============================================================================= 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 -8.300 6.866 -3.266 -99.200 -91.000 PHE 6 1.000 -6.363 3.028 -0.531 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlhA10 ALA 1 HA 0.09 -0.05 0.20 -0.75 4.34 3.82 2rlhA10 ALA 1 HB3 0.04 -0.01 0.02 -0.04 1.41 1.42 2rlhA10 LEU 2 H 0.07 -0.04 0.14 -0.55 8.37 7.99 2rlhA10 LEU 2 HA 0.01 0.18 0.64 -0.75 4.35 4.43 2rlhA10 LEU 2 HB2 -0.05 -0.00 -0.03 -0.04 1.64 1.52 2rlhA10 LEU 2 HB3 -0.01 0.12 0.12 -0.04 1.64 1.83 2rlhA10 LEU 2 HG -0.11 -0.16 -0.19 -0.04 1.64 1.14 2rlhA10 LEU 2 HD13 -0.25 0.02 -0.04 -0.04 0.93 0.62 2rlhA10 LEU 2 HD23 -0.01 0.06 -0.19 -0.04 0.89 0.71 2rlhA10 TYR 3 H -0.24 0.22 0.19 -0.55 8.29 7.91 2rlhA10 TYR 3 HA -2.32 0.11 0.38 -0.75 4.56 1.97 2rlhA10 TYR 3 HB2 -0.25 0.05 0.01 -0.04 3.06 2.83 2rlhA10 TYR 3 HB3 -0.54 0.09 0.13 -0.04 2.98 2.61 2rlhA10 TYR 3 HD2 0.13 -0.04 0.08 -0.04 7.15 7.28 2rlhA10 TYR 3 HE2 0.12 0.05 0.01 -0.04 6.85 7.00 2rlhA10 LYS 4 H -0.06 -0.06 -0.68 -0.55 8.42 7.07 2rlhA10 LYS 4 HA -0.09 0.20 0.62 -0.75 4.32 4.29 2rlhA10 LYS 4 HB2 -0.02 0.04 -0.03 -0.04 1.87 1.83 2rlhA10 LYS 4 HB3 -0.03 0.09 0.03 -0.04 1.79 1.83 2rlhA10 LYS 4 HG2 0.02 -0.06 -0.00 -0.04 1.46 1.37 2rlhA10 LYS 4 HG3 -0.00 0.11 -0.01 -0.04 1.46 1.52 2rlhA10 LYS 4 HD2 -0.00 0.12 -0.04 -0.04 1.69 1.72 2rlhA10 LYS 4 HD3 -0.03 0.04 -0.25 -0.04 1.68 1.40 2rlhA10 LYS 4 HE2 0.15 -0.32 0.00 -0.04 2.99 2.78 2rlhA10 LYS 4 HE3 0.12 -0.08 0.07 -0.04 2.99 3.05 2rlhA10 LYS 5 H -0.04 0.16 -0.03 -0.55 8.42 7.96 2rlhA10 LYS 5 HA -0.01 0.17 0.64 -0.75 4.32 4.37 2rlhA10 LYS 5 HB2 0.03 0.04 0.05 -0.04 1.87 1.94 2rlhA10 LYS 5 HB3 0.01 0.03 0.07 -0.04 1.79 1.85 2rlhA10 LYS 5 HG2 0.05 0.12 0.23 -0.04 1.46 1.82 2rlhA10 LYS 5 HG3 0.05 0.04 0.02 -0.04 1.46 1.52 2rlhA10 LYS 5 HD2 0.01 0.01 -0.01 -0.04 1.69 1.67 2rlhA10 LYS 5 HD3 0.01 -0.20 -0.06 -0.04 1.68 1.38 2rlhA10 LYS 5 HE2 0.03 -0.05 0.16 -0.04 2.99 3.08 2rlhA10 LYS 5 HE3 0.02 -0.02 0.04 -0.04 2.99 2.99 2rlhA10 PHE 6 H -0.02 0.64 0.02 -0.55 8.34 8.43 2rlhA10 PHE 6 HA -0.01 0.16 0.66 -0.75 4.62 4.68 2rlhA10 PHE 6 HB2 -0.03 0.04 0.04 -0.04 3.15 3.16 2rlhA10 PHE 6 HB3 -0.06 0.05 0.03 -0.04 3.06 3.05 2rlhA10 PHE 6 HD2 -0.10 -0.03 -0.45 -0.04 7.28 6.66 2rlhA10 PHE 6 HE2 -0.38 0.00 -0.09 -0.04 7.38 6.87 2rlhA10 PHE 6 HZ 0.29 0.03 -0.03 -0.04 7.32 7.58 2rlhA10 LYS 7 H -0.39 0.23 -0.45 -0.55 8.42 7.25 2rlhA10 LYS 7 HA -0.02 0.08 0.49 -0.75 4.32 4.11 2rlhA10 LYS 7 HB2 -0.31 -0.07 0.21 -0.04 1.87 1.65 2rlhA10 LYS 7 HB3 -0.17 0.09 0.26 -0.04 1.79 1.93 2rlhA10 LYS 7 HG2 -0.03 -0.07 -0.03 -0.04 1.46 1.29 2rlhA10 LYS 7 HG3 -0.06 -0.01 0.02 -0.04 1.46 1.37 2rlhA10 LYS 7 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.54 2rlhA10 LYS 7 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.53 2rlhA10 LYS 7 HE2 -0.06 0.07 -0.34 -0.04 2.99 2.62 2rlhA10 LYS 7 HE3 -0.03 -0.04 -0.15 -0.04 2.99 2.73 2rlhA10 LYS 8 H -0.05 0.22 -0.55 -0.55 8.42 7.48 2rlhA10 LYS 8 HA -0.01 0.05 0.37 -0.75 4.32 3.99 2rlhA10 LYS 8 HB2 -0.00 0.13 0.18 -0.04 1.87 2.14 2rlhA10 LYS 8 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 2rlhA10 LYS 8 HG2 -0.01 -0.02 0.08 -0.04 1.46 1.47 2rlhA10 LYS 8 HG3 -0.00 -0.05 0.07 -0.04 1.46 1.43 2rlhA10 LYS 8 HD2 -0.02 -0.06 0.03 -0.04 1.69 1.60 2rlhA10 LYS 8 HD3 -0.04 0.00 0.13 -0.04 1.68 1.73 2rlhA10 LYS 8 HE2 -0.03 -0.06 0.09 -0.04 2.99 2.95 2rlhA10 LYS 8 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.86 2rlhA10 LYS 9 H 0.06 0.31 -0.38 -0.55 8.42 7.86 2rlhA10 LYS 9 HA 0.04 0.03 0.43 -0.75 4.32 4.06 2rlhA10 LYS 9 HB2 0.11 0.08 0.17 -0.04 1.87 2.19 2rlhA10 LYS 9 HB3 0.07 0.00 0.02 -0.04 1.79 1.84 2rlhA10 LYS 9 HG2 0.04 0.00 0.04 -0.04 1.46 1.50 2rlhA10 LYS 9 HG3 0.03 -0.03 0.07 -0.04 1.46 1.49 2rlhA10 LYS 9 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 2rlhA10 LYS 9 HD3 0.05 0.21 0.15 -0.04 1.68 2.05 2rlhA10 LYS 9 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.93 2rlhA10 LYS 9 HE3 0.07 -0.04 -0.03 -0.04 2.99 2.95 2rlhA10 LEU 10 H 0.08 0.22 -0.93 -0.55 8.37 7.19 2rlhA10 LEU 10 HA 0.07 0.06 0.59 -0.75 4.35 4.31 2rlhA10 LEU 10 HB2 0.18 0.06 0.12 -0.04 1.64 1.97 2rlhA10 LEU 10 HB3 0.07 0.09 0.09 -0.04 1.64 1.86 2rlhA10 LEU 10 HG 0.08 -0.02 0.04 -0.04 1.64 1.70 2rlhA10 LEU 10 HD13 0.17 -0.01 -0.02 -0.04 0.93 1.03 2rlhA10 LEU 10 HD23 0.06 -0.00 0.01 -0.04 0.89 0.91 2rlhA10 LEU 11 H 0.03 0.44 -0.47 -0.55 8.37 7.82 2rlhA10 LEU 11 HA 0.02 0.11 0.62 -0.75 4.35 4.34 2rlhA10 LEU 11 HB2 0.01 0.13 0.23 -0.04 1.64 1.98 2rlhA10 LEU 11 HB3 0.01 -0.06 0.08 -0.04 1.64 1.63 2rlhA10 LEU 11 HG 0.00 0.11 0.19 -0.04 1.64 1.90 2rlhA10 LEU 11 HD13 -0.00 -0.03 0.03 -0.04 0.93 0.89 2rlhA10 LEU 11 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.76 2rlhA10 LYS 12 H 0.02 0.36 -0.01 -0.55 8.42 8.24 2rlhA10 LYS 12 HA 0.01 0.09 0.51 -0.75 4.32 4.18 2rlhA10 LYS 12 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 2rlhA10 LYS 12 HB3 0.02 0.06 0.15 -0.04 1.79 1.98 2rlhA10 LYS 12 HG2 0.02 -0.01 -0.46 -0.04 1.46 0.97 2rlhA10 LYS 12 HG3 0.01 0.04 -0.04 -0.04 1.46 1.43 2rlhA10 LYS 12 HD2 0.02 -0.04 0.06 -0.04 1.69 1.69 2rlhA10 LYS 12 HD3 0.03 0.30 0.15 -0.04 1.68 2.12 2rlhA10 LYS 12 HE2 0.01 0.05 -0.00 -0.04 2.99 3.01 2rlhA10 LYS 12 HE3 0.02 -0.02 0.02 -0.04 2.99 2.96 2rlhA10 SER 13 H 0.03 0.30 -0.42 -0.55 8.46 7.81 2rlhA10 SER 13 HA 0.02 -0.20 0.36 -0.75 4.49 3.91 2rlhA10 SER 13 HB2 0.03 0.05 -0.12 -0.04 3.95 3.86 2rlhA10 SER 13 HB3 0.04 0.03 0.06 -0.04 3.93 4.02 2rlhA10 LEU 14 H 0.02 0.09 -0.79 -0.55 8.37 7.14 2rlhA10 LEU 14 HA 0.02 0.05 0.46 -0.75 4.35 4.13 2rlhA10 LEU 14 HB2 0.02 -0.07 0.15 -0.04 1.64 1.70 2rlhA10 LEU 14 HB3 0.02 0.09 0.39 -0.04 1.64 2.10 2rlhA10 LEU 14 HG 0.01 -0.00 -0.32 -0.04 1.64 1.29 2rlhA10 LEU 14 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 2rlhA10 LEU 14 HD23 0.01 -0.05 0.04 -0.04 0.89 0.84 2rlhA10 LYS 15 H 0.01 0.19 -0.42 -0.55 8.42 7.65 2rlhA10 LYS 15 HA 0.01 0.13 0.62 -0.75 4.32 4.33 2rlhA10 LYS 15 HB2 0.01 0.03 0.10 -0.04 1.87 1.97 2rlhA10 LYS 15 HB3 0.01 -0.04 0.25 -0.04 1.79 1.96 2rlhA10 LYS 15 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 2rlhA10 LYS 15 HG3 0.01 -0.03 0.02 -0.04 1.46 1.41 2rlhA10 LYS 15 HD2 0.01 -0.09 0.07 -0.04 1.69 1.63 2rlhA10 LYS 15 HD3 0.01 0.07 -0.40 -0.04 1.68 1.31 2rlhA10 LYS 15 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 2rlhA10 LYS 15 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2rlhA10 ARG 16 H 0.01 0.26 0.15 -0.55 8.46 8.33 2rlhA10 ARG 16 HA 0.01 0.19 0.67 -0.75 4.34 4.46 2rlhA10 ARG 16 HB2 0.01 -0.02 0.07 -0.04 1.90 1.92 2rlhA10 ARG 16 HB3 0.01 -0.00 0.05 -0.04 1.80 1.81 2rlhA10 ARG 16 HG2 0.00 -0.02 0.03 -0.04 1.67 1.65 2rlhA10 ARG 16 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 2rlhA10 ARG 16 HD2 0.01 0.03 0.18 -0.04 3.22 3.39 2rlhA10 ARG 16 HD3 0.01 0.03 0.10 -0.04 3.22 3.32 2rlhA10 LEU 17 H 0.01 0.11 -0.46 -0.55 8.37 7.49 2rlhA10 LEU 17 HA 0.01 0.39 0.40 -0.75 4.35 4.40 2rlhA10 LEU 17 HB2 0.01 -0.05 0.12 -0.04 1.64 1.68 2rlhA10 LEU 17 HB3 0.01 0.01 -0.45 -0.04 1.64 1.16 2rlhA10 LEU 17 HG 0.01 -0.03 0.02 -0.04 1.64 1.60 2rlhA10 LEU 17 HD13 0.01 -0.04 0.10 -0.04 0.93 0.96 2rlhA10 LEU 17 HD23 0.01 -0.03 0.02 -0.04 0.89 0.84 2rlhA10 GLY 18 H 0.01 0.23 -0.22 -0.55 8.43 7.90 2rlhA10 GLY 18 HA2 0.01 -0.02 -0.09 -0.51 4.01 3.41 2rlhA10 GLY 18 HA3 0.01 0.11 0.14 -0.51 4.01 3.76