============================================================================= 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 -9.062 6.383 -2.128 -99.200 -91.000 PHE 6 1.000 -6.452 3.514 -0.159 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlhA8 ALA 1 HA -0.20 -0.09 0.21 -0.75 4.34 3.52 2rlhA8 ALA 1 HB3 -0.07 -0.01 0.03 -0.04 1.41 1.31 2rlhA8 LEU 2 H -0.20 -0.05 0.17 -0.55 8.37 7.73 2rlhA8 LEU 2 HA -0.10 0.11 0.46 -0.75 4.35 4.06 2rlhA8 LEU 2 HB2 -0.18 -0.06 0.00 -0.04 1.64 1.36 2rlhA8 LEU 2 HB3 -0.12 0.22 0.26 -0.04 1.64 1.96 2rlhA8 LEU 2 HG -0.40 -0.22 -0.26 -0.04 1.64 0.71 2rlhA8 LEU 2 HD13 -0.19 0.01 -0.08 -0.04 0.93 0.62 2rlhA8 LEU 2 HD23 -0.15 0.05 -0.17 -0.04 0.89 0.58 2rlhA8 TYR 3 H -0.35 0.19 0.19 -0.55 8.29 7.76 2rlhA8 TYR 3 HA -2.06 0.10 0.37 -0.75 4.56 2.22 2rlhA8 TYR 3 HB2 -0.09 -0.01 0.10 -0.04 3.06 3.02 2rlhA8 TYR 3 HB3 0.21 0.08 0.08 -0.04 2.98 3.30 2rlhA8 TYR 3 HD2 -0.68 -0.03 0.00 -0.04 7.15 6.40 2rlhA8 TYR 3 HE2 -0.04 0.04 -0.00 -0.04 6.85 6.80 2rlhA8 LYS 4 H -0.01 -0.04 -0.90 -0.55 8.42 6.92 2rlhA8 LYS 4 HA 0.14 0.19 0.67 -0.75 4.32 4.57 2rlhA8 LYS 4 HB2 0.05 0.08 0.05 -0.04 1.87 2.01 2rlhA8 LYS 4 HB3 0.05 0.00 0.01 -0.04 1.79 1.81 2rlhA8 LYS 4 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.34 2rlhA8 LYS 4 HG3 0.02 0.08 -0.09 -0.04 1.46 1.42 2rlhA8 LYS 4 HD2 -0.01 0.09 -0.04 -0.04 1.69 1.69 2rlhA8 LYS 4 HD3 -0.02 -0.16 -0.04 -0.04 1.68 1.42 2rlhA8 LYS 4 HE2 -0.07 -0.13 -0.42 -0.04 2.99 2.32 2rlhA8 LYS 4 HE3 -0.03 0.03 -0.10 -0.04 2.99 2.85 2rlhA8 LYS 5 H 0.02 0.59 0.09 -0.55 8.42 8.57 2rlhA8 LYS 5 HA 0.07 0.15 0.63 -0.75 4.32 4.41 2rlhA8 LYS 5 HB2 0.04 0.02 0.10 -0.04 1.87 2.00 2rlhA8 LYS 5 HB3 0.02 0.00 0.14 -0.04 1.79 1.91 2rlhA8 LYS 5 HG2 0.02 -0.06 0.19 -0.04 1.46 1.57 2rlhA8 LYS 5 HG3 0.05 -0.00 -0.05 -0.04 1.46 1.42 2rlhA8 LYS 5 HD2 -0.05 -0.09 0.23 -0.04 1.69 1.75 2rlhA8 LYS 5 HD3 -0.05 -0.02 0.10 -0.04 1.68 1.67 2rlhA8 LYS 5 HE2 -0.01 0.03 0.05 -0.04 2.99 3.02 2rlhA8 LYS 5 HE3 0.01 -0.01 0.04 -0.04 2.99 2.98 2rlhA8 PHE 6 H 0.20 0.31 -0.05 -0.55 8.34 8.25 2rlhA8 PHE 6 HA 0.02 0.14 0.60 -0.75 4.62 4.62 2rlhA8 PHE 6 HB2 0.01 0.05 0.08 -0.04 3.15 3.25 2rlhA8 PHE 6 HB3 0.05 0.01 0.04 -0.04 3.06 3.12 2rlhA8 PHE 6 HD2 0.02 0.04 -0.05 -0.04 7.28 7.25 2rlhA8 PHE 6 HE2 -0.18 0.07 0.05 -0.04 7.38 7.28 2rlhA8 PHE 6 HZ -1.38 0.02 0.01 -0.04 7.32 5.93 2rlhA8 LYS 7 H 0.47 0.11 -0.61 -0.55 8.42 7.83 2rlhA8 LYS 7 HA -0.04 0.10 0.49 -0.75 4.32 4.12 2rlhA8 LYS 7 HB2 0.26 0.25 0.35 -0.04 1.87 2.70 2rlhA8 LYS 7 HB3 0.10 0.00 -0.03 -0.04 1.79 1.82 2rlhA8 LYS 7 HG2 0.15 -0.03 0.02 -0.04 1.46 1.55 2rlhA8 LYS 7 HG3 0.03 -0.02 0.03 -0.04 1.46 1.47 2rlhA8 LYS 7 HD2 0.07 -0.05 -0.04 -0.04 1.69 1.63 2rlhA8 LYS 7 HD3 0.17 -0.04 0.02 -0.04 1.68 1.78 2rlhA8 LYS 7 HE2 -0.10 0.01 0.00 -0.04 2.99 2.87 2rlhA8 LYS 7 HE3 -0.23 -0.02 0.02 -0.04 2.99 2.72 2rlhA8 LYS 8 H 0.13 0.19 -0.50 -0.55 8.42 7.68 2rlhA8 LYS 8 HA 0.04 0.07 0.40 -0.75 4.32 4.07 2rlhA8 LYS 8 HB2 0.07 0.23 0.26 -0.04 1.87 2.39 2rlhA8 LYS 8 HB3 0.04 -0.01 0.04 -0.04 1.79 1.82 2rlhA8 LYS 8 HG2 0.04 -0.02 0.09 -0.04 1.46 1.53 2rlhA8 LYS 8 HG3 0.03 -0.04 0.07 -0.04 1.46 1.49 2rlhA8 LYS 8 HD2 0.04 -0.05 0.03 -0.04 1.69 1.66 2rlhA8 LYS 8 HD3 0.07 0.03 0.13 -0.04 1.68 1.87 2rlhA8 LYS 8 HE2 0.04 -0.04 -0.05 -0.04 2.99 2.91 2rlhA8 LYS 8 HE3 0.03 -0.05 0.01 -0.04 2.99 2.94 2rlhA8 LYS 9 H 0.06 0.35 -0.20 -0.55 8.42 8.08 2rlhA8 LYS 9 HA 0.01 0.04 0.43 -0.75 4.32 4.05 2rlhA8 LYS 9 HB2 0.01 -0.00 0.12 -0.04 1.87 1.96 2rlhA8 LYS 9 HB3 0.05 0.04 0.15 -0.04 1.79 1.98 2rlhA8 LYS 9 HG2 -0.03 0.23 -0.11 -0.04 1.46 1.51 2rlhA8 LYS 9 HG3 -0.01 -0.04 -0.10 -0.04 1.46 1.27 2rlhA8 LYS 9 HD2 0.10 -0.01 0.09 -0.04 1.69 1.83 2rlhA8 LYS 9 HD3 0.09 0.03 0.18 -0.04 1.68 1.94 2rlhA8 LYS 9 HE2 0.04 -0.00 0.01 -0.04 2.99 2.99 2rlhA8 LYS 9 HE3 0.10 -0.04 0.01 -0.04 2.99 3.02 2rlhA8 LEU 10 H -0.02 0.17 -0.94 -0.55 8.37 7.04 2rlhA8 LEU 10 HA -0.06 0.03 0.52 -0.75 4.35 4.09 2rlhA8 LEU 10 HB2 -0.18 0.08 0.14 -0.04 1.64 1.65 2rlhA8 LEU 10 HB3 -0.08 0.19 0.14 -0.04 1.64 1.85 2rlhA8 LEU 10 HG -0.10 -0.05 0.08 -0.04 1.64 1.53 2rlhA8 LEU 10 HD13 -0.21 -0.00 -0.00 -0.04 0.93 0.67 2rlhA8 LEU 10 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 2rlhA8 LEU 11 H -0.00 0.49 -0.49 -0.55 8.37 7.82 2rlhA8 LEU 11 HA -0.01 0.07 0.54 -0.75 4.35 4.20 2rlhA8 LEU 11 HB2 0.01 0.07 0.21 -0.04 1.64 1.89 2rlhA8 LEU 11 HB3 0.00 -0.06 0.08 -0.04 1.64 1.62 2rlhA8 LEU 11 HG 0.02 0.11 0.35 -0.04 1.64 2.08 2rlhA8 LEU 11 HD13 0.02 -0.03 0.05 -0.04 0.93 0.94 2rlhA8 LEU 11 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 2rlhA8 LYS 12 H -0.00 0.34 -0.04 -0.55 8.42 8.16 2rlhA8 LYS 12 HA -0.00 0.05 0.39 -0.75 4.32 4.00 2rlhA8 LYS 12 HB2 0.00 -0.01 0.12 -0.04 1.87 1.93 2rlhA8 LYS 12 HB3 -0.00 0.12 0.20 -0.04 1.79 2.07 2rlhA8 LYS 12 HG2 -0.01 -0.07 -0.08 -0.04 1.46 1.26 2rlhA8 LYS 12 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.41 2rlhA8 LYS 12 HD2 -0.01 0.24 0.06 -0.04 1.69 1.94 2rlhA8 LYS 12 HD3 -0.01 -0.09 -0.50 -0.04 1.68 1.03 2rlhA8 LYS 12 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.88 2rlhA8 LYS 12 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.90 2rlhA8 SER 13 H -0.02 0.28 -0.49 -0.55 8.46 7.68 2rlhA8 SER 13 HA -0.02 -0.14 0.51 -0.75 4.49 4.09 2rlhA8 SER 13 HB2 -0.04 -0.07 0.05 -0.04 3.95 3.86 2rlhA8 SER 13 HB3 -0.04 0.10 0.12 -0.04 3.93 4.08 2rlhA8 LEU 14 H -0.02 0.36 -0.35 -0.55 8.37 7.81 2rlhA8 LEU 14 HA -0.02 0.01 0.32 -0.75 4.35 3.90 2rlhA8 LEU 14 HB2 -0.02 -0.08 0.09 -0.04 1.64 1.60 2rlhA8 LEU 14 HB3 -0.02 0.07 0.33 -0.04 1.64 1.98 2rlhA8 LEU 14 HG -0.01 0.02 -0.33 -0.04 1.64 1.28 2rlhA8 LEU 14 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 2rlhA8 LEU 14 HD23 -0.01 -0.04 -0.01 -0.04 0.89 0.80 2rlhA8 LYS 15 H -0.01 0.61 -0.21 -0.55 8.42 8.26 2rlhA8 LYS 15 HA -0.01 -0.02 0.34 -0.75 4.32 3.87 2rlhA8 LYS 15 HB2 -0.00 -0.04 0.09 -0.04 1.87 1.88 2rlhA8 LYS 15 HB3 -0.01 0.13 0.20 -0.04 1.79 2.08 2rlhA8 LYS 15 HG2 -0.00 -0.00 -0.02 -0.04 1.46 1.39 2rlhA8 LYS 15 HG3 -0.00 -0.07 0.00 -0.04 1.46 1.35 2rlhA8 LYS 15 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 2rlhA8 LYS 15 HD3 -0.00 0.09 -0.55 -0.04 1.68 1.18 2rlhA8 LYS 15 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2rlhA8 LYS 15 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.88 2rlhA8 ARG 16 H -0.01 0.25 -0.11 -0.55 8.46 8.04 2rlhA8 ARG 16 HA -0.01 0.13 0.73 -0.75 4.34 4.44 2rlhA8 ARG 16 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.92 2rlhA8 ARG 16 HB3 -0.01 -0.19 0.16 -0.04 1.80 1.72 2rlhA8 ARG 16 HG2 -0.01 0.05 -0.11 -0.04 1.67 1.56 2rlhA8 ARG 16 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 2rlhA8 ARG 16 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.13 2rlhA8 ARG 16 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 2rlhA8 LEU 17 H -0.01 -0.17 0.18 -0.55 8.37 7.82 2rlhA8 LEU 17 HA -0.02 0.15 0.28 -0.75 4.35 4.01 2rlhA8 LEU 17 HB2 -0.01 -0.10 0.24 -0.04 1.64 1.73 2rlhA8 LEU 17 HB3 -0.01 0.27 0.45 -0.04 1.64 2.31 2rlhA8 LEU 17 HG -0.01 -0.12 -0.75 -0.04 1.64 0.72 2rlhA8 LEU 17 HD13 -0.01 -0.04 -0.17 -0.04 0.93 0.67 2rlhA8 LEU 17 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 2rlhA8 GLY 18 H -0.02 0.20 0.29 -0.55 8.43 8.36 2rlhA8 GLY 18 HA2 -0.02 -0.01 0.24 -0.51 4.01 3.70 2rlhA8 GLY 18 HA3 -0.02 0.20 0.49 -0.51 4.01 4.17