============================================================================= 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 -0.757 -10.792 -4.194 -99.200 -91.000 HIS 11 0.900 1.305 1.298 -2.792 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A5 ASN 1 HA -0.01 -0.09 0.19 -0.75 4.76 4.08 2ew4A5 ASN 1 HB2 -0.02 -0.01 -0.02 -0.04 2.88 2.79 2ew4A5 ASN 1 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.77 2ew4A5 ASN 1 HD21 -0.04 0.49 -0.17 -0.04 7.03 7.27 2ew4A5 ASN 1 HD22 -0.04 -0.09 -0.11 -0.04 7.74 7.47 2ew4A5 GLY 2 H -0.02 0.06 0.07 -0.55 8.43 8.00 2ew4A5 GLY 2 HA2 -0.02 0.17 0.55 -0.51 4.01 4.21 2ew4A5 GLY 2 HA3 -0.02 -0.02 0.29 -0.51 4.01 3.75 2ew4A5 VAL 3 H -0.03 0.04 -0.03 -0.55 8.24 7.67 2ew4A5 VAL 3 HA -0.07 0.18 0.52 -0.75 4.13 4.01 2ew4A5 VAL 3 HB -0.02 -0.02 0.03 -0.04 2.12 2.07 2ew4A5 VAL 3 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.75 2ew4A5 VAL 3 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 2ew4A5 CYS 4 H -0.20 0.81 0.29 -0.55 8.50 8.85 2ew4A5 CYS 4 HA -0.07 0.14 0.92 -0.75 4.58 4.82 2ew4A5 CYS 4 HB2 -0.33 0.06 0.25 -0.04 2.97 2.91 2ew4A5 CYS 4 HB3 -0.12 -0.01 -0.03 -0.04 2.97 2.77 2ew4A5 CYS 5 H -0.02 0.21 0.14 -0.55 8.50 8.29 2ew4A5 CYS 5 HA 0.07 0.19 0.84 -0.75 4.58 4.93 2ew4A5 CYS 5 HB2 0.02 0.04 0.12 -0.04 2.97 3.10 2ew4A5 CYS 5 HB3 0.03 -0.04 -0.12 -0.04 2.97 2.80 2ew4A5 GLY 6 H 0.15 0.77 0.17 -0.55 8.43 8.98 2ew4A5 GLY 6 HA2 0.10 0.21 0.73 -0.51 4.01 4.54 2ew4A5 GLY 6 HA3 0.14 0.00 0.39 -0.51 4.01 4.04 2ew4A5 TYR 7 H 0.18 0.19 0.07 -0.55 8.29 8.18 2ew4A5 TYR 7 HA 0.01 0.13 0.50 -0.75 4.56 4.45 2ew4A5 TYR 7 HB2 0.01 0.01 0.12 -0.04 3.06 3.16 2ew4A5 TYR 7 HB3 0.00 0.01 0.19 -0.04 2.98 3.15 2ew4A5 TYR 7 HD2 0.00 0.00 0.03 -0.04 7.15 7.15 2ew4A5 TYR 7 HE2 0.00 0.00 -0.00 -0.04 6.85 6.81 2ew4A5 LYS 8 H 0.01 0.72 0.03 -0.55 8.42 8.63 2ew4A5 LYS 8 HA -0.05 0.02 0.22 -0.75 4.32 3.76 2ew4A5 LYS 8 HB2 -0.33 0.29 0.11 -0.04 1.87 1.90 2ew4A5 LYS 8 HB3 -0.14 -0.03 0.22 -0.04 1.79 1.80 2ew4A5 LYS 8 HG2 -0.11 -0.00 0.01 -0.04 1.46 1.31 2ew4A5 LYS 8 HG3 -0.25 -0.05 -0.19 -0.04 1.46 0.92 2ew4A5 LYS 8 HD2 -0.17 -0.01 -0.03 -0.04 1.69 1.43 2ew4A5 LYS 8 HD3 -0.45 0.03 -0.07 -0.04 1.68 1.15 2ew4A5 LYS 8 HE2 -0.13 -0.01 0.00 -0.04 2.99 2.82 2ew4A5 LYS 8 HE3 -0.16 0.02 0.04 -0.04 2.99 2.85 2ew4A5 LEU 9 H 0.03 0.06 -0.46 -0.55 8.37 7.45 2ew4A5 LEU 9 HA 0.01 0.15 0.67 -0.75 4.35 4.43 2ew4A5 LEU 9 HB2 -0.00 0.06 -0.07 -0.04 1.64 1.58 2ew4A5 LEU 9 HB3 -0.01 0.16 -0.19 -0.04 1.64 1.56 2ew4A5 LEU 9 HG 0.07 -0.26 -0.20 -0.04 1.64 1.20 2ew4A5 LEU 9 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.79 2ew4A5 LEU 9 HD23 0.04 0.10 -0.12 -0.04 0.89 0.86 2ew4A5 CYS 10 H 0.05 0.19 0.06 -0.55 8.50 8.24 2ew4A5 CYS 10 HA 0.10 0.18 0.73 -0.75 4.58 4.84 2ew4A5 CYS 10 HB2 0.03 0.01 0.04 -0.04 2.97 3.02 2ew4A5 CYS 10 HB3 0.02 0.01 -0.13 -0.04 2.97 2.84 2ew4A5 HIS 11 H -0.02 0.63 0.14 -0.55 8.41 8.61 2ew4A5 HIS 11 HA 0.00 0.12 0.37 -0.75 4.63 4.38 2ew4A5 HIS 11 HB2 0.01 0.00 0.08 -0.04 3.26 3.31 2ew4A5 HIS 11 HB3 0.01 0.10 -0.23 -0.04 3.20 3.04 2ew4A5 HIS 11 HD2 0.01 -0.00 -0.04 -0.04 6.97 6.89 2ew4A5 HIS 11 HE1 0.02 -0.07 -0.04 -0.04 7.75 7.61 2ew4A5 CYS 13 H -0.08 0.73 0.21 -0.55 8.50 8.81 2ew4A5 CYS 13 HA -0.14 -0.05 -0.09 -0.75 4.58 3.54 2ew4A5 CYS 13 HB2 -0.04 0.04 0.08 -0.04 2.97 3.01 2ew4A5 CYS 13 HB3 -0.05 -0.07 0.03 -0.04 2.97 2.83