============================================================================= 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 -4.457 0.095 3.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1du9A14 VAL 1 HA 0.05 -0.04 0.17 -0.75 4.13 3.55 1du9A14 VAL 1 HB 0.01 -0.00 -0.07 -0.04 2.12 2.02 1du9A14 VAL 1 HG13 0.03 -0.00 0.03 -0.04 0.97 0.98 1du9A14 VAL 1 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 1du9A14 GLY 2 H 0.08 0.17 0.09 -0.55 8.43 8.22 1du9A14 GLY 2 HA2 0.03 0.06 0.30 -0.51 4.01 3.89 1du9A14 GLY 2 HA3 0.03 0.20 0.63 -0.51 4.01 4.36 1du9A14 CYS 3 H 0.01 0.24 0.13 -0.55 8.50 8.33 1du9A14 CYS 3 HA 0.00 0.09 0.37 -0.75 4.58 4.29 1du9A14 CYS 3 HB2 0.00 -0.00 0.13 -0.04 2.97 3.06 1du9A14 CYS 3 HB3 -0.00 0.09 -0.06 -0.04 2.97 2.96 1du9A14 GLU 4 H 0.00 0.08 -0.31 -0.55 8.60 7.83 1du9A14 GLU 4 HA -0.02 0.19 0.57 -0.75 4.29 4.28 1du9A14 GLU 4 HB2 0.00 0.00 -0.03 -0.04 2.09 2.03 1du9A14 GLU 4 HB3 -0.00 0.06 0.09 -0.04 1.99 2.09 1du9A14 GLU 4 HG2 -0.01 0.05 -0.06 -0.04 2.34 2.28 1du9A14 GLU 4 HG3 -0.00 -0.06 -0.03 -0.04 2.34 2.21 1du9A14 GLU 5 H 0.00 0.28 -0.68 -0.55 8.60 7.66 1du9A14 GLU 5 HA 0.02 0.20 0.72 -0.75 4.29 4.48 1du9A14 GLU 5 HB2 0.12 0.09 0.06 -0.04 2.09 2.33 1du9A14 GLU 5 HB3 0.25 0.01 -0.02 -0.04 1.99 2.20 1du9A14 GLU 5 HG2 0.04 -0.01 -0.30 -0.04 2.34 2.03 1du9A14 GLU 5 HG3 0.05 0.02 -0.47 -0.04 2.34 1.90 1du9A14 CYS 6 H -0.13 0.19 -0.10 -0.55 8.50 7.91 1du9A14 CYS 6 HA -2.06 0.07 0.35 -0.75 4.58 2.19 1du9A14 CYS 6 HB2 -0.16 0.14 0.05 -0.04 2.97 2.96 1du9A14 CYS 6 HB3 -0.26 -0.01 -0.06 -0.04 2.97 2.60 1du9A14 PRO 7 HA -0.08 0.13 0.32 -0.51 4.44 4.30 1du9A14 PRO 7 HB2 -0.05 0.06 -0.14 -0.04 2.28 2.11 1du9A14 PRO 7 HB3 -0.04 0.03 0.06 -0.04 2.02 2.03 1du9A14 PRO 7 HG2 -0.04 0.00 0.03 -0.04 2.03 1.97 1du9A14 PRO 7 HG3 -0.05 0.05 0.08 -0.04 2.03 2.06 1du9A14 PRO 7 HD2 -0.10 -0.10 -0.71 -0.04 3.68 2.73 1du9A14 PRO 7 HD3 -0.11 0.22 0.13 -0.04 3.65 3.85 1du9A14 MET 8 H -0.12 0.08 -0.94 -0.55 8.47 6.94 1du9A14 MET 8 HA -0.02 0.18 0.81 -0.75 4.52 4.74 1du9A14 MET 8 HB2 -0.01 -0.02 -0.06 -0.04 2.15 2.02 1du9A14 MET 8 HB3 0.01 0.08 0.01 -0.04 2.03 2.09 1du9A14 MET 8 HG2 0.02 -0.00 -0.11 -0.04 2.63 2.49 1du9A14 MET 8 HG3 0.00 -0.01 0.02 -0.04 2.56 2.53 1du9A14 MET 8 HE3 0.04 0.00 -0.05 -0.04 2.10 2.05 1du9A14 HIS 9 H -0.15 0.40 0.07 -0.55 8.41 8.19 1du9A14 HIS 9 HA 0.00 0.11 0.68 -0.75 4.63 4.66 1du9A14 HIS 9 HB2 0.00 -0.06 0.16 -0.04 3.26 3.33 1du9A14 HIS 9 HB3 0.00 0.02 0.09 -0.04 3.20 3.26 1du9A14 HIS 9 HD2 0.00 -0.05 -0.35 -0.04 6.97 6.53 1du9A14 HIS 9 HE1 0.00 -0.04 -0.10 -0.04 7.75 7.57 1du9A14 CYS 10 H -0.07 0.22 -0.73 -0.55 8.50 7.37 1du9A14 CYS 10 HA 0.07 0.06 0.90 -0.75 4.58 4.86 1du9A14 CYS 10 HB2 -0.13 -0.16 -0.13 -0.04 2.97 2.51 1du9A14 CYS 10 HB3 -0.10 0.12 -0.02 -0.04 2.97 2.93 1du9A14 LYS 11 H 0.03 0.10 -0.02 -0.55 8.42 7.97 1du9A14 LYS 11 HA 0.00 0.07 0.35 -0.75 4.32 3.99 1du9A14 LYS 11 HB2 0.02 0.03 0.07 -0.04 1.87 1.95 1du9A14 LYS 11 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.74 1du9A14 LYS 11 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 1du9A14 LYS 11 HG3 0.01 -0.18 0.09 -0.04 1.46 1.34 1du9A14 LYS 11 HD2 0.01 0.06 -0.00 -0.04 1.69 1.72 1du9A14 LYS 11 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1du9A14 LYS 11 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1du9A14 LYS 11 HE3 0.00 -0.06 0.02 -0.04 2.99 2.91 1du9A14 GLY 12 H 0.00 0.07 0.05 -0.55 8.43 8.00 1du9A14 GLY 12 HA2 0.00 -0.07 0.37 -0.51 4.01 3.79 1du9A14 GLY 12 HA3 -0.00 0.27 0.88 -0.51 4.01 4.64 1du9A14 LYS 13 H -0.00 0.14 0.15 -0.55 8.42 8.15 1du9A14 LYS 13 HA -0.01 0.13 0.41 -0.75 4.32 4.10 1du9A14 LYS 13 HB2 -0.00 -0.02 0.15 -0.04 1.87 1.96 1du9A14 LYS 13 HB3 -0.00 0.00 0.05 -0.04 1.79 1.80 1du9A14 LYS 13 HG2 -0.00 0.02 -0.02 -0.04 1.46 1.41 1du9A14 LYS 13 HG3 -0.00 0.04 0.14 -0.04 1.46 1.59 1du9A14 LYS 13 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 1du9A14 LYS 13 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.66 1du9A14 LYS 13 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1du9A14 LYS 13 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 1du9A14 ASN 14 H -0.00 -0.04 -0.57 -0.55 8.53 7.37 1du9A14 ASN 14 HA -0.01 0.24 0.80 -0.75 4.76 5.03 1du9A14 ASN 14 HB2 -0.00 -0.05 -0.11 -0.04 2.88 2.68 1du9A14 ASN 14 HB3 -0.00 -0.03 0.08 -0.04 2.79 2.79 1du9A14 ASN 14 HD21 -0.00 0.05 0.08 -0.04 7.03 7.11 1du9A14 ASN 14 HD22 -0.00 -0.04 0.04 -0.04 7.74 7.70 1du9A14 ALA 15 H -0.01 0.60 -0.33 -0.55 8.40 8.11 1du9A14 ALA 15 HA -0.01 0.04 0.76 -0.75 4.34 4.37 1du9A14 ALA 15 HB3 -0.00 0.00 -0.04 -0.04 1.41 1.33 1du9A14 LYS 16 H -0.01 -0.12 -0.01 -0.55 8.42 7.73 1du9A14 LYS 16 HA -0.02 0.26 0.66 -0.75 4.32 4.47 1du9A14 LYS 16 HB2 -0.01 0.06 0.02 -0.04 1.87 1.89 1du9A14 LYS 16 HB3 -0.01 -0.20 0.12 -0.04 1.79 1.67 1du9A14 LYS 16 HG2 -0.01 -0.05 -0.17 -0.04 1.46 1.19 1du9A14 LYS 16 HG3 -0.02 0.18 -0.01 -0.04 1.46 1.58 1du9A14 LYS 16 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.60 1du9A14 LYS 16 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 1du9A14 LYS 16 HE2 -0.02 0.06 0.03 -0.04 2.99 3.02 1du9A14 LYS 16 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1du9A14 PRO 17 HA -0.02 0.08 0.39 -0.51 4.44 4.38 1du9A14 PRO 17 HB2 -0.05 -0.03 -0.07 -0.04 2.28 2.09 1du9A14 PRO 17 HB3 -0.08 0.05 -0.11 -0.04 2.02 1.84 1du9A14 PRO 17 HG2 -0.04 0.02 0.06 -0.04 2.03 2.02 1du9A14 PRO 17 HG3 -0.09 0.02 -0.08 -0.04 2.03 1.84 1du9A14 PRO 17 HD2 -0.03 0.05 0.22 -0.04 3.68 3.88 1du9A14 PRO 17 HD3 -0.04 0.35 0.22 -0.04 3.65 4.14 1du9A14 THR 18 H -0.00 0.28 0.24 -0.55 8.28 8.26 1du9A14 THR 18 HA -0.00 0.14 0.86 -0.75 4.39 4.63 1du9A14 THR 18 HB -0.00 0.03 -0.14 -0.04 4.32 4.17 1du9A14 THR 18 HG23 0.01 -0.04 -0.02 -0.04 1.22 1.12 1du9A14 CYS 19 H 0.00 0.20 0.12 -0.55 8.50 8.28 1du9A14 CYS 19 HA 0.01 0.19 0.77 -0.75 4.58 4.79 1du9A14 CYS 19 HB2 0.00 0.04 0.13 -0.04 2.97 3.10 1du9A14 CYS 19 HB3 0.01 -0.07 -0.08 -0.04 2.97 2.79 1du9A14 ASP 20 H 0.01 0.57 -0.03 -0.55 8.40 8.40 1du9A14 ASP 20 HA 0.01 0.14 0.95 -0.75 4.63 4.97 1du9A14 ASP 20 HB2 0.01 0.02 -0.14 -0.04 2.71 2.56 1du9A14 ASP 20 HB3 0.01 0.08 0.14 -0.04 2.70 2.89 1du9A14 ASP 21 H 0.00 0.20 0.05 -0.55 8.40 8.11 1du9A14 ASP 21 HA 0.00 0.04 0.32 -0.75 4.63 4.24 1du9A14 ASP 21 HB2 0.00 0.11 -0.32 -0.04 2.71 2.46 1du9A14 ASP 21 HB3 0.00 0.04 0.23 -0.04 2.70 2.93 1du9A14 GLY 22 H 0.01 0.03 -0.23 -0.55 8.43 7.70 1du9A14 GLY 22 HA2 0.01 -0.05 0.20 -0.51 4.01 3.66 1du9A14 GLY 22 HA3 0.01 0.12 0.36 -0.51 4.01 3.99 1du9A14 VAL 23 H 0.01 0.09 -0.83 -0.55 8.24 6.97 1du9A14 VAL 23 HA 0.01 0.14 0.94 -0.75 4.13 4.48 1du9A14 VAL 23 HB 0.01 0.10 0.20 -0.04 2.12 2.39 1du9A14 VAL 23 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 1du9A14 VAL 23 HG23 0.01 0.04 -0.11 -0.04 0.95 0.85 1du9A14 CYS 24 H 0.03 0.15 0.05 -0.55 8.50 8.19 1du9A14 CYS 24 HA 0.03 0.24 0.57 -0.75 4.58 4.68 1du9A14 CYS 24 HB2 0.10 -0.07 0.02 -0.04 2.97 2.97 1du9A14 CYS 24 HB3 0.11 0.03 0.06 -0.04 2.97 3.13 1du9A14 ASN 25 H 0.02 0.33 0.33 -0.55 8.53 8.67 1du9A14 ASN 25 HA 0.03 0.06 0.62 -0.75 4.76 4.71 1du9A14 ASN 25 HB2 0.01 0.04 -0.22 -0.04 2.88 2.67 1du9A14 ASN 25 HB3 0.01 -0.01 -0.06 -0.04 2.79 2.70 1du9A14 ASN 25 HD21 0.01 0.06 -0.23 -0.04 7.03 6.83 1du9A14 ASN 25 HD22 0.01 -0.07 -0.01 -0.04 7.74 7.63 1du9A14 CYS 26 H 0.02 0.15 0.12 -0.55 8.50 8.25 1du9A14 CYS 26 HA -0.00 0.25 0.75 -0.75 4.58 4.83 1du9A14 CYS 26 HB2 0.01 0.01 -0.02 -0.04 2.97 2.93 1du9A14 CYS 26 HB3 -0.00 0.01 -0.20 -0.04 2.97 2.73 1du9A14 ASN 27 H -0.00 0.24 0.02 -0.55 8.53 8.24 1du9A14 ASN 27 HA 0.00 0.18 0.76 -0.75 4.76 4.95 1du9A14 ASN 27 HB2 -0.00 0.02 0.04 -0.04 2.88 2.90 1du9A14 ASN 27 HB3 0.00 -0.01 0.06 -0.04 2.79 2.80 1du9A14 ASN 27 HD21 0.00 -0.03 -0.09 -0.04 7.03 6.87 1du9A14 ASN 27 HD22 0.00 -0.01 -0.09 -0.04 7.74 7.60 1du9A14 VAL 28 H -0.00 0.12 0.14 -0.55 8.24 7.95 1du9A14 VAL 28 HA -0.00 0.35 0.66 -0.75 4.13 4.39 1du9A14 VAL 28 HB -0.00 0.08 -0.16 -0.04 2.12 2.00 1du9A14 VAL 28 HG13 -0.00 -0.02 0.01 -0.04 0.97 0.92 1du9A14 VAL 28 HG23 -0.00 0.03 0.11 -0.04 0.95 1.04