============================================================================= 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 -0.129 -10.484 -4.490 -99.200 -91.000 HIS 11 0.900 4.554 0.476 -1.647 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A9 ASN 1 HA 0.01 -0.08 0.16 -0.75 4.76 4.09 2ew4A9 ASN 1 HB2 0.01 0.01 0.01 -0.04 2.88 2.86 2ew4A9 ASN 1 HB3 0.01 0.00 -0.10 -0.04 2.79 2.66 2ew4A9 ASN 1 HD21 0.01 -0.05 -0.33 -0.04 7.03 6.62 2ew4A9 ASN 1 HD22 0.01 0.45 -0.19 -0.04 7.74 7.97 2ew4A9 GLY 2 H 0.01 0.06 0.04 -0.55 8.43 7.99 2ew4A9 GLY 2 HA2 0.01 0.16 0.61 -0.51 4.01 4.28 2ew4A9 GLY 2 HA3 0.01 -0.01 0.30 -0.51 4.01 3.80 2ew4A9 VAL 3 H 0.01 0.09 0.02 -0.55 8.24 7.82 2ew4A9 VAL 3 HA 0.03 0.19 0.49 -0.75 4.13 4.09 2ew4A9 VAL 3 HB 0.02 -0.02 0.04 -0.04 2.12 2.12 2ew4A9 VAL 3 HG13 0.04 0.02 -0.24 -0.04 0.97 0.75 2ew4A9 VAL 3 HG23 0.02 0.01 -0.16 -0.04 0.95 0.78 2ew4A9 CYS 4 H 0.04 0.67 0.26 -0.55 8.50 8.92 2ew4A9 CYS 4 HA 0.02 0.10 0.84 -0.75 4.58 4.78 2ew4A9 CYS 4 HB2 0.04 0.09 0.22 -0.04 2.97 3.28 2ew4A9 CYS 4 HB3 0.02 0.01 -0.03 -0.04 2.97 2.93 2ew4A9 CYS 5 H 0.01 0.20 0.17 -0.55 8.50 8.32 2ew4A9 CYS 5 HA -0.03 0.13 0.86 -0.75 4.58 4.78 2ew4A9 CYS 5 HB2 -0.01 0.03 0.12 -0.04 2.97 3.08 2ew4A9 CYS 5 HB3 -0.02 -0.04 -0.12 -0.04 2.97 2.75 2ew4A9 GLY 6 H -0.06 0.82 0.25 -0.55 8.43 8.90 2ew4A9 GLY 6 HA2 0.02 0.22 0.78 -0.51 4.01 4.51 2ew4A9 GLY 6 HA3 0.01 -0.01 0.40 -0.51 4.01 3.90 2ew4A9 TYR 7 H 0.11 0.18 0.08 -0.55 8.29 8.11 2ew4A9 TYR 7 HA -0.02 0.12 0.49 -0.75 4.56 4.40 2ew4A9 TYR 7 HB2 -0.02 0.01 0.12 -0.04 3.06 3.13 2ew4A9 TYR 7 HB3 -0.03 0.01 0.19 -0.04 2.98 3.11 2ew4A9 TYR 7 HD2 -0.02 0.00 0.03 -0.04 7.15 7.12 2ew4A9 TYR 7 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.79 2ew4A9 LYS 8 H -0.04 0.69 0.09 -0.55 8.42 8.59 2ew4A9 LYS 8 HA -0.10 0.02 0.24 -0.75 4.32 3.72 2ew4A9 LYS 8 HB2 -0.42 0.28 0.11 -0.04 1.87 1.81 2ew4A9 LYS 8 HB3 -0.18 -0.03 0.22 -0.04 1.79 1.75 2ew4A9 LYS 8 HG2 -0.14 -0.00 0.01 -0.04 1.46 1.28 2ew4A9 LYS 8 HG3 -0.25 -0.05 -0.17 -0.04 1.46 0.95 2ew4A9 LYS 8 HD2 -0.19 -0.01 -0.04 -0.04 1.69 1.41 2ew4A9 LYS 8 HD3 -0.62 0.03 -0.09 -0.04 1.68 0.96 2ew4A9 LYS 8 HE2 -0.13 -0.01 0.02 -0.04 2.99 2.81 2ew4A9 LYS 8 HE3 -0.14 -0.01 -0.00 -0.04 2.99 2.79 2ew4A9 LEU 9 H -0.09 0.10 -0.39 -0.55 8.37 7.44 2ew4A9 LEU 9 HA -0.11 0.10 0.51 -0.75 4.35 4.10 2ew4A9 LEU 9 HB2 -0.30 0.04 -0.09 -0.04 1.64 1.25 2ew4A9 LEU 9 HB3 -0.13 0.20 -0.16 -0.04 1.64 1.51 2ew4A9 LEU 9 HG -0.10 -0.24 -0.31 -0.04 1.64 0.95 2ew4A9 LEU 9 HD13 -0.37 0.00 -0.12 -0.04 0.93 0.39 2ew4A9 LEU 9 HD23 -0.04 0.09 -0.13 -0.04 0.89 0.77 2ew4A9 CYS 10 H -0.07 0.20 0.06 -0.55 8.50 8.15 2ew4A9 CYS 10 HA -0.04 0.15 0.81 -0.75 4.58 4.75 2ew4A9 CYS 10 HB2 0.01 0.01 0.06 -0.04 2.97 3.01 2ew4A9 CYS 10 HB3 0.01 0.03 -0.18 -0.04 2.97 2.79 2ew4A9 HIS 11 H 0.06 0.84 0.19 -0.55 8.41 8.94 2ew4A9 HIS 11 HA 0.00 0.20 0.66 -0.75 4.63 4.73 2ew4A9 HIS 11 HB2 0.01 0.06 0.04 -0.04 3.26 3.33 2ew4A9 HIS 11 HB3 0.01 0.02 0.08 -0.04 3.20 3.26 2ew4A9 HIS 11 HD2 0.01 -0.00 -0.05 -0.04 6.97 6.88 2ew4A9 HIS 11 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.64 2ew4A9 CYS 13 H 0.02 0.69 0.18 -0.55 8.50 8.85 2ew4A9 CYS 13 HA 0.03 -0.07 -0.14 -0.75 4.58 3.65 2ew4A9 CYS 13 HB2 0.01 0.18 0.07 -0.04 2.97 3.19 2ew4A9 CYS 13 HB3 0.02 -0.08 0.01 -0.04 2.97 2.88