============================================================================= 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 -0.063 -10.024 -5.250 -99.200 -91.000 HIS 11 0.900 1.432 1.402 -2.752 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A1 ASN 1 HA 0.01 -0.04 0.16 -0.75 4.76 4.14 2ew4A1 ASN 1 HB2 0.01 -0.01 -0.04 -0.04 2.88 2.79 2ew4A1 ASN 1 HB3 0.01 -0.00 0.04 -0.04 2.79 2.80 2ew4A1 ASN 1 HD21 0.00 0.00 -0.07 -0.04 7.03 6.93 2ew4A1 ASN 1 HD22 0.01 0.00 -0.01 -0.04 7.74 7.69 2ew4A1 GLY 2 H 0.01 0.17 0.07 -0.55 8.43 8.13 2ew4A1 GLY 2 HA2 0.00 0.03 0.49 -0.51 4.01 4.02 2ew4A1 GLY 2 HA3 0.01 -0.00 0.27 -0.51 4.01 3.78 2ew4A1 VAL 3 H -0.01 0.15 0.12 -0.55 8.24 7.95 2ew4A1 VAL 3 HA -0.01 0.21 0.62 -0.75 4.13 4.19 2ew4A1 VAL 3 HB -0.02 -0.03 0.10 -0.04 2.12 2.13 2ew4A1 VAL 3 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.72 2ew4A1 VAL 3 HG23 0.00 0.04 -0.13 -0.04 0.95 0.82 2ew4A1 CYS 4 H -0.08 0.87 0.40 -0.55 8.50 9.13 2ew4A1 CYS 4 HA -0.07 0.13 0.99 -0.75 4.58 4.87 2ew4A1 CYS 4 HB2 -0.08 0.04 0.20 -0.04 2.97 3.08 2ew4A1 CYS 4 HB3 -0.08 0.02 -0.03 -0.04 2.97 2.85 2ew4A1 CYS 5 H -0.09 0.19 0.14 -0.55 8.50 8.20 2ew4A1 CYS 5 HA -0.18 0.10 0.67 -0.75 4.58 4.42 2ew4A1 CYS 5 HB2 -0.05 0.04 0.13 -0.04 2.97 3.05 2ew4A1 CYS 5 HB3 -0.05 -0.05 -0.14 -0.04 2.97 2.69 2ew4A1 GLY 6 H -0.13 0.77 0.18 -0.55 8.43 8.71 2ew4A1 GLY 6 HA2 0.02 0.18 0.65 -0.51 4.01 4.35 2ew4A1 GLY 6 HA3 0.09 0.00 0.40 -0.51 4.01 3.99 2ew4A1 TYR 7 H 0.20 0.19 0.07 -0.55 8.29 8.19 2ew4A1 TYR 7 HA 0.01 0.13 0.47 -0.75 4.56 4.41 2ew4A1 TYR 7 HB2 0.02 -0.00 0.13 -0.04 3.06 3.17 2ew4A1 TYR 7 HB3 0.03 0.02 0.18 -0.04 2.98 3.17 2ew4A1 TYR 7 HD2 0.01 0.00 0.03 -0.04 7.15 7.15 2ew4A1 TYR 7 HE2 0.01 0.00 -0.00 -0.04 6.85 6.81 2ew4A1 LYS 8 H -0.00 0.76 0.01 -0.55 8.42 8.63 2ew4A1 LYS 8 HA -0.06 0.02 0.22 -0.75 4.32 3.74 2ew4A1 LYS 8 HB2 -0.33 -0.04 -0.37 -0.04 1.87 1.09 2ew4A1 LYS 8 HB3 -0.19 0.06 0.27 -0.04 1.79 1.90 2ew4A1 LYS 8 HG2 -0.09 -0.01 0.03 -0.04 1.46 1.35 2ew4A1 LYS 8 HG3 -0.14 -0.00 0.02 -0.04 1.46 1.30 2ew4A1 LYS 8 HD2 -0.06 -0.01 0.02 -0.04 1.69 1.60 2ew4A1 LYS 8 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.58 2ew4A1 LYS 8 HE2 -0.05 -0.02 0.03 -0.04 2.99 2.92 2ew4A1 LYS 8 HE3 -0.07 -0.00 0.04 -0.04 2.99 2.91 2ew4A1 LEU 9 H -0.00 0.06 -0.51 -0.55 8.37 7.36 2ew4A1 LEU 9 HA 0.01 0.13 0.59 -0.75 4.35 4.32 2ew4A1 LEU 9 HB2 0.04 0.18 -0.28 -0.04 1.64 1.54 2ew4A1 LEU 9 HB3 0.12 -0.14 -0.10 -0.04 1.64 1.48 2ew4A1 LEU 9 HG 0.16 0.05 -0.32 -0.04 1.64 1.48 2ew4A1 LEU 9 HD13 0.04 -0.00 0.03 -0.04 0.93 0.95 2ew4A1 LEU 9 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.86 2ew4A1 CYS 10 H -0.01 0.18 0.05 -0.55 8.50 8.17 2ew4A1 CYS 10 HA -0.16 0.09 0.60 -0.75 4.58 4.35 2ew4A1 CYS 10 HB2 -0.02 0.03 0.04 -0.04 2.97 2.97 2ew4A1 CYS 10 HB3 -0.05 0.04 -0.13 -0.04 2.97 2.79 2ew4A1 HIS 11 H -0.31 0.58 0.09 -0.55 8.41 8.23 2ew4A1 HIS 11 HA 0.00 0.14 0.36 -0.75 4.63 4.38 2ew4A1 HIS 11 HB2 0.01 0.01 0.08 -0.04 3.26 3.32 2ew4A1 HIS 11 HB3 0.01 0.11 -0.19 -0.04 3.20 3.09 2ew4A1 HIS 11 HD2 0.02 0.00 -0.17 -0.04 6.97 6.78 2ew4A1 HIS 11 HE1 0.01 -0.05 -0.07 -0.04 7.75 7.60 2ew4A1 CYS 13 H 0.04 0.66 0.10 -0.55 8.50 8.74 2ew4A1 CYS 13 HA 0.09 -0.03 -0.11 -0.75 4.58 3.79 2ew4A1 CYS 13 HB2 0.02 -0.02 0.03 -0.04 2.97 2.96 2ew4A1 CYS 13 HB3 0.03 -0.04 0.01 -0.04 2.97 2.93