============================================================================= 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 -8.460 6.684 -3.061 -99.200 -91.000 PHE 6 1.000 -6.400 5.334 2.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlhA7 ALA 1 HA 0.06 -0.07 0.20 -0.75 4.34 3.78 2rlhA7 ALA 1 HB3 0.00 -0.02 0.04 -0.04 1.41 1.39 2rlhA7 LEU 2 H -0.03 -0.07 0.17 -0.55 8.37 7.89 2rlhA7 LEU 2 HA -0.30 0.13 0.47 -0.75 4.35 3.90 2rlhA7 LEU 2 HB2 -0.44 -0.05 -0.03 -0.04 1.64 1.08 2rlhA7 LEU 2 HB3 -0.12 0.17 0.21 -0.04 1.64 1.86 2rlhA7 LEU 2 HG -0.10 -0.22 -0.40 -0.04 1.64 0.87 2rlhA7 LEU 2 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.80 2rlhA7 LEU 2 HD23 -0.00 0.05 -0.11 -0.04 0.89 0.79 2rlhA7 TYR 3 H -0.14 0.18 0.20 -0.55 8.29 7.98 2rlhA7 TYR 3 HA -0.12 0.09 0.40 -0.75 4.56 4.18 2rlhA7 TYR 3 HB2 -0.03 0.02 0.08 -0.04 3.06 3.09 2rlhA7 TYR 3 HB3 0.03 0.07 0.09 -0.04 2.98 3.12 2rlhA7 TYR 3 HD2 0.10 -0.04 0.08 -0.04 7.15 7.25 2rlhA7 TYR 3 HE2 0.08 0.05 0.01 -0.04 6.85 6.95 2rlhA7 LYS 4 H -0.14 -0.03 -0.77 -0.55 8.42 6.92 2rlhA7 LYS 4 HA -0.03 0.12 0.43 -0.75 4.32 4.07 2rlhA7 LYS 4 HB2 -0.05 0.07 0.03 -0.04 1.87 1.88 2rlhA7 LYS 4 HB3 -0.04 -0.00 0.03 -0.04 1.79 1.73 2rlhA7 LYS 4 HG2 -0.18 -0.00 -0.06 -0.04 1.46 1.18 2rlhA7 LYS 4 HG3 -0.08 0.08 -0.10 -0.04 1.46 1.32 2rlhA7 LYS 4 HD2 -0.05 0.08 -0.07 -0.04 1.69 1.61 2rlhA7 LYS 4 HD3 -0.10 -0.32 -0.12 -0.04 1.68 1.09 2rlhA7 LYS 4 HE2 -0.12 0.10 -0.59 -0.04 2.99 2.34 2rlhA7 LYS 4 HE3 -0.10 0.02 -0.10 -0.04 2.99 2.78 2rlhA7 LYS 5 H -0.45 0.74 -0.02 -0.55 8.42 8.13 2rlhA7 LYS 5 HA -0.09 0.14 0.66 -0.75 4.32 4.27 2rlhA7 LYS 5 HB2 -0.06 0.01 0.07 -0.04 1.87 1.85 2rlhA7 LYS 5 HB3 -0.18 0.00 0.10 -0.04 1.79 1.68 2rlhA7 LYS 5 HG2 -1.42 -0.10 0.18 -0.04 1.46 0.07 2rlhA7 LYS 5 HG3 -0.06 -0.01 -0.03 -0.04 1.46 1.33 2rlhA7 LYS 5 HD2 -0.37 -0.08 0.19 -0.04 1.69 1.38 2rlhA7 LYS 5 HD3 -0.68 -0.10 0.15 -0.04 1.68 1.00 2rlhA7 LYS 5 HE2 0.04 0.01 0.04 -0.04 2.99 3.04 2rlhA7 LYS 5 HE3 -0.04 -0.01 0.04 -0.04 2.99 2.93 2rlhA7 PHE 6 H -0.77 0.24 -0.06 -0.55 8.34 7.20 2rlhA7 PHE 6 HA 0.00 0.12 0.51 -0.75 4.62 4.50 2rlhA7 PHE 6 HB2 0.04 0.04 0.02 -0.04 3.15 3.21 2rlhA7 PHE 6 HB3 0.00 0.05 0.05 -0.04 3.06 3.12 2rlhA7 PHE 6 HD2 -0.12 0.01 -0.08 -0.04 7.28 7.05 2rlhA7 PHE 6 HE2 -0.29 0.01 -0.08 -0.04 7.38 6.98 2rlhA7 PHE 6 HZ -0.15 0.05 -0.05 -0.04 7.32 7.13 2rlhA7 LYS 7 H 0.04 0.68 -0.10 -0.55 8.42 8.48 2rlhA7 LYS 7 HA 0.10 0.07 0.42 -0.75 4.32 4.16 2rlhA7 LYS 7 HB2 0.05 -0.02 0.02 -0.04 1.87 1.88 2rlhA7 LYS 7 HB3 0.09 0.01 0.10 -0.04 1.79 1.95 2rlhA7 LYS 7 HG2 0.02 -0.13 -0.05 -0.04 1.46 1.27 2rlhA7 LYS 7 HG3 -0.01 -0.02 0.16 -0.04 1.46 1.55 2rlhA7 LYS 7 HD2 0.02 -0.04 -0.48 -0.04 1.69 1.15 2rlhA7 LYS 7 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.54 2rlhA7 LYS 7 HE2 -0.02 -0.02 0.15 -0.04 2.99 3.06 2rlhA7 LYS 7 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 2rlhA7 LYS 8 H 0.01 0.20 -0.63 -0.55 8.42 7.45 2rlhA7 LYS 8 HA 0.01 0.04 0.39 -0.75 4.32 4.01 2rlhA7 LYS 8 HB2 -0.00 -0.04 0.13 -0.04 1.87 1.92 2rlhA7 LYS 8 HB3 -0.01 0.20 0.30 -0.04 1.79 2.24 2rlhA7 LYS 8 HG2 0.03 0.17 0.16 -0.04 1.46 1.78 2rlhA7 LYS 8 HG3 0.02 -0.08 -0.28 -0.04 1.46 1.07 2rlhA7 LYS 8 HD2 0.00 -0.04 0.01 -0.04 1.69 1.63 2rlhA7 LYS 8 HD3 -0.01 -0.02 0.10 -0.04 1.68 1.71 2rlhA7 LYS 8 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 2rlhA7 LYS 8 HE3 0.01 -0.03 0.02 -0.04 2.99 2.96 2rlhA7 LYS 9 H 0.06 0.42 -0.18 -0.55 8.42 8.17 2rlhA7 LYS 9 HA 0.03 0.03 0.45 -0.75 4.32 4.08 2rlhA7 LYS 9 HB2 0.07 0.13 0.07 -0.04 1.87 2.09 2rlhA7 LYS 9 HB3 0.04 -0.02 0.11 -0.04 1.79 1.88 2rlhA7 LYS 9 HG2 0.04 -0.02 0.05 -0.04 1.46 1.50 2rlhA7 LYS 9 HG3 0.05 -0.04 0.08 -0.04 1.46 1.51 2rlhA7 LYS 9 HD2 0.12 0.21 0.02 -0.04 1.69 1.99 2rlhA7 LYS 9 HD3 0.12 -0.01 0.07 -0.04 1.68 1.83 2rlhA7 LYS 9 HE2 0.11 -0.04 -0.03 -0.04 2.99 2.99 2rlhA7 LYS 9 HE3 0.06 -0.00 0.00 -0.04 2.99 3.01 2rlhA7 LEU 10 H 0.06 0.22 -0.91 -0.55 8.37 7.19 2rlhA7 LEU 10 HA 0.04 0.07 0.58 -0.75 4.35 4.28 2rlhA7 LEU 10 HB2 0.07 0.02 0.20 -0.04 1.64 1.88 2rlhA7 LEU 10 HB3 0.04 -0.03 0.06 -0.04 1.64 1.68 2rlhA7 LEU 10 HG 0.05 -0.01 -0.07 -0.04 1.64 1.57 2rlhA7 LEU 10 HD13 0.10 0.02 -0.10 -0.04 0.93 0.90 2rlhA7 LEU 10 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.86 2rlhA7 LEU 11 H 0.03 0.43 -0.47 -0.55 8.37 7.81 2rlhA7 LEU 11 HA 0.02 0.11 0.63 -0.75 4.35 4.35 2rlhA7 LEU 11 HB2 0.01 0.10 0.27 -0.04 1.64 1.98 2rlhA7 LEU 11 HB3 0.01 -0.06 0.07 -0.04 1.64 1.63 2rlhA7 LEU 11 HG 0.02 0.17 0.18 -0.04 1.64 1.97 2rlhA7 LEU 11 HD13 0.01 -0.02 0.02 -0.04 0.93 0.89 2rlhA7 LEU 11 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.76 2rlhA7 LYS 12 H 0.02 0.39 0.05 -0.55 8.42 8.32 2rlhA7 LYS 12 HA 0.01 0.10 0.49 -0.75 4.32 4.17 2rlhA7 LYS 12 HB2 0.01 0.02 0.12 -0.04 1.87 1.98 2rlhA7 LYS 12 HB3 0.01 0.05 0.14 -0.04 1.79 1.95 2rlhA7 LYS 12 HG2 0.01 -0.02 -0.37 -0.04 1.46 1.04 2rlhA7 LYS 12 HG3 0.01 0.05 -0.02 -0.04 1.46 1.46 2rlhA7 LYS 12 HD2 0.02 -0.02 0.07 -0.04 1.69 1.71 2rlhA7 LYS 12 HD3 0.02 0.29 0.18 -0.04 1.68 2.13 2rlhA7 LYS 12 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2rlhA7 LYS 12 HE3 0.02 -0.04 0.04 -0.04 2.99 2.97 2rlhA7 SER 13 H 0.02 0.27 -0.55 -0.55 8.46 7.64 2rlhA7 SER 13 HA 0.01 -0.25 0.42 -0.75 4.49 3.92 2rlhA7 SER 13 HB2 0.02 0.05 -0.23 -0.04 3.95 3.75 2rlhA7 SER 13 HB3 0.02 0.10 0.11 -0.04 3.93 4.12 2rlhA7 LEU 14 H 0.02 0.06 -0.84 -0.55 8.37 7.06 2rlhA7 LEU 14 HA 0.01 0.04 0.45 -0.75 4.35 4.10 2rlhA7 LEU 14 HB2 0.02 -0.08 0.18 -0.04 1.64 1.71 2rlhA7 LEU 14 HB3 0.02 0.07 0.46 -0.04 1.64 2.14 2rlhA7 LEU 14 HG 0.01 -0.02 -0.28 -0.04 1.64 1.31 2rlhA7 LEU 14 HD13 0.01 -0.04 0.02 -0.04 0.93 0.88 2rlhA7 LEU 14 HD23 0.01 -0.06 0.02 -0.04 0.89 0.82 2rlhA7 LYS 15 H 0.01 0.18 -0.41 -0.55 8.42 7.64 2rlhA7 LYS 15 HA 0.01 0.15 0.65 -0.75 4.32 4.37 2rlhA7 LYS 15 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 2rlhA7 LYS 15 HB3 0.01 -0.06 0.23 -0.04 1.79 1.92 2rlhA7 LYS 15 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 2rlhA7 LYS 15 HG3 0.00 -0.03 0.01 -0.04 1.46 1.41 2rlhA7 LYS 15 HD2 0.01 -0.09 0.04 -0.04 1.69 1.60 2rlhA7 LYS 15 HD3 0.00 0.07 -0.51 -0.04 1.68 1.20 2rlhA7 LYS 15 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2rlhA7 LYS 15 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2rlhA7 ARG 16 H 0.01 0.25 0.14 -0.55 8.46 8.31 2rlhA7 ARG 16 HA 0.01 0.20 0.70 -0.75 4.34 4.49 2rlhA7 ARG 16 HB2 0.01 -0.02 0.08 -0.04 1.90 1.92 2rlhA7 ARG 16 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 2rlhA7 ARG 16 HG2 0.00 -0.02 0.03 -0.04 1.67 1.65 2rlhA7 ARG 16 HG3 0.00 -0.00 0.05 -0.04 1.67 1.68 2rlhA7 ARG 16 HD2 0.00 0.04 0.15 -0.04 3.22 3.38 2rlhA7 ARG 16 HD3 0.00 0.03 0.07 -0.04 3.22 3.28 2rlhA7 LEU 17 H 0.01 0.10 -0.40 -0.55 8.37 7.53 2rlhA7 LEU 17 HA 0.01 0.30 0.41 -0.75 4.35 4.32 2rlhA7 LEU 17 HB2 0.01 -0.05 0.12 -0.04 1.64 1.68 2rlhA7 LEU 17 HB3 0.01 0.02 -0.42 -0.04 1.64 1.20 2rlhA7 LEU 17 HG 0.01 0.00 0.03 -0.04 1.64 1.64 2rlhA7 LEU 17 HD13 0.01 -0.04 0.10 -0.04 0.93 0.96 2rlhA7 LEU 17 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 2rlhA7 GLY 18 H 0.01 0.22 -0.21 -0.55 8.43 7.90 2rlhA7 GLY 18 HA2 0.01 -0.01 -0.08 -0.51 4.01 3.43 2rlhA7 GLY 18 HA3 0.01 0.10 0.10 -0.51 4.01 3.72