============================================================================= 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 -5.700 1.135 6.100 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1du9A3 VAL 1 HA 0.02 -0.04 0.18 -0.75 4.13 3.53 1du9A3 VAL 1 HB 0.00 -0.07 -0.03 -0.04 2.12 1.98 1du9A3 VAL 1 HG13 -0.10 0.01 0.04 -0.04 0.97 0.88 1du9A3 VAL 1 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.87 1du9A3 GLY 2 H 0.13 0.22 0.03 -0.55 8.43 8.26 1du9A3 GLY 2 HA2 0.03 0.19 0.75 -0.51 4.01 4.47 1du9A3 GLY 2 HA3 0.05 0.03 0.21 -0.51 4.01 3.79 1du9A3 CYS 3 H 0.02 0.23 0.12 -0.55 8.50 8.32 1du9A3 CYS 3 HA 0.02 0.15 0.52 -0.75 4.58 4.52 1du9A3 CYS 3 HB2 0.01 0.02 0.08 -0.04 2.97 3.04 1du9A3 CYS 3 HB3 0.01 0.05 -0.01 -0.04 2.97 2.98 1du9A3 GLU 4 H 0.01 0.08 -0.06 -0.55 8.60 8.09 1du9A3 GLU 4 HA 0.00 0.20 0.61 -0.75 4.29 4.36 1du9A3 GLU 4 HB2 0.00 -0.01 0.03 -0.04 2.09 2.08 1du9A3 GLU 4 HB3 -0.00 0.06 0.13 -0.04 1.99 2.14 1du9A3 GLU 4 HG2 0.00 -0.06 -0.08 -0.04 2.34 2.16 1du9A3 GLU 4 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 1du9A3 GLU 5 H 0.01 0.07 -0.82 -0.55 8.60 7.32 1du9A3 GLU 5 HA -0.04 0.20 0.62 -0.75 4.29 4.32 1du9A3 GLU 5 HB2 -0.01 -0.07 -0.10 -0.04 2.09 1.87 1du9A3 GLU 5 HB3 -0.13 0.03 0.13 -0.04 1.99 1.98 1du9A3 GLU 5 HG2 -0.05 0.05 0.02 -0.04 2.34 2.32 1du9A3 GLU 5 HG3 -0.02 -0.00 -0.43 -0.04 2.34 1.85 1du9A3 CYS 6 H 0.01 0.21 -0.19 -0.55 8.50 7.98 1du9A3 CYS 6 HA 0.12 0.09 0.61 -0.75 4.58 4.64 1du9A3 CYS 6 HB2 0.03 0.12 0.15 -0.04 2.97 3.22 1du9A3 CYS 6 HB3 0.04 -0.03 -0.05 -0.04 2.97 2.89 1du9A3 PRO 7 HA 0.01 0.15 0.32 -0.51 4.44 4.41 1du9A3 PRO 7 HB2 -0.02 0.02 -0.10 -0.04 2.28 2.14 1du9A3 PRO 7 HB3 -0.00 0.09 0.06 -0.04 2.02 2.12 1du9A3 PRO 7 HG2 -0.01 0.06 0.00 -0.04 2.03 2.04 1du9A3 PRO 7 HG3 0.00 0.08 0.09 -0.04 2.03 2.16 1du9A3 PRO 7 HD2 -0.01 -0.03 -0.06 -0.04 3.68 3.55 1du9A3 PRO 7 HD3 0.01 0.15 0.14 -0.04 3.65 3.90 1du9A3 MET 8 H -0.06 -0.02 -0.91 -0.55 8.47 6.93 1du9A3 MET 8 HA -0.05 0.09 0.43 -0.75 4.52 4.24 1du9A3 MET 8 HB2 -0.21 0.09 -0.04 -0.04 2.15 1.95 1du9A3 MET 8 HB3 -0.16 -0.00 -0.05 -0.04 2.03 1.78 1du9A3 MET 8 HG2 -0.06 -0.04 -0.14 -0.04 2.63 2.35 1du9A3 MET 8 HG3 -0.08 -0.01 -0.04 -0.04 2.56 2.39 1du9A3 MET 8 HE3 -0.04 0.02 0.02 -0.04 2.10 2.06 1du9A3 HIS 9 H -0.04 0.30 -0.15 -0.55 8.41 7.98 1du9A3 HIS 9 HA 0.00 0.04 0.55 -0.75 4.63 4.47 1du9A3 HIS 9 HB2 0.00 0.04 0.30 -0.04 3.26 3.57 1du9A3 HIS 9 HB3 0.00 -0.05 0.03 -0.04 3.20 3.13 1du9A3 HIS 9 HD2 0.00 -0.09 0.06 -0.04 6.97 6.89 1du9A3 HIS 9 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.67 1du9A3 CYS 10 H 0.11 0.27 0.06 -0.55 8.50 8.40 1du9A3 CYS 10 HA 0.04 -0.03 0.46 -0.75 4.58 4.30 1du9A3 CYS 10 HB2 0.05 -0.07 0.03 -0.04 2.97 2.93 1du9A3 CYS 10 HB3 0.03 0.10 -0.11 -0.04 2.97 2.94 1du9A3 LYS 11 H 0.02 0.02 0.18 -0.55 8.42 8.09 1du9A3 LYS 11 HA 0.01 0.20 0.51 -0.75 4.32 4.29 1du9A3 LYS 11 HB2 0.01 -0.11 0.08 -0.04 1.87 1.80 1du9A3 LYS 11 HB3 0.02 0.09 0.09 -0.04 1.79 1.94 1du9A3 LYS 11 HG2 0.01 0.04 0.09 -0.04 1.46 1.56 1du9A3 LYS 11 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 1du9A3 LYS 11 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 1du9A3 LYS 11 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1du9A3 LYS 11 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1du9A3 LYS 11 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 1du9A3 GLY 12 H 0.01 0.09 0.03 -0.55 8.43 8.01 1du9A3 GLY 12 HA2 0.00 -0.07 0.36 -0.51 4.01 3.79 1du9A3 GLY 12 HA3 0.01 0.27 0.85 -0.51 4.01 4.62 1du9A3 LYS 13 H 0.00 0.15 0.14 -0.55 8.42 8.16 1du9A3 LYS 13 HA 0.00 0.14 0.42 -0.75 4.32 4.12 1du9A3 LYS 13 HB2 0.00 -0.01 0.15 -0.04 1.87 1.97 1du9A3 LYS 13 HB3 0.00 -0.00 0.05 -0.04 1.79 1.80 1du9A3 LYS 13 HG2 0.00 -0.00 0.01 -0.04 1.46 1.42 1du9A3 LYS 13 HG3 0.00 0.03 0.10 -0.04 1.46 1.56 1du9A3 LYS 13 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 1du9A3 LYS 13 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.67 1du9A3 LYS 13 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.97 1du9A3 LYS 13 HE3 -0.00 0.01 0.10 -0.04 2.99 3.06 1du9A3 ASN 14 H 0.00 0.00 -0.46 -0.55 8.53 7.53 1du9A3 ASN 14 HA 0.00 0.23 0.79 -0.75 4.76 5.03 1du9A3 ASN 14 HB2 0.00 0.01 0.15 -0.04 2.88 2.99 1du9A3 ASN 14 HB3 0.00 -0.02 -0.12 -0.04 2.79 2.62 1du9A3 ASN 14 HD21 0.00 0.00 0.03 -0.04 7.03 7.02 1du9A3 ASN 14 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1du9A3 ALA 15 H 0.00 0.54 -0.42 -0.55 8.40 7.98 1du9A3 ALA 15 HA 0.00 0.17 0.57 -0.75 4.34 4.33 1du9A3 ALA 15 HB3 0.01 0.01 -0.07 -0.04 1.41 1.31 1du9A3 LYS 16 H 0.00 -0.15 -0.10 -0.55 8.42 7.63 1du9A3 LYS 16 HA 0.00 0.24 0.62 -0.75 4.32 4.43 1du9A3 LYS 16 HB2 0.00 0.01 0.02 -0.04 1.87 1.86 1du9A3 LYS 16 HB3 0.00 -0.08 0.12 -0.04 1.79 1.79 1du9A3 LYS 16 HG2 0.00 -0.01 -0.16 -0.04 1.46 1.25 1du9A3 LYS 16 HG3 0.00 0.15 0.00 -0.04 1.46 1.57 1du9A3 LYS 16 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 1du9A3 LYS 16 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1du9A3 LYS 16 HE2 0.00 0.06 0.03 -0.04 2.99 3.04 1du9A3 LYS 16 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 1du9A3 PRO 17 HA 0.01 0.12 0.37 -0.51 4.44 4.43 1du9A3 PRO 17 HB2 0.02 -0.02 -0.11 -0.04 2.28 2.12 1du9A3 PRO 17 HB3 0.02 0.06 -0.13 -0.04 2.02 1.92 1du9A3 PRO 17 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1du9A3 PRO 17 HG3 0.01 -0.00 0.01 -0.04 2.03 2.01 1du9A3 PRO 17 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 1du9A3 PRO 17 HD3 0.01 0.34 0.25 -0.04 3.65 4.20 1du9A3 THR 18 H 0.01 0.36 0.28 -0.55 8.28 8.38 1du9A3 THR 18 HA 0.01 0.15 0.87 -0.75 4.39 4.66 1du9A3 THR 18 HB 0.01 0.06 -0.12 -0.04 4.32 4.22 1du9A3 THR 18 HG23 0.01 -0.03 -0.02 -0.04 1.22 1.14 1du9A3 CYS 19 H 0.01 0.20 0.12 -0.55 8.50 8.28 1du9A3 CYS 19 HA 0.01 0.19 0.77 -0.75 4.58 4.80 1du9A3 CYS 19 HB2 0.01 0.03 0.13 -0.04 2.97 3.09 1du9A3 CYS 19 HB3 0.01 -0.07 -0.08 -0.04 2.97 2.79 1du9A3 ASP 20 H 0.00 0.57 -0.02 -0.55 8.40 8.41 1du9A3 ASP 20 HA 0.00 0.14 0.94 -0.75 4.63 4.95 1du9A3 ASP 20 HB2 0.00 0.01 -0.15 -0.04 2.71 2.54 1du9A3 ASP 20 HB3 0.00 0.07 0.14 -0.04 2.70 2.87 1du9A3 ASP 21 H 0.00 0.20 0.05 -0.55 8.40 8.11 1du9A3 ASP 21 HA 0.00 0.03 0.32 -0.75 4.63 4.23 1du9A3 ASP 21 HB2 0.00 0.09 -0.33 -0.04 2.71 2.44 1du9A3 ASP 21 HB3 -0.00 0.04 0.23 -0.04 2.70 2.94 1du9A3 GLY 22 H 0.00 0.03 -0.23 -0.55 8.43 7.69 1du9A3 GLY 22 HA2 0.00 -0.04 0.18 -0.51 4.01 3.65 1du9A3 GLY 22 HA3 0.00 0.12 0.36 -0.51 4.01 3.98 1du9A3 VAL 23 H 0.00 0.10 -0.85 -0.55 8.24 6.94 1du9A3 VAL 23 HA -0.00 0.16 0.93 -0.75 4.13 4.46 1du9A3 VAL 23 HB -0.00 0.09 0.20 -0.04 2.12 2.37 1du9A3 VAL 23 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.86 1du9A3 VAL 23 HG23 -0.00 0.05 -0.09 -0.04 0.95 0.86 1du9A3 CYS 24 H -0.00 0.17 0.05 -0.55 8.50 8.17 1du9A3 CYS 24 HA 0.01 0.30 0.64 -0.75 4.58 4.78 1du9A3 CYS 24 HB2 0.02 -0.04 0.01 -0.04 2.97 2.92 1du9A3 CYS 24 HB3 0.01 0.02 0.03 -0.04 2.97 2.99 1du9A3 ASN 25 H 0.01 0.31 0.30 -0.55 8.53 8.61 1du9A3 ASN 25 HA 0.01 0.06 0.61 -0.75 4.76 4.68 1du9A3 ASN 25 HB2 0.00 0.04 -0.24 -0.04 2.88 2.64 1du9A3 ASN 25 HB3 0.00 -0.01 -0.08 -0.04 2.79 2.66 1du9A3 ASN 25 HD21 0.00 0.15 -0.25 -0.04 7.03 6.88 1du9A3 ASN 25 HD22 -0.00 -0.08 0.01 -0.04 7.74 7.62 1du9A3 CYS 26 H 0.01 0.17 0.11 -0.55 8.50 8.24 1du9A3 CYS 26 HA 0.01 0.21 0.64 -0.75 4.58 4.69 1du9A3 CYS 26 HB2 0.01 0.10 -0.29 -0.04 2.97 2.75 1du9A3 CYS 26 HB3 0.02 -0.04 -0.16 -0.04 2.97 2.74 1du9A3 ASN 27 H 0.01 0.31 -0.10 -0.55 8.53 8.20 1du9A3 ASN 27 HA 0.00 0.16 0.70 -0.75 4.76 4.87 1du9A3 ASN 27 HB2 0.00 -0.02 0.08 -0.04 2.88 2.90 1du9A3 ASN 27 HB3 0.00 0.01 0.03 -0.04 2.79 2.79 1du9A3 ASN 27 HD21 0.00 0.03 -0.28 -0.04 7.03 6.75 1du9A3 ASN 27 HD22 0.00 -0.02 -0.23 -0.04 7.74 7.45 1du9A3 VAL 28 H 0.00 0.26 0.12 -0.55 8.24 8.07 1du9A3 VAL 28 HA 0.00 0.52 0.78 -0.75 4.13 4.68 1du9A3 VAL 28 HB 0.00 -0.03 0.05 -0.04 2.12 2.10 1du9A3 VAL 28 HG13 0.00 0.05 0.11 -0.04 0.97 1.09 1du9A3 VAL 28 HG23 0.00 0.05 -0.22 -0.04 0.95 0.74