============================================================================= 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 -8.880 5.812 -2.080 -99.200 -91.000 PHE 6 1.000 -6.093 5.471 2.969 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlhA2 ALA 1 HA 0.01 -0.14 0.24 -0.75 4.34 3.70 2rlhA2 ALA 1 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 2rlhA2 LEU 2 H -0.07 -0.03 0.15 -0.55 8.37 7.87 2rlhA2 LEU 2 HA -0.23 0.08 0.40 -0.75 4.35 3.84 2rlhA2 LEU 2 HB2 -0.47 -0.07 0.01 -0.04 1.64 1.08 2rlhA2 LEU 2 HB3 -0.12 0.20 0.36 -0.04 1.64 2.04 2rlhA2 LEU 2 HG -0.05 -0.24 -0.65 -0.04 1.64 0.67 2rlhA2 LEU 2 HD13 0.10 -0.00 -0.10 -0.04 0.93 0.88 2rlhA2 LEU 2 HD23 0.02 0.04 -0.04 -0.04 0.89 0.87 2rlhA2 TYR 3 H -0.09 0.22 0.17 -0.55 8.29 8.03 2rlhA2 TYR 3 HA -0.40 0.11 0.38 -0.75 4.56 3.90 2rlhA2 TYR 3 HB2 -0.06 -0.00 0.17 -0.04 3.06 3.13 2rlhA2 TYR 3 HB3 -0.05 0.07 -0.06 -0.04 2.98 2.90 2rlhA2 TYR 3 HD2 0.09 -0.02 0.07 -0.04 7.15 7.25 2rlhA2 TYR 3 HE2 0.10 0.03 0.01 -0.04 6.85 6.95 2rlhA2 LYS 4 H -0.13 -0.05 -0.71 -0.55 8.42 6.98 2rlhA2 LYS 4 HA -0.00 0.16 0.54 -0.75 4.32 4.26 2rlhA2 LYS 4 HB2 -0.03 0.07 0.03 -0.04 1.87 1.90 2rlhA2 LYS 4 HB3 -0.02 0.03 0.03 -0.04 1.79 1.79 2rlhA2 LYS 4 HG2 -0.12 -0.08 -0.03 -0.04 1.46 1.19 2rlhA2 LYS 4 HG3 -0.05 0.09 -0.06 -0.04 1.46 1.40 2rlhA2 LYS 4 HD2 -0.03 0.11 -0.02 -0.04 1.69 1.71 2rlhA2 LYS 4 HD3 -0.03 -0.08 -0.00 -0.04 1.68 1.53 2rlhA2 LYS 4 HE2 -0.04 -0.18 0.05 -0.04 2.99 2.77 2rlhA2 LYS 4 HE3 -0.10 0.00 -0.12 -0.04 2.99 2.73 2rlhA2 LYS 5 H -0.33 0.69 0.02 -0.55 8.42 8.26 2rlhA2 LYS 5 HA -0.05 0.11 0.56 -0.75 4.32 4.18 2rlhA2 LYS 5 HB2 -0.03 0.01 0.10 -0.04 1.87 1.91 2rlhA2 LYS 5 HB3 -0.14 -0.01 0.15 -0.04 1.79 1.75 2rlhA2 LYS 5 HG2 -0.88 -0.04 0.15 -0.04 1.46 0.66 2rlhA2 LYS 5 HG3 0.06 -0.01 -0.07 -0.04 1.46 1.40 2rlhA2 LYS 5 HD2 -0.12 -0.00 0.09 -0.04 1.69 1.62 2rlhA2 LYS 5 HD3 -0.45 -0.14 0.24 -0.04 1.68 1.30 2rlhA2 LYS 5 HE2 0.10 -0.02 0.00 -0.04 2.99 3.03 2rlhA2 LYS 5 HE3 0.25 -0.01 -0.00 -0.04 2.99 3.19 2rlhA2 PHE 6 H -0.56 0.30 -0.16 -0.55 8.34 7.37 2rlhA2 PHE 6 HA -0.01 0.08 0.41 -0.75 4.62 4.34 2rlhA2 PHE 6 HB2 0.01 0.14 0.05 -0.04 3.15 3.31 2rlhA2 PHE 6 HB3 -0.03 0.02 0.06 -0.04 3.06 3.07 2rlhA2 PHE 6 HD2 -0.29 0.01 -0.04 -0.04 7.28 6.91 2rlhA2 PHE 6 HE2 -0.25 0.02 -0.06 -0.04 7.38 7.04 2rlhA2 PHE 6 HZ -0.11 0.04 -0.08 -0.04 7.32 7.13 2rlhA2 LYS 7 H 0.08 0.19 -0.59 -0.55 8.42 7.54 2rlhA2 LYS 7 HA 0.11 0.06 0.40 -0.75 4.32 4.13 2rlhA2 LYS 7 HB2 0.05 0.06 0.21 -0.04 1.87 2.14 2rlhA2 LYS 7 HB3 0.04 -0.00 -0.02 -0.04 1.79 1.77 2rlhA2 LYS 7 HG2 0.05 -0.03 0.02 -0.04 1.46 1.45 2rlhA2 LYS 7 HG3 0.07 -0.01 0.03 -0.04 1.46 1.51 2rlhA2 LYS 7 HD2 0.22 0.06 0.07 -0.04 1.69 2.00 2rlhA2 LYS 7 HD3 0.18 -0.05 -0.01 -0.04 1.68 1.76 2rlhA2 LYS 7 HE2 0.12 0.00 -0.02 -0.04 2.99 3.05 2rlhA2 LYS 7 HE3 0.12 -0.01 -0.05 -0.04 2.99 3.02 2rlhA2 LYS 8 H 0.04 0.27 -0.51 -0.55 8.42 7.67 2rlhA2 LYS 8 HA 0.02 0.04 0.42 -0.75 4.32 4.05 2rlhA2 LYS 8 HB2 0.03 0.44 0.33 -0.04 1.87 2.62 2rlhA2 LYS 8 HB3 0.03 -0.04 0.03 -0.04 1.79 1.76 2rlhA2 LYS 8 HG2 0.00 -0.04 0.08 -0.04 1.46 1.47 2rlhA2 LYS 8 HG3 0.01 -0.03 0.07 -0.04 1.46 1.47 2rlhA2 LYS 8 HD2 0.01 -0.04 0.00 -0.04 1.69 1.61 2rlhA2 LYS 8 HD3 0.01 0.14 0.15 -0.04 1.68 1.94 2rlhA2 LYS 8 HE2 -0.03 -0.11 -0.22 -0.04 2.99 2.60 2rlhA2 LYS 8 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.88 2rlhA2 LYS 9 H 0.07 0.40 -0.17 -0.55 8.42 8.17 2rlhA2 LYS 9 HA 0.03 0.04 0.46 -0.75 4.32 4.10 2rlhA2 LYS 9 HB2 0.06 0.16 0.07 -0.04 1.87 2.13 2rlhA2 LYS 9 HB3 0.04 -0.02 0.11 -0.04 1.79 1.87 2rlhA2 LYS 9 HG2 0.05 -0.01 0.04 -0.04 1.46 1.50 2rlhA2 LYS 9 HG3 0.07 -0.00 0.10 -0.04 1.46 1.59 2rlhA2 LYS 9 HD2 0.17 -0.03 -0.06 -0.04 1.69 1.73 2rlhA2 LYS 9 HD3 0.14 0.07 0.13 -0.04 1.68 1.98 2rlhA2 LYS 9 HE2 0.03 -0.01 0.00 -0.04 2.99 2.98 2rlhA2 LYS 9 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.93 2rlhA2 LEU 10 H 0.06 0.24 -0.71 -0.55 8.37 7.41 2rlhA2 LEU 10 HA 0.04 0.05 0.51 -0.75 4.35 4.20 2rlhA2 LEU 10 HB2 0.07 0.03 0.20 -0.04 1.64 1.90 2rlhA2 LEU 10 HB3 0.04 -0.02 0.06 -0.04 1.64 1.68 2rlhA2 LEU 10 HG 0.05 -0.02 -0.02 -0.04 1.64 1.61 2rlhA2 LEU 10 HD13 0.10 0.00 -0.10 -0.04 0.93 0.89 2rlhA2 LEU 10 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.88 2rlhA2 LEU 11 H 0.03 0.40 -0.55 -0.55 8.37 7.71 2rlhA2 LEU 11 HA 0.02 0.09 0.58 -0.75 4.35 4.29 2rlhA2 LEU 11 HB2 0.02 0.08 0.20 -0.04 1.64 1.90 2rlhA2 LEU 11 HB3 0.01 -0.06 0.09 -0.04 1.64 1.64 2rlhA2 LEU 11 HG 0.03 0.15 0.35 -0.04 1.64 2.12 2rlhA2 LEU 11 HD13 0.01 -0.03 0.06 -0.04 0.93 0.94 2rlhA2 LEU 11 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 2rlhA2 LYS 12 H 0.02 0.36 -0.02 -0.55 8.42 8.22 2rlhA2 LYS 12 HA 0.01 0.06 0.46 -0.75 4.32 4.10 2rlhA2 LYS 12 HB2 0.01 -0.01 0.12 -0.04 1.87 1.96 2rlhA2 LYS 12 HB3 0.02 0.06 0.19 -0.04 1.79 2.01 2rlhA2 LYS 12 HG2 0.01 -0.06 -0.26 -0.04 1.46 1.10 2rlhA2 LYS 12 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 2rlhA2 LYS 12 HD2 0.02 -0.06 0.12 -0.04 1.69 1.73 2rlhA2 LYS 12 HD3 0.02 0.06 0.00 -0.04 1.68 1.72 2rlhA2 LYS 12 HE2 0.01 0.08 -0.09 -0.04 2.99 2.94 2rlhA2 LYS 12 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 2rlhA2 SER 13 H 0.02 0.27 -0.49 -0.55 8.46 7.71 2rlhA2 SER 13 HA 0.01 -0.15 0.56 -0.75 4.49 4.16 2rlhA2 SER 13 HB2 0.01 0.02 -0.19 -0.04 3.95 3.75 2rlhA2 SER 13 HB3 0.02 0.11 0.04 -0.04 3.93 4.06 2rlhA2 LEU 14 H 0.02 0.13 -0.63 -0.55 8.37 7.34 2rlhA2 LEU 14 HA 0.01 0.04 0.47 -0.75 4.35 4.12 2rlhA2 LEU 14 HB2 0.02 -0.07 0.14 -0.04 1.64 1.68 2rlhA2 LEU 14 HB3 0.02 0.07 0.43 -0.04 1.64 2.11 2rlhA2 LEU 14 HG 0.01 -0.00 -0.34 -0.04 1.64 1.27 2rlhA2 LEU 14 HD13 0.01 -0.03 0.01 -0.04 0.93 0.87 2rlhA2 LEU 14 HD23 0.01 -0.06 0.05 -0.04 0.89 0.85 2rlhA2 LYS 15 H 0.01 0.27 -0.35 -0.55 8.42 7.79 2rlhA2 LYS 15 HA 0.01 0.10 0.54 -0.75 4.32 4.21 2rlhA2 LYS 15 HB2 0.01 0.01 0.10 -0.04 1.87 1.94 2rlhA2 LYS 15 HB3 0.01 0.03 0.20 -0.04 1.79 1.99 2rlhA2 LYS 15 HG2 0.01 0.00 -0.04 -0.04 1.46 1.39 2rlhA2 LYS 15 HG3 0.01 -0.04 0.00 -0.04 1.46 1.39 2rlhA2 LYS 15 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 2rlhA2 LYS 15 HD3 0.01 0.03 -0.52 -0.04 1.68 1.16 2rlhA2 LYS 15 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2rlhA2 LYS 15 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92 2rlhA2 ARG 16 H 0.01 0.35 0.07 -0.55 8.46 8.33 2rlhA2 ARG 16 HA 0.01 0.18 0.66 -0.75 4.34 4.44 2rlhA2 ARG 16 HB2 0.01 -0.01 0.09 -0.04 1.90 1.94 2rlhA2 ARG 16 HB3 0.01 -0.02 0.06 -0.04 1.80 1.81 2rlhA2 ARG 16 HG2 0.00 -0.02 0.04 -0.04 1.67 1.66 2rlhA2 ARG 16 HG3 0.00 -0.03 0.05 -0.04 1.67 1.65 2rlhA2 ARG 16 HD2 0.00 0.08 0.20 -0.04 3.22 3.45 2rlhA2 ARG 16 HD3 0.00 0.00 0.06 -0.04 3.22 3.24 2rlhA2 LEU 17 H 0.01 0.20 -0.54 -0.55 8.37 7.49 2rlhA2 LEU 17 HA 0.01 0.20 0.32 -0.75 4.35 4.13 2rlhA2 LEU 17 HB2 0.01 -0.07 0.12 -0.04 1.64 1.66 2rlhA2 LEU 17 HB3 0.01 -0.00 -0.44 -0.04 1.64 1.17 2rlhA2 LEU 17 HG 0.00 -0.00 -0.02 -0.04 1.64 1.58 2rlhA2 LEU 17 HD13 0.00 -0.04 0.08 -0.04 0.93 0.94 2rlhA2 LEU 17 HD23 0.00 -0.05 0.01 -0.04 0.89 0.81 2rlhA2 GLY 18 H 0.01 0.03 -0.20 -0.55 8.43 7.72 2rlhA2 GLY 18 HA2 0.01 -0.03 0.11 -0.51 4.01 3.59 2rlhA2 GLY 18 HA3 0.01 0.23 0.63 -0.51 4.01 4.37