============================================================================= 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 10.569 0.976 -1.423 -99.200 -91.000 TRP6 23 1.020 12.529 0.055 -0.486 -99.200 -91.000 HIS 30 0.900 8.071 -3.012 3.152 -99.200 -91.000 TYR 31 0.840 3.849 -9.420 -1.271 -99.200 -91.000 TYR 42 0.840 4.354 -4.452 9.965 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w9vA2 ALA 1 HA 0.00 -0.07 0.19 -0.75 4.34 3.71 2w9vA2 ALA 1 HB3 0.00 -0.01 0.00 -0.04 1.41 1.36 2w9vA2 MET 2 H 0.00 0.15 -0.03 -0.55 8.47 8.04 2w9vA2 MET 2 HA 0.00 0.07 0.59 -0.75 4.52 4.43 2w9vA2 MET 2 HB2 0.00 0.17 -0.27 -0.04 2.15 2.01 2w9vA2 MET 2 HB3 0.00 -0.01 0.15 -0.04 2.03 2.13 2w9vA2 MET 2 HG2 0.00 0.04 -0.01 -0.04 2.63 2.62 2w9vA2 MET 2 HG3 0.00 -0.21 -0.09 -0.04 2.56 2.22 2w9vA2 MET 2 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.03 2w9vA2 ASP 3 H 0.00 0.20 0.02 -0.55 8.40 8.08 2w9vA2 ASP 3 HA 0.00 0.23 0.69 -0.75 4.63 4.80 2w9vA2 ASP 3 HB2 0.00 0.08 0.15 -0.04 2.71 2.90 2w9vA2 ASP 3 HB3 0.00 0.02 0.06 -0.04 2.70 2.75 2w9vA2 CYS 4 H 0.00 0.38 -0.56 -0.55 8.50 7.77 2w9vA2 CYS 4 HA 0.00 0.10 0.22 -0.75 4.58 4.15 2w9vA2 CYS 4 HB2 0.00 0.11 -0.47 -0.04 2.97 2.57 2w9vA2 CYS 4 HB3 0.00 0.04 0.12 -0.04 2.97 3.09 2w9vA2 THR 5 H 0.00 -0.13 -0.78 -0.55 8.28 6.82 2w9vA2 THR 5 HA 0.00 -0.03 0.20 -0.75 4.39 3.81 2w9vA2 THR 5 HB 0.01 0.02 -0.02 -0.04 4.32 4.28 2w9vA2 THR 5 HG23 0.01 0.01 -0.11 -0.04 1.22 1.08 2w9vA2 THR 6 H 0.00 0.06 -0.02 -0.55 8.28 7.78 2w9vA2 THR 6 HA 0.01 0.22 0.80 -0.75 4.39 4.67 2w9vA2 THR 6 HB 0.01 0.01 -0.05 -0.04 4.32 4.24 2w9vA2 THR 6 HG23 0.01 0.06 -0.14 -0.04 1.22 1.10 2w9vA2 GLY 7 H 0.01 0.28 0.17 -0.55 8.43 8.35 2w9vA2 GLY 7 HA2 0.01 0.17 0.51 -0.51 4.01 4.19 2w9vA2 GLY 7 HA3 0.01 0.04 0.26 -0.51 4.01 3.81 2w9vA2 PRO 8 HA 0.04 0.13 0.59 -0.51 4.44 4.68 2w9vA2 PRO 8 HB2 0.06 0.02 0.30 -0.04 2.28 2.62 2w9vA2 PRO 8 HB3 0.04 0.02 0.16 -0.04 2.02 2.21 2w9vA2 PRO 8 HG2 0.01 -0.12 0.19 -0.04 2.03 2.06 2w9vA2 PRO 8 HG3 0.00 0.04 0.14 -0.04 2.03 2.18 2w9vA2 PRO 8 HD2 0.00 0.25 0.15 -0.04 3.68 4.04 2w9vA2 PRO 8 HD3 0.00 0.07 0.19 -0.04 3.65 3.88 2w9vA2 CYS 9 H 0.02 0.19 -0.61 -0.55 8.50 7.55 2w9vA2 CYS 9 HA 0.03 0.08 0.31 -0.75 4.58 4.25 2w9vA2 CYS 9 HB2 0.02 0.21 -0.17 -0.04 2.97 2.99 2w9vA2 CYS 9 HB3 0.01 -0.05 0.01 -0.04 2.97 2.90 2w9vA2 CYS 10 H 0.02 0.27 0.18 -0.55 8.50 8.43 2w9vA2 CYS 10 HA 0.01 0.07 1.00 -0.75 4.58 4.91 2w9vA2 CYS 10 HB2 0.01 0.01 0.00 -0.04 2.97 2.95 2w9vA2 CYS 10 HB3 0.01 0.15 0.02 -0.04 2.97 3.11 2w9vA2 ARG 11 H 0.01 0.41 0.21 -0.55 8.46 8.55 2w9vA2 ARG 11 HA 0.01 0.19 0.77 -0.75 4.34 4.56 2w9vA2 ARG 11 HB2 0.01 0.06 0.21 -0.04 1.90 2.14 2w9vA2 ARG 11 HB3 0.01 -0.02 0.16 -0.04 1.80 1.91 2w9vA2 ARG 11 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 2w9vA2 ARG 11 HG3 0.01 0.03 -0.05 -0.04 1.67 1.62 2w9vA2 ARG 11 HD2 0.01 0.02 0.01 -0.04 3.22 3.21 2w9vA2 ARG 11 HD3 0.01 0.05 -0.03 -0.04 3.22 3.21 2w9vA2 GLN 12 H 0.01 -0.03 0.22 -0.55 8.47 8.12 2w9vA2 GLN 12 HA 0.01 0.28 0.95 -0.75 4.36 4.84 2w9vA2 GLN 12 HB2 0.01 -0.03 -0.01 -0.04 2.15 2.07 2w9vA2 GLN 12 HB3 0.01 0.01 -0.01 -0.04 2.02 1.98 2w9vA2 GLN 12 HG2 0.01 0.03 0.13 -0.04 2.40 2.52 2w9vA2 GLN 12 HG3 0.01 0.03 0.05 -0.04 2.39 2.43 2w9vA2 GLN 12 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 2w9vA2 GLN 12 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 2w9vA2 CYS 13 H 0.01 -0.21 0.20 -0.55 8.50 7.95 2w9vA2 CYS 13 HA 0.01 0.36 0.45 -0.75 4.58 4.64 2w9vA2 CYS 13 HB2 0.00 0.24 -0.02 -0.04 2.97 3.16 2w9vA2 CYS 13 HB3 0.00 -0.07 -0.01 -0.04 2.97 2.85 2w9vA2 LYS 14 H 0.01 0.04 0.22 -0.55 8.42 8.13 2w9vA2 LYS 14 HA 0.01 0.09 0.47 -0.75 4.32 4.13 2w9vA2 LYS 14 HB2 0.01 0.00 -0.38 -0.04 1.87 1.46 2w9vA2 LYS 14 HB3 0.01 0.01 -0.12 -0.04 1.79 1.65 2w9vA2 LYS 14 HG2 0.01 0.02 0.05 -0.04 1.46 1.50 2w9vA2 LYS 14 HG3 0.01 0.06 0.14 -0.04 1.46 1.62 2w9vA2 LYS 14 HD2 0.01 0.00 -0.04 -0.04 1.69 1.61 2w9vA2 LYS 14 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 2w9vA2 LYS 14 HE2 0.00 0.05 0.00 -0.04 2.99 3.00 2w9vA2 LYS 14 HE3 0.00 -0.07 -0.08 -0.04 2.99 2.81 2w9vA2 LEU 15 H 0.01 0.12 0.06 -0.55 8.37 8.02 2w9vA2 LEU 15 HA 0.01 0.08 0.42 -0.75 4.35 4.10 2w9vA2 LEU 15 HB2 0.01 -0.05 0.03 -0.04 1.64 1.59 2w9vA2 LEU 15 HB3 0.01 0.10 -0.16 -0.04 1.64 1.54 2w9vA2 LEU 15 HG 0.01 -0.02 -0.25 -0.04 1.64 1.34 2w9vA2 LEU 15 HD13 0.01 -0.04 -0.37 -0.04 0.93 0.49 2w9vA2 LEU 15 HD23 0.01 0.08 -0.60 -0.04 0.89 0.34 2w9vA2 LYS 16 H 0.01 0.57 0.39 -0.55 8.42 8.84 2w9vA2 LYS 16 HA 0.01 0.00 0.33 -0.75 4.32 3.92 2w9vA2 LYS 16 HB2 0.02 0.04 -0.41 -0.04 1.87 1.48 2w9vA2 LYS 16 HB3 0.03 0.04 -0.15 -0.04 1.79 1.67 2w9vA2 LYS 16 HG2 0.02 0.02 -0.05 -0.04 1.46 1.41 2w9vA2 LYS 16 HG3 0.02 -0.07 -0.07 -0.04 1.46 1.30 2w9vA2 LYS 16 HD2 0.02 0.05 -0.68 -0.04 1.69 1.04 2w9vA2 LYS 16 HD3 0.03 -0.06 -0.29 -0.04 1.68 1.32 2w9vA2 LYS 16 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.88 2w9vA2 LYS 16 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.91 2w9vA2 PRO 17 HA 0.01 0.06 0.43 -0.51 4.44 4.43 2w9vA2 PRO 17 HB2 0.01 0.12 -0.00 -0.04 2.28 2.37 2w9vA2 PRO 17 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2w9vA2 PRO 17 HG2 0.01 0.02 0.05 -0.04 2.03 2.08 2w9vA2 PRO 17 HG3 0.01 0.02 0.07 -0.04 2.03 2.08 2w9vA2 PRO 17 HD2 0.02 0.05 0.17 -0.04 3.68 3.88 2w9vA2 PRO 17 HD3 0.01 0.13 0.16 -0.04 3.65 3.92 2w9vA2 ALA 18 H 0.01 0.11 0.10 -0.55 8.40 8.08 2w9vA2 ALA 18 HA 0.03 -0.08 0.08 -0.75 4.34 3.61 2w9vA2 ALA 18 HB3 0.01 -0.00 -0.10 -0.04 1.41 1.28 2w9vA2 GLY 19 H 0.05 0.84 0.31 -0.55 8.43 9.08 2w9vA2 GLY 19 HA2 -0.04 0.19 0.68 -0.51 4.01 4.33 2w9vA2 GLY 19 HA3 -0.06 -0.03 0.36 -0.51 4.01 3.77 2w9vA2 THR 20 H 0.06 0.35 -0.40 -0.55 8.28 7.74 2w9vA2 THR 20 HA 0.09 0.03 0.49 -0.75 4.39 4.25 2w9vA2 THR 20 HB 0.05 -0.04 0.07 -0.04 4.32 4.36 2w9vA2 THR 20 HG23 0.04 0.02 -0.12 -0.04 1.22 1.12 2w9vA2 THR 21 H 0.15 0.15 0.23 -0.55 8.28 8.26 2w9vA2 THR 21 HA 0.09 0.22 0.45 -0.75 4.39 4.39 2w9vA2 THR 21 HB 0.00 0.00 -0.14 -0.04 4.32 4.14 2w9vA2 THR 21 HG23 -0.30 -0.06 -0.27 -0.04 1.22 0.55 2w9vA2 CYS 22 H 0.09 0.48 0.31 -0.55 8.50 8.84 2w9vA2 CYS 22 HA 0.08 0.17 0.90 -0.75 4.58 4.98 2w9vA2 CYS 22 HB2 0.11 -0.09 0.21 -0.04 2.97 3.16 2w9vA2 CYS 22 HB3 0.08 0.22 0.18 -0.04 2.97 3.41 2w9vA2 TRP 23 H 0.18 0.08 0.15 -0.55 7.97 7.83 2w9vA2 TRP 23 HA -0.07 0.16 0.80 -0.75 4.62 4.76 2w9vA2 TRP 23 HB2 -0.02 0.03 -0.12 -0.04 3.23 3.07 2w9vA2 TRP 23 HB3 -0.22 0.01 0.17 -0.04 3.23 3.15 2w9vA2 TRP 23 HD1 -0.03 0.10 0.07 -0.04 7.22 7.32 2w9vA2 TRP 23 HE1 -0.03 -0.01 0.00 -0.04 10.20 10.12 2w9vA2 TRP 23 HE3 -0.37 0.05 -0.09 -0.04 7.59 7.14 2w9vA2 TRP 23 HZ2 -0.04 -0.00 -0.03 -0.04 7.44 7.33 2w9vA2 TRP 23 HZ3 -0.14 -0.03 -0.06 -0.04 7.13 6.86 2w9vA2 TRP 23 HH2 -0.06 -0.01 -0.04 -0.04 7.19 7.04 2w9vA2 ARG 24 H -0.36 0.34 0.07 -0.55 8.46 7.95 2w9vA2 ARG 24 HA -0.25 0.26 0.72 -0.75 4.34 4.31 2w9vA2 ARG 24 HB2 -0.16 -0.11 0.00 -0.04 1.90 1.58 2w9vA2 ARG 24 HB3 -0.17 -0.09 -0.12 -0.04 1.80 1.37 2w9vA2 ARG 24 HG2 -0.12 0.05 -0.08 -0.04 1.67 1.48 2w9vA2 ARG 24 HG3 -0.15 0.04 -0.06 -0.04 1.67 1.45 2w9vA2 ARG 24 HD2 -0.07 -0.05 -0.05 -0.04 3.22 3.01 2w9vA2 ARG 24 HD3 -0.03 0.04 -0.06 -0.04 3.22 3.12 2w9vA2 THR 25 H -0.26 -0.03 -0.02 -0.55 8.28 7.43 2w9vA2 THR 25 HA -0.25 0.27 0.76 -0.75 4.39 4.41 2w9vA2 THR 25 HB -0.23 0.06 0.16 -0.04 4.32 4.28 2w9vA2 THR 25 HG23 -0.60 0.03 -0.18 -0.04 1.22 0.43 2w9vA2 SER 26 H -0.13 0.10 -0.07 -0.55 8.46 7.81 2w9vA2 SER 26 HA -0.05 0.02 0.28 -0.75 4.49 3.99 2w9vA2 SER 26 HB2 -0.06 0.20 0.18 -0.04 3.95 4.23 2w9vA2 SER 26 HB3 -0.04 0.01 0.15 -0.04 3.93 4.01 2w9vA2 VAL 27 H -0.08 -0.26 -0.22 -0.55 8.24 7.13 2w9vA2 VAL 27 HA -0.02 0.17 0.57 -0.75 4.13 4.10 2w9vA2 VAL 27 HB -0.01 0.01 -0.04 -0.04 2.12 2.04 2w9vA2 VAL 27 HG13 -0.03 0.05 -0.08 -0.04 0.97 0.88 2w9vA2 VAL 27 HG23 -0.06 -0.01 -0.21 -0.04 0.95 0.63 2w9vA2 SER 28 H -0.08 -0.07 -0.02 -0.55 8.46 7.74 2w9vA2 SER 28 HA 0.02 0.22 0.89 -0.75 4.49 4.87 2w9vA2 SER 28 HB2 0.05 -0.04 0.05 -0.04 3.95 3.97 2w9vA2 SER 28 HB3 -0.01 0.09 0.09 -0.04 3.93 4.06 2w9vA2 SER 29 H -0.06 0.16 -0.01 -0.55 8.46 8.01 2w9vA2 SER 29 HA -0.20 0.02 0.60 -0.75 4.49 4.16 2w9vA2 SER 29 HB2 -0.29 0.02 0.11 -0.04 3.95 3.75 2w9vA2 SER 29 HB3 -0.77 0.05 -0.00 -0.04 3.93 3.17 2w9vA2 HIS 30 H -0.11 0.12 0.07 -0.55 8.41 7.95 2w9vA2 HIS 30 HA -0.11 0.21 0.95 -0.75 4.63 4.92 2w9vA2 HIS 30 HB2 0.08 -0.05 0.33 -0.04 3.26 3.59 2w9vA2 HIS 30 HB3 -0.01 0.04 0.20 -0.04 3.20 3.38 2w9vA2 HIS 30 HD2 -0.02 0.10 -0.41 -0.04 6.97 6.60 2w9vA2 HIS 30 HE1 -0.09 -0.02 -0.13 -0.04 7.75 7.46 2w9vA2 TYR 31 H -0.17 0.14 -0.11 -0.55 8.29 7.60 2w9vA2 TYR 31 HA 0.05 0.07 0.07 -0.75 4.56 3.99 2w9vA2 TYR 31 HB2 0.03 0.02 -0.05 -0.04 3.06 3.01 2w9vA2 TYR 31 HB3 0.02 -0.05 -0.04 -0.04 2.98 2.87 2w9vA2 TYR 31 HD2 0.03 0.12 -0.04 -0.04 7.15 7.22 2w9vA2 TYR 31 HE2 0.02 0.00 -0.01 -0.04 6.85 6.83 2w9vA2 CYS 32 H 0.17 0.03 -0.21 -0.55 8.50 7.94 2w9vA2 CYS 32 HA 0.04 0.20 0.75 -0.75 4.58 4.81 2w9vA2 CYS 32 HB2 0.07 -0.07 0.18 -0.04 2.97 3.11 2w9vA2 CYS 32 HB3 0.04 -0.16 -0.06 -0.04 2.97 2.76 2w9vA2 THR 33 H 0.02 0.26 0.16 -0.55 8.28 8.18 2w9vA2 THR 33 HA 0.03 0.18 0.73 -0.75 4.39 4.58 2w9vA2 THR 33 HB 0.04 0.05 0.15 -0.04 4.32 4.51 2w9vA2 THR 33 HG23 0.03 0.03 -0.04 -0.04 1.22 1.20 2w9vA2 GLY 34 H 0.02 0.09 -0.37 -0.55 8.43 7.63 2w9vA2 GLY 34 HA2 0.01 -0.06 0.32 -0.51 4.01 3.77 2w9vA2 GLY 34 HA3 0.02 0.37 0.17 -0.51 4.01 4.06 2w9vA2 ARG 35 H 0.02 -0.15 -0.54 -0.55 8.46 7.23 2w9vA2 ARG 35 HA 0.01 0.23 0.90 -0.75 4.34 4.73 2w9vA2 ARG 35 HB2 0.02 -0.08 -0.02 -0.04 1.90 1.78 2w9vA2 ARG 35 HB3 0.02 -0.02 -0.06 -0.04 1.80 1.70 2w9vA2 ARG 35 HG2 0.01 0.05 0.01 -0.04 1.67 1.70 2w9vA2 ARG 35 HG3 0.02 0.13 -0.06 -0.04 1.67 1.72 2w9vA2 ARG 35 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.18 2w9vA2 ARG 35 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 2w9vA2 SER 36 H 0.01 0.00 0.04 -0.55 8.46 7.97 2w9vA2 SER 36 HA 0.01 0.18 0.75 -0.75 4.49 4.67 2w9vA2 SER 36 HB2 0.01 0.09 -0.08 -0.04 3.95 3.92 2w9vA2 SER 36 HB3 0.00 0.04 -0.02 -0.04 3.93 3.92 2w9vA2 CYS 37 H 0.00 0.17 0.03 -0.55 8.50 8.15 2w9vA2 CYS 37 HA 0.01 0.21 0.27 -0.75 4.58 4.31 2w9vA2 CYS 37 HB2 0.00 -0.04 -0.09 -0.04 2.97 2.81 2w9vA2 CYS 37 HB3 0.01 0.06 -0.43 -0.04 2.97 2.56 2w9vA2 GLU 38 H -0.00 -0.02 -0.35 -0.55 8.60 7.68 2w9vA2 GLU 38 HA -0.01 0.09 0.68 -0.75 4.29 4.30 2w9vA2 GLU 38 HB2 -0.01 -0.08 0.06 -0.04 2.09 2.02 2w9vA2 GLU 38 HB3 -0.02 0.14 -0.06 -0.04 1.99 2.00 2w9vA2 GLU 38 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.28 2w9vA2 GLU 38 HG3 -0.01 -0.05 -0.04 -0.04 2.34 2.21 2w9vA2 CYS 39 H -0.02 0.11 0.10 -0.55 8.50 8.14 2w9vA2 CYS 39 HA -0.06 0.04 0.35 -0.75 4.58 4.15 2w9vA2 CYS 39 HB2 -0.00 -0.08 0.16 -0.04 2.97 3.01 2w9vA2 CYS 39 HB3 -0.05 0.12 0.03 -0.04 2.97 3.03 2w9vA2 PRO 40 HA -0.17 0.08 0.42 -0.51 4.44 4.25 2w9vA2 PRO 40 HB2 -1.56 -0.07 0.12 -0.04 2.28 0.72 2w9vA2 PRO 40 HB3 -0.44 0.02 0.13 -0.04 2.02 1.69 2w9vA2 PRO 40 HG2 -0.71 0.12 0.05 -0.04 2.03 1.46 2w9vA2 PRO 40 HG3 -0.46 0.03 0.08 -0.04 2.03 1.64 2w9vA2 PRO 40 HD2 -0.22 0.12 0.20 -0.04 3.68 3.74 2w9vA2 PRO 40 HD3 -0.16 0.08 0.21 -0.04 3.65 3.74 2w9vA2 SER 41 H -0.13 0.12 0.10 -0.55 8.46 8.00 2w9vA2 SER 41 HA -0.12 0.24 0.83 -0.75 4.49 4.69 2w9vA2 SER 41 HB2 0.05 -0.01 0.14 -0.04 3.95 4.09 2w9vA2 SER 41 HB3 -0.02 0.01 0.15 -0.04 3.93 4.02 2w9vA2 TYR 42 H -0.64 0.19 -0.27 -0.55 8.29 7.01 2w9vA2 TYR 42 HA -0.01 0.15 0.72 -0.75 4.56 4.66 2w9vA2 TYR 42 HB2 -0.02 0.07 0.07 -0.04 3.06 3.14 2w9vA2 TYR 42 HB3 -0.03 0.02 -0.08 -0.04 2.98 2.85 2w9vA2 TYR 42 HD2 -0.04 0.18 -0.15 -0.04 7.15 7.10 2w9vA2 TYR 42 HE2 -0.03 0.00 0.00 -0.04 6.85 6.78 2w9vA2 PRO 43 HA 0.15 0.14 0.38 -0.51 4.44 4.60 2w9vA2 PRO 43 HB2 0.11 -0.06 0.08 -0.04 2.28 2.37 2w9vA2 PRO 43 HB3 0.14 0.03 0.11 -0.04 2.02 2.27 2w9vA2 PRO 43 HG2 0.12 0.04 -0.01 -0.04 2.03 2.13 2w9vA2 PRO 43 HG3 0.10 0.04 0.06 -0.04 2.03 2.19 2w9vA2 PRO 43 HD2 0.18 0.10 0.20 -0.04 3.68 4.12 2w9vA2 PRO 43 HD3 0.14 0.15 0.15 -0.04 3.65 4.04 2w9vA2 GLY 44 H 0.11 0.12 0.10 -0.55 8.43 8.22 2w9vA2 GLY 44 HA2 0.14 0.02 0.20 -0.51 4.01 3.87 2w9vA2 GLY 44 HA3 0.14 0.26 0.66 -0.51 4.01 4.56