============================================================================= 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 -0.043 -10.582 -4.166 -99.200 -91.000 HIS 11 0.900 4.543 3.662 -1.973 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A8 ASN 1 HA -0.01 -0.05 0.15 -0.75 4.76 4.09 2ew4A8 ASN 1 HB2 -0.02 -0.04 0.04 -0.04 2.88 2.82 2ew4A8 ASN 1 HB3 -0.02 -0.01 0.03 -0.04 2.79 2.75 2ew4A8 ASN 1 HD21 -0.04 0.09 -0.16 -0.04 7.03 6.88 2ew4A8 ASN 1 HD22 -0.05 -0.07 -0.18 -0.04 7.74 7.39 2ew4A8 GLY 2 H -0.02 0.08 0.05 -0.55 8.43 8.00 2ew4A8 GLY 2 HA2 -0.01 0.08 0.55 -0.51 4.01 4.12 2ew4A8 GLY 2 HA3 -0.01 -0.00 0.29 -0.51 4.01 3.77 2ew4A8 VAL 3 H -0.01 0.19 0.17 -0.55 8.24 8.04 2ew4A8 VAL 3 HA -0.04 0.10 0.70 -0.75 4.13 4.15 2ew4A8 VAL 3 HB -0.00 -0.02 0.05 -0.04 2.12 2.11 2ew4A8 VAL 3 HG13 -0.00 -0.00 -0.23 -0.04 0.97 0.69 2ew4A8 VAL 3 HG23 -0.01 0.06 -0.08 -0.04 0.95 0.87 2ew4A8 CYS 4 H -0.03 0.20 -0.16 -0.55 8.50 7.97 2ew4A8 CYS 4 HA 0.01 0.08 0.64 -0.75 4.58 4.56 2ew4A8 CYS 4 HB2 0.01 0.33 0.49 -0.04 2.97 3.77 2ew4A8 CYS 4 HB3 0.02 -0.00 0.06 -0.04 2.97 3.01 2ew4A8 CYS 5 H 0.02 0.21 0.24 -0.55 8.50 8.42 2ew4A8 CYS 5 HA 0.03 0.21 1.10 -0.75 4.58 5.17 2ew4A8 CYS 5 HB2 0.01 0.01 0.13 -0.04 2.97 3.08 2ew4A8 CYS 5 HB3 0.01 -0.01 -0.05 -0.04 2.97 2.88 2ew4A8 GLY 6 H 0.04 0.80 0.27 -0.55 8.43 9.00 2ew4A8 GLY 6 HA2 0.05 0.24 0.93 -0.51 4.01 4.72 2ew4A8 GLY 6 HA3 0.07 -0.03 0.38 -0.51 4.01 3.92 2ew4A8 TYR 7 H 0.16 0.17 0.09 -0.55 8.29 8.16 2ew4A8 TYR 7 HA 0.00 0.12 0.50 -0.75 4.56 4.43 2ew4A8 TYR 7 HB2 0.00 0.00 0.12 -0.04 3.06 3.15 2ew4A8 TYR 7 HB3 0.00 0.01 0.19 -0.04 2.98 3.14 2ew4A8 TYR 7 HD2 0.00 -0.00 0.03 -0.04 7.15 7.14 2ew4A8 TYR 7 HE2 -0.00 0.00 -0.01 -0.04 6.85 6.80 2ew4A8 LYS 8 H -0.03 0.65 0.19 -0.55 8.42 8.67 2ew4A8 LYS 8 HA -0.09 0.02 0.27 -0.75 4.32 3.77 2ew4A8 LYS 8 HB2 -0.43 0.24 0.12 -0.04 1.87 1.76 2ew4A8 LYS 8 HB3 -0.18 -0.02 0.20 -0.04 1.79 1.75 2ew4A8 LYS 8 HG2 -0.17 -0.00 0.01 -0.04 1.46 1.26 2ew4A8 LYS 8 HG3 -0.20 -0.02 -0.05 -0.04 1.46 1.14 2ew4A8 LYS 8 HD2 -0.28 -0.01 -0.06 -0.04 1.69 1.30 2ew4A8 LYS 8 HD3 -1.34 0.01 -0.23 -0.04 1.68 0.08 2ew4A8 LYS 8 HE2 -0.39 0.05 0.00 -0.04 2.99 2.61 2ew4A8 LYS 8 HE3 -0.20 -0.02 -0.00 -0.04 2.99 2.73 2ew4A8 LEU 9 H -0.01 0.11 -0.31 -0.55 8.37 7.61 2ew4A8 LEU 9 HA -0.01 0.11 0.52 -0.75 4.35 4.21 2ew4A8 LEU 9 HB2 0.01 0.04 -0.07 -0.04 1.64 1.57 2ew4A8 LEU 9 HB3 -0.02 0.19 -0.14 -0.04 1.64 1.63 2ew4A8 LEU 9 HG 0.03 -0.22 -0.40 -0.04 1.64 1.02 2ew4A8 LEU 9 HD13 0.04 -0.00 -0.19 -0.04 0.93 0.74 2ew4A8 LEU 9 HD23 0.05 0.07 -0.11 -0.04 0.89 0.85 2ew4A8 CYS 10 H 0.02 0.22 0.10 -0.55 8.50 8.29 2ew4A8 CYS 10 HA 0.04 0.23 1.02 -0.75 4.58 5.12 2ew4A8 CYS 10 HB2 0.02 0.01 0.04 -0.04 2.97 3.00 2ew4A8 CYS 10 HB3 0.02 0.02 -0.16 -0.04 2.97 2.80 2ew4A8 HIS 11 H 0.08 0.93 0.16 -0.55 8.41 9.03 2ew4A8 HIS 11 HA 0.00 0.15 0.42 -0.75 4.63 4.45 2ew4A8 HIS 11 HB2 0.01 0.09 -0.23 -0.04 3.26 3.08 2ew4A8 HIS 11 HB3 0.01 0.01 -0.04 -0.04 3.20 3.14 2ew4A8 HIS 11 HD2 0.01 -0.03 -0.08 -0.04 6.97 6.83 2ew4A8 HIS 11 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 2ew4A8 CYS 13 H -0.06 0.14 0.06 -0.55 8.50 8.09 2ew4A8 CYS 13 HA -0.01 0.02 -0.09 -0.75 4.58 3.74 2ew4A8 CYS 13 HB2 -0.02 0.01 0.09 -0.04 2.97 3.00 2ew4A8 CYS 13 HB3 -0.00 -0.01 0.05 -0.04 2.97 2.96