============================================================================= 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 -1.802 -4.917 -7.546 -99.200 -91.000 HIS 11 0.900 1.912 1.110 -2.568 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A15 ASN 1 HA -0.01 -0.07 0.17 -0.75 4.76 4.10 2ew4A15 ASN 1 HB2 -0.01 -0.00 -0.13 -0.04 2.88 2.70 2ew4A15 ASN 1 HB3 -0.01 -0.04 0.02 -0.04 2.79 2.72 2ew4A15 ASN 1 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 2ew4A15 ASN 1 HD22 0.00 0.01 0.00 -0.04 7.74 7.72 2ew4A15 GLY 2 H -0.02 0.06 0.04 -0.55 8.43 7.97 2ew4A15 GLY 2 HA2 -0.02 0.07 0.42 -0.51 4.01 3.97 2ew4A15 GLY 2 HA3 -0.03 -0.00 0.26 -0.51 4.01 3.73 2ew4A15 VAL 3 H -0.02 0.17 0.12 -0.55 8.24 7.96 2ew4A15 VAL 3 HA -0.03 0.09 0.53 -0.75 4.13 3.96 2ew4A15 VAL 3 HB -0.00 -0.02 0.23 -0.04 2.12 2.28 2ew4A15 VAL 3 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 2ew4A15 VAL 3 HG23 -0.00 0.04 0.05 -0.04 0.95 1.00 2ew4A15 CYS 4 H -0.12 0.56 0.03 -0.55 8.50 8.43 2ew4A15 CYS 4 HA -0.04 0.06 0.53 -0.75 4.58 4.37 2ew4A15 CYS 4 HB2 -0.36 0.27 0.62 -0.04 2.97 3.45 2ew4A15 CYS 4 HB3 -0.10 -0.07 0.20 -0.04 2.97 2.95 2ew4A15 CYS 5 H 0.01 0.44 0.11 -0.55 8.50 8.50 2ew4A15 CYS 5 HA 0.11 0.35 0.05 -0.75 4.58 4.33 2ew4A15 CYS 5 HB2 0.03 0.04 0.10 -0.04 2.97 3.09 2ew4A15 CYS 5 HB3 0.05 -0.04 -0.10 -0.04 2.97 2.84 2ew4A15 GLY 6 H 0.10 0.55 -0.68 -0.55 8.43 7.85 2ew4A15 GLY 6 HA2 0.06 0.06 0.31 -0.51 4.01 3.93 2ew4A15 GLY 6 HA3 0.19 0.03 0.31 -0.51 4.01 4.04 2ew4A15 TYR 7 H 0.47 0.18 0.02 -0.55 8.29 8.41 2ew4A15 TYR 7 HA 0.02 0.14 0.48 -0.75 4.56 4.45 2ew4A15 TYR 7 HB2 0.02 0.01 0.13 -0.04 3.06 3.19 2ew4A15 TYR 7 HB3 0.01 0.04 0.17 -0.04 2.98 3.16 2ew4A15 TYR 7 HD2 0.03 -0.05 0.03 -0.04 7.15 7.12 2ew4A15 TYR 7 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82 2ew4A15 LYS 8 H 0.06 0.78 -0.60 -0.55 8.42 8.11 2ew4A15 LYS 8 HA 0.04 0.07 0.20 -0.75 4.32 3.88 2ew4A15 LYS 8 HB2 0.02 -0.03 -0.13 -0.04 1.87 1.70 2ew4A15 LYS 8 HB3 0.05 0.15 0.07 -0.04 1.79 2.01 2ew4A15 LYS 8 HG2 0.03 -0.02 0.17 -0.04 1.46 1.60 2ew4A15 LYS 8 HG3 0.02 -0.01 0.07 -0.04 1.46 1.50 2ew4A15 LYS 8 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 2ew4A15 LYS 8 HD3 0.01 -0.03 0.03 -0.04 1.68 1.66 2ew4A15 LYS 8 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2ew4A15 LYS 8 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 2ew4A15 LEU 9 H 0.13 0.03 -0.80 -0.55 8.37 7.18 2ew4A15 LEU 9 HA 0.05 0.14 0.76 -0.75 4.35 4.55 2ew4A15 LEU 9 HB2 0.03 -0.09 -0.10 -0.04 1.64 1.44 2ew4A15 LEU 9 HB3 -0.03 0.03 -0.13 -0.04 1.64 1.46 2ew4A15 LEU 9 HG 0.05 0.20 -0.48 -0.04 1.64 1.37 2ew4A15 LEU 9 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.75 2ew4A15 LEU 9 HD23 0.00 0.03 0.01 -0.04 0.89 0.90 2ew4A15 CYS 10 H 0.07 0.18 -0.00 -0.55 8.50 8.20 2ew4A15 CYS 10 HA 0.11 0.02 0.27 -0.75 4.58 4.23 2ew4A15 CYS 10 HB2 0.05 0.02 0.09 -0.04 2.97 3.09 2ew4A15 CYS 10 HB3 0.04 0.01 -0.08 -0.04 2.97 2.89 2ew4A15 HIS 11 H 0.04 0.25 -0.14 -0.55 8.41 8.01 2ew4A15 HIS 11 HA 0.01 0.12 0.24 -0.75 4.63 4.24 2ew4A15 HIS 11 HB2 0.00 -0.01 0.05 -0.04 3.26 3.27 2ew4A15 HIS 11 HB3 0.01 0.16 -0.28 -0.04 3.20 3.05 2ew4A15 HIS 11 HD2 -0.01 -0.00 -0.06 -0.04 6.97 6.86 2ew4A15 HIS 11 HE1 0.03 -0.14 0.07 -0.04 7.75 7.67 2ew4A15 CYS 13 H -0.10 0.16 0.09 -0.55 8.50 8.09 2ew4A15 CYS 13 HA -0.15 0.02 -0.05 -0.75 4.58 3.64 2ew4A15 CYS 13 HB2 -0.05 -0.02 0.11 -0.04 2.97 2.97 2ew4A15 CYS 13 HB3 -0.04 -0.01 0.07 -0.04 2.97 2.95