============================================================================= 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 -4.675 -9.548 -3.682 -99.200 -91.000 HIS 11 0.900 1.741 1.025 -2.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A11 ASN 1 HA 0.00 -0.08 0.18 -0.75 4.76 4.11 2ew4A11 ASN 1 HB2 0.00 0.02 0.05 -0.04 2.88 2.91 2ew4A11 ASN 1 HB3 0.00 0.02 -0.03 -0.04 2.79 2.74 2ew4A11 ASN 1 HD21 0.00 0.03 0.01 -0.04 7.03 7.04 2ew4A11 ASN 1 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2ew4A11 GLY 2 H 0.01 0.06 -0.00 -0.55 8.43 7.95 2ew4A11 GLY 2 HA2 0.00 0.14 0.42 -0.51 4.01 4.06 2ew4A11 GLY 2 HA3 0.00 0.08 0.33 -0.51 4.01 3.91 2ew4A11 VAL 3 H 0.01 0.16 -0.00 -0.55 8.24 7.86 2ew4A11 VAL 3 HA 0.03 0.19 0.65 -0.75 4.13 4.24 2ew4A11 VAL 3 HB 0.02 0.00 0.12 -0.04 2.12 2.23 2ew4A11 VAL 3 HG13 0.05 0.04 -0.14 -0.04 0.97 0.87 2ew4A11 VAL 3 HG23 0.02 0.02 -0.12 -0.04 0.95 0.82 2ew4A11 CYS 4 H 0.06 0.46 0.16 -0.55 8.50 8.62 2ew4A11 CYS 4 HA 0.05 0.08 0.67 -0.75 4.58 4.62 2ew4A11 CYS 4 HB2 0.07 0.09 0.29 -0.04 2.97 3.38 2ew4A11 CYS 4 HB3 0.09 -0.02 0.02 -0.04 2.97 3.03 2ew4A11 CYS 5 H 0.05 0.23 0.19 -0.55 8.50 8.43 2ew4A11 CYS 5 HA 0.03 0.33 0.82 -0.75 4.58 5.01 2ew4A11 CYS 5 HB2 0.02 0.02 -0.19 -0.04 2.97 2.78 2ew4A11 CYS 5 HB3 0.00 0.05 0.07 -0.04 2.97 3.05 2ew4A11 GLY 6 H -0.01 0.28 -0.07 -0.55 8.43 8.09 2ew4A11 GLY 6 HA2 0.06 0.25 0.78 -0.51 4.01 4.59 2ew4A11 GLY 6 HA3 0.12 0.02 0.34 -0.51 4.01 3.97 2ew4A11 TYR 7 H 0.36 0.18 0.03 -0.55 8.29 8.31 2ew4A11 TYR 7 HA -0.01 0.13 0.49 -0.75 4.56 4.41 2ew4A11 TYR 7 HB2 -0.02 0.00 0.16 -0.04 3.06 3.17 2ew4A11 TYR 7 HB3 -0.01 0.05 0.16 -0.04 2.98 3.13 2ew4A11 TYR 7 HD2 -0.01 -0.06 0.04 -0.04 7.15 7.09 2ew4A11 TYR 7 HE2 -0.00 0.01 -0.00 -0.04 6.85 6.82 2ew4A11 LYS 8 H -0.00 0.67 -0.08 -0.55 8.42 8.45 2ew4A11 LYS 8 HA -0.01 0.01 0.27 -0.75 4.32 3.83 2ew4A11 LYS 8 HB2 0.03 0.27 0.39 -0.04 1.87 2.51 2ew4A11 LYS 8 HB3 0.00 -0.03 0.18 -0.04 1.79 1.90 2ew4A11 LYS 8 HG2 -0.00 -0.00 -0.02 -0.04 1.46 1.39 2ew4A11 LYS 8 HG3 0.01 -0.09 -0.38 -0.04 1.46 0.96 2ew4A11 LYS 8 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2ew4A11 LYS 8 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 2ew4A11 LYS 8 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 2ew4A11 LYS 8 HE3 0.06 -0.05 -0.10 -0.04 2.99 2.87 2ew4A11 LEU 9 H -0.03 0.07 -0.27 -0.55 8.37 7.59 2ew4A11 LEU 9 HA -0.10 0.20 0.54 -0.75 4.35 4.23 2ew4A11 LEU 9 HB2 -0.07 0.17 -0.34 -0.04 1.64 1.36 2ew4A11 LEU 9 HB3 -0.12 -0.20 -0.02 -0.04 1.64 1.26 2ew4A11 LEU 9 HG -0.66 0.01 -0.08 -0.04 1.64 0.86 2ew4A11 LEU 9 HD13 -0.12 0.03 -0.00 -0.04 0.93 0.80 2ew4A11 LEU 9 HD23 -0.10 -0.00 -0.04 -0.04 0.89 0.70 2ew4A11 CYS 10 H -0.06 0.15 0.00 -0.55 8.50 8.04 2ew4A11 CYS 10 HA 0.01 0.19 0.71 -0.75 4.58 4.73 2ew4A11 CYS 10 HB2 -0.00 0.00 0.09 -0.04 2.97 3.02 2ew4A11 CYS 10 HB3 0.02 0.04 -0.06 -0.04 2.97 2.94 2ew4A11 HIS 11 H 0.22 0.87 0.27 -0.55 8.41 9.23 2ew4A11 HIS 11 HA 0.01 0.09 0.34 -0.75 4.63 4.32 2ew4A11 HIS 11 HB2 0.01 -0.02 0.08 -0.04 3.26 3.30 2ew4A11 HIS 11 HB3 0.01 0.14 -0.13 -0.04 3.20 3.18 2ew4A11 HIS 11 HD2 0.01 -0.01 -0.06 -0.04 6.97 6.86 2ew4A11 HIS 11 HE1 0.02 -0.07 -0.06 -0.04 7.75 7.59 2ew4A11 CYS 13 H -0.02 0.68 0.24 -0.55 8.50 8.85 2ew4A11 CYS 13 HA -0.10 -0.02 -0.06 -0.75 4.58 3.64 2ew4A11 CYS 13 HB2 -0.02 0.02 0.09 -0.04 2.97 3.02 2ew4A11 CYS 13 HB3 -0.02 -0.03 0.05 -0.04 2.97 2.93