============================================================================= 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 -7.462 10.642 -2.655 -99.200 -91.000 PHE 6 1.000 -7.174 6.380 0.318 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlgA4 ALA 1 HA -0.27 -0.15 0.24 -0.75 4.34 3.41 2rlgA4 ALA 1 HB3 -0.12 0.02 0.08 -0.04 1.41 1.35 2rlgA4 LEU 2 H -0.47 -0.09 0.18 -0.55 8.37 7.45 2rlgA4 LEU 2 HA -0.19 0.12 0.47 -0.75 4.35 4.00 2rlgA4 LEU 2 HB2 -0.15 0.33 -0.10 -0.04 1.64 1.67 2rlgA4 LEU 2 HB3 -0.30 -0.02 -0.07 -0.04 1.64 1.22 2rlgA4 LEU 2 HG -0.06 -0.15 0.03 -0.04 1.64 1.42 2rlgA4 LEU 2 HD13 0.02 0.02 0.09 -0.04 0.93 1.02 2rlgA4 LEU 2 HD23 0.30 0.01 -0.04 -0.04 0.89 1.12 2rlgA4 TYR 3 H -0.80 0.18 0.20 -0.55 8.29 7.33 2rlgA4 TYR 3 HA -1.89 0.10 0.40 -0.75 4.56 2.42 2rlgA4 TYR 3 HB2 -0.20 0.02 0.07 -0.04 3.06 2.92 2rlgA4 TYR 3 HB3 -0.15 0.08 0.08 -0.04 2.98 2.95 2rlgA4 TYR 3 HD2 -0.59 -0.02 0.01 -0.04 7.15 6.51 2rlgA4 TYR 3 HE2 0.03 0.04 0.00 -0.04 6.85 6.88 2rlgA4 LYS 4 H -0.18 0.00 -0.49 -0.55 8.42 7.20 2rlgA4 LYS 4 HA -0.01 0.11 0.35 -0.75 4.32 4.02 2rlgA4 LYS 4 HB2 -0.03 0.07 0.03 -0.04 1.87 1.91 2rlgA4 LYS 4 HB3 -0.06 0.01 0.05 -0.04 1.79 1.74 2rlgA4 LYS 4 HG2 -0.06 0.06 -0.10 -0.04 1.46 1.32 2rlgA4 LYS 4 HG3 -0.05 0.08 -0.08 -0.04 1.46 1.37 2rlgA4 LYS 4 HD2 -0.12 0.05 -0.07 -0.04 1.69 1.51 2rlgA4 LYS 4 HD3 -0.19 -0.36 -0.18 -0.04 1.68 0.91 2rlgA4 LYS 4 HE2 -0.12 0.17 -0.62 -0.04 2.99 2.37 2rlgA4 LYS 4 HE3 -0.07 0.04 -0.10 -0.04 2.99 2.82 2rlgA4 LYS 5 H -0.12 0.52 -0.26 -0.55 8.42 8.00 2rlgA4 LYS 5 HA 0.05 0.06 0.43 -0.75 4.32 4.11 2rlgA4 LYS 5 HB2 0.04 -0.02 0.14 -0.04 1.87 2.00 2rlgA4 LYS 5 HB3 0.04 0.34 0.25 -0.04 1.79 2.37 2rlgA4 LYS 5 HG2 0.30 -0.03 -0.43 -0.04 1.46 1.26 2rlgA4 LYS 5 HG3 0.12 -0.01 0.01 -0.04 1.46 1.54 2rlgA4 LYS 5 HD2 0.35 0.02 -0.00 -0.04 1.69 2.02 2rlgA4 LYS 5 HD3 0.25 -0.01 -0.05 -0.04 1.68 1.83 2rlgA4 LYS 5 HE2 0.12 0.01 0.01 -0.04 2.99 3.09 2rlgA4 LYS 5 HE3 0.09 -0.00 0.00 -0.04 2.99 3.04 2rlgA4 PHE 6 H 0.05 0.21 -0.17 -0.55 8.34 7.88 2rlgA4 PHE 6 HA 0.03 0.01 0.37 -0.75 4.62 4.27 2rlgA4 PHE 6 HB2 0.06 0.20 0.15 -0.04 3.15 3.52 2rlgA4 PHE 6 HB3 0.01 -0.01 0.09 -0.04 3.06 3.11 2rlgA4 PHE 6 HD2 -0.02 -0.04 -0.01 -0.04 7.28 7.17 2rlgA4 PHE 6 HE2 0.02 0.03 -0.04 -0.04 7.38 7.34 2rlgA4 PHE 6 HZ 0.16 0.03 -0.06 -0.04 7.32 7.41 2rlgA4 LYS 7 H 0.12 0.36 -0.67 -0.55 8.42 7.68 2rlgA4 LYS 7 HA 0.08 0.04 0.48 -0.75 4.32 4.17 2rlgA4 LYS 7 HB2 0.04 -0.03 0.06 -0.04 1.87 1.91 2rlgA4 LYS 7 HB3 0.05 -0.03 0.10 -0.04 1.79 1.88 2rlgA4 LYS 7 HG2 0.02 -0.12 0.06 -0.04 1.46 1.39 2rlgA4 LYS 7 HG3 0.04 0.33 0.14 -0.04 1.46 1.92 2rlgA4 LYS 7 HD2 0.03 -0.05 -0.16 -0.04 1.69 1.47 2rlgA4 LYS 7 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.56 2rlgA4 LYS 7 HE2 0.03 0.08 -0.23 -0.04 2.99 2.83 2rlgA4 LYS 7 HE3 0.03 -0.08 -0.35 -0.04 2.99 2.54 2rlgA4 LYS 8 H 0.08 0.51 -0.13 -0.55 8.42 8.33 2rlgA4 LYS 8 HA 0.04 0.03 0.44 -0.75 4.32 4.08 2rlgA4 LYS 8 HB2 0.04 -0.04 0.11 -0.04 1.87 1.94 2rlgA4 LYS 8 HB3 0.05 0.00 0.23 -0.04 1.79 2.02 2rlgA4 LYS 8 HG2 0.06 -0.09 0.08 -0.04 1.46 1.47 2rlgA4 LYS 8 HG3 0.09 0.38 0.24 -0.04 1.46 2.14 2rlgA4 LYS 8 HD2 0.05 -0.06 -0.15 -0.04 1.69 1.49 2rlgA4 LYS 8 HD3 0.04 -0.04 -0.44 -0.04 1.68 1.20 2rlgA4 LYS 8 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.92 2rlgA4 LYS 8 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2rlgA4 LYS 9 H 0.08 0.34 -0.20 -0.55 8.42 8.09 2rlgA4 LYS 9 HA 0.03 0.08 0.55 -0.75 4.32 4.22 2rlgA4 LYS 9 HB2 0.06 0.01 0.12 -0.04 1.87 2.02 2rlgA4 LYS 9 HB3 0.01 0.04 -0.03 -0.04 1.79 1.77 2rlgA4 LYS 9 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 2rlgA4 LYS 9 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 2rlgA4 LYS 9 HD2 0.01 -0.01 0.11 -0.04 1.69 1.76 2rlgA4 LYS 9 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 2rlgA4 LYS 9 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.91 2rlgA4 LYS 9 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.94 2rlgA4 LEU 10 H 0.07 0.41 -0.22 -0.55 8.37 8.07 2rlgA4 LEU 10 HA 0.02 0.06 0.53 -0.75 4.35 4.21 2rlgA4 LEU 10 HB2 0.07 0.19 0.10 -0.04 1.64 1.96 2rlgA4 LEU 10 HB3 0.05 -0.01 0.07 -0.04 1.64 1.72 2rlgA4 LEU 10 HG 0.02 -0.01 0.10 -0.04 1.64 1.71 2rlgA4 LEU 10 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.89 2rlgA4 LEU 10 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2rlgA4 LEU 11 H 0.03 0.39 -0.43 -0.55 8.37 7.82 2rlgA4 LEU 11 HA 0.02 0.04 0.53 -0.75 4.35 4.19 2rlgA4 LEU 11 HB2 0.02 -0.08 0.06 -0.04 1.64 1.59 2rlgA4 LEU 11 HB3 0.03 0.28 0.15 -0.04 1.64 2.06 2rlgA4 LEU 11 HG 0.02 0.12 0.09 -0.04 1.64 1.82 2rlgA4 LEU 11 HD13 0.01 -0.04 -0.28 -0.04 0.93 0.58 2rlgA4 LEU 11 HD23 0.02 -0.04 0.05 -0.04 0.89 0.89 2rlgA4 LYS 12 H 0.02 0.35 -0.17 -0.55 8.42 8.07 2rlgA4 LYS 12 HA 0.01 -0.03 0.31 -0.75 4.32 3.85 2rlgA4 LYS 12 HB2 0.01 -0.00 -0.07 -0.04 1.87 1.76 2rlgA4 LYS 12 HB3 0.01 0.10 0.17 -0.04 1.79 2.04 2rlgA4 LYS 12 HG2 0.00 0.03 -0.29 -0.04 1.46 1.16 2rlgA4 LYS 12 HG3 0.00 0.54 0.11 -0.04 1.46 2.08 2rlgA4 LYS 12 HD2 0.01 -0.07 0.14 -0.04 1.69 1.73 2rlgA4 LYS 12 HD3 0.01 0.27 0.21 -0.04 1.68 2.13 2rlgA4 LYS 12 HE2 0.00 0.05 0.07 -0.04 2.99 3.07 2rlgA4 LYS 12 HE3 -0.00 -0.07 0.06 -0.04 2.99 2.94 2rlgA4 SER 13 H 0.01 0.35 -0.21 -0.55 8.46 8.07 2rlgA4 SER 13 HA 0.00 0.14 0.10 -0.75 4.49 3.97 2rlgA4 SER 13 HB2 0.00 0.02 -0.03 -0.04 3.95 3.90 2rlgA4 SER 13 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.87 2rlgA4 LEU 14 H 0.01 0.22 -0.59 -0.55 8.37 7.47 2rlgA4 LEU 14 HA 0.01 -0.08 0.32 -0.75 4.35 3.84 2rlgA4 LEU 14 HB2 0.01 0.02 0.17 -0.04 1.64 1.80 2rlgA4 LEU 14 HB3 0.01 -0.01 0.30 -0.04 1.64 1.91 2rlgA4 LEU 14 HG 0.01 0.02 -0.32 -0.04 1.64 1.31 2rlgA4 LEU 14 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.84 2rlgA4 LEU 14 HD23 0.01 -0.04 0.01 -0.04 0.89 0.83 2rlgA4 LYS 15 H 0.01 0.32 -0.30 -0.55 8.42 7.90 2rlgA4 LYS 15 HA 0.00 0.11 0.76 -0.75 4.32 4.45 2rlgA4 LYS 15 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 2rlgA4 LYS 15 HB3 0.01 -0.18 0.21 -0.04 1.79 1.78 2rlgA4 LYS 15 HG2 0.00 0.03 0.03 -0.04 1.46 1.48 2rlgA4 LYS 15 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 2rlgA4 LYS 15 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.57 2rlgA4 LYS 15 HD3 0.00 -0.06 -0.08 -0.04 1.68 1.51 2rlgA4 LYS 15 HE2 0.00 0.10 -0.53 -0.04 2.99 2.52 2rlgA4 LYS 15 HE3 0.00 0.00 -0.07 -0.04 2.99 2.89 2rlgA4 ARG 16 H 0.00 0.03 0.12 -0.55 8.46 8.06 2rlgA4 ARG 16 HA 0.00 0.20 0.86 -0.75 4.34 4.65 2rlgA4 ARG 16 HB2 0.00 0.04 0.08 -0.04 1.90 1.98 2rlgA4 ARG 16 HB3 0.00 -0.12 0.25 -0.04 1.80 1.90 2rlgA4 ARG 16 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 2rlgA4 ARG 16 HG3 0.00 -0.20 -0.10 -0.04 1.67 1.33 2rlgA4 ARG 16 HD2 0.00 0.14 0.05 -0.04 3.22 3.38 2rlgA4 ARG 16 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.16 2rlgA4 LEU 17 H 0.00 -0.12 0.17 -0.55 8.37 7.88 2rlgA4 LEU 17 HA 0.00 -0.05 -0.29 -0.75 4.35 3.26 2rlgA4 LEU 17 HB2 0.00 0.04 0.20 -0.04 1.64 1.84 2rlgA4 LEU 17 HB3 0.00 0.11 -0.37 -0.04 1.64 1.35 2rlgA4 LEU 17 HG 0.00 -0.07 -0.44 -0.04 1.64 1.09 2rlgA4 LEU 17 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 2rlgA4 LEU 17 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 2rlgA4 GLY 18 H 0.00 -0.01 0.06 -0.55 8.43 7.94 2rlgA4 GLY 18 HA2 0.00 0.15 0.35 -0.51 4.01 4.01 2rlgA4 GLY 18 HA3 0.00 0.11 0.17 -0.51 4.01 3.78