============================================================================= 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 -1.952 -7.147 -5.057 -99.200 -91.000 TRP6 23 1.020 -1.952 -9.364 -4.248 -99.200 -91.000 HIS 30 0.900 -2.881 -8.074 0.289 -99.200 -91.000 TYR 31 0.840 -9.124 -2.660 1.675 -99.200 -91.000 TYR 42 0.840 -4.159 -8.460 8.364 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w9wA12 ALA 1 HA -0.01 -0.04 0.20 -0.75 4.34 3.74 2w9wA12 ALA 1 HB3 -0.01 0.01 0.03 -0.04 1.41 1.41 2w9wA12 MET 2 H -0.00 -0.05 0.10 -0.55 8.47 7.97 2w9wA12 MET 2 HA -0.00 0.10 0.44 -0.75 4.52 4.30 2w9wA12 MET 2 HB2 -0.00 -0.02 0.01 -0.04 2.15 2.09 2w9wA12 MET 2 HB3 -0.00 0.26 0.11 -0.04 2.03 2.35 2w9wA12 MET 2 HG2 -0.00 -0.12 -0.25 -0.04 2.63 2.21 2w9wA12 MET 2 HG3 -0.00 -0.01 -0.08 -0.04 2.56 2.43 2w9wA12 MET 2 HE3 -0.00 0.02 -0.10 -0.04 2.10 1.98 2w9wA12 ASP 3 H -0.00 0.11 0.12 -0.55 8.40 8.08 2w9wA12 ASP 3 HA -0.00 0.17 0.61 -0.75 4.63 4.66 2w9wA12 ASP 3 HB2 -0.00 0.00 -0.24 -0.04 2.71 2.43 2w9wA12 ASP 3 HB3 -0.00 0.00 0.13 -0.04 2.70 2.78 2w9wA12 CYS 4 H -0.00 0.04 0.06 -0.55 8.50 8.05 2w9wA12 CYS 4 HA -0.00 0.15 0.83 -0.75 4.58 4.80 2w9wA12 CYS 4 HB2 -0.00 -0.15 0.05 -0.04 2.97 2.83 2w9wA12 CYS 4 HB3 -0.00 0.43 0.13 -0.04 2.97 3.49 2w9wA12 THR 5 H -0.00 0.23 0.13 -0.55 8.28 8.08 2w9wA12 THR 5 HA -0.01 -0.01 0.53 -0.75 4.39 4.15 2w9wA12 THR 5 HB -0.01 -0.04 -0.06 -0.04 4.32 4.17 2w9wA12 THR 5 HG23 -0.01 -0.00 0.00 -0.04 1.22 1.17 2w9wA12 THR 6 H -0.01 0.10 0.22 -0.55 8.28 8.04 2w9wA12 THR 6 HA -0.01 0.16 0.67 -0.75 4.39 4.46 2w9wA12 THR 6 HB -0.01 -0.05 0.08 -0.04 4.32 4.30 2w9wA12 THR 6 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.14 2w9wA12 GLY 7 H -0.01 0.31 0.09 -0.55 8.43 8.28 2w9wA12 GLY 7 HA2 -0.02 0.08 0.60 -0.51 4.01 4.15 2w9wA12 GLY 7 HA3 -0.03 0.05 0.25 -0.51 4.01 3.78 2w9wA12 PRO 8 HA -0.01 0.09 0.38 -0.51 4.44 4.39 2w9wA12 PRO 8 HB2 -0.03 0.04 -0.05 -0.04 2.28 2.20 2w9wA12 PRO 8 HB3 -0.02 0.07 0.07 -0.04 2.02 2.10 2w9wA12 PRO 8 HG2 -0.13 -0.00 0.05 -0.04 2.03 1.91 2w9wA12 PRO 8 HG3 -0.08 0.05 0.07 -0.04 2.03 2.03 2w9wA12 PRO 8 HD2 -0.06 0.13 0.05 -0.04 3.68 3.77 2w9wA12 PRO 8 HD3 -0.05 0.11 0.14 -0.04 3.65 3.81 2w9wA12 CYS 9 H -0.01 0.17 -0.52 -0.55 8.50 7.59 2w9wA12 CYS 9 HA 0.01 0.19 0.77 -0.75 4.58 4.80 2w9wA12 CYS 9 HB2 0.01 0.15 -0.01 -0.04 2.97 3.07 2w9wA12 CYS 9 HB3 0.00 -0.05 0.17 -0.04 2.97 3.06 2w9wA12 CYS 10 H -0.00 0.54 -0.47 -0.55 8.50 8.02 2w9wA12 CYS 10 HA 0.00 0.06 0.66 -0.75 4.58 4.55 2w9wA12 CYS 10 HB2 -0.01 -0.18 -0.34 -0.04 2.97 2.40 2w9wA12 CYS 10 HB3 -0.00 0.05 -0.11 -0.04 2.97 2.87 2w9wA12 ARG 11 H 0.00 0.18 0.04 -0.55 8.46 8.13 2w9wA12 ARG 11 HA 0.00 0.13 0.40 -0.75 4.34 4.11 2w9wA12 ARG 11 HB2 0.00 0.03 0.08 -0.04 1.90 1.98 2w9wA12 ARG 11 HB3 0.00 -0.15 0.09 -0.04 1.80 1.70 2w9wA12 ARG 11 HG2 0.00 0.04 -0.03 -0.04 1.67 1.64 2w9wA12 ARG 11 HG3 0.00 0.03 0.05 -0.04 1.67 1.71 2w9wA12 ARG 11 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 2w9wA12 ARG 11 HD3 0.00 -0.06 -0.06 -0.04 3.22 3.06 2w9wA12 GLN 12 H -0.00 0.03 -0.25 -0.55 8.47 7.69 2w9wA12 GLN 12 HA -0.00 0.06 0.24 -0.75 4.36 3.89 2w9wA12 GLN 12 HB2 -0.00 -0.08 -0.44 -0.04 2.15 1.59 2w9wA12 GLN 12 HB3 -0.00 -0.04 -0.10 -0.04 2.02 1.84 2w9wA12 GLN 12 HG2 -0.00 0.05 0.26 -0.04 2.40 2.67 2w9wA12 GLN 12 HG3 -0.00 -0.02 0.12 -0.04 2.39 2.45 2w9wA12 GLN 12 HE21 -0.00 0.00 0.09 -0.04 6.97 7.02 2w9wA12 GLN 12 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 2w9wA12 CYS 13 H -0.00 -0.16 0.11 -0.55 8.50 7.91 2w9wA12 CYS 13 HA -0.00 0.12 0.78 -0.75 4.58 4.72 2w9wA12 CYS 13 HB2 -0.00 -0.07 0.05 -0.04 2.97 2.91 2w9wA12 CYS 13 HB3 -0.00 0.04 0.03 -0.04 2.97 3.00 2w9wA12 LYS 14 H 0.00 -0.12 0.18 -0.55 8.42 7.92 2w9wA12 LYS 14 HA 0.00 0.20 0.66 -0.75 4.32 4.43 2w9wA12 LYS 14 HB2 0.00 -0.09 0.11 -0.04 1.87 1.85 2w9wA12 LYS 14 HB3 0.00 0.11 0.04 -0.04 1.79 1.90 2w9wA12 LYS 14 HG2 0.00 0.04 0.03 -0.04 1.46 1.49 2w9wA12 LYS 14 HG3 0.00 0.07 0.04 -0.04 1.46 1.53 2w9wA12 LYS 14 HD2 0.00 -0.05 -0.10 -0.04 1.69 1.50 2w9wA12 LYS 14 HD3 0.00 -0.03 0.02 -0.04 1.68 1.62 2w9wA12 LYS 14 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 2w9wA12 LYS 14 HE3 0.00 0.02 -0.00 -0.04 2.99 2.96 2w9wA12 LEU 15 H 0.00 0.19 0.15 -0.55 8.37 8.17 2w9wA12 LEU 15 HA 0.00 0.28 1.02 -0.75 4.35 4.89 2w9wA12 LEU 15 HB2 0.01 0.08 -0.13 -0.04 1.64 1.56 2w9wA12 LEU 15 HB3 0.00 -0.02 -0.25 -0.04 1.64 1.33 2w9wA12 LEU 15 HG 0.01 0.03 -0.15 -0.04 1.64 1.48 2w9wA12 LEU 15 HD13 0.01 -0.00 -0.42 -0.04 0.93 0.48 2w9wA12 LEU 15 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.78 2w9wA12 LYS 16 H 0.01 0.47 0.11 -0.55 8.42 8.46 2w9wA12 LYS 16 HA 0.01 0.04 0.35 -0.75 4.32 3.97 2w9wA12 LYS 16 HB2 0.02 -0.06 -0.02 -0.04 1.87 1.78 2w9wA12 LYS 16 HB3 0.02 0.03 0.06 -0.04 1.79 1.86 2w9wA12 LYS 16 HG2 0.01 -0.06 -0.09 -0.04 1.46 1.27 2w9wA12 LYS 16 HG3 0.01 0.05 -0.03 -0.04 1.46 1.44 2w9wA12 LYS 16 HD2 0.01 -0.01 -0.11 -0.04 1.69 1.54 2w9wA12 LYS 16 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.61 2w9wA12 LYS 16 HE2 0.01 -0.09 -0.10 -0.04 2.99 2.76 2w9wA12 LYS 16 HE3 0.01 0.18 0.06 -0.04 2.99 3.20 2w9wA12 PRO 17 HA 0.02 0.07 0.42 -0.51 4.44 4.44 2w9wA12 PRO 17 HB2 0.03 0.12 -0.11 -0.04 2.28 2.28 2w9wA12 PRO 17 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2w9wA12 PRO 17 HG2 0.03 0.02 -0.01 -0.04 2.03 2.02 2w9wA12 PRO 17 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 2w9wA12 PRO 17 HD2 0.02 0.05 0.19 -0.04 3.68 3.89 2w9wA12 PRO 17 HD3 0.02 0.15 0.17 -0.04 3.65 3.94 2w9wA12 ALA 18 H 0.02 0.14 0.13 -0.55 8.40 8.14 2w9wA12 ALA 18 HA 0.04 -0.08 0.24 -0.75 4.34 3.79 2w9wA12 ALA 18 HB3 0.03 0.03 -0.10 -0.04 1.41 1.32 2w9wA12 GLY 19 H 0.08 0.56 0.49 -0.55 8.43 9.01 2w9wA12 GLY 19 HA2 0.07 0.17 0.93 -0.51 4.01 4.67 2w9wA12 GLY 19 HA3 0.10 0.00 0.36 -0.51 4.01 3.96 2w9wA12 THR 20 H 0.11 0.08 0.31 -0.55 8.28 8.23 2w9wA12 THR 20 HA 0.09 0.20 0.84 -0.75 4.39 4.77 2w9wA12 THR 20 HB 0.05 -0.06 0.02 -0.04 4.32 4.28 2w9wA12 THR 20 HG23 0.02 0.02 0.00 -0.04 1.22 1.22 2w9wA12 THR 21 H -0.02 0.16 0.16 -0.55 8.28 8.04 2w9wA12 THR 21 HA -0.37 0.24 0.99 -0.75 4.39 4.50 2w9wA12 THR 21 HB -0.16 -0.01 -0.01 -0.04 4.32 4.10 2w9wA12 THR 21 HG23 -0.76 0.04 0.01 -0.04 1.22 0.47 2w9wA12 CYS 22 H -0.06 0.24 0.07 -0.55 8.50 8.21 2w9wA12 CYS 22 HA 0.02 0.22 0.78 -0.75 4.58 4.84 2w9wA12 CYS 22 HB2 0.04 -0.01 -0.24 -0.04 2.97 2.72 2w9wA12 CYS 22 HB3 0.03 -0.01 -0.19 -0.04 2.97 2.76 2w9wA12 TRP 23 H 0.10 0.15 0.07 -0.55 7.97 7.75 2w9wA12 TRP 23 HA -0.12 0.26 0.92 -0.75 4.62 4.93 2w9wA12 TRP 23 HB2 -0.17 0.04 -0.02 -0.04 3.23 3.04 2w9wA12 TRP 23 HB3 -0.44 -0.25 0.05 -0.04 3.23 2.55 2w9wA12 TRP 23 HD1 -0.09 0.15 0.08 -0.04 7.22 7.32 2w9wA12 TRP 23 HE1 -0.07 0.05 -0.00 -0.04 10.20 10.14 2w9wA12 TRP 23 HE3 -1.49 -0.03 -0.07 -0.04 7.59 5.97 2w9wA12 TRP 23 HZ2 -0.05 0.04 -0.01 -0.04 7.44 7.37 2w9wA12 TRP 23 HZ3 -0.05 0.07 -0.06 -0.04 7.13 7.04 2w9wA12 TRP 23 HH2 -0.02 0.04 -0.02 -0.04 7.19 7.14 2w9wA12 LYS 24 H -0.67 0.23 0.04 -0.55 8.42 7.46 2w9wA12 LYS 24 HA -0.38 -0.17 0.51 -0.75 4.32 3.52 2w9wA12 LYS 24 HB2 -0.18 0.32 0.02 -0.04 1.87 1.98 2w9wA12 LYS 24 HB3 -0.17 0.04 -0.07 -0.04 1.79 1.56 2w9wA12 LYS 24 HG2 -0.18 -0.13 -0.21 -0.04 1.46 0.90 2w9wA12 LYS 24 HG3 -0.13 0.05 0.03 -0.04 1.46 1.37 2w9wA12 LYS 24 HD2 -0.10 0.01 -0.05 -0.04 1.69 1.51 2w9wA12 LYS 24 HD3 -0.08 -0.02 -0.04 -0.04 1.68 1.50 2w9wA12 LYS 24 HE2 -0.07 0.02 -0.02 -0.04 2.99 2.88 2w9wA12 LYS 24 HE3 -0.13 0.06 -0.05 -0.04 2.99 2.84 2w9wA12 THR 25 H -0.54 -0.09 0.07 -0.55 8.28 7.17 2w9wA12 THR 25 HA -0.26 0.22 0.61 -0.75 4.39 4.20 2w9wA12 THR 25 HB -0.54 -0.01 0.16 -0.04 4.32 3.89 2w9wA12 THR 25 HG23 -0.18 0.03 0.06 -0.04 1.22 1.09 2w9wA12 SER 26 H -0.18 0.19 0.03 -0.55 8.46 7.95 2w9wA12 SER 26 HA -0.09 0.06 0.28 -0.75 4.49 3.98 2w9wA12 SER 26 HB2 -0.10 0.09 -0.28 -0.04 3.95 3.61 2w9wA12 SER 26 HB3 -0.07 0.05 0.22 -0.04 3.93 4.09 2w9wA12 VAL 27 H -0.24 -0.35 -0.50 -0.55 8.24 6.60 2w9wA12 VAL 27 HA -0.07 0.29 0.95 -0.75 4.13 4.55 2w9wA12 VAL 27 HB -0.06 0.05 -0.02 -0.04 2.12 2.05 2w9wA12 VAL 27 HG13 -0.14 0.08 -0.04 -0.04 0.97 0.83 2w9wA12 VAL 27 HG23 -0.74 -0.10 -0.03 -0.04 0.95 0.04 2w9wA12 SER 28 H -0.16 -0.28 0.06 -0.55 8.46 7.52 2w9wA12 SER 28 HA 0.06 0.12 0.34 -0.75 4.49 4.26 2w9wA12 SER 28 HB2 0.16 0.13 -0.44 -0.04 3.95 3.77 2w9wA12 SER 28 HB3 0.33 -0.01 -0.24 -0.04 3.93 3.98 2w9wA12 SER 29 H -0.18 -0.12 0.04 -0.55 8.46 7.65 2w9wA12 SER 29 HA -0.19 -0.05 0.10 -0.75 4.49 3.60 2w9wA12 SER 29 HB2 -0.12 -0.30 -0.01 -0.04 3.95 3.48 2w9wA12 SER 29 HB3 0.03 0.27 0.27 -0.04 3.93 4.46 2w9wA12 HIS 30 H 0.04 -0.12 0.01 -0.55 8.41 7.80 2w9wA12 HIS 30 HA 0.26 0.20 0.46 -0.75 4.63 4.79 2w9wA12 HIS 30 HB2 0.16 -0.18 0.04 -0.04 3.26 3.24 2w9wA12 HIS 30 HB3 0.09 0.10 0.15 -0.04 3.20 3.49 2w9wA12 HIS 30 HD2 0.24 -0.08 -0.59 -0.04 6.97 6.50 2w9wA12 HIS 30 HE1 -0.05 -0.07 -0.09 -0.04 7.75 7.50 2w9wA12 TYR 31 H 0.32 0.22 0.25 -0.55 8.29 8.54 2w9wA12 TYR 31 HA 0.08 0.13 1.09 -0.75 4.56 5.11 2w9wA12 TYR 31 HB2 0.06 -0.01 0.02 -0.04 3.06 3.09 2w9wA12 TYR 31 HB3 0.05 -0.05 0.09 -0.04 2.98 3.03 2w9wA12 TYR 31 HD2 0.08 -0.08 -0.25 -0.04 7.15 6.85 2w9wA12 TYR 31 HE2 0.06 0.06 0.02 -0.04 6.85 6.95 2w9wA12 CYS 32 H 0.17 0.67 0.36 -0.55 8.50 9.16 2w9wA12 CYS 32 HA 0.06 0.21 0.86 -0.75 4.58 4.96 2w9wA12 CYS 32 HB2 0.06 0.04 0.05 -0.04 2.97 3.08 2w9wA12 CYS 32 HB3 0.05 -0.00 -0.06 -0.04 2.97 2.92 2w9wA12 THR 33 H 0.03 0.29 0.20 -0.55 8.28 8.25 2w9wA12 THR 33 HA 0.04 0.20 0.73 -0.75 4.39 4.61 2w9wA12 THR 33 HB 0.02 0.02 0.18 -0.04 4.32 4.50 2w9wA12 THR 33 HG23 0.02 0.02 -0.02 -0.04 1.22 1.21 2w9wA12 GLY 34 H 0.03 0.10 -0.51 -0.55 8.43 7.50 2w9wA12 GLY 34 HA2 0.02 -0.01 0.34 -0.51 4.01 3.86 2w9wA12 GLY 34 HA3 0.02 0.22 0.19 -0.51 4.01 3.93 2w9wA12 ARG 35 H 0.01 -0.15 -0.52 -0.55 8.46 7.25 2w9wA12 ARG 35 HA 0.01 0.23 0.93 -0.75 4.34 4.75 2w9wA12 ARG 35 HB2 0.00 -0.02 0.01 -0.04 1.90 1.85 2w9wA12 ARG 35 HB3 0.01 0.13 -0.07 -0.04 1.80 1.84 2w9wA12 ARG 35 HG2 0.00 -0.16 -0.01 -0.04 1.67 1.46 2w9wA12 ARG 35 HG3 -0.00 0.01 -0.13 -0.04 1.67 1.51 2w9wA12 ARG 35 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 2w9wA12 ARG 35 HD3 0.01 0.03 0.00 -0.04 3.22 3.22 2w9wA12 SER 36 H 0.00 0.02 0.10 -0.55 8.46 8.03 2w9wA12 SER 36 HA -0.00 0.21 0.61 -0.75 4.49 4.54 2w9wA12 SER 36 HB2 -0.01 -0.00 -0.10 -0.04 3.95 3.80 2w9wA12 SER 36 HB3 -0.02 -0.17 0.05 -0.04 3.93 3.75 2w9wA12 CYS 37 H -0.01 0.17 0.04 -0.55 8.50 8.16 2w9wA12 CYS 37 HA -0.00 0.18 0.32 -0.75 4.58 4.31 2w9wA12 CYS 37 HB2 -0.02 0.14 -0.09 -0.04 2.97 2.96 2w9wA12 CYS 37 HB3 -0.01 -0.20 -0.50 -0.04 2.97 2.22 2w9wA12 GLU 38 H -0.03 -0.02 -0.15 -0.55 8.60 7.86 2w9wA12 GLU 38 HA -0.06 0.01 0.40 -0.75 4.29 3.90 2w9wA12 GLU 38 HB2 -0.04 -0.03 -0.02 -0.04 2.09 1.95 2w9wA12 GLU 38 HB3 -0.06 0.10 -0.01 -0.04 1.99 1.97 2w9wA12 GLU 38 HG2 -0.05 0.04 0.02 -0.04 2.34 2.31 2w9wA12 GLU 38 HG3 -0.04 -0.06 0.04 -0.04 2.34 2.25 2w9wA12 CYS 39 H -0.07 0.06 0.15 -0.55 8.50 8.09 2w9wA12 CYS 39 HA 0.01 0.26 0.75 -0.75 4.58 4.85 2w9wA12 CYS 39 HB2 0.09 -0.04 0.02 -0.04 2.97 3.00 2w9wA12 CYS 39 HB3 0.22 0.03 0.04 -0.04 2.97 3.21 2w9wA12 PRO 40 HA -0.28 0.02 0.44 -0.51 4.44 4.10 2w9wA12 PRO 40 HB2 -0.91 -0.02 0.03 -0.04 2.28 1.34 2w9wA12 PRO 40 HB3 -0.39 -0.00 0.10 -0.04 2.02 1.69 2w9wA12 PRO 40 HG2 -0.14 0.11 0.16 -0.04 2.03 2.12 2w9wA12 PRO 40 HG3 -0.10 0.03 0.08 -0.04 2.03 2.00 2w9wA12 PRO 40 HD2 0.07 0.01 0.35 -0.04 3.68 4.07 2w9wA12 PRO 40 HD3 -0.03 0.15 0.32 -0.04 3.65 4.05 2w9wA12 SER 41 H -0.36 0.10 0.16 -0.55 8.46 7.82 2w9wA12 SER 41 HA -0.30 0.09 0.38 -0.75 4.49 3.90 2w9wA12 SER 41 HB2 -0.06 -0.05 0.13 -0.04 3.95 3.92 2w9wA12 SER 41 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.90 2w9wA12 TYR 42 H -0.72 -0.03 -0.22 -0.55 8.29 6.76 2w9wA12 TYR 42 HA -0.00 0.26 0.80 -0.75 4.56 4.86 2w9wA12 TYR 42 HB2 0.01 -0.03 0.03 -0.04 3.06 3.02 2w9wA12 TYR 42 HB3 -0.01 0.03 -0.02 -0.04 2.98 2.94 2w9wA12 TYR 42 HD2 -0.02 -0.04 -0.19 -0.04 7.15 6.87 2w9wA12 TYR 42 HE2 -0.02 0.03 -0.04 -0.04 6.85 6.78 2w9wA12 PRO 43 HA 0.37 0.11 0.32 -0.51 4.44 4.72 2w9wA12 PRO 43 HB2 0.20 0.05 -0.02 -0.04 2.28 2.47 2w9wA12 PRO 43 HB3 0.27 0.25 -0.02 -0.04 2.02 2.49 2w9wA12 PRO 43 HG2 0.14 0.03 0.04 -0.04 2.03 2.20 2w9wA12 PRO 43 HG3 0.15 0.05 0.07 -0.04 2.03 2.25 2w9wA12 PRO 43 HD2 0.22 0.02 0.18 -0.04 3.68 4.06 2w9wA12 PRO 43 HD3 0.21 0.17 0.12 -0.04 3.65 4.11 2w9wA12 GLY 44 H 0.31 0.01 -0.30 -0.55 8.43 7.90 2w9wA12 GLY 44 HA2 0.02 0.27 0.62 -0.51 4.01 4.42 2w9wA12 GLY 44 HA3 0.31 0.03 0.02 -0.51 4.01 3.86