============================================================================= 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 10.260 0.125 -1.073 -99.200 -91.000 TRP6 23 1.020 12.142 -0.800 0.008 -99.200 -91.000 HIS 30 0.900 9.214 -3.888 3.068 -99.200 -91.000 TYR 31 0.840 3.245 -9.436 -0.609 -99.200 -91.000 TYR 42 0.840 5.080 -5.980 10.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w9vA44 ALA 1 HA 0.00 -0.10 0.18 -0.75 4.34 3.67 2w9vA44 ALA 1 HB3 0.00 -0.03 0.01 -0.04 1.41 1.35 2w9vA44 MET 2 H 0.00 -0.02 0.06 -0.55 8.47 7.96 2w9vA44 MET 2 HA 0.00 -0.09 0.38 -0.75 4.52 4.06 2w9vA44 MET 2 HB2 0.00 -0.08 -0.18 -0.04 2.15 1.85 2w9vA44 MET 2 HB3 0.00 0.29 0.06 -0.04 2.03 2.35 2w9vA44 MET 2 HG2 0.00 0.12 0.10 -0.04 2.63 2.82 2w9vA44 MET 2 HG3 0.00 -0.12 0.15 -0.04 2.56 2.55 2w9vA44 MET 2 HE3 0.00 -0.02 0.03 -0.04 2.10 2.08 2w9vA44 ASP 3 H 0.00 0.01 0.14 -0.55 8.40 8.01 2w9vA44 ASP 3 HA 0.00 0.07 0.43 -0.75 4.63 4.37 2w9vA44 ASP 3 HB2 0.00 -0.02 -0.00 -0.04 2.71 2.65 2w9vA44 ASP 3 HB3 0.00 -0.01 0.09 -0.04 2.70 2.75 2w9vA44 CYS 4 H 0.00 0.14 0.11 -0.55 8.50 8.20 2w9vA44 CYS 4 HA 0.00 0.14 0.72 -0.75 4.58 4.69 2w9vA44 CYS 4 HB2 0.00 -0.05 0.11 -0.04 2.97 2.99 2w9vA44 CYS 4 HB3 0.01 -0.00 -0.02 -0.04 2.97 2.92 2w9vA44 THR 5 H 0.01 0.20 -0.12 -0.55 8.28 7.82 2w9vA44 THR 5 HA 0.00 0.11 0.36 -0.75 4.39 4.11 2w9vA44 THR 5 HB 0.01 -0.06 0.04 -0.04 4.32 4.27 2w9vA44 THR 5 HG23 0.01 0.00 -0.04 -0.04 1.22 1.15 2w9vA44 THR 6 H 0.00 0.73 0.12 -0.55 8.28 8.59 2w9vA44 THR 6 HA 0.01 0.02 0.22 -0.75 4.39 3.88 2w9vA44 THR 6 HB 0.00 -0.01 0.08 -0.04 4.32 4.36 2w9vA44 THR 6 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 2w9vA44 GLY 7 H 0.01 0.29 0.34 -0.55 8.43 8.52 2w9vA44 GLY 7 HA2 0.01 -0.06 0.25 -0.51 4.01 3.70 2w9vA44 GLY 7 HA3 0.01 0.17 0.66 -0.51 4.01 4.34 2w9vA44 PRO 8 HA 0.03 0.13 0.55 -0.51 4.44 4.63 2w9vA44 PRO 8 HB2 0.04 0.08 0.11 -0.04 2.28 2.47 2w9vA44 PRO 8 HB3 0.03 0.03 0.18 -0.04 2.02 2.22 2w9vA44 PRO 8 HG2 0.01 0.09 0.20 -0.04 2.03 2.28 2w9vA44 PRO 8 HG3 0.00 0.06 0.16 -0.04 2.03 2.21 2w9vA44 PRO 8 HD2 0.00 0.09 0.24 -0.04 3.68 3.97 2w9vA44 PRO 8 HD3 0.01 0.15 0.22 -0.04 3.65 3.98 2w9vA44 CYS 9 H 0.02 0.13 -0.08 -0.55 8.50 8.02 2w9vA44 CYS 9 HA 0.04 0.23 0.74 -0.75 4.58 4.83 2w9vA44 CYS 9 HB2 0.02 0.21 0.26 -0.04 2.97 3.42 2w9vA44 CYS 9 HB3 0.03 -0.07 0.17 -0.04 2.97 3.06 2w9vA44 CYS 10 H 0.02 0.40 -0.61 -0.55 8.50 7.77 2w9vA44 CYS 10 HA 0.02 0.01 0.77 -0.75 4.58 4.63 2w9vA44 CYS 10 HB2 0.01 0.04 -0.03 -0.04 2.97 2.95 2w9vA44 CYS 10 HB3 0.01 -0.11 -0.23 -0.04 2.97 2.60 2w9vA44 ARG 11 H 0.01 0.51 0.16 -0.55 8.46 8.59 2w9vA44 ARG 11 HA 0.01 0.20 0.92 -0.75 4.34 4.72 2w9vA44 ARG 11 HB2 0.02 0.01 -0.09 -0.04 1.90 1.79 2w9vA44 ARG 11 HB3 0.01 -0.01 0.05 -0.04 1.80 1.81 2w9vA44 ARG 11 HG2 0.01 0.04 0.10 -0.04 1.67 1.78 2w9vA44 ARG 11 HG3 0.02 0.01 -0.01 -0.04 1.67 1.65 2w9vA44 ARG 11 HD2 0.01 -0.02 -0.22 -0.04 3.22 2.95 2w9vA44 ARG 11 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.17 2w9vA44 GLN 12 H 0.01 0.22 0.04 -0.55 8.47 8.19 2w9vA44 GLN 12 HA 0.01 0.05 0.38 -0.75 4.36 4.04 2w9vA44 GLN 12 HB2 0.01 -0.03 -0.16 -0.04 2.15 1.92 2w9vA44 GLN 12 HB3 0.01 0.09 0.25 -0.04 2.02 2.33 2w9vA44 GLN 12 HG2 0.01 0.07 -0.18 -0.04 2.40 2.25 2w9vA44 GLN 12 HG3 0.01 -0.02 0.00 -0.04 2.39 2.34 2w9vA44 GLN 12 HE21 0.01 0.05 -0.08 -0.04 6.97 6.91 2w9vA44 GLN 12 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.59 2w9vA44 CYS 13 H 0.01 0.62 0.30 -0.55 8.50 8.88 2w9vA44 CYS 13 HA 0.01 -0.07 0.19 -0.75 4.58 3.95 2w9vA44 CYS 13 HB2 0.01 0.22 -0.12 -0.04 2.97 3.04 2w9vA44 CYS 13 HB3 0.01 -0.03 -0.03 -0.04 2.97 2.87 2w9vA44 LYS 14 H 0.01 0.25 0.05 -0.55 8.42 8.18 2w9vA44 LYS 14 HA 0.01 0.11 0.73 -0.75 4.32 4.41 2w9vA44 LYS 14 HB2 0.01 -0.01 -0.21 -0.04 1.87 1.62 2w9vA44 LYS 14 HB3 0.01 0.02 -0.03 -0.04 1.79 1.75 2w9vA44 LYS 14 HG2 0.01 0.07 -0.04 -0.04 1.46 1.46 2w9vA44 LYS 14 HG3 0.01 0.00 0.14 -0.04 1.46 1.56 2w9vA44 LYS 14 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 2w9vA44 LYS 14 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 2w9vA44 LYS 14 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2w9vA44 LYS 14 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2w9vA44 LEU 15 H 0.01 0.14 0.07 -0.55 8.37 8.04 2w9vA44 LEU 15 HA 0.02 -0.01 0.41 -0.75 4.35 4.01 2w9vA44 LEU 15 HB2 0.01 -0.05 0.09 -0.04 1.64 1.66 2w9vA44 LEU 15 HB3 0.02 0.16 -0.10 -0.04 1.64 1.68 2w9vA44 LEU 15 HG 0.01 -0.09 -0.16 -0.04 1.64 1.36 2w9vA44 LEU 15 HD13 0.01 -0.01 -0.19 -0.04 0.93 0.70 2w9vA44 LEU 15 HD23 0.02 -0.00 -0.56 -0.04 0.89 0.31 2w9vA44 LYS 16 H 0.02 0.37 0.37 -0.55 8.42 8.63 2w9vA44 LYS 16 HA 0.02 0.04 0.30 -0.75 4.32 3.93 2w9vA44 LYS 16 HB2 0.03 0.12 -0.11 -0.04 1.87 1.87 2w9vA44 LYS 16 HB3 0.04 0.04 -0.02 -0.04 1.79 1.81 2w9vA44 LYS 16 HG2 0.03 -0.01 -0.05 -0.04 1.46 1.39 2w9vA44 LYS 16 HG3 0.03 -0.14 -0.40 -0.04 1.46 0.91 2w9vA44 LYS 16 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.63 2w9vA44 LYS 16 HD3 0.03 -0.01 -0.09 -0.04 1.68 1.57 2w9vA44 LYS 16 HE2 0.03 -0.10 -0.01 -0.04 2.99 2.88 2w9vA44 LYS 16 HE3 0.05 -0.09 -0.01 -0.04 2.99 2.90 2w9vA44 PRO 17 HA 0.02 0.07 0.40 -0.51 4.44 4.42 2w9vA44 PRO 17 HB2 0.03 0.09 -0.16 -0.04 2.28 2.19 2w9vA44 PRO 17 HB3 0.02 0.03 0.07 -0.04 2.02 2.09 2w9vA44 PRO 17 HG2 0.04 -0.01 -0.01 -0.04 2.03 2.01 2w9vA44 PRO 17 HG3 0.03 0.04 0.03 -0.04 2.03 2.08 2w9vA44 PRO 17 HD2 0.03 0.06 0.16 -0.04 3.68 3.89 2w9vA44 PRO 17 HD3 0.02 0.15 0.13 -0.04 3.65 3.91 2w9vA44 ALA 18 H 0.02 0.16 0.12 -0.55 8.40 8.15 2w9vA44 ALA 18 HA 0.04 -0.18 0.10 -0.75 4.34 3.55 2w9vA44 ALA 18 HB3 0.01 0.06 -0.09 -0.04 1.41 1.35 2w9vA44 GLY 19 H 0.08 -0.02 0.09 -0.55 8.43 8.03 2w9vA44 GLY 19 HA2 0.00 0.19 0.87 -0.51 4.01 4.56 2w9vA44 GLY 19 HA3 0.09 0.04 0.30 -0.51 4.01 3.93 2w9vA44 THR 20 H 0.12 0.03 0.18 -0.55 8.28 8.06 2w9vA44 THR 20 HA 0.16 0.15 0.80 -0.75 4.39 4.74 2w9vA44 THR 20 HB 0.08 -0.08 0.12 -0.04 4.32 4.40 2w9vA44 THR 20 HG23 0.06 0.01 -0.05 -0.04 1.22 1.20 2w9vA44 THR 21 H 0.15 0.18 0.15 -0.55 8.28 8.22 2w9vA44 THR 21 HA -0.08 0.28 0.54 -0.75 4.39 4.37 2w9vA44 THR 21 HB -0.07 -0.06 -0.01 -0.04 4.32 4.14 2w9vA44 THR 21 HG23 -0.57 0.03 -0.28 -0.04 1.22 0.36 2w9vA44 CYS 22 H 0.07 0.47 0.29 -0.55 8.50 8.79 2w9vA44 CYS 22 HA 0.07 0.19 0.88 -0.75 4.58 4.97 2w9vA44 CYS 22 HB2 0.07 -0.06 0.16 -0.04 2.97 3.09 2w9vA44 CYS 22 HB3 0.06 0.05 -0.06 -0.04 2.97 2.98 2w9vA44 TRP 23 H 0.11 0.14 -0.32 -0.55 7.97 7.35 2w9vA44 TRP 23 HA -0.07 0.03 0.40 -0.75 4.62 4.23 2w9vA44 TRP 23 HB2 -0.14 0.11 -0.37 -0.04 3.23 2.79 2w9vA44 TRP 23 HB3 -0.20 -0.09 0.01 -0.04 3.23 2.91 2w9vA44 TRP 23 HD1 -0.08 0.11 0.15 -0.04 7.22 7.35 2w9vA44 TRP 23 HE1 -0.07 -0.02 0.00 -0.04 10.20 10.07 2w9vA44 TRP 23 HE3 -0.41 -0.11 -0.15 -0.04 7.59 6.88 2w9vA44 TRP 23 HZ2 -0.07 0.00 -0.03 -0.04 7.44 7.31 2w9vA44 TRP 23 HZ3 -0.03 -0.07 -0.07 -0.04 7.13 6.92 2w9vA44 TRP 23 HH2 -0.05 -0.01 -0.04 -0.04 7.19 7.05 2w9vA44 ARG 24 H -0.13 0.17 0.08 -0.55 8.46 8.02 2w9vA44 ARG 24 HA -0.11 0.13 0.82 -0.75 4.34 4.43 2w9vA44 ARG 24 HB2 -0.09 0.00 0.11 -0.04 1.90 1.88 2w9vA44 ARG 24 HB3 -0.10 0.05 -0.05 -0.04 1.80 1.66 2w9vA44 ARG 24 HG2 -0.06 0.02 0.03 -0.04 1.67 1.61 2w9vA44 ARG 24 HG3 -0.05 -0.03 -0.09 -0.04 1.67 1.45 2w9vA44 ARG 24 HD2 -0.02 0.00 -0.00 -0.04 3.22 3.16 2w9vA44 ARG 24 HD3 -0.03 0.01 0.00 -0.04 3.22 3.16 2w9vA44 THR 25 H -0.14 0.21 0.05 -0.55 8.28 7.85 2w9vA44 THR 25 HA -0.25 0.21 0.75 -0.75 4.39 4.35 2w9vA44 THR 25 HB -0.22 -0.01 0.04 -0.04 4.32 4.08 2w9vA44 THR 25 HG23 -0.78 0.10 -0.15 -0.04 1.22 0.35 2w9vA44 SER 26 H -0.09 -0.07 0.19 -0.55 8.46 7.95 2w9vA44 SER 26 HA -0.04 0.12 0.45 -0.75 4.49 4.26 2w9vA44 SER 26 HB2 -0.06 0.27 0.00 -0.04 3.95 4.12 2w9vA44 SER 26 HB3 -0.04 -0.09 -0.06 -0.04 3.93 3.69 2w9vA44 VAL 27 H -0.03 -0.04 0.21 -0.55 8.24 7.84 2w9vA44 VAL 27 HA 0.01 0.25 0.85 -0.75 4.13 4.50 2w9vA44 VAL 27 HB 0.01 0.02 0.05 -0.04 2.12 2.16 2w9vA44 VAL 27 HG13 0.04 -0.00 0.00 -0.04 0.97 0.98 2w9vA44 VAL 27 HG23 0.04 0.02 0.02 -0.04 0.95 0.98 2w9vA44 SER 28 H 0.03 -0.17 0.13 -0.55 8.46 7.90 2w9vA44 SER 28 HA 0.08 0.28 0.86 -0.75 4.49 4.96 2w9vA44 SER 28 HB2 0.24 0.03 -0.03 -0.04 3.95 4.15 2w9vA44 SER 28 HB3 0.45 0.12 0.00 -0.04 3.93 4.46 2w9vA44 SER 29 H 0.26 -0.10 0.17 -0.55 8.46 8.24 2w9vA44 SER 29 HA 0.04 0.26 0.62 -0.75 4.49 4.65 2w9vA44 SER 29 HB2 -0.05 0.04 -0.42 -0.04 3.95 3.47 2w9vA44 SER 29 HB3 -0.40 -0.05 -0.15 -0.04 3.93 3.30 2w9vA44 HIS 30 H -0.00 -0.28 0.20 -0.55 8.41 7.79 2w9vA44 HIS 30 HA 0.07 0.11 0.46 -0.75 4.63 4.51 2w9vA44 HIS 30 HB2 0.14 0.21 0.00 -0.04 3.26 3.58 2w9vA44 HIS 30 HB3 0.04 0.12 -0.08 -0.04 3.20 3.23 2w9vA44 HIS 30 HD2 0.32 -0.22 -0.19 -0.04 6.97 6.84 2w9vA44 HIS 30 HE1 -0.09 0.07 -0.13 -0.04 7.75 7.56 2w9vA44 TYR 31 H 0.19 0.14 0.10 -0.55 8.29 8.17 2w9vA44 TYR 31 HA 0.09 0.15 0.47 -0.75 4.56 4.52 2w9vA44 TYR 31 HB2 0.04 -0.01 0.02 -0.04 3.06 3.07 2w9vA44 TYR 31 HB3 0.04 0.05 -0.10 -0.04 2.98 2.93 2w9vA44 TYR 31 HD2 0.04 0.03 -0.19 -0.04 7.15 6.99 2w9vA44 TYR 31 HE2 0.03 0.02 -0.03 -0.04 6.85 6.83 2w9vA44 CYS 32 H 0.21 0.16 -0.07 -0.55 8.50 8.24 2w9vA44 CYS 32 HA 0.10 0.18 0.63 -0.75 4.58 4.74 2w9vA44 CYS 32 HB2 0.09 0.45 0.25 -0.04 2.97 3.72 2w9vA44 CYS 32 HB3 0.08 -0.18 0.13 -0.04 2.97 2.96 2w9vA44 THR 33 H 0.07 0.22 0.21 -0.55 8.28 8.23 2w9vA44 THR 33 HA 0.05 0.25 0.78 -0.75 4.39 4.72 2w9vA44 THR 33 HB 0.07 0.08 0.06 -0.04 4.32 4.48 2w9vA44 THR 33 HG23 0.05 -0.01 0.09 -0.04 1.22 1.31 2w9vA44 GLY 34 H 0.05 0.04 -0.15 -0.55 8.43 7.82 2w9vA44 GLY 34 HA2 0.03 0.00 0.31 -0.51 4.01 3.84 2w9vA44 GLY 34 HA3 0.03 0.28 0.11 -0.51 4.01 3.92 2w9vA44 ARG 35 H 0.03 -0.17 -0.46 -0.55 8.46 7.31 2w9vA44 ARG 35 HA 0.02 0.25 0.93 -0.75 4.34 4.78 2w9vA44 ARG 35 HB2 0.02 0.14 -0.08 -0.04 1.90 1.94 2w9vA44 ARG 35 HB3 0.03 -0.08 0.00 -0.04 1.80 1.70 2w9vA44 ARG 35 HG2 0.02 -0.04 -0.12 -0.04 1.67 1.48 2w9vA44 ARG 35 HG3 0.01 0.03 0.08 -0.04 1.67 1.75 2w9vA44 ARG 35 HD2 0.01 0.05 0.00 -0.04 3.22 3.24 2w9vA44 ARG 35 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.16 2w9vA44 SER 36 H 0.03 0.01 0.10 -0.55 8.46 8.05 2w9vA44 SER 36 HA 0.01 0.19 0.72 -0.75 4.49 4.66 2w9vA44 SER 36 HB2 0.01 0.04 -0.20 -0.04 3.95 3.76 2w9vA44 SER 36 HB3 0.01 0.05 -0.05 -0.04 3.93 3.90 2w9vA44 CYS 37 H 0.01 0.18 0.08 -0.55 8.50 8.22 2w9vA44 CYS 37 HA 0.02 0.13 0.39 -0.75 4.58 4.36 2w9vA44 CYS 37 HB2 0.01 -0.00 0.03 -0.04 2.97 2.96 2w9vA44 CYS 37 HB3 0.00 0.04 -0.13 -0.04 2.97 2.84 2w9vA44 GLU 38 H 0.00 -0.02 -0.26 -0.55 8.60 7.78 2w9vA44 GLU 38 HA -0.02 0.06 0.38 -0.75 4.29 3.95 2w9vA44 GLU 38 HB2 -0.01 -0.06 0.06 -0.04 2.09 2.04 2w9vA44 GLU 38 HB3 -0.02 0.08 -0.07 -0.04 1.99 1.93 2w9vA44 GLU 38 HG2 -0.02 0.04 -0.02 -0.04 2.34 2.30 2w9vA44 GLU 38 HG3 -0.02 0.03 -0.02 -0.04 2.34 2.29 2w9vA44 CYS 39 H -0.03 0.16 0.30 -0.55 8.50 8.39 2w9vA44 CYS 39 HA 0.02 0.01 0.38 -0.75 4.58 4.23 2w9vA44 CYS 39 HB2 -0.08 -0.06 0.22 -0.04 2.97 3.01 2w9vA44 CYS 39 HB3 -0.04 0.07 0.02 -0.04 2.97 2.98 2w9vA44 PRO 40 HA -0.05 0.05 0.30 -0.51 4.44 4.23 2w9vA44 PRO 40 HB2 0.12 -0.06 0.01 -0.04 2.28 2.31 2w9vA44 PRO 40 HB3 0.02 -0.00 0.14 -0.04 2.02 2.14 2w9vA44 PRO 40 HG2 0.13 0.02 0.10 -0.04 2.03 2.23 2w9vA44 PRO 40 HG3 0.06 0.05 0.13 -0.04 2.03 2.23 2w9vA44 PRO 40 HD2 0.08 0.10 0.18 -0.04 3.68 3.99 2w9vA44 PRO 40 HD3 0.04 0.29 0.30 -0.04 3.65 4.24 2w9vA44 SER 41 H -0.27 0.13 0.07 -0.55 8.46 7.84 2w9vA44 SER 41 HA -0.04 0.25 0.80 -0.75 4.49 4.74 2w9vA44 SER 41 HB2 -0.14 0.00 0.23 -0.04 3.95 4.00 2w9vA44 SER 41 HB3 -0.14 0.05 0.05 -0.04 3.93 3.85 2w9vA44 TYR 42 H 0.04 0.16 -0.51 -0.55 8.29 7.43 2w9vA44 TYR 42 HA -0.04 0.26 0.86 -0.75 4.56 4.88 2w9vA44 TYR 42 HB2 0.01 -0.01 0.09 -0.04 3.06 3.11 2w9vA44 TYR 42 HB3 -0.02 0.03 0.01 -0.04 2.98 2.96 2w9vA44 TYR 42 HD2 -0.00 0.04 -0.00 -0.04 7.15 7.15 2w9vA44 TYR 42 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 2w9vA44 PRO 43 HA -1.27 -0.11 0.46 -0.51 4.44 3.00 2w9vA44 PRO 43 HB2 -0.06 0.03 -0.00 -0.04 2.28 2.21 2w9vA44 PRO 43 HB3 -0.16 0.02 0.05 -0.04 2.02 1.89 2w9vA44 PRO 43 HG2 -0.00 0.04 0.14 -0.04 2.03 2.16 2w9vA44 PRO 43 HG3 0.03 0.06 0.06 -0.04 2.03 2.13 2w9vA44 PRO 43 HD2 0.04 0.12 0.27 -0.04 3.68 4.07 2w9vA44 PRO 43 HD3 -0.02 0.24 -0.19 -0.04 3.65 3.64 2w9vA44 GLY 44 H -0.19 -0.19 0.23 -0.55 8.43 7.74 2w9vA44 GLY 44 HA2 0.07 0.10 0.15 -0.51 4.01 3.82 2w9vA44 GLY 44 HA3 0.02 0.29 0.64 -0.51 4.01 4.45