============================================================================= 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 -4.385 0.266 3.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1du9A17 VAL 1 HA 0.07 -0.18 0.16 -0.75 4.13 3.44 1du9A17 VAL 1 HB -0.10 0.02 -0.11 -0.04 2.12 1.89 1du9A17 VAL 1 HG13 0.00 0.00 0.01 -0.04 0.97 0.94 1du9A17 VAL 1 HG23 -0.07 0.01 0.05 -0.04 0.95 0.90 1du9A17 GLY 2 H 0.10 -0.08 -0.08 -0.55 8.43 7.82 1du9A17 GLY 2 HA2 0.04 0.30 0.73 -0.51 4.01 4.57 1du9A17 GLY 2 HA3 0.04 -0.05 0.36 -0.51 4.01 3.85 1du9A17 CYS 3 H 0.03 0.10 0.17 -0.55 8.50 8.26 1du9A17 CYS 3 HA 0.04 0.28 0.90 -0.75 4.58 5.04 1du9A17 CYS 3 HB2 0.02 -0.00 0.05 -0.04 2.97 2.99 1du9A17 CYS 3 HB3 0.01 0.07 -0.09 -0.04 2.97 2.92 1du9A17 GLU 4 H 0.02 0.02 0.14 -0.55 8.60 8.24 1du9A17 GLU 4 HA -0.01 0.25 0.66 -0.75 4.29 4.43 1du9A17 GLU 4 HB2 0.01 -0.02 0.08 -0.04 2.09 2.12 1du9A17 GLU 4 HB3 0.00 0.08 0.15 -0.04 1.99 2.18 1du9A17 GLU 4 HG2 0.00 -0.07 -0.07 -0.04 2.34 2.16 1du9A17 GLU 4 HG3 0.00 0.03 0.02 -0.04 2.34 2.36 1du9A17 GLU 5 H 0.03 -0.04 -0.54 -0.55 8.60 7.50 1du9A17 GLU 5 HA 0.01 0.28 0.81 -0.75 4.29 4.64 1du9A17 GLU 5 HB2 0.19 -0.17 -0.04 -0.04 2.09 2.04 1du9A17 GLU 5 HB3 0.14 0.11 0.09 -0.04 1.99 2.28 1du9A17 GLU 5 HG2 0.03 0.08 -0.32 -0.04 2.34 2.10 1du9A17 GLU 5 HG3 0.05 -0.13 -0.07 -0.04 2.34 2.15 1du9A17 CYS 6 H -0.13 0.14 -0.37 -0.55 8.50 7.59 1du9A17 CYS 6 HA -2.06 0.11 0.33 -0.75 4.58 2.20 1du9A17 CYS 6 HB2 -0.16 0.12 0.02 -0.04 2.97 2.90 1du9A17 CYS 6 HB3 -0.27 0.01 -0.07 -0.04 2.97 2.61 1du9A17 PRO 7 HA -0.08 0.18 0.30 -0.51 4.44 4.32 1du9A17 PRO 7 HB2 -0.05 0.02 -0.13 -0.04 2.28 2.08 1du9A17 PRO 7 HB3 -0.04 0.06 0.05 -0.04 2.02 2.04 1du9A17 PRO 7 HG2 -0.04 0.07 -0.04 -0.04 2.03 1.98 1du9A17 PRO 7 HG3 -0.05 0.08 0.04 -0.04 2.03 2.06 1du9A17 PRO 7 HD2 -0.10 -0.03 -0.51 -0.04 3.68 3.00 1du9A17 PRO 7 HD3 -0.11 0.19 0.04 -0.04 3.65 3.73 1du9A17 MET 8 H -0.12 0.03 -0.93 -0.55 8.47 6.90 1du9A17 MET 8 HA -0.02 0.18 0.78 -0.75 4.52 4.71 1du9A17 MET 8 HB2 -0.00 0.03 0.00 -0.04 2.15 2.14 1du9A17 MET 8 HB3 0.01 -0.01 -0.05 -0.04 2.03 1.95 1du9A17 MET 8 HG2 -0.00 -0.01 -0.04 -0.04 2.63 2.53 1du9A17 MET 8 HG3 -0.01 0.04 -0.08 -0.04 2.56 2.47 1du9A17 MET 8 HE3 -0.01 0.04 0.03 -0.04 2.10 2.12 1du9A17 HIS 9 H -0.15 0.38 0.03 -0.55 8.41 8.12 1du9A17 HIS 9 HA 0.00 0.11 0.68 -0.75 4.63 4.66 1du9A17 HIS 9 HB2 0.00 -0.04 0.15 -0.04 3.26 3.33 1du9A17 HIS 9 HB3 0.00 -0.01 0.09 -0.04 3.20 3.24 1du9A17 HIS 9 HD2 0.00 -0.16 -0.42 -0.04 6.97 6.34 1du9A17 HIS 9 HE1 0.00 -0.02 -0.12 -0.04 7.75 7.57 1du9A17 CYS 10 H -0.06 0.16 -0.82 -0.55 8.50 7.23 1du9A17 CYS 10 HA 0.06 0.03 0.65 -0.75 4.58 4.57 1du9A17 CYS 10 HB2 -0.15 -0.09 -0.25 -0.04 2.97 2.44 1du9A17 CYS 10 HB3 -0.07 0.01 0.02 -0.04 2.97 2.89 1du9A17 LYS 11 H 0.02 0.07 -0.03 -0.55 8.42 7.92 1du9A17 LYS 11 HA -0.01 0.12 0.36 -0.75 4.32 4.04 1du9A17 LYS 11 HB2 0.01 -0.01 0.05 -0.04 1.87 1.88 1du9A17 LYS 11 HB3 0.00 -0.09 0.06 -0.04 1.79 1.72 1du9A17 LYS 11 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 1du9A17 LYS 11 HG3 0.00 0.07 0.01 -0.04 1.46 1.51 1du9A17 LYS 11 HD2 0.02 0.04 -0.06 -0.04 1.69 1.65 1du9A17 LYS 11 HD3 0.02 -0.03 0.00 -0.04 1.68 1.63 1du9A17 LYS 11 HE2 0.01 -0.05 0.00 -0.04 2.99 2.92 1du9A17 LYS 11 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1du9A17 GLY 12 H -0.00 0.07 0.04 -0.55 8.43 7.98 1du9A17 GLY 12 HA2 -0.00 -0.07 0.35 -0.51 4.01 3.78 1du9A17 GLY 12 HA3 -0.00 0.28 0.79 -0.51 4.01 4.57 1du9A17 LYS 13 H -0.00 0.15 0.14 -0.55 8.42 8.16 1du9A17 LYS 13 HA -0.01 0.12 0.42 -0.75 4.32 4.09 1du9A17 LYS 13 HB2 -0.00 -0.02 0.09 -0.04 1.87 1.90 1du9A17 LYS 13 HB3 -0.00 0.05 0.09 -0.04 1.79 1.88 1du9A17 LYS 13 HG2 -0.00 0.03 0.08 -0.04 1.46 1.52 1du9A17 LYS 13 HG3 -0.00 -0.03 0.10 -0.04 1.46 1.48 1du9A17 LYS 13 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 1du9A17 LYS 13 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 1du9A17 LYS 13 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1du9A17 LYS 13 HE3 -0.00 0.02 0.06 -0.04 2.99 3.03 1du9A17 ASN 14 H -0.00 -0.03 -0.54 -0.55 8.53 7.41 1du9A17 ASN 14 HA -0.00 0.24 0.78 -0.75 4.76 5.03 1du9A17 ASN 14 HB2 -0.00 -0.09 -0.07 -0.04 2.88 2.67 1du9A17 ASN 14 HB3 -0.00 0.02 0.16 -0.04 2.79 2.93 1du9A17 ASN 14 HD21 -0.00 -0.05 -0.08 -0.04 7.03 6.86 1du9A17 ASN 14 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.68 1du9A17 ALA 15 H -0.01 0.53 -0.35 -0.55 8.40 8.03 1du9A17 ALA 15 HA -0.00 0.20 0.70 -0.75 4.34 4.48 1du9A17 ALA 15 HB3 -0.00 -0.02 -0.06 -0.04 1.41 1.29 1du9A17 LYS 16 H -0.01 0.06 -0.11 -0.55 8.42 7.81 1du9A17 LYS 16 HA -0.02 0.24 0.74 -0.75 4.32 4.53 1du9A17 LYS 16 HB2 -0.01 0.08 -0.02 -0.04 1.87 1.87 1du9A17 LYS 16 HB3 -0.01 -0.29 0.09 -0.04 1.79 1.54 1du9A17 LYS 16 HG2 -0.01 0.08 -0.43 -0.04 1.46 1.05 1du9A17 LYS 16 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.41 1du9A17 LYS 16 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 1du9A17 LYS 16 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.61 1du9A17 LYS 16 HE2 -0.00 -0.15 -0.03 -0.04 2.99 2.76 1du9A17 LYS 16 HE3 -0.01 0.04 -0.21 -0.04 2.99 2.77 1du9A17 PRO 17 HA -0.02 0.05 0.40 -0.51 4.44 4.36 1du9A17 PRO 17 HB2 -0.04 0.01 -0.00 -0.04 2.28 2.21 1du9A17 PRO 17 HB3 -0.07 -0.02 -0.06 -0.04 2.02 1.83 1du9A17 PRO 17 HG2 -0.06 -0.02 0.03 -0.04 2.03 1.94 1du9A17 PRO 17 HG3 -0.08 0.17 -0.15 -0.04 2.03 1.93 1du9A17 PRO 17 HD2 -0.03 0.05 0.19 -0.04 3.68 3.85 1du9A17 PRO 17 HD3 -0.03 0.32 0.29 -0.04 3.65 4.19 1du9A17 THR 18 H 0.00 0.71 0.37 -0.55 8.28 8.81 1du9A17 THR 18 HA -0.00 0.14 0.92 -0.75 4.39 4.69 1du9A17 THR 18 HB 0.00 -0.01 -0.08 -0.04 4.32 4.19 1du9A17 THR 18 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.15 1du9A17 CYS 19 H 0.00 0.19 0.14 -0.55 8.50 8.28 1du9A17 CYS 19 HA 0.01 0.20 0.80 -0.75 4.58 4.83 1du9A17 CYS 19 HB2 0.00 0.03 0.12 -0.04 2.97 3.08 1du9A17 CYS 19 HB3 0.01 -0.10 -0.09 -0.04 2.97 2.75 1du9A17 ASP 20 H 0.01 0.55 -0.04 -0.55 8.40 8.37 1du9A17 ASP 20 HA 0.00 0.14 0.94 -0.75 4.63 4.95 1du9A17 ASP 20 HB2 0.01 0.01 -0.15 -0.04 2.71 2.54 1du9A17 ASP 20 HB3 0.01 0.08 0.15 -0.04 2.70 2.90 1du9A17 ASP 21 H 0.00 0.20 0.04 -0.55 8.40 8.10 1du9A17 ASP 21 HA 0.00 0.03 0.32 -0.75 4.63 4.23 1du9A17 ASP 21 HB2 0.00 0.11 -0.31 -0.04 2.71 2.47 1du9A17 ASP 21 HB3 0.00 0.04 0.23 -0.04 2.70 2.93 1du9A17 GLY 22 H 0.01 0.04 -0.21 -0.55 8.43 7.72 1du9A17 GLY 22 HA2 0.01 -0.05 0.20 -0.51 4.01 3.66 1du9A17 GLY 22 HA3 0.01 0.12 0.37 -0.51 4.01 4.00 1du9A17 VAL 23 H 0.01 0.10 -0.90 -0.55 8.24 6.90 1du9A17 VAL 23 HA 0.01 0.16 0.93 -0.75 4.13 4.48 1du9A17 VAL 23 HB 0.01 0.08 0.21 -0.04 2.12 2.37 1du9A17 VAL 23 HG13 0.01 -0.00 -0.04 -0.04 0.97 0.90 1du9A17 VAL 23 HG23 0.01 0.02 -0.10 -0.04 0.95 0.83 1du9A17 CYS 24 H 0.03 0.18 0.04 -0.55 8.50 8.21 1du9A17 CYS 24 HA 0.03 0.20 0.58 -0.75 4.58 4.63 1du9A17 CYS 24 HB2 0.08 0.05 0.12 -0.04 2.97 3.18 1du9A17 CYS 24 HB3 0.11 0.01 0.08 -0.04 2.97 3.13 1du9A17 ASN 25 H 0.02 0.39 0.29 -0.55 8.53 8.69 1du9A17 ASN 25 HA 0.03 0.07 0.60 -0.75 4.76 4.71 1du9A17 ASN 25 HB2 0.02 0.04 -0.23 -0.04 2.88 2.67 1du9A17 ASN 25 HB3 0.01 -0.05 -0.08 -0.04 2.79 2.63 1du9A17 ASN 25 HD21 0.02 0.35 -0.19 -0.04 7.03 7.17 1du9A17 ASN 25 HD22 0.01 -0.10 0.01 -0.04 7.74 7.63 1du9A17 CYS 26 H 0.03 0.18 0.11 -0.55 8.50 8.28 1du9A17 CYS 26 HA 0.00 0.17 0.70 -0.75 4.58 4.69 1du9A17 CYS 26 HB2 0.02 0.01 0.00 -0.04 2.97 2.97 1du9A17 CYS 26 HB3 0.00 0.09 -0.19 -0.04 2.97 2.83 1du9A17 ASN 27 H -0.00 0.36 0.06 -0.55 8.53 8.41 1du9A17 ASN 27 HA 0.00 0.19 0.79 -0.75 4.76 4.99 1du9A17 ASN 27 HB2 0.00 -0.07 0.12 -0.04 2.88 2.89 1du9A17 ASN 27 HB3 0.00 0.00 0.04 -0.04 2.79 2.79 1du9A17 ASN 27 HD21 0.00 -0.02 -0.12 -0.04 7.03 6.85 1du9A17 ASN 27 HD22 0.01 0.00 -0.16 -0.04 7.74 7.55 1du9A17 VAL 28 H -0.00 0.13 0.13 -0.55 8.24 7.95 1du9A17 VAL 28 HA -0.00 0.53 0.68 -0.75 4.13 4.58 1du9A17 VAL 28 HB -0.00 -0.04 0.04 -0.04 2.12 2.08 1du9A17 VAL 28 HG13 -0.00 -0.01 0.08 -0.04 0.97 1.00 1du9A17 VAL 28 HG23 0.00 0.02 -0.24 -0.04 0.95 0.70