============================================================================= 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 -1.586 -7.054 -7.135 -99.200 -91.000 HIS 11 0.900 2.154 1.769 -2.845 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A4 ASN 1 HA -0.00 -0.09 0.17 -0.75 4.76 4.09 2ew4A4 ASN 1 HB2 -0.00 -0.02 0.05 -0.04 2.88 2.87 2ew4A4 ASN 1 HB3 -0.00 -0.02 -0.03 -0.04 2.79 2.70 2ew4A4 ASN 1 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.98 2ew4A4 ASN 1 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 2ew4A4 GLY 2 H -0.00 0.10 -0.02 -0.55 8.43 7.96 2ew4A4 GLY 2 HA2 0.01 -0.03 0.35 -0.51 4.01 3.83 2ew4A4 GLY 2 HA3 0.00 0.08 0.47 -0.51 4.01 4.06 2ew4A4 VAL 3 H -0.00 0.63 0.15 -0.55 8.24 8.46 2ew4A4 VAL 3 HA -0.00 -0.04 0.45 -0.75 4.13 3.79 2ew4A4 VAL 3 HB 0.01 -0.02 0.04 -0.04 2.12 2.10 2ew4A4 VAL 3 HG13 -0.01 0.03 0.02 -0.04 0.97 0.97 2ew4A4 VAL 3 HG23 -0.01 -0.04 -0.21 -0.04 0.95 0.65 2ew4A4 CYS 4 H -0.09 0.44 0.10 -0.55 8.50 8.40 2ew4A4 CYS 4 HA -0.06 0.17 0.92 -0.75 4.58 4.86 2ew4A4 CYS 4 HB2 -0.19 0.13 0.37 -0.04 2.97 3.23 2ew4A4 CYS 4 HB3 -0.09 0.00 0.04 -0.04 2.97 2.89 2ew4A4 CYS 5 H -0.06 0.21 0.15 -0.55 8.50 8.26 2ew4A4 CYS 5 HA -0.08 0.26 1.02 -0.75 4.58 5.03 2ew4A4 CYS 5 HB2 -0.03 0.03 0.07 -0.04 2.97 3.00 2ew4A4 CYS 5 HB3 -0.02 -0.02 -0.06 -0.04 2.97 2.83 2ew4A4 GLY 6 H -0.00 0.46 0.12 -0.55 8.43 8.47 2ew4A4 GLY 6 HA2 0.01 0.21 0.80 -0.51 4.01 4.52 2ew4A4 GLY 6 HA3 0.12 -0.00 0.36 -0.51 4.01 3.98 2ew4A4 TYR 7 H 0.41 0.20 0.09 -0.55 8.29 8.44 2ew4A4 TYR 7 HA 0.00 0.11 0.50 -0.75 4.56 4.42 2ew4A4 TYR 7 HB2 0.02 0.01 0.18 -0.04 3.06 3.23 2ew4A4 TYR 7 HB3 0.01 0.05 0.15 -0.04 2.98 3.15 2ew4A4 TYR 7 HD2 0.01 -0.04 0.05 -0.04 7.15 7.13 2ew4A4 TYR 7 HE2 0.01 0.01 0.00 -0.04 6.85 6.83 2ew4A4 LYS 8 H 0.02 0.71 0.23 -0.55 8.42 8.82 2ew4A4 LYS 8 HA 0.02 0.02 0.26 -0.75 4.32 3.87 2ew4A4 LYS 8 HB2 0.02 -0.01 0.16 -0.04 1.87 2.00 2ew4A4 LYS 8 HB3 0.02 -0.02 0.01 -0.04 1.79 1.76 2ew4A4 LYS 8 HG2 0.07 -0.01 -0.37 -0.04 1.46 1.11 2ew4A4 LYS 8 HG3 0.06 0.06 0.17 -0.04 1.46 1.70 2ew4A4 LYS 8 HD2 0.03 -0.02 0.05 -0.04 1.69 1.70 2ew4A4 LYS 8 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 2ew4A4 LYS 8 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 2ew4A4 LYS 8 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.98 2ew4A4 LEU 9 H 0.05 0.03 -0.42 -0.55 8.37 7.48 2ew4A4 LEU 9 HA 0.05 0.11 0.57 -0.75 4.35 4.32 2ew4A4 LEU 9 HB2 0.08 0.20 -0.23 -0.04 1.64 1.65 2ew4A4 LEU 9 HB3 0.12 -0.10 -0.14 -0.04 1.64 1.47 2ew4A4 LEU 9 HG 0.18 0.02 -0.33 -0.04 1.64 1.47 2ew4A4 LEU 9 HD13 0.06 0.03 0.06 -0.04 0.93 1.03 2ew4A4 LEU 9 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.87 2ew4A4 CYS 10 H 0.04 0.21 0.10 -0.55 8.50 8.30 2ew4A4 CYS 10 HA -0.07 0.31 1.02 -0.75 4.58 5.08 2ew4A4 CYS 10 HB2 0.01 0.00 0.05 -0.04 2.97 2.99 2ew4A4 CYS 10 HB3 -0.01 0.02 -0.16 -0.04 2.97 2.78 2ew4A4 HIS 11 H -0.22 0.91 0.23 -0.55 8.41 8.79 2ew4A4 HIS 11 HA 0.01 0.12 0.37 -0.75 4.63 4.38 2ew4A4 HIS 11 HB2 0.01 0.01 0.08 -0.04 3.26 3.31 2ew4A4 HIS 11 HB3 0.01 0.11 -0.22 -0.04 3.20 3.06 2ew4A4 HIS 11 HD2 0.01 -0.03 -0.24 -0.04 6.97 6.67 2ew4A4 HIS 11 HE1 0.01 0.01 -0.10 -0.04 7.75 7.62 2ew4A4 CYS 13 H 0.03 0.41 0.10 -0.55 8.50 8.49 2ew4A4 CYS 13 HA 0.10 -0.01 -0.09 -0.75 4.58 3.83 2ew4A4 CYS 13 HB2 0.02 0.03 0.08 -0.04 2.97 3.05 2ew4A4 CYS 13 HB3 0.03 -0.04 0.05 -0.04 2.97 2.96