============================================================================= 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 -7.125 11.272 -1.483 -99.200 -91.000 PHE 6 1.000 -5.995 6.824 -1.077 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlgA9 ALA 1 HA -0.15 -0.14 0.24 -0.75 4.34 3.54 2rlgA9 ALA 1 HB3 -0.08 0.02 0.08 -0.04 1.41 1.38 2rlgA9 LEU 2 H -0.27 -0.12 0.21 -0.55 8.37 7.64 2rlgA9 LEU 2 HA -0.16 0.11 0.47 -0.75 4.35 4.01 2rlgA9 LEU 2 HB2 -0.12 -0.04 0.08 -0.04 1.64 1.52 2rlgA9 LEU 2 HB3 -0.15 0.30 0.14 -0.04 1.64 1.89 2rlgA9 LEU 2 HG -0.88 -0.13 -0.06 -0.04 1.64 0.53 2rlgA9 LEU 2 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.82 2rlgA9 LEU 2 HD23 -0.34 0.09 -0.27 -0.04 0.89 0.33 2rlgA9 TYR 3 H -0.42 0.17 0.23 -0.55 8.29 7.72 2rlgA9 TYR 3 HA -2.53 0.15 0.60 -0.75 4.56 2.02 2rlgA9 TYR 3 HB2 -0.11 0.04 0.12 -0.04 3.06 3.07 2rlgA9 TYR 3 HB3 0.13 0.07 0.14 -0.04 2.98 3.28 2rlgA9 TYR 3 HD2 -0.34 -0.02 -0.13 -0.04 7.15 6.62 2rlgA9 TYR 3 HE2 0.10 0.04 -0.03 -0.04 6.85 6.92 2rlgA9 LYS 4 H -0.19 -0.02 -0.34 -0.55 8.42 7.32 2rlgA9 LYS 4 HA 0.00 0.21 0.58 -0.75 4.32 4.36 2rlgA9 LYS 4 HB2 -0.01 0.09 0.06 -0.04 1.87 1.97 2rlgA9 LYS 4 HB3 -0.05 -0.04 0.05 -0.04 1.79 1.71 2rlgA9 LYS 4 HG2 -0.04 0.06 -0.40 -0.04 1.46 1.04 2rlgA9 LYS 4 HG3 -0.04 0.07 -0.07 -0.04 1.46 1.38 2rlgA9 LYS 4 HD2 -0.12 -0.22 -0.13 -0.04 1.69 1.17 2rlgA9 LYS 4 HD3 -0.07 0.12 -0.15 -0.04 1.68 1.54 2rlgA9 LYS 4 HE2 -0.13 -0.30 0.08 -0.04 2.99 2.60 2rlgA9 LYS 4 HE3 -0.11 0.04 -0.16 -0.04 2.99 2.72 2rlgA9 LYS 5 H -0.22 0.08 -0.51 -0.55 8.42 7.22 2rlgA9 LYS 5 HA -0.03 0.15 0.50 -0.75 4.32 4.19 2rlgA9 LYS 5 HB2 -0.06 0.03 0.09 -0.04 1.87 1.89 2rlgA9 LYS 5 HB3 -0.16 0.36 0.29 -0.04 1.79 2.24 2rlgA9 LYS 5 HG2 0.03 -0.02 -0.54 -0.04 1.46 0.89 2rlgA9 LYS 5 HG3 0.00 0.02 -0.02 -0.04 1.46 1.43 2rlgA9 LYS 5 HD2 0.00 0.02 0.06 -0.04 1.69 1.73 2rlgA9 LYS 5 HD3 -0.13 0.22 0.21 -0.04 1.68 1.94 2rlgA9 LYS 5 HE2 0.25 0.00 0.04 -0.04 2.99 3.24 2rlgA9 LYS 5 HE3 0.18 -0.06 -0.04 -0.04 2.99 3.02 2rlgA9 PHE 6 H -0.28 0.41 0.09 -0.55 8.34 8.01 2rlgA9 PHE 6 HA 0.02 0.07 0.39 -0.75 4.62 4.35 2rlgA9 PHE 6 HB2 0.00 0.03 0.09 -0.04 3.15 3.23 2rlgA9 PHE 6 HB3 0.03 0.04 0.13 -0.04 3.06 3.22 2rlgA9 PHE 6 HD2 0.03 0.06 -0.09 -0.04 7.28 7.23 2rlgA9 PHE 6 HE2 -0.19 0.04 0.04 -0.04 7.38 7.23 2rlgA9 PHE 6 HZ -0.98 0.01 0.05 -0.04 7.32 6.35 2rlgA9 LYS 7 H 0.23 0.15 -0.82 -0.55 8.42 7.43 2rlgA9 LYS 7 HA 0.20 0.06 0.42 -0.75 4.32 4.25 2rlgA9 LYS 7 HB2 0.13 -0.01 0.05 -0.04 1.87 2.00 2rlgA9 LYS 7 HB3 0.24 0.27 0.16 -0.04 1.79 2.42 2rlgA9 LYS 7 HG2 0.06 -0.11 0.08 -0.04 1.46 1.45 2rlgA9 LYS 7 HG3 0.06 0.38 -0.03 -0.04 1.46 1.83 2rlgA9 LYS 7 HD2 0.06 -0.06 -0.23 -0.04 1.69 1.43 2rlgA9 LYS 7 HD3 0.05 -0.03 -0.07 -0.04 1.68 1.58 2rlgA9 LYS 7 HE2 0.04 0.17 -0.16 -0.04 2.99 3.00 2rlgA9 LYS 7 HE3 0.04 -0.08 -0.28 -0.04 2.99 2.63 2rlgA9 LYS 8 H 0.08 0.36 -0.47 -0.55 8.42 7.83 2rlgA9 LYS 8 HA 0.04 0.02 0.41 -0.75 4.32 4.03 2rlgA9 LYS 8 HB2 0.02 -0.06 0.15 -0.04 1.87 1.94 2rlgA9 LYS 8 HB3 0.03 0.17 0.37 -0.04 1.79 2.32 2rlgA9 LYS 8 HG2 0.03 -0.03 -0.46 -0.04 1.46 0.97 2rlgA9 LYS 8 HG3 0.02 -0.05 -0.02 -0.04 1.46 1.38 2rlgA9 LYS 8 HD2 0.03 -0.12 0.04 -0.04 1.69 1.60 2rlgA9 LYS 8 HD3 0.06 -0.08 0.02 -0.04 1.68 1.64 2rlgA9 LYS 8 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.91 2rlgA9 LYS 8 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2rlgA9 LYS 9 H 0.09 0.31 -0.27 -0.55 8.42 8.00 2rlgA9 LYS 9 HA 0.04 0.07 0.51 -0.75 4.32 4.19 2rlgA9 LYS 9 HB2 0.04 -0.01 0.09 -0.04 1.87 1.96 2rlgA9 LYS 9 HB3 0.08 -0.01 0.14 -0.04 1.79 1.97 2rlgA9 LYS 9 HG2 0.06 -0.02 0.02 -0.04 1.46 1.48 2rlgA9 LYS 9 HG3 0.03 0.06 -0.48 -0.04 1.46 1.03 2rlgA9 LYS 9 HD2 0.03 -0.02 0.00 -0.04 1.69 1.67 2rlgA9 LYS 9 HD3 0.01 0.00 -0.05 -0.04 1.68 1.61 2rlgA9 LYS 9 HE2 0.01 0.00 -0.02 -0.04 2.99 2.95 2rlgA9 LYS 9 HE3 0.02 -0.04 0.10 -0.04 2.99 3.04 2rlgA9 LEU 10 H 0.08 0.42 -0.22 -0.55 8.37 8.11 2rlgA9 LEU 10 HA 0.01 0.04 0.49 -0.75 4.35 4.14 2rlgA9 LEU 10 HB2 0.01 0.00 0.08 -0.04 1.64 1.69 2rlgA9 LEU 10 HB3 0.06 0.02 0.15 -0.04 1.64 1.84 2rlgA9 LEU 10 HG -0.00 -0.03 0.13 -0.04 1.64 1.69 2rlgA9 LEU 10 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.83 2rlgA9 LEU 10 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2rlgA9 LEU 11 H 0.04 0.31 -0.60 -0.55 8.37 7.57 2rlgA9 LEU 11 HA 0.02 0.04 0.50 -0.75 4.35 4.17 2rlgA9 LEU 11 HB2 0.02 -0.08 0.05 -0.04 1.64 1.60 2rlgA9 LEU 11 HB3 0.04 0.14 0.12 -0.04 1.64 1.90 2rlgA9 LEU 11 HG 0.02 0.16 0.13 -0.04 1.64 1.91 2rlgA9 LEU 11 HD13 0.01 -0.04 -0.29 -0.04 0.93 0.58 2rlgA9 LEU 11 HD23 0.02 -0.04 0.08 -0.04 0.89 0.91 2rlgA9 LYS 12 H 0.02 0.35 -0.18 -0.55 8.42 8.05 2rlgA9 LYS 12 HA 0.01 -0.01 0.33 -0.75 4.32 3.90 2rlgA9 LYS 12 HB2 0.01 -0.03 0.03 -0.04 1.87 1.84 2rlgA9 LYS 12 HB3 0.02 0.12 0.20 -0.04 1.79 2.08 2rlgA9 LYS 12 HG2 0.01 -0.23 -0.46 -0.04 1.46 0.74 2rlgA9 LYS 12 HG3 0.01 0.12 -0.04 -0.04 1.46 1.50 2rlgA9 LYS 12 HD2 0.02 -0.04 0.14 -0.04 1.69 1.76 2rlgA9 LYS 12 HD3 0.01 -0.11 0.11 -0.04 1.68 1.65 2rlgA9 LYS 12 HE2 0.01 0.19 0.10 -0.04 2.99 3.24 2rlgA9 LYS 12 HE3 0.01 -0.08 0.04 -0.04 2.99 2.92 2rlgA9 SER 13 H 0.01 0.36 -0.20 -0.55 8.46 8.08 2rlgA9 SER 13 HA 0.00 0.09 0.11 -0.75 4.49 3.93 2rlgA9 SER 13 HB2 0.00 0.07 0.10 -0.04 3.95 4.08 2rlgA9 SER 13 HB3 -0.00 0.05 -0.12 -0.04 3.93 3.81 2rlgA9 LEU 14 H 0.01 0.33 -0.45 -0.55 8.37 7.71 2rlgA9 LEU 14 HA 0.00 -0.08 0.31 -0.75 4.35 3.83 2rlgA9 LEU 14 HB2 0.01 -0.04 0.14 -0.04 1.64 1.71 2rlgA9 LEU 14 HB3 0.01 -0.03 0.33 -0.04 1.64 1.91 2rlgA9 LEU 14 HG 0.01 0.01 -0.34 -0.04 1.64 1.28 2rlgA9 LEU 14 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.84 2rlgA9 LEU 14 HD23 0.01 -0.06 0.02 -0.04 0.89 0.82 2rlgA9 LYS 15 H 0.01 0.31 -0.42 -0.55 8.42 7.76 2rlgA9 LYS 15 HA 0.00 0.10 0.75 -0.75 4.32 4.42 2rlgA9 LYS 15 HB2 0.01 -0.03 0.06 -0.04 1.87 1.86 2rlgA9 LYS 15 HB3 0.01 -0.11 0.20 -0.04 1.79 1.84 2rlgA9 LYS 15 HG2 0.00 0.04 -0.05 -0.04 1.46 1.42 2rlgA9 LYS 15 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 2rlgA9 LYS 15 HD2 0.00 -0.03 0.00 -0.04 1.69 1.63 2rlgA9 LYS 15 HD3 0.00 -0.11 0.06 -0.04 1.68 1.59 2rlgA9 LYS 15 HE2 0.00 -0.07 -0.02 -0.04 2.99 2.85 2rlgA9 LYS 15 HE3 0.00 0.09 -0.28 -0.04 2.99 2.76 2rlgA9 ARG 16 H 0.00 0.07 0.11 -0.55 8.46 8.10 2rlgA9 ARG 16 HA 0.00 0.21 0.88 -0.75 4.34 4.68 2rlgA9 ARG 16 HB2 0.00 0.02 0.15 -0.04 1.90 2.03 2rlgA9 ARG 16 HB3 0.00 -0.43 0.24 -0.04 1.80 1.58 2rlgA9 ARG 16 HG2 0.00 0.07 0.03 -0.04 1.67 1.73 2rlgA9 ARG 16 HG3 0.00 -0.04 0.03 -0.04 1.67 1.63 2rlgA9 ARG 16 HD2 0.00 0.12 -0.19 -0.04 3.22 3.11 2rlgA9 ARG 16 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 2rlgA9 LEU 17 H 0.00 -0.06 0.15 -0.55 8.37 7.92 2rlgA9 LEU 17 HA 0.00 -0.01 -0.12 -0.75 4.35 3.47 2rlgA9 LEU 17 HB2 0.00 0.02 0.22 -0.04 1.64 1.83 2rlgA9 LEU 17 HB3 0.00 0.20 -0.26 -0.04 1.64 1.54 2rlgA9 LEU 17 HG 0.00 -0.08 -0.41 -0.04 1.64 1.11 2rlgA9 LEU 17 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2rlgA9 LEU 17 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 2rlgA9 GLY 18 H 0.00 0.00 0.05 -0.55 8.43 7.94 2rlgA9 GLY 18 HA2 0.01 0.15 0.35 -0.51 4.01 4.01 2rlgA9 GLY 18 HA3 0.00 0.10 0.16 -0.51 4.01 3.77