============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 18 1.040 -3.265 7.700 3.966 -99.200 -91.000 TRP6 18 1.020 -5.479 6.761 3.976 -99.200 -91.000 TYR 20 0.840 4.322 5.878 2.936 -99.200 -91.000 TYR 27 0.840 -1.523 0.074 4.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zuvA12 VAL 1 HA -0.00 -0.09 0.24 -0.75 4.13 3.53 1zuvA12 VAL 1 HB 0.10 0.01 0.13 -0.04 2.12 2.31 1zuvA12 VAL 1 HG13 0.03 -0.00 -0.06 -0.04 0.97 0.90 1zuvA12 VAL 1 HG23 0.04 -0.00 0.04 -0.04 0.95 1.00 1zuvA12 GLY 2 H -0.17 0.06 0.16 -0.55 8.43 7.93 1zuvA12 GLY 2 HA2 -0.13 -0.02 0.33 -0.51 4.01 3.68 1zuvA12 GLY 2 HA3 -0.08 0.19 0.80 -0.51 4.01 4.40 1zuvA12 GLU 3 H -0.56 -0.02 0.11 -0.55 8.60 7.58 1zuvA12 GLU 3 HA -0.75 0.16 0.74 -0.75 4.29 3.70 1zuvA12 GLU 3 HB2 -0.12 0.14 0.07 -0.04 2.09 2.14 1zuvA12 GLU 3 HB3 -0.28 0.03 0.09 -0.04 1.99 1.79 1zuvA12 GLU 3 HG2 -0.14 -0.05 0.02 -0.04 2.34 2.13 1zuvA12 GLU 3 HG3 -0.05 0.03 0.02 -0.04 2.34 2.30 1zuvA12 CYS 4 H -0.05 0.70 0.25 -0.55 8.50 8.85 1zuvA12 CYS 4 HA -0.03 0.10 0.42 -0.75 4.58 4.31 1zuvA12 CYS 4 HB2 0.03 0.01 -0.09 -0.04 2.97 2.87 1zuvA12 CYS 4 HB3 0.02 -0.06 -0.28 -0.04 2.97 2.60 1zuvA12 VAL 5 H -0.02 0.68 0.25 -0.55 8.24 8.61 1zuvA12 VAL 5 HA -0.03 0.11 0.19 -0.75 4.13 3.65 1zuvA12 VAL 5 HB -0.01 -0.25 0.20 -0.04 2.12 2.03 1zuvA12 VAL 5 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 1zuvA12 VAL 5 HG23 -0.02 0.05 0.00 -0.04 0.95 0.95 1zuvA12 ARG 6 H -0.00 -0.11 0.12 -0.55 8.46 7.92 1zuvA12 ARG 6 HA 0.00 0.25 0.14 -0.75 4.34 3.98 1zuvA12 ARG 6 HB2 0.00 -0.07 0.07 -0.04 1.90 1.87 1zuvA12 ARG 6 HB3 0.00 0.02 0.20 -0.04 1.80 1.99 1zuvA12 ARG 6 HG2 -0.00 -0.02 -0.21 -0.04 1.67 1.39 1zuvA12 ARG 6 HG3 0.00 -0.04 0.03 -0.04 1.67 1.62 1zuvA12 ARG 6 HD2 0.00 -0.05 0.10 -0.04 3.22 3.23 1zuvA12 ARG 6 HD3 0.00 0.24 0.31 -0.04 3.22 3.72 1zuvA12 GLY 7 H 0.01 0.05 -0.26 -0.55 8.43 7.67 1zuvA12 GLY 7 HA2 0.03 0.09 0.22 -0.51 4.01 3.83 1zuvA12 GLY 7 HA3 0.02 0.18 0.58 -0.51 4.01 4.27 1zuvA12 ARG 8 H 0.01 -0.07 0.08 -0.55 8.46 7.92 1zuvA12 ARG 8 HA 0.01 0.18 0.73 -0.75 4.34 4.50 1zuvA12 ARG 8 HB2 0.00 -0.11 0.12 -0.04 1.90 1.87 1zuvA12 ARG 8 HB3 -0.00 0.11 -0.02 -0.04 1.80 1.84 1zuvA12 ARG 8 HG2 0.01 0.04 0.03 -0.04 1.67 1.71 1zuvA12 ARG 8 HG3 0.00 -0.00 0.01 -0.04 1.67 1.64 1zuvA12 ARG 8 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 1zuvA12 ARG 8 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 1zuvA12 CYS 9 H 0.00 0.34 0.24 -0.55 8.50 8.53 1zuvA12 CYS 9 HA -0.02 0.11 0.50 -0.75 4.58 4.41 1zuvA12 CYS 9 HB2 0.01 -0.03 -0.07 -0.04 2.97 2.84 1zuvA12 CYS 9 HB3 -0.01 0.02 0.11 -0.04 2.97 3.05 1zuvA12 PRO 10 HA -0.02 0.06 0.35 -0.51 4.44 4.33 1zuvA12 PRO 10 HB2 -0.03 0.09 -0.01 -0.04 2.28 2.29 1zuvA12 PRO 10 HB3 -0.02 0.00 0.15 -0.04 2.02 2.11 1zuvA12 PRO 10 HG2 -0.04 0.08 0.04 -0.04 2.03 2.07 1zuvA12 PRO 10 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 1zuvA12 PRO 10 HD2 -0.04 0.08 0.15 -0.04 3.68 3.84 1zuvA12 PRO 10 HD3 -0.03 0.14 0.17 -0.04 3.65 3.89 1zuvA12 SER 11 H -0.02 0.11 0.15 -0.55 8.46 8.15 1zuvA12 SER 11 HA -0.01 0.03 0.51 -0.75 4.49 4.26 1zuvA12 SER 11 HB2 -0.01 0.01 0.15 -0.04 3.95 4.05 1zuvA12 SER 11 HB3 -0.01 0.04 0.06 -0.04 3.93 3.98 1zuvA12 GLY 12 H -0.00 0.13 0.23 -0.55 8.43 8.24 1zuvA12 GLY 12 HA2 -0.00 0.01 0.36 -0.51 4.01 3.87 1zuvA12 GLY 12 HA3 -0.01 0.05 0.43 -0.51 4.01 3.97 1zuvA12 MET 13 H -0.01 0.35 -0.48 -0.55 8.47 7.78 1zuvA12 MET 13 HA -0.03 0.08 0.33 -0.75 4.52 4.15 1zuvA12 MET 13 HB2 0.00 -0.10 -0.06 -0.04 2.15 1.95 1zuvA12 MET 13 HB3 -0.02 0.02 -0.13 -0.04 2.03 1.87 1zuvA12 MET 13 HG2 0.00 -0.00 -0.20 -0.04 2.63 2.39 1zuvA12 MET 13 HG3 0.01 -0.05 -0.06 -0.04 2.56 2.41 1zuvA12 MET 13 HE3 0.02 -0.02 0.03 -0.04 2.10 2.09 1zuvA12 CYS 14 H 0.02 0.34 0.09 -0.55 8.50 8.40 1zuvA12 CYS 14 HA 0.07 0.09 0.37 -0.75 4.58 4.35 1zuvA12 CYS 14 HB2 0.14 -0.19 -0.24 -0.04 2.97 2.64 1zuvA12 CYS 14 HB3 0.10 0.18 -0.04 -0.04 2.97 3.17 1zuvA12 CYS 15 H 0.08 0.12 -0.05 -0.55 8.50 8.10 1zuvA12 CYS 15 HA 0.16 0.06 0.41 -0.75 4.58 4.46 1zuvA12 CYS 15 HB2 0.06 -0.02 -0.01 -0.04 2.97 2.96 1zuvA12 CYS 15 HB3 0.07 -0.01 0.14 -0.04 2.97 3.12 1zuvA12 SER 16 H 0.28 0.67 0.37 -0.55 8.46 9.23 1zuvA12 SER 16 HA 0.12 0.16 0.40 -0.75 4.49 4.41 1zuvA12 SER 16 HB2 -0.15 0.19 0.22 -0.04 3.95 4.17 1zuvA12 SER 16 HB3 0.21 -0.35 0.13 -0.04 3.93 3.87 1zuvA12 GLN 17 H 0.21 0.22 0.13 -0.55 8.47 8.49 1zuvA12 GLN 17 HA 0.05 0.12 0.52 -0.75 4.36 4.30 1zuvA12 GLN 17 HB2 0.06 0.04 0.11 -0.04 2.15 2.32 1zuvA12 GLN 17 HB3 0.15 0.00 0.07 -0.04 2.02 2.21 1zuvA12 GLN 17 HG2 -0.16 -0.01 0.01 -0.04 2.40 2.20 1zuvA12 GLN 17 HG3 -0.33 0.01 -0.07 -0.04 2.39 1.96 1zuvA12 GLN 17 HE21 -0.10 0.01 0.23 -0.04 6.97 7.07 1zuvA12 GLN 17 HE22 -0.06 -0.00 0.06 -0.04 7.69 7.65 1zuvA12 TRP 18 H 0.53 0.05 -0.35 -0.55 7.97 7.65 1zuvA12 TRP 18 HA -0.03 0.13 0.55 -0.75 4.62 4.52 1zuvA12 TRP 18 HB2 -0.11 -0.00 0.03 -0.04 3.23 3.11 1zuvA12 TRP 18 HB3 -0.12 0.03 0.06 -0.04 3.23 3.16 1zuvA12 TRP 18 HD1 -0.14 0.01 0.01 -0.04 7.22 7.06 1zuvA12 TRP 18 HE1 -0.08 -0.01 -0.01 -0.04 10.20 10.06 1zuvA12 TRP 18 HE3 -0.14 -0.13 0.00 -0.04 7.59 7.28 1zuvA12 TRP 18 HZ2 -0.06 -0.01 -0.02 -0.04 7.44 7.31 1zuvA12 TRP 18 HZ3 -0.10 0.00 -0.03 -0.04 7.13 6.97 1zuvA12 TRP 18 HH2 -0.06 -0.00 -0.02 -0.04 7.19 7.07 1zuvA12 GLY 19 H 0.22 0.51 -0.49 -0.55 8.43 8.12 1zuvA12 GLY 19 HA2 0.15 0.09 0.24 -0.51 4.01 3.98 1zuvA12 GLY 19 HA3 0.20 0.08 0.42 -0.51 4.01 4.20 1zuvA12 TYR 20 H 0.37 0.02 -0.17 -0.55 8.29 7.96 1zuvA12 TYR 20 HA 0.12 0.13 0.92 -0.75 4.56 4.98 1zuvA12 TYR 20 HB2 0.17 -0.10 -0.14 -0.04 3.06 2.95 1zuvA12 TYR 20 HB3 0.21 0.16 -0.09 -0.04 2.98 3.21 1zuvA12 TYR 20 HD2 0.10 0.04 -0.33 -0.04 7.15 6.93 1zuvA12 TYR 20 HE2 0.06 0.12 -0.16 -0.04 6.85 6.83 1zuvA12 CYS 21 H 0.04 0.83 0.30 -0.55 8.50 9.12 1zuvA12 CYS 21 HA 0.08 -0.01 0.54 -0.75 4.58 4.44 1zuvA12 CYS 21 HB2 -0.03 0.07 0.11 -0.04 2.97 3.07 1zuvA12 CYS 21 HB3 -0.04 -0.09 0.08 -0.04 2.97 2.88 1zuvA12 GLY 22 H -0.20 0.19 0.19 -0.55 8.43 8.06 1zuvA12 GLY 22 HA2 -0.46 0.02 0.31 -0.51 4.01 3.37 1zuvA12 GLY 22 HA3 -1.66 0.16 0.49 -0.51 4.01 2.50 1zuvA12 LYS 23 H -0.67 0.30 0.18 -0.55 8.42 7.67 1zuvA12 LYS 23 HA -0.06 0.06 0.61 -0.75 4.32 4.17 1zuvA12 LYS 23 HB2 -0.13 -0.03 -0.03 -0.04 1.87 1.64 1zuvA12 LYS 23 HB3 -0.05 0.21 0.06 -0.04 1.79 1.97 1zuvA12 LYS 23 HG2 -0.14 -0.12 -0.50 -0.04 1.46 0.66 1zuvA12 LYS 23 HG3 -0.07 0.02 -0.11 -0.04 1.46 1.26 1zuvA12 LYS 23 HD2 -0.05 -0.02 0.17 -0.04 1.69 1.75 1zuvA12 LYS 23 HD3 -0.05 0.04 -0.22 -0.04 1.68 1.42 1zuvA12 LYS 23 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1zuvA12 LYS 23 HE3 -0.02 0.19 0.05 -0.04 2.99 3.18 1zuvA12 GLY 24 H 0.03 0.42 0.09 -0.55 8.43 8.43 1zuvA12 GLY 24 HA2 0.04 0.20 0.24 -0.51 4.01 3.98 1zuvA12 GLY 24 HA3 0.06 0.20 0.72 -0.51 4.01 4.48 1zuvA12 PRO 25 HA 0.04 -0.00 0.33 -0.51 4.44 4.30 1zuvA12 PRO 25 HB2 0.01 0.06 0.11 -0.04 2.28 2.43 1zuvA12 PRO 25 HB3 0.02 0.08 0.16 -0.04 2.02 2.25 1zuvA12 PRO 25 HG2 -0.01 0.05 0.02 -0.04 2.03 2.06 1zuvA12 PRO 25 HG3 0.01 0.07 0.10 -0.04 2.03 2.16 1zuvA12 PRO 25 HD2 0.03 0.14 0.22 -0.04 3.68 4.03 1zuvA12 PRO 25 HD3 0.02 0.26 0.22 -0.04 3.65 4.12 1zuvA12 LYS 26 H 0.05 0.15 -0.66 -0.55 8.42 7.40 1zuvA12 LYS 26 HA -0.27 0.20 0.71 -0.75 4.32 4.21 1zuvA12 LYS 26 HB2 -0.29 -0.02 -0.03 -0.04 1.87 1.49 1zuvA12 LYS 26 HB3 -0.69 0.05 -0.05 -0.04 1.79 1.06 1zuvA12 LYS 26 HG2 -1.47 -0.02 0.12 -0.04 1.46 0.04 1zuvA12 LYS 26 HG3 -0.79 0.01 0.01 -0.04 1.46 0.65 1zuvA12 LYS 26 HD2 -1.06 0.01 -0.00 -0.04 1.69 0.59 1zuvA12 LYS 26 HD3 -0.63 0.02 -0.01 -0.04 1.68 1.01 1zuvA12 LYS 26 HE2 -2.99 -0.04 0.02 -0.04 2.99 -0.06 1zuvA12 LYS 26 HE3 -1.10 0.04 -0.01 -0.04 2.99 1.88 1zuvA12 TYR 27 H 0.04 -0.02 -0.50 -0.55 8.29 7.26 1zuvA12 TYR 27 HA 0.06 0.11 0.61 -0.75 4.56 4.58 1zuvA12 TYR 27 HB2 -0.01 -0.09 -0.29 -0.04 3.06 2.62 1zuvA12 TYR 27 HB3 0.02 0.24 -0.21 -0.04 2.98 2.98 1zuvA12 TYR 27 HD2 -0.01 0.10 -0.24 -0.04 7.15 6.95 1zuvA12 TYR 27 HE2 -0.02 0.02 -0.36 -0.04 6.85 6.44 1zuvA12 CYS 28 H 0.15 0.41 0.17 -0.55 8.50 8.68 1zuvA12 CYS 28 HA 0.08 0.25 0.77 -0.75 4.58 4.92 1zuvA12 CYS 28 HB2 0.09 -0.01 -0.05 -0.04 2.97 2.96 1zuvA12 CYS 28 HB3 0.05 -0.33 -0.10 -0.04 2.97 2.54 1zuvA12 GLY 29 H 0.07 0.34 -0.21 -0.55 8.43 8.09 1zuvA12 GLY 29 HA2 0.03 0.05 0.36 -0.51 4.01 3.95 1zuvA12 GLY 29 HA3 0.03 0.19 0.32 -0.51 4.01 4.04 1zuvA12 ARG 30 H 0.04 0.16 -0.18 -0.55 8.46 7.93 1zuvA12 ARG 30 HA 0.02 0.18 0.59 -0.75 4.34 4.38 1zuvA12 ARG 30 HB2 0.01 0.08 -0.13 -0.04 1.90 1.82 1zuvA12 ARG 30 HB3 0.02 0.06 0.00 -0.04 1.80 1.83 1zuvA12 ARG 30 HG2 0.01 0.04 0.01 -0.04 1.67 1.68 1zuvA12 ARG 30 HG3 0.00 0.02 0.05 -0.04 1.67 1.70 1zuvA12 ARG 30 HD2 0.00 -0.07 0.10 -0.04 3.22 3.21 1zuvA12 ARG 30 HD3 0.00 0.04 0.04 -0.04 3.22 3.26