============================================================================= 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 -60.943 76.000 192.291 -99.200 -91.000 TYR 23 0.840 -64.110 76.776 185.925 -99.200 -91.000 HIS 31 0.900 -73.592 73.131 174.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wh291 LYS 2 HA 0.02 0.38 0.30 -0.75 4.32 4.27 2wh291 LYS 2 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 2wh291 LYS 2 HB3 0.00 -0.35 0.20 -0.04 1.79 1.60 2wh291 LYS 2 HG2 0.02 0.01 0.03 -0.04 1.46 1.49 2wh291 LYS 2 HG3 0.01 -0.08 0.00 -0.04 1.46 1.35 2wh291 LYS 2 HD2 0.01 -0.09 -0.28 -0.04 1.69 1.29 2wh291 LYS 2 HD3 0.03 0.32 -0.01 -0.04 1.68 1.98 2wh291 LYS 2 HE2 0.03 -0.07 -0.06 -0.04 2.99 2.85 2wh291 LYS 2 HE3 0.05 -0.02 -0.09 -0.04 2.99 2.88 2wh291 VAL 3 H -0.01 0.11 0.10 -0.55 8.24 7.90 2wh291 VAL 3 HA -0.04 0.14 0.79 -0.75 4.13 4.26 2wh291 VAL 3 HB -0.01 -0.02 0.10 -0.04 2.12 2.15 2wh291 VAL 3 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.65 2wh291 VAL 3 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.74 2wh291 ARG 4 H -0.04 0.34 0.18 -0.55 8.46 8.39 2wh291 ARG 4 HA -0.02 0.11 0.38 -0.75 4.34 4.05 2wh291 ARG 4 HB2 -0.02 -0.28 0.17 -0.04 1.90 1.73 2wh291 ARG 4 HB3 -0.01 0.22 -0.02 -0.04 1.80 1.95 2wh291 ARG 4 HG2 -0.02 0.05 -0.35 -0.04 1.67 1.30 2wh291 ARG 4 HG3 -0.02 0.02 -0.47 -0.04 1.67 1.16 2wh291 ARG 4 HD2 -0.02 0.02 -0.07 -0.04 3.22 3.11 2wh291 ARG 4 HD3 -0.01 -0.09 -0.03 -0.04 3.22 3.05 2wh291 ALA 5 H -0.02 0.09 0.14 -0.55 8.40 8.07 2wh291 ALA 5 HA -0.02 0.11 0.64 -0.75 4.34 4.32 2wh291 ALA 5 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 2wh291 SER 6 H -0.02 0.08 0.04 -0.55 8.46 8.01 2wh291 SER 6 HA -0.01 0.18 0.85 -0.75 4.49 4.76 2wh291 SER 6 HB2 -0.01 0.04 -0.02 -0.04 3.95 3.92 2wh291 SER 6 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.86 2wh291 VAL 7 H -0.02 0.26 0.02 -0.55 8.24 7.95 2wh291 VAL 7 HA -0.02 0.14 0.69 -0.75 4.13 4.19 2wh291 VAL 7 HB -0.02 -0.05 0.01 -0.04 2.12 2.03 2wh291 VAL 7 HG13 -0.01 0.03 -0.27 -0.04 0.97 0.68 2wh291 VAL 7 HG23 -0.04 0.02 -0.31 -0.04 0.95 0.57 2wh291 LYS 8 H -0.02 0.20 -0.02 -0.55 8.42 8.02 2wh291 LYS 8 HA -0.01 0.19 0.79 -0.75 4.32 4.53 2wh291 LYS 8 HB2 -0.03 0.07 -0.03 -0.04 1.87 1.84 2wh291 LYS 8 HB3 -0.02 -0.17 0.17 -0.04 1.79 1.73 2wh291 LYS 8 HG2 -0.01 0.01 -0.10 -0.04 1.46 1.32 2wh291 LYS 8 HG3 -0.02 -0.08 -0.71 -0.04 1.46 0.62 2wh291 LYS 8 HD2 -0.01 -0.03 -0.13 -0.04 1.69 1.47 2wh291 LYS 8 HD3 -0.02 0.04 -0.09 -0.04 1.68 1.57 2wh291 LYS 8 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.94 2wh291 LYS 8 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 2wh291 ARG 9 H -0.03 0.13 0.12 -0.55 8.46 8.13 2wh291 ARG 9 HA -0.04 0.19 0.80 -0.75 4.34 4.53 2wh291 ARG 9 HB2 -0.02 0.00 0.07 -0.04 1.90 1.91 2wh291 ARG 9 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.73 2wh291 ARG 9 HG2 -0.00 0.09 -0.16 -0.04 1.67 1.55 2wh291 ARG 9 HG3 -0.01 -0.05 -0.22 -0.04 1.67 1.36 2wh291 ARG 9 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 2wh291 ARG 9 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.13 2wh291 ILE 10 H -0.11 0.04 0.12 -0.55 8.25 7.74 2wh291 ILE 10 HA -0.13 0.22 0.82 -0.75 4.18 4.33 2wh291 ILE 10 HB -1.09 -0.04 -0.05 -0.04 1.89 0.67 2wh291 ILE 10 HG12 -0.17 0.08 -0.36 -0.04 1.49 1.00 2wh291 ILE 10 HG13 -0.21 -0.04 -0.38 -0.04 1.21 0.54 2wh291 ILE 10 HG23 -0.26 0.00 0.07 -0.04 0.93 0.71 2wh291 ILE 10 HD13 -0.25 0.01 -0.08 -0.04 0.88 0.52 2wh291 CYS 11 H -0.04 0.04 0.04 -0.55 8.50 8.00 2wh291 CYS 11 HA 0.04 0.29 0.82 -0.75 4.58 4.97 2wh291 CYS 11 HB2 0.08 0.11 -0.22 -0.04 2.97 2.90 2wh291 CYS 11 HB3 0.07 -0.54 0.31 -0.04 2.97 2.77 2wh291 ASP 12 H 0.04 0.06 0.24 -0.55 8.40 8.19 2wh291 ASP 12 HA 0.01 0.20 0.68 -0.75 4.63 4.76 2wh291 ASP 12 HB2 0.01 0.03 0.11 -0.04 2.71 2.82 2wh291 ASP 12 HB3 0.01 0.06 0.03 -0.04 2.70 2.76 2wh291 LYS 13 H 0.04 -0.21 0.12 -0.55 8.42 7.82 2wh291 LYS 13 HA 0.02 0.24 0.85 -0.75 4.32 4.68 2wh291 LYS 13 HB2 0.04 -0.06 0.26 -0.04 1.87 2.07 2wh291 LYS 13 HB3 0.03 0.00 0.15 -0.04 1.79 1.93 2wh291 LYS 13 HG2 0.01 0.12 -0.05 -0.04 1.46 1.51 2wh291 LYS 13 HG3 0.02 -0.08 -0.16 -0.04 1.46 1.20 2wh291 LYS 13 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 2wh291 LYS 13 HD3 0.01 -0.02 0.05 -0.04 1.68 1.68 2wh291 LYS 13 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2wh291 LYS 13 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 2wh291 CYS 14 H 0.02 0.31 -0.18 -0.55 8.50 8.11 2wh291 CYS 14 HA 0.04 0.35 0.74 -0.75 4.58 4.96 2wh291 CYS 14 HB2 0.03 0.16 -0.11 -0.04 2.97 3.01 2wh291 CYS 14 HB3 0.08 0.06 -0.00 -0.04 2.97 3.07 2wh291 LYS 15 H 0.02 0.46 0.28 -0.55 8.42 8.63 2wh291 LYS 15 HA 0.01 0.13 0.71 -0.75 4.32 4.42 2wh291 LYS 15 HB2 0.01 -0.02 0.11 -0.04 1.87 1.92 2wh291 LYS 15 HB3 0.01 0.01 -0.01 -0.04 1.79 1.75 2wh291 LYS 15 HG2 0.01 0.04 -0.03 -0.04 1.46 1.44 2wh291 LYS 15 HG3 0.01 -0.05 -0.04 -0.04 1.46 1.34 2wh291 LYS 15 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.62 2wh291 LYS 15 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 2wh291 LYS 15 HE2 0.00 0.02 -0.03 -0.04 2.99 2.93 2wh291 LYS 15 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.89 2wh291 VAL 16 H 0.01 0.15 0.06 -0.55 8.24 7.91 2wh291 VAL 16 HA 0.03 0.29 0.71 -0.75 4.13 4.40 2wh291 VAL 16 HB 0.01 -0.06 0.19 -0.04 2.12 2.23 2wh291 VAL 16 HG13 0.01 0.03 -0.02 -0.04 0.97 0.95 2wh291 VAL 16 HG23 0.01 -0.00 -0.02 -0.04 0.95 0.89 2wh291 ILE 17 H 0.03 0.17 -0.42 -0.55 8.25 7.48 2wh291 ILE 17 HA 0.01 -0.01 0.36 -0.75 4.18 3.79 2wh291 ILE 17 HB 0.01 0.00 -0.05 -0.04 1.89 1.82 2wh291 ILE 17 HG12 -0.01 -0.06 -0.07 -0.04 1.49 1.31 2wh291 ILE 17 HG13 -0.04 0.01 -0.05 -0.04 1.21 1.09 2wh291 ILE 17 HG23 -0.05 -0.03 -0.29 -0.04 0.93 0.52 2wh291 ILE 17 HD13 -0.03 0.00 -0.03 -0.04 0.88 0.78 2wh291 ARG 18 H 0.00 0.13 0.08 -0.55 8.46 8.12 2wh291 ARG 18 HA 0.09 0.23 0.95 -0.75 4.34 4.86 2wh291 ARG 18 HB2 0.03 0.11 -0.06 -0.04 1.90 1.94 2wh291 ARG 18 HB3 0.02 -0.06 0.17 -0.04 1.80 1.89 2wh291 ARG 18 HG2 0.04 -0.14 -0.26 -0.04 1.67 1.27 2wh291 ARG 18 HG3 0.05 0.08 -0.32 -0.04 1.67 1.44 2wh291 ARG 18 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 2wh291 ARG 18 HD3 0.03 -0.05 -0.07 -0.04 3.22 3.09 2wh291 ARG 19 H 0.12 0.40 0.09 -0.55 8.46 8.52 2wh291 ARG 19 HA -0.08 0.11 1.06 -0.75 4.34 4.68 2wh291 ARG 19 HB2 -0.45 0.00 0.02 -0.04 1.90 1.43 2wh291 ARG 19 HB3 -0.22 -0.03 -0.11 -0.04 1.80 1.40 2wh291 ARG 19 HG2 -0.50 0.01 0.05 -0.04 1.67 1.19 2wh291 ARG 19 HG3 -0.49 0.03 0.01 -0.04 1.67 1.19 2wh291 ARG 19 HD2 -0.78 0.03 -0.03 -0.04 3.22 2.39 2wh291 ARG 19 HD3 -0.47 -0.00 -0.04 -0.04 3.22 2.66 2wh291 HIS 20 H 0.05 0.15 0.15 -0.55 8.41 8.22 2wh291 HIS 20 HA 0.04 0.04 0.34 -0.75 4.63 4.29 2wh291 HIS 20 HB2 0.14 0.33 0.36 -0.04 3.26 4.05 2wh291 HIS 20 HB3 0.07 0.01 0.26 -0.04 3.20 3.49 2wh291 HIS 20 HD2 0.01 -0.01 0.04 -0.04 6.97 6.97 2wh291 HIS 20 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.67 2wh291 GLY 21 H 0.10 0.10 -0.09 -0.55 8.43 7.99 2wh291 GLY 21 HA2 0.06 0.01 0.28 -0.51 4.01 3.84 2wh291 GLY 21 HA3 0.06 0.10 0.41 -0.51 4.01 4.07 2wh291 ARG 22 H 0.17 0.09 -1.50 -0.55 8.46 6.67 2wh291 ARG 22 HA 0.01 0.12 0.66 -0.75 4.34 4.38 2wh291 ARG 22 HB2 0.30 0.14 0.07 -0.04 1.90 2.37 2wh291 ARG 22 HB3 -0.20 -0.03 -0.05 -0.04 1.80 1.48 2wh291 ARG 22 HG2 -0.01 0.03 0.02 -0.04 1.67 1.66 2wh291 ARG 22 HG3 0.09 0.16 0.01 -0.04 1.67 1.89 2wh291 ARG 22 HD2 0.24 0.00 0.06 -0.04 3.22 3.48 2wh291 ARG 22 HD3 -0.06 -0.03 0.01 -0.04 3.22 3.10 2wh291 VAL 23 H -0.02 0.18 0.13 -0.55 8.24 7.98 2wh291 VAL 23 HA 0.08 0.08 0.69 -0.75 4.13 4.23 2wh291 VAL 23 HB -0.02 -0.02 0.18 -0.04 2.12 2.23 2wh291 VAL 23 HG13 0.02 0.04 -0.10 -0.04 0.97 0.89 2wh291 VAL 23 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 2wh291 TYR 24 H 0.29 0.22 0.25 -0.55 8.29 8.49 2wh291 TYR 24 HA 0.00 0.14 0.77 -0.75 4.56 4.72 2wh291 TYR 24 HB2 -0.02 -0.10 0.01 -0.04 3.06 2.91 2wh291 TYR 24 HB3 -0.00 -0.00 0.13 -0.04 2.98 3.07 2wh291 TYR 24 HD2 -0.01 0.09 -0.03 -0.04 7.15 7.17 2wh291 TYR 24 HE2 0.02 0.10 0.02 -0.04 6.85 6.95 2wh291 VAL 25 H 0.16 0.62 0.29 -0.55 8.24 8.76 2wh291 VAL 25 HA 0.06 0.16 0.83 -0.75 4.13 4.43 2wh291 VAL 25 HB 0.04 -0.05 0.11 -0.04 2.12 2.17 2wh291 VAL 25 HG13 0.03 0.01 -0.18 -0.04 0.97 0.79 2wh291 VAL 25 HG23 0.02 0.04 -0.25 -0.04 0.95 0.72 2wh291 ILE 26 H 0.04 0.39 0.26 -0.55 8.25 8.39 2wh291 ILE 26 HA 0.05 0.23 1.07 -0.75 4.18 4.77 2wh291 ILE 26 HB 0.01 -0.07 -0.04 -0.04 1.89 1.76 2wh291 ILE 26 HG12 0.03 0.05 -0.22 -0.04 1.49 1.30 2wh291 ILE 26 HG13 0.02 -0.04 0.05 -0.04 1.21 1.20 2wh291 ILE 26 HG23 0.01 0.04 0.02 -0.04 0.93 0.96 2wh291 ILE 26 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.75 2wh291 CYS 27 H 0.05 0.29 0.10 -0.55 8.50 8.39 2wh291 CYS 27 HA 0.05 0.15 0.74 -0.75 4.58 4.76 2wh291 CYS 27 HB2 0.16 0.02 -0.04 -0.04 2.97 3.06 2wh291 CYS 27 HB3 0.13 0.06 -0.06 -0.04 2.97 3.05 2wh291 GLU 28 H 0.02 0.20 0.18 -0.55 8.60 8.45 2wh291 GLU 28 HA -0.01 0.10 0.46 -0.75 4.29 4.08 2wh291 GLU 28 HB2 -0.00 -0.01 0.17 -0.04 2.09 2.21 2wh291 GLU 28 HB3 -0.03 -0.04 0.14 -0.04 1.99 2.03 2wh291 GLU 28 HG2 -0.01 0.02 0.06 -0.04 2.34 2.36 2wh291 GLU 28 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.32 2wh291 ASN 29 H -0.10 0.04 0.03 -0.55 8.53 7.95 2wh291 ASN 29 HA -0.07 0.25 0.73 -0.75 4.76 4.91 2wh291 ASN 29 HB2 -0.15 0.01 0.07 -0.04 2.88 2.77 2wh291 ASN 29 HB3 -0.14 0.03 0.08 -0.04 2.79 2.72 2wh291 ASN 29 HD21 -1.11 0.07 -0.02 -0.04 7.03 5.92 2wh291 ASN 29 HD22 -0.29 0.05 0.01 -0.04 7.74 7.47 2wh291 PRO 30 HA 0.00 0.08 0.39 -0.51 4.44 4.41 2wh291 PRO 30 HB2 -0.00 0.06 0.05 -0.04 2.28 2.35 2wh291 PRO 30 HB3 -0.00 0.06 0.15 -0.04 2.02 2.18 2wh291 PRO 30 HG2 -0.03 0.00 0.06 -0.04 2.03 2.02 2wh291 PRO 30 HG3 -0.02 0.06 0.10 -0.04 2.03 2.13 2wh291 PRO 30 HD2 -0.05 0.04 0.28 -0.04 3.68 3.90 2wh291 PRO 30 HD3 -0.03 0.26 0.28 -0.04 3.65 4.12 2wh291 LYS 31 H -0.09 0.02 -0.49 -0.55 8.42 7.30 2wh291 LYS 31 HA 0.02 0.12 0.40 -0.75 4.32 4.11 2wh291 LYS 31 HB2 -0.11 -0.08 0.02 -0.04 1.87 1.65 2wh291 LYS 31 HB3 0.07 0.06 -0.02 -0.04 1.79 1.86 2wh291 LYS 31 HG2 0.01 0.06 0.04 -0.04 1.46 1.53 2wh291 LYS 31 HG3 -0.02 -0.05 0.01 -0.04 1.46 1.35 2wh291 LYS 31 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.61 2wh291 LYS 31 HD3 0.04 0.04 0.01 -0.04 1.68 1.72 2wh291 LYS 31 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2wh291 LYS 31 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.92 2wh291 HIS 32 H 0.01 0.44 -0.33 -0.55 8.41 7.98 2wh291 HIS 32 HA 0.01 0.23 0.69 -0.75 4.63 4.81 2wh291 HIS 32 HB2 0.01 0.02 -0.01 -0.04 3.26 3.24 2wh291 HIS 32 HB3 0.01 -0.04 0.02 -0.04 3.20 3.14 2wh291 HIS 32 HD2 0.01 0.14 -0.52 -0.04 6.97 6.56 2wh291 HIS 32 HE1 0.00 0.02 -0.07 -0.04 7.75 7.66 2wh291 LYS 33 H 0.07 0.28 -0.25 -0.55 8.42 7.97 2wh291 LYS 33 HA 0.08 0.11 0.54 -0.75 4.32 4.29 2wh291 LYS 33 HB2 0.05 0.21 0.25 -0.04 1.87 2.33 2wh291 LYS 33 HB3 0.06 -0.02 0.08 -0.04 1.79 1.88 2wh291 LYS 33 HG2 0.06 0.02 0.09 -0.04 1.46 1.58 2wh291 LYS 33 HG3 0.04 -0.09 0.09 -0.04 1.46 1.46 2wh291 LYS 33 HD2 0.03 0.00 0.08 -0.04 1.69 1.76 2wh291 LYS 33 HD3 0.05 0.00 0.02 -0.04 1.68 1.71 2wh291 LYS 33 HE2 0.02 -0.01 0.03 -0.04 2.99 2.98 2wh291 LYS 33 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 2wh291 GLN 34 H 0.07 0.39 0.51 -0.55 8.47 8.89 2wh291 GLN 34 HA 0.02 0.42 1.09 -0.75 4.36 5.13 2wh291 GLN 34 HB2 0.02 -0.07 0.15 -0.04 2.15 2.21 2wh291 GLN 34 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.96 2wh291 GLN 34 HG2 -0.00 0.10 -0.03 -0.04 2.40 2.42 2wh291 GLN 34 HG3 0.01 0.06 -0.16 -0.04 2.39 2.26 2wh291 GLN 34 HE21 -0.03 0.08 0.01 -0.04 6.97 6.98 2wh291 GLN 34 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 2wh291 ARG 35 H -0.05 0.77 0.46 -0.55 8.46 9.09 2wh291 ARG 35 HA -0.28 0.09 0.74 -0.75 4.34 4.14 2wh291 ARG 35 HB2 -0.16 0.01 -0.15 -0.04 1.90 1.56 2wh291 ARG 35 HB3 -0.15 -0.05 -0.07 -0.04 1.80 1.49 2wh291 ARG 35 HG2 -0.45 -0.27 0.09 -0.04 1.67 1.00 2wh291 ARG 35 HG3 -1.45 0.01 0.01 -0.04 1.67 0.20 2wh291 ARG 35 HD2 -0.32 -0.01 -0.04 -0.04 3.22 2.80 2wh291 ARG 35 HD3 -0.14 -0.01 -0.08 -0.04 3.22 2.96 2wh291 GLN 36 H -0.28 0.11 0.08 -0.55 8.47 7.84 2wh291 GLN 36 HA -0.07 0.34 1.18 -0.75 4.36 5.06 2wh291 GLN 36 HB2 -0.07 0.15 -0.04 -0.04 2.15 2.15 2wh291 GLN 36 HB3 -0.09 -0.19 0.21 -0.04 2.02 1.91 2wh291 GLN 36 HG2 -0.04 -0.10 -0.07 -0.04 2.40 2.15 2wh291 GLN 36 HG3 -0.04 0.23 0.16 -0.04 2.39 2.69 2wh291 GLN 36 HE21 -0.01 -0.11 0.10 -0.04 6.97 6.90 2wh291 GLN 36 HE22 -0.02 0.58 0.22 -0.04 7.69 8.42 2wh291 GLY 37 H -0.05 0.56 0.09 -0.55 8.43 8.49 2wh291 GLY 37 HA2 -0.04 0.10 0.21 -0.51 4.01 3.77 2wh291 GLY 37 HA3 -0.05 0.08 0.20 -0.51 4.01 3.74