============================================================================= 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 -4.917 1.907 6.920 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1du9A2 VAL 1 HA 0.02 -0.04 0.19 -0.75 4.13 3.54 1du9A2 VAL 1 HB 0.01 -0.02 -0.06 -0.04 2.12 2.00 1du9A2 VAL 1 HG13 0.01 -0.01 0.06 -0.04 0.97 0.98 1du9A2 VAL 1 HG23 -0.04 0.00 0.04 -0.04 0.95 0.91 1du9A2 GLY 2 H 0.03 0.08 0.04 -0.55 8.43 8.03 1du9A2 GLY 2 HA2 0.03 -0.03 0.38 -0.51 4.01 3.88 1du9A2 GLY 2 HA3 0.04 0.21 0.71 -0.51 4.01 4.46 1du9A2 CYS 3 H 0.02 0.16 0.14 -0.55 8.50 8.26 1du9A2 CYS 3 HA 0.02 0.18 0.51 -0.75 4.58 4.54 1du9A2 CYS 3 HB2 0.01 -0.01 0.11 -0.04 2.97 3.04 1du9A2 CYS 3 HB3 0.01 0.06 -0.06 -0.04 2.97 2.94 1du9A2 GLU 4 H 0.01 0.06 -0.06 -0.55 8.60 8.06 1du9A2 GLU 4 HA -0.01 0.18 0.59 -0.75 4.29 4.29 1du9A2 GLU 4 HB2 0.00 -0.06 0.08 -0.04 2.09 2.07 1du9A2 GLU 4 HB3 -0.00 0.06 -0.01 -0.04 1.99 2.00 1du9A2 GLU 4 HG2 -0.01 0.03 0.10 -0.04 2.34 2.42 1du9A2 GLU 4 HG3 -0.01 0.02 0.10 -0.04 2.34 2.41 1du9A2 GLU 5 H 0.01 0.12 -0.86 -0.55 8.60 7.31 1du9A2 GLU 5 HA -0.11 0.17 0.77 -0.75 4.29 4.37 1du9A2 GLU 5 HB2 0.07 0.24 0.01 -0.04 2.09 2.37 1du9A2 GLU 5 HB3 -0.17 0.01 0.15 -0.04 1.99 1.95 1du9A2 GLU 5 HG2 -0.01 -0.12 -0.37 -0.04 2.34 1.80 1du9A2 GLU 5 HG3 0.04 0.06 -0.02 -0.04 2.34 2.37 1du9A2 CYS 6 H -0.02 0.18 -0.34 -0.55 8.50 7.77 1du9A2 CYS 6 HA 0.04 0.20 0.50 -0.75 4.58 4.56 1du9A2 CYS 6 HB2 0.01 0.11 0.04 -0.04 2.97 3.09 1du9A2 CYS 6 HB3 -0.00 0.03 -0.10 -0.04 2.97 2.86 1du9A2 PRO 7 HA -0.02 0.11 0.26 -0.51 4.44 4.28 1du9A2 PRO 7 HB2 -0.05 0.02 -0.11 -0.04 2.28 2.10 1du9A2 PRO 7 HB3 -0.03 0.05 0.04 -0.04 2.02 2.04 1du9A2 PRO 7 HG2 -0.03 0.06 -0.02 -0.04 2.03 2.00 1du9A2 PRO 7 HG3 -0.02 0.06 0.03 -0.04 2.03 2.06 1du9A2 PRO 7 HD2 -0.05 0.01 -0.15 -0.04 3.68 3.45 1du9A2 PRO 7 HD3 -0.02 0.14 0.07 -0.04 3.65 3.80 1du9A2 MET 8 H -0.16 0.00 -0.93 -0.55 8.47 6.83 1du9A2 MET 8 HA -0.08 0.13 0.66 -0.75 4.52 4.48 1du9A2 MET 8 HB2 -0.20 -0.07 -0.06 -0.04 2.15 1.79 1du9A2 MET 8 HB3 -0.54 0.11 -0.09 -0.04 2.03 1.47 1du9A2 MET 8 HG2 -0.07 -0.00 0.01 -0.04 2.63 2.53 1du9A2 MET 8 HG3 -0.07 -0.01 0.01 -0.04 2.56 2.45 1du9A2 MET 8 HE3 0.02 0.00 -0.03 -0.04 2.10 2.05 1du9A2 HIS 9 H -0.18 0.19 -0.21 -0.55 8.41 7.67 1du9A2 HIS 9 HA 0.00 0.07 0.77 -0.75 4.63 4.72 1du9A2 HIS 9 HB2 0.00 0.02 0.28 -0.04 3.26 3.52 1du9A2 HIS 9 HB3 0.00 -0.09 0.15 -0.04 3.20 3.22 1du9A2 HIS 9 HD2 0.00 0.02 -0.18 -0.04 6.97 6.77 1du9A2 HIS 9 HE1 0.00 -0.03 0.04 -0.04 7.75 7.71 1du9A2 CYS 10 H 0.05 0.33 -0.39 -0.55 8.50 7.95 1du9A2 CYS 10 HA 0.04 -0.08 0.40 -0.75 4.58 4.18 1du9A2 CYS 10 HB2 0.03 0.19 -0.59 -0.04 2.97 2.56 1du9A2 CYS 10 HB3 0.01 0.05 -0.18 -0.04 2.97 2.81 1du9A2 LYS 11 H 0.02 0.09 0.10 -0.55 8.42 8.08 1du9A2 LYS 11 HA 0.01 0.17 0.73 -0.75 4.32 4.48 1du9A2 LYS 11 HB2 0.01 0.01 0.06 -0.04 1.87 1.92 1du9A2 LYS 11 HB3 0.01 -0.00 0.02 -0.04 1.79 1.78 1du9A2 LYS 11 HG2 0.01 -0.16 0.12 -0.04 1.46 1.39 1du9A2 LYS 11 HG3 0.01 0.03 0.03 -0.04 1.46 1.49 1du9A2 LYS 11 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1du9A2 LYS 11 HD3 0.01 -0.04 -0.08 -0.04 1.68 1.53 1du9A2 LYS 11 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1du9A2 LYS 11 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1du9A2 GLY 12 H 0.01 0.10 0.05 -0.55 8.43 8.03 1du9A2 GLY 12 HA2 0.00 -0.06 0.36 -0.51 4.01 3.81 1du9A2 GLY 12 HA3 0.00 0.27 0.87 -0.51 4.01 4.64 1du9A2 LYS 13 H 0.00 0.15 0.14 -0.55 8.42 8.16 1du9A2 LYS 13 HA 0.00 0.13 0.40 -0.75 4.32 4.10 1du9A2 LYS 13 HB2 0.00 -0.02 0.07 -0.04 1.87 1.89 1du9A2 LYS 13 HB3 0.00 0.05 0.10 -0.04 1.79 1.89 1du9A2 LYS 13 HG2 0.00 -0.08 0.11 -0.04 1.46 1.45 1du9A2 LYS 13 HG3 0.00 0.01 0.07 -0.04 1.46 1.50 1du9A2 LYS 13 HD2 0.00 0.00 0.04 -0.04 1.69 1.69 1du9A2 LYS 13 HD3 0.00 0.04 0.07 -0.04 1.68 1.75 1du9A2 LYS 13 HE2 0.00 0.04 0.02 -0.04 2.99 3.01 1du9A2 LYS 13 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 1du9A2 ASN 14 H 0.00 -0.04 -0.57 -0.55 8.53 7.37 1du9A2 ASN 14 HA 0.00 0.25 0.77 -0.75 4.76 5.02 1du9A2 ASN 14 HB2 0.00 -0.08 -0.00 -0.04 2.88 2.76 1du9A2 ASN 14 HB3 0.00 0.01 0.20 -0.04 2.79 2.96 1du9A2 ASN 14 HD21 0.00 -0.01 0.05 -0.04 7.03 7.03 1du9A2 ASN 14 HD22 0.00 -0.01 0.00 -0.04 7.74 7.69 1du9A2 ALA 15 H 0.00 0.56 -0.36 -0.55 8.40 8.05 1du9A2 ALA 15 HA 0.00 0.17 0.75 -0.75 4.34 4.51 1du9A2 ALA 15 HB3 0.00 -0.03 -0.02 -0.04 1.41 1.32 1du9A2 LYS 16 H 0.00 0.33 -0.08 -0.55 8.42 8.11 1du9A2 LYS 16 HA -0.00 0.20 0.59 -0.75 4.32 4.35 1du9A2 LYS 16 HB2 -0.00 0.05 0.00 -0.04 1.87 1.89 1du9A2 LYS 16 HB3 0.00 -0.31 0.11 -0.04 1.79 1.54 1du9A2 LYS 16 HG2 0.00 -0.10 -0.15 -0.04 1.46 1.18 1du9A2 LYS 16 HG3 -0.00 0.19 -0.07 -0.04 1.46 1.54 1du9A2 LYS 16 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.66 1du9A2 LYS 16 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 1du9A2 LYS 16 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1du9A2 LYS 16 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 1du9A2 PRO 17 HA 0.01 0.03 0.31 -0.51 4.44 4.27 1du9A2 PRO 17 HB2 0.01 -0.03 -0.19 -0.04 2.28 2.02 1du9A2 PRO 17 HB3 0.01 0.13 -0.19 -0.04 2.02 1.92 1du9A2 PRO 17 HG2 -0.00 -0.02 0.00 -0.04 2.03 1.97 1du9A2 PRO 17 HG3 -0.01 0.03 -0.18 -0.04 2.03 1.83 1du9A2 PRO 17 HD2 -0.00 0.04 0.18 -0.04 3.68 3.86 1du9A2 PRO 17 HD3 -0.00 0.34 0.17 -0.04 3.65 4.12 1du9A2 THR 18 H 0.01 0.44 0.17 -0.55 8.28 8.35 1du9A2 THR 18 HA 0.00 0.12 0.83 -0.75 4.39 4.59 1du9A2 THR 18 HB 0.00 0.00 -0.17 -0.04 4.32 4.11 1du9A2 THR 18 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.12 1du9A2 CYS 19 H 0.00 0.18 0.13 -0.55 8.50 8.26 1du9A2 CYS 19 HA 0.01 0.19 0.77 -0.75 4.58 4.79 1du9A2 CYS 19 HB2 0.00 0.03 0.12 -0.04 2.97 3.08 1du9A2 CYS 19 HB3 0.01 -0.11 -0.09 -0.04 2.97 2.74 1du9A2 ASP 20 H 0.01 0.56 0.00 -0.55 8.40 8.42 1du9A2 ASP 20 HA 0.00 0.14 0.95 -0.75 4.63 4.96 1du9A2 ASP 20 HB2 0.00 0.04 -0.12 -0.04 2.71 2.59 1du9A2 ASP 20 HB3 0.00 0.07 0.15 -0.04 2.70 2.89 1du9A2 ASP 21 H 0.00 0.21 0.05 -0.55 8.40 8.12 1du9A2 ASP 21 HA 0.00 0.03 0.32 -0.75 4.63 4.23 1du9A2 ASP 21 HB2 0.00 0.19 0.01 -0.04 2.71 2.88 1du9A2 ASP 21 HB3 0.00 0.02 0.16 -0.04 2.70 2.84 1du9A2 GLY 22 H 0.00 0.04 -0.22 -0.55 8.43 7.71 1du9A2 GLY 22 HA2 0.01 -0.05 0.21 -0.51 4.01 3.66 1du9A2 GLY 22 HA3 0.01 0.11 0.37 -0.51 4.01 3.99 1du9A2 VAL 23 H 0.01 0.10 -0.82 -0.55 8.24 6.98 1du9A2 VAL 23 HA 0.01 0.13 0.94 -0.75 4.13 4.46 1du9A2 VAL 23 HB 0.00 0.11 0.20 -0.04 2.12 2.39 1du9A2 VAL 23 HG13 0.00 0.02 -0.06 -0.04 0.97 0.89 1du9A2 VAL 23 HG23 0.00 -0.02 -0.15 -0.04 0.95 0.74 1du9A2 CYS 24 H 0.01 0.14 0.04 -0.55 8.50 8.15 1du9A2 CYS 24 HA 0.01 0.12 0.52 -0.75 4.58 4.49 1du9A2 CYS 24 HB2 0.03 -0.03 0.09 -0.04 2.97 3.01 1du9A2 CYS 24 HB3 0.03 0.08 -0.05 -0.04 2.97 2.99 1du9A2 ASN 25 H 0.01 0.52 0.35 -0.55 8.53 8.86 1du9A2 ASN 25 HA 0.01 0.03 0.63 -0.75 4.76 4.68 1du9A2 ASN 25 HB2 0.01 0.04 -0.22 -0.04 2.88 2.67 1du9A2 ASN 25 HB3 0.01 0.03 -0.02 -0.04 2.79 2.76 1du9A2 ASN 25 HD21 0.01 0.02 -0.17 -0.04 7.03 6.84 1du9A2 ASN 25 HD22 0.00 -0.07 0.00 -0.04 7.74 7.63 1du9A2 CYS 26 H 0.01 0.12 0.12 -0.55 8.50 8.20 1du9A2 CYS 26 HA 0.01 0.10 0.43 -0.75 4.58 4.36 1du9A2 CYS 26 HB2 0.01 -0.03 0.07 -0.04 2.97 2.97 1du9A2 CYS 26 HB3 0.01 0.03 -0.13 -0.04 2.97 2.83 1du9A2 ASN 27 H 0.00 0.25 -0.08 -0.55 8.53 8.15 1du9A2 ASN 27 HA 0.00 0.11 0.57 -0.75 4.76 4.68 1du9A2 ASN 27 HB2 0.00 0.07 -0.06 -0.04 2.88 2.85 1du9A2 ASN 27 HB3 0.00 -0.07 0.06 -0.04 2.79 2.74 1du9A2 ASN 27 HD21 0.00 -0.05 -0.01 -0.04 7.03 6.92 1du9A2 ASN 27 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.68 1du9A2 VAL 28 H 0.00 0.18 0.10 -0.55 8.24 7.98 1du9A2 VAL 28 HA 0.00 0.39 0.64 -0.75 4.13 4.41 1du9A2 VAL 28 HB 0.00 -0.02 0.03 -0.04 2.12 2.09 1du9A2 VAL 28 HG13 0.00 0.03 0.09 -0.04 0.97 1.04 1du9A2 VAL 28 HG23 0.00 0.02 -0.25 -0.04 0.95 0.69