============================================================================= 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. PHE 4 1.000 -15.143 8.630 -6.079 -99.200 -91.000 PHE 5 1.000 -22.410 6.733 -12.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m8oA9 LYS 1 HA 0.03 -0.07 0.16 -0.75 4.32 3.68 1m8oA9 LYS 1 HB2 0.17 -0.12 -0.02 -0.04 1.87 1.86 1m8oA9 LYS 1 HB3 0.32 0.02 0.04 -0.04 1.79 2.12 1m8oA9 LYS 1 HG2 0.05 0.02 -0.04 -0.04 1.46 1.45 1m8oA9 LYS 1 HG3 0.11 0.00 -0.07 -0.04 1.46 1.47 1m8oA9 LYS 1 HD2 0.10 0.00 -0.01 -0.04 1.69 1.74 1m8oA9 LYS 1 HD3 0.09 0.01 0.02 -0.04 1.68 1.76 1m8oA9 LYS 1 HE2 0.03 0.01 -0.00 -0.04 2.99 3.00 1m8oA9 LYS 1 HE3 0.02 0.01 0.00 -0.04 2.99 2.99 1m8oA9 VAL 2 H -0.64 -0.04 -0.03 -0.55 8.24 6.98 1m8oA9 VAL 2 HA 0.03 0.22 0.62 -0.75 4.13 4.25 1m8oA9 VAL 2 HB -0.14 0.02 0.12 -0.04 2.12 2.08 1m8oA9 VAL 2 HG13 -0.05 0.05 -0.06 -0.04 0.97 0.87 1m8oA9 VAL 2 HG23 -0.38 0.01 -0.04 -0.04 0.95 0.50 1m8oA9 GLY 3 H -0.40 0.19 0.12 -0.55 8.43 7.79 1m8oA9 GLY 3 HA2 -0.20 0.15 0.29 -0.51 4.01 3.74 1m8oA9 GLY 3 HA3 -0.21 0.07 0.29 -0.51 4.01 3.65 1m8oA9 PHE 4 H -1.13 0.01 -0.20 -0.55 8.34 6.46 1m8oA9 PHE 4 HA -0.00 0.04 0.27 -0.75 4.62 4.18 1m8oA9 PHE 4 HB2 0.06 0.04 -0.05 -0.04 3.15 3.15 1m8oA9 PHE 4 HB3 0.03 0.05 0.04 -0.04 3.06 3.14 1m8oA9 PHE 4 HD2 0.02 0.06 -0.00 -0.04 7.28 7.32 1m8oA9 PHE 4 HE2 0.01 0.07 0.01 -0.04 7.38 7.44 1m8oA9 PHE 4 HZ 0.01 0.05 0.01 -0.04 7.32 7.36 1m8oA9 PHE 5 H 0.13 0.18 -0.52 -0.55 8.34 7.58 1m8oA9 PHE 5 HA 0.05 0.08 0.55 -0.75 4.62 4.55 1m8oA9 PHE 5 HB2 0.01 0.07 0.12 -0.04 3.15 3.32 1m8oA9 PHE 5 HB3 -0.03 0.03 0.12 -0.04 3.06 3.14 1m8oA9 PHE 5 HD2 -0.02 0.09 0.01 -0.04 7.28 7.32 1m8oA9 PHE 5 HE2 -0.02 0.07 -0.05 -0.04 7.38 7.35 1m8oA9 PHE 5 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 1m8oA9 LYS 6 H -0.90 0.24 0.02 -0.55 8.42 7.23 1m8oA9 LYS 6 HA -0.64 0.13 0.66 -0.75 4.32 3.73 1m8oA9 LYS 6 HB2 -0.45 -0.01 0.22 -0.04 1.87 1.59 1m8oA9 LYS 6 HB3 -1.50 0.00 0.10 -0.04 1.79 0.35 1m8oA9 LYS 6 HG2 -0.69 0.01 0.02 -0.04 1.46 0.75 1m8oA9 LYS 6 HG3 -0.37 0.04 0.06 -0.04 1.46 1.14 1m8oA9 LYS 6 HD2 -0.14 -0.07 -0.01 -0.04 1.69 1.42 1m8oA9 LYS 6 HD3 -0.19 0.01 0.07 -0.04 1.68 1.53 1m8oA9 LYS 6 HE2 -0.18 0.04 0.04 -0.04 2.99 2.84 1m8oA9 LYS 6 HE3 -0.07 0.00 0.01 -0.04 2.99 2.89 1m8oA9 ARG 7 H -0.13 0.21 -0.54 -0.55 8.46 7.45 1m8oA9 ARG 7 HA -0.07 0.12 0.75 -0.75 4.34 4.39 1m8oA9 ARG 7 HB2 -0.03 -0.04 -0.30 -0.04 1.90 1.49 1m8oA9 ARG 7 HB3 0.05 -0.03 -0.17 -0.04 1.80 1.62 1m8oA9 ARG 7 HG2 0.04 0.01 -0.29 -0.04 1.67 1.38 1m8oA9 ARG 7 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 1m8oA9 ARG 7 HD2 0.06 -0.03 -0.11 -0.04 3.22 3.10 1m8oA9 ARG 7 HD3 0.17 -0.08 -0.18 -0.04 3.22 3.09 1m8oA9 ASN 8 H 0.01 0.29 0.21 -0.55 8.53 8.50 1m8oA9 ASN 8 HA 0.01 0.17 0.84 -0.75 4.76 5.03 1m8oA9 ASN 8 HB2 0.03 -0.01 0.01 -0.04 2.88 2.87 1m8oA9 ASN 8 HB3 0.02 -0.03 0.08 -0.04 2.79 2.82 1m8oA9 ASN 8 HD21 0.13 -0.01 0.07 -0.04 7.03 7.17 1m8oA9 ASN 8 HD22 0.07 -0.08 0.02 -0.04 7.74 7.70 1m8oA9 ARG 9 H 0.00 0.12 0.18 -0.55 8.46 8.21 1m8oA9 ARG 9 HA 0.03 0.01 0.67 -0.75 4.34 4.30 1m8oA9 ARG 9 HB2 0.08 0.37 0.21 -0.04 1.90 2.51 1m8oA9 ARG 9 HB3 0.08 -0.04 -0.26 -0.04 1.80 1.54 1m8oA9 ARG 9 HG2 0.06 -0.14 -0.05 -0.04 1.67 1.51 1m8oA9 ARG 9 HG3 0.08 -0.06 -0.07 -0.04 1.67 1.57 1m8oA9 ARG 9 HD2 0.19 0.30 -0.38 -0.04 3.22 3.29 1m8oA9 ARG 9 HD3 0.10 -0.09 -0.29 -0.04 3.22 2.89 1m8oA9 PRO 10 HA -0.01 0.18 0.36 -0.51 4.44 4.46 1m8oA9 PRO 10 HB2 -0.04 0.03 -0.12 -0.04 2.28 2.11 1m8oA9 PRO 10 HB3 -0.05 -0.01 0.03 -0.04 2.02 1.94 1m8oA9 PRO 10 HG2 -0.09 0.11 -0.35 -0.04 2.03 1.67 1m8oA9 PRO 10 HG3 -0.17 -0.01 -0.12 -0.04 2.03 1.69 1m8oA9 PRO 10 HD2 -0.05 -0.01 -0.46 -0.04 3.68 3.12 1m8oA9 PRO 10 HD3 -0.09 0.24 0.23 -0.04 3.65 3.99 1m8oA9 PRO 11 HA -0.00 0.03 0.32 -0.51 4.44 4.28 1m8oA9 PRO 11 HB2 -0.00 0.01 -0.08 -0.04 2.28 2.17 1m8oA9 PRO 11 HB3 -0.00 -0.04 0.06 -0.04 2.02 1.99 1m8oA9 PRO 11 HG2 -0.00 0.06 -0.06 -0.04 2.03 1.99 1m8oA9 PRO 11 HG3 -0.01 0.02 -0.03 -0.04 2.03 1.97 1m8oA9 PRO 11 HD2 -0.01 0.03 -0.95 -0.04 3.68 2.71 1m8oA9 PRO 11 HD3 -0.03 0.09 -0.20 -0.04 3.65 3.47 1m8oA9 LEU 12 H 0.01 0.36 -0.86 -0.55 8.37 7.33 1m8oA9 LEU 12 HA 0.01 0.10 0.87 -0.75 4.35 4.58 1m8oA9 LEU 12 HB2 0.02 -0.12 0.14 -0.04 1.64 1.63 1m8oA9 LEU 12 HB3 0.01 -0.04 0.03 -0.04 1.64 1.61 1m8oA9 LEU 12 HG 0.01 0.17 0.13 -0.04 1.64 1.91 1m8oA9 LEU 12 HD13 0.02 -0.01 0.06 -0.04 0.93 0.96 1m8oA9 LEU 12 HD23 0.01 0.03 -0.22 -0.04 0.89 0.66 1m8oA9 GLU 13 H 0.02 0.02 0.17 -0.55 8.60 8.27 1m8oA9 GLU 13 HA 0.02 0.15 0.70 -0.75 4.29 4.40 1m8oA9 GLU 13 HB2 0.04 0.05 0.12 -0.04 2.09 2.26 1m8oA9 GLU 13 HB3 0.03 -0.27 0.24 -0.04 1.99 1.95 1m8oA9 GLU 13 HG2 0.02 0.05 -0.01 -0.04 2.34 2.36 1m8oA9 GLU 13 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.30 1m8oA9 GLU 14 H 0.04 -0.15 0.19 -0.55 8.60 8.13 1m8oA9 GLU 14 HA 0.07 0.21 0.60 -0.75 4.29 4.42 1m8oA9 GLU 14 HB2 0.05 -0.07 -0.06 -0.04 2.09 1.97 1m8oA9 GLU 14 HB3 0.06 -0.01 0.08 -0.04 1.99 2.08 1m8oA9 GLU 14 HG2 0.03 0.32 -0.33 -0.04 2.34 2.31 1m8oA9 GLU 14 HG3 0.03 -0.13 -0.44 -0.04 2.34 1.75 1m8oA9 ASP 15 H 0.06 -0.24 0.13 -0.55 8.40 7.80 1m8oA9 ASP 15 HA 0.03 0.11 0.28 -0.75 4.63 4.30 1m8oA9 ASP 15 HB2 0.03 0.00 0.11 -0.04 2.71 2.81 1m8oA9 ASP 15 HB3 0.05 0.05 -0.07 -0.04 2.70 2.69 1m8oA9 ASP 16 H -0.03 0.15 0.01 -0.55 8.40 7.99 1m8oA9 ASP 16 HA -0.22 0.25 0.61 -0.75 4.63 4.52 1m8oA9 ASP 16 HB2 -0.15 -0.24 0.13 -0.04 2.71 2.42 1m8oA9 ASP 16 HB3 -0.21 0.01 -0.03 -0.04 2.70 2.42 1m8oA9 GLU 17 H -0.01 -0.15 -0.06 -0.55 8.60 7.84 1m8oA9 GLU 17 HA 0.08 0.29 0.65 -0.75 4.29 4.56 1m8oA9 GLU 17 HB2 0.00 -0.10 0.07 -0.04 2.09 2.02 1m8oA9 GLU 17 HB3 0.04 0.06 0.11 -0.04 1.99 2.16 1m8oA9 GLU 17 HG2 0.10 0.10 0.01 -0.04 2.34 2.51 1m8oA9 GLU 17 HG3 0.01 -0.01 -0.57 -0.04 2.34 1.73 1m8oA9 GLU 18 H 0.01 0.19 0.06 -0.55 8.60 8.32 1m8oA9 GLU 18 HA 0.02 0.24 0.69 -0.75 4.29 4.49 1m8oA9 GLU 18 HB2 0.01 -0.02 0.18 -0.04 2.09 2.22 1m8oA9 GLU 18 HB3 0.01 0.06 0.20 -0.04 1.99 2.22 1m8oA9 GLU 18 HG2 0.02 0.07 -0.02 -0.04 2.34 2.37 1m8oA9 GLU 18 HG3 0.02 -0.06 -0.05 -0.04 2.34 2.21 1m8oA9 GLY 19 H 0.02 0.32 -0.50 -0.55 8.43 7.72 1m8oA9 GLY 19 HA2 0.01 0.04 0.29 -0.51 4.01 3.83 1m8oA9 GLY 19 HA3 0.00 0.20 0.70 -0.51 4.01 4.41 1m8oA9 GLU 20 H -0.01 -0.17 -0.43 -0.55 8.60 7.44 1m8oA9 GLU 20 HA -0.03 0.21 0.15 -0.75 4.29 3.86 1m8oA9 GLU 20 HB2 -0.05 -0.34 0.08 -0.04 2.09 1.74 1m8oA9 GLU 20 HB3 -0.08 0.15 0.05 -0.04 1.99 2.07 1m8oA9 GLU 20 HG2 -0.03 0.12 -0.04 -0.04 2.34 2.35 1m8oA9 GLU 20 HG3 -0.01 -0.10 -0.06 -0.04 2.34 2.12