============================================================================= 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 -7.438 11.131 -1.991 -99.200 -91.000 PHE 6 1.000 -6.992 6.671 0.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlgA8 ALA 1 HA -0.24 -0.16 0.25 -0.75 4.34 3.44 2rlgA8 ALA 1 HB3 -0.10 0.02 0.06 -0.04 1.41 1.34 2rlgA8 LEU 2 H -0.39 -0.09 0.18 -0.55 8.37 7.53 2rlgA8 LEU 2 HA -0.14 0.12 0.46 -0.75 4.35 4.03 2rlgA8 LEU 2 HB2 -0.08 -0.03 0.00 -0.04 1.64 1.49 2rlgA8 LEU 2 HB3 -0.08 0.21 0.19 -0.04 1.64 1.93 2rlgA8 LEU 2 HG -0.59 -0.19 -0.09 -0.04 1.64 0.72 2rlgA8 LEU 2 HD13 0.18 0.01 -0.06 -0.04 0.93 1.01 2rlgA8 LEU 2 HD23 -0.15 0.11 -0.22 -0.04 0.89 0.59 2rlgA8 TYR 3 H -0.71 0.20 0.21 -0.55 8.29 7.44 2rlgA8 TYR 3 HA -2.32 0.12 0.44 -0.75 4.56 2.04 2rlgA8 TYR 3 HB2 -0.24 0.03 0.09 -0.04 3.06 2.90 2rlgA8 TYR 3 HB3 -0.24 0.06 0.13 -0.04 2.98 2.89 2rlgA8 TYR 3 HD2 -0.67 -0.03 -0.00 -0.04 7.15 6.41 2rlgA8 TYR 3 HE2 0.04 0.04 0.00 -0.04 6.85 6.89 2rlgA8 LYS 4 H -0.19 -0.01 -0.50 -0.55 8.42 7.17 2rlgA8 LYS 4 HA -0.01 0.11 0.42 -0.75 4.32 4.08 2rlgA8 LYS 4 HB2 -0.03 0.07 0.06 -0.04 1.87 1.93 2rlgA8 LYS 4 HB3 -0.07 -0.04 0.05 -0.04 1.79 1.69 2rlgA8 LYS 4 HG2 -0.02 0.06 -0.38 -0.04 1.46 1.08 2rlgA8 LYS 4 HG3 -0.04 0.06 -0.08 -0.04 1.46 1.36 2rlgA8 LYS 4 HD2 -0.09 -0.17 -0.08 -0.04 1.69 1.30 2rlgA8 LYS 4 HD3 -0.05 0.11 -0.11 -0.04 1.68 1.58 2rlgA8 LYS 4 HE2 -0.16 -0.26 -0.04 -0.04 2.99 2.49 2rlgA8 LYS 4 HE3 -0.12 0.13 -0.48 -0.04 2.99 2.48 2rlgA8 LYS 5 H -0.11 0.50 -0.31 -0.55 8.42 7.94 2rlgA8 LYS 5 HA 0.06 0.07 0.44 -0.75 4.32 4.13 2rlgA8 LYS 5 HB2 0.05 -0.02 0.11 -0.04 1.87 1.98 2rlgA8 LYS 5 HB3 0.04 0.43 0.27 -0.04 1.79 2.49 2rlgA8 LYS 5 HG2 0.33 -0.02 -0.53 -0.04 1.46 1.20 2rlgA8 LYS 5 HG3 0.13 -0.01 -0.00 -0.04 1.46 1.53 2rlgA8 LYS 5 HD2 0.20 0.01 0.03 -0.04 1.69 1.89 2rlgA8 LYS 5 HD3 0.51 -0.02 -0.07 -0.04 1.68 2.05 2rlgA8 LYS 5 HE2 0.13 -0.01 -0.03 -0.04 2.99 3.04 2rlgA8 LYS 5 HE3 0.10 -0.00 -0.00 -0.04 2.99 3.05 2rlgA8 PHE 6 H 0.06 0.18 -0.31 -0.55 8.34 7.71 2rlgA8 PHE 6 HA 0.03 0.05 0.43 -0.75 4.62 4.37 2rlgA8 PHE 6 HB2 0.05 0.22 0.23 -0.04 3.15 3.61 2rlgA8 PHE 6 HB3 0.00 -0.00 0.04 -0.04 3.06 3.06 2rlgA8 PHE 6 HD2 -0.04 -0.03 -0.03 -0.04 7.28 7.14 2rlgA8 PHE 6 HE2 -0.13 0.03 -0.05 -0.04 7.38 7.19 2rlgA8 PHE 6 HZ 0.18 0.03 -0.06 -0.04 7.32 7.43 2rlgA8 LYS 7 H 0.15 0.45 -0.10 -0.55 8.42 8.36 2rlgA8 LYS 7 HA 0.08 0.04 0.34 -0.75 4.32 4.04 2rlgA8 LYS 7 HB2 0.04 0.01 0.01 -0.04 1.87 1.89 2rlgA8 LYS 7 HB3 0.06 -0.01 0.08 -0.04 1.79 1.88 2rlgA8 LYS 7 HG2 0.03 -0.06 0.03 -0.04 1.46 1.42 2rlgA8 LYS 7 HG3 0.05 0.01 0.19 -0.04 1.46 1.67 2rlgA8 LYS 7 HD2 0.02 -0.10 0.00 -0.04 1.69 1.58 2rlgA8 LYS 7 HD3 0.04 0.12 0.02 -0.04 1.68 1.83 2rlgA8 LYS 7 HE2 0.04 -0.03 -0.95 -0.04 2.99 2.01 2rlgA8 LYS 7 HE3 0.03 -0.04 -0.21 -0.04 2.99 2.73 2rlgA8 LYS 8 H 0.09 0.25 -0.73 -0.55 8.42 7.47 2rlgA8 LYS 8 HA 0.04 0.03 0.41 -0.75 4.32 4.05 2rlgA8 LYS 8 HB2 0.04 -0.05 0.11 -0.04 1.87 1.93 2rlgA8 LYS 8 HB3 0.07 0.14 0.28 -0.04 1.79 2.24 2rlgA8 LYS 8 HG2 0.04 0.01 -0.41 -0.04 1.46 1.05 2rlgA8 LYS 8 HG3 0.04 -0.05 -0.01 -0.04 1.46 1.40 2rlgA8 LYS 8 HD2 0.08 -0.10 0.17 -0.04 1.69 1.80 2rlgA8 LYS 8 HD3 0.08 -0.02 0.13 -0.04 1.68 1.83 2rlgA8 LYS 8 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.96 2rlgA8 LYS 8 HE3 0.04 -0.03 0.02 -0.04 2.99 2.98 2rlgA8 LYS 9 H 0.08 0.47 0.02 -0.55 8.42 8.43 2rlgA8 LYS 9 HA 0.03 0.06 0.53 -0.75 4.32 4.18 2rlgA8 LYS 9 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 2rlgA8 LYS 9 HB3 0.05 0.06 0.19 -0.04 1.79 2.05 2rlgA8 LYS 9 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.37 2rlgA8 LYS 9 HG3 0.00 0.02 -0.50 -0.04 1.46 0.94 2rlgA8 LYS 9 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.64 2rlgA8 LYS 9 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 2rlgA8 LYS 9 HE2 -0.01 0.01 0.02 -0.04 2.99 2.98 2rlgA8 LYS 9 HE3 -0.00 -0.05 0.06 -0.04 2.99 2.96 2rlgA8 LEU 10 H 0.06 0.53 -0.31 -0.55 8.37 8.10 2rlgA8 LEU 10 HA 0.02 0.06 0.51 -0.75 4.35 4.18 2rlgA8 LEU 10 HB2 0.05 0.09 -0.02 -0.04 1.64 1.73 2rlgA8 LEU 10 HB3 0.05 0.00 0.01 -0.04 1.64 1.66 2rlgA8 LEU 10 HG 0.01 -0.01 0.10 -0.04 1.64 1.70 2rlgA8 LEU 10 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2rlgA8 LEU 10 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 2rlgA8 LEU 11 H 0.03 0.29 -0.59 -0.55 8.37 7.56 2rlgA8 LEU 11 HA 0.02 0.04 0.57 -0.75 4.35 4.23 2rlgA8 LEU 11 HB2 0.02 -0.10 0.07 -0.04 1.64 1.59 2rlgA8 LEU 11 HB3 0.03 0.24 0.17 -0.04 1.64 2.03 2rlgA8 LEU 11 HG 0.02 0.14 0.16 -0.04 1.64 1.93 2rlgA8 LEU 11 HD13 0.01 -0.04 -0.25 -0.04 0.93 0.61 2rlgA8 LEU 11 HD23 0.02 -0.05 0.06 -0.04 0.89 0.88 2rlgA8 LYS 12 H 0.02 0.34 -0.14 -0.55 8.42 8.08 2rlgA8 LYS 12 HA 0.01 -0.03 0.27 -0.75 4.32 3.82 2rlgA8 LYS 12 HB2 0.01 0.01 0.02 -0.04 1.87 1.86 2rlgA8 LYS 12 HB3 0.01 0.08 0.20 -0.04 1.79 2.04 2rlgA8 LYS 12 HG2 0.00 0.01 -0.36 -0.04 1.46 1.07 2rlgA8 LYS 12 HG3 0.01 0.50 0.12 -0.04 1.46 2.05 2rlgA8 LYS 12 HD2 0.01 -0.07 0.14 -0.04 1.69 1.72 2rlgA8 LYS 12 HD3 0.00 0.13 0.16 -0.04 1.68 1.94 2rlgA8 LYS 12 HE2 0.00 0.06 0.06 -0.04 2.99 3.07 2rlgA8 LYS 12 HE3 -0.00 -0.06 0.05 -0.04 2.99 2.94 2rlgA8 SER 13 H 0.01 0.33 -0.20 -0.55 8.46 8.05 2rlgA8 SER 13 HA 0.00 0.15 0.10 -0.75 4.49 3.98 2rlgA8 SER 13 HB2 0.00 0.07 0.10 -0.04 3.95 4.08 2rlgA8 SER 13 HB3 0.00 0.04 -0.11 -0.04 3.93 3.82 2rlgA8 LEU 14 H 0.01 0.22 -0.59 -0.55 8.37 7.47 2rlgA8 LEU 14 HA 0.01 -0.09 0.32 -0.75 4.35 3.84 2rlgA8 LEU 14 HB2 0.01 0.02 0.19 -0.04 1.64 1.82 2rlgA8 LEU 14 HB3 0.01 -0.01 0.32 -0.04 1.64 1.91 2rlgA8 LEU 14 HG 0.01 0.03 -0.35 -0.04 1.64 1.29 2rlgA8 LEU 14 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.85 2rlgA8 LEU 14 HD23 0.01 -0.04 0.03 -0.04 0.89 0.85 2rlgA8 LYS 15 H 0.01 0.33 -0.31 -0.55 8.42 7.89 2rlgA8 LYS 15 HA 0.00 0.12 0.78 -0.75 4.32 4.46 2rlgA8 LYS 15 HB2 0.01 -0.02 0.08 -0.04 1.87 1.89 2rlgA8 LYS 15 HB3 0.01 -0.19 0.20 -0.04 1.79 1.76 2rlgA8 LYS 15 HG2 0.00 0.03 0.03 -0.04 1.46 1.49 2rlgA8 LYS 15 HG3 0.00 -0.05 0.01 -0.04 1.46 1.39 2rlgA8 LYS 15 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.57 2rlgA8 LYS 15 HD3 0.00 -0.07 -0.08 -0.04 1.68 1.50 2rlgA8 LYS 15 HE2 0.00 0.12 -0.56 -0.04 2.99 2.52 2rlgA8 LYS 15 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.89 2rlgA8 ARG 16 H 0.00 0.04 0.11 -0.55 8.46 8.06 2rlgA8 ARG 16 HA 0.00 0.21 0.88 -0.75 4.34 4.67 2rlgA8 ARG 16 HB2 0.00 0.04 0.08 -0.04 1.90 1.98 2rlgA8 ARG 16 HB3 0.00 -0.14 0.26 -0.04 1.80 1.88 2rlgA8 ARG 16 HG2 0.00 -0.01 0.03 -0.04 1.67 1.66 2rlgA8 ARG 16 HG3 0.00 -0.21 -0.08 -0.04 1.67 1.34 2rlgA8 ARG 16 HD2 0.00 0.14 0.07 -0.04 3.22 3.39 2rlgA8 ARG 16 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16 2rlgA8 LEU 17 H 0.00 -0.13 0.18 -0.55 8.37 7.88 2rlgA8 LEU 17 HA 0.00 -0.04 -0.25 -0.75 4.35 3.30 2rlgA8 LEU 17 HB2 0.00 0.03 0.18 -0.04 1.64 1.80 2rlgA8 LEU 17 HB3 0.00 0.14 -0.35 -0.04 1.64 1.39 2rlgA8 LEU 17 HG 0.00 -0.07 -0.42 -0.04 1.64 1.11 2rlgA8 LEU 17 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 2rlgA8 LEU 17 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 2rlgA8 GLY 18 H 0.00 -0.01 0.07 -0.55 8.43 7.95 2rlgA8 GLY 18 HA2 0.00 0.18 0.43 -0.51 4.01 4.11 2rlgA8 GLY 18 HA3 0.00 0.10 0.16 -0.51 4.01 3.76