============================================================================= 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 -2.523 -7.800 -6.371 -99.200 -91.000 HIS 11 0.900 1.621 1.102 -2.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A3 ASN 1 HA -0.01 -0.11 0.18 -0.75 4.76 4.06 2ew4A3 ASN 1 HB2 -0.02 0.03 -0.06 -0.04 2.88 2.79 2ew4A3 ASN 1 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.74 2ew4A3 ASN 1 HD21 -0.03 0.55 -0.10 -0.04 7.03 7.40 2ew4A3 ASN 1 HD22 -0.04 -0.09 -0.07 -0.04 7.74 7.51 2ew4A3 GLY 2 H -0.01 0.05 0.06 -0.55 8.43 7.98 2ew4A3 GLY 2 HA2 -0.02 0.13 0.51 -0.51 4.01 4.12 2ew4A3 GLY 2 HA3 -0.01 -0.03 0.32 -0.51 4.01 3.78 2ew4A3 VAL 3 H -0.02 0.03 0.01 -0.55 8.24 7.71 2ew4A3 VAL 3 HA -0.05 0.07 0.43 -0.75 4.13 3.82 2ew4A3 VAL 3 HB -0.01 0.01 0.00 -0.04 2.12 2.08 2ew4A3 VAL 3 HG13 -0.01 0.01 0.01 -0.04 0.97 0.93 2ew4A3 VAL 3 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.73 2ew4A3 CYS 4 H -0.16 0.55 0.05 -0.55 8.50 8.39 2ew4A3 CYS 4 HA -0.07 0.15 0.91 -0.75 4.58 4.82 2ew4A3 CYS 4 HB2 -0.32 0.12 0.37 -0.04 2.97 3.10 2ew4A3 CYS 4 HB3 -0.11 -0.02 0.01 -0.04 2.97 2.81 2ew4A3 CYS 5 H -0.02 0.22 0.09 -0.55 8.50 8.23 2ew4A3 CYS 5 HA 0.07 0.10 0.67 -0.75 4.58 4.67 2ew4A3 CYS 5 HB2 0.00 0.05 0.13 -0.04 2.97 3.11 2ew4A3 CYS 5 HB3 0.03 -0.02 -0.10 -0.04 2.97 2.83 2ew4A3 GLY 6 H 0.17 0.61 0.04 -0.55 8.43 8.70 2ew4A3 GLY 6 HA2 0.10 0.21 0.68 -0.51 4.01 4.49 2ew4A3 GLY 6 HA3 0.23 0.02 0.39 -0.51 4.01 4.15 2ew4A3 TYR 7 H 0.43 0.20 0.07 -0.55 8.29 8.44 2ew4A3 TYR 7 HA 0.02 0.14 0.49 -0.75 4.56 4.46 2ew4A3 TYR 7 HB2 0.01 0.00 0.18 -0.04 3.06 3.21 2ew4A3 TYR 7 HB3 0.01 0.05 0.16 -0.04 2.98 3.15 2ew4A3 TYR 7 HD2 0.02 -0.05 0.05 -0.04 7.15 7.13 2ew4A3 TYR 7 HE2 0.01 0.01 0.00 -0.04 6.85 6.84 2ew4A3 LYS 8 H 0.05 0.76 -0.05 -0.55 8.42 8.62 2ew4A3 LYS 8 HA 0.03 0.03 0.21 -0.75 4.32 3.84 2ew4A3 LYS 8 HB2 0.06 0.28 0.13 -0.04 1.87 2.29 2ew4A3 LYS 8 HB3 0.03 -0.03 0.21 -0.04 1.79 1.96 2ew4A3 LYS 8 HG2 0.02 -0.00 0.00 -0.04 1.46 1.43 2ew4A3 LYS 8 HG3 0.03 -0.05 -0.24 -0.04 1.46 1.15 2ew4A3 LYS 8 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 2ew4A3 LYS 8 HD3 0.04 0.03 -0.06 -0.04 1.68 1.65 2ew4A3 LYS 8 HE2 0.02 0.01 0.04 -0.04 2.99 3.02 2ew4A3 LYS 8 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 2ew4A3 LEU 9 H 0.10 0.01 -0.61 -0.55 8.37 7.32 2ew4A3 LEU 9 HA 0.06 0.21 0.79 -0.75 4.35 4.65 2ew4A3 LEU 9 HB2 0.08 -0.14 -0.01 -0.04 1.64 1.52 2ew4A3 LEU 9 HB3 0.00 0.07 -0.05 -0.04 1.64 1.62 2ew4A3 LEU 9 HG 0.05 0.14 -0.58 -0.04 1.64 1.22 2ew4A3 LEU 9 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 2ew4A3 LEU 9 HD23 0.01 0.04 0.00 -0.04 0.89 0.90 2ew4A3 CYS 10 H 0.07 0.20 -0.02 -0.55 8.50 8.21 2ew4A3 CYS 10 HA 0.10 0.11 0.55 -0.75 4.58 4.59 2ew4A3 CYS 10 HB2 0.05 0.03 0.06 -0.04 2.97 3.06 2ew4A3 CYS 10 HB3 0.03 -0.00 -0.13 -0.04 2.97 2.83 2ew4A3 HIS 11 H -0.01 0.68 0.15 -0.55 8.41 8.69 2ew4A3 HIS 11 HA 0.01 0.11 0.36 -0.75 4.63 4.35 2ew4A3 HIS 11 HB2 0.01 -0.00 0.08 -0.04 3.26 3.31 2ew4A3 HIS 11 HB3 0.01 0.11 -0.24 -0.04 3.20 3.04 2ew4A3 HIS 11 HD2 0.01 -0.00 -0.05 -0.04 6.97 6.89 2ew4A3 HIS 11 HE1 0.04 -0.10 0.03 -0.04 7.75 7.67 2ew4A3 CYS 13 H -0.08 0.65 0.18 -0.55 8.50 8.71 2ew4A3 CYS 13 HA -0.10 -0.05 -0.08 -0.75 4.58 3.61 2ew4A3 CYS 13 HB2 -0.05 0.18 0.12 -0.04 2.97 3.18 2ew4A3 CYS 13 HB3 -0.03 -0.07 0.06 -0.04 2.97 2.89