============================================================================= 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 -7.559 10.952 -2.138 -99.200 -91.000 PHE 6 1.000 -7.144 6.829 0.735 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlgA7 ALA 1 HA -0.23 -0.11 0.22 -0.75 4.34 3.46 2rlgA7 ALA 1 HB3 -0.11 0.02 0.10 -0.04 1.41 1.37 2rlgA7 LEU 2 H -0.43 -0.07 0.18 -0.55 8.37 7.50 2rlgA7 LEU 2 HA -0.17 0.11 0.46 -0.75 4.35 4.00 2rlgA7 LEU 2 HB2 -0.13 0.33 -0.15 -0.04 1.64 1.65 2rlgA7 LEU 2 HB3 -0.24 -0.02 -0.07 -0.04 1.64 1.27 2rlgA7 LEU 2 HG -0.04 -0.15 0.09 -0.04 1.64 1.49 2rlgA7 LEU 2 HD13 0.02 0.02 0.08 -0.04 0.93 1.01 2rlgA7 LEU 2 HD23 0.28 0.01 -0.05 -0.04 0.89 1.09 2rlgA7 TYR 3 H -0.70 0.19 0.20 -0.55 8.29 7.43 2rlgA7 TYR 3 HA -1.99 0.09 0.41 -0.75 4.56 2.32 2rlgA7 TYR 3 HB2 -0.20 0.03 0.07 -0.04 3.06 2.92 2rlgA7 TYR 3 HB3 -0.15 0.07 0.09 -0.04 2.98 2.95 2rlgA7 TYR 3 HD2 -0.61 -0.03 0.01 -0.04 7.15 6.48 2rlgA7 TYR 3 HE2 0.04 0.04 0.00 -0.04 6.85 6.89 2rlgA7 LYS 4 H -0.17 0.01 -0.51 -0.55 8.42 7.20 2rlgA7 LYS 4 HA -0.01 0.10 0.34 -0.75 4.32 4.00 2rlgA7 LYS 4 HB2 -0.02 0.07 0.05 -0.04 1.87 1.92 2rlgA7 LYS 4 HB3 -0.07 -0.03 0.04 -0.04 1.79 1.70 2rlgA7 LYS 4 HG2 -0.02 0.06 -0.32 -0.04 1.46 1.14 2rlgA7 LYS 4 HG3 -0.04 0.06 -0.07 -0.04 1.46 1.37 2rlgA7 LYS 4 HD2 -0.14 -0.30 -0.17 -0.04 1.69 1.04 2rlgA7 LYS 4 HD3 -0.06 0.10 -0.02 -0.04 1.68 1.66 2rlgA7 LYS 4 HE2 -0.12 0.06 -0.44 -0.04 2.99 2.45 2rlgA7 LYS 4 HE3 -0.06 0.08 -0.10 -0.04 2.99 2.87 2rlgA7 LYS 5 H -0.11 0.53 -0.26 -0.55 8.42 8.03 2rlgA7 LYS 5 HA 0.05 0.05 0.42 -0.75 4.32 4.09 2rlgA7 LYS 5 HB2 0.05 -0.01 0.12 -0.04 1.87 1.99 2rlgA7 LYS 5 HB3 0.01 0.39 0.26 -0.04 1.79 2.41 2rlgA7 LYS 5 HG2 0.43 -0.00 -0.33 -0.04 1.46 1.51 2rlgA7 LYS 5 HG3 0.15 -0.03 -0.05 -0.04 1.46 1.49 2rlgA7 LYS 5 HD2 0.12 0.01 0.01 -0.04 1.69 1.79 2rlgA7 LYS 5 HD3 0.26 0.01 0.01 -0.04 1.68 1.92 2rlgA7 LYS 5 HE2 0.31 -0.01 -0.04 -0.04 2.99 3.21 2rlgA7 LYS 5 HE3 0.16 -0.02 -0.06 -0.04 2.99 3.03 2rlgA7 PHE 6 H 0.05 0.18 -0.14 -0.55 8.34 7.88 2rlgA7 PHE 6 HA 0.02 0.01 0.36 -0.75 4.62 4.25 2rlgA7 PHE 6 HB2 0.05 0.18 0.16 -0.04 3.15 3.50 2rlgA7 PHE 6 HB3 -0.00 -0.02 0.09 -0.04 3.06 3.09 2rlgA7 PHE 6 HD2 -0.06 -0.03 0.00 -0.04 7.28 7.15 2rlgA7 PHE 6 HE2 -0.06 0.03 -0.04 -0.04 7.38 7.27 2rlgA7 PHE 6 HZ 0.16 0.03 -0.06 -0.04 7.32 7.41 2rlgA7 LYS 7 H 0.12 0.41 -0.59 -0.55 8.42 7.81 2rlgA7 LYS 7 HA 0.08 0.00 0.41 -0.75 4.32 4.06 2rlgA7 LYS 7 HB2 0.04 -0.04 0.06 -0.04 1.87 1.89 2rlgA7 LYS 7 HB3 0.05 -0.04 0.11 -0.04 1.79 1.87 2rlgA7 LYS 7 HG2 0.02 -0.13 0.09 -0.04 1.46 1.40 2rlgA7 LYS 7 HG3 0.04 0.23 0.17 -0.04 1.46 1.86 2rlgA7 LYS 7 HD2 0.03 -0.06 -0.20 -0.04 1.69 1.43 2rlgA7 LYS 7 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.56 2rlgA7 LYS 7 HE2 0.03 0.06 -0.12 -0.04 2.99 2.92 2rlgA7 LYS 7 HE3 0.03 -0.08 -0.30 -0.04 2.99 2.59 2rlgA7 LYS 8 H 0.08 0.52 -0.14 -0.55 8.42 8.32 2rlgA7 LYS 8 HA 0.04 0.00 0.40 -0.75 4.32 4.01 2rlgA7 LYS 8 HB2 0.04 -0.06 0.11 -0.04 1.87 1.92 2rlgA7 LYS 8 HB3 0.05 0.00 0.24 -0.04 1.79 2.04 2rlgA7 LYS 8 HG2 0.07 -0.11 0.04 -0.04 1.46 1.42 2rlgA7 LYS 8 HG3 0.10 0.23 0.14 -0.04 1.46 1.88 2rlgA7 LYS 8 HD2 0.04 -0.04 -0.33 -0.04 1.69 1.32 2rlgA7 LYS 8 HD3 0.03 -0.05 -0.36 -0.04 1.68 1.26 2rlgA7 LYS 8 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.92 2rlgA7 LYS 8 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.91 2rlgA7 LYS 9 H 0.09 0.33 -0.35 -0.55 8.42 7.94 2rlgA7 LYS 9 HA 0.02 0.06 0.56 -0.75 4.32 4.21 2rlgA7 LYS 9 HB2 0.02 -0.03 0.09 -0.04 1.87 1.91 2rlgA7 LYS 9 HB3 0.05 0.18 0.20 -0.04 1.79 2.17 2rlgA7 LYS 9 HG2 -0.04 -0.02 -0.01 -0.04 1.46 1.35 2rlgA7 LYS 9 HG3 -0.00 -0.01 -0.23 -0.04 1.46 1.18 2rlgA7 LYS 9 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2rlgA7 LYS 9 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.62 2rlgA7 LYS 9 HE2 -0.00 -0.06 0.14 -0.04 2.99 3.03 2rlgA7 LYS 9 HE3 -0.00 0.02 0.08 -0.04 2.99 3.04 2rlgA7 LEU 10 H 0.05 0.48 -0.05 -0.55 8.37 8.31 2rlgA7 LEU 10 HA 0.01 0.09 0.67 -0.75 4.35 4.36 2rlgA7 LEU 10 HB2 0.03 -0.00 0.06 -0.04 1.64 1.68 2rlgA7 LEU 10 HB3 0.02 -0.01 0.08 -0.04 1.64 1.69 2rlgA7 LEU 10 HG 0.07 0.10 0.26 -0.04 1.64 2.02 2rlgA7 LEU 10 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 2rlgA7 LEU 10 HD23 0.07 -0.06 -0.08 -0.04 0.89 0.77 2rlgA7 LEU 11 H 0.03 0.26 -0.59 -0.55 8.37 7.53 2rlgA7 LEU 11 HA 0.02 0.05 0.51 -0.75 4.35 4.18 2rlgA7 LEU 11 HB2 0.02 -0.08 0.04 -0.04 1.64 1.58 2rlgA7 LEU 11 HB3 0.03 0.18 0.10 -0.04 1.64 1.91 2rlgA7 LEU 11 HG 0.02 0.16 0.13 -0.04 1.64 1.90 2rlgA7 LEU 11 HD13 0.01 -0.04 -0.30 -0.04 0.93 0.56 2rlgA7 LEU 11 HD23 0.02 -0.04 0.06 -0.04 0.89 0.89 2rlgA7 LYS 12 H 0.02 0.36 -0.15 -0.55 8.42 8.10 2rlgA7 LYS 12 HA 0.01 -0.02 0.33 -0.75 4.32 3.88 2rlgA7 LYS 12 HB2 0.01 -0.02 -0.03 -0.04 1.87 1.79 2rlgA7 LYS 12 HB3 0.01 0.12 0.18 -0.04 1.79 2.05 2rlgA7 LYS 12 HG2 0.00 -0.10 -0.36 -0.04 1.46 0.96 2rlgA7 LYS 12 HG3 0.00 0.29 0.04 -0.04 1.46 1.75 2rlgA7 LYS 12 HD2 0.00 -0.06 0.10 -0.04 1.69 1.70 2rlgA7 LYS 12 HD3 0.01 0.31 0.25 -0.04 1.68 2.20 2rlgA7 LYS 12 HE2 -0.00 0.01 0.08 -0.04 2.99 3.04 2rlgA7 LYS 12 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2rlgA7 SER 13 H 0.01 0.33 -0.17 -0.55 8.46 8.09 2rlgA7 SER 13 HA 0.00 0.08 0.13 -0.75 4.49 3.95 2rlgA7 SER 13 HB2 0.00 0.14 0.15 -0.04 3.95 4.20 2rlgA7 SER 13 HB3 0.00 0.03 -0.09 -0.04 3.93 3.84 2rlgA7 LEU 14 H 0.01 0.29 -0.50 -0.55 8.37 7.63 2rlgA7 LEU 14 HA 0.01 -0.09 0.31 -0.75 4.35 3.82 2rlgA7 LEU 14 HB2 0.01 -0.05 0.17 -0.04 1.64 1.73 2rlgA7 LEU 14 HB3 0.01 0.04 0.27 -0.04 1.64 1.92 2rlgA7 LEU 14 HG 0.01 0.03 -0.45 -0.04 1.64 1.19 2rlgA7 LEU 14 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.84 2rlgA7 LEU 14 HD23 0.01 -0.06 0.04 -0.04 0.89 0.84 2rlgA7 LYS 15 H 0.01 0.30 -0.31 -0.55 8.42 7.86 2rlgA7 LYS 15 HA 0.00 0.11 0.77 -0.75 4.32 4.45 2rlgA7 LYS 15 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 2rlgA7 LYS 15 HB3 0.01 -0.15 0.21 -0.04 1.79 1.81 2rlgA7 LYS 15 HG2 0.00 0.04 -0.01 -0.04 1.46 1.46 2rlgA7 LYS 15 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 2rlgA7 LYS 15 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 2rlgA7 LYS 15 HD3 0.00 -0.11 0.02 -0.04 1.68 1.55 2rlgA7 LYS 15 HE2 0.00 -0.08 -0.07 -0.04 2.99 2.80 2rlgA7 LYS 15 HE3 0.00 0.11 -0.33 -0.04 2.99 2.73 2rlgA7 ARG 16 H 0.00 0.04 0.12 -0.55 8.46 8.08 2rlgA7 ARG 16 HA 0.00 0.21 0.88 -0.75 4.34 4.68 2rlgA7 ARG 16 HB2 0.00 0.02 0.15 -0.04 1.90 2.03 2rlgA7 ARG 16 HB3 0.00 -0.44 0.23 -0.04 1.80 1.55 2rlgA7 ARG 16 HG2 0.00 0.08 0.03 -0.04 1.67 1.74 2rlgA7 ARG 16 HG3 0.00 -0.04 0.03 -0.04 1.67 1.63 2rlgA7 ARG 16 HD2 0.00 0.12 -0.20 -0.04 3.22 3.10 2rlgA7 ARG 16 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 2rlgA7 LEU 17 H 0.00 -0.10 0.15 -0.55 8.37 7.88 2rlgA7 LEU 17 HA 0.00 -0.01 -0.18 -0.75 4.35 3.41 2rlgA7 LEU 17 HB2 -0.00 0.03 0.21 -0.04 1.64 1.84 2rlgA7 LEU 17 HB3 0.00 0.16 -0.29 -0.04 1.64 1.47 2rlgA7 LEU 17 HG 0.00 -0.06 -0.46 -0.04 1.64 1.07 2rlgA7 LEU 17 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 2rlgA7 LEU 17 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.79 2rlgA7 GLY 18 H 0.00 -0.01 0.05 -0.55 8.43 7.93 2rlgA7 GLY 18 HA2 0.00 0.20 0.49 -0.51 4.01 4.20 2rlgA7 GLY 18 HA3 0.00 0.09 0.15 -0.51 4.01 3.74