============================================================================= 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 -5.796 9.162 -3.902 -99.200 -91.000 PHE 6 1.000 -6.481 3.892 -0.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlhA4 ALA 1 HA -0.26 -0.11 0.23 -0.75 4.34 3.44 2rlhA4 ALA 1 HB3 -0.24 -0.00 0.02 -0.04 1.41 1.15 2rlhA4 LEU 2 H -0.71 -0.05 0.17 -0.55 8.37 7.22 2rlhA4 LEU 2 HA -0.25 0.09 0.42 -0.75 4.35 3.86 2rlhA4 LEU 2 HB2 -0.09 -0.06 0.00 -0.04 1.64 1.45 2rlhA4 LEU 2 HB3 -0.10 0.20 0.32 -0.04 1.64 2.02 2rlhA4 LEU 2 HG -0.10 -0.23 -0.52 -0.04 1.64 0.74 2rlhA4 LEU 2 HD13 0.06 -0.00 -0.09 -0.04 0.93 0.85 2rlhA4 LEU 2 HD23 -0.03 0.06 -0.06 -0.04 0.89 0.82 2rlhA4 TYR 3 H -0.47 0.20 0.18 -0.55 8.29 7.65 2rlhA4 TYR 3 HA -2.32 0.11 0.39 -0.75 4.56 1.98 2rlhA4 TYR 3 HB2 -0.31 0.08 0.09 -0.04 3.06 2.88 2rlhA4 TYR 3 HB3 -0.13 0.08 0.14 -0.04 2.98 3.03 2rlhA4 TYR 3 HD2 -0.13 0.05 -0.23 -0.04 7.15 6.80 2rlhA4 TYR 3 HE2 -0.05 0.07 -0.01 -0.04 6.85 6.82 2rlhA4 LYS 4 H -0.73 -0.05 -0.67 -0.55 8.42 6.42 2rlhA4 LYS 4 HA -0.04 0.17 0.54 -0.75 4.32 4.23 2rlhA4 LYS 4 HB2 -0.08 0.07 0.03 -0.04 1.87 1.85 2rlhA4 LYS 4 HB3 -0.19 0.02 0.03 -0.04 1.79 1.61 2rlhA4 LYS 4 HG2 -0.26 -0.02 -0.08 -0.04 1.46 1.05 2rlhA4 LYS 4 HG3 -0.16 0.09 -0.09 -0.04 1.46 1.25 2rlhA4 LYS 4 HD2 -0.34 0.10 -0.02 -0.04 1.69 1.38 2rlhA4 LYS 4 HD3 -0.80 -0.28 -0.01 -0.04 1.68 0.54 2rlhA4 LYS 4 HE2 -0.33 -0.10 -0.37 -0.04 2.99 2.15 2rlhA4 LYS 4 HE3 -0.21 0.06 -0.11 -0.04 2.99 2.68 2rlhA4 LYS 5 H -0.32 0.58 -0.05 -0.55 8.42 8.08 2rlhA4 LYS 5 HA -0.06 0.11 0.56 -0.75 4.32 4.17 2rlhA4 LYS 5 HB2 -0.04 0.02 0.11 -0.04 1.87 1.91 2rlhA4 LYS 5 HB3 -0.12 -0.02 0.17 -0.04 1.79 1.78 2rlhA4 LYS 5 HG2 -0.09 -0.10 0.15 -0.04 1.46 1.38 2rlhA4 LYS 5 HG3 0.00 -0.01 -0.07 -0.04 1.46 1.34 2rlhA4 LYS 5 HD2 -0.14 -0.14 0.26 -0.04 1.69 1.63 2rlhA4 LYS 5 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 2rlhA4 LYS 5 HE2 -0.03 0.03 0.04 -0.04 2.99 2.99 2rlhA4 LYS 5 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 2rlhA4 PHE 6 H -0.29 0.32 -0.08 -0.55 8.34 7.74 2rlhA4 PHE 6 HA 0.02 0.11 0.52 -0.75 4.62 4.51 2rlhA4 PHE 6 HB2 0.03 0.03 0.09 -0.04 3.15 3.25 2rlhA4 PHE 6 HB3 0.02 0.01 0.06 -0.04 3.06 3.11 2rlhA4 PHE 6 HD2 0.05 0.01 -0.31 -0.04 7.28 6.98 2rlhA4 PHE 6 HE2 0.08 -0.01 0.01 -0.04 7.38 7.42 2rlhA4 PHE 6 HZ 0.10 -0.01 0.04 -0.04 7.32 7.41 2rlhA4 LYS 7 H -0.02 0.12 -0.70 -0.55 8.42 7.27 2rlhA4 LYS 7 HA 0.27 0.08 0.45 -0.75 4.32 4.37 2rlhA4 LYS 7 HB2 0.04 0.08 0.27 -0.04 1.87 2.22 2rlhA4 LYS 7 HB3 0.07 0.04 -0.02 -0.04 1.79 1.85 2rlhA4 LYS 7 HG2 0.12 -0.02 0.01 -0.04 1.46 1.52 2rlhA4 LYS 7 HG3 0.13 -0.01 0.05 -0.04 1.46 1.58 2rlhA4 LYS 7 HD2 0.52 0.13 0.03 -0.04 1.69 2.33 2rlhA4 LYS 7 HD3 0.26 -0.03 -0.01 -0.04 1.68 1.85 2rlhA4 LYS 7 HE2 0.14 0.01 -0.01 -0.04 2.99 3.09 2rlhA4 LYS 7 HE3 0.22 -0.02 -0.01 -0.04 2.99 3.14 2rlhA4 LYS 8 H 0.05 0.28 -0.45 -0.55 8.42 7.74 2rlhA4 LYS 8 HA 0.03 0.06 0.43 -0.75 4.32 4.09 2rlhA4 LYS 8 HB2 0.02 0.35 0.30 -0.04 1.87 2.49 2rlhA4 LYS 8 HB3 0.02 -0.03 0.03 -0.04 1.79 1.76 2rlhA4 LYS 8 HG2 -0.01 -0.03 0.08 -0.04 1.46 1.46 2rlhA4 LYS 8 HG3 0.00 -0.03 0.07 -0.04 1.46 1.46 2rlhA4 LYS 8 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 2rlhA4 LYS 8 HD3 0.00 0.10 0.14 -0.04 1.68 1.88 2rlhA4 LYS 8 HE2 -0.05 -0.07 -0.27 -0.04 2.99 2.56 2rlhA4 LYS 8 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2rlhA4 LYS 9 H 0.08 0.35 -0.22 -0.55 8.42 8.07 2rlhA4 LYS 9 HA 0.04 0.04 0.45 -0.75 4.32 4.09 2rlhA4 LYS 9 HB2 0.04 -0.01 0.11 -0.04 1.87 1.97 2rlhA4 LYS 9 HB3 0.07 0.02 0.14 -0.04 1.79 1.97 2rlhA4 LYS 9 HG2 0.09 0.21 -0.11 -0.04 1.46 1.61 2rlhA4 LYS 9 HG3 0.04 -0.05 -0.08 -0.04 1.46 1.34 2rlhA4 LYS 9 HD2 0.13 -0.05 0.12 -0.04 1.69 1.84 2rlhA4 LYS 9 HD3 0.18 0.04 0.17 -0.04 1.68 2.03 2rlhA4 LYS 9 HE2 0.04 -0.00 0.01 -0.04 2.99 3.00 2rlhA4 LYS 9 HE3 0.08 -0.04 0.01 -0.04 2.99 3.00 2rlhA4 LEU 10 H 0.10 0.20 -0.77 -0.55 8.37 7.35 2rlhA4 LEU 10 HA 0.04 0.05 0.48 -0.75 4.35 4.16 2rlhA4 LEU 10 HB2 0.11 0.06 0.12 -0.04 1.64 1.88 2rlhA4 LEU 10 HB3 0.09 0.18 0.11 -0.04 1.64 1.98 2rlhA4 LEU 10 HG 0.03 -0.02 0.04 -0.04 1.64 1.65 2rlhA4 LEU 10 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 2rlhA4 LEU 10 HD23 0.04 0.00 -0.06 -0.04 0.89 0.83 2rlhA4 LEU 11 H 0.05 0.39 -0.58 -0.55 8.37 7.68 2rlhA4 LEU 11 HA 0.03 0.08 0.52 -0.75 4.35 4.23 2rlhA4 LEU 11 HB2 0.02 0.08 0.21 -0.04 1.64 1.92 2rlhA4 LEU 11 HB3 0.02 -0.06 0.08 -0.04 1.64 1.64 2rlhA4 LEU 11 HG 0.04 0.12 0.38 -0.04 1.64 2.14 2rlhA4 LEU 11 HD13 0.02 -0.03 0.07 -0.04 0.93 0.95 2rlhA4 LEU 11 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.82 2rlhA4 LYS 12 H 0.03 0.36 -0.04 -0.55 8.42 8.20 2rlhA4 LYS 12 HA 0.01 0.05 0.40 -0.75 4.32 4.03 2rlhA4 LYS 12 HB2 0.01 -0.02 0.12 -0.04 1.87 1.95 2rlhA4 LYS 12 HB3 0.02 0.06 0.19 -0.04 1.79 2.02 2rlhA4 LYS 12 HG2 0.01 -0.08 -0.31 -0.04 1.46 1.05 2rlhA4 LYS 12 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.41 2rlhA4 LYS 12 HD2 0.02 -0.06 0.09 -0.04 1.69 1.69 2rlhA4 LYS 12 HD3 0.02 0.11 0.02 -0.04 1.68 1.79 2rlhA4 LYS 12 HE2 0.01 0.02 -0.09 -0.04 2.99 2.89 2rlhA4 LYS 12 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.89 2rlhA4 SER 13 H 0.02 0.29 -0.57 -0.55 8.46 7.65 2rlhA4 SER 13 HA 0.01 -0.15 0.53 -0.75 4.49 4.13 2rlhA4 SER 13 HB2 0.01 0.01 -0.22 -0.04 3.95 3.70 2rlhA4 SER 13 HB3 0.01 0.07 0.03 -0.04 3.93 4.01 2rlhA4 LEU 14 H 0.02 0.24 -0.48 -0.55 8.37 7.61 2rlhA4 LEU 14 HA 0.01 0.01 0.42 -0.75 4.35 4.04 2rlhA4 LEU 14 HB2 0.02 -0.08 0.14 -0.04 1.64 1.67 2rlhA4 LEU 14 HB3 0.02 0.05 0.38 -0.04 1.64 2.05 2rlhA4 LEU 14 HG 0.01 0.01 -0.41 -0.04 1.64 1.20 2rlhA4 LEU 14 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 2rlhA4 LEU 14 HD23 0.01 -0.06 0.03 -0.04 0.89 0.83 2rlhA4 LYS 15 H 0.01 0.24 -0.55 -0.55 8.42 7.56 2rlhA4 LYS 15 HA 0.01 0.12 0.64 -0.75 4.32 4.33 2rlhA4 LYS 15 HB2 0.01 -0.04 0.06 -0.04 1.87 1.86 2rlhA4 LYS 15 HB3 0.01 0.06 0.14 -0.04 1.79 1.96 2rlhA4 LYS 15 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 2rlhA4 LYS 15 HG3 0.01 -0.04 0.15 -0.04 1.46 1.53 2rlhA4 LYS 15 HD2 0.00 -0.02 -0.49 -0.04 1.69 1.15 2rlhA4 LYS 15 HD3 0.01 0.01 -0.30 -0.04 1.68 1.36 2rlhA4 LYS 15 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 2rlhA4 LYS 15 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2rlhA4 ARG 16 H 0.01 0.36 0.12 -0.55 8.46 8.40 2rlhA4 ARG 16 HA 0.00 0.19 0.70 -0.75 4.34 4.47 2rlhA4 ARG 16 HB2 0.00 -0.00 0.09 -0.04 1.90 1.96 2rlhA4 ARG 16 HB3 0.00 -0.05 0.07 -0.04 1.80 1.78 2rlhA4 ARG 16 HG2 0.00 -0.01 0.05 -0.04 1.67 1.67 2rlhA4 ARG 16 HG3 0.00 -0.04 0.06 -0.04 1.67 1.65 2rlhA4 ARG 16 HD2 0.00 0.08 0.21 -0.04 3.22 3.47 2rlhA4 ARG 16 HD3 0.00 0.00 0.06 -0.04 3.22 3.25 2rlhA4 LEU 17 H 0.01 0.32 -0.40 -0.55 8.37 7.76 2rlhA4 LEU 17 HA 0.00 0.12 0.29 -0.75 4.35 4.01 2rlhA4 LEU 17 HB2 0.00 -0.07 0.11 -0.04 1.64 1.64 2rlhA4 LEU 17 HB3 0.00 0.01 -0.44 -0.04 1.64 1.17 2rlhA4 LEU 17 HG 0.00 -0.03 -0.08 -0.04 1.64 1.48 2rlhA4 LEU 17 HD13 -0.00 -0.04 0.06 -0.04 0.93 0.91 2rlhA4 LEU 17 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 2rlhA4 GLY 18 H 0.01 0.03 -0.22 -0.55 8.43 7.70 2rlhA4 GLY 18 HA2 0.01 -0.03 0.13 -0.51 4.01 3.61 2rlhA4 GLY 18 HA3 0.00 0.26 0.71 -0.51 4.01 4.47