============================================================================= 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 11.414 0.563 -2.895 -99.200 -91.000 TRP6 23 1.020 13.384 -0.325 -1.946 -99.200 -91.000 HIS 30 0.900 8.905 -4.131 3.910 -99.200 -91.000 TYR 31 0.840 3.346 -9.561 -1.138 -99.200 -91.000 TYR 42 0.840 3.607 -4.134 11.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w9vA12 ALA 1 HA 0.00 -0.03 0.18 -0.75 4.34 3.74 2w9vA12 ALA 1 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 2w9vA12 MET 2 H 0.00 0.27 0.11 -0.55 8.47 8.29 2w9vA12 MET 2 HA -0.00 0.01 0.46 -0.75 4.52 4.24 2w9vA12 MET 2 HB2 -0.00 0.15 -0.42 -0.04 2.15 1.84 2w9vA12 MET 2 HB3 -0.00 -0.00 -0.10 -0.04 2.03 1.88 2w9vA12 MET 2 HG2 -0.00 0.00 0.02 -0.04 2.63 2.62 2w9vA12 MET 2 HG3 -0.00 -0.17 0.13 -0.04 2.56 2.47 2w9vA12 MET 2 HE3 -0.00 -0.02 0.05 -0.04 2.10 2.09 2w9vA12 ASP 3 H -0.00 0.14 0.15 -0.55 8.40 8.15 2w9vA12 ASP 3 HA -0.00 -0.01 0.34 -0.75 4.63 4.20 2w9vA12 ASP 3 HB2 -0.00 -0.05 -0.24 -0.04 2.71 2.37 2w9vA12 ASP 3 HB3 -0.00 0.17 0.23 -0.04 2.70 3.05 2w9vA12 CYS 4 H -0.00 -0.06 -0.25 -0.55 8.50 7.64 2w9vA12 CYS 4 HA 0.00 0.29 0.72 -0.75 4.58 4.84 2w9vA12 CYS 4 HB2 0.00 -0.12 -0.08 -0.04 2.97 2.74 2w9vA12 CYS 4 HB3 0.00 0.06 -0.19 -0.04 2.97 2.80 2w9vA12 THR 5 H -0.00 -0.11 -0.10 -0.55 8.28 7.52 2w9vA12 THR 5 HA -0.00 -0.06 0.29 -0.75 4.39 3.87 2w9vA12 THR 5 HB 0.00 0.09 0.05 -0.04 4.32 4.41 2w9vA12 THR 5 HG23 -0.00 -0.03 -0.07 -0.04 1.22 1.07 2w9vA12 THR 6 H 0.00 0.15 0.02 -0.55 8.28 7.91 2w9vA12 THR 6 HA 0.00 0.08 0.76 -0.75 4.39 4.48 2w9vA12 THR 6 HB 0.00 0.03 -0.04 -0.04 4.32 4.28 2w9vA12 THR 6 HG23 0.00 0.06 -0.52 -0.04 1.22 0.73 2w9vA12 GLY 7 H 0.01 0.21 0.06 -0.55 8.43 8.16 2w9vA12 GLY 7 HA2 0.00 0.01 0.26 -0.51 4.01 3.77 2w9vA12 GLY 7 HA3 0.00 0.10 0.32 -0.51 4.01 3.93 2w9vA12 PRO 8 HA 0.03 0.07 0.46 -0.51 4.44 4.49 2w9vA12 PRO 8 HB2 0.03 0.06 0.18 -0.04 2.28 2.50 2w9vA12 PRO 8 HB3 0.04 0.07 0.15 -0.04 2.02 2.23 2w9vA12 PRO 8 HG2 0.00 -0.02 0.09 -0.04 2.03 2.06 2w9vA12 PRO 8 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2w9vA12 PRO 8 HD2 0.00 0.13 0.00 -0.04 3.68 3.77 2w9vA12 PRO 8 HD3 0.00 0.09 0.16 -0.04 3.65 3.86 2w9vA12 CYS 9 H 0.02 0.74 0.12 -0.55 8.50 8.84 2w9vA12 CYS 9 HA 0.04 0.17 0.71 -0.75 4.58 4.75 2w9vA12 CYS 9 HB2 0.03 0.30 0.06 -0.04 2.97 3.31 2w9vA12 CYS 9 HB3 0.03 -0.14 0.28 -0.04 2.97 3.10 2w9vA12 CYS 10 H 0.02 0.65 -0.50 -0.55 8.50 8.12 2w9vA12 CYS 10 HA 0.01 -0.01 0.73 -0.75 4.58 4.57 2w9vA12 CYS 10 HB2 0.01 -0.13 -0.24 -0.04 2.97 2.57 2w9vA12 CYS 10 HB3 0.01 -0.11 -0.03 -0.04 2.97 2.79 2w9vA12 ARG 11 H 0.01 0.83 0.19 -0.55 8.46 8.94 2w9vA12 ARG 11 HA 0.01 0.23 0.77 -0.75 4.34 4.59 2w9vA12 ARG 11 HB2 0.01 0.18 0.18 -0.04 1.90 2.23 2w9vA12 ARG 11 HB3 0.01 -0.02 0.24 -0.04 1.80 1.99 2w9vA12 ARG 11 HG2 0.01 0.03 0.00 -0.04 1.67 1.68 2w9vA12 ARG 11 HG3 0.01 0.04 -0.08 -0.04 1.67 1.60 2w9vA12 ARG 11 HD2 0.01 -0.02 0.02 -0.04 3.22 3.18 2w9vA12 ARG 11 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 2w9vA12 GLN 12 H 0.01 0.15 -0.60 -0.55 8.47 7.48 2w9vA12 GLN 12 HA 0.01 -0.06 0.23 -0.75 4.36 3.78 2w9vA12 GLN 12 HB2 0.01 -0.01 -0.35 -0.04 2.15 1.76 2w9vA12 GLN 12 HB3 0.01 0.14 0.17 -0.04 2.02 2.30 2w9vA12 GLN 12 HG2 0.01 0.01 0.02 -0.04 2.40 2.39 2w9vA12 GLN 12 HG3 0.00 -0.03 0.10 -0.04 2.39 2.43 2w9vA12 GLN 12 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 2w9vA12 GLN 12 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.63 2w9vA12 CYS 13 H 0.01 -0.16 -0.54 -0.55 8.50 7.26 2w9vA12 CYS 13 HA 0.00 -0.02 0.18 -0.75 4.58 3.99 2w9vA12 CYS 13 HB2 0.00 0.02 -0.45 -0.04 2.97 2.51 2w9vA12 CYS 13 HB3 0.00 -0.02 -0.11 -0.04 2.97 2.80 2w9vA12 LYS 14 H 0.01 -0.00 -0.01 -0.55 8.42 7.86 2w9vA12 LYS 14 HA 0.00 0.26 1.00 -0.75 4.32 4.84 2w9vA12 LYS 14 HB2 0.00 -0.02 -0.06 -0.04 1.87 1.75 2w9vA12 LYS 14 HB3 0.01 0.02 -0.04 -0.04 1.79 1.73 2w9vA12 LYS 14 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.40 2w9vA12 LYS 14 HG3 0.00 0.00 0.08 -0.04 1.46 1.51 2w9vA12 LYS 14 HD2 0.00 0.08 -0.04 -0.04 1.69 1.69 2w9vA12 LYS 14 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 2w9vA12 LYS 14 HE2 0.00 -0.04 0.03 -0.04 2.99 2.95 2w9vA12 LYS 14 HE3 0.00 -0.00 0.05 -0.04 2.99 3.00 2w9vA12 LEU 15 H 0.00 0.18 0.09 -0.55 8.37 8.10 2w9vA12 LEU 15 HA 0.01 -0.04 0.29 -0.75 4.35 3.85 2w9vA12 LEU 15 HB2 0.01 0.03 0.08 -0.04 1.64 1.72 2w9vA12 LEU 15 HB3 0.01 -0.04 -0.39 -0.04 1.64 1.18 2w9vA12 LEU 15 HG 0.00 -0.06 0.04 -0.04 1.64 1.58 2w9vA12 LEU 15 HD13 0.00 0.08 0.10 -0.04 0.93 1.08 2w9vA12 LEU 15 HD23 0.00 -0.02 -0.42 -0.04 0.89 0.40 2w9vA12 LYS 16 H 0.02 0.30 0.10 -0.55 8.42 8.28 2w9vA12 LYS 16 HA 0.02 0.06 0.25 -0.75 4.32 3.89 2w9vA12 LYS 16 HB2 0.03 0.09 -0.28 -0.04 1.87 1.67 2w9vA12 LYS 16 HB3 0.04 0.05 -0.13 -0.04 1.79 1.70 2w9vA12 LYS 16 HG2 0.02 -0.04 -0.27 -0.04 1.46 1.13 2w9vA12 LYS 16 HG3 0.03 -0.02 -0.20 -0.04 1.46 1.23 2w9vA12 LYS 16 HD2 0.04 0.07 0.03 -0.04 1.69 1.79 2w9vA12 LYS 16 HD3 0.04 0.01 -0.01 -0.04 1.68 1.67 2w9vA12 LYS 16 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2w9vA12 LYS 16 HE3 0.02 0.04 -0.05 -0.04 2.99 2.96 2w9vA12 PRO 17 HA 0.01 0.04 0.36 -0.51 4.44 4.34 2w9vA12 PRO 17 HB2 0.01 0.08 -0.12 -0.04 2.28 2.20 2w9vA12 PRO 17 HB3 0.01 0.02 0.06 -0.04 2.02 2.06 2w9vA12 PRO 17 HG2 0.02 -0.01 0.02 -0.04 2.03 2.03 2w9vA12 PRO 17 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 2w9vA12 PRO 17 HD2 0.02 0.06 0.14 -0.04 3.68 3.86 2w9vA12 PRO 17 HD3 0.01 0.15 0.12 -0.04 3.65 3.89 2w9vA12 ALA 18 H 0.01 0.14 0.11 -0.55 8.40 8.11 2w9vA12 ALA 18 HA 0.02 -0.18 -0.10 -0.75 4.34 3.33 2w9vA12 ALA 18 HB3 0.01 0.03 -0.02 -0.04 1.41 1.38 2w9vA12 GLY 19 H 0.05 0.20 0.03 -0.55 8.43 8.17 2w9vA12 GLY 19 HA2 -0.11 0.16 0.84 -0.51 4.01 4.39 2w9vA12 GLY 19 HA3 0.02 0.03 0.23 -0.51 4.01 3.78 2w9vA12 THR 20 H 0.11 0.05 0.08 -0.55 8.28 7.97 2w9vA12 THR 20 HA 0.21 0.13 0.91 -0.75 4.39 4.89 2w9vA12 THR 20 HB 0.08 -0.08 0.09 -0.04 4.32 4.37 2w9vA12 THR 20 HG23 0.07 0.05 -0.06 -0.04 1.22 1.25 2w9vA12 THR 21 H 0.30 0.18 0.08 -0.55 8.28 8.29 2w9vA12 THR 21 HA 0.04 0.16 -0.10 -0.75 4.39 3.74 2w9vA12 THR 21 HB -0.38 0.00 -0.07 -0.04 4.32 3.83 2w9vA12 THR 21 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 2w9vA12 CYS 22 H 0.10 0.02 0.15 -0.55 8.50 8.22 2w9vA12 CYS 22 HA 0.09 0.28 0.85 -0.75 4.58 5.04 2w9vA12 CYS 22 HB2 0.08 0.08 0.07 -0.04 2.97 3.16 2w9vA12 CYS 22 HB3 0.10 -0.03 0.13 -0.04 2.97 3.13 2w9vA12 TRP 23 H 0.19 -0.07 0.01 -0.55 7.97 7.55 2w9vA12 TRP 23 HA -0.02 0.25 0.77 -0.75 4.62 4.87 2w9vA12 TRP 23 HB2 -0.05 0.08 -0.15 -0.04 3.23 3.07 2w9vA12 TRP 23 HB3 -0.06 -0.07 0.13 -0.04 3.23 3.19 2w9vA12 TRP 23 HD1 -0.02 0.08 0.05 -0.04 7.22 7.29 2w9vA12 TRP 23 HE1 -0.01 0.02 -0.03 -0.04 10.20 10.13 2w9vA12 TRP 23 HE3 -0.04 -0.05 0.02 -0.04 7.59 7.48 2w9vA12 TRP 23 HZ2 -0.01 0.02 -0.04 -0.04 7.44 7.37 2w9vA12 TRP 23 HZ3 -0.01 -0.01 -0.01 -0.04 7.13 7.06 2w9vA12 TRP 23 HH2 -0.01 0.01 -0.03 -0.04 7.19 7.12 2w9vA12 ARG 24 H -0.15 0.28 -0.04 -0.55 8.46 7.99 2w9vA12 ARG 24 HA -0.30 0.19 0.75 -0.75 4.34 4.22 2w9vA12 ARG 24 HB2 -0.11 -0.11 -0.12 -0.04 1.90 1.51 2w9vA12 ARG 24 HB3 -0.13 0.08 -0.11 -0.04 1.80 1.60 2w9vA12 ARG 24 HG2 -0.16 -0.15 0.07 -0.04 1.67 1.39 2w9vA12 ARG 24 HG3 -0.17 -0.02 0.09 -0.04 1.67 1.53 2w9vA12 ARG 24 HD2 -0.10 -0.05 -0.04 -0.04 3.22 2.99 2w9vA12 ARG 24 HD3 -0.08 0.03 -0.09 -0.04 3.22 3.04 2w9vA12 THR 25 H -0.28 0.11 0.14 -0.55 8.28 7.70 2w9vA12 THR 25 HA -0.21 0.18 0.56 -0.75 4.39 4.16 2w9vA12 THR 25 HB -0.32 -0.11 -0.00 -0.04 4.32 3.84 2w9vA12 THR 25 HG23 -0.19 0.03 0.05 -0.04 1.22 1.07 2w9vA12 SER 26 H -0.21 -0.13 0.23 -0.55 8.46 7.80 2w9vA12 SER 26 HA -0.08 0.13 0.45 -0.75 4.49 4.23 2w9vA12 SER 26 HB2 -0.09 -0.11 -0.19 -0.04 3.95 3.52 2w9vA12 SER 26 HB3 -0.06 0.02 -0.01 -0.04 3.93 3.84 2w9vA12 VAL 27 H -0.14 -0.08 0.24 -0.55 8.24 7.71 2w9vA12 VAL 27 HA -0.05 0.28 0.95 -0.75 4.13 4.56 2w9vA12 VAL 27 HB -0.03 0.03 0.01 -0.04 2.12 2.09 2w9vA12 VAL 27 HG13 -0.04 -0.00 0.01 -0.04 0.97 0.90 2w9vA12 VAL 27 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 2w9vA12 SER 28 H -0.18 -0.22 0.21 -0.55 8.46 7.72 2w9vA12 SER 28 HA 0.05 0.17 0.62 -0.75 4.49 4.58 2w9vA12 SER 28 HB2 -0.29 -0.08 0.13 -0.04 3.95 3.66 2w9vA12 SER 28 HB3 -0.32 0.21 0.12 -0.04 3.93 3.91 2w9vA12 SER 29 H 0.16 0.19 0.05 -0.55 8.46 8.31 2w9vA12 SER 29 HA -0.12 -0.05 0.35 -0.75 4.49 3.91 2w9vA12 SER 29 HB2 -0.33 -0.05 -0.02 -0.04 3.95 3.51 2w9vA12 SER 29 HB3 -0.19 0.14 0.07 -0.04 3.93 3.92 2w9vA12 HIS 30 H 0.03 0.04 -0.04 -0.55 8.41 7.90 2w9vA12 HIS 30 HA -0.01 0.22 0.84 -0.75 4.63 4.92 2w9vA12 HIS 30 HB2 0.07 -0.18 0.14 -0.04 3.26 3.25 2w9vA12 HIS 30 HB3 0.07 0.19 -0.01 -0.04 3.20 3.41 2w9vA12 HIS 30 HD2 0.09 -0.25 -0.29 -0.04 6.97 6.48 2w9vA12 HIS 30 HE1 0.06 0.02 -0.05 -0.04 7.75 7.74 2w9vA12 TYR 31 H -0.08 0.12 -0.10 -0.55 8.29 7.67 2w9vA12 TYR 31 HA 0.06 -0.07 -0.12 -0.75 4.56 3.67 2w9vA12 TYR 31 HB2 0.03 -0.03 0.08 -0.04 3.06 3.10 2w9vA12 TYR 31 HB3 0.03 0.07 -0.11 -0.04 2.98 2.93 2w9vA12 TYR 31 HD2 0.02 -0.08 -0.16 -0.04 7.15 6.88 2w9vA12 TYR 31 HE2 0.00 -0.01 0.03 -0.04 6.85 6.83 2w9vA12 CYS 32 H 0.18 0.46 -0.13 -0.55 8.50 8.46 2w9vA12 CYS 32 HA 0.10 0.12 0.42 -0.75 4.58 4.48 2w9vA12 CYS 32 HB2 0.09 0.34 0.26 -0.04 2.97 3.62 2w9vA12 CYS 32 HB3 0.06 -0.30 0.19 -0.04 2.97 2.87 2w9vA12 THR 33 H 0.04 0.15 0.21 -0.55 8.28 8.13 2w9vA12 THR 33 HA 0.04 0.25 0.83 -0.75 4.39 4.76 2w9vA12 THR 33 HB 0.04 0.11 0.03 -0.04 4.32 4.45 2w9vA12 THR 33 HG23 -0.01 -0.05 0.04 -0.04 1.22 1.16 2w9vA12 GLY 34 H 0.03 0.05 -0.12 -0.55 8.43 7.85 2w9vA12 GLY 34 HA2 0.02 0.07 0.31 -0.51 4.01 3.89 2w9vA12 GLY 34 HA3 0.02 0.18 0.18 -0.51 4.01 3.88 2w9vA12 ARG 35 H 0.01 -0.13 -0.30 -0.55 8.46 7.48 2w9vA12 ARG 35 HA -0.00 0.24 0.85 -0.75 4.34 4.68 2w9vA12 ARG 35 HB2 -0.01 -0.11 0.01 -0.04 1.90 1.75 2w9vA12 ARG 35 HB3 -0.01 -0.02 -0.03 -0.04 1.80 1.69 2w9vA12 ARG 35 HG2 0.00 0.18 -0.17 -0.04 1.67 1.64 2w9vA12 ARG 35 HG3 -0.01 -0.03 -0.03 -0.04 1.67 1.56 2w9vA12 ARG 35 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.14 2w9vA12 ARG 35 HD3 -0.00 0.05 0.04 -0.04 3.22 3.26 2w9vA12 SER 36 H -0.00 0.04 0.12 -0.55 8.46 8.07 2w9vA12 SER 36 HA -0.00 0.21 0.69 -0.75 4.49 4.63 2w9vA12 SER 36 HB2 -0.02 -0.00 -0.06 -0.04 3.95 3.83 2w9vA12 SER 36 HB3 -0.01 -0.19 0.05 -0.04 3.93 3.74 2w9vA12 CYS 37 H -0.00 0.12 0.02 -0.55 8.50 8.09 2w9vA12 CYS 37 HA 0.01 0.28 -0.02 -0.75 4.58 4.10 2w9vA12 CYS 37 HB2 -0.00 0.01 -0.19 -0.04 2.97 2.74 2w9vA12 CYS 37 HB3 0.00 -0.12 -0.37 -0.04 2.97 2.44 2w9vA12 GLU 38 H -0.01 -0.05 -0.19 -0.55 8.60 7.81 2w9vA12 GLU 38 HA -0.01 0.08 0.39 -0.75 4.29 4.00 2w9vA12 GLU 38 HB2 -0.02 -0.03 0.04 -0.04 2.09 2.04 2w9vA12 GLU 38 HB3 -0.02 0.02 0.04 -0.04 1.99 1.99 2w9vA12 GLU 38 HG2 -0.02 -0.11 -0.11 -0.04 2.34 2.06 2w9vA12 GLU 38 HG3 -0.03 0.04 -0.19 -0.04 2.34 2.11 2w9vA12 CYS 39 H -0.01 0.12 0.02 -0.55 8.50 8.08 2w9vA12 CYS 39 HA 0.02 0.16 0.76 -0.75 4.58 4.77 2w9vA12 CYS 39 HB2 0.05 0.04 0.11 -0.04 2.97 3.13 2w9vA12 CYS 39 HB3 0.04 0.11 -0.02 -0.04 2.97 3.06 2w9vA12 PRO 40 HA 0.02 0.08 0.39 -0.51 4.44 4.42 2w9vA12 PRO 40 HB2 0.05 0.04 -0.02 -0.04 2.28 2.30 2w9vA12 PRO 40 HB3 -0.05 0.03 0.06 -0.04 2.02 2.02 2w9vA12 PRO 40 HG2 -0.11 0.06 -0.05 -0.04 2.03 1.89 2w9vA12 PRO 40 HG3 -0.22 0.06 -0.02 -0.04 2.03 1.81 2w9vA12 PRO 40 HD2 -0.00 0.14 0.10 -0.04 3.68 3.87 2w9vA12 PRO 40 HD3 -0.04 0.07 -0.11 -0.04 3.65 3.53 2w9vA12 SER 41 H 0.16 0.13 0.07 -0.55 8.46 8.27 2w9vA12 SER 41 HA 0.32 0.15 0.55 -0.75 4.49 4.76 2w9vA12 SER 41 HB2 0.15 -0.01 0.20 -0.04 3.95 4.24 2w9vA12 SER 41 HB3 0.20 0.03 0.19 -0.04 3.93 4.30 2w9vA12 TYR 42 H 0.39 0.47 -0.56 -0.55 8.29 8.04 2w9vA12 TYR 42 HA 0.05 0.22 0.87 -0.75 4.56 4.95 2w9vA12 TYR 42 HB2 0.07 -0.05 -0.03 -0.04 3.06 3.00 2w9vA12 TYR 42 HB3 0.05 0.08 0.00 -0.04 2.98 3.07 2w9vA12 TYR 42 HD2 0.04 -0.08 -0.34 -0.04 7.15 6.74 2w9vA12 TYR 42 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.76 2w9vA12 PRO 43 HA -0.15 0.01 0.47 -0.51 4.44 4.25 2w9vA12 PRO 43 HB2 -0.10 -0.02 -0.02 -0.04 2.28 2.10 2w9vA12 PRO 43 HB3 -0.29 0.05 0.10 -0.04 2.02 1.83 2w9vA12 PRO 43 HG2 -0.08 0.03 0.05 -0.04 2.03 1.99 2w9vA12 PRO 43 HG3 -0.08 0.03 0.04 -0.04 2.03 1.98 2w9vA12 PRO 43 HD2 -0.10 0.12 0.24 -0.04 3.68 3.90 2w9vA12 PRO 43 HD3 -0.00 0.14 -0.23 -0.04 3.65 3.53 2w9vA12 GLY 44 H 0.02 0.08 0.09 -0.55 8.43 8.07 2w9vA12 GLY 44 HA2 0.11 0.02 0.20 -0.51 4.01 3.83 2w9vA12 GLY 44 HA3 0.07 0.17 0.22 -0.51 4.01 3.96