============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 9 1.000 -1.872 1.211 8.461 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xkmA9 GLU 1 HA -0.00 -0.00 0.22 -0.75 4.29 3.76 1xkmA9 GLU 1 HB2 -0.00 0.03 0.06 -0.04 2.09 2.13 1xkmA9 GLU 1 HB3 -0.00 -0.06 0.09 -0.04 1.99 1.97 1xkmA9 GLU 1 HG2 -0.00 -0.02 -0.22 -0.04 2.34 2.06 1xkmA9 GLU 1 HG3 -0.00 0.01 -0.00 -0.04 2.34 2.30 1xkmA9 ASN 2 H -0.00 0.20 0.04 -0.55 8.53 8.22 1xkmA9 ASN 2 HA -0.01 0.04 0.35 -0.75 4.76 4.39 1xkmA9 ASN 2 HB2 -0.01 -0.00 0.13 -0.04 2.88 2.95 1xkmA9 ASN 2 HB3 -0.01 0.00 0.09 -0.04 2.79 2.83 1xkmA9 ASN 2 HD21 -0.01 -0.01 0.08 -0.04 7.03 7.04 1xkmA9 ASN 2 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 1xkmA9 ARG 3 H -0.00 0.67 -0.02 -0.55 8.46 8.56 1xkmA9 ARG 3 HA -0.00 0.09 0.58 -0.75 4.34 4.26 1xkmA9 ARG 3 HB2 0.01 -0.00 0.02 -0.04 1.90 1.88 1xkmA9 ARG 3 HB3 0.00 -0.00 0.06 -0.04 1.80 1.82 1xkmA9 ARG 3 HG2 0.01 -0.03 0.01 -0.04 1.67 1.61 1xkmA9 ARG 3 HG3 0.00 0.12 0.02 -0.04 1.67 1.77 1xkmA9 ARG 3 HD2 0.00 0.00 0.04 -0.04 3.22 3.23 1xkmA9 ARG 3 HD3 0.00 -0.11 0.12 -0.04 3.22 3.19 1xkmA9 GLU 4 H -0.00 0.07 -0.24 -0.55 8.60 7.88 1xkmA9 GLU 4 HA -0.01 -0.01 0.29 -0.75 4.29 3.80 1xkmA9 GLU 4 HB2 -0.03 0.14 -0.20 -0.04 2.09 1.95 1xkmA9 GLU 4 HB3 -0.05 -0.03 -0.02 -0.04 1.99 1.86 1xkmA9 GLU 4 HG2 -0.03 -0.04 -0.03 -0.04 2.34 2.20 1xkmA9 GLU 4 HG3 -0.02 -0.07 -0.21 -0.04 2.34 2.01 1xkmA9 VAL 5 H -0.01 0.53 0.44 -0.55 8.24 8.66 1xkmA9 VAL 5 HA -0.01 -0.01 0.28 -0.75 4.13 3.64 1xkmA9 VAL 5 HB 0.15 -0.04 0.01 -0.04 2.12 2.19 1xkmA9 VAL 5 HG13 -0.07 -0.01 0.09 -0.04 0.97 0.94 1xkmA9 VAL 5 HG23 0.04 0.02 0.11 -0.04 0.95 1.08 1xkmA9 PRO 6 HA 0.04 0.21 0.67 -0.51 4.44 4.85 1xkmA9 PRO 6 HB2 0.05 -0.12 0.08 -0.04 2.28 2.25 1xkmA9 PRO 6 HB3 0.04 0.13 0.15 -0.04 2.02 2.30 1xkmA9 PRO 6 HG2 0.12 -0.21 0.09 -0.04 2.03 1.99 1xkmA9 PRO 6 HG3 0.05 0.10 0.08 -0.04 2.03 2.22 1xkmA9 PRO 6 HD2 0.08 0.00 0.21 -0.04 3.68 3.93 1xkmA9 PRO 6 HD3 0.02 0.33 0.18 -0.04 3.65 4.14 1xkmA9 PRO 7 HA 0.04 0.09 0.39 -0.51 4.44 4.45 1xkmA9 PRO 7 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 1xkmA9 PRO 7 HB3 0.02 0.09 0.13 -0.04 2.02 2.22 1xkmA9 PRO 7 HG2 0.02 -0.02 0.11 -0.04 2.03 2.10 1xkmA9 PRO 7 HG3 0.02 0.10 0.10 -0.04 2.03 2.21 1xkmA9 PRO 7 HD2 0.03 0.10 0.27 -0.04 3.68 4.04 1xkmA9 PRO 7 HD3 0.03 0.24 0.24 -0.04 3.65 4.12 1xkmA9 GLY 8 H 0.04 0.16 -0.23 -0.55 8.43 7.85 1xkmA9 GLY 8 HA2 0.01 0.05 0.39 -0.51 4.01 3.95 1xkmA9 GLY 8 HA3 0.04 0.09 0.22 -0.51 4.01 3.85 1xkmA9 PHE 9 H 0.16 0.51 -0.39 -0.55 8.34 8.07 1xkmA9 PHE 9 HA 0.00 0.04 0.47 -0.75 4.62 4.38 1xkmA9 PHE 9 HB2 0.00 -0.01 0.11 -0.04 3.15 3.21 1xkmA9 PHE 9 HB3 0.00 0.22 0.16 -0.04 3.06 3.40 1xkmA9 PHE 9 HD2 0.00 0.00 -0.00 -0.04 7.28 7.24 1xkmA9 PHE 9 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 1xkmA9 PHE 9 HZ 0.00 0.01 -0.04 -0.04 7.32 7.26 1xkmA9 THR 10 H -0.10 0.25 -0.04 -0.55 8.28 7.85 1xkmA9 THR 10 HA -0.56 0.02 0.41 -0.75 4.39 3.52 1xkmA9 THR 10 HB -0.08 0.10 0.16 -0.04 4.32 4.46 1xkmA9 THR 10 HG23 -0.10 -0.00 -0.02 -0.04 1.22 1.06 1xkmA9 ALA 11 H -0.09 0.63 -0.12 -0.55 8.40 8.28 1xkmA9 ALA 11 HA -0.07 0.01 0.41 -0.75 4.34 3.93 1xkmA9 ALA 11 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 1xkmA9 LEU 12 H -0.08 0.67 -0.10 -0.55 8.37 8.32 1xkmA9 LEU 12 HA -0.03 -0.02 0.44 -0.75 4.35 3.98 1xkmA9 LEU 12 HB2 0.00 0.04 0.17 -0.04 1.64 1.81 1xkmA9 LEU 12 HB3 -0.03 0.10 0.25 -0.04 1.64 1.93 1xkmA9 LEU 12 HG 0.01 -0.04 0.03 -0.04 1.64 1.60 1xkmA9 LEU 12 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.93 1xkmA9 LEU 12 HD23 0.03 -0.01 -0.19 -0.04 0.89 0.67 1xkmA9 ILE 13 H -0.27 0.69 -0.04 -0.55 8.25 8.08 1xkmA9 ILE 13 HA -0.08 -0.01 0.43 -0.75 4.18 3.76 1xkmA9 ILE 13 HB -0.37 0.09 0.18 -0.04 1.89 1.76 1xkmA9 ILE 13 HG12 -0.54 0.13 0.06 -0.04 1.49 1.10 1xkmA9 ILE 13 HG13 -0.47 -0.03 -0.01 -0.04 1.21 0.66 1xkmA9 ILE 13 HG23 -0.09 -0.01 -0.08 -0.04 0.93 0.70 1xkmA9 ILE 13 HD13 0.08 -0.01 -0.01 -0.04 0.88 0.89 1xkmA9 LYS 14 H -0.14 0.71 -0.02 -0.55 8.42 8.42 1xkmA9 LYS 14 HA -0.06 -0.01 0.48 -0.75 4.32 3.98 1xkmA9 LYS 14 HB2 -0.07 0.10 0.20 -0.04 1.87 2.06 1xkmA9 LYS 14 HB3 -0.05 -0.05 0.06 -0.04 1.79 1.72 1xkmA9 LYS 14 HG2 -0.06 -0.04 0.06 -0.04 1.46 1.39 1xkmA9 LYS 14 HG3 -0.10 0.10 0.09 -0.04 1.46 1.51 1xkmA9 LYS 14 HD2 -0.06 -0.02 -0.08 -0.04 1.69 1.49 1xkmA9 LYS 14 HD3 -0.04 -0.02 -0.00 -0.04 1.68 1.58 1xkmA9 LYS 14 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1xkmA9 LYS 14 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 1xkmA9 THR 15 H -0.06 0.70 -0.14 -0.55 8.28 8.24 1xkmA9 THR 15 HA -0.02 -0.04 0.48 -0.75 4.39 4.06 1xkmA9 THR 15 HB -0.03 0.11 0.16 -0.04 4.32 4.52 1xkmA9 THR 15 HG23 -0.01 -0.03 0.01 -0.04 1.22 1.15 1xkmA9 LEU 16 H -0.04 0.62 -0.08 -0.55 8.37 8.33 1xkmA9 LEU 16 HA -0.01 -0.01 0.49 -0.75 4.35 4.07 1xkmA9 LEU 16 HB2 -0.02 0.03 0.11 -0.04 1.64 1.72 1xkmA9 LEU 16 HB3 -0.02 0.13 0.18 -0.04 1.64 1.88 1xkmA9 LEU 16 HG -0.00 -0.05 0.06 -0.04 1.64 1.61 1xkmA9 LEU 16 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1xkmA9 LEU 16 HD23 0.00 -0.01 -0.15 -0.04 0.89 0.69 1xkmA9 ARG 17 H -0.03 0.56 -0.13 -0.55 8.46 8.31 1xkmA9 ARG 17 HA -0.01 -0.01 0.60 -0.75 4.34 4.16 1xkmA9 ARG 17 HB2 -0.02 0.12 0.22 -0.04 1.90 2.16 1xkmA9 ARG 17 HB3 -0.02 0.01 0.07 -0.04 1.80 1.82 1xkmA9 ARG 17 HG2 -0.02 0.00 0.04 -0.04 1.67 1.65 1xkmA9 ARG 17 HG3 -0.03 0.17 0.06 -0.04 1.67 1.82 1xkmA9 ARG 17 HD2 -0.03 -0.02 0.05 -0.04 3.22 3.18 1xkmA9 ARG 17 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 1xkmA9 LYS 18 H -0.02 0.56 0.03 -0.55 8.42 8.44 1xkmA9 LYS 18 HA -0.01 0.01 0.46 -0.75 4.32 4.02 1xkmA9 LYS 18 HB2 -0.01 0.09 0.18 -0.04 1.87 2.09 1xkmA9 LYS 18 HB3 -0.01 -0.05 0.10 -0.04 1.79 1.79 1xkmA9 LYS 18 HG2 -0.02 0.22 0.03 -0.04 1.46 1.65 1xkmA9 LYS 18 HG3 -0.02 -0.07 0.01 -0.04 1.46 1.35 1xkmA9 LYS 18 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1xkmA9 LYS 18 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.59 1xkmA9 LYS 18 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1xkmA9 LYS 18 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1xkmA9 CYS 19 H -0.01 0.62 -0.20 -0.55 8.50 8.36 1xkmA9 CYS 19 HA -0.01 0.02 0.49 -0.75 4.58 4.32 1xkmA9 CYS 19 HB2 -0.01 -0.02 0.10 -0.04 2.97 3.00 1xkmA9 CYS 19 HB3 -0.01 0.07 0.17 -0.04 2.97 3.16 1xkmA9 LYS 20 H -0.01 0.51 -0.70 -0.55 8.42 7.66 1xkmA9 LYS 20 HA -0.00 0.05 0.28 -0.75 4.32 3.89 1xkmA9 LYS 20 HB2 -0.00 0.13 -0.03 -0.04 1.87 1.93 1xkmA9 LYS 20 HB3 -0.00 -0.09 0.16 -0.04 1.79 1.81 1xkmA9 LYS 20 HG2 -0.00 -0.08 0.01 -0.04 1.46 1.35 1xkmA9 LYS 20 HG3 -0.00 0.24 -0.08 -0.04 1.46 1.57 1xkmA9 LYS 20 HD2 -0.00 -0.06 -0.03 -0.04 1.69 1.55 1xkmA9 LYS 20 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 1xkmA9 LYS 20 HE2 -0.00 0.18 0.01 -0.04 2.99 3.14 1xkmA9 LYS 20 HE3 -0.00 0.16 -0.18 -0.04 2.99 2.92 1xkmA9 ILE 21 H -0.00 0.37 -0.20 -0.55 8.25 7.87 1xkmA9 ILE 21 HA -0.00 0.11 0.59 -0.75 4.18 4.12 1xkmA9 ILE 21 HB -0.00 0.02 -0.00 -0.04 1.89 1.87 1xkmA9 ILE 21 HG12 -0.00 0.09 -0.15 -0.04 1.49 1.38 1xkmA9 ILE 21 HG13 0.00 -0.09 -0.01 -0.04 1.21 1.07 1xkmA9 ILE 21 HG23 0.00 -0.03 -0.06 -0.04 0.93 0.80 1xkmA9 ILE 21 HD13 0.00 -0.00 -0.11 -0.04 0.88 0.73 1xkmA9 ILE 22 H -0.01 0.24 -0.07 -0.55 8.25 7.86 1xkmA9 ILE 22 HA -0.00 0.22 0.54 -0.75 4.18 4.18 1xkmA9 ILE 22 HB -0.01 -0.01 -0.04 -0.04 1.89 1.79 1xkmA9 ILE 22 HG12 0.00 0.09 -0.11 -0.04 1.49 1.43 1xkmA9 ILE 22 HG13 0.00 -0.06 -0.46 -0.04 1.21 0.66 1xkmA9 ILE 22 HG23 -0.00 -0.00 0.01 -0.04 0.93 0.89 1xkmA9 ILE 22 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77