============================================================================= 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 -0.945 -10.668 -3.494 -99.200 -91.000 HIS 11 0.900 1.121 0.905 -2.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A14 ASN 1 HA 0.02 -0.04 0.15 -0.75 4.76 4.13 2ew4A14 ASN 1 HB2 0.01 -0.27 0.14 -0.04 2.88 2.72 2ew4A14 ASN 1 HB3 0.01 0.01 0.07 -0.04 2.79 2.83 2ew4A14 ASN 1 HD21 0.01 -0.00 0.01 -0.04 7.03 7.01 2ew4A14 ASN 1 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 2ew4A14 GLY 2 H 0.01 0.02 0.01 -0.55 8.43 7.92 2ew4A14 GLY 2 HA2 0.00 -0.06 0.35 -0.51 4.01 3.79 2ew4A14 GLY 2 HA3 0.01 0.17 0.41 -0.51 4.01 4.08 2ew4A14 VAL 3 H -0.00 0.12 0.02 -0.55 8.24 7.83 2ew4A14 VAL 3 HA -0.00 0.07 0.42 -0.75 4.13 3.86 2ew4A14 VAL 3 HB -0.02 0.01 0.20 -0.04 2.12 2.27 2ew4A14 VAL 3 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.79 2ew4A14 VAL 3 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.89 2ew4A14 CYS 4 H -0.01 0.56 -0.13 -0.55 8.50 8.38 2ew4A14 CYS 4 HA -0.05 0.04 0.55 -0.75 4.58 4.36 2ew4A14 CYS 4 HB2 0.06 0.22 0.56 -0.04 2.97 3.77 2ew4A14 CYS 4 HB3 -0.00 -0.05 0.11 -0.04 2.97 2.98 2ew4A14 CYS 5 H -0.09 0.31 0.22 -0.55 8.50 8.39 2ew4A14 CYS 5 HA -0.27 0.01 0.65 -0.75 4.58 4.21 2ew4A14 CYS 5 HB2 -0.08 0.02 0.05 -0.04 2.97 2.93 2ew4A14 CYS 5 HB3 -0.06 0.03 0.01 -0.04 2.97 2.91 2ew4A14 GLY 6 H -0.20 0.78 0.13 -0.55 8.43 8.60 2ew4A14 GLY 6 HA2 0.00 0.21 0.77 -0.51 4.01 4.48 2ew4A14 GLY 6 HA3 0.05 -0.03 0.40 -0.51 4.01 3.92 2ew4A14 TYR 7 H 0.18 0.19 0.10 -0.55 8.29 8.21 2ew4A14 TYR 7 HA 0.00 0.16 0.54 -0.75 4.56 4.51 2ew4A14 TYR 7 HB2 0.02 0.02 0.14 -0.04 3.06 3.20 2ew4A14 TYR 7 HB3 0.02 -0.00 0.24 -0.04 2.98 3.20 2ew4A14 TYR 7 HD2 0.01 0.01 0.05 -0.04 7.15 7.18 2ew4A14 TYR 7 HE2 0.00 0.00 0.00 -0.04 6.85 6.82 2ew4A14 LYS 8 H -0.03 0.76 -0.10 -0.55 8.42 8.51 2ew4A14 LYS 8 HA -0.09 0.04 0.27 -0.75 4.32 3.78 2ew4A14 LYS 8 HB2 -0.26 0.24 0.31 -0.04 1.87 2.11 2ew4A14 LYS 8 HB3 -0.15 -0.04 0.09 -0.04 1.79 1.65 2ew4A14 LYS 8 HG2 -0.55 -0.09 -0.49 -0.04 1.46 0.30 2ew4A14 LYS 8 HG3 -0.37 0.00 -0.08 -0.04 1.46 0.98 2ew4A14 LYS 8 HD2 -0.12 -0.01 0.01 -0.04 1.69 1.53 2ew4A14 LYS 8 HD3 -0.11 0.02 0.01 -0.04 1.68 1.56 2ew4A14 LYS 8 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.88 2ew4A14 LYS 8 HE3 -0.09 -0.00 -0.04 -0.04 2.99 2.81 2ew4A14 LEU 9 H -0.02 0.07 -1.14 -0.55 8.37 6.73 2ew4A14 LEU 9 HA -0.01 0.15 0.73 -0.75 4.35 4.46 2ew4A14 LEU 9 HB2 0.08 -0.07 0.02 -0.04 1.64 1.63 2ew4A14 LEU 9 HB3 0.11 0.08 -0.11 -0.04 1.64 1.68 2ew4A14 LEU 9 HG 0.05 -0.00 -0.03 -0.04 1.64 1.62 2ew4A14 LEU 9 HD13 0.00 0.02 -0.04 -0.04 0.93 0.87 2ew4A14 LEU 9 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2ew4A14 CYS 10 H -0.03 0.20 0.14 -0.55 8.50 8.27 2ew4A14 CYS 10 HA -0.20 0.03 0.57 -0.75 4.58 4.24 2ew4A14 CYS 10 HB2 -0.03 0.01 0.05 -0.04 2.97 2.96 2ew4A14 CYS 10 HB3 -0.06 -0.01 -0.11 -0.04 2.97 2.75 2ew4A14 HIS 11 H -0.29 0.35 -0.30 -0.55 8.41 7.63 2ew4A14 HIS 11 HA 0.00 0.11 0.31 -0.75 4.63 4.29 2ew4A14 HIS 11 HB2 0.01 -0.01 0.04 -0.04 3.26 3.26 2ew4A14 HIS 11 HB3 0.01 0.11 -0.15 -0.04 3.20 3.12 2ew4A14 HIS 11 HD2 0.02 -0.04 -0.23 -0.04 6.97 6.67 2ew4A14 HIS 11 HE1 0.01 -0.05 -0.01 -0.04 7.75 7.66 2ew4A14 CYS 13 H 0.05 0.55 0.05 -0.55 8.50 8.61 2ew4A14 CYS 13 HA 0.09 -0.10 -0.07 -0.75 4.58 3.74 2ew4A14 CYS 13 HB2 0.03 0.42 0.25 -0.04 2.97 3.63 2ew4A14 CYS 13 HB3 0.03 -0.10 0.10 -0.04 2.97 2.96