============================================================================= 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 -2.287 0.485 8.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xkmA12 GLU 1 HA 0.02 0.02 0.01 -0.75 4.29 3.58 1xkmA12 GLU 1 HB2 0.01 -0.04 0.01 -0.04 2.09 2.04 1xkmA12 GLU 1 HB3 0.01 0.05 -0.06 -0.04 1.99 1.94 1xkmA12 GLU 1 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 1xkmA12 GLU 1 HG3 0.02 -0.08 0.06 -0.04 2.34 2.29 1xkmA12 ASN 2 H 0.01 0.17 0.02 -0.55 8.53 8.19 1xkmA12 ASN 2 HA 0.00 0.06 0.43 -0.75 4.76 4.50 1xkmA12 ASN 2 HB2 0.00 0.01 0.05 -0.04 2.88 2.90 1xkmA12 ASN 2 HB3 0.01 0.01 0.11 -0.04 2.79 2.88 1xkmA12 ASN 2 HD21 0.01 0.01 0.02 -0.04 7.03 7.02 1xkmA12 ASN 2 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 1xkmA12 ARG 3 H 0.01 0.12 -0.11 -0.55 8.46 7.93 1xkmA12 ARG 3 HA 0.00 0.12 0.51 -0.75 4.34 4.22 1xkmA12 ARG 3 HB2 0.01 0.03 0.17 -0.04 1.90 2.07 1xkmA12 ARG 3 HB3 0.01 0.01 0.13 -0.04 1.80 1.90 1xkmA12 ARG 3 HG2 0.01 -0.06 0.00 -0.04 1.67 1.58 1xkmA12 ARG 3 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 1xkmA12 ARG 3 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.15 1xkmA12 ARG 3 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1xkmA12 GLU 4 H 0.00 0.60 -0.19 -0.55 8.60 8.47 1xkmA12 GLU 4 HA -0.01 0.05 0.33 -0.75 4.29 3.90 1xkmA12 GLU 4 HB2 -0.01 0.05 -0.22 -0.04 2.09 1.88 1xkmA12 GLU 4 HB3 -0.02 -0.01 -0.03 -0.04 1.99 1.89 1xkmA12 GLU 4 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 1xkmA12 GLU 4 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23 1xkmA12 VAL 5 H 0.00 0.57 0.46 -0.55 8.24 8.73 1xkmA12 VAL 5 HA -0.02 0.08 0.59 -0.75 4.13 4.02 1xkmA12 VAL 5 HB 0.04 0.02 0.16 -0.04 2.12 2.29 1xkmA12 VAL 5 HG13 0.11 -0.02 -0.09 -0.04 0.97 0.93 1xkmA12 VAL 5 HG23 -0.05 -0.01 0.04 -0.04 0.95 0.89 1xkmA12 PRO 6 HA 0.04 0.35 0.47 -0.51 4.44 4.79 1xkmA12 PRO 6 HB2 0.05 -0.16 0.05 -0.04 2.28 2.18 1xkmA12 PRO 6 HB3 0.03 0.15 0.08 -0.04 2.02 2.24 1xkmA12 PRO 6 HG2 0.11 -0.22 0.12 -0.04 2.03 1.99 1xkmA12 PRO 6 HG3 0.04 0.10 0.09 -0.04 2.03 2.22 1xkmA12 PRO 6 HD2 0.04 0.01 0.26 -0.04 3.68 3.95 1xkmA12 PRO 6 HD3 0.01 0.42 0.32 -0.04 3.65 4.35 1xkmA12 PRO 7 HA 0.04 0.07 0.46 -0.51 4.44 4.50 1xkmA12 PRO 7 HB2 0.02 0.01 0.05 -0.04 2.28 2.32 1xkmA12 PRO 7 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1xkmA12 PRO 7 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 1xkmA12 PRO 7 HG3 0.02 0.06 0.11 -0.04 2.03 2.18 1xkmA12 PRO 7 HD2 0.03 0.10 0.24 -0.04 3.68 4.00 1xkmA12 PRO 7 HD3 0.03 0.33 0.23 -0.04 3.65 4.21 1xkmA12 GLY 8 H 0.04 0.17 -0.31 -0.55 8.43 7.79 1xkmA12 GLY 8 HA2 0.02 0.04 0.37 -0.51 4.01 3.94 1xkmA12 GLY 8 HA3 0.05 0.10 0.21 -0.51 4.01 3.86 1xkmA12 PHE 9 H 0.18 0.59 -0.32 -0.55 8.34 8.24 1xkmA12 PHE 9 HA 0.00 0.04 0.52 -0.75 4.62 4.43 1xkmA12 PHE 9 HB2 0.00 0.00 0.12 -0.04 3.15 3.23 1xkmA12 PHE 9 HB3 0.00 0.18 0.15 -0.04 3.06 3.34 1xkmA12 PHE 9 HD2 0.00 0.00 -0.00 -0.04 7.28 7.24 1xkmA12 PHE 9 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 1xkmA12 PHE 9 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 1xkmA12 THR 10 H -0.02 0.24 -0.04 -0.55 8.28 7.92 1xkmA12 THR 10 HA -0.43 0.03 0.42 -0.75 4.39 3.66 1xkmA12 THR 10 HB -0.05 0.09 0.16 -0.04 4.32 4.48 1xkmA12 THR 10 HG23 -0.08 -0.00 -0.01 -0.04 1.22 1.08 1xkmA12 ALA 11 H -0.06 0.67 -0.10 -0.55 8.40 8.37 1xkmA12 ALA 11 HA -0.06 0.01 0.42 -0.75 4.34 3.97 1xkmA12 ALA 11 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 1xkmA12 LEU 12 H -0.05 0.63 -0.13 -0.55 8.37 8.27 1xkmA12 LEU 12 HA -0.02 -0.02 0.53 -0.75 4.35 4.08 1xkmA12 LEU 12 HB2 0.02 0.03 0.18 -0.04 1.64 1.83 1xkmA12 LEU 12 HB3 -0.00 0.11 0.27 -0.04 1.64 1.98 1xkmA12 LEU 12 HG 0.01 -0.05 0.03 -0.04 1.64 1.59 1xkmA12 LEU 12 HD13 0.07 -0.01 0.00 -0.04 0.93 0.95 1xkmA12 LEU 12 HD23 0.04 -0.01 -0.20 -0.04 0.89 0.68 1xkmA12 ILE 13 H -0.25 0.71 -0.02 -0.55 8.25 8.13 1xkmA12 ILE 13 HA -0.11 -0.02 0.40 -0.75 4.18 3.70 1xkmA12 ILE 13 HB -0.37 0.11 0.21 -0.04 1.89 1.81 1xkmA12 ILE 13 HG12 -0.63 0.09 0.07 -0.04 1.49 0.98 1xkmA12 ILE 13 HG13 -0.90 -0.05 -0.02 -0.04 1.21 0.20 1xkmA12 ILE 13 HG23 -0.14 -0.01 -0.08 -0.04 0.93 0.65 1xkmA12 ILE 13 HD13 -0.02 -0.01 0.01 -0.04 0.88 0.81 1xkmA12 LYS 14 H -0.12 0.68 -0.08 -0.55 8.42 8.34 1xkmA12 LYS 14 HA -0.06 0.01 0.43 -0.75 4.32 3.95 1xkmA12 LYS 14 HB2 -0.06 0.06 0.20 -0.04 1.87 2.03 1xkmA12 LYS 14 HB3 -0.04 -0.04 0.01 -0.04 1.79 1.68 1xkmA12 LYS 14 HG2 -0.05 -0.03 0.02 -0.04 1.46 1.35 1xkmA12 LYS 14 HG3 -0.09 0.10 0.07 -0.04 1.46 1.50 1xkmA12 LYS 14 HD2 -0.05 -0.04 -0.05 -0.04 1.69 1.51 1xkmA12 LYS 14 HD3 -0.05 -0.03 -0.15 -0.04 1.68 1.41 1xkmA12 LYS 14 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1xkmA12 LYS 14 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1xkmA12 THR 15 H -0.05 0.72 0.00 -0.55 8.28 8.41 1xkmA12 THR 15 HA -0.02 -0.02 0.44 -0.75 4.39 4.03 1xkmA12 THR 15 HB -0.01 -0.05 0.06 -0.04 4.32 4.28 1xkmA12 THR 15 HG23 -0.02 -0.01 0.06 -0.04 1.22 1.21 1xkmA12 LEU 16 H -0.03 0.73 -0.11 -0.55 8.37 8.42 1xkmA12 LEU 16 HA -0.01 -0.03 0.50 -0.75 4.35 4.05 1xkmA12 LEU 16 HB2 -0.01 0.01 0.10 -0.04 1.64 1.69 1xkmA12 LEU 16 HB3 -0.03 0.10 0.18 -0.04 1.64 1.85 1xkmA12 LEU 16 HG -0.00 -0.05 0.01 -0.04 1.64 1.56 1xkmA12 LEU 16 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 1xkmA12 LEU 16 HD23 -0.01 -0.00 -0.21 -0.04 0.89 0.63 1xkmA12 ARG 17 H -0.03 0.70 0.00 -0.55 8.46 8.58 1xkmA12 ARG 17 HA -0.02 0.02 0.30 -0.75 4.34 3.89 1xkmA12 ARG 17 HB2 -0.03 -0.05 0.10 -0.04 1.90 1.88 1xkmA12 ARG 17 HB3 -0.03 0.07 0.18 -0.04 1.80 1.98 1xkmA12 ARG 17 HG2 -0.02 0.16 -0.07 -0.04 1.67 1.70 1xkmA12 ARG 17 HG3 -0.02 -0.10 -0.04 -0.04 1.67 1.47 1xkmA12 ARG 17 HD2 -0.02 -0.07 -0.07 -0.04 3.22 3.01 1xkmA12 ARG 17 HD3 -0.02 0.09 -0.42 -0.04 3.22 2.82 1xkmA12 LYS 18 H -0.02 0.63 -0.20 -0.55 8.42 8.28 1xkmA12 LYS 18 HA -0.01 0.04 0.51 -0.75 4.32 4.10 1xkmA12 LYS 18 HB2 -0.02 0.06 0.18 -0.04 1.87 2.05 1xkmA12 LYS 18 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.70 1xkmA12 LYS 18 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.38 1xkmA12 LYS 18 HG3 -0.02 0.12 0.02 -0.04 1.46 1.54 1xkmA12 LYS 18 HD2 -0.02 -0.02 -0.15 -0.04 1.69 1.46 1xkmA12 LYS 18 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.56 1xkmA12 LYS 18 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.90 1xkmA12 LYS 18 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1xkmA12 CYS 19 H -0.01 0.71 0.06 -0.55 8.50 8.71 1xkmA12 CYS 19 HA -0.01 -0.05 0.43 -0.75 4.58 4.20 1xkmA12 CYS 19 HB2 -0.01 -0.04 0.16 -0.04 2.97 3.03 1xkmA12 CYS 19 HB3 -0.01 0.10 0.23 -0.04 2.97 3.24 1xkmA12 LYS 20 H -0.01 0.70 -0.19 -0.55 8.42 8.37 1xkmA12 LYS 20 HA -0.00 -0.01 0.51 -0.75 4.32 4.06 1xkmA12 LYS 20 HB2 -0.01 0.18 0.00 -0.04 1.87 2.00 1xkmA12 LYS 20 HB3 -0.00 -0.12 0.12 -0.04 1.79 1.75 1xkmA12 LYS 20 HG2 -0.00 0.13 0.01 -0.04 1.46 1.55 1xkmA12 LYS 20 HG3 -0.00 -0.08 -0.04 -0.04 1.46 1.30 1xkmA12 LYS 20 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.58 1xkmA12 LYS 20 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.66 1xkmA12 LYS 20 HE2 -0.00 0.06 -0.34 -0.04 2.99 2.67 1xkmA12 LYS 20 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.85 1xkmA12 ILE 21 H -0.01 0.51 -0.64 -0.55 8.25 7.56 1xkmA12 ILE 21 HA -0.01 0.05 0.41 -0.75 4.18 3.88 1xkmA12 ILE 21 HB -0.00 0.05 0.13 -0.04 1.89 2.03 1xkmA12 ILE 21 HG12 -0.00 0.09 -0.35 -0.04 1.49 1.19 1xkmA12 ILE 21 HG13 -0.00 -0.10 -0.05 -0.04 1.21 1.01 1xkmA12 ILE 21 HG23 -0.00 -0.04 -0.04 -0.04 0.93 0.80 1xkmA12 ILE 21 HD13 -0.00 0.03 0.04 -0.04 0.88 0.91 1xkmA12 ILE 22 H -0.00 0.66 -0.00 -0.55 8.25 8.35 1xkmA12 ILE 22 HA -0.00 0.05 0.32 -0.75 4.18 3.79 1xkmA12 ILE 22 HB -0.00 0.05 0.07 -0.04 1.89 1.96 1xkmA12 ILE 22 HG12 -0.00 -0.03 0.02 -0.04 1.49 1.44 1xkmA12 ILE 22 HG13 -0.00 0.10 0.12 -0.04 1.21 1.38 1xkmA12 ILE 22 HG23 -0.00 -0.02 0.03 -0.04 0.93 0.90 1xkmA12 ILE 22 HD13 -0.00 -0.02 0.04 -0.04 0.88 0.86