============================================================================= 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 -2.024 -7.323 -6.870 -99.200 -91.000 HIS 11 0.900 4.116 3.634 -2.211 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A16 ASN 1 HA 0.01 -0.04 0.12 -0.75 4.76 4.10 2ew4A16 ASN 1 HB2 0.01 0.02 0.07 -0.04 2.88 2.94 2ew4A16 ASN 1 HB3 0.00 -0.02 0.05 -0.04 2.79 2.78 2ew4A16 ASN 1 HD21 0.01 0.01 0.03 -0.04 7.03 7.03 2ew4A16 ASN 1 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 2ew4A16 GLY 2 H 0.00 0.11 0.06 -0.55 8.43 8.06 2ew4A16 GLY 2 HA2 0.01 0.13 0.46 -0.51 4.01 4.09 2ew4A16 GLY 2 HA3 0.00 -0.02 0.30 -0.51 4.01 3.78 2ew4A16 VAL 3 H 0.00 0.04 -0.06 -0.55 8.24 7.68 2ew4A16 VAL 3 HA 0.01 0.04 0.40 -0.75 4.13 3.82 2ew4A16 VAL 3 HB 0.00 0.01 0.02 -0.04 2.12 2.11 2ew4A16 VAL 3 HG13 0.00 -0.02 -0.23 -0.04 0.97 0.68 2ew4A16 VAL 3 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.86 2ew4A16 CYS 4 H 0.05 0.42 -0.05 -0.55 8.50 8.38 2ew4A16 CYS 4 HA 0.03 0.16 0.90 -0.75 4.58 4.92 2ew4A16 CYS 4 HB2 0.07 0.14 0.42 -0.04 2.97 3.56 2ew4A16 CYS 4 HB3 0.04 -0.03 0.02 -0.04 2.97 2.96 2ew4A16 CYS 5 H 0.03 0.23 0.10 -0.55 8.50 8.30 2ew4A16 CYS 5 HA 0.05 0.12 0.80 -0.75 4.58 4.80 2ew4A16 CYS 5 HB2 0.01 0.05 0.11 -0.04 2.97 3.11 2ew4A16 CYS 5 HB3 0.02 -0.03 -0.13 -0.04 2.97 2.78 2ew4A16 GLY 6 H 0.07 0.76 0.22 -0.55 8.43 8.94 2ew4A16 GLY 6 HA2 0.06 0.21 0.74 -0.51 4.01 4.51 2ew4A16 GLY 6 HA3 0.14 -0.01 0.41 -0.51 4.01 4.05 2ew4A16 TYR 7 H 0.40 0.18 0.09 -0.55 8.29 8.41 2ew4A16 TYR 7 HA 0.00 0.13 0.48 -0.75 4.56 4.42 2ew4A16 TYR 7 HB2 -0.00 0.00 0.18 -0.04 3.06 3.20 2ew4A16 TYR 7 HB3 0.00 0.04 0.17 -0.04 2.98 3.15 2ew4A16 TYR 7 HD2 -0.00 -0.05 0.05 -0.04 7.15 7.11 2ew4A16 TYR 7 HE2 -0.00 0.01 0.00 -0.04 6.85 6.82 2ew4A16 LYS 8 H 0.03 0.76 -0.04 -0.55 8.42 8.62 2ew4A16 LYS 8 HA 0.02 0.03 0.21 -0.75 4.32 3.83 2ew4A16 LYS 8 HB2 0.05 0.26 0.16 -0.04 1.87 2.30 2ew4A16 LYS 8 HB3 0.03 -0.03 0.20 -0.04 1.79 1.94 2ew4A16 LYS 8 HG2 0.02 -0.06 -0.26 -0.04 1.46 1.12 2ew4A16 LYS 8 HG3 0.02 0.00 -0.05 -0.04 1.46 1.39 2ew4A16 LYS 8 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2ew4A16 LYS 8 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 2ew4A16 LYS 8 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2ew4A16 LYS 8 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2ew4A16 LEU 9 H 0.06 0.06 -0.46 -0.55 8.37 7.49 2ew4A16 LEU 9 HA 0.05 0.13 0.63 -0.75 4.35 4.40 2ew4A16 LEU 9 HB2 0.05 0.16 -0.29 -0.04 1.64 1.53 2ew4A16 LEU 9 HB3 0.07 -0.12 -0.09 -0.04 1.64 1.46 2ew4A16 LEU 9 HG 0.08 0.03 -0.33 -0.04 1.64 1.38 2ew4A16 LEU 9 HD13 0.04 0.04 0.03 -0.04 0.93 1.00 2ew4A16 LEU 9 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2ew4A16 CYS 10 H 0.04 0.19 0.05 -0.55 8.50 8.24 2ew4A16 CYS 10 HA 0.06 0.12 0.69 -0.75 4.58 4.70 2ew4A16 CYS 10 HB2 0.02 0.02 0.06 -0.04 2.97 3.03 2ew4A16 CYS 10 HB3 0.02 0.00 -0.15 -0.04 2.97 2.80 2ew4A16 HIS 11 H 0.11 0.81 0.16 -0.55 8.41 8.94 2ew4A16 HIS 11 HA 0.01 0.15 0.48 -0.75 4.63 4.52 2ew4A16 HIS 11 HB2 0.01 0.05 -0.28 -0.04 3.26 3.01 2ew4A16 HIS 11 HB3 0.02 0.04 0.04 -0.04 3.20 3.26 2ew4A16 HIS 11 HD2 0.01 0.01 -0.00 -0.04 6.97 6.94 2ew4A16 HIS 11 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 2ew4A16 CYS 13 H 0.05 0.70 0.22 -0.55 8.50 8.92 2ew4A16 CYS 13 HA 0.08 -0.04 -0.07 -0.75 4.58 3.79 2ew4A16 CYS 13 HB2 0.03 0.15 0.14 -0.04 2.97 3.25 2ew4A16 CYS 13 HB3 0.03 -0.07 0.07 -0.04 2.97 2.96