============================================================================= 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 -7.189 11.283 -0.618 -99.200 -91.000 PHE 6 1.000 -5.978 6.545 -0.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlgA10 ALA 1 HA -0.13 -0.16 0.22 -0.75 4.34 3.52 2rlgA10 ALA 1 HB3 -0.08 0.02 0.07 -0.04 1.41 1.38 2rlgA10 LEU 2 H -0.25 -0.09 0.06 -0.55 8.37 7.54 2rlgA10 LEU 2 HA -0.21 0.14 0.45 -0.75 4.35 3.97 2rlgA10 LEU 2 HB2 -0.32 0.41 0.10 -0.04 1.64 1.79 2rlgA10 LEU 2 HB3 -0.88 -0.16 0.04 -0.04 1.64 0.59 2rlgA10 LEU 2 HG -0.13 -0.05 -0.17 -0.04 1.64 1.25 2rlgA10 LEU 2 HD13 -0.04 0.01 0.05 -0.04 0.93 0.92 2rlgA10 LEU 2 HD23 -0.14 0.02 0.01 -0.04 0.89 0.74 2rlgA10 TYR 3 H -0.88 0.33 0.14 -0.55 8.29 7.33 2rlgA10 TYR 3 HA -2.96 0.12 0.46 -0.75 4.56 1.42 2rlgA10 TYR 3 HB2 -0.19 0.04 0.07 -0.04 3.06 2.94 2rlgA10 TYR 3 HB3 -0.06 0.08 0.11 -0.04 2.98 3.07 2rlgA10 TYR 3 HD2 -0.39 -0.01 -0.05 -0.04 7.15 6.66 2rlgA10 TYR 3 HE2 0.05 0.04 -0.01 -0.04 6.85 6.89 2rlgA10 LYS 4 H -0.26 -0.08 -0.36 -0.55 8.42 7.17 2rlgA10 LYS 4 HA -0.02 0.21 0.59 -0.75 4.32 4.35 2rlgA10 LYS 4 HB2 -0.05 0.09 -0.01 -0.04 1.87 1.86 2rlgA10 LYS 4 HB3 -0.03 0.09 0.06 -0.04 1.79 1.87 2rlgA10 LYS 4 HG2 -0.15 -0.35 0.09 -0.04 1.46 1.00 2rlgA10 LYS 4 HG3 -0.08 0.16 0.04 -0.04 1.46 1.54 2rlgA10 LYS 4 HD2 -0.07 0.15 0.02 -0.04 1.69 1.74 2rlgA10 LYS 4 HD3 -0.10 -0.11 0.00 -0.04 1.68 1.44 2rlgA10 LYS 4 HE2 -0.37 -0.39 0.14 -0.04 2.99 2.32 2rlgA10 LYS 4 HE3 -0.19 0.27 0.09 -0.04 2.99 3.12 2rlgA10 LYS 5 H -0.22 -0.02 -0.40 -0.55 8.42 7.22 2rlgA10 LYS 5 HA -0.03 0.10 0.42 -0.75 4.32 4.05 2rlgA10 LYS 5 HB2 -0.06 0.01 0.07 -0.04 1.87 1.85 2rlgA10 LYS 5 HB3 -0.15 0.15 0.30 -0.04 1.79 2.04 2rlgA10 LYS 5 HG2 0.04 -0.04 -0.67 -0.04 1.46 0.75 2rlgA10 LYS 5 HG3 0.00 0.00 -0.05 -0.04 1.46 1.38 2rlgA10 LYS 5 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 2rlgA10 LYS 5 HD3 -0.13 0.28 0.12 -0.04 1.68 1.90 2rlgA10 LYS 5 HE2 0.28 -0.01 -0.02 -0.04 2.99 3.20 2rlgA10 LYS 5 HE3 0.18 -0.05 -0.11 -0.04 2.99 2.97 2rlgA10 PHE 6 H -0.29 0.48 0.00 -0.55 8.34 7.98 2rlgA10 PHE 6 HA 0.03 0.08 0.54 -0.75 4.62 4.51 2rlgA10 PHE 6 HB2 0.03 0.02 0.10 -0.04 3.15 3.26 2rlgA10 PHE 6 HB3 0.06 0.02 0.08 -0.04 3.06 3.17 2rlgA10 PHE 6 HD2 0.08 0.05 -0.13 -0.04 7.28 7.24 2rlgA10 PHE 6 HE2 -0.00 0.02 0.02 -0.04 7.38 7.38 2rlgA10 PHE 6 HZ -0.41 0.01 0.04 -0.04 7.32 6.91 2rlgA10 LYS 7 H 0.20 0.22 -0.70 -0.55 8.42 7.59 2rlgA10 LYS 7 HA 0.20 0.08 0.46 -0.75 4.32 4.30 2rlgA10 LYS 7 HB2 0.11 -0.01 0.05 -0.04 1.87 1.98 2rlgA10 LYS 7 HB3 0.22 0.05 0.10 -0.04 1.79 2.12 2rlgA10 LYS 7 HG2 0.07 -0.12 0.15 -0.04 1.46 1.52 2rlgA10 LYS 7 HG3 0.06 0.55 0.14 -0.04 1.46 2.17 2rlgA10 LYS 7 HD2 0.05 -0.03 -0.16 -0.04 1.69 1.51 2rlgA10 LYS 7 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.63 2rlgA10 LYS 7 HE2 0.02 0.32 0.04 -0.04 2.99 3.33 2rlgA10 LYS 7 HE3 0.03 -0.05 -0.08 -0.04 2.99 2.85 2rlgA10 LYS 8 H 0.09 0.29 -0.66 -0.55 8.42 7.59 2rlgA10 LYS 8 HA 0.04 0.03 0.39 -0.75 4.32 4.02 2rlgA10 LYS 8 HB2 0.05 0.11 0.29 -0.04 1.87 2.29 2rlgA10 LYS 8 HB3 0.03 -0.07 0.04 -0.04 1.79 1.75 2rlgA10 LYS 8 HG2 0.01 -0.08 0.26 -0.04 1.46 1.62 2rlgA10 LYS 8 HG3 0.01 -0.06 0.07 -0.04 1.46 1.44 2rlgA10 LYS 8 HD2 0.04 -0.02 0.18 -0.04 1.69 1.84 2rlgA10 LYS 8 HD3 0.00 -0.11 -0.03 -0.04 1.68 1.50 2rlgA10 LYS 8 HE2 0.02 -0.02 0.03 -0.04 2.99 2.97 2rlgA10 LYS 8 HE3 0.03 -0.03 -0.07 -0.04 2.99 2.88 2rlgA10 LYS 9 H 0.09 0.31 -0.03 -0.55 8.42 8.22 2rlgA10 LYS 9 HA 0.04 0.04 0.44 -0.75 4.32 4.08 2rlgA10 LYS 9 HB2 0.08 -0.00 0.16 -0.04 1.87 2.07 2rlgA10 LYS 9 HB3 0.05 0.07 -0.01 -0.04 1.79 1.86 2rlgA10 LYS 9 HG2 0.03 -0.01 0.07 -0.04 1.46 1.51 2rlgA10 LYS 9 HG3 0.04 0.00 0.04 -0.04 1.46 1.50 2rlgA10 LYS 9 HD2 0.02 -0.04 0.11 -0.04 1.69 1.74 2rlgA10 LYS 9 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 2rlgA10 LYS 9 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 2rlgA10 LYS 9 HE3 0.01 0.00 -0.08 -0.04 2.99 2.88 2rlgA10 LEU 10 H 0.09 0.40 -0.53 -0.55 8.37 7.78 2rlgA10 LEU 10 HA 0.02 0.06 0.52 -0.75 4.35 4.19 2rlgA10 LEU 10 HB2 0.02 0.02 0.05 -0.04 1.64 1.69 2rlgA10 LEU 10 HB3 0.07 -0.01 0.11 -0.04 1.64 1.77 2rlgA10 LEU 10 HG 0.00 -0.02 0.14 -0.04 1.64 1.73 2rlgA10 LEU 10 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 2rlgA10 LEU 10 HD23 0.02 0.00 -0.03 -0.04 0.89 0.85 2rlgA10 LEU 11 H 0.04 0.36 -0.62 -0.55 8.37 7.61 2rlgA10 LEU 11 HA 0.02 0.09 0.70 -0.75 4.35 4.41 2rlgA10 LEU 11 HB2 0.02 -0.09 0.08 -0.04 1.64 1.61 2rlgA10 LEU 11 HB3 0.04 0.23 0.18 -0.04 1.64 2.04 2rlgA10 LEU 11 HG 0.02 0.11 0.18 -0.04 1.64 1.91 2rlgA10 LEU 11 HD13 0.02 -0.04 -0.25 -0.04 0.93 0.61 2rlgA10 LEU 11 HD23 0.02 -0.06 0.06 -0.04 0.89 0.87 2rlgA10 LYS 12 H 0.02 0.38 -0.00 -0.55 8.42 8.26 2rlgA10 LYS 12 HA 0.01 0.03 0.42 -0.75 4.32 4.03 2rlgA10 LYS 12 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 2rlgA10 LYS 12 HB3 0.02 0.08 0.15 -0.04 1.79 2.00 2rlgA10 LYS 12 HG2 0.01 -0.22 -0.65 -0.04 1.46 0.56 2rlgA10 LYS 12 HG3 0.01 0.03 -0.25 -0.04 1.46 1.21 2rlgA10 LYS 12 HD2 0.02 -0.09 0.07 -0.04 1.69 1.65 2rlgA10 LYS 12 HD3 0.02 0.16 0.17 -0.04 1.68 1.99 2rlgA10 LYS 12 HE2 0.01 -0.14 0.05 -0.04 2.99 2.87 2rlgA10 LYS 12 HE3 0.01 0.07 0.11 -0.04 2.99 3.14 2rlgA10 SER 13 H 0.01 0.35 -0.22 -0.55 8.46 8.06 2rlgA10 SER 13 HA 0.00 0.06 0.15 -0.75 4.49 3.94 2rlgA10 SER 13 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 2rlgA10 SER 13 HB3 0.00 0.02 -0.02 -0.04 3.93 3.89 2rlgA10 LEU 14 H 0.01 0.00 -0.86 -0.55 8.37 6.98 2rlgA10 LEU 14 HA 0.00 -0.03 0.32 -0.75 4.35 3.89 2rlgA10 LEU 14 HB2 0.01 -0.09 0.15 -0.04 1.64 1.67 2rlgA10 LEU 14 HB3 0.02 0.04 0.44 -0.04 1.64 2.09 2rlgA10 LEU 14 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 2rlgA10 LEU 14 HD13 0.01 -0.03 -0.20 -0.04 0.93 0.66 2rlgA10 LEU 14 HD23 0.02 -0.04 0.07 -0.04 0.89 0.89 2rlgA10 LYS 15 H 0.01 0.26 -0.44 -0.55 8.42 7.69 2rlgA10 LYS 15 HA 0.00 0.12 0.72 -0.75 4.32 4.41 2rlgA10 LYS 15 HB2 0.01 -0.00 0.06 -0.04 1.87 1.89 2rlgA10 LYS 15 HB3 0.01 -0.15 0.20 -0.04 1.79 1.81 2rlgA10 LYS 15 HG2 0.00 0.04 -0.03 -0.04 1.46 1.44 2rlgA10 LYS 15 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 2rlgA10 LYS 15 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2rlgA10 LYS 15 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 2rlgA10 LYS 15 HE2 0.00 0.04 -0.08 -0.04 2.99 2.91 2rlgA10 LYS 15 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 2rlgA10 ARG 16 H 0.01 0.09 0.11 -0.55 8.46 8.12 2rlgA10 ARG 16 HA 0.00 0.20 0.82 -0.75 4.34 4.61 2rlgA10 ARG 16 HB2 0.00 0.02 0.15 -0.04 1.90 2.03 2rlgA10 ARG 16 HB3 0.00 -0.39 0.24 -0.04 1.80 1.61 2rlgA10 ARG 16 HG2 0.00 0.08 0.03 -0.04 1.67 1.75 2rlgA10 ARG 16 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 2rlgA10 ARG 16 HD2 0.00 0.11 -0.23 -0.04 3.22 3.06 2rlgA10 ARG 16 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 2rlgA10 LEU 17 H 0.01 -0.02 0.12 -0.55 8.37 7.93 2rlgA10 LEU 17 HA 0.00 -0.02 -0.01 -0.75 4.35 3.57 2rlgA10 LEU 17 HB2 0.00 0.05 0.27 -0.04 1.64 1.92 2rlgA10 LEU 17 HB3 0.00 0.17 -0.20 -0.04 1.64 1.57 2rlgA10 LEU 17 HG 0.00 -0.07 -0.47 -0.04 1.64 1.06 2rlgA10 LEU 17 HD13 0.00 -0.01 0.01 -0.04 0.93 0.88 2rlgA10 LEU 17 HD23 0.00 0.00 -0.06 -0.04 0.89 0.80 2rlgA10 GLY 18 H 0.00 0.01 0.02 -0.55 8.43 7.92 2rlgA10 GLY 18 HA2 0.01 0.16 0.38 -0.51 4.01 4.04 2rlgA10 GLY 18 HA3 0.00 0.10 0.14 -0.51 4.01 3.75