============================================================================= 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 -5.620 8.951 -4.200 -99.200 -91.000 PHE 6 1.000 -6.301 3.457 -0.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlhA5 ALA 1 HA -0.32 -0.12 0.23 -0.75 4.34 3.39 2rlhA5 ALA 1 HB3 -0.23 -0.00 0.02 -0.04 1.41 1.17 2rlhA5 LEU 2 H -0.75 -0.04 0.16 -0.55 8.37 7.20 2rlhA5 LEU 2 HA -0.24 0.08 0.41 -0.75 4.35 3.84 2rlhA5 LEU 2 HB2 -0.08 -0.06 0.02 -0.04 1.64 1.48 2rlhA5 LEU 2 HB3 -0.09 0.22 0.35 -0.04 1.64 2.07 2rlhA5 LEU 2 HG -0.10 -0.23 -0.56 -0.04 1.64 0.71 2rlhA5 LEU 2 HD13 0.08 -0.00 -0.11 -0.04 0.93 0.86 2rlhA5 LEU 2 HD23 -0.02 0.06 -0.05 -0.04 0.89 0.83 2rlhA5 TYR 3 H -0.50 0.21 0.18 -0.55 8.29 7.62 2rlhA5 TYR 3 HA -2.19 0.11 0.38 -0.75 4.56 2.11 2rlhA5 TYR 3 HB2 -0.33 0.08 0.10 -0.04 3.06 2.86 2rlhA5 TYR 3 HB3 -0.11 0.08 0.14 -0.04 2.98 3.06 2rlhA5 TYR 3 HD2 -0.13 0.05 -0.23 -0.04 7.15 6.81 2rlhA5 TYR 3 HE2 -0.05 0.07 -0.01 -0.04 6.85 6.82 2rlhA5 LYS 4 H -0.63 -0.06 -0.75 -0.55 8.42 6.42 2rlhA5 LYS 4 HA -0.06 0.17 0.58 -0.75 4.32 4.26 2rlhA5 LYS 4 HB2 -0.07 0.07 0.05 -0.04 1.87 1.88 2rlhA5 LYS 4 HB3 -0.14 0.02 0.02 -0.04 1.79 1.65 2rlhA5 LYS 4 HG2 -0.24 -0.01 -0.08 -0.04 1.46 1.09 2rlhA5 LYS 4 HG3 -0.15 0.08 -0.09 -0.04 1.46 1.27 2rlhA5 LYS 4 HD2 -0.31 0.10 -0.02 -0.04 1.69 1.42 2rlhA5 LYS 4 HD3 -0.74 -0.27 -0.01 -0.04 1.68 0.61 2rlhA5 LYS 4 HE2 -0.33 -0.09 -0.34 -0.04 2.99 2.19 2rlhA5 LYS 4 HE3 -0.20 0.06 -0.10 -0.04 2.99 2.70 2rlhA5 LYS 5 H -0.30 0.64 0.00 -0.55 8.42 8.21 2rlhA5 LYS 5 HA -0.06 0.12 0.58 -0.75 4.32 4.21 2rlhA5 LYS 5 HB2 -0.03 0.02 0.11 -0.04 1.87 1.92 2rlhA5 LYS 5 HB3 -0.10 -0.02 0.16 -0.04 1.79 1.79 2rlhA5 LYS 5 HG2 -0.08 -0.09 0.17 -0.04 1.46 1.42 2rlhA5 LYS 5 HG3 0.02 -0.01 -0.07 -0.04 1.46 1.35 2rlhA5 LYS 5 HD2 -0.12 -0.12 0.25 -0.04 1.69 1.65 2rlhA5 LYS 5 HD3 -0.02 -0.02 0.04 -0.04 1.68 1.65 2rlhA5 LYS 5 HE2 -0.02 0.03 0.04 -0.04 2.99 3.00 2rlhA5 LYS 5 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 2rlhA5 PHE 6 H -0.27 0.31 -0.09 -0.55 8.34 7.73 2rlhA5 PHE 6 HA 0.02 0.12 0.55 -0.75 4.62 4.55 2rlhA5 PHE 6 HB2 0.02 0.04 0.06 -0.04 3.15 3.23 2rlhA5 PHE 6 HB3 0.02 0.01 0.04 -0.04 3.06 3.09 2rlhA5 PHE 6 HD2 0.05 0.01 -0.41 -0.04 7.28 6.88 2rlhA5 PHE 6 HE2 0.08 -0.00 -0.01 -0.04 7.38 7.41 2rlhA5 PHE 6 HZ 0.10 -0.00 0.04 -0.04 7.32 7.41 2rlhA5 LYS 7 H -0.10 0.12 -0.60 -0.55 8.42 7.28 2rlhA5 LYS 7 HA 0.29 0.10 0.44 -0.75 4.32 4.39 2rlhA5 LYS 7 HB2 0.11 0.13 0.16 -0.04 1.87 2.22 2rlhA5 LYS 7 HB3 0.01 0.05 0.18 -0.04 1.79 2.00 2rlhA5 LYS 7 HG2 0.08 -0.05 -0.03 -0.04 1.46 1.42 2rlhA5 LYS 7 HG3 0.09 0.01 0.00 -0.04 1.46 1.52 2rlhA5 LYS 7 HD2 0.04 0.00 -0.06 -0.04 1.69 1.63 2rlhA5 LYS 7 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 2rlhA5 LYS 7 HE2 0.03 0.11 -0.26 -0.04 2.99 2.82 2rlhA5 LYS 7 HE3 0.03 -0.03 -0.14 -0.04 2.99 2.80 2rlhA5 LYS 8 H 0.04 0.29 -0.45 -0.55 8.42 7.74 2rlhA5 LYS 8 HA 0.03 0.06 0.40 -0.75 4.32 4.06 2rlhA5 LYS 8 HB2 0.02 0.33 0.26 -0.04 1.87 2.44 2rlhA5 LYS 8 HB3 0.02 -0.02 0.01 -0.04 1.79 1.76 2rlhA5 LYS 8 HG2 -0.00 -0.02 0.09 -0.04 1.46 1.48 2rlhA5 LYS 8 HG3 0.01 -0.03 0.07 -0.04 1.46 1.46 2rlhA5 LYS 8 HD2 0.01 -0.10 0.10 -0.04 1.69 1.65 2rlhA5 LYS 8 HD3 -0.02 0.02 0.06 -0.04 1.68 1.70 2rlhA5 LYS 8 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2rlhA5 LYS 8 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 2rlhA5 LYS 9 H 0.08 0.36 -0.21 -0.55 8.42 8.09 2rlhA5 LYS 9 HA 0.04 0.02 0.42 -0.75 4.32 4.05 2rlhA5 LYS 9 HB2 0.10 0.15 0.12 -0.04 1.87 2.20 2rlhA5 LYS 9 HB3 0.05 -0.01 0.08 -0.04 1.79 1.87 2rlhA5 LYS 9 HG2 0.04 0.00 0.05 -0.04 1.46 1.51 2rlhA5 LYS 9 HG3 0.04 -0.04 0.05 -0.04 1.46 1.47 2rlhA5 LYS 9 HD2 0.08 0.21 0.05 -0.04 1.69 1.99 2rlhA5 LYS 9 HD3 0.08 -0.02 0.02 -0.04 1.68 1.72 2rlhA5 LYS 9 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 2rlhA5 LYS 9 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 2rlhA5 LEU 10 H 0.10 0.16 -1.03 -0.55 8.37 7.06 2rlhA5 LEU 10 HA 0.05 0.05 0.55 -0.75 4.35 4.24 2rlhA5 LEU 10 HB2 0.16 0.09 0.16 -0.04 1.64 2.01 2rlhA5 LEU 10 HB3 0.10 0.07 0.06 -0.04 1.64 1.82 2rlhA5 LEU 10 HG 0.03 -0.02 0.02 -0.04 1.64 1.63 2rlhA5 LEU 10 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.88 2rlhA5 LEU 10 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.87 2rlhA5 LEU 11 H 0.05 0.53 -0.38 -0.55 8.37 8.02 2rlhA5 LEU 11 HA 0.03 0.09 0.56 -0.75 4.35 4.28 2rlhA5 LEU 11 HB2 0.02 0.06 0.22 -0.04 1.64 1.90 2rlhA5 LEU 11 HB3 0.02 -0.06 0.09 -0.04 1.64 1.65 2rlhA5 LEU 11 HG 0.04 0.16 0.32 -0.04 1.64 2.12 2rlhA5 LEU 11 HD13 0.02 -0.03 0.05 -0.04 0.93 0.93 2rlhA5 LEU 11 HD23 0.03 -0.03 -0.06 -0.04 0.89 0.79 2rlhA5 LYS 12 H 0.03 0.35 -0.03 -0.55 8.42 8.21 2rlhA5 LYS 12 HA 0.01 0.08 0.48 -0.75 4.32 4.14 2rlhA5 LYS 12 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 2rlhA5 LYS 12 HB3 0.02 0.05 0.16 -0.04 1.79 1.98 2rlhA5 LYS 12 HG2 0.01 -0.09 -0.43 -0.04 1.46 0.92 2rlhA5 LYS 12 HG3 0.01 0.01 -0.01 -0.04 1.46 1.43 2rlhA5 LYS 12 HD2 0.02 -0.03 0.02 -0.04 1.69 1.65 2rlhA5 LYS 12 HD3 0.02 0.09 0.16 -0.04 1.68 1.91 2rlhA5 LYS 12 HE2 0.02 0.19 0.05 -0.04 2.99 3.21 2rlhA5 LYS 12 HE3 0.01 -0.14 -0.27 -0.04 2.99 2.56 2rlhA5 SER 13 H 0.02 0.34 -0.40 -0.55 8.46 7.87 2rlhA5 SER 13 HA 0.01 -0.19 0.42 -0.75 4.49 3.98 2rlhA5 SER 13 HB2 0.01 0.01 -0.07 -0.04 3.95 3.85 2rlhA5 SER 13 HB3 0.02 0.06 0.09 -0.04 3.93 4.06 2rlhA5 LEU 14 H 0.02 0.10 -0.83 -0.55 8.37 7.12 2rlhA5 LEU 14 HA 0.01 0.05 0.50 -0.75 4.35 4.16 2rlhA5 LEU 14 HB2 0.02 -0.08 0.14 -0.04 1.64 1.68 2rlhA5 LEU 14 HB3 0.02 0.08 0.41 -0.04 1.64 2.11 2rlhA5 LEU 14 HG 0.01 -0.01 -0.35 -0.04 1.64 1.26 2rlhA5 LEU 14 HD13 0.02 -0.03 0.01 -0.04 0.93 0.88 2rlhA5 LEU 14 HD23 0.01 -0.06 0.05 -0.04 0.89 0.85 2rlhA5 LYS 15 H 0.01 0.22 -0.36 -0.55 8.42 7.74 2rlhA5 LYS 15 HA 0.01 0.12 0.62 -0.75 4.32 4.32 2rlhA5 LYS 15 HB2 0.01 0.02 0.11 -0.04 1.87 1.96 2rlhA5 LYS 15 HB3 0.01 -0.00 0.25 -0.04 1.79 2.00 2rlhA5 LYS 15 HG2 0.01 0.01 -0.03 -0.04 1.46 1.40 2rlhA5 LYS 15 HG3 0.01 -0.03 0.01 -0.04 1.46 1.40 2rlhA5 LYS 15 HD2 0.01 -0.06 0.03 -0.04 1.69 1.63 2rlhA5 LYS 15 HD3 0.01 0.05 -0.48 -0.04 1.68 1.21 2rlhA5 LYS 15 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2rlhA5 LYS 15 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2rlhA5 ARG 16 H 0.01 0.32 0.14 -0.55 8.46 8.37 2rlhA5 ARG 16 HA 0.00 0.19 0.67 -0.75 4.34 4.45 2rlhA5 ARG 16 HB2 0.00 -0.01 0.08 -0.04 1.90 1.93 2rlhA5 ARG 16 HB3 0.01 -0.01 0.06 -0.04 1.80 1.81 2rlhA5 ARG 16 HG2 0.00 -0.01 0.04 -0.04 1.67 1.65 2rlhA5 ARG 16 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 2rlhA5 ARG 16 HD2 0.00 0.07 0.20 -0.04 3.22 3.45 2rlhA5 ARG 16 HD3 0.00 -0.00 0.06 -0.04 3.22 3.24 2rlhA5 LEU 17 H 0.01 0.14 -0.53 -0.55 8.37 7.44 2rlhA5 LEU 17 HA 0.00 0.42 0.37 -0.75 4.35 4.39 2rlhA5 LEU 17 HB2 0.00 -0.05 0.11 -0.04 1.64 1.66 2rlhA5 LEU 17 HB3 0.00 -0.00 -0.48 -0.04 1.64 1.12 2rlhA5 LEU 17 HG 0.00 -0.00 -0.01 -0.04 1.64 1.59 2rlhA5 LEU 17 HD13 -0.00 -0.04 0.10 -0.04 0.93 0.95 2rlhA5 LEU 17 HD23 0.00 -0.04 -0.00 -0.04 0.89 0.80 2rlhA5 GLY 18 H 0.01 0.06 -0.28 -0.55 8.43 7.67 2rlhA5 GLY 18 HA2 0.01 -0.01 -0.01 -0.51 4.01 3.49 2rlhA5 GLY 18 HA3 0.00 0.15 0.33 -0.51 4.01 3.99