============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 23 1.040 10.828 0.318 -4.681 -99.200 -91.000 TRP6 23 1.020 12.819 -0.509 -3.721 -99.200 -91.000 HIS 30 0.900 9.151 -2.856 2.899 -99.200 -91.000 TYR 31 0.840 3.472 -9.297 -0.552 -99.200 -91.000 TYR 42 0.840 3.029 -5.612 10.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w9vA29 ALA 1 HA 0.00 -0.02 0.23 -0.75 4.34 3.80 2w9vA29 ALA 1 HB3 0.00 -0.04 0.06 -0.04 1.41 1.39 2w9vA29 MET 2 H 0.00 0.02 0.07 -0.55 8.47 8.02 2w9vA29 MET 2 HA 0.00 -0.10 0.38 -0.75 4.52 4.06 2w9vA29 MET 2 HB2 0.00 0.31 -0.13 -0.04 2.15 2.29 2w9vA29 MET 2 HB3 0.00 -0.08 0.14 -0.04 2.03 2.05 2w9vA29 MET 2 HG2 0.00 -0.07 0.04 -0.04 2.63 2.56 2w9vA29 MET 2 HG3 0.00 -0.02 -0.02 -0.04 2.56 2.48 2w9vA29 MET 2 HE3 0.00 -0.02 -0.00 -0.04 2.10 2.04 2w9vA29 ASP 3 H 0.00 0.01 0.14 -0.55 8.40 8.01 2w9vA29 ASP 3 HA 0.00 0.16 0.49 -0.75 4.63 4.53 2w9vA29 ASP 3 HB2 0.00 -0.02 0.11 -0.04 2.71 2.76 2w9vA29 ASP 3 HB3 0.00 -0.12 0.20 -0.04 2.70 2.75 2w9vA29 CYS 4 H 0.00 0.08 0.12 -0.55 8.50 8.16 2w9vA29 CYS 4 HA 0.01 0.34 0.69 -0.75 4.58 4.87 2w9vA29 CYS 4 HB2 0.00 -0.09 0.09 -0.04 2.97 2.93 2w9vA29 CYS 4 HB3 0.01 0.14 0.14 -0.04 2.97 3.22 2w9vA29 THR 5 H 0.01 -0.05 -0.32 -0.55 8.28 7.37 2w9vA29 THR 5 HA 0.01 -0.03 0.26 -0.75 4.39 3.87 2w9vA29 THR 5 HB 0.01 -0.03 -0.00 -0.04 4.32 4.25 2w9vA29 THR 5 HG23 0.01 0.01 -0.10 -0.04 1.22 1.09 2w9vA29 THR 6 H 0.01 -0.03 -0.05 -0.55 8.28 7.65 2w9vA29 THR 6 HA 0.01 0.22 0.48 -0.75 4.39 4.34 2w9vA29 THR 6 HB 0.00 0.03 -0.04 -0.04 4.32 4.27 2w9vA29 THR 6 HG23 0.00 0.05 -0.04 -0.04 1.22 1.19 2w9vA29 GLY 7 H 0.01 0.27 0.14 -0.55 8.43 8.30 2w9vA29 GLY 7 HA2 0.01 0.12 0.55 -0.51 4.01 4.18 2w9vA29 GLY 7 HA3 0.00 0.01 0.23 -0.51 4.01 3.75 2w9vA29 PRO 8 HA 0.02 0.12 0.57 -0.51 4.44 4.64 2w9vA29 PRO 8 HB2 0.03 0.07 0.03 -0.04 2.28 2.38 2w9vA29 PRO 8 HB3 0.01 0.01 0.12 -0.04 2.02 2.11 2w9vA29 PRO 8 HG2 0.02 0.15 0.16 -0.04 2.03 2.31 2w9vA29 PRO 8 HG3 -0.01 0.00 0.10 -0.04 2.03 2.08 2w9vA29 PRO 8 HD2 0.01 0.15 0.10 -0.04 3.68 3.89 2w9vA29 PRO 8 HD3 -0.00 0.09 0.16 -0.04 3.65 3.85 2w9vA29 CYS 9 H 0.03 0.26 0.02 -0.55 8.50 8.26 2w9vA29 CYS 9 HA 0.04 0.21 0.75 -0.75 4.58 4.83 2w9vA29 CYS 9 HB2 0.04 -0.02 0.09 -0.04 2.97 3.04 2w9vA29 CYS 9 HB3 0.04 -0.05 0.30 -0.04 2.97 3.22 2w9vA29 CYS 10 H 0.03 0.45 -0.56 -0.55 8.50 7.87 2w9vA29 CYS 10 HA 0.02 -0.01 0.86 -0.75 4.58 4.69 2w9vA29 CYS 10 HB2 0.01 -0.07 -0.11 -0.04 2.97 2.76 2w9vA29 CYS 10 HB3 0.01 0.25 -0.08 -0.04 2.97 3.12 2w9vA29 ARG 11 H 0.02 0.83 0.11 -0.55 8.46 8.86 2w9vA29 ARG 11 HA 0.02 0.18 0.90 -0.75 4.34 4.68 2w9vA29 ARG 11 HB2 0.01 0.29 0.10 -0.04 1.90 2.26 2w9vA29 ARG 11 HB3 0.01 -0.08 0.20 -0.04 1.80 1.89 2w9vA29 ARG 11 HG2 0.02 0.04 -0.07 -0.04 1.67 1.62 2w9vA29 ARG 11 HG3 0.02 0.01 -0.02 -0.04 1.67 1.64 2w9vA29 ARG 11 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 2w9vA29 ARG 11 HD3 0.02 0.00 0.02 -0.04 3.22 3.22 2w9vA29 GLN 12 H 0.01 0.33 -0.17 -0.55 8.47 8.09 2w9vA29 GLN 12 HA 0.01 0.01 0.37 -0.75 4.36 4.00 2w9vA29 GLN 12 HB2 0.01 -0.03 -0.34 -0.04 2.15 1.75 2w9vA29 GLN 12 HB3 0.01 0.03 0.26 -0.04 2.02 2.28 2w9vA29 GLN 12 HG2 0.01 -0.02 0.04 -0.04 2.40 2.38 2w9vA29 GLN 12 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.34 2w9vA29 GLN 12 HE21 0.01 -0.01 0.04 -0.04 6.97 6.96 2w9vA29 GLN 12 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 2w9vA29 CYS 13 H 0.01 0.69 0.27 -0.55 8.50 8.92 2w9vA29 CYS 13 HA 0.01 0.34 0.68 -0.75 4.58 4.86 2w9vA29 CYS 13 HB2 0.01 -0.03 -0.15 -0.04 2.97 2.76 2w9vA29 CYS 13 HB3 0.01 -0.01 0.07 -0.04 2.97 3.00 2w9vA29 LYS 14 H 0.01 0.10 -0.23 -0.55 8.42 7.74 2w9vA29 LYS 14 HA 0.01 0.11 0.63 -0.75 4.32 4.31 2w9vA29 LYS 14 HB2 0.01 0.01 0.02 -0.04 1.87 1.86 2w9vA29 LYS 14 HB3 0.01 0.07 -0.06 -0.04 1.79 1.76 2w9vA29 LYS 14 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.37 2w9vA29 LYS 14 HG3 0.01 0.20 0.14 -0.04 1.46 1.77 2w9vA29 LYS 14 HD2 0.01 0.09 -0.40 -0.04 1.69 1.35 2w9vA29 LYS 14 HD3 0.01 -0.02 -0.13 -0.04 1.68 1.49 2w9vA29 LYS 14 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 2w9vA29 LYS 14 HE3 0.00 0.03 -0.02 -0.04 2.99 2.97 2w9vA29 LEU 15 H 0.01 0.14 0.02 -0.55 8.37 8.00 2w9vA29 LEU 15 HA 0.02 0.02 0.38 -0.75 4.35 4.01 2w9vA29 LEU 15 HB2 0.01 -0.04 0.04 -0.04 1.64 1.61 2w9vA29 LEU 15 HB3 0.01 0.09 -0.09 -0.04 1.64 1.62 2w9vA29 LEU 15 HG 0.02 -0.01 -0.23 -0.04 1.64 1.38 2w9vA29 LEU 15 HD13 0.01 -0.03 -0.34 -0.04 0.93 0.53 2w9vA29 LEU 15 HD23 0.02 0.04 -0.48 -0.04 0.89 0.43 2w9vA29 LYS 16 H 0.02 0.28 0.20 -0.55 8.42 8.37 2w9vA29 LYS 16 HA 0.02 0.03 0.28 -0.75 4.32 3.91 2w9vA29 LYS 16 HB2 0.03 0.09 -0.34 -0.04 1.87 1.61 2w9vA29 LYS 16 HB3 0.04 0.08 -0.11 -0.04 1.79 1.76 2w9vA29 LYS 16 HG2 0.04 0.01 -0.02 -0.04 1.46 1.45 2w9vA29 LYS 16 HG3 0.03 -0.05 -0.15 -0.04 1.46 1.24 2w9vA29 LYS 16 HD2 0.03 -0.03 -0.34 -0.04 1.69 1.31 2w9vA29 LYS 16 HD3 0.04 -0.00 -0.00 -0.04 1.68 1.67 2w9vA29 LYS 16 HE2 0.03 -0.08 -0.02 -0.04 2.99 2.88 2w9vA29 LYS 16 HE3 0.03 0.08 0.09 -0.04 2.99 3.15 2w9vA29 PRO 17 HA 0.01 0.04 0.44 -0.51 4.44 4.42 2w9vA29 PRO 17 HB2 0.01 0.13 -0.03 -0.04 2.28 2.35 2w9vA29 PRO 17 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 2w9vA29 PRO 17 HG2 0.03 0.03 0.06 -0.04 2.03 2.11 2w9vA29 PRO 17 HG3 0.02 0.01 0.06 -0.04 2.03 2.08 2w9vA29 PRO 17 HD2 0.03 0.07 0.18 -0.04 3.68 3.91 2w9vA29 PRO 17 HD3 0.02 0.13 0.15 -0.04 3.65 3.91 2w9vA29 ALA 18 H 0.01 0.12 0.11 -0.55 8.40 8.08 2w9vA29 ALA 18 HA 0.03 -0.21 0.07 -0.75 4.34 3.48 2w9vA29 ALA 18 HB3 -0.00 0.03 -0.18 -0.04 1.41 1.22 2w9vA29 GLY 19 H 0.03 0.61 0.08 -0.55 8.43 8.60 2w9vA29 GLY 19 HA2 -0.11 0.03 0.36 -0.51 4.01 3.78 2w9vA29 GLY 19 HA3 -0.04 0.05 0.29 -0.51 4.01 3.80 2w9vA29 THR 20 H 0.11 0.08 -0.45 -0.55 8.28 7.48 2w9vA29 THR 20 HA 0.23 0.10 0.94 -0.75 4.39 4.91 2w9vA29 THR 20 HB 0.08 0.09 0.11 -0.04 4.32 4.57 2w9vA29 THR 20 HG23 0.07 0.00 -0.04 -0.04 1.22 1.21 2w9vA29 THR 21 H 0.26 0.15 0.07 -0.55 8.28 8.21 2w9vA29 THR 21 HA 0.04 0.26 0.04 -0.75 4.39 3.97 2w9vA29 THR 21 HB -0.50 0.00 -0.08 -0.04 4.32 3.70 2w9vA29 THR 21 HG23 -0.06 0.01 -0.05 -0.04 1.22 1.08 2w9vA29 CYS 22 H 0.09 0.00 0.13 -0.55 8.50 8.17 2w9vA29 CYS 22 HA 0.08 0.30 0.86 -0.75 4.58 5.07 2w9vA29 CYS 22 HB2 0.08 -0.05 0.14 -0.04 2.97 3.09 2w9vA29 CYS 22 HB3 0.07 -0.03 -0.01 -0.04 2.97 2.97 2w9vA29 TRP 23 H 0.19 -0.03 0.06 -0.55 7.97 7.64 2w9vA29 TRP 23 HA -0.02 0.24 0.92 -0.75 4.62 5.01 2w9vA29 TRP 23 HB2 -0.05 0.02 -0.06 -0.04 3.23 3.11 2w9vA29 TRP 23 HB3 -0.05 -0.03 0.18 -0.04 3.23 3.29 2w9vA29 TRP 23 HD1 -0.02 0.04 0.05 -0.04 7.22 7.25 2w9vA29 TRP 23 HE1 -0.01 -0.02 -0.01 -0.04 10.20 10.12 2w9vA29 TRP 23 HE3 -0.01 0.00 0.04 -0.04 7.59 7.58 2w9vA29 TRP 23 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.36 2w9vA29 TRP 23 HZ3 0.01 -0.02 -0.03 -0.04 7.13 7.06 2w9vA29 TRP 23 HH2 -0.00 -0.02 -0.03 -0.04 7.19 7.09 2w9vA29 ARG 24 H -0.11 0.21 -0.09 -0.55 8.46 7.92 2w9vA29 ARG 24 HA -0.23 -0.02 0.43 -0.75 4.34 3.76 2w9vA29 ARG 24 HB2 -0.17 0.02 -0.03 -0.04 1.90 1.68 2w9vA29 ARG 24 HB3 -0.11 0.00 0.04 -0.04 1.80 1.69 2w9vA29 ARG 24 HG2 -0.07 0.06 0.02 -0.04 1.67 1.63 2w9vA29 ARG 24 HG3 -0.21 -0.01 0.08 -0.04 1.67 1.50 2w9vA29 ARG 24 HD2 -0.11 -0.01 -0.07 -0.04 3.22 2.99 2w9vA29 ARG 24 HD3 -0.05 0.03 -0.02 -0.04 3.22 3.13 2w9vA29 THR 25 H -0.31 0.21 0.24 -0.55 8.28 7.87 2w9vA29 THR 25 HA -0.40 0.08 0.43 -0.75 4.39 3.75 2w9vA29 THR 25 HB -1.47 0.23 -0.01 -0.04 4.32 3.02 2w9vA29 THR 25 HG23 -0.82 0.04 -0.04 -0.04 1.22 0.35 2w9vA29 SER 26 H -0.19 0.21 0.07 -0.55 8.46 8.00 2w9vA29 SER 26 HA -0.09 0.16 0.64 -0.75 4.49 4.44 2w9vA29 SER 26 HB2 -0.06 0.02 0.21 -0.04 3.95 4.08 2w9vA29 SER 26 HB3 -0.05 0.04 0.16 -0.04 3.93 4.03 2w9vA29 VAL 27 H -0.11 0.26 -0.50 -0.55 8.24 7.34 2w9vA29 VAL 27 HA -0.01 0.15 0.65 -0.75 4.13 4.17 2w9vA29 VAL 27 HB 0.06 -0.00 -0.05 -0.04 2.12 2.09 2w9vA29 VAL 27 HG13 0.07 -0.00 -0.03 -0.04 0.97 0.97 2w9vA29 VAL 27 HG23 0.01 0.01 -0.29 -0.04 0.95 0.64 2w9vA29 SER 28 H -0.04 0.13 0.06 -0.55 8.46 8.06 2w9vA29 SER 28 HA -0.03 0.07 0.54 -0.75 4.49 4.31 2w9vA29 SER 28 HB2 0.08 0.10 -0.30 -0.04 3.95 3.78 2w9vA29 SER 28 HB3 0.21 -0.02 -0.06 -0.04 3.93 4.02 2w9vA29 SER 29 H -0.11 0.20 0.18 -0.55 8.46 8.19 2w9vA29 SER 29 HA -0.00 0.22 0.97 -0.75 4.49 4.92 2w9vA29 SER 29 HB2 -0.46 -0.04 0.03 -0.04 3.95 3.43 2w9vA29 SER 29 HB3 -0.21 0.03 0.02 -0.04 3.93 3.72 2w9vA29 HIS 30 H 0.06 0.05 0.03 -0.55 8.41 8.00 2w9vA29 HIS 30 HA 0.01 0.21 0.80 -0.75 4.63 4.89 2w9vA29 HIS 30 HB2 0.05 -0.17 0.16 -0.04 3.26 3.26 2w9vA29 HIS 30 HB3 0.05 0.22 -0.02 -0.04 3.20 3.41 2w9vA29 HIS 30 HD2 0.03 0.16 -0.10 -0.04 6.97 7.01 2w9vA29 HIS 30 HE1 0.10 -0.00 -0.17 -0.04 7.75 7.64 2w9vA29 TYR 31 H 0.00 0.19 -0.08 -0.55 8.29 7.85 2w9vA29 TYR 31 HA 0.07 -0.09 -0.03 -0.75 4.56 3.75 2w9vA29 TYR 31 HB2 0.04 0.12 0.06 -0.04 3.06 3.24 2w9vA29 TYR 31 HB3 0.04 0.01 -0.13 -0.04 2.98 2.85 2w9vA29 TYR 31 HD2 0.02 0.12 -0.18 -0.04 7.15 7.08 2w9vA29 TYR 31 HE2 0.00 -0.02 0.06 -0.04 6.85 6.86 2w9vA29 CYS 32 H 0.20 0.25 -0.26 -0.55 8.50 8.14 2w9vA29 CYS 32 HA 0.12 0.15 0.51 -0.75 4.58 4.61 2w9vA29 CYS 32 HB2 0.10 0.28 0.19 -0.04 2.97 3.50 2w9vA29 CYS 32 HB3 0.07 -0.30 0.12 -0.04 2.97 2.82 2w9vA29 THR 33 H 0.06 0.22 0.21 -0.55 8.28 8.21 2w9vA29 THR 33 HA 0.01 0.19 0.93 -0.75 4.39 4.76 2w9vA29 THR 33 HB -0.04 0.05 0.16 -0.04 4.32 4.44 2w9vA29 THR 33 HG23 -0.02 0.05 -0.10 -0.04 1.22 1.12 2w9vA29 GLY 34 H 0.04 0.14 -0.11 -0.55 8.43 7.95 2w9vA29 GLY 34 HA2 0.01 -0.05 0.35 -0.51 4.01 3.81 2w9vA29 GLY 34 HA3 0.02 0.40 0.18 -0.51 4.01 4.10 2w9vA29 ARG 35 H 0.02 -0.17 -0.48 -0.55 8.46 7.27 2w9vA29 ARG 35 HA 0.01 0.24 0.92 -0.75 4.34 4.75 2w9vA29 ARG 35 HB2 0.00 -0.10 -0.00 -0.04 1.90 1.77 2w9vA29 ARG 35 HB3 0.00 -0.03 -0.02 -0.04 1.80 1.71 2w9vA29 ARG 35 HG2 -0.01 0.08 -0.05 -0.04 1.67 1.66 2w9vA29 ARG 35 HG3 -0.01 0.16 -0.05 -0.04 1.67 1.72 2w9vA29 ARG 35 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 2w9vA29 ARG 35 HD3 -0.01 0.00 0.00 -0.04 3.22 3.17 2w9vA29 SER 36 H 0.02 0.00 0.12 -0.55 8.46 8.05 2w9vA29 SER 36 HA 0.02 0.19 0.76 -0.75 4.49 4.71 2w9vA29 SER 36 HB2 0.03 -0.01 -0.03 -0.04 3.95 3.90 2w9vA29 SER 36 HB3 0.03 -0.16 0.03 -0.04 3.93 3.78 2w9vA29 CYS 37 H 0.02 0.12 0.10 -0.55 8.50 8.20 2w9vA29 CYS 37 HA 0.03 0.35 0.42 -0.75 4.58 4.62 2w9vA29 CYS 37 HB2 0.01 -0.07 0.00 -0.04 2.97 2.88 2w9vA29 CYS 37 HB3 0.02 -0.05 -0.25 -0.04 2.97 2.65 2w9vA29 GLU 38 H 0.02 -0.07 -0.20 -0.55 8.60 7.81 2w9vA29 GLU 38 HA 0.02 0.06 0.43 -0.75 4.29 4.04 2w9vA29 GLU 38 HB2 0.03 -0.04 0.01 -0.04 2.09 2.04 2w9vA29 GLU 38 HB3 0.03 0.03 -0.10 -0.04 1.99 1.91 2w9vA29 GLU 38 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 2w9vA29 GLU 38 HG3 0.01 -0.02 0.00 -0.04 2.34 2.30 2w9vA29 CYS 39 H 0.02 0.10 0.07 -0.55 8.50 8.14 2w9vA29 CYS 39 HA 0.09 0.24 0.90 -0.75 4.58 5.06 2w9vA29 CYS 39 HB2 0.02 -0.07 0.11 -0.04 2.97 2.99 2w9vA29 CYS 39 HB3 0.02 -0.01 0.16 -0.04 2.97 3.10 2w9vA29 PRO 40 HA 0.08 0.07 0.34 -0.51 4.44 4.41 2w9vA29 PRO 40 HB2 0.25 0.01 -0.04 -0.04 2.28 2.45 2w9vA29 PRO 40 HB3 0.14 0.02 0.03 -0.04 2.02 2.17 2w9vA29 PRO 40 HG2 0.28 0.07 -0.06 -0.04 2.03 2.28 2w9vA29 PRO 40 HG3 0.18 0.02 -0.02 -0.04 2.03 2.18 2w9vA29 PRO 40 HD2 0.13 0.16 0.17 -0.04 3.68 4.09 2w9vA29 PRO 40 HD3 0.09 0.13 -0.20 -0.04 3.65 3.63 2w9vA29 SER 41 H -0.02 0.12 0.05 -0.55 8.46 8.07 2w9vA29 SER 41 HA 0.11 0.17 0.55 -0.75 4.49 4.57 2w9vA29 SER 41 HB2 -0.18 -0.00 0.22 -0.04 3.95 3.95 2w9vA29 SER 41 HB3 -0.05 0.03 0.15 -0.04 3.93 4.02 2w9vA29 TYR 42 H 0.16 0.55 -0.58 -0.55 8.29 7.86 2w9vA29 TYR 42 HA 0.02 0.17 0.89 -0.75 4.56 4.89 2w9vA29 TYR 42 HB2 0.06 0.04 -0.05 -0.04 3.06 3.06 2w9vA29 TYR 42 HB3 0.05 -0.01 0.03 -0.04 2.98 3.01 2w9vA29 TYR 42 HD2 0.03 -0.04 -0.08 -0.04 7.15 7.01 2w9vA29 TYR 42 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 2w9vA29 PRO 43 HA 0.03 -0.06 0.48 -0.51 4.44 4.38 2w9vA29 PRO 43 HB2 -0.02 -0.01 0.01 -0.04 2.28 2.22 2w9vA29 PRO 43 HB3 -0.18 0.26 0.21 -0.04 2.02 2.27 2w9vA29 PRO 43 HG2 -0.00 -0.01 0.04 -0.04 2.03 2.02 2w9vA29 PRO 43 HG3 -0.09 0.05 0.04 -0.04 2.03 2.00 2w9vA29 PRO 43 HD2 -0.01 0.15 0.10 -0.04 3.68 3.88 2w9vA29 PRO 43 HD3 -0.09 0.10 -0.29 -0.04 3.65 3.33 2w9vA29 GLY 44 H 0.12 0.11 -0.27 -0.55 8.43 7.84 2w9vA29 GLY 44 HA2 0.08 0.02 0.12 -0.51 4.01 3.72 2w9vA29 GLY 44 HA3 0.11 0.24 0.67 -0.51 4.01 4.52