============================================================================= 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 -1.970 0.323 8.576 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xkmA10 GLU 1 HA -0.01 -0.02 0.10 -0.75 4.29 3.61 1xkmA10 GLU 1 HB2 -0.01 0.00 0.09 -0.04 2.09 2.14 1xkmA10 GLU 1 HB3 -0.01 0.00 0.12 -0.04 1.99 2.06 1xkmA10 GLU 1 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.32 1xkmA10 GLU 1 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 1xkmA10 ASN 2 H -0.01 0.19 0.03 -0.55 8.53 8.20 1xkmA10 ASN 2 HA -0.01 0.10 0.45 -0.75 4.76 4.55 1xkmA10 ASN 2 HB2 -0.00 0.02 0.11 -0.04 2.88 2.97 1xkmA10 ASN 2 HB3 -0.00 -0.02 0.20 -0.04 2.79 2.93 1xkmA10 ASN 2 HD21 -0.00 -0.01 0.02 -0.04 7.03 6.99 1xkmA10 ASN 2 HD22 -0.00 -0.03 -0.05 -0.04 7.74 7.62 1xkmA10 ARG 3 H -0.01 0.63 0.23 -0.55 8.46 8.76 1xkmA10 ARG 3 HA -0.01 0.03 0.81 -0.75 4.34 4.41 1xkmA10 ARG 3 HB2 -0.03 0.04 -0.05 -0.04 1.90 1.82 1xkmA10 ARG 3 HB3 -0.02 -0.01 -0.13 -0.04 1.80 1.61 1xkmA10 ARG 3 HG2 -0.01 -0.02 -0.24 -0.04 1.67 1.36 1xkmA10 ARG 3 HG3 -0.02 0.05 0.09 -0.04 1.67 1.75 1xkmA10 ARG 3 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.12 1xkmA10 ARG 3 HD3 -0.02 -0.04 -0.07 -0.04 3.22 3.05 1xkmA10 GLU 4 H -0.01 0.07 -0.01 -0.55 8.60 8.10 1xkmA10 GLU 4 HA -0.01 0.20 0.74 -0.75 4.29 4.47 1xkmA10 GLU 4 HB2 0.00 -0.04 0.08 -0.04 2.09 2.09 1xkmA10 GLU 4 HB3 0.00 0.03 0.10 -0.04 1.99 2.09 1xkmA10 GLU 4 HG2 0.00 0.00 -0.07 -0.04 2.34 2.23 1xkmA10 GLU 4 HG3 -0.00 0.12 -0.17 -0.04 2.34 2.24 1xkmA10 VAL 5 H 0.00 0.13 -0.03 -0.55 8.24 7.79 1xkmA10 VAL 5 HA -0.03 0.08 0.36 -0.75 4.13 3.79 1xkmA10 VAL 5 HB -0.09 0.21 0.25 -0.04 2.12 2.45 1xkmA10 VAL 5 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.82 1xkmA10 VAL 5 HG23 0.00 -0.02 -0.03 -0.04 0.95 0.87 1xkmA10 PRO 6 HA 0.04 0.18 0.44 -0.51 4.44 4.59 1xkmA10 PRO 6 HB2 0.04 -0.06 0.08 -0.04 2.28 2.30 1xkmA10 PRO 6 HB3 0.03 0.09 0.12 -0.04 2.02 2.21 1xkmA10 PRO 6 HG2 0.07 -0.10 0.08 -0.04 2.03 2.04 1xkmA10 PRO 6 HG3 0.03 0.12 0.07 -0.04 2.03 2.21 1xkmA10 PRO 6 HD2 0.03 0.14 0.18 -0.04 3.68 3.99 1xkmA10 PRO 6 HD3 0.01 0.13 0.12 -0.04 3.65 3.87 1xkmA10 PRO 7 HA 0.04 0.09 0.42 -0.51 4.44 4.48 1xkmA10 PRO 7 HB2 0.02 0.03 0.06 -0.04 2.28 2.35 1xkmA10 PRO 7 HB3 0.01 0.06 0.11 -0.04 2.02 2.17 1xkmA10 PRO 7 HG2 0.02 0.08 0.11 -0.04 2.03 2.20 1xkmA10 PRO 7 HG3 0.02 0.09 0.14 -0.04 2.03 2.24 1xkmA10 PRO 7 HD2 0.03 0.10 0.25 -0.04 3.68 4.01 1xkmA10 PRO 7 HD3 0.03 0.21 0.27 -0.04 3.65 4.12 1xkmA10 GLY 8 H 0.04 0.12 -0.36 -0.55 8.43 7.69 1xkmA10 GLY 8 HA2 0.02 0.05 0.40 -0.51 4.01 3.97 1xkmA10 GLY 8 HA3 0.05 0.09 0.23 -0.51 4.01 3.87 1xkmA10 PHE 9 H 0.18 0.60 -0.24 -0.55 8.34 8.32 1xkmA10 PHE 9 HA 0.00 0.05 0.51 -0.75 4.62 4.43 1xkmA10 PHE 9 HB2 0.00 -0.01 0.09 -0.04 3.15 3.19 1xkmA10 PHE 9 HB3 0.00 0.12 0.07 -0.04 3.06 3.21 1xkmA10 PHE 9 HD2 0.00 -0.00 -0.02 -0.04 7.28 7.22 1xkmA10 PHE 9 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 1xkmA10 PHE 9 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 1xkmA10 THR 10 H -0.01 0.20 -0.07 -0.55 8.28 7.85 1xkmA10 THR 10 HA -0.39 0.04 0.42 -0.75 4.39 3.70 1xkmA10 THR 10 HB -0.05 0.08 0.17 -0.04 4.32 4.48 1xkmA10 THR 10 HG23 -0.07 0.00 -0.01 -0.04 1.22 1.10 1xkmA10 ALA 11 H -0.06 0.65 -0.08 -0.55 8.40 8.36 1xkmA10 ALA 11 HA -0.06 0.01 0.43 -0.75 4.34 3.97 1xkmA10 ALA 11 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 1xkmA10 LEU 12 H -0.06 0.60 -0.13 -0.55 8.37 8.23 1xkmA10 LEU 12 HA -0.03 -0.01 0.55 -0.75 4.35 4.10 1xkmA10 LEU 12 HB2 0.02 0.03 0.17 -0.04 1.64 1.82 1xkmA10 LEU 12 HB3 -0.02 0.11 0.26 -0.04 1.64 1.95 1xkmA10 LEU 12 HG 0.01 -0.04 0.04 -0.04 1.64 1.60 1xkmA10 LEU 12 HD13 0.07 -0.01 -0.00 -0.04 0.93 0.95 1xkmA10 LEU 12 HD23 0.03 -0.01 -0.21 -0.04 0.89 0.66 1xkmA10 ILE 13 H -0.29 0.70 -0.01 -0.55 8.25 8.10 1xkmA10 ILE 13 HA -0.12 -0.00 0.41 -0.75 4.18 3.72 1xkmA10 ILE 13 HB -0.36 0.09 0.18 -0.04 1.89 1.76 1xkmA10 ILE 13 HG12 -0.84 0.13 0.06 -0.04 1.49 0.81 1xkmA10 ILE 13 HG13 -0.74 -0.04 -0.01 -0.04 1.21 0.38 1xkmA10 ILE 13 HG23 -0.13 -0.01 -0.06 -0.04 0.93 0.70 1xkmA10 ILE 13 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.80 1xkmA10 LYS 14 H -0.13 0.67 -0.10 -0.55 8.42 8.31 1xkmA10 LYS 14 HA -0.06 0.01 0.44 -0.75 4.32 3.96 1xkmA10 LYS 14 HB2 -0.07 0.03 0.11 -0.04 1.87 1.91 1xkmA10 LYS 14 HB3 -0.05 0.06 0.19 -0.04 1.79 1.95 1xkmA10 LYS 14 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.39 1xkmA10 LYS 14 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.34 1xkmA10 LYS 14 HD2 -0.03 0.01 -0.08 -0.04 1.69 1.54 1xkmA10 LYS 14 HD3 -0.03 -0.02 -0.41 -0.04 1.68 1.19 1xkmA10 LYS 14 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 1xkmA10 LYS 14 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1xkmA10 THR 15 H -0.05 0.71 -0.00 -0.55 8.28 8.39 1xkmA10 THR 15 HA -0.02 -0.01 0.48 -0.75 4.39 4.08 1xkmA10 THR 15 HB -0.01 -0.05 0.07 -0.04 4.32 4.28 1xkmA10 THR 15 HG23 -0.02 -0.01 0.06 -0.04 1.22 1.22 1xkmA10 LEU 16 H -0.04 0.73 -0.11 -0.55 8.37 8.40 1xkmA10 LEU 16 HA -0.01 -0.03 0.49 -0.75 4.35 4.05 1xkmA10 LEU 16 HB2 -0.02 0.01 0.09 -0.04 1.64 1.68 1xkmA10 LEU 16 HB3 -0.03 0.09 0.16 -0.04 1.64 1.82 1xkmA10 LEU 16 HG -0.00 -0.04 0.03 -0.04 1.64 1.58 1xkmA10 LEU 16 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 1xkmA10 LEU 16 HD23 -0.01 0.00 -0.19 -0.04 0.89 0.65 1xkmA10 ARG 17 H -0.04 0.69 -0.06 -0.55 8.46 8.50 1xkmA10 ARG 17 HA -0.02 0.05 0.37 -0.75 4.34 3.98 1xkmA10 ARG 17 HB2 -0.03 -0.04 0.10 -0.04 1.90 1.89 1xkmA10 ARG 17 HB3 -0.03 0.08 0.19 -0.04 1.80 2.00 1xkmA10 ARG 17 HG2 -0.02 0.09 -0.05 -0.04 1.67 1.65 1xkmA10 ARG 17 HG3 -0.02 -0.09 -0.03 -0.04 1.67 1.49 1xkmA10 ARG 17 HD2 -0.02 -0.06 -0.07 -0.04 3.22 3.02 1xkmA10 ARG 17 HD3 -0.02 0.10 -0.43 -0.04 3.22 2.82 1xkmA10 LYS 18 H -0.02 0.57 -0.16 -0.55 8.42 8.25 1xkmA10 LYS 18 HA -0.01 0.04 0.52 -0.75 4.32 4.11 1xkmA10 LYS 18 HB2 -0.02 -0.03 0.10 -0.04 1.87 1.88 1xkmA10 LYS 18 HB3 -0.01 0.07 0.21 -0.04 1.79 2.02 1xkmA10 LYS 18 HG2 -0.01 0.02 -0.16 -0.04 1.46 1.26 1xkmA10 LYS 18 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.42 1xkmA10 LYS 18 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1xkmA10 LYS 18 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1xkmA10 LYS 18 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 1xkmA10 LYS 18 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 1xkmA10 CYS 19 H -0.01 0.70 0.04 -0.55 8.50 8.68 1xkmA10 CYS 19 HA -0.01 -0.05 0.38 -0.75 4.58 4.15 1xkmA10 CYS 19 HB2 -0.01 -0.01 0.15 -0.04 2.97 3.07 1xkmA10 CYS 19 HB3 -0.01 0.12 0.22 -0.04 2.97 3.25 1xkmA10 LYS 20 H -0.01 0.67 -0.26 -0.55 8.42 8.27 1xkmA10 LYS 20 HA -0.00 -0.05 0.43 -0.75 4.32 3.94 1xkmA10 LYS 20 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.83 1xkmA10 LYS 20 HB3 -0.01 0.25 0.04 -0.04 1.79 2.03 1xkmA10 LYS 20 HG2 -0.00 -0.07 0.01 -0.04 1.46 1.35 1xkmA10 LYS 20 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 1xkmA10 LYS 20 HD2 -0.00 -0.07 0.06 -0.04 1.69 1.63 1xkmA10 LYS 20 HD3 -0.00 0.00 0.15 -0.04 1.68 1.79 1xkmA10 LYS 20 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 1xkmA10 LYS 20 HE3 -0.00 0.04 -0.00 -0.04 2.99 2.99 1xkmA10 ILE 21 H -0.01 0.58 -0.55 -0.55 8.25 7.72 1xkmA10 ILE 21 HA -0.01 0.04 0.41 -0.75 4.18 3.87 1xkmA10 ILE 21 HB -0.00 0.06 0.22 -0.04 1.89 2.12 1xkmA10 ILE 21 HG12 -0.00 0.08 -0.37 -0.04 1.49 1.16 1xkmA10 ILE 21 HG13 -0.00 -0.11 -0.04 -0.04 1.21 1.02 1xkmA10 ILE 21 HG23 -0.00 -0.04 -0.03 -0.04 0.93 0.82 1xkmA10 ILE 21 HD13 -0.00 0.02 0.03 -0.04 0.88 0.88 1xkmA10 ILE 22 H -0.00 0.64 -0.16 -0.55 8.25 8.17 1xkmA10 ILE 22 HA -0.01 0.13 0.57 -0.75 4.18 4.13 1xkmA10 ILE 22 HB -0.00 -0.04 0.06 -0.04 1.89 1.87 1xkmA10 ILE 22 HG12 -0.00 0.20 0.13 -0.04 1.49 1.77 1xkmA10 ILE 22 HG13 -0.00 -0.02 0.04 -0.04 1.21 1.18 1xkmA10 ILE 22 HG23 -0.00 0.00 -0.02 -0.04 0.93 0.87 1xkmA10 ILE 22 HD13 -0.00 -0.02 0.04 -0.04 0.88 0.85