============================================================================= 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 3 0.840 -8.844 5.991 -2.436 -99.200 -91.000 PHE 6 1.000 -6.367 4.939 2.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlhA9 ALA 1 HA 0.04 -0.11 0.23 -0.75 4.34 3.74 2rlhA9 ALA 1 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 2rlhA9 LEU 2 H -0.07 -0.07 0.15 -0.55 8.37 7.84 2rlhA9 LEU 2 HA -0.30 0.14 0.48 -0.75 4.35 3.91 2rlhA9 LEU 2 HB2 -0.88 -0.04 -0.07 -0.04 1.64 0.61 2rlhA9 LEU 2 HB3 -0.20 0.15 0.17 -0.04 1.64 1.72 2rlhA9 LEU 2 HG -0.16 -0.20 -0.31 -0.04 1.64 0.93 2rlhA9 LEU 2 HD13 0.03 0.00 -0.06 -0.04 0.93 0.86 2rlhA9 LEU 2 HD23 -0.03 0.07 -0.15 -0.04 0.89 0.75 2rlhA9 TYR 3 H -0.27 0.19 0.19 -0.55 8.29 7.84 2rlhA9 TYR 3 HA -0.39 0.11 0.38 -0.75 4.56 3.91 2rlhA9 TYR 3 HB2 -0.08 -0.02 0.10 -0.04 3.06 3.02 2rlhA9 TYR 3 HB3 -0.00 0.07 0.01 -0.04 2.98 3.01 2rlhA9 TYR 3 HD2 0.08 -0.04 0.07 -0.04 7.15 7.22 2rlhA9 TYR 3 HE2 0.08 0.05 0.01 -0.04 6.85 6.95 2rlhA9 LYS 4 H -0.11 -0.01 -0.65 -0.55 8.42 7.09 2rlhA9 LYS 4 HA -0.02 0.08 0.34 -0.75 4.32 3.97 2rlhA9 LYS 4 HB2 -0.04 0.07 0.03 -0.04 1.87 1.89 2rlhA9 LYS 4 HB3 -0.04 -0.00 0.05 -0.04 1.79 1.75 2rlhA9 LYS 4 HG2 -0.15 -0.03 0.01 -0.04 1.46 1.25 2rlhA9 LYS 4 HG3 -0.07 0.07 -0.06 -0.04 1.46 1.37 2rlhA9 LYS 4 HD2 -0.05 0.06 -0.08 -0.04 1.69 1.57 2rlhA9 LYS 4 HD3 -0.14 -0.36 -0.18 -0.04 1.68 0.96 2rlhA9 LYS 4 HE2 -0.11 0.18 -0.75 -0.04 2.99 2.27 2rlhA9 LYS 4 HE3 -0.10 0.02 -0.08 -0.04 2.99 2.79 2rlhA9 LYS 5 H -0.31 0.71 -0.06 -0.55 8.42 8.21 2rlhA9 LYS 5 HA -0.02 0.08 0.55 -0.75 4.32 4.18 2rlhA9 LYS 5 HB2 0.03 -0.01 0.08 -0.04 1.87 1.93 2rlhA9 LYS 5 HB3 -0.09 -0.00 0.11 -0.04 1.79 1.77 2rlhA9 LYS 5 HG2 -0.81 -0.05 0.05 -0.04 1.46 0.62 2rlhA9 LYS 5 HG3 0.18 -0.02 -0.08 -0.04 1.46 1.50 2rlhA9 LYS 5 HD2 -0.29 -0.06 0.17 -0.04 1.69 1.48 2rlhA9 LYS 5 HD3 -0.55 -0.12 0.09 -0.04 1.68 1.06 2rlhA9 LYS 5 HE2 0.06 0.00 0.02 -0.04 2.99 3.03 2rlhA9 LYS 5 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.96 2rlhA9 PHE 6 H -0.38 0.19 -0.24 -0.55 8.34 7.36 2rlhA9 PHE 6 HA 0.00 0.07 0.49 -0.75 4.62 4.43 2rlhA9 PHE 6 HB2 0.06 0.04 0.12 -0.04 3.15 3.33 2rlhA9 PHE 6 HB3 0.01 0.02 0.06 -0.04 3.06 3.10 2rlhA9 PHE 6 HD2 -0.21 -0.01 -0.13 -0.04 7.28 6.89 2rlhA9 PHE 6 HE2 -0.27 0.02 -0.07 -0.04 7.38 7.02 2rlhA9 PHE 6 HZ -0.14 0.05 -0.07 -0.04 7.32 7.12 2rlhA9 LYS 7 H 0.10 0.71 -0.10 -0.55 8.42 8.57 2rlhA9 LYS 7 HA 0.10 0.07 0.42 -0.75 4.32 4.16 2rlhA9 LYS 7 HB2 0.04 0.08 0.02 -0.04 1.87 1.98 2rlhA9 LYS 7 HB3 0.05 -0.00 0.02 -0.04 1.79 1.82 2rlhA9 LYS 7 HG2 0.08 -0.02 -0.05 -0.04 1.46 1.42 2rlhA9 LYS 7 HG3 0.09 0.37 -0.08 -0.04 1.46 1.80 2rlhA9 LYS 7 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 2rlhA9 LYS 7 HD3 0.03 -0.12 -0.17 -0.04 1.68 1.38 2rlhA9 LYS 7 HE2 0.01 0.29 0.21 -0.04 2.99 3.46 2rlhA9 LYS 7 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 2rlhA9 LYS 8 H 0.06 0.32 -0.36 -0.55 8.42 7.88 2rlhA9 LYS 8 HA 0.03 0.04 0.38 -0.75 4.32 4.01 2rlhA9 LYS 8 HB2 0.05 0.40 0.27 -0.04 1.87 2.54 2rlhA9 LYS 8 HB3 0.04 -0.02 0.03 -0.04 1.79 1.79 2rlhA9 LYS 8 HG2 0.01 -0.02 0.08 -0.04 1.46 1.50 2rlhA9 LYS 8 HG3 0.02 -0.04 0.08 -0.04 1.46 1.47 2rlhA9 LYS 8 HD2 0.02 -0.10 0.16 -0.04 1.69 1.73 2rlhA9 LYS 8 HD3 -0.00 0.02 0.05 -0.04 1.68 1.71 2rlhA9 LYS 8 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 2rlhA9 LYS 8 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 2rlhA9 LYS 9 H 0.08 0.43 -0.17 -0.55 8.42 8.21 2rlhA9 LYS 9 HA 0.04 0.02 0.44 -0.75 4.32 4.06 2rlhA9 LYS 9 HB2 0.07 0.14 0.08 -0.04 1.87 2.13 2rlhA9 LYS 9 HB3 0.03 -0.02 0.10 -0.04 1.79 1.87 2rlhA9 LYS 9 HG2 0.04 -0.01 0.04 -0.04 1.46 1.49 2rlhA9 LYS 9 HG3 0.05 -0.06 0.06 -0.04 1.46 1.47 2rlhA9 LYS 9 HD2 0.17 0.10 0.16 -0.04 1.69 2.08 2rlhA9 LYS 9 HD3 0.09 -0.05 -0.00 -0.04 1.68 1.68 2rlhA9 LYS 9 HE2 0.09 0.09 0.08 -0.04 2.99 3.22 2rlhA9 LYS 9 HE3 0.18 -0.11 -0.14 -0.04 2.99 2.88 2rlhA9 LEU 10 H 0.07 0.25 -0.89 -0.55 8.37 7.26 2rlhA9 LEU 10 HA 0.04 0.06 0.66 -0.75 4.35 4.35 2rlhA9 LEU 10 HB2 0.08 0.06 0.21 -0.04 1.64 1.96 2rlhA9 LEU 10 HB3 0.05 -0.03 0.08 -0.04 1.64 1.69 2rlhA9 LEU 10 HG 0.04 -0.01 -0.03 -0.04 1.64 1.60 2rlhA9 LEU 10 HD13 0.09 0.05 -0.08 -0.04 0.93 0.96 2rlhA9 LEU 10 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 2rlhA9 LEU 11 H 0.04 0.47 -0.39 -0.55 8.37 7.94 2rlhA9 LEU 11 HA 0.02 0.11 0.65 -0.75 4.35 4.38 2rlhA9 LEU 11 HB2 0.02 0.13 0.27 -0.04 1.64 2.01 2rlhA9 LEU 11 HB3 0.02 -0.06 0.08 -0.04 1.64 1.63 2rlhA9 LEU 11 HG 0.03 0.16 0.00 -0.04 1.64 1.79 2rlhA9 LEU 11 HD13 0.02 -0.02 0.01 -0.04 0.93 0.89 2rlhA9 LEU 11 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 2rlhA9 LYS 12 H 0.02 0.37 0.05 -0.55 8.42 8.31 2rlhA9 LYS 12 HA 0.01 0.10 0.51 -0.75 4.32 4.19 2rlhA9 LYS 12 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 2rlhA9 LYS 12 HB3 0.02 0.05 0.15 -0.04 1.79 1.96 2rlhA9 LYS 12 HG2 0.01 -0.01 -0.44 -0.04 1.46 0.98 2rlhA9 LYS 12 HG3 0.01 0.05 -0.03 -0.04 1.46 1.45 2rlhA9 LYS 12 HD2 0.02 -0.03 0.06 -0.04 1.69 1.69 2rlhA9 LYS 12 HD3 0.02 0.25 0.19 -0.04 1.68 2.11 2rlhA9 LYS 12 HE2 0.01 0.01 0.00 -0.04 2.99 2.98 2rlhA9 LYS 12 HE3 0.01 -0.04 0.04 -0.04 2.99 2.97 2rlhA9 SER 13 H 0.02 0.28 -0.43 -0.55 8.46 7.79 2rlhA9 SER 13 HA 0.01 -0.20 0.38 -0.75 4.49 3.93 2rlhA9 SER 13 HB2 0.01 0.05 -0.19 -0.04 3.95 3.78 2rlhA9 SER 13 HB3 0.02 0.31 0.08 -0.04 3.93 4.30 2rlhA9 LEU 14 H 0.02 0.07 -0.84 -0.55 8.37 7.07 2rlhA9 LEU 14 HA 0.01 0.04 0.44 -0.75 4.35 4.09 2rlhA9 LEU 14 HB2 0.02 -0.07 0.17 -0.04 1.64 1.72 2rlhA9 LEU 14 HB3 0.02 0.08 0.41 -0.04 1.64 2.11 2rlhA9 LEU 14 HG 0.01 -0.01 -0.33 -0.04 1.64 1.28 2rlhA9 LEU 14 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 2rlhA9 LEU 14 HD23 0.01 -0.05 0.03 -0.04 0.89 0.84 2rlhA9 LYS 15 H 0.01 0.18 -0.45 -0.55 8.42 7.61 2rlhA9 LYS 15 HA 0.01 0.13 0.61 -0.75 4.32 4.32 2rlhA9 LYS 15 HB2 0.01 0.03 0.10 -0.04 1.87 1.97 2rlhA9 LYS 15 HB3 0.01 -0.05 0.24 -0.04 1.79 1.95 2rlhA9 LYS 15 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 2rlhA9 LYS 15 HG3 0.01 -0.03 0.02 -0.04 1.46 1.41 2rlhA9 LYS 15 HD2 0.01 -0.09 0.05 -0.04 1.69 1.62 2rlhA9 LYS 15 HD3 0.00 0.07 -0.50 -0.04 1.68 1.21 2rlhA9 LYS 15 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2rlhA9 LYS 15 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2rlhA9 ARG 16 H 0.01 0.27 0.14 -0.55 8.46 8.33 2rlhA9 ARG 16 HA 0.00 0.19 0.68 -0.75 4.34 4.46 2rlhA9 ARG 16 HB2 0.00 -0.02 0.08 -0.04 1.90 1.92 2rlhA9 ARG 16 HB3 0.01 -0.01 0.05 -0.04 1.80 1.80 2rlhA9 ARG 16 HG2 0.00 -0.02 0.03 -0.04 1.67 1.65 2rlhA9 ARG 16 HG3 0.00 -0.01 0.03 -0.04 1.67 1.65 2rlhA9 ARG 16 HD2 0.00 0.07 0.19 -0.04 3.22 3.44 2rlhA9 ARG 16 HD3 0.00 0.00 0.06 -0.04 3.22 3.25 2rlhA9 LEU 17 H 0.01 0.13 -0.44 -0.55 8.37 7.52 2rlhA9 LEU 17 HA 0.01 0.35 0.40 -0.75 4.35 4.35 2rlhA9 LEU 17 HB2 0.01 -0.05 0.12 -0.04 1.64 1.67 2rlhA9 LEU 17 HB3 0.00 0.01 -0.45 -0.04 1.64 1.16 2rlhA9 LEU 17 HG 0.00 -0.03 -0.00 -0.04 1.64 1.58 2rlhA9 LEU 17 HD13 0.00 -0.04 0.10 -0.04 0.93 0.95 2rlhA9 LEU 17 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 2rlhA9 GLY 18 H 0.01 0.18 -0.23 -0.55 8.43 7.84 2rlhA9 GLY 18 HA2 0.01 -0.02 -0.08 -0.51 4.01 3.40 2rlhA9 GLY 18 HA3 0.01 0.14 0.23 -0.51 4.01 3.88