============================================================================= 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 3.428 3.918 5.705 -99.200 -91.000 TYR 26 0.840 -3.216 -0.313 4.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwuA4 VAL 1 HA -0.74 -0.10 0.21 -0.75 4.13 2.75 1zwuA4 VAL 1 HB -0.00 -0.07 0.06 -0.04 2.12 2.07 1zwuA4 VAL 1 HG13 0.07 0.02 0.10 -0.04 0.97 1.12 1zwuA4 VAL 1 HG23 -0.05 -0.02 0.02 -0.04 0.95 0.86 1zwuA4 GLY 2 H -0.38 0.10 0.04 -0.55 8.43 7.64 1zwuA4 GLY 2 HA2 -0.01 -0.03 0.41 -0.51 4.01 3.87 1zwuA4 GLY 2 HA3 -0.12 0.09 0.68 -0.51 4.01 4.14 1zwuA4 GLU 3 H -0.36 0.72 -0.57 -0.55 8.60 7.84 1zwuA4 GLU 3 HA -0.16 0.28 0.54 -0.75 4.29 4.19 1zwuA4 GLU 3 HB2 -0.04 0.04 0.13 -0.04 2.09 2.19 1zwuA4 GLU 3 HB3 -0.04 0.07 -0.07 -0.04 1.99 1.91 1zwuA4 GLU 3 HG2 -0.09 0.01 -0.17 -0.04 2.34 2.05 1zwuA4 GLU 3 HG3 -0.07 -0.09 -0.59 -0.04 2.34 1.55 1zwuA4 CYS 4 H -0.02 0.37 0.05 -0.55 8.50 8.35 1zwuA4 CYS 4 HA -0.03 0.20 0.35 -0.75 4.58 4.34 1zwuA4 CYS 4 HB2 0.01 -0.10 -0.09 -0.04 2.97 2.75 1zwuA4 CYS 4 HB3 0.01 0.23 -0.44 -0.04 2.97 2.73 1zwuA4 VAL 5 H -0.03 0.54 -0.04 -0.55 8.24 8.16 1zwuA4 VAL 5 HA -0.03 0.02 0.18 -0.75 4.13 3.54 1zwuA4 VAL 5 HB -0.02 -0.04 -0.07 -0.04 2.12 1.95 1zwuA4 VAL 5 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.81 1zwuA4 VAL 5 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.88 1zwuA4 ARG 6 H -0.01 0.18 0.27 -0.55 8.46 8.34 1zwuA4 ARG 6 HA -0.00 0.05 0.38 -0.75 4.34 4.01 1zwuA4 ARG 6 HB2 -0.00 0.06 0.10 -0.04 1.90 2.02 1zwuA4 ARG 6 HB3 -0.00 0.01 0.19 -0.04 1.80 1.96 1zwuA4 ARG 6 HG2 -0.01 -0.07 -0.05 -0.04 1.67 1.50 1zwuA4 ARG 6 HG3 -0.00 0.01 0.01 -0.04 1.67 1.64 1zwuA4 ARG 6 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.21 1zwuA4 ARG 6 HD3 -0.00 0.04 0.11 -0.04 3.22 3.32 1zwuA4 GLY 7 H -0.00 0.61 -0.43 -0.55 8.43 8.06 1zwuA4 GLY 7 HA2 0.01 -0.02 0.17 -0.51 4.01 3.66 1zwuA4 GLY 7 HA3 0.01 0.10 0.49 -0.51 4.01 4.10 1zwuA4 ARG 8 H -0.00 0.53 -0.64 -0.55 8.46 7.80 1zwuA4 ARG 8 HA 0.01 0.15 0.55 -0.75 4.34 4.30 1zwuA4 ARG 8 HB2 -0.00 0.18 0.01 -0.04 1.90 2.04 1zwuA4 ARG 8 HB3 -0.00 -0.05 0.09 -0.04 1.80 1.80 1zwuA4 ARG 8 HG2 -0.00 -0.04 -0.04 -0.04 1.67 1.55 1zwuA4 ARG 8 HG3 0.00 -0.00 -0.12 -0.04 1.67 1.52 1zwuA4 ARG 8 HD2 0.00 -0.08 -0.31 -0.04 3.22 2.79 1zwuA4 ARG 8 HD3 -0.00 0.11 -0.07 -0.04 3.22 3.22 1zwuA4 CYS 9 H 0.00 0.27 0.15 -0.55 8.50 8.36 1zwuA4 CYS 9 HA -0.01 0.10 0.64 -0.75 4.58 4.56 1zwuA4 CYS 9 HB2 0.01 0.01 -0.12 -0.04 2.97 2.83 1zwuA4 CYS 9 HB3 -0.00 0.08 -0.13 -0.04 2.97 2.88 1zwuA4 PRO 10 HA -0.01 0.10 0.62 -0.51 4.44 4.64 1zwuA4 PRO 10 HB2 -0.02 0.06 -0.01 -0.04 2.28 2.27 1zwuA4 PRO 10 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 1zwuA4 PRO 10 HG2 -0.02 0.01 -0.03 -0.04 2.03 1.94 1zwuA4 PRO 10 HG3 -0.03 0.08 0.03 -0.04 2.03 2.07 1zwuA4 PRO 10 HD2 -0.02 0.10 0.20 -0.04 3.68 3.92 1zwuA4 PRO 10 HD3 -0.02 0.15 0.11 -0.04 3.65 3.85 1zwuA4 SER 11 H -0.01 0.12 0.13 -0.55 8.46 8.15 1zwuA4 SER 11 HA -0.00 0.06 0.30 -0.75 4.49 4.09 1zwuA4 SER 11 HB2 -0.00 0.04 0.09 -0.04 3.95 4.03 1zwuA4 SER 11 HB3 -0.01 0.01 0.16 -0.04 3.93 4.05 1zwuA4 GLY 12 H -0.00 0.27 0.33 -0.55 8.43 8.48 1zwuA4 GLY 12 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.81 1zwuA4 GLY 12 HA3 -0.01 0.12 0.76 -0.51 4.01 4.37 1zwuA4 MET 13 H -0.01 0.51 0.09 -0.55 8.47 8.51 1zwuA4 MET 13 HA -0.03 0.13 0.82 -0.75 4.52 4.69 1zwuA4 MET 13 HB2 -0.02 -0.01 0.10 -0.04 2.15 2.18 1zwuA4 MET 13 HB3 -0.04 0.07 0.21 -0.04 2.03 2.23 1zwuA4 MET 13 HG2 -0.05 0.00 -0.11 -0.04 2.63 2.43 1zwuA4 MET 13 HG3 -0.03 -0.05 -0.16 -0.04 2.56 2.28 1zwuA4 MET 13 HE3 -0.04 -0.01 -0.06 -0.04 2.10 1.94 1zwuA4 CYS 14 H 0.01 0.75 0.41 -0.55 8.50 9.12 1zwuA4 CYS 14 HA 0.05 0.13 0.69 -0.75 4.58 4.69 1zwuA4 CYS 14 HB2 0.09 0.28 -0.25 -0.04 2.97 3.05 1zwuA4 CYS 14 HB3 0.04 0.06 -0.18 -0.04 2.97 2.86 1zwuA4 CYS 15 H 0.09 0.27 0.09 -0.55 8.50 8.40 1zwuA4 CYS 15 HA 0.16 0.07 0.57 -0.75 4.58 4.63 1zwuA4 CYS 15 HB2 0.05 -0.03 -0.23 -0.04 2.97 2.72 1zwuA4 CYS 15 HB3 0.05 0.01 0.08 -0.04 2.97 3.07 1zwuA4 SER 16 H 0.13 0.58 0.27 -0.55 8.46 8.90 1zwuA4 SER 16 HA -0.16 0.33 0.65 -0.75 4.49 4.56 1zwuA4 SER 16 HB2 -0.37 -0.09 0.10 -0.04 3.95 3.55 1zwuA4 SER 16 HB3 -1.09 -0.02 0.00 -0.04 3.93 2.78 1zwuA4 GLN 17 H -0.11 0.22 0.16 -0.55 8.47 8.20 1zwuA4 GLN 17 HA -0.02 0.13 0.10 -0.75 4.36 3.81 1zwuA4 GLN 17 HB2 -0.03 0.02 0.13 -0.04 2.15 2.22 1zwuA4 GLN 17 HB3 -0.04 0.00 0.14 -0.04 2.02 2.08 1zwuA4 GLN 17 HG2 -0.06 -0.00 0.08 -0.04 2.40 2.38 1zwuA4 GLN 17 HG3 -0.04 0.00 0.06 -0.04 2.39 2.37 1zwuA4 GLN 17 HE21 -0.05 -0.02 0.03 -0.04 6.97 6.89 1zwuA4 GLN 17 HE22 -0.07 0.00 0.03 -0.04 7.69 7.61 1zwuA4 GLY 19 H 0.04 0.54 0.10 -0.55 8.43 8.56 1zwuA4 GLY 19 HA2 0.06 0.03 0.13 -0.51 4.01 3.71 1zwuA4 GLY 19 HA3 0.08 -0.07 0.33 -0.51 4.01 3.84 1zwuA4 TYR 20 H 0.16 0.23 0.04 -0.55 8.29 8.16 1zwuA4 TYR 20 HA 0.06 0.11 0.39 -0.75 4.56 4.37 1zwuA4 TYR 20 HB2 0.02 -0.06 -0.10 -0.04 3.06 2.87 1zwuA4 TYR 20 HB3 0.14 -0.00 -0.05 -0.04 2.98 3.03 1zwuA4 TYR 20 HD2 0.08 0.05 -0.21 -0.04 7.15 7.03 1zwuA4 TYR 20 HE2 0.03 0.08 -0.04 -0.04 6.85 6.88 1zwuA4 CYS 21 H -0.07 0.59 -0.08 -0.55 8.50 8.40 1zwuA4 CYS 21 HA 0.17 0.12 0.77 -0.75 4.58 4.89 1zwuA4 CYS 21 HB2 0.01 -0.10 0.21 -0.04 2.97 3.05 1zwuA4 CYS 21 HB3 -0.05 0.22 0.27 -0.04 2.97 3.38 1zwuA4 GLY 22 H 0.04 0.72 0.43 -0.55 8.43 9.07 1zwuA4 GLY 22 HA2 -0.21 0.05 0.44 -0.51 4.01 3.78 1zwuA4 GLY 22 HA3 -0.72 0.03 0.38 -0.51 4.01 3.19 1zwuA4 LYS 23 H -0.64 0.29 0.22 -0.55 8.42 7.73 1zwuA4 LYS 23 HA -0.12 0.10 0.49 -0.75 4.32 4.04 1zwuA4 LYS 23 HB2 -0.12 -0.01 0.05 -0.04 1.87 1.75 1zwuA4 LYS 23 HB3 -0.06 -0.03 0.12 -0.04 1.79 1.78 1zwuA4 LYS 23 HG2 -0.05 0.07 0.27 -0.04 1.46 1.71 1zwuA4 LYS 23 HG3 -0.10 -0.06 -0.26 -0.04 1.46 1.00 1zwuA4 LYS 23 HD2 -0.03 0.11 -0.07 -0.04 1.69 1.66 1zwuA4 LYS 23 HD3 -0.04 -0.07 -0.02 -0.04 1.68 1.51 1zwuA4 LYS 23 HE2 -0.02 -0.03 0.04 -0.04 2.99 2.94 1zwuA4 LYS 23 HE3 -0.02 -0.11 0.05 -0.04 2.99 2.87 1zwuA4 GLY 24 H 0.03 0.19 0.15 -0.55 8.43 8.26 1zwuA4 GLY 24 HA2 0.06 0.10 0.36 -0.51 4.01 4.01 1zwuA4 GLY 24 HA3 0.15 0.19 0.71 -0.51 4.01 4.55 1zwuA4 PRO 25 HA 0.05 0.09 0.30 -0.51 4.44 4.37 1zwuA4 PRO 25 HB2 0.03 0.09 0.02 -0.04 2.28 2.38 1zwuA4 PRO 25 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 1zwuA4 PRO 25 HG2 0.05 0.03 0.10 -0.04 2.03 2.17 1zwuA4 PRO 25 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 1zwuA4 PRO 25 HD2 0.09 0.15 0.23 -0.04 3.68 4.11 1zwuA4 PRO 25 HD3 0.05 0.16 0.20 -0.04 3.65 4.02 1zwuA4 LYS 26 H 0.09 0.11 -0.20 -0.55 8.42 7.87 1zwuA4 LYS 26 HA -0.04 0.20 0.38 -0.75 4.32 4.10 1zwuA4 LYS 26 HB2 -0.05 -0.03 -0.00 -0.04 1.87 1.75 1zwuA4 LYS 26 HB3 -0.27 0.00 -0.00 -0.04 1.79 1.48 1zwuA4 LYS 26 HG2 -0.02 -0.03 -0.05 -0.04 1.46 1.32 1zwuA4 LYS 26 HG3 -0.04 0.00 -0.00 -0.04 1.46 1.37 1zwuA4 LYS 26 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.59 1zwuA4 LYS 26 HD3 -0.11 -0.05 0.03 -0.04 1.68 1.52 1zwuA4 LYS 26 HE2 -0.04 0.01 -0.08 -0.04 2.99 2.85 1zwuA4 LYS 26 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1zwuA4 TYR 27 H 0.22 0.17 -0.62 -0.55 8.29 7.51 1zwuA4 TYR 27 HA 0.02 0.13 0.35 -0.75 4.56 4.32 1zwuA4 TYR 27 HB2 0.02 -0.07 -0.24 -0.04 3.06 2.72 1zwuA4 TYR 27 HB3 0.02 0.10 -0.55 -0.04 2.98 2.50 1zwuA4 TYR 27 HD2 0.03 -0.01 -0.24 -0.04 7.15 6.90 1zwuA4 TYR 27 HE2 0.08 0.05 -0.24 -0.04 6.85 6.70 1zwuA4 CYS 28 H 0.15 0.42 0.09 -0.55 8.50 8.62 1zwuA4 CYS 28 HA 0.06 0.10 0.56 -0.75 4.58 4.55 1zwuA4 CYS 28 HB2 0.07 0.00 0.06 -0.04 2.97 3.05 1zwuA4 CYS 28 HB3 0.04 0.00 0.03 -0.04 2.97 3.00 1zwuA4 GLY 29 H 0.05 0.31 -0.04 -0.55 8.43 8.20 1zwuA4 GLY 29 HA2 0.02 0.09 0.56 -0.51 4.01 4.16 1zwuA4 GLY 29 HA3 0.02 0.02 0.32 -0.51 4.01 3.85 1zwuA4 ARG 30 H 0.00 0.05 -0.04 -0.55 8.46 7.93 1zwuA4 ARG 30 HA -0.01 0.23 0.09 -0.75 4.34 3.91 1zwuA4 ARG 30 HB2 -0.00 0.02 0.02 -0.04 1.90 1.90 1zwuA4 ARG 30 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.78 1zwuA4 ARG 30 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.62 1zwuA4 ARG 30 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.62 1zwuA4 ARG 30 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 1zwuA4 ARG 30 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14