============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 19 0.900 -117.246 -77.415 -38.114 -99.200 -91.000 TYR 23 0.840 -120.080 -70.356 -36.505 -99.200 -91.000 HIS 31 0.900 -128.286 -57.901 -39.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x9u91 LYS 2 HA 0.01 0.25 0.27 -0.75 4.32 4.10 2x9u91 LYS 2 HB2 0.01 -0.00 0.07 -0.04 1.87 1.91 2x9u91 LYS 2 HB3 0.00 -0.19 0.15 -0.04 1.79 1.71 2x9u91 LYS 2 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 2x9u91 LYS 2 HG3 0.00 -0.04 -0.07 -0.04 1.46 1.31 2x9u91 LYS 2 HD2 0.02 -0.02 -0.14 -0.04 1.69 1.50 2x9u91 LYS 2 HD3 0.02 0.11 -0.04 -0.04 1.68 1.73 2x9u91 LYS 2 HE2 0.03 -0.03 -0.12 -0.04 2.99 2.83 2x9u91 LYS 2 HE3 0.04 -0.03 -0.15 -0.04 2.99 2.82 2x9u91 VAL 3 H -0.01 0.09 0.08 -0.55 8.24 7.85 2x9u91 VAL 3 HA -0.05 0.36 1.13 -0.75 4.13 4.82 2x9u91 VAL 3 HB -0.02 -0.07 0.16 -0.04 2.12 2.15 2x9u91 VAL 3 HG13 -0.04 0.06 -0.15 -0.04 0.97 0.79 2x9u91 VAL 3 HG23 -0.02 -0.02 -0.05 -0.04 0.95 0.83 2x9u91 ARG 4 H -0.04 0.33 0.14 -0.55 8.46 8.33 2x9u91 ARG 4 HA -0.02 0.19 0.75 -0.75 4.34 4.50 2x9u91 ARG 4 HB2 -0.02 -0.21 0.08 -0.04 1.90 1.71 2x9u91 ARG 4 HB3 -0.02 0.11 -0.27 -0.04 1.80 1.58 2x9u91 ARG 4 HG2 -0.03 0.07 -0.26 -0.04 1.67 1.40 2x9u91 ARG 4 HG3 -0.03 -0.12 -0.61 -0.04 1.67 0.88 2x9u91 ARG 4 HD2 -0.02 0.01 -0.11 -0.04 3.22 3.06 2x9u91 ARG 4 HD3 -0.02 -0.01 -0.08 -0.04 3.22 3.08 2x9u91 ALA 5 H -0.02 0.11 0.15 -0.55 8.40 8.09 2x9u91 ALA 5 HA -0.03 0.10 0.77 -0.75 4.34 4.43 2x9u91 ALA 5 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2x9u91 SER 6 H -0.02 0.07 -0.03 -0.55 8.46 7.93 2x9u91 SER 6 HA -0.02 0.22 0.91 -0.75 4.49 4.85 2x9u91 SER 6 HB2 -0.01 -0.02 -0.01 -0.04 3.95 3.87 2x9u91 SER 6 HB3 -0.01 -0.02 0.16 -0.04 3.93 4.01 2x9u91 VAL 7 H -0.02 0.25 -0.08 -0.55 8.24 7.84 2x9u91 VAL 7 HA -0.02 0.15 0.68 -0.75 4.13 4.18 2x9u91 VAL 7 HB -0.03 -0.02 -0.01 -0.04 2.12 2.02 2x9u91 VAL 7 HG13 -0.02 0.02 -0.31 -0.04 0.97 0.62 2x9u91 VAL 7 HG23 -0.05 0.00 -0.33 -0.04 0.95 0.54 2x9u91 LYS 8 H -0.03 0.25 0.08 -0.55 8.42 8.17 2x9u91 LYS 8 HA -0.02 0.17 0.75 -0.75 4.32 4.47 2x9u91 LYS 8 HB2 -0.03 0.03 -0.14 -0.04 1.87 1.70 2x9u91 LYS 8 HB3 -0.02 -0.03 0.07 -0.04 1.79 1.76 2x9u91 LYS 8 HG2 -0.02 0.11 -0.34 -0.04 1.46 1.18 2x9u91 LYS 8 HG3 -0.02 -0.00 -0.47 -0.04 1.46 0.92 2x9u91 LYS 8 HD2 -0.01 -0.03 -0.11 -0.04 1.69 1.49 2x9u91 LYS 8 HD3 -0.02 0.01 -0.09 -0.04 1.68 1.54 2x9u91 LYS 8 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.96 2x9u91 LYS 8 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2x9u91 ARG 9 H -0.02 0.13 0.08 -0.55 8.46 8.10 2x9u91 ARG 9 HA -0.03 0.05 0.50 -0.75 4.34 4.11 2x9u91 ARG 9 HB2 -0.02 -0.01 0.05 -0.04 1.90 1.88 2x9u91 ARG 9 HB3 -0.01 0.13 -0.06 -0.04 1.80 1.82 2x9u91 ARG 9 HG2 0.00 0.02 -0.17 -0.04 1.67 1.48 2x9u91 ARG 9 HG3 -0.01 -0.08 -0.03 -0.04 1.67 1.52 2x9u91 ARG 9 HD2 0.00 -0.03 0.00 -0.04 3.22 3.15 2x9u91 ARG 9 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 2x9u91 ILE 10 H -0.14 0.09 0.14 -0.55 8.25 7.78 2x9u91 ILE 10 HA -0.14 0.16 0.67 -0.75 4.18 4.12 2x9u91 ILE 10 HB -0.90 -0.13 0.19 -0.04 1.89 1.01 2x9u91 ILE 10 HG12 -0.18 -0.01 -0.07 -0.04 1.49 1.20 2x9u91 ILE 10 HG13 -0.19 0.11 -0.07 -0.04 1.21 1.02 2x9u91 ILE 10 HG23 -0.46 -0.01 -0.12 -0.04 0.93 0.30 2x9u91 ILE 10 HD13 -0.19 0.01 0.01 -0.04 0.88 0.67 2x9u91 CYS 11 H -0.15 0.01 0.12 -0.55 8.50 7.93 2x9u91 CYS 11 HA 0.01 0.27 0.75 -0.75 4.58 4.85 2x9u91 CYS 11 HB2 0.10 -0.03 0.18 -0.04 2.97 3.18 2x9u91 CYS 11 HB3 0.32 0.07 0.07 -0.04 2.97 3.39 2x9u91 ASP 12 H 0.03 0.13 0.16 -0.55 8.40 8.17 2x9u91 ASP 12 HA 0.01 0.17 0.39 -0.75 4.63 4.45 2x9u91 ASP 12 HB2 0.02 0.06 0.03 -0.04 2.71 2.77 2x9u91 ASP 12 HB3 0.02 0.04 0.13 -0.04 2.70 2.85 2x9u91 LYS 13 H 0.05 -0.02 -0.08 -0.55 8.42 7.81 2x9u91 LYS 13 HA 0.02 0.18 0.44 -0.75 4.32 4.20 2x9u91 LYS 13 HB2 0.05 -0.09 0.08 -0.04 1.87 1.86 2x9u91 LYS 13 HB3 0.03 -0.05 0.09 -0.04 1.79 1.83 2x9u91 LYS 13 HG2 0.02 0.08 0.03 -0.04 1.46 1.54 2x9u91 LYS 13 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 2x9u91 LYS 13 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 2x9u91 LYS 13 HD3 0.01 0.05 0.02 -0.04 1.68 1.72 2x9u91 LYS 13 HE2 0.02 -0.08 0.05 -0.04 2.99 2.94 2x9u91 LYS 13 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 2x9u91 CYS 14 H 0.05 0.11 -0.54 -0.55 8.50 7.58 2x9u91 CYS 14 HA 0.06 0.07 0.60 -0.75 4.58 4.56 2x9u91 CYS 14 HB2 0.01 0.24 0.09 -0.04 2.97 3.27 2x9u91 CYS 14 HB3 0.01 0.09 -0.02 -0.04 2.97 3.01 2x9u91 LYS 15 H 0.04 1.02 0.45 -0.55 8.42 9.38 2x9u91 LYS 15 HA 0.02 0.15 0.89 -0.75 4.32 4.62 2x9u91 LYS 15 HB2 0.02 0.08 -0.08 -0.04 1.87 1.85 2x9u91 LYS 15 HB3 0.02 -0.07 0.07 -0.04 1.79 1.77 2x9u91 LYS 15 HG2 0.02 -0.05 -0.32 -0.04 1.46 1.08 2x9u91 LYS 15 HG3 0.02 0.02 -0.01 -0.04 1.46 1.45 2x9u91 LYS 15 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 2x9u91 LYS 15 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.52 2x9u91 LYS 15 HE2 0.01 -0.03 -0.10 -0.04 2.99 2.83 2x9u91 LYS 15 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 2x9u91 VAL 16 H 0.02 0.17 0.11 -0.55 8.24 8.00 2x9u91 VAL 16 HA 0.04 0.29 1.12 -0.75 4.13 4.83 2x9u91 VAL 16 HB 0.02 -0.06 0.20 -0.04 2.12 2.24 2x9u91 VAL 16 HG13 0.03 0.04 -0.09 -0.04 0.97 0.91 2x9u91 VAL 16 HG23 0.01 0.00 -0.10 -0.04 0.95 0.83 2x9u91 ILE 17 H 0.07 0.19 0.06 -0.55 8.25 8.02 2x9u91 ILE 17 HA 0.04 0.11 0.63 -0.75 4.18 4.20 2x9u91 ILE 17 HB 0.05 -0.01 -0.03 -0.04 1.89 1.86 2x9u91 ILE 17 HG12 0.03 -0.03 -0.19 -0.04 1.49 1.25 2x9u91 ILE 17 HG13 -0.00 0.00 -0.06 -0.04 1.21 1.11 2x9u91 ILE 17 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 2x9u91 ILE 17 HD13 0.01 0.02 -0.06 -0.04 0.88 0.81 2x9u91 ARG 18 H 0.05 0.17 0.01 -0.55 8.46 8.15 2x9u91 ARG 18 HA 0.15 0.23 0.86 -0.75 4.34 4.82 2x9u91 ARG 18 HB2 0.06 0.07 -0.09 -0.04 1.90 1.90 2x9u91 ARG 18 HB3 0.05 -0.04 0.11 -0.04 1.80 1.88 2x9u91 ARG 18 HG2 0.06 -0.10 -0.20 -0.04 1.67 1.39 2x9u91 ARG 18 HG3 0.06 0.08 -0.28 -0.04 1.67 1.48 2x9u91 ARG 18 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 2x9u91 ARG 18 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.12 2x9u91 ARG 19 H 0.23 0.31 0.09 -0.55 8.46 8.53 2x9u91 ARG 19 HA 0.10 0.17 1.09 -0.75 4.34 4.95 2x9u91 ARG 19 HB2 0.18 0.00 0.04 -0.04 1.90 2.08 2x9u91 ARG 19 HB3 0.00 -0.02 -0.05 -0.04 1.80 1.69 2x9u91 ARG 19 HG2 -0.35 -0.02 0.02 -0.04 1.67 1.28 2x9u91 ARG 19 HG3 -0.33 0.04 -0.08 -0.04 1.67 1.26 2x9u91 ARG 19 HD2 -0.68 0.03 -0.05 -0.04 3.22 2.48 2x9u91 ARG 19 HD3 -0.25 0.01 -0.04 -0.04 3.22 2.89 2x9u91 HIS 20 H 0.12 0.16 0.16 -0.55 8.41 8.30 2x9u91 HIS 20 HA 0.03 0.03 0.34 -0.75 4.63 4.28 2x9u91 HIS 20 HB2 0.09 0.18 -0.12 -0.04 3.26 3.37 2x9u91 HIS 20 HB3 0.05 0.02 0.24 -0.04 3.20 3.47 2x9u91 HIS 20 HD2 0.02 0.02 0.02 -0.04 6.97 6.98 2x9u91 HIS 20 HE1 -0.03 0.01 -0.00 -0.04 7.75 7.68 2x9u91 GLY 21 H 0.08 0.08 -0.27 -0.55 8.43 7.77 2x9u91 GLY 21 HA2 0.05 -0.01 0.25 -0.51 4.01 3.79 2x9u91 GLY 21 HA3 0.06 0.11 0.46 -0.51 4.01 4.13 2x9u91 ARG 22 H 0.18 0.34 -0.74 -0.55 8.46 7.70 2x9u91 ARG 22 HA 0.02 0.14 0.80 -0.75 4.34 4.55 2x9u91 ARG 22 HB2 0.21 0.04 0.01 -0.04 1.90 2.12 2x9u91 ARG 22 HB3 -0.18 0.05 -0.01 -0.04 1.80 1.62 2x9u91 ARG 22 HG2 0.01 -0.01 -0.08 -0.04 1.67 1.55 2x9u91 ARG 22 HG3 0.10 0.08 -0.02 -0.04 1.67 1.79 2x9u91 ARG 22 HD2 -0.08 -0.03 -0.03 -0.04 3.22 3.04 2x9u91 ARG 22 HD3 -0.08 0.14 0.01 -0.04 3.22 3.26 2x9u91 VAL 23 H -0.04 0.16 0.18 -0.55 8.24 7.98 2x9u91 VAL 23 HA 0.08 0.11 0.78 -0.75 4.13 4.35 2x9u91 VAL 23 HB -0.03 -0.07 0.21 -0.04 2.12 2.19 2x9u91 VAL 23 HG13 0.01 0.03 -0.08 -0.04 0.97 0.89 2x9u91 VAL 23 HG23 0.01 0.00 0.02 -0.04 0.95 0.95 2x9u91 TYR 24 H 0.23 0.52 0.32 -0.55 8.29 8.81 2x9u91 TYR 24 HA 0.00 0.32 1.11 -0.75 4.56 5.24 2x9u91 TYR 24 HB2 0.01 -0.14 -0.02 -0.04 3.06 2.87 2x9u91 TYR 24 HB3 0.00 -0.03 0.10 -0.04 2.98 3.02 2x9u91 TYR 24 HD2 0.00 0.04 -0.10 -0.04 7.15 7.06 2x9u91 TYR 24 HE2 -0.01 0.08 -0.05 -0.04 6.85 6.83 2x9u91 VAL 25 H 0.16 0.45 0.32 -0.55 8.24 8.62 2x9u91 VAL 25 HA 0.07 0.24 0.99 -0.75 4.13 4.67 2x9u91 VAL 25 HB 0.04 -0.02 0.19 -0.04 2.12 2.29 2x9u91 VAL 25 HG13 0.03 -0.00 -0.16 -0.04 0.97 0.80 2x9u91 VAL 25 HG23 0.02 0.00 -0.36 -0.04 0.95 0.57 2x9u91 ILE 26 H 0.06 0.54 0.33 -0.55 8.25 8.63 2x9u91 ILE 26 HA 0.05 0.13 0.79 -0.75 4.18 4.39 2x9u91 ILE 26 HB 0.03 -0.02 0.10 -0.04 1.89 1.96 2x9u91 ILE 26 HG12 -0.01 -0.01 -0.02 -0.04 1.49 1.41 2x9u91 ILE 26 HG13 0.00 0.06 0.01 -0.04 1.21 1.24 2x9u91 ILE 26 HG23 0.01 0.00 -0.10 -0.04 0.93 0.81 2x9u91 ILE 26 HD13 0.03 -0.04 -0.21 -0.04 0.88 0.61 2x9u91 CYS 27 H 0.04 0.38 0.16 -0.55 8.50 8.53 2x9u91 CYS 27 HA 0.05 0.17 0.40 -0.75 4.58 4.44 2x9u91 CYS 27 HB2 0.10 0.10 -0.18 -0.04 2.97 2.95 2x9u91 CYS 27 HB3 0.11 0.14 -0.24 -0.04 2.97 2.93 2x9u91 GLU 28 H 0.03 0.09 0.01 -0.55 8.60 8.18 2x9u91 GLU 28 HA 0.00 0.09 0.38 -0.75 4.29 4.00 2x9u91 GLU 28 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 2x9u91 GLU 28 HB3 -0.01 -0.13 0.15 -0.04 1.99 1.96 2x9u91 GLU 28 HG2 -0.02 0.02 -0.12 -0.04 2.34 2.19 2x9u91 GLU 28 HG3 -0.00 0.03 0.03 -0.04 2.34 2.36 2x9u91 ASN 29 H -0.06 -0.01 -0.02 -0.55 8.53 7.89 2x9u91 ASN 29 HA -0.06 0.21 0.60 -0.75 4.76 4.75 2x9u91 ASN 29 HB2 -0.13 0.05 0.07 -0.04 2.88 2.82 2x9u91 ASN 29 HB3 -0.14 -0.03 0.07 -0.04 2.79 2.66 2x9u91 ASN 29 HD21 -0.71 0.06 -0.25 -0.04 7.03 6.08 2x9u91 ASN 29 HD22 -0.21 -0.06 -0.62 -0.04 7.74 6.82 2x9u91 PRO 30 HA 0.00 0.13 0.45 -0.51 4.44 4.52 2x9u91 PRO 30 HB2 -0.01 0.07 0.03 -0.04 2.28 2.33 2x9u91 PRO 30 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 2x9u91 PRO 30 HG2 -0.03 -0.10 0.16 -0.04 2.03 2.02 2x9u91 PRO 30 HG3 -0.02 0.08 0.12 -0.04 2.03 2.16 2x9u91 PRO 30 HD2 -0.05 0.03 0.26 -0.04 3.68 3.88 2x9u91 PRO 30 HD3 -0.03 0.25 0.26 -0.04 3.65 4.09 2x9u91 LYS 31 H -0.05 0.10 -0.03 -0.55 8.42 7.89 2x9u91 LYS 31 HA 0.02 0.09 0.31 -0.75 4.32 3.99 2x9u91 LYS 31 HB2 -0.07 -0.09 0.02 -0.04 1.87 1.69 2x9u91 LYS 31 HB3 0.05 0.06 -0.02 -0.04 1.79 1.85 2x9u91 LYS 31 HG2 0.01 0.05 0.05 -0.04 1.46 1.54 2x9u91 LYS 31 HG3 -0.00 -0.02 0.07 -0.04 1.46 1.46 2x9u91 LYS 31 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 2x9u91 LYS 31 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 2x9u91 LYS 31 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 2x9u91 LYS 31 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2x9u91 HIS 32 H 0.02 0.10 -0.86 -0.55 8.41 7.12 2x9u91 HIS 32 HA 0.01 0.15 0.62 -0.75 4.63 4.65 2x9u91 HIS 32 HB2 0.01 0.15 -0.03 -0.04 3.26 3.35 2x9u91 HIS 32 HB3 0.01 -0.06 0.04 -0.04 3.20 3.15 2x9u91 HIS 32 HD2 0.00 0.13 -0.33 -0.04 6.97 6.73 2x9u91 HIS 32 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.65 2x9u91 LYS 33 H 0.08 0.78 0.06 -0.55 8.42 8.78 2x9u91 LYS 33 HA 0.08 0.19 0.51 -0.75 4.32 4.34 2x9u91 LYS 33 HB2 0.05 0.12 0.19 -0.04 1.87 2.18 2x9u91 LYS 33 HB3 0.06 -0.05 -0.07 -0.04 1.79 1.69 2x9u91 LYS 33 HG2 0.07 -0.05 0.07 -0.04 1.46 1.51 2x9u91 LYS 33 HG3 0.06 0.02 0.18 -0.04 1.46 1.68 2x9u91 LYS 33 HD2 0.03 -0.05 0.05 -0.04 1.69 1.67 2x9u91 LYS 33 HD3 0.03 -0.01 0.10 -0.04 1.68 1.76 2x9u91 LYS 33 HE2 0.02 -0.07 0.02 -0.04 2.99 2.92 2x9u91 LYS 33 HE3 0.03 0.05 0.01 -0.04 2.99 3.04 2x9u91 GLN 34 H 0.08 0.23 0.39 -0.55 8.47 8.62 2x9u91 GLN 34 HA 0.00 0.35 0.94 -0.75 4.36 4.90 2x9u91 GLN 34 HB2 0.01 -0.11 0.02 -0.04 2.15 2.03 2x9u91 GLN 34 HB3 -0.03 -0.07 -0.08 -0.04 2.02 1.81 2x9u91 GLN 34 HG2 -0.00 0.11 -0.03 -0.04 2.40 2.43 2x9u91 GLN 34 HG3 0.02 0.18 -0.59 -0.04 2.39 1.96 2x9u91 GLN 34 HE21 -0.03 0.38 0.14 -0.04 6.97 7.41 2x9u91 GLN 34 HE22 -0.00 0.09 0.03 -0.04 7.69 7.77 2x9u91 ARG 35 H -0.08 0.68 0.22 -0.55 8.46 8.73 2x9u91 ARG 35 HA -0.51 0.17 0.93 -0.75 4.34 4.17 2x9u91 ARG 35 HB2 -0.22 -0.05 -0.13 -0.04 1.90 1.47 2x9u91 ARG 35 HB3 -0.16 -0.04 0.06 -0.04 1.80 1.62 2x9u91 ARG 35 HG2 -0.47 0.19 -0.14 -0.04 1.67 1.21 2x9u91 ARG 35 HG3 -1.47 -0.05 -0.04 -0.04 1.67 0.07 2x9u91 ARG 35 HD2 -0.08 -0.03 -0.06 -0.04 3.22 3.01 2x9u91 ARG 35 HD3 -0.05 -0.05 -0.07 -0.04 3.22 3.01 2x9u91 GLN 36 H -0.22 0.59 0.25 -0.55 8.47 8.53 2x9u91 GLN 36 HA -0.08 0.26 0.58 -0.75 4.36 4.37 2x9u91 GLN 36 HB2 -0.08 0.02 0.18 -0.04 2.15 2.24 2x9u91 GLN 36 HB3 -0.09 -0.15 0.21 -0.04 2.02 1.95 2x9u91 GLN 36 HG2 -0.04 -0.05 0.01 -0.04 2.40 2.27 2x9u91 GLN 36 HG3 -0.04 0.08 0.14 -0.04 2.39 2.52 2x9u91 GLN 36 HE21 -0.02 -0.07 0.10 -0.04 6.97 6.93 2x9u91 GLN 36 HE22 -0.02 0.40 0.19 -0.04 7.69 8.22 2x9u91 GLY 37 H -0.05 0.71 0.13 -0.55 8.43 8.67 2x9u91 GLY 37 HA2 -0.04 0.02 0.12 -0.51 4.01 3.60 2x9u91 GLY 37 HA3 -0.05 0.18 0.42 -0.51 4.01 4.05