============================================================================= 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 -0.875 -11.625 -1.494 -99.200 -91.000 HIS 11 0.900 1.721 1.233 -2.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A2 ASN 1 HA 0.00 -0.03 0.13 -0.75 4.76 4.11 2ew4A2 ASN 1 HB2 0.01 -0.17 0.06 -0.04 2.88 2.73 2ew4A2 ASN 1 HB3 0.01 0.03 0.04 -0.04 2.79 2.82 2ew4A2 ASN 1 HD21 0.01 -0.05 -0.15 -0.04 7.03 6.80 2ew4A2 ASN 1 HD22 0.00 0.02 -0.10 -0.04 7.74 7.62 2ew4A2 GLY 2 H 0.01 0.10 -0.06 -0.55 8.43 7.93 2ew4A2 GLY 2 HA2 -0.00 0.08 0.40 -0.51 4.01 3.97 2ew4A2 GLY 2 HA3 0.00 0.08 0.33 -0.51 4.01 3.91 2ew4A2 VAL 3 H 0.01 0.17 0.07 -0.55 8.24 7.94 2ew4A2 VAL 3 HA 0.02 0.19 0.55 -0.75 4.13 4.14 2ew4A2 VAL 3 HB 0.02 -0.01 0.08 -0.04 2.12 2.17 2ew4A2 VAL 3 HG13 0.05 0.03 -0.11 -0.04 0.97 0.89 2ew4A2 VAL 3 HG23 0.01 0.00 -0.16 -0.04 0.95 0.77 2ew4A2 CYS 4 H 0.06 0.63 0.52 -0.55 8.50 9.17 2ew4A2 CYS 4 HA 0.05 0.12 0.91 -0.75 4.58 4.91 2ew4A2 CYS 4 HB2 0.07 0.09 0.20 -0.04 2.97 3.29 2ew4A2 CYS 4 HB3 0.09 -0.00 0.02 -0.04 2.97 3.03 2ew4A2 CYS 5 H 0.05 0.23 0.18 -0.55 8.50 8.41 2ew4A2 CYS 5 HA 0.02 0.34 0.82 -0.75 4.58 5.01 2ew4A2 CYS 5 HB2 0.02 -0.00 -0.21 -0.04 2.97 2.74 2ew4A2 CYS 5 HB3 0.01 0.05 0.05 -0.04 2.97 3.04 2ew4A2 GLY 6 H -0.04 0.28 -0.08 -0.55 8.43 8.05 2ew4A2 GLY 6 HA2 0.04 0.25 0.79 -0.51 4.01 4.58 2ew4A2 GLY 6 HA3 0.03 0.02 0.36 -0.51 4.01 3.91 2ew4A2 TYR 7 H 0.12 0.20 0.05 -0.55 8.29 8.11 2ew4A2 TYR 7 HA -0.01 0.15 0.53 -0.75 4.56 4.47 2ew4A2 TYR 7 HB2 -0.01 0.01 0.11 -0.04 3.06 3.13 2ew4A2 TYR 7 HB3 -0.02 0.01 0.18 -0.04 2.98 3.11 2ew4A2 TYR 7 HD2 -0.01 0.00 0.03 -0.04 7.15 7.13 2ew4A2 TYR 7 HE2 -0.01 0.00 -0.01 -0.04 6.85 6.80 2ew4A2 LYS 8 H -0.05 0.66 -0.01 -0.55 8.42 8.47 2ew4A2 LYS 8 HA -0.11 0.03 0.25 -0.75 4.32 3.73 2ew4A2 LYS 8 HB2 -0.41 0.26 0.19 -0.04 1.87 1.87 2ew4A2 LYS 8 HB3 -0.19 -0.02 0.20 -0.04 1.79 1.74 2ew4A2 LYS 8 HG2 -0.16 0.00 -0.00 -0.04 1.46 1.26 2ew4A2 LYS 8 HG3 -0.35 -0.08 -0.27 -0.04 1.46 0.72 2ew4A2 LYS 8 HD2 -0.21 -0.00 -0.00 -0.04 1.69 1.43 2ew4A2 LYS 8 HD3 -0.22 -0.01 -0.04 -0.04 1.68 1.37 2ew4A2 LYS 8 HE2 -1.69 -0.02 -0.13 -0.04 2.99 1.10 2ew4A2 LYS 8 HE3 -0.59 0.06 -0.02 -0.04 2.99 2.40 2ew4A2 LEU 9 H -0.08 0.01 -0.51 -0.55 8.37 7.25 2ew4A2 LEU 9 HA -0.14 0.29 0.80 -0.75 4.35 4.54 2ew4A2 LEU 9 HB2 -0.14 -0.21 0.04 -0.04 1.64 1.29 2ew4A2 LEU 9 HB3 -0.27 0.08 0.04 -0.04 1.64 1.45 2ew4A2 LEU 9 HG -0.08 0.13 -0.62 -0.04 1.64 1.03 2ew4A2 LEU 9 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 2ew4A2 LEU 9 HD23 -0.09 0.06 -0.05 -0.04 0.89 0.78 2ew4A2 CYS 10 H -0.08 0.19 -0.16 -0.55 8.50 7.90 2ew4A2 CYS 10 HA 0.00 0.16 0.68 -0.75 4.58 4.67 2ew4A2 CYS 10 HB2 -0.01 0.01 0.06 -0.04 2.97 2.99 2ew4A2 CYS 10 HB3 0.02 0.03 -0.07 -0.04 2.97 2.91 2ew4A2 HIS 11 H 0.21 0.79 0.30 -0.55 8.41 9.17 2ew4A2 HIS 11 HA -0.00 0.09 0.34 -0.75 4.63 4.31 2ew4A2 HIS 11 HB2 -0.00 -0.01 0.09 -0.04 3.26 3.30 2ew4A2 HIS 11 HB3 -0.00 0.14 -0.15 -0.04 3.20 3.14 2ew4A2 HIS 11 HD2 0.00 -0.01 -0.05 -0.04 6.97 6.86 2ew4A2 HIS 11 HE1 0.01 -0.07 -0.07 -0.04 7.75 7.58 2ew4A2 CYS 13 H -0.04 0.73 0.25 -0.55 8.50 8.90 2ew4A2 CYS 13 HA -0.11 -0.04 -0.09 -0.75 4.58 3.59 2ew4A2 CYS 13 HB2 -0.02 0.04 0.03 -0.04 2.97 2.98 2ew4A2 CYS 13 HB3 -0.02 -0.03 0.01 -0.04 2.97 2.88