============================================================================= 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 -0.532 -11.435 -1.348 -99.200 -91.000 HIS 11 0.900 2.542 1.197 -2.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A18 ASN 1 HA -0.00 -0.01 0.19 -0.75 4.76 4.18 2ew4A18 ASN 1 HB2 -0.00 0.00 -0.01 -0.04 2.88 2.83 2ew4A18 ASN 1 HB3 -0.00 0.01 0.05 -0.04 2.79 2.80 2ew4A18 ASN 1 HD21 -0.00 0.04 -0.07 -0.04 7.03 6.96 2ew4A18 ASN 1 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66 2ew4A18 GLY 2 H -0.01 0.23 0.03 -0.55 8.43 8.14 2ew4A18 GLY 2 HA2 -0.00 0.06 0.40 -0.51 4.01 3.95 2ew4A18 GLY 2 HA3 -0.00 0.02 0.33 -0.51 4.01 3.84 2ew4A18 VAL 3 H -0.01 0.09 0.11 -0.55 8.24 7.88 2ew4A18 VAL 3 HA -0.01 0.05 0.54 -0.75 4.13 3.97 2ew4A18 VAL 3 HB -0.01 0.02 0.00 -0.04 2.12 2.09 2ew4A18 VAL 3 HG13 0.01 -0.00 -0.01 -0.04 0.97 0.92 2ew4A18 VAL 3 HG23 -0.01 -0.00 -0.02 -0.04 0.95 0.88 2ew4A18 CYS 4 H -0.04 0.11 -0.01 -0.55 8.50 8.01 2ew4A18 CYS 4 HA -0.06 0.13 0.64 -0.75 4.58 4.54 2ew4A18 CYS 4 HB2 -0.16 0.30 0.49 -0.04 2.97 3.56 2ew4A18 CYS 4 HB3 -0.09 -0.04 0.13 -0.04 2.97 2.93 2ew4A18 CYS 5 H -0.07 0.24 0.17 -0.55 8.50 8.29 2ew4A18 CYS 5 HA -0.15 0.25 0.51 -0.75 4.58 4.44 2ew4A18 CYS 5 HB2 -0.06 0.04 -0.39 -0.04 2.97 2.52 2ew4A18 CYS 5 HB3 -0.04 0.04 -0.08 -0.04 2.97 2.85 2ew4A18 GLY 6 H -0.05 0.20 -0.19 -0.55 8.43 7.84 2ew4A18 GLY 6 HA2 0.01 0.28 0.90 -0.51 4.01 4.69 2ew4A18 GLY 6 HA3 0.03 -0.00 0.36 -0.51 4.01 3.89 2ew4A18 TYR 7 H 0.15 0.20 0.09 -0.55 8.29 8.18 2ew4A18 TYR 7 HA -0.00 0.19 0.55 -0.75 4.56 4.55 2ew4A18 TYR 7 HB2 0.00 0.03 0.14 -0.04 3.06 3.19 2ew4A18 TYR 7 HB3 0.01 0.00 0.23 -0.04 2.98 3.18 2ew4A18 TYR 7 HD2 0.00 0.01 0.05 -0.04 7.15 7.17 2ew4A18 TYR 7 HE2 0.00 0.01 0.00 -0.04 6.85 6.82 2ew4A18 LYS 8 H -0.02 0.75 -0.17 -0.55 8.42 8.43 2ew4A18 LYS 8 HA -0.07 0.06 0.26 -0.75 4.32 3.81 2ew4A18 LYS 8 HB2 -0.28 0.26 0.19 -0.04 1.87 2.00 2ew4A18 LYS 8 HB3 -0.13 -0.02 0.14 -0.04 1.79 1.74 2ew4A18 LYS 8 HG2 -0.38 -0.08 -0.37 -0.04 1.46 0.59 2ew4A18 LYS 8 HG3 -0.29 0.01 -0.07 -0.04 1.46 1.07 2ew4A18 LYS 8 HD2 -0.09 0.00 0.02 -0.04 1.69 1.58 2ew4A18 LYS 8 HD3 -0.08 0.01 0.03 -0.04 1.68 1.61 2ew4A18 LYS 8 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.91 2ew4A18 LYS 8 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.87 2ew4A18 LEU 9 H -0.00 -0.06 -1.13 -0.55 8.37 6.63 2ew4A18 LEU 9 HA 0.04 0.19 0.47 -0.75 4.35 4.30 2ew4A18 LEU 9 HB2 0.06 -0.18 0.09 -0.04 1.64 1.57 2ew4A18 LEU 9 HB3 0.17 0.08 0.04 -0.04 1.64 1.89 2ew4A18 LEU 9 HG 0.06 0.16 -0.10 -0.04 1.64 1.72 2ew4A18 LEU 9 HD13 0.11 -0.02 0.01 -0.04 0.93 1.00 2ew4A18 LEU 9 HD23 0.05 0.03 -0.05 -0.04 0.89 0.88 2ew4A18 CYS 10 H -0.00 0.53 0.02 -0.55 8.50 8.51 2ew4A18 CYS 10 HA -0.10 0.17 0.72 -0.75 4.58 4.60 2ew4A18 CYS 10 HB2 -0.01 0.01 0.12 -0.04 2.97 3.05 2ew4A18 CYS 10 HB3 -0.02 0.00 -0.05 -0.04 2.97 2.86 2ew4A18 HIS 11 H -0.20 1.06 0.35 -0.55 8.41 9.08 2ew4A18 HIS 11 HA -0.00 0.05 0.27 -0.75 4.63 4.20 2ew4A18 HIS 11 HB2 0.00 -0.03 0.08 -0.04 3.26 3.28 2ew4A18 HIS 11 HB3 -0.00 0.22 -0.07 -0.04 3.20 3.30 2ew4A18 HIS 11 HD2 0.00 -0.04 -0.34 -0.04 6.97 6.55 2ew4A18 HIS 11 HE1 0.01 -0.00 -0.11 -0.04 7.75 7.60 2ew4A18 CYS 13 H 0.03 0.14 0.07 -0.55 8.50 8.20 2ew4A18 CYS 13 HA 0.10 0.01 -0.08 -0.75 4.58 3.86 2ew4A18 CYS 13 HB2 0.02 0.02 0.09 -0.04 2.97 3.06 2ew4A18 CYS 13 HB3 0.03 -0.01 0.05 -0.04 2.97 3.00