============================================================================= 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 -2.464 -6.766 -5.512 -99.200 -91.000 TRP6 23 1.020 -2.411 -8.949 -4.619 -99.200 -91.000 HIS 30 0.900 -2.238 -7.140 -0.130 -99.200 -91.000 TYR 31 0.840 -8.906 -1.930 2.667 -99.200 -91.000 TYR 42 0.840 -2.948 -10.490 8.928 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w9wA8 ALA 1 HA 0.00 -0.07 0.20 -0.75 4.34 3.72 2w9wA8 ALA 1 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 2w9wA8 MET 2 H 0.00 0.16 0.02 -0.55 8.47 8.11 2w9wA8 MET 2 HA 0.00 0.23 0.76 -0.75 4.52 4.76 2w9wA8 MET 2 HB2 0.00 0.02 0.02 -0.04 2.15 2.15 2w9wA8 MET 2 HB3 0.00 -0.02 0.12 -0.04 2.03 2.09 2w9wA8 MET 2 HG2 0.00 0.04 0.09 -0.04 2.63 2.72 2w9wA8 MET 2 HG3 0.00 0.02 0.02 -0.04 2.56 2.57 2w9wA8 MET 2 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2w9wA8 ASP 3 H 0.00 0.05 -0.48 -0.55 8.40 7.43 2w9wA8 ASP 3 HA 0.00 0.17 0.62 -0.75 4.63 4.66 2w9wA8 ASP 3 HB2 0.00 -0.17 0.12 -0.04 2.71 2.62 2w9wA8 ASP 3 HB3 0.00 0.06 0.02 -0.04 2.70 2.74 2w9wA8 CYS 4 H 0.00 -0.11 0.03 -0.55 8.50 7.88 2w9wA8 CYS 4 HA 0.00 0.22 0.53 -0.75 4.58 4.58 2w9wA8 CYS 4 HB2 0.00 -0.15 -0.11 -0.04 2.97 2.67 2w9wA8 CYS 4 HB3 0.00 0.07 -0.09 -0.04 2.97 2.91 2w9wA8 THR 5 H 0.00 -0.09 0.09 -0.55 8.28 7.73 2w9wA8 THR 5 HA -0.00 -0.06 0.42 -0.75 4.39 3.99 2w9wA8 THR 5 HB 0.00 -0.05 0.05 -0.04 4.32 4.28 2w9wA8 THR 5 HG23 0.00 -0.05 -0.16 -0.04 1.22 0.97 2w9wA8 THR 6 H -0.00 0.04 0.09 -0.55 8.28 7.86 2w9wA8 THR 6 HA -0.00 0.22 0.56 -0.75 4.39 4.42 2w9wA8 THR 6 HB -0.01 0.07 -0.01 -0.04 4.32 4.32 2w9wA8 THR 6 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.09 2w9wA8 GLY 7 H -0.00 0.40 0.18 -0.55 8.43 8.47 2w9wA8 GLY 7 HA2 -0.00 0.07 0.43 -0.51 4.01 4.00 2w9wA8 GLY 7 HA3 -0.02 0.05 0.35 -0.51 4.01 3.88 2w9wA8 PRO 8 HA 0.02 0.09 0.43 -0.51 4.44 4.47 2w9wA8 PRO 8 HB2 0.08 -0.12 -0.08 -0.04 2.28 2.11 2w9wA8 PRO 8 HB3 0.07 0.19 0.16 -0.04 2.02 2.40 2w9wA8 PRO 8 HG2 -0.08 -0.02 0.06 -0.04 2.03 1.94 2w9wA8 PRO 8 HG3 -0.11 0.03 0.10 -0.04 2.03 2.01 2w9wA8 PRO 8 HD2 -0.01 0.14 0.25 -0.04 3.68 4.01 2w9wA8 PRO 8 HD3 -0.06 0.11 0.22 -0.04 3.65 3.88 2w9wA8 CYS 9 H 0.04 0.07 -0.33 -0.55 8.50 7.73 2w9wA8 CYS 9 HA 0.06 0.14 0.58 -0.75 4.58 4.60 2w9wA8 CYS 9 HB2 0.06 -0.03 0.07 -0.04 2.97 3.04 2w9wA8 CYS 9 HB3 0.04 0.01 0.05 -0.04 2.97 3.02 2w9wA8 CYS 10 H 0.02 0.10 -0.22 -0.55 8.50 7.85 2w9wA8 CYS 10 HA 0.02 0.27 0.93 -0.75 4.58 5.05 2w9wA8 CYS 10 HB2 0.01 -0.15 0.03 -0.04 2.97 2.82 2w9wA8 CYS 10 HB3 0.01 0.03 -0.26 -0.04 2.97 2.71 2w9wA8 ARG 11 H 0.01 0.21 0.15 -0.55 8.46 8.28 2w9wA8 ARG 11 HA 0.01 0.23 0.72 -0.75 4.34 4.55 2w9wA8 ARG 11 HB2 0.02 0.07 0.10 -0.04 1.90 2.04 2w9wA8 ARG 11 HB3 0.01 -0.16 0.15 -0.04 1.80 1.77 2w9wA8 ARG 11 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.56 2w9wA8 ARG 11 HG3 0.01 0.07 0.03 -0.04 1.67 1.74 2w9wA8 ARG 11 HD2 0.02 0.06 -0.01 -0.04 3.22 3.24 2w9wA8 ARG 11 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 2w9wA8 GLN 12 H 0.01 -0.03 0.18 -0.55 8.47 8.08 2w9wA8 GLN 12 HA 0.00 0.26 0.89 -0.75 4.36 4.76 2w9wA8 GLN 12 HB2 0.01 -0.07 0.11 -0.04 2.15 2.15 2w9wA8 GLN 12 HB3 0.00 0.03 0.02 -0.04 2.02 2.03 2w9wA8 GLN 12 HG2 0.00 0.00 0.00 -0.04 2.40 2.37 2w9wA8 GLN 12 HG3 0.01 0.11 -0.08 -0.04 2.39 2.38 2w9wA8 GLN 12 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 2w9wA8 GLN 12 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 2w9wA8 CYS 13 H 0.01 -0.14 0.14 -0.55 8.50 7.95 2w9wA8 CYS 13 HA 0.01 0.11 0.31 -0.75 4.58 4.25 2w9wA8 CYS 13 HB2 0.00 0.21 -0.02 -0.04 2.97 3.12 2w9wA8 CYS 13 HB3 0.01 -0.11 -0.08 -0.04 2.97 2.75 2w9wA8 LYS 14 H 0.01 -0.10 0.18 -0.55 8.42 7.96 2w9wA8 LYS 14 HA 0.01 0.18 0.58 -0.75 4.32 4.33 2w9wA8 LYS 14 HB2 0.01 -0.12 0.13 -0.04 1.87 1.85 2w9wA8 LYS 14 HB3 0.01 0.15 0.01 -0.04 1.79 1.92 2w9wA8 LYS 14 HG2 0.01 0.01 -0.02 -0.04 1.46 1.41 2w9wA8 LYS 14 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 2w9wA8 LYS 14 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2w9wA8 LYS 14 HD3 0.01 0.04 0.02 -0.04 1.68 1.71 2w9wA8 LYS 14 HE2 0.01 -0.08 0.11 -0.04 2.99 2.99 2w9wA8 LYS 14 HE3 0.01 0.06 0.02 -0.04 2.99 3.04 2w9wA8 LEU 15 H 0.01 0.13 0.11 -0.55 8.37 8.08 2w9wA8 LEU 15 HA 0.02 0.17 0.61 -0.75 4.35 4.40 2w9wA8 LEU 15 HB2 0.03 0.03 -0.22 -0.04 1.64 1.44 2w9wA8 LEU 15 HB3 0.02 -0.00 -0.22 -0.04 1.64 1.40 2w9wA8 LEU 15 HG 0.02 -0.03 -0.02 -0.04 1.64 1.57 2w9wA8 LEU 15 HD13 0.02 -0.00 -0.41 -0.04 0.93 0.49 2w9wA8 LEU 15 HD23 0.01 0.01 -0.07 -0.04 0.89 0.81 2w9wA8 LYS 16 H 0.03 0.39 0.13 -0.55 8.42 8.42 2w9wA8 LYS 16 HA 0.03 0.02 0.39 -0.75 4.32 4.01 2w9wA8 LYS 16 HB2 0.05 -0.06 0.20 -0.04 1.87 2.02 2w9wA8 LYS 16 HB3 0.05 0.03 0.00 -0.04 1.79 1.83 2w9wA8 LYS 16 HG2 0.04 -0.06 0.05 -0.04 1.46 1.45 2w9wA8 LYS 16 HG3 0.03 -0.07 0.08 -0.04 1.46 1.46 2w9wA8 LYS 16 HD2 0.05 -0.02 0.23 -0.04 1.69 1.91 2w9wA8 LYS 16 HD3 0.05 0.07 0.05 -0.04 1.68 1.80 2w9wA8 LYS 16 HE2 0.04 0.15 0.02 -0.04 2.99 3.16 2w9wA8 LYS 16 HE3 0.03 -0.13 -0.00 -0.04 2.99 2.85 2w9wA8 PRO 17 HA 0.02 0.04 0.36 -0.51 4.44 4.35 2w9wA8 PRO 17 HB2 0.03 0.04 -0.13 -0.04 2.28 2.19 2w9wA8 PRO 17 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 2w9wA8 PRO 17 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 2w9wA8 PRO 17 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 2w9wA8 PRO 17 HD2 0.04 0.08 0.16 -0.04 3.68 3.92 2w9wA8 PRO 17 HD3 0.03 0.13 0.20 -0.04 3.65 3.97 2w9wA8 ALA 18 H 0.02 0.12 0.09 -0.55 8.40 8.08 2w9wA8 ALA 18 HA 0.03 -0.15 -0.04 -0.75 4.34 3.43 2w9wA8 ALA 18 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40 2w9wA8 GLY 19 H 0.06 0.67 0.52 -0.55 8.43 9.13 2w9wA8 GLY 19 HA2 -0.00 0.14 0.84 -0.51 4.01 4.48 2w9wA8 GLY 19 HA3 -0.00 -0.05 0.28 -0.51 4.01 3.73 2w9wA8 THR 20 H 0.11 0.33 0.24 -0.55 8.28 8.41 2w9wA8 THR 20 HA 0.17 0.14 0.98 -0.75 4.39 4.92 2w9wA8 THR 20 HB 0.08 0.01 0.03 -0.04 4.32 4.39 2w9wA8 THR 20 HG23 0.06 -0.02 0.00 -0.04 1.22 1.22 2w9wA8 THR 21 H 0.13 0.16 0.17 -0.55 8.28 8.20 2w9wA8 THR 21 HA -0.10 0.03 0.47 -0.75 4.39 4.03 2w9wA8 THR 21 HB -0.49 0.09 0.21 -0.04 4.32 4.09 2w9wA8 THR 21 HG23 -0.03 -0.02 0.07 -0.04 1.22 1.20 2w9wA8 CYS 22 H 0.09 -0.02 -0.03 -0.55 8.50 7.99 2w9wA8 CYS 22 HA 0.08 0.35 0.70 -0.75 4.58 4.97 2w9wA8 CYS 22 HB2 0.11 -0.08 -0.21 -0.04 2.97 2.75 2w9wA8 CYS 22 HB3 0.11 0.02 -0.02 -0.04 2.97 3.04 2w9wA8 TRP 23 H 0.19 -0.03 0.11 -0.55 7.97 7.69 2w9wA8 TRP 23 HA -0.09 0.26 0.88 -0.75 4.62 4.92 2w9wA8 TRP 23 HB2 -0.15 0.04 -0.11 -0.04 3.23 2.97 2w9wA8 TRP 23 HB3 -0.47 -0.05 0.00 -0.04 3.23 2.67 2w9wA8 TRP 23 HD1 -0.10 0.05 0.13 -0.04 7.22 7.26 2w9wA8 TRP 23 HE1 -0.09 0.03 -0.02 -0.04 10.20 10.08 2w9wA8 TRP 23 HE3 -1.82 -0.01 -0.18 -0.04 7.59 5.54 2w9wA8 TRP 23 HZ2 -0.08 -0.02 -0.03 -0.04 7.44 7.27 2w9wA8 TRP 23 HZ3 -0.12 0.02 -0.13 -0.04 7.13 6.85 2w9wA8 TRP 23 HH2 -0.07 -0.02 -0.06 -0.04 7.19 7.01 2w9wA8 LYS 24 H -0.21 0.25 0.11 -0.55 8.42 8.02 2w9wA8 LYS 24 HA -0.46 0.09 0.99 -0.75 4.32 4.18 2w9wA8 LYS 24 HB2 -0.13 -0.00 -0.15 -0.04 1.87 1.55 2w9wA8 LYS 24 HB3 -0.16 0.00 0.06 -0.04 1.79 1.65 2w9wA8 LYS 24 HG2 -0.20 0.02 0.05 -0.04 1.46 1.29 2w9wA8 LYS 24 HG3 -0.12 -0.00 -0.05 -0.04 1.46 1.25 2w9wA8 LYS 24 HD2 -0.15 -0.05 -0.22 -0.04 1.69 1.23 2w9wA8 LYS 24 HD3 -0.26 0.11 -0.23 -0.04 1.68 1.25 2w9wA8 LYS 24 HE2 -0.14 -0.01 -0.06 -0.04 2.99 2.74 2w9wA8 LYS 24 HE3 -0.10 -0.03 -0.07 -0.04 2.99 2.75 2w9wA8 THR 25 H -0.67 0.42 0.17 -0.55 8.28 7.65 2w9wA8 THR 25 HA -0.39 0.17 0.98 -0.75 4.39 4.40 2w9wA8 THR 25 HB -0.58 -0.19 0.12 -0.04 4.32 3.63 2w9wA8 THR 25 HG23 -0.11 -0.01 0.10 -0.04 1.22 1.16 2w9wA8 SER 26 H -0.15 0.16 0.17 -0.55 8.46 8.09 2w9wA8 SER 26 HA -0.11 0.11 0.38 -0.75 4.49 4.12 2w9wA8 SER 26 HB2 -0.06 0.02 0.13 -0.04 3.95 3.99 2w9wA8 SER 26 HB3 -0.06 -0.03 0.09 -0.04 3.93 3.89 2w9wA8 VAL 27 H -0.14 -0.02 -0.20 -0.55 8.24 7.33 2w9wA8 VAL 27 HA -0.06 0.14 0.58 -0.75 4.13 4.04 2w9wA8 VAL 27 HB -0.03 0.03 0.02 -0.04 2.12 2.10 2w9wA8 VAL 27 HG13 -0.02 -0.02 -0.01 -0.04 0.97 0.88 2w9wA8 VAL 27 HG23 -0.09 -0.04 -0.03 -0.04 0.95 0.75 2w9wA8 SER 28 H -0.26 0.03 -0.20 -0.55 8.46 7.48 2w9wA8 SER 28 HA -0.12 0.10 0.35 -0.75 4.49 4.07 2w9wA8 SER 28 HB2 -0.05 0.13 -0.35 -0.04 3.95 3.63 2w9wA8 SER 28 HB3 -0.07 -0.02 -0.14 -0.04 3.93 3.66 2w9wA8 SER 29 H -0.12 0.19 0.20 -0.55 8.46 8.19 2w9wA8 SER 29 HA -0.51 0.02 0.93 -0.75 4.49 4.17 2w9wA8 SER 29 HB2 -0.27 0.12 0.15 -0.04 3.95 3.92 2w9wA8 SER 29 HB3 -0.28 0.14 0.45 -0.04 3.93 4.20 2w9wA8 HIS 30 H -0.08 0.74 0.42 -0.55 8.41 8.95 2w9wA8 HIS 30 HA 0.05 0.34 0.91 -0.75 4.63 5.18 2w9wA8 HIS 30 HB2 0.22 -0.20 0.18 -0.04 3.26 3.42 2w9wA8 HIS 30 HB3 0.14 -0.07 0.14 -0.04 3.20 3.36 2w9wA8 HIS 30 HD2 0.15 0.26 -0.54 -0.04 6.97 6.80 2w9wA8 HIS 30 HE1 0.11 0.00 -0.07 -0.04 7.75 7.75 2w9wA8 TYR 31 H 0.18 0.23 0.11 -0.55 8.29 8.25 2w9wA8 TYR 31 HA 0.08 0.05 0.60 -0.75 4.56 4.55 2w9wA8 TYR 31 HB2 0.05 -0.03 -0.09 -0.04 3.06 2.94 2w9wA8 TYR 31 HB3 0.04 0.01 -0.15 -0.04 2.98 2.83 2w9wA8 TYR 31 HD2 0.04 0.01 -0.13 -0.04 7.15 7.04 2w9wA8 TYR 31 HE2 0.02 -0.02 0.00 -0.04 6.85 6.81 2w9wA8 CYS 32 H 0.19 0.78 0.15 -0.55 8.50 9.07 2w9wA8 CYS 32 HA 0.10 0.08 0.72 -0.75 4.58 4.74 2w9wA8 CYS 32 HB2 0.10 0.01 0.11 -0.04 2.97 3.15 2w9wA8 CYS 32 HB3 0.09 0.09 0.12 -0.04 2.97 3.23 2w9wA8 THR 33 H 0.06 0.22 0.20 -0.55 8.28 8.22 2w9wA8 THR 33 HA 0.04 0.13 0.75 -0.75 4.39 4.55 2w9wA8 THR 33 HB 0.03 0.06 0.07 -0.04 4.32 4.44 2w9wA8 THR 33 HG23 0.03 -0.03 0.04 -0.04 1.22 1.22 2w9wA8 GLY 34 H 0.05 0.12 -0.55 -0.55 8.43 7.50 2w9wA8 GLY 34 HA2 0.03 -0.03 0.26 -0.51 4.01 3.76 2w9wA8 GLY 34 HA3 0.03 0.26 0.12 -0.51 4.01 3.91 2w9wA8 ARG 35 H 0.03 -0.13 -0.49 -0.55 8.46 7.31 2w9wA8 ARG 35 HA 0.01 0.23 0.84 -0.75 4.34 4.67 2w9wA8 ARG 35 HB2 0.02 -0.10 -0.01 -0.04 1.90 1.77 2w9wA8 ARG 35 HB3 0.02 -0.00 -0.06 -0.04 1.80 1.71 2w9wA8 ARG 35 HG2 0.01 0.06 -0.01 -0.04 1.67 1.69 2w9wA8 ARG 35 HG3 0.01 0.09 -0.05 -0.04 1.67 1.68 2w9wA8 ARG 35 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2w9wA8 ARG 35 HD3 0.01 -0.00 0.00 -0.04 3.22 3.18 2w9wA8 SER 36 H 0.03 0.04 0.05 -0.55 8.46 8.03 2w9wA8 SER 36 HA 0.02 0.19 0.39 -0.75 4.49 4.33 2w9wA8 SER 36 HB2 0.01 -0.16 0.10 -0.04 3.95 3.86 2w9wA8 SER 36 HB3 0.01 0.22 -0.05 -0.04 3.93 4.08 2w9wA8 CYS 37 H 0.02 0.21 0.06 -0.55 8.50 8.24 2w9wA8 CYS 37 HA 0.03 0.04 0.35 -0.75 4.58 4.25 2w9wA8 CYS 37 HB2 0.01 0.07 -0.03 -0.04 2.97 2.98 2w9wA8 CYS 37 HB3 0.01 0.05 -0.23 -0.04 2.97 2.76 2w9wA8 GLU 38 H 0.02 0.01 -0.19 -0.55 8.60 7.89 2w9wA8 GLU 38 HA 0.01 0.02 0.44 -0.75 4.29 4.01 2w9wA8 GLU 38 HB2 0.01 0.11 -0.03 -0.04 2.09 2.15 2w9wA8 GLU 38 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 2w9wA8 GLU 38 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 2w9wA8 GLU 38 HG3 0.02 -0.03 0.00 -0.04 2.34 2.29 2w9wA8 CYS 39 H 0.05 0.08 0.25 -0.55 8.50 8.32 2w9wA8 CYS 39 HA 0.08 0.04 0.41 -0.75 4.58 4.36 2w9wA8 CYS 39 HB2 0.21 -0.00 0.10 -0.04 2.97 3.24 2w9wA8 CYS 39 HB3 0.26 -0.00 0.07 -0.04 2.97 3.26 2w9wA8 PRO 40 HA 0.04 0.11 0.41 -0.51 4.44 4.49 2w9wA8 PRO 40 HB2 0.13 -0.10 0.12 -0.04 2.28 2.39 2w9wA8 PRO 40 HB3 0.07 0.05 0.16 -0.04 2.02 2.26 2w9wA8 PRO 40 HG2 -0.02 0.00 0.10 -0.04 2.03 2.07 2w9wA8 PRO 40 HG3 0.09 0.27 0.21 -0.04 2.03 2.55 2w9wA8 PRO 40 HD2 0.05 -0.08 0.17 -0.04 3.68 3.78 2w9wA8 PRO 40 HD3 0.07 0.12 0.25 -0.04 3.65 4.05 2w9wA8 SER 41 H 0.14 0.13 0.09 -0.55 8.46 8.28 2w9wA8 SER 41 HA -0.15 0.24 0.80 -0.75 4.49 4.63 2w9wA8 SER 41 HB2 -0.44 -0.01 0.17 -0.04 3.95 3.64 2w9wA8 SER 41 HB3 -0.17 0.03 0.13 -0.04 3.93 3.87 2w9wA8 TYR 42 H -0.01 0.21 -0.37 -0.55 8.29 7.57 2w9wA8 TYR 42 HA 0.01 0.23 0.69 -0.75 4.56 4.74 2w9wA8 TYR 42 HB2 0.00 -0.07 -0.03 -0.04 3.06 2.93 2w9wA8 TYR 42 HB3 0.02 -0.01 0.06 -0.04 2.98 3.01 2w9wA8 TYR 42 HD2 -0.00 -0.11 -0.09 -0.04 7.15 6.91 2w9wA8 TYR 42 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.78 2w9wA8 PRO 43 HA 0.13 0.32 0.43 -0.51 4.44 4.81 2w9wA8 PRO 43 HB2 0.11 0.00 -0.02 -0.04 2.28 2.33 2w9wA8 PRO 43 HB3 0.08 0.03 0.13 -0.04 2.02 2.22 2w9wA8 PRO 43 HG2 0.09 0.04 0.08 -0.04 2.03 2.20 2w9wA8 PRO 43 HG3 0.07 0.07 0.08 -0.04 2.03 2.21 2w9wA8 PRO 43 HD2 0.19 0.07 0.19 -0.04 3.68 4.09 2w9wA8 PRO 43 HD3 0.09 0.18 0.18 -0.04 3.65 4.05 2w9wA8 GLY 44 H 0.18 -0.03 -0.58 -0.55 8.43 7.45 2w9wA8 GLY 44 HA2 0.28 0.14 0.19 -0.51 4.01 4.11 2w9wA8 GLY 44 HA3 0.30 0.09 0.05 -0.51 4.01 3.94