============================================================================= 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 10.574 0.179 -1.993 -99.200 -91.000 TRP6 23 1.020 12.025 -0.237 -0.179 -99.200 -91.000 HIS 30 0.900 8.423 -4.429 3.152 -99.200 -91.000 TYR 31 0.840 2.907 -9.553 -1.033 -99.200 -91.000 TYR 42 0.840 4.522 -4.594 10.423 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w9vA41 ALA 1 HA -0.00 -0.04 0.21 -0.75 4.34 3.76 2w9vA41 ALA 1 HB3 -0.00 -0.03 0.05 -0.04 1.41 1.39 2w9vA41 MET 2 H -0.00 0.09 0.08 -0.55 8.47 8.09 2w9vA41 MET 2 HA 0.00 -0.01 0.33 -0.75 4.52 4.09 2w9vA41 MET 2 HB2 0.00 0.18 -0.42 -0.04 2.15 1.87 2w9vA41 MET 2 HB3 0.00 -0.05 0.09 -0.04 2.03 2.03 2w9vA41 MET 2 HG2 0.00 -0.01 0.04 -0.04 2.63 2.62 2w9vA41 MET 2 HG3 0.00 -0.01 0.02 -0.04 2.56 2.53 2w9vA41 MET 2 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.04 2w9vA41 ASP 3 H 0.00 0.18 0.11 -0.55 8.40 8.15 2w9vA41 ASP 3 HA -0.00 0.13 0.96 -0.75 4.63 4.97 2w9vA41 ASP 3 HB2 0.00 -0.01 -0.04 -0.04 2.71 2.62 2w9vA41 ASP 3 HB3 0.00 0.03 -0.05 -0.04 2.70 2.63 2w9vA41 CYS 4 H -0.00 0.10 0.12 -0.55 8.50 8.16 2w9vA41 CYS 4 HA 0.00 0.23 0.82 -0.75 4.58 4.88 2w9vA41 CYS 4 HB2 -0.00 -0.06 0.06 -0.04 2.97 2.93 2w9vA41 CYS 4 HB3 -0.00 0.15 0.04 -0.04 2.97 3.13 2w9vA41 THR 5 H -0.00 -0.05 0.08 -0.55 8.28 7.75 2w9vA41 THR 5 HA -0.01 0.01 0.32 -0.75 4.39 3.95 2w9vA41 THR 5 HB -0.00 -0.02 -0.06 -0.04 4.32 4.19 2w9vA41 THR 5 HG23 -0.00 -0.00 -0.37 -0.04 1.22 0.81 2w9vA41 THR 6 H -0.01 -0.02 -0.03 -0.55 8.28 7.68 2w9vA41 THR 6 HA -0.01 0.15 0.39 -0.75 4.39 4.17 2w9vA41 THR 6 HB -0.01 0.01 0.03 -0.04 4.32 4.31 2w9vA41 THR 6 HG23 -0.01 0.03 0.04 -0.04 1.22 1.24 2w9vA41 GLY 7 H -0.01 0.25 0.32 -0.55 8.43 8.44 2w9vA41 GLY 7 HA2 -0.02 0.25 0.43 -0.51 4.01 4.16 2w9vA41 GLY 7 HA3 -0.02 0.01 0.39 -0.51 4.01 3.88 2w9vA41 PRO 8 HA 0.01 0.08 0.54 -0.51 4.44 4.56 2w9vA41 PRO 8 HB2 0.02 0.04 0.30 -0.04 2.28 2.60 2w9vA41 PRO 8 HB3 0.00 0.02 0.17 -0.04 2.02 2.17 2w9vA41 PRO 8 HG2 -0.03 -0.03 0.08 -0.04 2.03 2.01 2w9vA41 PRO 8 HG3 -0.05 0.02 0.09 -0.04 2.03 2.05 2w9vA41 PRO 8 HD2 -0.04 0.22 0.21 -0.04 3.68 4.03 2w9vA41 PRO 8 HD3 -0.04 0.09 0.20 -0.04 3.65 3.86 2w9vA41 CYS 9 H 0.01 0.50 -0.23 -0.55 8.50 8.23 2w9vA41 CYS 9 HA 0.02 0.09 0.36 -0.75 4.58 4.31 2w9vA41 CYS 9 HB2 0.00 0.03 -0.55 -0.04 2.97 2.41 2w9vA41 CYS 9 HB3 0.01 0.06 0.24 -0.04 2.97 3.25 2w9vA41 CYS 10 H 0.01 0.18 0.11 -0.55 8.50 8.25 2w9vA41 CYS 10 HA 0.01 0.11 0.57 -0.75 4.58 4.51 2w9vA41 CYS 10 HB2 0.01 -0.11 -0.36 -0.04 2.97 2.47 2w9vA41 CYS 10 HB3 0.01 0.12 -0.22 -0.04 2.97 2.83 2w9vA41 ARG 11 H 0.01 0.35 0.13 -0.55 8.46 8.41 2w9vA41 ARG 11 HA 0.01 0.04 0.45 -0.75 4.34 4.09 2w9vA41 ARG 11 HB2 0.01 0.04 0.18 -0.04 1.90 2.09 2w9vA41 ARG 11 HB3 0.01 -0.02 0.22 -0.04 1.80 1.97 2w9vA41 ARG 11 HG2 0.01 0.00 0.05 -0.04 1.67 1.70 2w9vA41 ARG 11 HG3 0.01 0.02 0.03 -0.04 1.67 1.69 2w9vA41 ARG 11 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 2w9vA41 ARG 11 HD3 0.01 0.03 -0.16 -0.04 3.22 3.05 2w9vA41 GLN 12 H 0.00 0.30 0.41 -0.55 8.47 8.63 2w9vA41 GLN 12 HA 0.00 0.00 0.45 -0.75 4.36 4.06 2w9vA41 GLN 12 HB2 0.00 0.11 0.27 -0.04 2.15 2.49 2w9vA41 GLN 12 HB3 0.00 -0.01 0.04 -0.04 2.02 2.02 2w9vA41 GLN 12 HG2 0.00 -0.02 -0.05 -0.04 2.40 2.28 2w9vA41 GLN 12 HG3 0.00 0.02 -0.32 -0.04 2.39 2.06 2w9vA41 GLN 12 HE21 0.00 0.02 -0.05 -0.04 6.97 6.90 2w9vA41 GLN 12 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 2w9vA41 CYS 13 H 0.00 0.69 0.14 -0.55 8.50 8.79 2w9vA41 CYS 13 HA 0.00 0.21 0.50 -0.75 4.58 4.54 2w9vA41 CYS 13 HB2 0.00 0.02 -0.21 -0.04 2.97 2.74 2w9vA41 CYS 13 HB3 0.00 -0.01 0.06 -0.04 2.97 2.97 2w9vA41 LYS 14 H 0.01 0.12 -0.41 -0.55 8.42 7.57 2w9vA41 LYS 14 HA 0.01 0.14 0.70 -0.75 4.32 4.41 2w9vA41 LYS 14 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 2w9vA41 LYS 14 HB3 0.01 0.05 -0.08 -0.04 1.79 1.73 2w9vA41 LYS 14 HG2 0.01 0.23 0.02 -0.04 1.46 1.67 2w9vA41 LYS 14 HG3 0.01 -0.04 -0.25 -0.04 1.46 1.13 2w9vA41 LYS 14 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2w9vA41 LYS 14 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 2w9vA41 LYS 14 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 2w9vA41 LYS 14 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 2w9vA41 LEU 15 H 0.01 0.17 -0.00 -0.55 8.37 8.00 2w9vA41 LEU 15 HA 0.01 0.07 0.29 -0.75 4.35 3.97 2w9vA41 LEU 15 HB2 0.01 -0.03 0.07 -0.04 1.64 1.65 2w9vA41 LEU 15 HB3 0.02 0.07 -0.25 -0.04 1.64 1.44 2w9vA41 LEU 15 HG 0.01 -0.04 -0.07 -0.04 1.64 1.50 2w9vA41 LEU 15 HD13 0.01 0.05 -0.12 -0.04 0.93 0.83 2w9vA41 LEU 15 HD23 0.01 -0.00 -0.39 -0.04 0.89 0.46 2w9vA41 LYS 16 H 0.02 0.31 0.18 -0.55 8.42 8.37 2w9vA41 LYS 16 HA 0.02 0.02 0.32 -0.75 4.32 3.93 2w9vA41 LYS 16 HB2 0.02 -0.02 -0.38 -0.04 1.87 1.44 2w9vA41 LYS 16 HB3 0.04 0.03 -0.14 -0.04 1.79 1.67 2w9vA41 LYS 16 HG2 0.03 0.06 0.00 -0.04 1.46 1.51 2w9vA41 LYS 16 HG3 0.02 -0.07 0.03 -0.04 1.46 1.40 2w9vA41 LYS 16 HD2 0.03 -0.00 -0.12 -0.04 1.69 1.55 2w9vA41 LYS 16 HD3 0.03 0.07 -0.06 -0.04 1.68 1.68 2w9vA41 LYS 16 HE2 0.02 -0.16 -0.12 -0.04 2.99 2.68 2w9vA41 LYS 16 HE3 0.02 -0.07 -0.09 -0.04 2.99 2.80 2w9vA41 PRO 17 HA 0.02 0.05 0.37 -0.51 4.44 4.37 2w9vA41 PRO 17 HB2 0.02 0.08 -0.13 -0.04 2.28 2.20 2w9vA41 PRO 17 HB3 0.02 0.03 0.07 -0.04 2.02 2.09 2w9vA41 PRO 17 HG2 0.03 -0.00 0.02 -0.04 2.03 2.04 2w9vA41 PRO 17 HG3 0.02 0.04 0.05 -0.04 2.03 2.09 2w9vA41 PRO 17 HD2 0.02 0.02 0.18 -0.04 3.68 3.87 2w9vA41 PRO 17 HD3 0.02 0.16 0.14 -0.04 3.65 3.93 2w9vA41 ALA 18 H 0.02 0.15 0.11 -0.55 8.40 8.13 2w9vA41 ALA 18 HA 0.04 -0.20 0.08 -0.75 4.34 3.51 2w9vA41 ALA 18 HB3 0.02 0.05 -0.13 -0.04 1.41 1.31 2w9vA41 GLY 19 H 0.08 0.09 0.12 -0.55 8.43 8.17 2w9vA41 GLY 19 HA2 -0.03 0.19 0.88 -0.51 4.01 4.54 2w9vA41 GLY 19 HA3 0.04 0.00 0.27 -0.51 4.01 3.82 2w9vA41 THR 20 H 0.12 0.02 0.17 -0.55 8.28 8.04 2w9vA41 THR 20 HA 0.20 0.15 0.97 -0.75 4.39 4.95 2w9vA41 THR 20 HB 0.07 -0.06 0.09 -0.04 4.32 4.38 2w9vA41 THR 20 HG23 0.06 0.06 -0.05 -0.04 1.22 1.25 2w9vA41 THR 21 H 0.20 0.14 0.13 -0.55 8.28 8.19 2w9vA41 THR 21 HA -0.14 0.24 0.48 -0.75 4.39 4.22 2w9vA41 THR 21 HB -0.09 0.02 -0.15 -0.04 4.32 4.06 2w9vA41 THR 21 HG23 -0.72 -0.03 -0.10 -0.04 1.22 0.34 2w9vA41 CYS 22 H 0.00 0.14 0.33 -0.55 8.50 8.42 2w9vA41 CYS 22 HA 0.05 0.22 1.00 -0.75 4.58 5.09 2w9vA41 CYS 22 HB2 0.04 -0.03 0.18 -0.04 2.97 3.12 2w9vA41 CYS 22 HB3 0.03 0.13 0.15 -0.04 2.97 3.24 2w9vA41 TRP 23 H 0.13 0.06 0.26 -0.55 7.97 7.88 2w9vA41 TRP 23 HA -0.05 0.22 0.92 -0.75 4.62 4.95 2w9vA41 TRP 23 HB2 -0.09 0.08 -0.07 -0.04 3.23 3.11 2w9vA41 TRP 23 HB3 -0.14 -0.03 0.07 -0.04 3.23 3.09 2w9vA41 TRP 23 HD1 -0.04 0.08 0.07 -0.04 7.22 7.29 2w9vA41 TRP 23 HE1 -0.03 0.02 -0.03 -0.04 10.20 10.12 2w9vA41 TRP 23 HE3 -0.26 0.03 -0.06 -0.04 7.59 7.27 2w9vA41 TRP 23 HZ2 -0.02 0.01 -0.01 -0.04 7.44 7.38 2w9vA41 TRP 23 HZ3 -0.06 0.05 -0.03 -0.04 7.13 7.05 2w9vA41 TRP 23 HH2 -0.02 0.02 -0.01 -0.04 7.19 7.14 2w9vA41 ARG 24 H -0.26 0.25 -0.00 -0.55 8.46 7.89 2w9vA41 ARG 24 HA -0.62 -0.09 0.35 -0.75 4.34 3.23 2w9vA41 ARG 24 HB2 -0.20 0.14 -0.00 -0.04 1.90 1.79 2w9vA41 ARG 24 HB3 -0.19 0.08 -0.13 -0.04 1.80 1.52 2w9vA41 ARG 24 HG2 -0.09 -0.06 -0.14 -0.04 1.67 1.34 2w9vA41 ARG 24 HG3 -0.10 0.04 -0.10 -0.04 1.67 1.47 2w9vA41 ARG 24 HD2 -0.11 -0.09 -0.24 -0.04 3.22 2.73 2w9vA41 ARG 24 HD3 -0.05 0.03 -0.14 -0.04 3.22 3.01 2w9vA41 THR 25 H -0.55 -0.06 0.18 -0.55 8.28 7.31 2w9vA41 THR 25 HA -0.13 0.28 0.93 -0.75 4.39 4.71 2w9vA41 THR 25 HB -0.11 0.04 0.05 -0.04 4.32 4.26 2w9vA41 THR 25 HG23 -0.29 -0.06 0.10 -0.04 1.22 0.93 2w9vA41 SER 26 H -0.24 -0.24 0.19 -0.55 8.46 7.62 2w9vA41 SER 26 HA -0.09 0.15 0.39 -0.75 4.49 4.18 2w9vA41 SER 26 HB2 -0.06 0.02 -0.02 -0.04 3.95 3.85 2w9vA41 SER 26 HB3 -0.06 0.18 0.20 -0.04 3.93 4.21 2w9vA41 VAL 27 H -0.17 -0.12 0.24 -0.55 8.24 7.64 2w9vA41 VAL 27 HA -0.09 0.29 0.93 -0.75 4.13 4.52 2w9vA41 VAL 27 HB -0.10 -0.05 0.07 -0.04 2.12 2.00 2w9vA41 VAL 27 HG13 -0.05 0.02 0.02 -0.04 0.97 0.93 2w9vA41 VAL 27 HG23 -0.05 0.00 -0.07 -0.04 0.95 0.79 2w9vA41 SER 28 H -0.32 -0.29 0.21 -0.55 8.46 7.52 2w9vA41 SER 28 HA -0.13 0.17 0.54 -0.75 4.49 4.31 2w9vA41 SER 28 HB2 -0.83 -0.03 0.12 -0.04 3.95 3.17 2w9vA41 SER 28 HB3 -1.01 -0.12 -0.02 -0.04 3.93 2.73 2w9vA41 SER 29 H -0.06 0.13 0.08 -0.55 8.46 8.06 2w9vA41 SER 29 HA -0.15 0.11 0.53 -0.75 4.49 4.23 2w9vA41 SER 29 HB2 -0.15 0.20 -0.11 -0.04 3.95 3.85 2w9vA41 SER 29 HB3 -0.15 0.01 0.01 -0.04 3.93 3.76 2w9vA41 HIS 30 H 0.02 0.27 0.21 -0.55 8.41 8.37 2w9vA41 HIS 30 HA -0.07 0.09 1.02 -0.75 4.63 4.92 2w9vA41 HIS 30 HB2 0.00 -0.06 0.10 -0.04 3.26 3.26 2w9vA41 HIS 30 HB3 -0.02 0.15 -0.03 -0.04 3.20 3.25 2w9vA41 HIS 30 HD2 -0.02 0.44 -0.30 -0.04 6.97 7.04 2w9vA41 HIS 30 HE1 0.06 -0.05 -0.03 -0.04 7.75 7.68 2w9vA41 TYR 31 H 0.13 0.11 0.13 -0.55 8.29 8.11 2w9vA41 TYR 31 HA 0.05 0.14 0.48 -0.75 4.56 4.48 2w9vA41 TYR 31 HB2 0.03 -0.02 0.06 -0.04 3.06 3.10 2w9vA41 TYR 31 HB3 0.03 -0.01 -0.15 -0.04 2.98 2.81 2w9vA41 TYR 31 HD2 0.02 -0.04 -0.25 -0.04 7.15 6.84 2w9vA41 TYR 31 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.79 2w9vA41 CYS 32 H 0.15 0.49 0.12 -0.55 8.50 8.71 2w9vA41 CYS 32 HA 0.07 0.13 0.47 -0.75 4.58 4.50 2w9vA41 CYS 32 HB2 0.07 0.31 0.23 -0.04 2.97 3.54 2w9vA41 CYS 32 HB3 0.06 -0.21 0.09 -0.04 2.97 2.86 2w9vA41 THR 33 H 0.05 0.15 0.17 -0.55 8.28 8.11 2w9vA41 THR 33 HA 0.06 0.25 0.87 -0.75 4.39 4.82 2w9vA41 THR 33 HB 0.07 0.09 0.03 -0.04 4.32 4.46 2w9vA41 THR 33 HG23 0.05 -0.04 0.03 -0.04 1.22 1.21 2w9vA41 GLY 34 H 0.04 0.06 -0.15 -0.55 8.43 7.85 2w9vA41 GLY 34 HA2 0.03 -0.03 0.36 -0.51 4.01 3.85 2w9vA41 GLY 34 HA3 0.03 0.39 0.20 -0.51 4.01 4.11 2w9vA41 ARG 35 H 0.03 -0.19 -0.45 -0.55 8.46 7.30 2w9vA41 ARG 35 HA 0.02 0.24 0.90 -0.75 4.34 4.75 2w9vA41 ARG 35 HB2 0.03 -0.11 -0.00 -0.04 1.90 1.78 2w9vA41 ARG 35 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.76 2w9vA41 ARG 35 HG2 0.03 0.30 -0.16 -0.04 1.67 1.79 2w9vA41 ARG 35 HG3 0.03 -0.05 -0.01 -0.04 1.67 1.59 2w9vA41 ARG 35 HD2 0.02 0.05 0.08 -0.04 3.22 3.33 2w9vA41 ARG 35 HD3 0.02 0.01 -0.00 -0.04 3.22 3.20 2w9vA41 SER 36 H 0.02 -0.05 0.10 -0.55 8.46 7.98 2w9vA41 SER 36 HA 0.01 0.24 0.66 -0.75 4.49 4.65 2w9vA41 SER 36 HB2 0.01 -0.00 -0.06 -0.04 3.95 3.86 2w9vA41 SER 36 HB3 0.00 -0.11 0.06 -0.04 3.93 3.84 2w9vA41 CYS 37 H 0.00 0.18 0.02 -0.55 8.50 8.15 2w9vA41 CYS 37 HA 0.00 0.30 0.66 -0.75 4.58 4.79 2w9vA41 CYS 37 HB2 0.00 -0.01 -0.13 -0.04 2.97 2.79 2w9vA41 CYS 37 HB3 -0.01 0.09 -0.03 -0.04 2.97 2.98 2w9vA41 GLU 38 H -0.01 0.03 -0.43 -0.55 8.60 7.64 2w9vA41 GLU 38 HA -0.03 0.18 0.86 -0.75 4.29 4.55 2w9vA41 GLU 38 HB2 -0.02 -0.02 -0.14 -0.04 2.09 1.86 2w9vA41 GLU 38 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.94 2w9vA41 GLU 38 HG2 -0.04 0.09 -0.16 -0.04 2.34 2.18 2w9vA41 GLU 38 HG3 -0.05 0.03 -0.01 -0.04 2.34 2.27 2w9vA41 CYS 39 H -0.04 0.15 -0.05 -0.55 8.50 8.01 2w9vA41 CYS 39 HA -0.03 0.00 0.31 -0.75 4.58 4.11 2w9vA41 CYS 39 HB2 -0.06 -0.04 0.07 -0.04 2.97 2.90 2w9vA41 CYS 39 HB3 -0.07 0.14 -0.06 -0.04 2.97 2.94 2w9vA41 PRO 40 HA -0.17 0.08 0.40 -0.51 4.44 4.24 2w9vA41 PRO 40 HB2 -1.31 -0.10 0.09 -0.04 2.28 0.91 2w9vA41 PRO 40 HB3 -0.39 0.01 0.11 -0.04 2.02 1.71 2w9vA41 PRO 40 HG2 -0.33 0.19 -0.09 -0.04 2.03 1.76 2w9vA41 PRO 40 HG3 -0.26 0.03 0.02 -0.04 2.03 1.78 2w9vA41 PRO 40 HD2 -0.05 0.05 0.07 -0.04 3.68 3.71 2w9vA41 PRO 40 HD3 -0.06 0.08 0.14 -0.04 3.65 3.77 2w9vA41 SER 41 H -0.22 0.05 0.16 -0.55 8.46 7.90 2w9vA41 SER 41 HA -0.08 0.18 0.67 -0.75 4.49 4.51 2w9vA41 SER 41 HB2 0.04 -0.05 0.10 -0.04 3.95 4.01 2w9vA41 SER 41 HB3 0.03 0.00 0.02 -0.04 3.93 3.94 2w9vA41 TYR 42 H -0.33 -0.08 0.04 -0.55 8.29 7.37 2w9vA41 TYR 42 HA 0.10 0.12 0.55 -0.75 4.56 4.57 2w9vA41 TYR 42 HB2 0.05 0.10 0.07 -0.04 3.06 3.25 2w9vA41 TYR 42 HB3 0.05 -0.05 0.09 -0.04 2.98 3.03 2w9vA41 TYR 42 HD2 0.05 0.20 -0.06 -0.04 7.15 7.29 2w9vA41 TYR 42 HE2 0.04 0.00 0.01 -0.04 6.85 6.87 2w9vA41 PRO 43 HA -0.41 -0.00 0.32 -0.51 4.44 3.84 2w9vA41 PRO 43 HB2 0.02 0.04 -0.00 -0.04 2.28 2.30 2w9vA41 PRO 43 HB3 -0.12 0.04 0.12 -0.04 2.02 2.02 2w9vA41 PRO 43 HG2 0.05 0.02 0.09 -0.04 2.03 2.15 2w9vA41 PRO 43 HG3 0.06 0.03 0.10 -0.04 2.03 2.18 2w9vA41 PRO 43 HD2 0.18 0.07 0.19 -0.04 3.68 4.08 2w9vA41 PRO 43 HD3 0.18 0.14 0.23 -0.04 3.65 4.16 2w9vA41 GLY 44 H -0.45 0.22 0.20 -0.55 8.43 7.86 2w9vA41 GLY 44 HA2 0.04 -0.21 0.40 -0.51 4.01 3.73 2w9vA41 GLY 44 HA3 0.13 0.24 0.50 -0.51 4.01 4.37