============================================================================= 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 -5.703 9.102 -4.015 -99.200 -91.000 PHE 6 1.000 -6.458 3.810 -0.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlhA3 ALA 1 HA -0.21 0.03 0.15 -0.75 4.34 3.56 2rlhA3 ALA 1 HB3 -0.06 0.02 0.08 -0.04 1.41 1.40 2rlhA3 LEU 2 H -0.73 0.11 0.15 -0.55 8.37 7.36 2rlhA3 LEU 2 HA -0.24 0.06 0.42 -0.75 4.35 3.84 2rlhA3 LEU 2 HB2 -0.09 -0.05 -0.01 -0.04 1.64 1.45 2rlhA3 LEU 2 HB3 -0.09 0.18 0.32 -0.04 1.64 2.00 2rlhA3 LEU 2 HG -0.11 -0.16 -0.54 -0.04 1.64 0.79 2rlhA3 LEU 2 HD13 0.07 0.00 -0.09 -0.04 0.93 0.86 2rlhA3 LEU 2 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 2rlhA3 TYR 3 H -0.47 0.29 0.17 -0.55 8.29 7.73 2rlhA3 TYR 3 HA -2.21 0.09 0.39 -0.75 4.56 2.08 2rlhA3 TYR 3 HB2 -0.34 0.06 0.09 -0.04 3.06 2.83 2rlhA3 TYR 3 HB3 -0.12 0.07 0.14 -0.04 2.98 3.03 2rlhA3 TYR 3 HD2 -0.13 0.02 -0.23 -0.04 7.15 6.77 2rlhA3 TYR 3 HE2 -0.05 0.04 -0.01 -0.04 6.85 6.79 2rlhA3 LYS 4 H -0.72 -0.02 -0.66 -0.55 8.42 6.46 2rlhA3 LYS 4 HA -0.06 0.16 0.53 -0.75 4.32 4.20 2rlhA3 LYS 4 HB2 -0.10 0.06 0.02 -0.04 1.87 1.81 2rlhA3 LYS 4 HB3 -0.15 0.05 0.03 -0.04 1.79 1.68 2rlhA3 LYS 4 HG2 -0.33 -0.12 -0.05 -0.04 1.46 0.92 2rlhA3 LYS 4 HG3 -0.18 0.08 -0.09 -0.04 1.46 1.22 2rlhA3 LYS 4 HD2 -0.30 0.08 -0.01 -0.04 1.69 1.41 2rlhA3 LYS 4 HD3 -0.94 -0.14 0.02 -0.04 1.68 0.58 2rlhA3 LYS 4 HE2 -0.35 -0.12 -0.23 -0.04 2.99 2.24 2rlhA3 LYS 4 HE3 -0.20 0.05 -0.09 -0.04 2.99 2.70 2rlhA3 LYS 5 H -0.31 0.62 -0.06 -0.55 8.42 8.11 2rlhA3 LYS 5 HA -0.06 0.11 0.57 -0.75 4.32 4.17 2rlhA3 LYS 5 HB2 -0.04 0.01 0.10 -0.04 1.87 1.90 2rlhA3 LYS 5 HB3 -0.11 -0.02 0.16 -0.04 1.79 1.78 2rlhA3 LYS 5 HG2 -0.08 -0.10 0.14 -0.04 1.46 1.38 2rlhA3 LYS 5 HG3 0.01 -0.02 -0.06 -0.04 1.46 1.35 2rlhA3 LYS 5 HD2 -0.13 -0.11 0.24 -0.04 1.69 1.65 2rlhA3 LYS 5 HD3 -0.05 -0.05 0.05 -0.04 1.68 1.60 2rlhA3 LYS 5 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 2rlhA3 LYS 5 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.94 2rlhA3 PHE 6 H -0.29 0.33 -0.09 -0.55 8.34 7.74 2rlhA3 PHE 6 HA 0.02 0.10 0.52 -0.75 4.62 4.51 2rlhA3 PHE 6 HB2 0.03 0.03 0.09 -0.04 3.15 3.25 2rlhA3 PHE 6 HB3 0.02 0.00 0.06 -0.04 3.06 3.11 2rlhA3 PHE 6 HD2 0.05 0.00 -0.33 -0.04 7.28 6.96 2rlhA3 PHE 6 HE2 0.08 -0.01 0.00 -0.04 7.38 7.41 2rlhA3 PHE 6 HZ 0.09 -0.01 0.04 -0.04 7.32 7.41 2rlhA3 LYS 7 H -0.04 0.13 -0.69 -0.55 8.42 7.26 2rlhA3 LYS 7 HA 0.27 0.09 0.45 -0.75 4.32 4.37 2rlhA3 LYS 7 HB2 0.02 0.07 0.26 -0.04 1.87 2.18 2rlhA3 LYS 7 HB3 0.06 0.03 -0.02 -0.04 1.79 1.83 2rlhA3 LYS 7 HG2 0.12 -0.02 0.00 -0.04 1.46 1.51 2rlhA3 LYS 7 HG3 0.12 -0.01 0.03 -0.04 1.46 1.56 2rlhA3 LYS 7 HD2 0.53 0.11 0.01 -0.04 1.69 2.30 2rlhA3 LYS 7 HD3 0.28 -0.03 -0.02 -0.04 1.68 1.87 2rlhA3 LYS 7 HE2 0.15 0.01 -0.01 -0.04 2.99 3.09 2rlhA3 LYS 7 HE3 0.21 -0.03 0.01 -0.04 2.99 3.14 2rlhA3 LYS 8 H 0.04 0.30 -0.41 -0.55 8.42 7.79 2rlhA3 LYS 8 HA 0.03 0.06 0.43 -0.75 4.32 4.08 2rlhA3 LYS 8 HB2 0.02 0.35 0.30 -0.04 1.87 2.50 2rlhA3 LYS 8 HB3 0.02 -0.03 0.03 -0.04 1.79 1.76 2rlhA3 LYS 8 HG2 -0.01 -0.02 0.08 -0.04 1.46 1.47 2rlhA3 LYS 8 HG3 0.00 -0.03 0.07 -0.04 1.46 1.46 2rlhA3 LYS 8 HD2 0.00 -0.07 0.11 -0.04 1.69 1.70 2rlhA3 LYS 8 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 2rlhA3 LYS 8 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2rlhA3 LYS 8 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2rlhA3 LYS 9 H 0.08 0.37 -0.20 -0.55 8.42 8.12 2rlhA3 LYS 9 HA 0.04 0.03 0.42 -0.75 4.32 4.06 2rlhA3 LYS 9 HB2 0.08 0.17 0.07 -0.04 1.87 2.16 2rlhA3 LYS 9 HB3 0.04 -0.01 0.10 -0.04 1.79 1.89 2rlhA3 LYS 9 HG2 0.04 -0.01 0.05 -0.04 1.46 1.50 2rlhA3 LYS 9 HG3 0.05 0.01 0.11 -0.04 1.46 1.60 2rlhA3 LYS 9 HD2 0.08 0.00 -0.07 -0.04 1.69 1.67 2rlhA3 LYS 9 HD3 0.13 0.01 0.09 -0.04 1.68 1.88 2rlhA3 LYS 9 HE2 0.04 -0.00 0.01 -0.04 2.99 3.00 2rlhA3 LYS 9 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.97 2rlhA3 LEU 10 H 0.10 0.18 -0.91 -0.55 8.37 7.19 2rlhA3 LEU 10 HA 0.04 0.05 0.52 -0.75 4.35 4.20 2rlhA3 LEU 10 HB2 0.11 0.05 0.09 -0.04 1.64 1.84 2rlhA3 LEU 10 HB3 0.10 0.19 0.16 -0.04 1.64 2.05 2rlhA3 LEU 10 HG 0.03 -0.05 0.07 -0.04 1.64 1.65 2rlhA3 LEU 10 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 2rlhA3 LEU 10 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.84 2rlhA3 LEU 11 H 0.05 0.48 -0.48 -0.55 8.37 7.87 2rlhA3 LEU 11 HA 0.03 0.08 0.56 -0.75 4.35 4.27 2rlhA3 LEU 11 HB2 0.02 0.08 0.23 -0.04 1.64 1.93 2rlhA3 LEU 11 HB3 0.02 -0.06 0.09 -0.04 1.64 1.65 2rlhA3 LEU 11 HG 0.04 0.14 0.36 -0.04 1.64 2.13 2rlhA3 LEU 11 HD13 0.02 -0.03 0.06 -0.04 0.93 0.94 2rlhA3 LEU 11 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 2rlhA3 LYS 12 H 0.03 0.36 -0.02 -0.55 8.42 8.23 2rlhA3 LYS 12 HA 0.01 0.06 0.44 -0.75 4.32 4.08 2rlhA3 LYS 12 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 2rlhA3 LYS 12 HB3 0.02 0.05 0.17 -0.04 1.79 1.99 2rlhA3 LYS 12 HG2 0.01 -0.08 -0.28 -0.04 1.46 1.08 2rlhA3 LYS 12 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.42 2rlhA3 LYS 12 HD2 0.02 -0.06 0.09 -0.04 1.69 1.70 2rlhA3 LYS 12 HD3 0.02 0.11 0.00 -0.04 1.68 1.77 2rlhA3 LYS 12 HE2 0.01 0.08 -0.09 -0.04 2.99 2.95 2rlhA3 LYS 12 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 2rlhA3 SER 13 H 0.02 0.26 -0.56 -0.55 8.46 7.63 2rlhA3 SER 13 HA 0.01 -0.18 0.48 -0.75 4.49 4.04 2rlhA3 SER 13 HB2 0.01 0.01 -0.20 -0.04 3.95 3.74 2rlhA3 SER 13 HB3 0.02 0.14 0.06 -0.04 3.93 4.11 2rlhA3 LEU 14 H 0.02 0.22 -0.55 -0.55 8.37 7.52 2rlhA3 LEU 14 HA 0.01 0.04 0.46 -0.75 4.35 4.10 2rlhA3 LEU 14 HB2 0.02 -0.07 0.14 -0.04 1.64 1.68 2rlhA3 LEU 14 HB3 0.02 0.09 0.37 -0.04 1.64 2.08 2rlhA3 LEU 14 HG 0.01 -0.00 -0.34 -0.04 1.64 1.26 2rlhA3 LEU 14 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 2rlhA3 LEU 14 HD23 0.01 -0.06 0.04 -0.04 0.89 0.84 2rlhA3 LYS 15 H 0.01 0.24 -0.42 -0.55 8.42 7.70 2rlhA3 LYS 15 HA 0.01 0.10 0.56 -0.75 4.32 4.23 2rlhA3 LYS 15 HB2 0.01 0.01 0.09 -0.04 1.87 1.94 2rlhA3 LYS 15 HB3 0.01 0.03 0.22 -0.04 1.79 2.00 2rlhA3 LYS 15 HG2 0.01 0.01 -0.03 -0.04 1.46 1.40 2rlhA3 LYS 15 HG3 0.01 -0.04 0.00 -0.04 1.46 1.39 2rlhA3 LYS 15 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.62 2rlhA3 LYS 15 HD3 0.01 0.03 -0.45 -0.04 1.68 1.22 2rlhA3 LYS 15 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 2rlhA3 LYS 15 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2rlhA3 ARG 16 H 0.01 0.34 0.11 -0.55 8.46 8.37 2rlhA3 ARG 16 HA 0.00 0.18 0.67 -0.75 4.34 4.44 2rlhA3 ARG 16 HB2 0.00 -0.01 0.08 -0.04 1.90 1.93 2rlhA3 ARG 16 HB3 0.01 0.00 0.08 -0.04 1.80 1.85 2rlhA3 ARG 16 HG2 0.00 -0.01 0.04 -0.04 1.67 1.66 2rlhA3 ARG 16 HG3 0.00 -0.05 0.00 -0.04 1.67 1.59 2rlhA3 ARG 16 HD2 0.00 -0.02 0.09 -0.04 3.22 3.25 2rlhA3 ARG 16 HD3 0.00 0.10 0.22 -0.04 3.22 3.50 2rlhA3 LEU 17 H 0.01 0.22 -0.48 -0.55 8.37 7.57 2rlhA3 LEU 17 HA 0.00 0.23 0.33 -0.75 4.35 4.16 2rlhA3 LEU 17 HB2 0.00 -0.07 0.12 -0.04 1.64 1.66 2rlhA3 LEU 17 HB3 0.00 -0.01 -0.41 -0.04 1.64 1.19 2rlhA3 LEU 17 HG 0.00 0.01 0.02 -0.04 1.64 1.64 2rlhA3 LEU 17 HD13 -0.00 -0.04 0.08 -0.04 0.93 0.93 2rlhA3 LEU 17 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 2rlhA3 GLY 18 H 0.01 0.05 -0.19 -0.55 8.43 7.75 2rlhA3 GLY 18 HA2 0.01 -0.02 0.09 -0.51 4.01 3.58 2rlhA3 GLY 18 HA3 0.00 0.23 0.60 -0.51 4.01 4.33