============================================================================= 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 -5.853 8.375 -4.292 -99.200 -91.000 PHE 6 1.000 -6.246 5.288 2.856 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlhA6 ALA 1 HA -0.09 -0.06 0.20 -0.75 4.34 3.64 2rlhA6 ALA 1 HB3 -0.26 -0.02 0.03 -0.04 1.41 1.12 2rlhA6 LEU 2 H -0.60 -0.06 0.16 -0.55 8.37 7.32 2rlhA6 LEU 2 HA -0.40 0.14 0.49 -0.75 4.35 3.82 2rlhA6 LEU 2 HB2 -0.55 -0.04 -0.05 -0.04 1.64 0.96 2rlhA6 LEU 2 HB3 -0.15 0.16 0.19 -0.04 1.64 1.80 2rlhA6 LEU 2 HG -0.06 -0.21 -0.29 -0.04 1.64 1.04 2rlhA6 LEU 2 HD13 0.27 0.01 -0.06 -0.04 0.93 1.11 2rlhA6 LEU 2 HD23 0.00 0.06 -0.14 -0.04 0.89 0.77 2rlhA6 TYR 3 H -0.34 0.18 0.19 -0.55 8.29 7.77 2rlhA6 TYR 3 HA -0.52 0.10 0.38 -0.75 4.56 3.76 2rlhA6 TYR 3 HB2 -0.01 0.08 0.07 -0.04 3.06 3.16 2rlhA6 TYR 3 HB3 -0.01 0.08 0.15 -0.04 2.98 3.16 2rlhA6 TYR 3 HD2 -0.05 0.04 -0.13 -0.04 7.15 6.97 2rlhA6 TYR 3 HE2 -0.03 0.07 -0.00 -0.04 6.85 6.84 2rlhA6 LYS 4 H -0.84 -0.04 -0.72 -0.55 8.42 6.27 2rlhA6 LYS 4 HA -0.06 0.11 0.39 -0.75 4.32 4.01 2rlhA6 LYS 4 HB2 -0.16 0.07 0.01 -0.04 1.87 1.75 2rlhA6 LYS 4 HB3 -0.41 0.01 0.03 -0.04 1.79 1.38 2rlhA6 LYS 4 HG2 -0.40 -0.14 -0.03 -0.04 1.46 0.85 2rlhA6 LYS 4 HG3 -0.20 0.07 -0.13 -0.04 1.46 1.16 2rlhA6 LYS 4 HD2 -0.19 0.06 -0.06 -0.04 1.69 1.46 2rlhA6 LYS 4 HD3 -0.39 -0.03 -0.06 -0.04 1.68 1.16 2rlhA6 LYS 4 HE2 -0.37 -0.20 -0.54 -0.04 2.99 1.84 2rlhA6 LYS 4 HE3 -0.22 0.04 -0.13 -0.04 2.99 2.65 2rlhA6 LYS 5 H -0.43 0.63 -0.02 -0.55 8.42 8.05 2rlhA6 LYS 5 HA -0.06 0.10 0.57 -0.75 4.32 4.18 2rlhA6 LYS 5 HB2 0.00 0.01 0.09 -0.04 1.87 1.92 2rlhA6 LYS 5 HB3 -0.14 0.01 0.13 -0.04 1.79 1.75 2rlhA6 LYS 5 HG2 -0.82 -0.07 0.15 -0.04 1.46 0.67 2rlhA6 LYS 5 HG3 0.22 -0.01 -0.06 -0.04 1.46 1.57 2rlhA6 LYS 5 HD2 -0.36 -0.05 0.22 -0.04 1.69 1.45 2rlhA6 LYS 5 HD3 -0.24 -0.05 0.07 -0.04 1.68 1.42 2rlhA6 LYS 5 HE2 0.07 0.01 0.03 -0.04 2.99 3.06 2rlhA6 LYS 5 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.96 2rlhA6 PHE 6 H -0.50 0.27 -0.14 -0.55 8.34 7.42 2rlhA6 PHE 6 HA 0.02 0.08 0.45 -0.75 4.62 4.41 2rlhA6 PHE 6 HB2 0.06 0.08 0.05 -0.04 3.15 3.31 2rlhA6 PHE 6 HB3 0.03 0.02 0.08 -0.04 3.06 3.15 2rlhA6 PHE 6 HD2 0.04 -0.01 -0.08 -0.04 7.28 7.20 2rlhA6 PHE 6 HE2 0.03 0.02 -0.06 -0.04 7.38 7.33 2rlhA6 PHE 6 HZ 0.01 0.04 -0.06 -0.04 7.32 7.27 2rlhA6 LYS 7 H 0.06 0.36 -0.48 -0.55 8.42 7.80 2rlhA6 LYS 7 HA 0.10 0.06 0.43 -0.75 4.32 4.15 2rlhA6 LYS 7 HB2 0.11 -0.01 0.07 -0.04 1.87 2.00 2rlhA6 LYS 7 HB3 0.05 0.16 0.18 -0.04 1.79 2.14 2rlhA6 LYS 7 HG2 0.05 -0.04 -0.02 -0.04 1.46 1.41 2rlhA6 LYS 7 HG3 0.06 -0.02 -0.03 -0.04 1.46 1.44 2rlhA6 LYS 7 HD2 0.03 -0.03 -0.57 -0.04 1.69 1.07 2rlhA6 LYS 7 HD3 0.03 -0.01 -0.10 -0.04 1.68 1.55 2rlhA6 LYS 7 HE2 0.03 -0.10 0.06 -0.04 2.99 2.94 2rlhA6 LYS 7 HE3 0.00 0.24 0.05 -0.04 2.99 3.25 2rlhA6 LYS 8 H 0.04 0.29 -0.41 -0.55 8.42 7.79 2rlhA6 LYS 8 HA 0.02 0.04 0.40 -0.75 4.32 4.03 2rlhA6 LYS 8 HB2 0.03 0.45 0.33 -0.04 1.87 2.64 2rlhA6 LYS 8 HB3 0.03 -0.04 0.03 -0.04 1.79 1.77 2rlhA6 LYS 8 HG2 0.00 -0.02 0.09 -0.04 1.46 1.48 2rlhA6 LYS 8 HG3 0.01 -0.03 0.08 -0.04 1.46 1.47 2rlhA6 LYS 8 HD2 -0.00 0.03 0.18 -0.04 1.69 1.86 2rlhA6 LYS 8 HD3 -0.03 -0.07 0.01 -0.04 1.68 1.55 2rlhA6 LYS 8 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 2rlhA6 LYS 8 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2rlhA6 LYS 9 H 0.08 0.39 -0.17 -0.55 8.42 8.16 2rlhA6 LYS 9 HA 0.04 0.02 0.44 -0.75 4.32 4.07 2rlhA6 LYS 9 HB2 0.08 0.18 0.11 -0.04 1.87 2.21 2rlhA6 LYS 9 HB3 0.04 -0.01 0.09 -0.04 1.79 1.86 2rlhA6 LYS 9 HG2 0.04 0.00 0.05 -0.04 1.46 1.51 2rlhA6 LYS 9 HG3 0.05 -0.04 0.05 -0.04 1.46 1.47 2rlhA6 LYS 9 HD2 0.09 -0.03 0.00 -0.04 1.69 1.72 2rlhA6 LYS 9 HD3 0.14 0.17 0.13 -0.04 1.68 2.08 2rlhA6 LYS 9 HE2 0.17 -0.07 -0.05 -0.04 2.99 3.01 2rlhA6 LYS 9 HE3 0.06 0.03 0.04 -0.04 2.99 3.07 2rlhA6 LEU 10 H 0.06 0.21 -0.84 -0.55 8.37 7.26 2rlhA6 LEU 10 HA 0.04 0.03 0.58 -0.75 4.35 4.24 2rlhA6 LEU 10 HB2 0.07 0.00 0.24 -0.04 1.64 1.91 2rlhA6 LEU 10 HB3 0.04 -0.03 0.07 -0.04 1.64 1.68 2rlhA6 LEU 10 HG 0.04 -0.02 -0.02 -0.04 1.64 1.60 2rlhA6 LEU 10 HD13 0.09 0.04 -0.09 -0.04 0.93 0.93 2rlhA6 LEU 10 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 2rlhA6 LEU 11 H 0.03 0.49 -0.45 -0.55 8.37 7.90 2rlhA6 LEU 11 HA 0.02 0.09 0.60 -0.75 4.35 4.31 2rlhA6 LEU 11 HB2 0.02 0.10 0.24 -0.04 1.64 1.96 2rlhA6 LEU 11 HB3 0.02 -0.06 0.08 -0.04 1.64 1.63 2rlhA6 LEU 11 HG 0.03 0.16 0.22 -0.04 1.64 2.01 2rlhA6 LEU 11 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 2rlhA6 LEU 11 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2rlhA6 LYS 12 H 0.02 0.35 0.02 -0.55 8.42 8.26 2rlhA6 LYS 12 HA 0.01 0.09 0.48 -0.75 4.32 4.15 2rlhA6 LYS 12 HB2 0.01 -0.00 0.12 -0.04 1.87 1.96 2rlhA6 LYS 12 HB3 0.02 0.04 0.17 -0.04 1.79 1.97 2rlhA6 LYS 12 HG2 0.01 0.02 -0.44 -0.04 1.46 1.00 2rlhA6 LYS 12 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.38 2rlhA6 LYS 12 HD2 0.02 -0.05 0.07 -0.04 1.69 1.68 2rlhA6 LYS 12 HD3 0.02 0.27 0.16 -0.04 1.68 2.09 2rlhA6 LYS 12 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2rlhA6 LYS 12 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 2rlhA6 SER 13 H 0.02 0.30 -0.42 -0.55 8.46 7.81 2rlhA6 SER 13 HA 0.01 -0.24 0.62 -0.75 4.49 4.13 2rlhA6 SER 13 HB2 0.01 0.00 -0.27 -0.04 3.95 3.66 2rlhA6 SER 13 HB3 0.02 0.14 0.09 -0.04 3.93 4.14 2rlhA6 LEU 14 H 0.02 0.27 -0.52 -0.55 8.37 7.59 2rlhA6 LEU 14 HA 0.01 0.03 0.36 -0.75 4.35 4.00 2rlhA6 LEU 14 HB2 0.01 -0.08 0.12 -0.04 1.64 1.65 2rlhA6 LEU 14 HB3 0.02 0.22 0.34 -0.04 1.64 2.18 2rlhA6 LEU 14 HG 0.01 0.01 -0.36 -0.04 1.64 1.26 2rlhA6 LEU 14 HD13 0.01 -0.03 -0.00 -0.04 0.93 0.86 2rlhA6 LEU 14 HD23 0.01 -0.05 0.04 -0.04 0.89 0.85 2rlhA6 LYS 15 H 0.01 0.15 -0.67 -0.55 8.42 7.36 2rlhA6 LYS 15 HA 0.01 0.07 0.48 -0.75 4.32 4.12 2rlhA6 LYS 15 HB2 0.01 -0.04 0.07 -0.04 1.87 1.86 2rlhA6 LYS 15 HB3 0.01 0.08 0.18 -0.04 1.79 2.02 2rlhA6 LYS 15 HG2 0.01 -0.06 0.04 -0.04 1.46 1.40 2rlhA6 LYS 15 HG3 0.01 -0.06 0.13 -0.04 1.46 1.49 2rlhA6 LYS 15 HD2 0.01 -0.02 -0.50 -0.04 1.69 1.13 2rlhA6 LYS 15 HD3 0.01 0.02 -0.27 -0.04 1.68 1.40 2rlhA6 LYS 15 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2rlhA6 LYS 15 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.88 2rlhA6 ARG 16 H 0.01 0.25 0.09 -0.55 8.46 8.26 2rlhA6 ARG 16 HA 0.00 0.17 0.73 -0.75 4.34 4.49 2rlhA6 ARG 16 HB2 0.01 0.01 0.12 -0.04 1.90 1.99 2rlhA6 ARG 16 HB3 0.01 -0.11 0.02 -0.04 1.80 1.68 2rlhA6 ARG 16 HG2 0.00 0.05 0.10 -0.04 1.67 1.78 2rlhA6 ARG 16 HG3 0.00 -0.02 0.02 -0.04 1.67 1.64 2rlhA6 ARG 16 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 2rlhA6 ARG 16 HD3 0.00 -0.05 -0.08 -0.04 3.22 3.05 2rlhA6 LEU 17 H 0.01 -0.08 0.19 -0.55 8.37 7.93 2rlhA6 LEU 17 HA 0.01 0.16 0.26 -0.75 4.35 4.02 2rlhA6 LEU 17 HB2 0.00 -0.08 0.22 -0.04 1.64 1.75 2rlhA6 LEU 17 HB3 0.00 0.45 0.69 -0.04 1.64 2.74 2rlhA6 LEU 17 HG 0.00 0.03 -0.01 -0.04 1.64 1.62 2rlhA6 LEU 17 HD13 0.00 -0.13 -0.64 -0.04 0.93 0.13 2rlhA6 LEU 17 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.79 2rlhA6 GLY 18 H 0.01 -0.06 0.19 -0.55 8.43 8.02 2rlhA6 GLY 18 HA2 0.01 0.01 0.20 -0.51 4.01 3.72 2rlhA6 GLY 18 HA3 0.01 0.28 0.75 -0.51 4.01 4.54