============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 9 0.900 -5.884 -0.064 5.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1du9A11 VAL 1 HA 0.03 -0.06 0.17 -0.75 4.13 3.52 1du9A11 VAL 1 HB 0.08 -0.02 -0.06 -0.04 2.12 2.08 1du9A11 VAL 1 HG13 -0.01 0.01 0.03 -0.04 0.97 0.96 1du9A11 VAL 1 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 1du9A11 GLY 2 H 0.05 0.13 0.03 -0.55 8.43 8.10 1du9A11 GLY 2 HA2 0.02 0.08 0.49 -0.51 4.01 4.09 1du9A11 GLY 2 HA3 0.02 0.02 0.32 -0.51 4.01 3.86 1du9A11 CYS 3 H 0.01 0.24 0.22 -0.55 8.50 8.43 1du9A11 CYS 3 HA 0.02 0.11 0.31 -0.75 4.58 4.27 1du9A11 CYS 3 HB2 0.01 -0.01 0.14 -0.04 2.97 3.06 1du9A11 CYS 3 HB3 0.01 0.04 -0.04 -0.04 2.97 2.94 1du9A11 GLU 4 H 0.00 0.06 -0.32 -0.55 8.60 7.79 1du9A11 GLU 4 HA -0.01 0.20 0.63 -0.75 4.29 4.37 1du9A11 GLU 4 HB2 -0.00 -0.04 0.04 -0.04 2.09 2.05 1du9A11 GLU 4 HB3 -0.01 0.02 -0.03 -0.04 1.99 1.93 1du9A11 GLU 4 HG2 -0.01 0.02 0.11 -0.04 2.34 2.42 1du9A11 GLU 4 HG3 -0.01 0.03 0.08 -0.04 2.34 2.40 1du9A11 GLU 5 H 0.00 0.41 -0.59 -0.55 8.60 7.87 1du9A11 GLU 5 HA -0.07 0.21 0.84 -0.75 4.29 4.51 1du9A11 GLU 5 HB2 0.00 -0.06 0.05 -0.04 2.09 2.04 1du9A11 GLU 5 HB3 -0.07 0.01 0.12 -0.04 1.99 2.02 1du9A11 GLU 5 HG2 -0.03 0.05 -0.23 -0.04 2.34 2.09 1du9A11 GLU 5 HG3 -0.01 -0.03 -0.04 -0.04 2.34 2.22 1du9A11 CYS 6 H -0.00 0.19 -0.21 -0.55 8.50 7.92 1du9A11 CYS 6 HA 0.16 0.09 0.58 -0.75 4.58 4.65 1du9A11 CYS 6 HB2 0.03 0.13 0.03 -0.04 2.97 3.12 1du9A11 CYS 6 HB3 0.07 -0.08 -0.04 -0.04 2.97 2.88 1du9A11 PRO 7 HA -0.00 0.13 0.32 -0.51 4.44 4.38 1du9A11 PRO 7 HB2 -0.03 0.04 -0.13 -0.04 2.28 2.12 1du9A11 PRO 7 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 1du9A11 PRO 7 HG2 -0.02 0.07 -0.02 -0.04 2.03 2.02 1du9A11 PRO 7 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1du9A11 PRO 7 HD2 -0.03 0.02 -0.32 -0.04 3.68 3.31 1du9A11 PRO 7 HD3 -0.00 0.20 0.10 -0.04 3.65 3.91 1du9A11 MET 8 H -0.12 0.04 -0.91 -0.55 8.47 6.93 1du9A11 MET 8 HA -0.06 0.10 0.44 -0.75 4.52 4.25 1du9A11 MET 8 HB2 -0.13 -0.06 -0.05 -0.04 2.15 1.86 1du9A11 MET 8 HB3 -0.30 0.07 -0.09 -0.04 2.03 1.67 1du9A11 MET 8 HG2 -0.06 0.01 0.02 -0.04 2.63 2.56 1du9A11 MET 8 HG3 -0.08 -0.04 -0.02 -0.04 2.56 2.38 1du9A11 MET 8 HE3 -0.11 -0.01 -0.07 -0.04 2.10 1.86 1du9A11 HIS 9 H -0.13 0.30 -0.22 -0.55 8.41 7.82 1du9A11 HIS 9 HA 0.00 0.05 0.52 -0.75 4.63 4.44 1du9A11 HIS 9 HB2 0.00 0.03 0.27 -0.04 3.26 3.52 1du9A11 HIS 9 HB3 0.00 -0.05 0.05 -0.04 3.20 3.16 1du9A11 HIS 9 HD2 0.00 -0.08 0.01 -0.04 6.97 6.86 1du9A11 HIS 9 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66 1du9A11 CYS 10 H 0.13 0.18 0.05 -0.55 8.50 8.31 1du9A11 CYS 10 HA 0.04 0.07 0.59 -0.75 4.58 4.54 1du9A11 CYS 10 HB2 0.05 -0.06 0.06 -0.04 2.97 2.98 1du9A11 CYS 10 HB3 0.03 -0.01 -0.02 -0.04 2.97 2.93 1du9A11 LYS 11 H 0.02 0.22 0.11 -0.55 8.42 8.22 1du9A11 LYS 11 HA 0.01 0.09 0.68 -0.75 4.32 4.35 1du9A11 LYS 11 HB2 0.01 0.06 -0.10 -0.04 1.87 1.81 1du9A11 LYS 11 HB3 0.01 -0.05 -0.06 -0.04 1.79 1.64 1du9A11 LYS 11 HG2 0.01 0.29 -0.09 -0.04 1.46 1.63 1du9A11 LYS 11 HG3 -0.00 0.04 -0.08 -0.04 1.46 1.38 1du9A11 LYS 11 HD2 -0.00 -0.07 -0.02 -0.04 1.69 1.55 1du9A11 LYS 11 HD3 0.00 -0.09 -0.01 -0.04 1.68 1.54 1du9A11 LYS 11 HE2 -0.00 0.15 0.11 -0.04 2.99 3.20 1du9A11 LYS 11 HE3 -0.00 -0.10 0.01 -0.04 2.99 2.85 1du9A11 GLY 12 H 0.01 0.16 -0.01 -0.55 8.43 8.04 1du9A11 GLY 12 HA2 0.01 0.25 0.84 -0.51 4.01 4.60 1du9A11 GLY 12 HA3 0.01 -0.08 0.34 -0.51 4.01 3.77 1du9A11 LYS 13 H 0.00 -0.09 0.16 -0.55 8.42 7.94 1du9A11 LYS 13 HA 0.00 0.20 0.60 -0.75 4.32 4.36 1du9A11 LYS 13 HB2 0.00 -0.02 -0.28 -0.04 1.87 1.53 1du9A11 LYS 13 HB3 0.00 0.00 -0.05 -0.04 1.79 1.71 1du9A11 LYS 13 HG2 0.00 -0.01 0.12 -0.04 1.46 1.53 1du9A11 LYS 13 HG3 0.00 0.12 0.09 -0.04 1.46 1.64 1du9A11 LYS 13 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1du9A11 LYS 13 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1du9A11 LYS 13 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1du9A11 LYS 13 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 1du9A11 ASN 14 H 0.00 0.06 0.12 -0.55 8.53 8.17 1du9A11 ASN 14 HA 0.00 0.28 0.88 -0.75 4.76 5.16 1du9A11 ASN 14 HB2 0.00 0.01 0.09 -0.04 2.88 2.94 1du9A11 ASN 14 HB3 0.00 -0.02 0.24 -0.04 2.79 2.98 1du9A11 ASN 14 HD21 0.00 -0.08 -0.16 -0.04 7.03 6.76 1du9A11 ASN 14 HD22 0.00 0.05 -0.10 -0.04 7.74 7.65 1du9A11 ALA 15 H 0.00 0.06 -0.22 -0.55 8.40 7.70 1du9A11 ALA 15 HA 0.01 0.23 0.65 -0.75 4.34 4.48 1du9A11 ALA 15 HB3 0.01 0.01 -0.12 -0.04 1.41 1.27 1du9A11 LYS 16 H 0.01 0.67 -0.11 -0.55 8.42 8.43 1du9A11 LYS 16 HA 0.01 0.24 0.88 -0.75 4.32 4.70 1du9A11 LYS 16 HB2 0.00 -0.06 -0.08 -0.04 1.87 1.69 1du9A11 LYS 16 HB3 0.00 0.14 0.03 -0.04 1.79 1.93 1du9A11 LYS 16 HG2 0.00 -0.07 -0.07 -0.04 1.46 1.28 1du9A11 LYS 16 HG3 0.01 0.17 -0.35 -0.04 1.46 1.24 1du9A11 LYS 16 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1du9A11 LYS 16 HD3 0.00 0.02 0.06 -0.04 1.68 1.72 1du9A11 LYS 16 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 1du9A11 LYS 16 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1du9A11 PRO 17 HA 0.02 -0.04 0.17 -0.51 4.44 4.08 1du9A11 PRO 17 HB2 0.02 0.02 -0.07 -0.04 2.28 2.21 1du9A11 PRO 17 HB3 0.03 -0.03 -0.11 -0.04 2.02 1.87 1du9A11 PRO 17 HG2 0.01 -0.03 -0.10 -0.04 2.03 1.87 1du9A11 PRO 17 HG3 0.02 0.17 -0.09 -0.04 2.03 2.10 1du9A11 PRO 17 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 1du9A11 PRO 17 HD3 0.01 0.30 0.24 -0.04 3.65 4.15 1du9A11 THR 18 H 0.01 0.42 0.12 -0.55 8.28 8.28 1du9A11 THR 18 HA 0.01 0.16 0.94 -0.75 4.39 4.74 1du9A11 THR 18 HB 0.01 -0.01 -0.06 -0.04 4.32 4.21 1du9A11 THR 18 HG23 0.00 -0.01 0.00 -0.04 1.22 1.18 1du9A11 CYS 19 H 0.01 0.19 0.13 -0.55 8.50 8.28 1du9A11 CYS 19 HA 0.01 0.21 0.77 -0.75 4.58 4.82 1du9A11 CYS 19 HB2 0.01 0.02 0.15 -0.04 2.97 3.10 1du9A11 CYS 19 HB3 0.01 -0.08 -0.06 -0.04 2.97 2.80 1du9A11 ASP 20 H 0.01 0.60 0.02 -0.55 8.40 8.48 1du9A11 ASP 20 HA 0.00 0.13 0.95 -0.75 4.63 4.96 1du9A11 ASP 20 HB2 0.00 0.02 -0.14 -0.04 2.71 2.55 1du9A11 ASP 20 HB3 0.00 0.06 0.15 -0.04 2.70 2.88 1du9A11 ASP 21 H 0.00 0.20 0.06 -0.55 8.40 8.12 1du9A11 ASP 21 HA 0.00 0.03 0.33 -0.75 4.63 4.24 1du9A11 ASP 21 HB2 0.00 0.09 -0.32 -0.04 2.71 2.44 1du9A11 ASP 21 HB3 0.00 0.05 0.24 -0.04 2.70 2.95 1du9A11 GLY 22 H 0.00 0.03 -0.20 -0.55 8.43 7.71 1du9A11 GLY 22 HA2 0.01 -0.02 0.24 -0.51 4.01 3.72 1du9A11 GLY 22 HA3 0.00 0.11 0.40 -0.51 4.01 4.02 1du9A11 VAL 23 H 0.00 0.08 -0.83 -0.55 8.24 6.95 1du9A11 VAL 23 HA 0.00 0.20 0.93 -0.75 4.13 4.51 1du9A11 VAL 23 HB 0.00 0.05 0.22 -0.04 2.12 2.34 1du9A11 VAL 23 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 1du9A11 VAL 23 HG23 0.00 0.05 -0.07 -0.04 0.95 0.89 1du9A11 CYS 24 H 0.01 0.26 0.04 -0.55 8.50 8.27 1du9A11 CYS 24 HA 0.01 0.31 0.70 -0.75 4.58 4.86 1du9A11 CYS 24 HB2 0.03 0.07 -0.02 -0.04 2.97 3.00 1du9A11 CYS 24 HB3 0.03 -0.02 -0.09 -0.04 2.97 2.85 1du9A11 ASN 25 H 0.01 0.50 0.30 -0.55 8.53 8.80 1du9A11 ASN 25 HA 0.01 0.05 0.59 -0.75 4.76 4.65 1du9A11 ASN 25 HB2 0.00 0.04 -0.28 -0.04 2.88 2.60 1du9A11 ASN 25 HB3 0.00 -0.01 -0.11 -0.04 2.79 2.64 1du9A11 ASN 25 HD21 0.00 -0.08 0.12 -0.04 7.03 7.03 1du9A11 ASN 25 HD22 -0.00 -0.03 0.05 -0.04 7.74 7.72 1du9A11 CYS 26 H 0.01 0.16 0.08 -0.55 8.50 8.20 1du9A11 CYS 26 HA 0.01 0.14 0.41 -0.75 4.58 4.39 1du9A11 CYS 26 HB2 0.01 0.01 -0.37 -0.04 2.97 2.59 1du9A11 CYS 26 HB3 0.02 0.01 -0.15 -0.04 2.97 2.82 1du9A11 ASN 27 H 0.01 0.43 0.10 -0.55 8.53 8.52 1du9A11 ASN 27 HA 0.00 0.20 0.91 -0.75 4.76 5.13 1du9A11 ASN 27 HB2 0.00 0.00 0.20 -0.04 2.88 3.04 1du9A11 ASN 27 HB3 0.00 -0.01 0.07 -0.04 2.79 2.82 1du9A11 ASN 27 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.96 1du9A11 ASN 27 HD22 0.00 -0.00 -0.08 -0.04 7.74 7.62 1du9A11 VAL 28 H 0.00 0.14 0.12 -0.55 8.24 7.96 1du9A11 VAL 28 HA 0.00 0.51 0.97 -0.75 4.13 4.86 1du9A11 VAL 28 HB 0.00 -0.02 0.11 -0.04 2.12 2.16 1du9A11 VAL 28 HG13 0.00 0.02 0.09 -0.04 0.97 1.05 1du9A11 VAL 28 HG23 0.00 -0.02 -0.15 -0.04 0.95 0.74