============================================================================= 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 -7.107 11.061 -2.360 -99.200 -91.000 PHE 6 1.000 -7.072 6.611 0.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlgA1 ALA 1 HA -0.38 -0.12 0.23 -0.75 4.34 3.32 2rlgA1 ALA 1 HB3 -0.15 -0.01 0.03 -0.04 1.41 1.24 2rlgA1 LEU 2 H -0.47 -0.09 0.17 -0.55 8.37 7.44 2rlgA1 LEU 2 HA -0.19 0.11 0.41 -0.75 4.35 3.91 2rlgA1 LEU 2 HB2 -0.18 -0.05 -0.00 -0.04 1.64 1.37 2rlgA1 LEU 2 HB3 -0.11 0.21 0.29 -0.04 1.64 1.99 2rlgA1 LEU 2 HG -0.58 -0.24 -0.39 -0.04 1.64 0.39 2rlgA1 LEU 2 HD13 0.16 0.00 -0.08 -0.04 0.93 0.96 2rlgA1 LEU 2 HD23 -0.10 0.05 -0.11 -0.04 0.89 0.69 2rlgA1 TYR 3 H -0.87 0.18 0.19 -0.55 8.29 7.25 2rlgA1 TYR 3 HA -1.94 0.11 0.43 -0.75 4.56 2.40 2rlgA1 TYR 3 HB2 -0.20 0.03 0.07 -0.04 3.06 2.93 2rlgA1 TYR 3 HB3 -0.16 0.08 0.10 -0.04 2.98 2.96 2rlgA1 TYR 3 HD2 -0.61 -0.01 0.01 -0.04 7.15 6.49 2rlgA1 TYR 3 HE2 0.02 0.05 -0.00 -0.04 6.85 6.87 2rlgA1 LYS 4 H -0.19 0.00 -0.42 -0.55 8.42 7.26 2rlgA1 LYS 4 HA -0.01 0.10 0.35 -0.75 4.32 4.00 2rlgA1 LYS 4 HB2 -0.03 0.08 0.03 -0.04 1.87 1.91 2rlgA1 LYS 4 HB3 -0.06 0.01 0.06 -0.04 1.79 1.76 2rlgA1 LYS 4 HG2 -0.09 -0.03 -0.08 -0.04 1.46 1.22 2rlgA1 LYS 4 HG3 -0.05 0.09 -0.08 -0.04 1.46 1.37 2rlgA1 LYS 4 HD2 -0.10 0.09 -0.03 -0.04 1.69 1.61 2rlgA1 LYS 4 HD3 -0.18 -0.32 -0.03 -0.04 1.68 1.10 2rlgA1 LYS 4 HE2 -0.15 0.02 -0.57 -0.04 2.99 2.25 2rlgA1 LYS 4 HE3 -0.08 0.05 -0.11 -0.04 2.99 2.82 2rlgA1 LYS 5 H -0.13 0.52 -0.36 -0.55 8.42 7.90 2rlgA1 LYS 5 HA 0.05 0.07 0.46 -0.75 4.32 4.15 2rlgA1 LYS 5 HB2 0.05 -0.02 0.12 -0.04 1.87 1.98 2rlgA1 LYS 5 HB3 0.02 0.42 0.27 -0.04 1.79 2.45 2rlgA1 LYS 5 HG2 0.36 -0.01 -0.48 -0.04 1.46 1.28 2rlgA1 LYS 5 HG3 0.14 -0.01 -0.02 -0.04 1.46 1.52 2rlgA1 LYS 5 HD2 0.26 0.03 0.02 -0.04 1.69 1.95 2rlgA1 LYS 5 HD3 0.37 -0.01 -0.05 -0.04 1.68 1.95 2rlgA1 LYS 5 HE2 0.12 0.01 -0.01 -0.04 2.99 3.07 2rlgA1 LYS 5 HE3 0.10 -0.01 -0.01 -0.04 2.99 3.03 2rlgA1 PHE 6 H 0.07 0.19 -0.10 -0.55 8.34 7.95 2rlgA1 PHE 6 HA 0.03 0.02 0.38 -0.75 4.62 4.29 2rlgA1 PHE 6 HB2 0.07 0.18 0.20 -0.04 3.15 3.55 2rlgA1 PHE 6 HB3 0.02 -0.00 0.07 -0.04 3.06 3.10 2rlgA1 PHE 6 HD2 -0.01 -0.03 -0.00 -0.04 7.28 7.19 2rlgA1 PHE 6 HE2 0.02 0.03 -0.04 -0.04 7.38 7.34 2rlgA1 PHE 6 HZ 0.16 0.04 -0.07 -0.04 7.32 7.41 2rlgA1 LYS 7 H 0.14 0.47 -0.37 -0.55 8.42 8.09 2rlgA1 LYS 7 HA 0.08 0.04 0.42 -0.75 4.32 4.11 2rlgA1 LYS 7 HB2 0.05 -0.01 0.05 -0.04 1.87 1.91 2rlgA1 LYS 7 HB3 0.06 -0.02 0.07 -0.04 1.79 1.86 2rlgA1 LYS 7 HG2 0.03 -0.11 0.07 -0.04 1.46 1.40 2rlgA1 LYS 7 HG3 0.04 0.35 0.11 -0.04 1.46 1.92 2rlgA1 LYS 7 HD2 0.03 -0.05 -0.15 -0.04 1.69 1.48 2rlgA1 LYS 7 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.57 2rlgA1 LYS 7 HE2 0.03 0.09 -0.18 -0.04 2.99 2.88 2rlgA1 LYS 7 HE3 0.03 -0.09 -0.42 -0.04 2.99 2.47 2rlgA1 LYS 8 H 0.08 0.42 -0.31 -0.55 8.42 8.06 2rlgA1 LYS 8 HA 0.04 0.02 0.45 -0.75 4.32 4.07 2rlgA1 LYS 8 HB2 0.04 -0.05 0.14 -0.04 1.87 1.95 2rlgA1 LYS 8 HB3 0.06 0.13 0.32 -0.04 1.79 2.27 2rlgA1 LYS 8 HG2 0.05 0.02 -0.42 -0.04 1.46 1.06 2rlgA1 LYS 8 HG3 0.04 -0.04 -0.02 -0.04 1.46 1.40 2rlgA1 LYS 8 HD2 0.08 -0.09 0.14 -0.04 1.69 1.78 2rlgA1 LYS 8 HD3 0.10 -0.04 0.04 -0.04 1.68 1.74 2rlgA1 LYS 8 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 2rlgA1 LYS 8 HE3 0.05 -0.02 0.00 -0.04 2.99 2.98 2rlgA1 LYS 9 H 0.08 0.40 -0.12 -0.55 8.42 8.23 2rlgA1 LYS 9 HA 0.03 0.08 0.55 -0.75 4.32 4.22 2rlgA1 LYS 9 HB2 0.03 -0.01 0.09 -0.04 1.87 1.93 2rlgA1 LYS 9 HB3 0.06 0.05 0.14 -0.04 1.79 1.99 2rlgA1 LYS 9 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.35 2rlgA1 LYS 9 HG3 0.00 0.02 -0.37 -0.04 1.46 1.07 2rlgA1 LYS 9 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.66 2rlgA1 LYS 9 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.62 2rlgA1 LYS 9 HE2 -0.00 0.01 0.07 -0.04 2.99 3.02 2rlgA1 LYS 9 HE3 0.01 -0.05 0.24 -0.04 2.99 3.15 2rlgA1 LEU 10 H 0.06 0.41 -0.25 -0.55 8.37 8.05 2rlgA1 LEU 10 HA 0.02 0.06 0.55 -0.75 4.35 4.23 2rlgA1 LEU 10 HB2 0.07 0.16 0.05 -0.04 1.64 1.87 2rlgA1 LEU 10 HB3 0.05 -0.01 0.06 -0.04 1.64 1.71 2rlgA1 LEU 10 HG 0.02 -0.03 0.12 -0.04 1.64 1.71 2rlgA1 LEU 10 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.88 2rlgA1 LEU 10 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 2rlgA1 LEU 11 H 0.03 0.41 -0.41 -0.55 8.37 7.86 2rlgA1 LEU 11 HA 0.02 0.04 0.52 -0.75 4.35 4.18 2rlgA1 LEU 11 HB2 0.02 -0.08 0.07 -0.04 1.64 1.60 2rlgA1 LEU 11 HB3 0.03 0.23 0.15 -0.04 1.64 2.00 2rlgA1 LEU 11 HG 0.02 0.14 0.14 -0.04 1.64 1.90 2rlgA1 LEU 11 HD13 0.01 -0.04 -0.26 -0.04 0.93 0.61 2rlgA1 LEU 11 HD23 0.02 -0.04 0.07 -0.04 0.89 0.90 2rlgA1 LYS 12 H 0.02 0.33 -0.20 -0.55 8.42 8.01 2rlgA1 LYS 12 HA 0.01 -0.01 0.32 -0.75 4.32 3.88 2rlgA1 LYS 12 HB2 0.01 -0.00 0.04 -0.04 1.87 1.88 2rlgA1 LYS 12 HB3 0.01 0.11 0.17 -0.04 1.79 2.04 2rlgA1 LYS 12 HG2 0.01 -0.30 -0.57 -0.04 1.46 0.56 2rlgA1 LYS 12 HG3 0.01 0.07 -0.20 -0.04 1.46 1.30 2rlgA1 LYS 12 HD2 0.00 -0.05 0.06 -0.04 1.69 1.66 2rlgA1 LYS 12 HD3 0.01 0.15 0.14 -0.04 1.68 1.93 2rlgA1 LYS 12 HE2 0.00 -0.07 -0.08 -0.04 2.99 2.80 2rlgA1 LYS 12 HE3 0.00 0.25 0.12 -0.04 2.99 3.32 2rlgA1 SER 13 H 0.01 0.36 -0.22 -0.55 8.46 8.07 2rlgA1 SER 13 HA 0.00 0.07 0.13 -0.75 4.49 3.93 2rlgA1 SER 13 HB2 0.00 0.03 -0.04 -0.04 3.95 3.90 2rlgA1 SER 13 HB3 -0.00 -0.01 0.00 -0.04 3.93 3.88 2rlgA1 LEU 14 H 0.01 0.41 -0.36 -0.55 8.37 7.88 2rlgA1 LEU 14 HA 0.01 -0.08 0.31 -0.75 4.35 3.83 2rlgA1 LEU 14 HB2 0.01 -0.04 0.14 -0.04 1.64 1.72 2rlgA1 LEU 14 HB3 0.01 -0.01 0.29 -0.04 1.64 1.89 2rlgA1 LEU 14 HG 0.01 0.01 -0.28 -0.04 1.64 1.33 2rlgA1 LEU 14 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.84 2rlgA1 LEU 14 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 2rlgA1 LYS 15 H 0.01 0.34 -0.41 -0.55 8.42 7.80 2rlgA1 LYS 15 HA 0.00 0.10 0.76 -0.75 4.32 4.43 2rlgA1 LYS 15 HB2 0.01 -0.04 0.06 -0.04 1.87 1.85 2rlgA1 LYS 15 HB3 0.01 -0.01 0.19 -0.04 1.79 1.94 2rlgA1 LYS 15 HG2 0.00 -0.10 0.02 -0.04 1.46 1.34 2rlgA1 LYS 15 HG3 0.00 0.06 -0.18 -0.04 1.46 1.30 2rlgA1 LYS 15 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2rlgA1 LYS 15 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 2rlgA1 LYS 15 HE2 0.00 0.04 -0.01 -0.04 2.99 2.99 2rlgA1 LYS 15 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 2rlgA1 ARG 16 H 0.00 0.07 0.12 -0.55 8.46 8.11 2rlgA1 ARG 16 HA 0.00 0.20 0.87 -0.75 4.34 4.65 2rlgA1 ARG 16 HB2 0.00 0.01 0.17 -0.04 1.90 2.04 2rlgA1 ARG 16 HB3 0.00 -0.40 0.23 -0.04 1.80 1.59 2rlgA1 ARG 16 HG2 0.00 0.07 0.02 -0.04 1.67 1.72 2rlgA1 ARG 16 HG3 0.00 -0.04 0.03 -0.04 1.67 1.63 2rlgA1 ARG 16 HD2 0.00 0.12 -0.11 -0.04 3.22 3.19 2rlgA1 ARG 16 HD3 0.00 0.02 -0.00 -0.04 3.22 3.19 2rlgA1 LEU 17 H 0.00 -0.08 0.16 -0.55 8.37 7.90 2rlgA1 LEU 17 HA 0.00 -0.01 -0.13 -0.75 4.35 3.46 2rlgA1 LEU 17 HB2 -0.00 -0.07 0.11 -0.04 1.64 1.64 2rlgA1 LEU 17 HB3 0.00 0.47 0.55 -0.04 1.64 2.62 2rlgA1 LEU 17 HG 0.00 -0.18 -0.39 -0.04 1.64 1.03 2rlgA1 LEU 17 HD13 0.00 -0.03 -0.29 -0.04 0.93 0.57 2rlgA1 LEU 17 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82 2rlgA1 GLY 18 H 0.00 -0.02 0.05 -0.55 8.43 7.92 2rlgA1 GLY 18 HA2 0.00 0.20 0.49 -0.51 4.01 4.19 2rlgA1 GLY 18 HA3 0.00 0.09 0.14 -0.51 4.01 3.73