============================================================================= 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 -7.050 -1.006 4.624 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1du9A13 VAL 1 HA 0.02 -0.10 0.20 -0.75 4.13 3.51 1du9A13 VAL 1 HB 0.00 0.02 -0.02 -0.04 2.12 2.07 1du9A13 VAL 1 HG13 0.04 0.01 0.04 -0.04 0.97 1.02 1du9A13 VAL 1 HG23 -0.02 0.01 0.09 -0.04 0.95 0.98 1du9A13 GLY 2 H 0.03 0.12 0.10 -0.55 8.43 8.13 1du9A13 GLY 2 HA2 0.01 0.26 0.95 -0.51 4.01 4.73 1du9A13 GLY 2 HA3 0.02 -0.00 0.29 -0.51 4.01 3.81 1du9A13 CYS 3 H 0.01 0.23 0.12 -0.55 8.50 8.32 1du9A13 CYS 3 HA 0.02 0.12 0.37 -0.75 4.58 4.34 1du9A13 CYS 3 HB2 0.01 0.01 0.11 -0.04 2.97 3.05 1du9A13 CYS 3 HB3 0.01 0.06 -0.04 -0.04 2.97 2.97 1du9A13 GLU 4 H 0.01 0.04 -0.45 -0.55 8.60 7.66 1du9A13 GLU 4 HA 0.01 0.18 0.56 -0.75 4.29 4.29 1du9A13 GLU 4 HB2 0.01 -0.05 0.04 -0.04 2.09 2.05 1du9A13 GLU 4 HB3 0.01 0.04 -0.05 -0.04 1.99 1.94 1du9A13 GLU 4 HG2 0.00 0.03 0.09 -0.04 2.34 2.43 1du9A13 GLU 4 HG3 0.00 -0.00 0.02 -0.04 2.34 2.33 1du9A13 GLU 5 H 0.03 0.26 -0.61 -0.55 8.60 7.74 1du9A13 GLU 5 HA 0.01 0.25 0.75 -0.75 4.29 4.54 1du9A13 GLU 5 HB2 0.07 0.04 0.05 -0.04 2.09 2.20 1du9A13 GLU 5 HB3 0.10 0.00 0.14 -0.04 1.99 2.20 1du9A13 GLU 5 HG2 -0.00 0.04 -0.03 -0.04 2.34 2.31 1du9A13 GLU 5 HG3 0.01 0.06 -0.40 -0.04 2.34 1.97 1du9A13 CYS 6 H 0.03 0.23 -0.28 -0.55 8.50 7.93 1du9A13 CYS 6 HA 0.06 0.07 0.57 -0.75 4.58 4.54 1du9A13 CYS 6 HB2 0.02 0.20 0.09 -0.04 2.97 3.25 1du9A13 CYS 6 HB3 0.02 -0.02 -0.10 -0.04 2.97 2.83 1du9A13 PRO 7 HA 0.02 0.15 0.41 -0.51 4.44 4.51 1du9A13 PRO 7 HB2 0.00 0.05 0.19 -0.04 2.28 2.49 1du9A13 PRO 7 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 1du9A13 PRO 7 HG2 0.00 0.08 -0.02 -0.04 2.03 2.06 1du9A13 PRO 7 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1du9A13 PRO 7 HD2 0.02 0.01 -0.27 -0.04 3.68 3.39 1du9A13 PRO 7 HD3 0.02 0.16 0.10 -0.04 3.65 3.88 1du9A13 MET 8 H 0.03 0.37 -0.23 -0.55 8.47 8.09 1du9A13 MET 8 HA -0.01 0.07 0.34 -0.75 4.52 4.16 1du9A13 MET 8 HB2 -0.03 0.21 -0.24 -0.04 2.15 2.06 1du9A13 MET 8 HB3 -0.07 -0.02 -0.23 -0.04 2.03 1.67 1du9A13 MET 8 HG2 -0.11 -0.03 -0.13 -0.04 2.63 2.32 1du9A13 MET 8 HG3 -0.05 -0.01 0.05 -0.04 2.56 2.51 1du9A13 MET 8 HE3 -0.02 0.03 0.09 -0.04 2.10 2.16 1du9A13 HIS 9 H 0.08 0.21 -0.01 -0.55 8.41 8.14 1du9A13 HIS 9 HA 0.00 0.07 0.49 -0.75 4.63 4.44 1du9A13 HIS 9 HB2 0.00 0.22 0.25 -0.04 3.26 3.69 1du9A13 HIS 9 HB3 0.00 -0.04 -0.01 -0.04 3.20 3.11 1du9A13 HIS 9 HD2 0.00 0.05 0.06 -0.04 6.97 7.03 1du9A13 HIS 9 HE1 0.00 -0.02 0.02 -0.04 7.75 7.71 1du9A13 CYS 10 H 0.09 0.13 0.01 -0.55 8.50 8.18 1du9A13 CYS 10 HA 0.05 0.19 0.87 -0.75 4.58 4.94 1du9A13 CYS 10 HB2 0.04 0.01 0.04 -0.04 2.97 3.02 1du9A13 CYS 10 HB3 0.02 0.09 0.01 -0.04 2.97 3.05 1du9A13 LYS 11 H 0.02 0.08 0.09 -0.55 8.42 8.05 1du9A13 LYS 11 HA 0.01 0.13 0.41 -0.75 4.32 4.12 1du9A13 LYS 11 HB2 0.01 0.00 0.03 -0.04 1.87 1.87 1du9A13 LYS 11 HB3 0.01 -0.09 0.04 -0.04 1.79 1.71 1du9A13 LYS 11 HG2 0.01 0.07 -0.03 -0.04 1.46 1.47 1du9A13 LYS 11 HG3 0.01 0.03 0.03 -0.04 1.46 1.49 1du9A13 LYS 11 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 1du9A13 LYS 11 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 1du9A13 LYS 11 HE2 0.01 0.03 -0.03 -0.04 2.99 2.95 1du9A13 LYS 11 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1du9A13 GLY 12 H 0.01 0.14 0.04 -0.55 8.43 8.07 1du9A13 GLY 12 HA2 0.01 0.37 0.89 -0.51 4.01 4.77 1du9A13 GLY 12 HA3 0.01 0.05 0.36 -0.51 4.01 3.92 1du9A13 LYS 13 H 0.01 -0.11 -0.04 -0.55 8.42 7.73 1du9A13 LYS 13 HA 0.00 0.19 0.62 -0.75 4.32 4.38 1du9A13 LYS 13 HB2 0.00 0.08 -0.20 -0.04 1.87 1.71 1du9A13 LYS 13 HB3 0.00 -0.04 -0.05 -0.04 1.79 1.66 1du9A13 LYS 13 HG2 0.00 0.01 0.08 -0.04 1.46 1.51 1du9A13 LYS 13 HG3 0.00 0.03 0.07 -0.04 1.46 1.53 1du9A13 LYS 13 HD2 0.00 -0.02 -0.08 -0.04 1.69 1.55 1du9A13 LYS 13 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 1du9A13 LYS 13 HE2 0.00 0.02 -0.00 -0.04 2.99 2.96 1du9A13 LYS 13 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1du9A13 ASN 14 H 0.00 -0.09 0.05 -0.55 8.53 7.95 1du9A13 ASN 14 HA 0.00 0.22 0.74 -0.75 4.76 4.97 1du9A13 ASN 14 HB2 0.00 -0.07 -0.02 -0.04 2.88 2.76 1du9A13 ASN 14 HB3 0.00 0.04 0.21 -0.04 2.79 3.00 1du9A13 ASN 14 HD21 0.00 -0.01 0.02 -0.04 7.03 7.01 1du9A13 ASN 14 HD22 0.00 -0.00 0.00 -0.04 7.74 7.70 1du9A13 ALA 15 H 0.00 0.06 -0.14 -0.55 8.40 7.77 1du9A13 ALA 15 HA 0.00 0.11 0.24 -0.75 4.34 3.94 1du9A13 ALA 15 HB3 0.01 0.05 -0.26 -0.04 1.41 1.17 1du9A13 LYS 16 H 0.00 0.05 -0.09 -0.55 8.42 7.83 1du9A13 LYS 16 HA 0.01 0.22 0.82 -0.75 4.32 4.61 1du9A13 LYS 16 HB2 0.00 0.04 -0.01 -0.04 1.87 1.86 1du9A13 LYS 16 HB3 0.00 -0.20 0.11 -0.04 1.79 1.66 1du9A13 LYS 16 HG2 0.00 -0.08 -0.10 -0.04 1.46 1.24 1du9A13 LYS 16 HG3 0.00 0.19 -0.05 -0.04 1.46 1.56 1du9A13 LYS 16 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1du9A13 LYS 16 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1du9A13 LYS 16 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1du9A13 LYS 16 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 1du9A13 PRO 17 HA 0.01 0.05 0.38 -0.51 4.44 4.37 1du9A13 PRO 17 HB2 0.01 -0.02 -0.14 -0.04 2.28 2.09 1du9A13 PRO 17 HB3 0.02 0.08 -0.06 -0.04 2.02 2.02 1du9A13 PRO 17 HG2 0.01 0.00 0.02 -0.04 2.03 2.02 1du9A13 PRO 17 HG3 0.01 0.05 -0.10 -0.04 2.03 1.96 1du9A13 PRO 17 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 1du9A13 PRO 17 HD3 0.01 0.30 0.20 -0.04 3.65 4.12 1du9A13 THR 18 H 0.00 0.36 0.28 -0.55 8.28 8.37 1du9A13 THR 18 HA 0.00 0.16 0.88 -0.75 4.39 4.68 1du9A13 THR 18 HB 0.00 0.02 -0.10 -0.04 4.32 4.20 1du9A13 THR 18 HG23 -0.00 -0.04 0.01 -0.04 1.22 1.15 1du9A13 CYS 19 H 0.00 0.20 0.12 -0.55 8.50 8.27 1du9A13 CYS 19 HA 0.00 0.22 0.78 -0.75 4.58 4.82 1du9A13 CYS 19 HB2 0.00 0.03 0.09 -0.04 2.97 3.05 1du9A13 CYS 19 HB3 0.00 -0.06 -0.09 -0.04 2.97 2.79 1du9A13 ASP 20 H -0.00 0.59 -0.03 -0.55 8.40 8.41 1du9A13 ASP 20 HA -0.00 0.13 0.94 -0.75 4.63 4.94 1du9A13 ASP 20 HB2 -0.00 -0.01 -0.15 -0.04 2.71 2.51 1du9A13 ASP 20 HB3 -0.00 0.08 0.13 -0.04 2.70 2.87 1du9A13 ASP 21 H -0.00 0.19 0.06 -0.55 8.40 8.10 1du9A13 ASP 21 HA -0.00 0.03 0.32 -0.75 4.63 4.23 1du9A13 ASP 21 HB2 -0.00 0.10 -0.31 -0.04 2.71 2.45 1du9A13 ASP 21 HB3 -0.00 0.05 0.23 -0.04 2.70 2.94 1du9A13 GLY 22 H 0.00 -0.00 -0.23 -0.55 8.43 7.65 1du9A13 GLY 22 HA2 0.00 -0.09 0.19 -0.51 4.01 3.61 1du9A13 GLY 22 HA3 0.00 0.15 0.40 -0.51 4.01 4.05 1du9A13 VAL 23 H -0.00 0.06 -0.85 -0.55 8.24 6.90 1du9A13 VAL 23 HA -0.01 0.19 0.91 -0.75 4.13 4.46 1du9A13 VAL 23 HB -0.01 0.07 0.19 -0.04 2.12 2.33 1du9A13 VAL 23 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.84 1du9A13 VAL 23 HG23 -0.01 -0.00 -0.15 -0.04 0.95 0.75 1du9A13 CYS 24 H -0.01 0.19 -0.01 -0.55 8.50 8.12 1du9A13 CYS 24 HA -0.00 0.28 0.61 -0.75 4.58 4.71 1du9A13 CYS 24 HB2 0.01 -0.01 -0.05 -0.04 2.97 2.88 1du9A13 CYS 24 HB3 -0.02 0.02 -0.00 -0.04 2.97 2.93 1du9A13 ASN 25 H -0.00 0.36 0.30 -0.55 8.53 8.63 1du9A13 ASN 25 HA -0.01 0.07 0.59 -0.75 4.76 4.65 1du9A13 ASN 25 HB2 -0.01 0.05 -0.26 -0.04 2.88 2.62 1du9A13 ASN 25 HB3 -0.01 -0.05 -0.10 -0.04 2.79 2.60 1du9A13 ASN 25 HD21 -0.01 -0.06 -0.08 -0.04 7.03 6.85 1du9A13 ASN 25 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 1du9A13 CYS 26 H -0.00 0.20 0.11 -0.55 8.50 8.26 1du9A13 CYS 26 HA 0.00 0.20 0.71 -0.75 4.58 4.74 1du9A13 CYS 26 HB2 0.01 0.07 -0.22 -0.04 2.97 2.79 1du9A13 CYS 26 HB3 0.01 -0.00 -0.08 -0.04 2.97 2.85 1du9A13 ASN 27 H 0.00 0.38 0.03 -0.55 8.53 8.40 1du9A13 ASN 27 HA 0.00 0.22 0.83 -0.75 4.76 5.05 1du9A13 ASN 27 HB2 0.00 -0.04 0.09 -0.04 2.88 2.89 1du9A13 ASN 27 HB3 0.00 0.01 0.03 -0.04 2.79 2.79 1du9A13 ASN 27 HD21 -0.00 0.03 -0.37 -0.04 7.03 6.65 1du9A13 ASN 27 HD22 -0.00 0.01 -0.24 -0.04 7.74 7.47 1du9A13 VAL 28 H 0.00 0.17 0.11 -0.55 8.24 7.98 1du9A13 VAL 28 HA 0.00 0.23 0.59 -0.75 4.13 4.20 1du9A13 VAL 28 HB 0.00 0.01 0.03 -0.04 2.12 2.12 1du9A13 VAL 28 HG13 0.00 0.01 0.01 -0.04 0.97 0.95 1du9A13 VAL 28 HG23 0.00 0.10 -0.24 -0.04 0.95 0.77