============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 19 0.840 3.592 5.014 4.822 -99.200 -91.000 TYR 26 0.840 -3.256 0.018 4.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwuA9 VAL 1 HA -0.07 -0.02 0.11 -0.75 4.13 3.40 1zwuA9 VAL 1 HB -0.17 -0.09 0.12 -0.04 2.12 1.94 1zwuA9 VAL 1 HG13 -0.18 0.00 0.02 -0.04 0.97 0.77 1zwuA9 VAL 1 HG23 -0.79 0.02 -0.08 -0.04 0.95 0.05 1zwuA9 GLY 2 H -0.05 0.11 0.05 -0.55 8.43 7.99 1zwuA9 GLY 2 HA2 0.07 0.06 0.47 -0.51 4.01 4.11 1zwuA9 GLY 2 HA3 0.04 -0.00 0.40 -0.51 4.01 3.94 1zwuA9 GLU 3 H 0.22 0.45 0.34 -0.55 8.60 9.07 1zwuA9 GLU 3 HA 0.06 0.17 0.59 -0.75 4.29 4.36 1zwuA9 GLU 3 HB2 -0.06 0.03 0.01 -0.04 2.09 2.03 1zwuA9 GLU 3 HB3 0.03 0.08 0.13 -0.04 1.99 2.18 1zwuA9 GLU 3 HG2 0.07 0.08 0.11 -0.04 2.34 2.57 1zwuA9 GLU 3 HG3 0.04 -0.09 -0.07 -0.04 2.34 2.17 1zwuA9 CYS 4 H -0.05 0.71 0.19 -0.55 8.50 8.80 1zwuA9 CYS 4 HA 0.02 0.21 0.53 -0.75 4.58 4.59 1zwuA9 CYS 4 HB2 -0.02 -0.03 0.01 -0.04 2.97 2.89 1zwuA9 CYS 4 HB3 0.01 0.04 -0.47 -0.04 2.97 2.51 1zwuA9 VAL 5 H 0.01 0.49 0.20 -0.55 8.24 8.40 1zwuA9 VAL 5 HA 0.00 -0.00 0.12 -0.75 4.13 3.49 1zwuA9 VAL 5 HB 0.01 -0.00 0.17 -0.04 2.12 2.25 1zwuA9 VAL 5 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 1zwuA9 VAL 5 HG23 0.02 0.03 0.08 -0.04 0.95 1.04 1zwuA9 ARG 6 H -0.01 0.25 0.35 -0.55 8.46 8.49 1zwuA9 ARG 6 HA -0.01 0.02 0.35 -0.75 4.34 3.94 1zwuA9 ARG 6 HB2 -0.00 0.13 0.23 -0.04 1.90 2.22 1zwuA9 ARG 6 HB3 -0.01 -0.02 0.22 -0.04 1.80 1.96 1zwuA9 ARG 6 HG2 -0.00 -0.07 -0.22 -0.04 1.67 1.33 1zwuA9 ARG 6 HG3 -0.00 0.00 -0.02 -0.04 1.67 1.61 1zwuA9 ARG 6 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 1zwuA9 ARG 6 HD3 -0.01 0.00 0.05 -0.04 3.22 3.23 1zwuA9 GLY 7 H -0.01 0.56 -0.49 -0.55 8.43 7.95 1zwuA9 GLY 7 HA2 -0.01 0.00 0.15 -0.51 4.01 3.64 1zwuA9 GLY 7 HA3 -0.01 0.15 0.61 -0.51 4.01 4.25 1zwuA9 ARG 8 H 0.00 0.25 -0.36 -0.55 8.46 7.79 1zwuA9 ARG 8 HA 0.01 0.16 0.79 -0.75 4.34 4.55 1zwuA9 ARG 8 HB2 0.01 0.02 0.05 -0.04 1.90 1.93 1zwuA9 ARG 8 HB3 0.01 0.05 -0.17 -0.04 1.80 1.64 1zwuA9 ARG 8 HG2 0.00 -0.01 -0.11 -0.04 1.67 1.52 1zwuA9 ARG 8 HG3 0.00 0.02 -0.20 -0.04 1.67 1.45 1zwuA9 ARG 8 HD2 0.01 -0.02 -0.42 -0.04 3.22 2.74 1zwuA9 ARG 8 HD3 0.00 -0.03 -0.13 -0.04 3.22 3.03 1zwuA9 CYS 9 H 0.01 0.22 0.14 -0.55 8.50 8.33 1zwuA9 CYS 9 HA 0.02 0.17 0.76 -0.75 4.58 4.76 1zwuA9 CYS 9 HB2 0.02 0.07 -0.15 -0.04 2.97 2.87 1zwuA9 CYS 9 HB3 0.01 0.03 -0.16 -0.04 2.97 2.81 1zwuA9 PRO 10 HA 0.00 0.09 0.47 -0.51 4.44 4.49 1zwuA9 PRO 10 HB2 -0.00 0.06 -0.06 -0.04 2.28 2.24 1zwuA9 PRO 10 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1zwuA9 PRO 10 HG2 -0.01 -0.00 -0.04 -0.04 2.03 1.93 1zwuA9 PRO 10 HG3 -0.00 0.07 0.02 -0.04 2.03 2.07 1zwuA9 PRO 10 HD2 0.00 0.07 0.15 -0.04 3.68 3.87 1zwuA9 PRO 10 HD3 0.01 0.18 0.15 -0.04 3.65 3.95 1zwuA9 SER 11 H 0.00 0.12 0.14 -0.55 8.46 8.17 1zwuA9 SER 11 HA 0.00 0.07 0.37 -0.75 4.49 4.18 1zwuA9 SER 11 HB2 0.00 0.03 0.10 -0.04 3.95 4.04 1zwuA9 SER 11 HB3 0.00 0.01 0.16 -0.04 3.93 4.07 1zwuA9 GLY 12 H 0.00 0.29 0.37 -0.55 8.43 8.55 1zwuA9 GLY 12 HA2 -0.00 -0.03 0.34 -0.51 4.01 3.81 1zwuA9 GLY 12 HA3 -0.01 0.11 0.65 -0.51 4.01 4.26 1zwuA9 MET 13 H -0.00 0.62 0.19 -0.55 8.47 8.72 1zwuA9 MET 13 HA -0.02 0.20 0.80 -0.75 4.52 4.75 1zwuA9 MET 13 HB2 -0.01 0.00 0.01 -0.04 2.15 2.11 1zwuA9 MET 13 HB3 -0.04 -0.04 0.09 -0.04 2.03 2.00 1zwuA9 MET 13 HG2 -0.03 -0.06 -0.31 -0.04 2.63 2.20 1zwuA9 MET 13 HG3 -0.04 -0.01 -0.11 -0.04 2.56 2.35 1zwuA9 MET 13 HE3 -0.05 -0.01 -0.11 -0.04 2.10 1.89 1zwuA9 CYS 14 H 0.02 0.71 0.37 -0.55 8.50 9.05 1zwuA9 CYS 14 HA 0.04 0.08 0.84 -0.75 4.58 4.79 1zwuA9 CYS 14 HB2 0.11 -0.03 -0.22 -0.04 2.97 2.79 1zwuA9 CYS 14 HB3 0.07 0.11 0.10 -0.04 2.97 3.21 1zwuA9 CYS 15 H 0.06 0.11 0.17 -0.55 8.50 8.29 1zwuA9 CYS 15 HA 0.13 0.08 0.48 -0.75 4.58 4.51 1zwuA9 CYS 15 HB2 0.04 -0.06 -0.03 -0.04 2.97 2.88 1zwuA9 CYS 15 HB3 0.04 0.01 0.04 -0.04 2.97 3.01 1zwuA9 SER 16 H 0.15 0.35 0.23 -0.55 8.46 8.63 1zwuA9 SER 16 HA -0.02 0.19 0.90 -0.75 4.49 4.81 1zwuA9 SER 16 HB2 -0.22 -0.05 0.19 -0.04 3.95 3.82 1zwuA9 SER 16 HB3 -0.25 0.09 0.06 -0.04 3.93 3.79 1zwuA9 GLN 17 H -0.05 0.23 0.12 -0.55 8.47 8.22 1zwuA9 GLN 17 HA -0.02 0.11 0.18 -0.75 4.36 3.87 1zwuA9 GLN 17 HB2 -0.02 0.02 0.12 -0.04 2.15 2.23 1zwuA9 GLN 17 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 1zwuA9 GLN 17 HG2 -0.04 0.00 0.08 -0.04 2.40 2.41 1zwuA9 GLN 17 HG3 -0.03 0.00 0.06 -0.04 2.39 2.38 1zwuA9 GLN 17 HE21 -0.04 -0.02 0.03 -0.04 6.97 6.89 1zwuA9 GLN 17 HE22 -0.07 0.03 0.02 -0.04 7.69 7.64 1zwuA9 GLY 19 H -0.04 0.58 0.20 -0.55 8.43 8.62 1zwuA9 GLY 19 HA2 -0.12 0.00 0.22 -0.51 4.01 3.61 1zwuA9 GLY 19 HA3 -0.29 -0.06 0.34 -0.51 4.01 3.49 1zwuA9 TYR 20 H 0.09 0.19 0.21 -0.55 8.29 8.23 1zwuA9 TYR 20 HA 0.06 0.10 0.85 -0.75 4.56 4.82 1zwuA9 TYR 20 HB2 0.17 -0.06 -0.00 -0.04 3.06 3.13 1zwuA9 TYR 20 HB3 0.14 0.13 -0.10 -0.04 2.98 3.11 1zwuA9 TYR 20 HD2 0.04 -0.01 -0.50 -0.04 7.15 6.64 1zwuA9 TYR 20 HE2 0.02 0.07 -0.11 -0.04 6.85 6.79 1zwuA9 CYS 21 H 0.20 0.74 0.24 -0.55 8.50 9.13 1zwuA9 CYS 21 HA 0.13 0.20 0.58 -0.75 4.58 4.74 1zwuA9 CYS 21 HB2 0.02 0.07 0.05 -0.04 2.97 3.07 1zwuA9 CYS 21 HB3 -0.01 -0.07 -0.03 -0.04 2.97 2.82 1zwuA9 GLY 22 H -0.06 0.62 0.35 -0.55 8.43 8.79 1zwuA9 GLY 22 HA2 -0.37 0.02 0.29 -0.51 4.01 3.44 1zwuA9 GLY 22 HA3 -1.40 0.09 0.47 -0.51 4.01 2.66 1zwuA9 LYS 23 H -0.29 0.25 0.18 -0.55 8.42 8.01 1zwuA9 LYS 23 HA 0.07 0.07 0.47 -0.75 4.32 4.17 1zwuA9 LYS 23 HB2 -0.04 -0.05 0.03 -0.04 1.87 1.76 1zwuA9 LYS 23 HB3 0.01 0.14 0.10 -0.04 1.79 2.00 1zwuA9 LYS 23 HG2 -0.03 -0.02 -0.04 -0.04 1.46 1.33 1zwuA9 LYS 23 HG3 -0.01 0.03 0.07 -0.04 1.46 1.52 1zwuA9 LYS 23 HD2 0.03 -0.12 0.11 -0.04 1.69 1.67 1zwuA9 LYS 23 HD3 0.03 0.02 0.14 -0.04 1.68 1.83 1zwuA9 LYS 23 HE2 0.01 0.17 -0.05 -0.04 2.99 3.08 1zwuA9 LYS 23 HE3 0.01 -0.02 0.06 -0.04 2.99 2.99 1zwuA9 GLY 24 H 0.06 0.56 0.01 -0.55 8.43 8.51 1zwuA9 GLY 24 HA2 0.06 0.15 0.22 -0.51 4.01 3.93 1zwuA9 GLY 24 HA3 0.09 0.13 0.63 -0.51 4.01 4.35 1zwuA9 PRO 25 HA 0.02 0.05 0.36 -0.51 4.44 4.36 1zwuA9 PRO 25 HB2 0.01 -0.01 0.11 -0.04 2.28 2.35 1zwuA9 PRO 25 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 1zwuA9 PRO 25 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 1zwuA9 PRO 25 HG3 0.02 0.14 0.17 -0.04 2.03 2.31 1zwuA9 PRO 25 HD2 0.05 0.11 0.21 -0.04 3.68 4.00 1zwuA9 PRO 25 HD3 0.04 0.17 0.25 -0.04 3.65 4.07 1zwuA9 LYS 26 H 0.02 0.15 -0.19 -0.55 8.42 7.85 1zwuA9 LYS 26 HA -0.18 0.05 0.29 -0.75 4.32 3.72 1zwuA9 LYS 26 HB2 -0.12 0.03 -0.07 -0.04 1.87 1.67 1zwuA9 LYS 26 HB3 -0.78 0.03 -0.03 -0.04 1.79 0.97 1zwuA9 LYS 26 HG2 -0.12 0.01 0.02 -0.04 1.46 1.32 1zwuA9 LYS 26 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.36 1zwuA9 LYS 26 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 1zwuA9 LYS 26 HD3 0.06 0.03 -0.03 -0.04 1.68 1.70 1zwuA9 LYS 26 HE2 -0.09 -0.02 -0.01 -0.04 2.99 2.84 1zwuA9 LYS 26 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1zwuA9 TYR 27 H 0.08 0.26 -0.67 -0.55 8.29 7.42 1zwuA9 TYR 27 HA 0.02 0.19 0.59 -0.75 4.56 4.60 1zwuA9 TYR 27 HB2 0.01 -0.09 -0.55 -0.04 3.06 2.39 1zwuA9 TYR 27 HB3 0.02 0.19 -0.32 -0.04 2.98 2.84 1zwuA9 TYR 27 HD2 0.03 0.14 -0.28 -0.04 7.15 6.99 1zwuA9 TYR 27 HE2 0.05 -0.02 -0.23 -0.04 6.85 6.61 1zwuA9 CYS 28 H 0.12 0.48 -0.03 -0.55 8.50 8.52 1zwuA9 CYS 28 HA 0.05 0.22 0.69 -0.75 4.58 4.79 1zwuA9 CYS 28 HB2 0.09 0.06 -0.28 -0.04 2.97 2.80 1zwuA9 CYS 28 HB3 0.05 -0.27 -0.01 -0.04 2.97 2.70 1zwuA9 GLY 29 H 0.04 0.30 -0.06 -0.55 8.43 8.17 1zwuA9 GLY 29 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 1zwuA9 GLY 29 HA3 0.02 0.14 0.61 -0.51 4.01 4.27 1zwuA9 ARG 30 H 0.03 0.57 -0.53 -0.55 8.46 7.98 1zwuA9 ARG 30 HA 0.03 0.09 0.38 -0.75 4.34 4.09 1zwuA9 ARG 30 HB2 0.02 0.07 -0.08 -0.04 1.90 1.86 1zwuA9 ARG 30 HB3 0.02 0.06 0.01 -0.04 1.80 1.85 1zwuA9 ARG 30 HG2 0.01 0.02 0.02 -0.04 1.67 1.68 1zwuA9 ARG 30 HG3 0.01 0.01 0.04 -0.04 1.67 1.70 1zwuA9 ARG 30 HD2 0.02 -0.08 0.08 -0.04 3.22 3.19 1zwuA9 ARG 30 HD3 0.01 0.03 0.05 -0.04 3.22 3.27