============================================================================= 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 9.800 -0.164 0.614 -99.200 -91.000 TRP6 23 1.020 11.772 -1.365 1.100 -99.200 -91.000 HIS 30 0.900 7.697 -3.353 3.054 -99.200 -91.000 TYR 31 0.840 2.269 -9.589 -0.229 -99.200 -91.000 TYR 42 0.840 5.443 -4.283 9.985 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w9vA42 ALA 1 HA 0.00 -0.13 0.23 -0.75 4.34 3.69 2w9vA42 ALA 1 HB3 0.00 -0.03 0.09 -0.04 1.41 1.44 2w9vA42 MET 2 H 0.00 0.03 0.10 -0.55 8.47 8.06 2w9vA42 MET 2 HA 0.00 -0.04 0.37 -0.75 4.52 4.10 2w9vA42 MET 2 HB2 0.00 0.23 -0.27 -0.04 2.15 2.07 2w9vA42 MET 2 HB3 0.00 -0.15 0.17 -0.04 2.03 2.01 2w9vA42 MET 2 HG2 0.00 -0.03 0.06 -0.04 2.63 2.63 2w9vA42 MET 2 HG3 0.00 -0.02 -0.04 -0.04 2.56 2.46 2w9vA42 MET 2 HE3 0.00 -0.00 -0.09 -0.04 2.10 1.97 2w9vA42 ASP 3 H 0.00 -0.00 0.13 -0.55 8.40 7.98 2w9vA42 ASP 3 HA 0.00 -0.06 0.39 -0.75 4.63 4.21 2w9vA42 ASP 3 HB2 0.00 0.36 -0.37 -0.04 2.71 2.67 2w9vA42 ASP 3 HB3 0.01 -0.17 0.04 -0.04 2.70 2.54 2w9vA42 CYS 4 H 0.00 -0.00 0.14 -0.55 8.50 8.09 2w9vA42 CYS 4 HA 0.01 0.30 0.60 -0.75 4.58 4.73 2w9vA42 CYS 4 HB2 0.01 -0.07 0.06 -0.04 2.97 2.93 2w9vA42 CYS 4 HB3 0.01 -0.03 -0.14 -0.04 2.97 2.76 2w9vA42 THR 5 H 0.01 -0.07 0.03 -0.55 8.28 7.70 2w9vA42 THR 5 HA 0.01 0.01 0.28 -0.75 4.39 3.93 2w9vA42 THR 5 HB 0.01 0.04 -0.07 -0.04 4.32 4.26 2w9vA42 THR 5 HG23 0.01 0.02 -0.35 -0.04 1.22 0.85 2w9vA42 THR 6 H 0.01 -0.00 -0.11 -0.55 8.28 7.62 2w9vA42 THR 6 HA 0.01 0.06 0.21 -0.75 4.39 3.92 2w9vA42 THR 6 HB 0.01 0.07 -0.06 -0.04 4.32 4.30 2w9vA42 THR 6 HG23 0.01 0.00 -0.05 -0.04 1.22 1.14 2w9vA42 GLY 7 H 0.01 0.24 0.22 -0.55 8.43 8.36 2w9vA42 GLY 7 HA2 0.02 0.04 0.26 -0.51 4.01 3.81 2w9vA42 GLY 7 HA3 0.02 0.12 0.52 -0.51 4.01 4.15 2w9vA42 PRO 8 HA 0.02 0.11 0.45 -0.51 4.44 4.51 2w9vA42 PRO 8 HB2 0.06 0.02 0.05 -0.04 2.28 2.36 2w9vA42 PRO 8 HB3 0.04 0.07 0.17 -0.04 2.02 2.26 2w9vA42 PRO 8 HG2 0.07 0.02 0.11 -0.04 2.03 2.19 2w9vA42 PRO 8 HG3 0.04 0.05 0.12 -0.04 2.03 2.19 2w9vA42 PRO 8 HD2 0.03 0.16 0.25 -0.04 3.68 4.08 2w9vA42 PRO 8 HD3 0.03 0.13 0.23 -0.04 3.65 3.99 2w9vA42 CYS 9 H 0.03 0.12 -0.46 -0.55 8.50 7.64 2w9vA42 CYS 9 HA 0.04 0.20 0.70 -0.75 4.58 4.76 2w9vA42 CYS 9 HB2 0.03 0.25 0.16 -0.04 2.97 3.37 2w9vA42 CYS 9 HB3 0.03 -0.06 0.13 -0.04 2.97 3.02 2w9vA42 CYS 10 H 0.02 0.50 -0.39 -0.55 8.50 8.08 2w9vA42 CYS 10 HA 0.02 0.13 0.96 -0.75 4.58 4.93 2w9vA42 CYS 10 HB2 0.01 -0.08 0.05 -0.04 2.97 2.91 2w9vA42 CYS 10 HB3 0.01 -0.18 -0.13 -0.04 2.97 2.62 2w9vA42 ARG 11 H 0.01 0.30 0.18 -0.55 8.46 8.40 2w9vA42 ARG 11 HA 0.01 0.21 0.65 -0.75 4.34 4.45 2w9vA42 ARG 11 HB2 0.01 -0.05 0.23 -0.04 1.90 2.04 2w9vA42 ARG 11 HB3 0.01 0.02 0.10 -0.04 1.80 1.89 2w9vA42 ARG 11 HG2 0.01 0.07 0.01 -0.04 1.67 1.72 2w9vA42 ARG 11 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 2w9vA42 ARG 11 HD2 0.01 -0.04 0.02 -0.04 3.22 3.16 2w9vA42 ARG 11 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 2w9vA42 GLN 12 H 0.01 -0.01 0.17 -0.55 8.47 8.09 2w9vA42 GLN 12 HA 0.00 0.29 0.91 -0.75 4.36 4.81 2w9vA42 GLN 12 HB2 0.00 -0.02 0.02 -0.04 2.15 2.11 2w9vA42 GLN 12 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 2w9vA42 GLN 12 HG2 0.00 0.10 -0.28 -0.04 2.40 2.18 2w9vA42 GLN 12 HG3 0.00 -0.02 -0.05 -0.04 2.39 2.28 2w9vA42 GLN 12 HE21 0.00 0.05 -0.04 -0.04 6.97 6.95 2w9vA42 GLN 12 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2w9vA42 CYS 13 H 0.01 -0.15 0.12 -0.55 8.50 7.92 2w9vA42 CYS 13 HA 0.01 0.08 0.22 -0.75 4.58 4.14 2w9vA42 CYS 13 HB2 0.00 0.12 -0.43 -0.04 2.97 2.62 2w9vA42 CYS 13 HB3 0.00 -0.01 0.08 -0.04 2.97 3.00 2w9vA42 LYS 14 H 0.01 0.01 0.14 -0.55 8.42 8.03 2w9vA42 LYS 14 HA 0.01 0.22 0.62 -0.75 4.32 4.42 2w9vA42 LYS 14 HB2 0.01 -0.19 -0.07 -0.04 1.87 1.57 2w9vA42 LYS 14 HB3 0.01 0.15 -0.07 -0.04 1.79 1.84 2w9vA42 LYS 14 HG2 0.01 0.14 0.17 -0.04 1.46 1.73 2w9vA42 LYS 14 HG3 0.00 -0.06 -0.29 -0.04 1.46 1.07 2w9vA42 LYS 14 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 2w9vA42 LYS 14 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.57 2w9vA42 LYS 14 HE2 0.00 0.05 0.00 -0.04 2.99 3.01 2w9vA42 LYS 14 HE3 0.00 0.05 0.04 -0.04 2.99 3.04 2w9vA42 LEU 15 H 0.01 0.20 0.08 -0.55 8.37 8.11 2w9vA42 LEU 15 HA 0.01 0.08 0.42 -0.75 4.35 4.12 2w9vA42 LEU 15 HB2 0.01 0.05 0.04 -0.04 1.64 1.69 2w9vA42 LEU 15 HB3 0.01 0.01 -0.01 -0.04 1.64 1.61 2w9vA42 LEU 15 HG 0.01 0.19 -0.64 -0.04 1.64 1.16 2w9vA42 LEU 15 HD13 0.02 0.01 -0.29 -0.04 0.93 0.63 2w9vA42 LEU 15 HD23 0.01 -0.01 -0.43 -0.04 0.89 0.42 2w9vA42 LYS 16 H 0.02 0.75 0.50 -0.55 8.42 9.13 2w9vA42 LYS 16 HA 0.01 -0.03 0.33 -0.75 4.32 3.87 2w9vA42 LYS 16 HB2 0.03 0.08 -0.09 -0.04 1.87 1.85 2w9vA42 LYS 16 HB3 0.02 0.04 -0.01 -0.04 1.79 1.81 2w9vA42 LYS 16 HG2 0.02 -0.08 -0.06 -0.04 1.46 1.30 2w9vA42 LYS 16 HG3 0.02 -0.14 -0.50 -0.04 1.46 0.80 2w9vA42 LYS 16 HD2 0.03 0.07 -0.09 -0.04 1.69 1.66 2w9vA42 LYS 16 HD3 0.02 -0.05 -0.06 -0.04 1.68 1.55 2w9vA42 LYS 16 HE2 0.01 -0.12 -0.15 -0.04 2.99 2.69 2w9vA42 LYS 16 HE3 0.02 0.18 -0.49 -0.04 2.99 2.67 2w9vA42 PRO 17 HA 0.01 0.08 0.46 -0.51 4.44 4.48 2w9vA42 PRO 17 HB2 -0.00 0.12 -0.00 -0.04 2.28 2.35 2w9vA42 PRO 17 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 2w9vA42 PRO 17 HG2 0.01 0.00 0.06 -0.04 2.03 2.06 2w9vA42 PRO 17 HG3 0.00 0.02 0.07 -0.04 2.03 2.09 2w9vA42 PRO 17 HD2 0.01 0.06 0.19 -0.04 3.68 3.91 2w9vA42 PRO 17 HD3 0.01 0.12 0.17 -0.04 3.65 3.91 2w9vA42 ALA 18 H 0.01 0.13 0.13 -0.55 8.40 8.12 2w9vA42 ALA 18 HA 0.03 -0.08 0.11 -0.75 4.34 3.64 2w9vA42 ALA 18 HB3 0.01 0.00 -0.09 -0.04 1.41 1.29 2w9vA42 GLY 19 H 0.05 0.81 0.28 -0.55 8.43 9.02 2w9vA42 GLY 19 HA2 -0.13 0.20 0.72 -0.51 4.01 4.29 2w9vA42 GLY 19 HA3 -0.17 -0.02 0.36 -0.51 4.01 3.67 2w9vA42 THR 20 H 0.04 0.42 -0.36 -0.55 8.28 7.83 2w9vA42 THR 20 HA 0.08 0.03 0.47 -0.75 4.39 4.21 2w9vA42 THR 20 HB 0.06 -0.02 0.12 -0.04 4.32 4.44 2w9vA42 THR 20 HG23 0.05 0.02 -0.10 -0.04 1.22 1.15 2w9vA42 THR 21 H 0.23 0.17 0.25 -0.55 8.28 8.37 2w9vA42 THR 21 HA 0.20 0.10 0.10 -0.75 4.39 4.04 2w9vA42 THR 21 HB 0.09 0.01 -0.19 -0.04 4.32 4.20 2w9vA42 THR 21 HG23 -0.15 -0.04 -0.22 -0.04 1.22 0.77 2w9vA42 CYS 22 H 0.13 0.24 0.19 -0.55 8.50 8.52 2w9vA42 CYS 22 HA 0.05 0.27 0.94 -0.75 4.58 5.08 2w9vA42 CYS 22 HB2 0.07 -0.05 0.02 -0.04 2.97 2.98 2w9vA42 CYS 22 HB3 0.08 0.13 -0.14 -0.04 2.97 3.00 2w9vA42 TRP 23 H 0.19 0.04 0.17 -0.55 7.97 7.81 2w9vA42 TRP 23 HA -0.17 0.23 0.74 -0.75 4.62 4.66 2w9vA42 TRP 23 HB2 -0.54 0.07 0.12 -0.04 3.23 2.84 2w9vA42 TRP 23 HB3 -1.03 -0.11 0.16 -0.04 3.23 2.20 2w9vA42 TRP 23 HD1 -0.18 0.02 -0.04 -0.04 7.22 6.99 2w9vA42 TRP 23 HE1 -0.10 0.02 -0.04 -0.04 10.20 10.04 2w9vA42 TRP 23 HE3 -0.30 -0.12 -0.17 -0.04 7.59 6.96 2w9vA42 TRP 23 HZ2 -0.06 0.02 -0.05 -0.04 7.44 7.31 2w9vA42 TRP 23 HZ3 -0.02 -0.05 -0.12 -0.04 7.13 6.90 2w9vA42 TRP 23 HH2 -0.03 0.02 -0.07 -0.04 7.19 7.07 2w9vA42 ARG 24 H -0.22 0.45 0.00 -0.55 8.46 8.14 2w9vA42 ARG 24 HA -0.08 0.23 1.01 -0.75 4.34 4.75 2w9vA42 ARG 24 HB2 -0.08 0.10 0.06 -0.04 1.90 1.94 2w9vA42 ARG 24 HB3 -0.06 -0.04 0.01 -0.04 1.80 1.66 2w9vA42 ARG 24 HG2 0.00 0.05 -0.01 -0.04 1.67 1.66 2w9vA42 ARG 24 HG3 0.01 -0.14 -0.46 -0.04 1.67 1.03 2w9vA42 ARG 24 HD2 0.03 0.12 -0.14 -0.04 3.22 3.19 2w9vA42 ARG 24 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.14 2w9vA42 THR 25 H -0.17 0.12 0.13 -0.55 8.28 7.80 2w9vA42 THR 25 HA -0.23 0.26 0.79 -0.75 4.39 4.45 2w9vA42 THR 25 HB -0.31 0.06 0.13 -0.04 4.32 4.16 2w9vA42 THR 25 HG23 -1.03 -0.02 -0.34 -0.04 1.22 -0.21 2w9vA42 SER 26 H -0.08 0.12 0.01 -0.55 8.46 7.97 2w9vA42 SER 26 HA -0.02 0.04 0.30 -0.75 4.49 4.05 2w9vA42 SER 26 HB2 -0.04 0.22 0.11 -0.04 3.95 4.20 2w9vA42 SER 26 HB3 -0.02 0.00 0.18 -0.04 3.93 4.05 2w9vA42 VAL 27 H -0.00 -0.17 -0.18 -0.55 8.24 7.33 2w9vA42 VAL 27 HA 0.04 0.21 0.79 -0.75 4.13 4.41 2w9vA42 VAL 27 HB 0.12 -0.10 -0.05 -0.04 2.12 2.05 2w9vA42 VAL 27 HG13 0.09 -0.00 -0.05 -0.04 0.97 0.97 2w9vA42 VAL 27 HG23 0.01 0.13 -0.28 -0.04 0.95 0.76 2w9vA42 SER 28 H 0.11 -0.05 0.15 -0.55 8.46 8.12 2w9vA42 SER 28 HA 0.09 0.24 0.76 -0.75 4.49 4.82 2w9vA42 SER 28 HB2 0.39 -0.01 -0.08 -0.04 3.95 4.21 2w9vA42 SER 28 HB3 0.30 -0.06 0.05 -0.04 3.93 4.17 2w9vA42 SER 29 H 0.10 0.18 0.14 -0.55 8.46 8.33 2w9vA42 SER 29 HA 0.07 0.24 0.76 -0.75 4.49 4.80 2w9vA42 SER 29 HB2 -0.19 -0.02 0.00 -0.04 3.95 3.71 2w9vA42 SER 29 HB3 -0.64 -0.01 -0.04 -0.04 3.93 3.21 2w9vA42 HIS 30 H 0.20 0.20 0.06 -0.55 8.41 8.32 2w9vA42 HIS 30 HA -0.11 0.20 0.97 -0.75 4.63 4.94 2w9vA42 HIS 30 HB2 0.12 -0.33 0.31 -0.04 3.26 3.32 2w9vA42 HIS 30 HB3 -0.06 0.15 0.14 -0.04 3.20 3.39 2w9vA42 HIS 30 HD2 -0.33 0.32 -0.10 -0.04 6.97 6.81 2w9vA42 HIS 30 HE1 -0.28 -0.03 -0.26 -0.04 7.75 7.14 2w9vA42 TYR 31 H -0.19 0.19 -0.04 -0.55 8.29 7.69 2w9vA42 TYR 31 HA 0.06 0.06 -0.11 -0.75 4.56 3.82 2w9vA42 TYR 31 HB2 0.03 0.00 0.02 -0.04 3.06 3.08 2w9vA42 TYR 31 HB3 0.03 -0.05 -0.02 -0.04 2.98 2.90 2w9vA42 TYR 31 HD2 0.04 0.02 -0.03 -0.04 7.15 7.15 2w9vA42 TYR 31 HE2 0.04 -0.01 0.02 -0.04 6.85 6.86 2w9vA42 CYS 32 H 0.18 0.08 -0.27 -0.55 8.50 7.94 2w9vA42 CYS 32 HA 0.07 0.17 0.58 -0.75 4.58 4.64 2w9vA42 CYS 32 HB2 0.08 0.39 0.16 -0.04 2.97 3.55 2w9vA42 CYS 32 HB3 0.05 -0.03 -0.07 -0.04 2.97 2.88 2w9vA42 THR 33 H 0.04 0.26 0.15 -0.55 8.28 8.18 2w9vA42 THR 33 HA 0.04 0.18 0.73 -0.75 4.39 4.59 2w9vA42 THR 33 HB 0.03 0.04 0.16 -0.04 4.32 4.51 2w9vA42 THR 33 HG23 0.03 0.03 -0.04 -0.04 1.22 1.21 2w9vA42 GLY 34 H 0.03 0.06 -0.44 -0.55 8.43 7.54 2w9vA42 GLY 34 HA2 0.01 -0.06 0.32 -0.51 4.01 3.78 2w9vA42 GLY 34 HA3 0.02 0.38 0.18 -0.51 4.01 4.08 2w9vA42 ARG 35 H 0.02 -0.14 -0.62 -0.55 8.46 7.17 2w9vA42 ARG 35 HA 0.01 0.25 0.93 -0.75 4.34 4.79 2w9vA42 ARG 35 HB2 0.02 0.13 -0.06 -0.04 1.90 1.94 2w9vA42 ARG 35 HB3 0.01 -0.12 0.07 -0.04 1.80 1.73 2w9vA42 ARG 35 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.57 2w9vA42 ARG 35 HG3 0.01 0.07 0.07 -0.04 1.67 1.78 2w9vA42 ARG 35 HD2 0.01 0.05 -0.00 -0.04 3.22 3.24 2w9vA42 ARG 35 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.14 2w9vA42 SER 36 H 0.01 0.07 0.08 -0.55 8.46 8.07 2w9vA42 SER 36 HA 0.01 0.29 0.90 -0.75 4.49 4.94 2w9vA42 SER 36 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 2w9vA42 SER 36 HB3 0.01 -0.14 0.01 -0.04 3.93 3.76 2w9vA42 CYS 37 H 0.01 0.21 0.06 -0.55 8.50 8.24 2w9vA42 CYS 37 HA 0.02 0.10 0.36 -0.75 4.58 4.31 2w9vA42 CYS 37 HB2 0.01 0.09 0.04 -0.04 2.97 3.08 2w9vA42 CYS 37 HB3 0.01 -0.03 -0.16 -0.04 2.97 2.76 2w9vA42 GLU 38 H 0.01 -0.01 -0.31 -0.55 8.60 7.74 2w9vA42 GLU 38 HA 0.01 0.02 0.42 -0.75 4.29 3.98 2w9vA42 GLU 38 HB2 -0.00 -0.06 0.07 -0.04 2.09 2.06 2w9vA42 GLU 38 HB3 -0.01 0.11 -0.03 -0.04 1.99 2.02 2w9vA42 GLU 38 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 2w9vA42 GLU 38 HG3 0.00 -0.07 -0.01 -0.04 2.34 2.22 2w9vA42 CYS 39 H 0.02 0.09 0.28 -0.55 8.50 8.34 2w9vA42 CYS 39 HA 0.01 0.07 0.36 -0.75 4.58 4.26 2w9vA42 CYS 39 HB2 0.04 -0.05 0.14 -0.04 2.97 3.06 2w9vA42 CYS 39 HB3 0.08 0.03 0.08 -0.04 2.97 3.12 2w9vA42 PRO 40 HA -0.27 0.10 0.40 -0.51 4.44 4.17 2w9vA42 PRO 40 HB2 -1.10 -0.07 0.11 -0.04 2.28 1.17 2w9vA42 PRO 40 HB3 -0.47 0.05 0.12 -0.04 2.02 1.68 2w9vA42 PRO 40 HG2 -0.36 -0.04 0.05 -0.04 2.03 1.64 2w9vA42 PRO 40 HG3 -0.22 0.10 0.07 -0.04 2.03 1.94 2w9vA42 PRO 40 HD2 0.04 0.04 0.19 -0.04 3.68 3.90 2w9vA42 PRO 40 HD3 -0.05 0.17 0.18 -0.04 3.65 3.90 2w9vA42 SER 41 H -0.63 0.14 0.08 -0.55 8.46 7.51 2w9vA42 SER 41 HA -0.26 0.22 0.84 -0.75 4.49 4.53 2w9vA42 SER 41 HB2 -0.13 0.03 -0.05 -0.04 3.95 3.76 2w9vA42 SER 41 HB3 -0.06 -0.01 0.13 -0.04 3.93 3.95 2w9vA42 TYR 42 H -0.83 0.21 -0.14 -0.55 8.29 6.97 2w9vA42 TYR 42 HA -0.21 0.13 0.50 -0.75 4.56 4.23 2w9vA42 TYR 42 HB2 -0.13 0.09 0.03 -0.04 3.06 3.01 2w9vA42 TYR 42 HB3 -0.12 0.12 -0.06 -0.04 2.98 2.88 2w9vA42 TYR 42 HD2 -0.13 0.09 -0.40 -0.04 7.15 6.68 2w9vA42 TYR 42 HE2 -0.07 0.03 -0.06 -0.04 6.85 6.70 2w9vA42 PRO 43 HA -0.16 0.02 0.47 -0.51 4.44 4.26 2w9vA42 PRO 43 HB2 0.00 0.03 0.03 -0.04 2.28 2.30 2w9vA42 PRO 43 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 2w9vA42 PRO 43 HG2 0.01 0.05 0.15 -0.04 2.03 2.20 2w9vA42 PRO 43 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 2w9vA42 PRO 43 HD2 0.05 0.13 0.21 -0.04 3.68 4.03 2w9vA42 PRO 43 HD3 -0.01 0.13 0.14 -0.04 3.65 3.87 2w9vA42 GLY 44 H -0.12 0.28 0.25 -0.55 8.43 8.30 2w9vA42 GLY 44 HA2 0.03 0.02 0.27 -0.51 4.01 3.83 2w9vA42 GLY 44 HA3 0.09 0.14 0.30 -0.51 4.01 4.02