============================================================================= 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 -5.544 9.101 -4.087 -99.200 -91.000 PHE 6 1.000 -6.286 3.692 -0.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlhA1 ALA 1 HA -0.25 -0.13 0.24 -0.75 4.34 3.44 2rlhA1 ALA 1 HB3 -0.19 0.00 0.02 -0.04 1.41 1.20 2rlhA1 LEU 2 H -0.66 -0.03 0.16 -0.55 8.37 7.28 2rlhA1 LEU 2 HA -0.21 0.08 0.41 -0.75 4.35 3.88 2rlhA1 LEU 2 HB2 -0.03 -0.07 0.03 -0.04 1.64 1.54 2rlhA1 LEU 2 HB3 -0.06 0.23 0.36 -0.04 1.64 2.13 2rlhA1 LEU 2 HG -0.04 -0.24 -0.50 -0.04 1.64 0.82 2rlhA1 LEU 2 HD13 0.13 -0.00 -0.09 -0.04 0.93 0.92 2rlhA1 LEU 2 HD23 0.00 0.05 -0.08 -0.04 0.89 0.82 2rlhA1 TYR 3 H -0.37 0.22 0.17 -0.55 8.29 7.77 2rlhA1 TYR 3 HA -1.91 0.10 0.39 -0.75 4.56 2.39 2rlhA1 TYR 3 HB2 -0.25 0.08 0.13 -0.04 3.06 2.97 2rlhA1 TYR 3 HB3 0.00 0.08 0.14 -0.04 2.98 3.17 2rlhA1 TYR 3 HD2 -0.12 0.04 -0.22 -0.04 7.15 6.81 2rlhA1 TYR 3 HE2 -0.05 0.07 -0.02 -0.04 6.85 6.82 2rlhA1 LYS 4 H -0.67 -0.07 -0.85 -0.55 8.42 6.28 2rlhA1 LYS 4 HA -0.15 0.19 0.66 -0.75 4.32 4.27 2rlhA1 LYS 4 HB2 -0.12 0.07 0.05 -0.04 1.87 1.83 2rlhA1 LYS 4 HB3 -0.26 0.02 0.01 -0.04 1.79 1.52 2rlhA1 LYS 4 HG2 -0.27 0.01 -0.10 -0.04 1.46 1.06 2rlhA1 LYS 4 HG3 -0.18 0.08 -0.09 -0.04 1.46 1.24 2rlhA1 LYS 4 HD2 -0.37 0.10 -0.02 -0.04 1.69 1.35 2rlhA1 LYS 4 HD3 -0.79 -0.30 -0.02 -0.04 1.68 0.53 2rlhA1 LYS 4 HE2 -0.31 -0.11 -0.30 -0.04 2.99 2.23 2rlhA1 LYS 4 HE3 -0.21 0.06 -0.11 -0.04 2.99 2.69 2rlhA1 LYS 5 H -0.32 0.66 0.04 -0.55 8.42 8.24 2rlhA1 LYS 5 HA -0.08 0.14 0.62 -0.75 4.32 4.25 2rlhA1 LYS 5 HB2 -0.04 0.03 0.10 -0.04 1.87 1.92 2rlhA1 LYS 5 HB3 -0.11 -0.02 0.16 -0.04 1.79 1.78 2rlhA1 LYS 5 HG2 -0.09 -0.06 0.24 -0.04 1.46 1.52 2rlhA1 LYS 5 HG3 0.02 -0.00 -0.06 -0.04 1.46 1.37 2rlhA1 LYS 5 HD2 -0.10 -0.12 0.24 -0.04 1.69 1.67 2rlhA1 LYS 5 HD3 0.00 -0.01 0.06 -0.04 1.68 1.69 2rlhA1 LYS 5 HE2 -0.02 0.03 0.04 -0.04 2.99 3.01 2rlhA1 LYS 5 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 2rlhA1 PHE 6 H -0.27 0.31 -0.01 -0.55 8.34 7.82 2rlhA1 PHE 6 HA 0.01 0.13 0.49 -0.75 4.62 4.50 2rlhA1 PHE 6 HB2 0.02 0.04 0.06 -0.04 3.15 3.24 2rlhA1 PHE 6 HB3 0.02 0.02 0.06 -0.04 3.06 3.12 2rlhA1 PHE 6 HD2 0.05 0.01 -0.40 -0.04 7.28 6.89 2rlhA1 PHE 6 HE2 0.09 -0.00 0.01 -0.04 7.38 7.43 2rlhA1 PHE 6 HZ 0.10 -0.00 0.05 -0.04 7.32 7.43 2rlhA1 LYS 7 H -0.27 0.13 -0.59 -0.55 8.42 7.14 2rlhA1 LYS 7 HA 0.28 0.08 0.40 -0.75 4.32 4.33 2rlhA1 LYS 7 HB2 0.03 0.16 0.19 -0.04 1.87 2.20 2rlhA1 LYS 7 HB3 -0.06 0.01 0.17 -0.04 1.79 1.86 2rlhA1 LYS 7 HG2 0.07 -0.06 -0.03 -0.04 1.46 1.40 2rlhA1 LYS 7 HG3 0.09 0.01 0.01 -0.04 1.46 1.53 2rlhA1 LYS 7 HD2 0.03 0.00 -0.06 -0.04 1.69 1.63 2rlhA1 LYS 7 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.63 2rlhA1 LYS 7 HE2 -0.00 0.13 -0.31 -0.04 2.99 2.77 2rlhA1 LYS 7 HE3 0.02 -0.05 -0.20 -0.04 2.99 2.72 2rlhA1 LYS 8 H 0.00 0.24 -0.59 -0.55 8.42 7.52 2rlhA1 LYS 8 HA 0.02 0.05 0.41 -0.75 4.32 4.05 2rlhA1 LYS 8 HB2 -0.00 0.24 0.27 -0.04 1.87 2.34 2rlhA1 LYS 8 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 2rlhA1 LYS 8 HG2 -0.01 -0.03 0.09 -0.04 1.46 1.47 2rlhA1 LYS 8 HG3 -0.02 0.02 0.10 -0.04 1.46 1.51 2rlhA1 LYS 8 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 2rlhA1 LYS 8 HD3 0.00 -0.04 0.04 -0.04 1.68 1.65 2rlhA1 LYS 8 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 2rlhA1 LYS 8 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 2rlhA1 LYS 9 H 0.08 0.33 -0.34 -0.55 8.42 7.93 2rlhA1 LYS 9 HA 0.04 0.02 0.44 -0.75 4.32 4.07 2rlhA1 LYS 9 HB2 0.10 0.25 0.14 -0.04 1.87 2.32 2rlhA1 LYS 9 HB3 0.05 -0.03 0.09 -0.04 1.79 1.86 2rlhA1 LYS 9 HG2 0.04 -0.01 0.05 -0.04 1.46 1.50 2rlhA1 LYS 9 HG3 0.05 -0.04 0.05 -0.04 1.46 1.47 2rlhA1 LYS 9 HD2 0.08 0.14 -0.02 -0.04 1.69 1.84 2rlhA1 LYS 9 HD3 0.12 -0.00 0.09 -0.04 1.68 1.84 2rlhA1 LYS 9 HE2 0.04 0.00 -0.00 -0.04 2.99 2.99 2rlhA1 LYS 9 HE3 0.06 -0.03 -0.04 -0.04 2.99 2.93 2rlhA1 LEU 10 H 0.10 0.23 -0.75 -0.55 8.37 7.41 2rlhA1 LEU 10 HA 0.05 0.05 0.53 -0.75 4.35 4.23 2rlhA1 LEU 10 HB2 0.10 0.17 0.12 -0.04 1.64 1.99 2rlhA1 LEU 10 HB3 0.07 -0.04 0.09 -0.04 1.64 1.73 2rlhA1 LEU 10 HG 0.23 0.29 0.07 -0.04 1.64 2.19 2rlhA1 LEU 10 HD13 0.21 -0.02 -0.05 -0.04 0.93 1.03 2rlhA1 LEU 10 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 2rlhA1 LEU 11 H 0.05 0.42 -0.53 -0.55 8.37 7.77 2rlhA1 LEU 11 HA 0.03 0.10 0.58 -0.75 4.35 4.30 2rlhA1 LEU 11 HB2 0.02 0.11 0.23 -0.04 1.64 1.96 2rlhA1 LEU 11 HB3 0.02 -0.05 0.09 -0.04 1.64 1.65 2rlhA1 LEU 11 HG 0.03 0.13 0.28 -0.04 1.64 2.04 2rlhA1 LEU 11 HD13 0.01 -0.03 0.06 -0.04 0.93 0.93 2rlhA1 LEU 11 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.81 2rlhA1 LYS 12 H 0.03 0.36 -0.01 -0.55 8.42 8.25 2rlhA1 LYS 12 HA 0.01 0.07 0.45 -0.75 4.32 4.10 2rlhA1 LYS 12 HB2 0.01 -0.00 0.11 -0.04 1.87 1.95 2rlhA1 LYS 12 HB3 0.02 0.04 0.17 -0.04 1.79 1.98 2rlhA1 LYS 12 HG2 0.02 0.01 -0.48 -0.04 1.46 0.97 2rlhA1 LYS 12 HG3 0.01 0.01 -0.05 -0.04 1.46 1.39 2rlhA1 LYS 12 HD2 0.02 -0.06 0.06 -0.04 1.69 1.68 2rlhA1 LYS 12 HD3 0.02 0.24 0.13 -0.04 1.68 2.04 2rlhA1 LYS 12 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2rlhA1 LYS 12 HE3 0.02 -0.04 0.02 -0.04 2.99 2.94 2rlhA1 SER 13 H 0.03 0.32 -0.48 -0.55 8.46 7.78 2rlhA1 SER 13 HA 0.01 -0.17 0.39 -0.75 4.49 3.96 2rlhA1 SER 13 HB2 0.02 0.03 -0.06 -0.04 3.95 3.90 2rlhA1 SER 13 HB3 0.03 0.02 0.05 -0.04 3.93 3.99 2rlhA1 LEU 14 H 0.02 0.20 -0.65 -0.55 8.37 7.40 2rlhA1 LEU 14 HA 0.02 0.03 0.43 -0.75 4.35 4.07 2rlhA1 LEU 14 HB2 0.02 -0.08 0.14 -0.04 1.64 1.68 2rlhA1 LEU 14 HB3 0.02 0.11 0.37 -0.04 1.64 2.11 2rlhA1 LEU 14 HG 0.01 -0.00 -0.33 -0.04 1.64 1.27 2rlhA1 LEU 14 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 2rlhA1 LEU 14 HD23 0.01 -0.06 0.03 -0.04 0.89 0.84 2rlhA1 LYS 15 H 0.01 0.22 -0.48 -0.55 8.42 7.62 2rlhA1 LYS 15 HA 0.01 0.11 0.58 -0.75 4.32 4.27 2rlhA1 LYS 15 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 2rlhA1 LYS 15 HB3 0.01 0.01 0.24 -0.04 1.79 2.01 2rlhA1 LYS 15 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 2rlhA1 LYS 15 HG3 0.01 -0.03 0.01 -0.04 1.46 1.40 2rlhA1 LYS 15 HD2 0.01 -0.05 0.03 -0.04 1.69 1.63 2rlhA1 LYS 15 HD3 0.01 0.05 -0.51 -0.04 1.68 1.19 2rlhA1 LYS 15 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2rlhA1 LYS 15 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92 2rlhA1 ARG 16 H 0.01 0.33 0.14 -0.55 8.46 8.39 2rlhA1 ARG 16 HA 0.01 0.18 0.66 -0.75 4.34 4.44 2rlhA1 ARG 16 HB2 0.01 -0.01 0.08 -0.04 1.90 1.94 2rlhA1 ARG 16 HB3 0.01 -0.01 0.07 -0.04 1.80 1.83 2rlhA1 ARG 16 HG2 0.00 -0.01 0.04 -0.04 1.67 1.66 2rlhA1 ARG 16 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 2rlhA1 ARG 16 HD2 0.00 0.08 0.21 -0.04 3.22 3.48 2rlhA1 ARG 16 HD3 0.00 -0.01 0.07 -0.04 3.22 3.24 2rlhA1 LEU 17 H 0.01 0.23 -0.46 -0.55 8.37 7.60 2rlhA1 LEU 17 HA 0.01 0.31 0.35 -0.75 4.35 4.26 2rlhA1 LEU 17 HB2 0.00 -0.06 0.11 -0.04 1.64 1.65 2rlhA1 LEU 17 HB3 0.00 0.00 -0.45 -0.04 1.64 1.16 2rlhA1 LEU 17 HG 0.00 -0.01 -0.04 -0.04 1.64 1.55 2rlhA1 LEU 17 HD13 0.00 -0.04 0.09 -0.04 0.93 0.94 2rlhA1 LEU 17 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 2rlhA1 GLY 18 H 0.01 0.07 -0.26 -0.55 8.43 7.70 2rlhA1 GLY 18 HA2 0.01 -0.01 -0.02 -0.51 4.01 3.49 2rlhA1 GLY 18 HA3 0.01 0.19 0.46 -0.51 4.01 4.16