============================================================================= 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 -2.103 -7.832 -6.399 -99.200 -91.000 HIS 11 0.900 1.736 1.170 -2.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A12 ASN 1 HA 0.00 -0.10 0.17 -0.75 4.76 4.08 2ew4A12 ASN 1 HB2 0.00 -0.03 0.03 -0.04 2.88 2.85 2ew4A12 ASN 1 HB3 0.01 0.03 -0.04 -0.04 2.79 2.74 2ew4A12 ASN 1 HD21 0.01 0.03 -0.20 -0.04 7.03 6.83 2ew4A12 ASN 1 HD22 0.02 -0.02 -0.22 -0.04 7.74 7.47 2ew4A12 GLY 2 H 0.01 0.02 -0.01 -0.55 8.43 7.90 2ew4A12 GLY 2 HA2 0.01 0.14 0.48 -0.51 4.01 4.13 2ew4A12 GLY 2 HA3 0.01 -0.07 0.37 -0.51 4.01 3.81 2ew4A12 VAL 3 H 0.02 0.08 0.09 -0.55 8.24 7.88 2ew4A12 VAL 3 HA 0.03 0.13 0.51 -0.75 4.13 4.05 2ew4A12 VAL 3 HB 0.03 -0.03 0.08 -0.04 2.12 2.15 2ew4A12 VAL 3 HG13 0.06 0.04 -0.13 -0.04 0.97 0.90 2ew4A12 VAL 3 HG23 0.02 0.01 -0.03 -0.04 0.95 0.92 2ew4A12 CYS 4 H 0.07 0.36 0.29 -0.55 8.50 8.67 2ew4A12 CYS 4 HA 0.05 0.06 0.65 -0.75 4.58 4.59 2ew4A12 CYS 4 HB2 0.09 0.10 0.29 -0.04 2.97 3.41 2ew4A12 CYS 4 HB3 0.11 -0.02 -0.03 -0.04 2.97 2.99 2ew4A12 CYS 5 H 0.04 0.21 0.19 -0.55 8.50 8.40 2ew4A12 CYS 5 HA 0.00 0.18 0.84 -0.75 4.58 4.85 2ew4A12 CYS 5 HB2 0.00 0.03 0.12 -0.04 2.97 3.08 2ew4A12 CYS 5 HB3 -0.01 -0.06 -0.16 -0.04 2.97 2.70 2ew4A12 GLY 6 H -0.08 0.76 0.11 -0.55 8.43 8.67 2ew4A12 GLY 6 HA2 0.04 0.20 0.67 -0.51 4.01 4.41 2ew4A12 GLY 6 HA3 0.07 0.00 0.39 -0.51 4.01 3.97 2ew4A12 TYR 7 H 0.35 0.19 0.07 -0.55 8.29 8.35 2ew4A12 TYR 7 HA -0.02 0.14 0.48 -0.75 4.56 4.41 2ew4A12 TYR 7 HB2 -0.03 0.00 0.18 -0.04 3.06 3.16 2ew4A12 TYR 7 HB3 -0.02 0.05 0.16 -0.04 2.98 3.13 2ew4A12 TYR 7 HD2 -0.01 -0.05 0.05 -0.04 7.15 7.10 2ew4A12 TYR 7 HE2 0.00 0.01 -0.00 -0.04 6.85 6.82 2ew4A12 LYS 8 H -0.01 0.78 -0.07 -0.55 8.42 8.57 2ew4A12 LYS 8 HA -0.01 0.03 0.20 -0.75 4.32 3.79 2ew4A12 LYS 8 HB2 0.03 0.27 0.08 -0.04 1.87 2.20 2ew4A12 LYS 8 HB3 0.00 -0.03 0.22 -0.04 1.79 1.95 2ew4A12 LYS 8 HG2 0.00 -0.00 -0.01 -0.04 1.46 1.41 2ew4A12 LYS 8 HG3 -0.01 0.00 0.01 -0.04 1.46 1.42 2ew4A12 LYS 8 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.57 2ew4A12 LYS 8 HD3 -0.01 -0.11 -0.26 -0.04 1.68 1.26 2ew4A12 LYS 8 HE2 0.05 -0.03 -0.10 -0.04 2.99 2.87 2ew4A12 LYS 8 HE3 0.07 0.28 -0.29 -0.04 2.99 3.00 2ew4A12 LEU 9 H -0.02 0.02 -0.57 -0.55 8.37 7.25 2ew4A12 LEU 9 HA -0.04 0.18 0.76 -0.75 4.35 4.49 2ew4A12 LEU 9 HB2 -0.11 -0.15 -0.05 -0.04 1.64 1.28 2ew4A12 LEU 9 HB3 -0.14 0.07 -0.08 -0.04 1.64 1.45 2ew4A12 LEU 9 HG -0.01 0.14 -0.59 -0.04 1.64 1.14 2ew4A12 LEU 9 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.78 2ew4A12 LEU 9 HD23 -0.02 0.03 0.03 -0.04 0.89 0.89 2ew4A12 CYS 10 H -0.03 0.19 0.03 -0.55 8.50 8.14 2ew4A12 CYS 10 HA -0.00 0.18 0.70 -0.75 4.58 4.70 2ew4A12 CYS 10 HB2 0.01 0.00 0.03 -0.04 2.97 2.98 2ew4A12 CYS 10 HB3 0.03 0.03 -0.14 -0.04 2.97 2.85 2ew4A12 HIS 11 H 0.21 0.79 0.19 -0.55 8.41 9.06 2ew4A12 HIS 11 HA 0.01 0.10 0.33 -0.75 4.63 4.32 2ew4A12 HIS 11 HB2 0.01 -0.01 0.08 -0.04 3.26 3.31 2ew4A12 HIS 11 HB3 0.01 0.13 -0.17 -0.04 3.20 3.13 2ew4A12 HIS 11 HD2 0.01 0.00 -0.06 -0.04 6.97 6.88 2ew4A12 HIS 11 HE1 0.03 -0.05 -0.09 -0.04 7.75 7.60 2ew4A12 CYS 13 H -0.03 0.20 0.06 -0.55 8.50 8.19 2ew4A12 CYS 13 HA -0.08 -0.02 -0.10 -0.75 4.58 3.63 2ew4A12 CYS 13 HB2 -0.02 0.04 0.08 -0.04 2.97 3.04 2ew4A12 CYS 13 HB3 -0.01 -0.04 0.05 -0.04 2.97 2.93