============================================================================= 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 -2.397 0.663 8.596 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xkmA22 GLU 1 HA -0.01 -0.09 0.18 -0.75 4.29 3.62 1xkmA22 GLU 1 HB2 -0.01 0.00 0.04 -0.04 2.09 2.08 1xkmA22 GLU 1 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.95 1xkmA22 GLU 1 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.29 1xkmA22 GLU 1 HG3 -0.00 0.02 -0.16 -0.04 2.34 2.16 1xkmA22 ASN 2 H -0.01 0.07 0.05 -0.55 8.53 8.10 1xkmA22 ASN 2 HA -0.01 -0.05 0.32 -0.75 4.76 4.27 1xkmA22 ASN 2 HB2 -0.00 -0.03 0.01 -0.04 2.88 2.82 1xkmA22 ASN 2 HB3 -0.01 0.14 -0.20 -0.04 2.79 2.69 1xkmA22 ASN 2 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.97 1xkmA22 ASN 2 HD22 -0.00 -0.02 0.00 -0.04 7.74 7.68 1xkmA22 ARG 3 H -0.01 0.07 -0.17 -0.55 8.46 7.80 1xkmA22 ARG 3 HA -0.02 0.10 0.69 -0.75 4.34 4.35 1xkmA22 ARG 3 HB2 -0.02 -0.02 -0.13 -0.04 1.90 1.69 1xkmA22 ARG 3 HB3 -0.03 0.00 0.08 -0.04 1.80 1.81 1xkmA22 ARG 3 HG2 -0.02 -0.08 -0.02 -0.04 1.67 1.51 1xkmA22 ARG 3 HG3 -0.02 0.27 -0.39 -0.04 1.67 1.49 1xkmA22 ARG 3 HD2 -0.02 0.18 -0.09 -0.04 3.22 3.26 1xkmA22 ARG 3 HD3 -0.02 -0.09 -0.04 -0.04 3.22 3.03 1xkmA22 GLU 4 H -0.01 0.11 -0.08 -0.55 8.60 8.08 1xkmA22 GLU 4 HA -0.01 0.16 0.59 -0.75 4.29 4.27 1xkmA22 GLU 4 HB2 0.00 -0.01 0.15 -0.04 2.09 2.19 1xkmA22 GLU 4 HB3 0.00 0.04 0.13 -0.04 1.99 2.13 1xkmA22 GLU 4 HG2 -0.00 -0.01 -0.06 -0.04 2.34 2.22 1xkmA22 GLU 4 HG3 0.00 0.03 -0.00 -0.04 2.34 2.33 1xkmA22 VAL 5 H 0.01 0.18 0.11 -0.55 8.24 7.99 1xkmA22 VAL 5 HA -0.02 0.20 0.63 -0.75 4.13 4.18 1xkmA22 VAL 5 HB 0.00 0.13 -0.14 -0.04 2.12 2.07 1xkmA22 VAL 5 HG13 0.05 -0.02 -0.03 -0.04 0.97 0.93 1xkmA22 VAL 5 HG23 0.13 0.00 -0.04 -0.04 0.95 1.00 1xkmA22 PRO 6 HA 0.04 0.21 0.74 -0.51 4.44 4.92 1xkmA22 PRO 6 HB2 0.05 -0.10 0.05 -0.04 2.28 2.25 1xkmA22 PRO 6 HB3 0.03 0.11 0.09 -0.04 2.02 2.21 1xkmA22 PRO 6 HG2 0.11 -0.15 0.11 -0.04 2.03 2.05 1xkmA22 PRO 6 HG3 0.03 0.13 0.05 -0.04 2.03 2.20 1xkmA22 PRO 6 HD2 0.01 0.13 0.22 -0.04 3.68 4.00 1xkmA22 PRO 6 HD3 -0.01 0.20 0.05 -0.04 3.65 3.86 1xkmA22 PRO 7 HA 0.05 0.09 0.43 -0.51 4.44 4.50 1xkmA22 PRO 7 HB2 0.02 0.05 0.04 -0.04 2.28 2.35 1xkmA22 PRO 7 HB3 0.02 0.09 0.14 -0.04 2.02 2.22 1xkmA22 PRO 7 HG2 0.02 0.00 0.10 -0.04 2.03 2.12 1xkmA22 PRO 7 HG3 0.02 0.11 0.11 -0.04 2.03 2.22 1xkmA22 PRO 7 HD2 0.03 0.10 0.28 -0.04 3.68 4.05 1xkmA22 PRO 7 HD3 0.03 0.24 0.26 -0.04 3.65 4.14 1xkmA22 GLY 8 H 0.05 0.15 -0.24 -0.55 8.43 7.85 1xkmA22 GLY 8 HA2 0.03 0.06 0.41 -0.51 4.01 4.00 1xkmA22 GLY 8 HA3 0.05 0.10 0.22 -0.51 4.01 3.87 1xkmA22 PHE 9 H 0.18 0.49 -0.40 -0.55 8.34 8.06 1xkmA22 PHE 9 HA 0.00 0.06 0.50 -0.75 4.62 4.43 1xkmA22 PHE 9 HB2 0.00 -0.00 0.13 -0.04 3.15 3.24 1xkmA22 PHE 9 HB3 0.00 0.15 0.17 -0.04 3.06 3.34 1xkmA22 PHE 9 HD2 0.00 -0.01 0.01 -0.04 7.28 7.24 1xkmA22 PHE 9 HE2 0.00 0.01 -0.03 -0.04 7.38 7.33 1xkmA22 PHE 9 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 1xkmA22 THR 10 H 0.00 0.21 -0.03 -0.55 8.28 7.91 1xkmA22 THR 10 HA -0.38 0.04 0.40 -0.75 4.39 3.69 1xkmA22 THR 10 HB -0.05 0.08 0.13 -0.04 4.32 4.45 1xkmA22 THR 10 HG23 -0.09 -0.00 0.01 -0.04 1.22 1.10 1xkmA22 ALA 11 H -0.04 0.58 -0.12 -0.55 8.40 8.27 1xkmA22 ALA 11 HA -0.04 0.01 0.46 -0.75 4.34 4.02 1xkmA22 ALA 11 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1xkmA22 LEU 12 H -0.02 0.65 -0.11 -0.55 8.37 8.35 1xkmA22 LEU 12 HA -0.01 -0.03 0.46 -0.75 4.35 4.02 1xkmA22 LEU 12 HB2 0.04 0.02 0.16 -0.04 1.64 1.82 1xkmA22 LEU 12 HB3 0.05 0.10 0.24 -0.04 1.64 1.99 1xkmA22 LEU 12 HG 0.02 -0.06 0.04 -0.04 1.64 1.60 1xkmA22 LEU 12 HD13 0.07 -0.01 -0.00 -0.04 0.93 0.94 1xkmA22 LEU 12 HD23 0.07 -0.00 -0.19 -0.04 0.89 0.72 1xkmA22 ILE 13 H -0.23 0.71 -0.03 -0.55 8.25 8.15 1xkmA22 ILE 13 HA -0.10 -0.01 0.40 -0.75 4.18 3.71 1xkmA22 ILE 13 HB -0.34 0.08 0.19 -0.04 1.89 1.78 1xkmA22 ILE 13 HG12 -0.78 0.12 0.04 -0.04 1.49 0.83 1xkmA22 ILE 13 HG13 -0.81 -0.04 -0.02 -0.04 1.21 0.30 1xkmA22 ILE 13 HG23 -0.14 -0.01 -0.08 -0.04 0.93 0.66 1xkmA22 ILE 13 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.78 1xkmA22 LYS 14 H -0.11 0.63 -0.06 -0.55 8.42 8.32 1xkmA22 LYS 14 HA -0.05 0.01 0.45 -0.75 4.32 3.97 1xkmA22 LYS 14 HB2 -0.05 0.07 0.20 -0.04 1.87 2.06 1xkmA22 LYS 14 HB3 -0.04 -0.04 0.03 -0.04 1.79 1.71 1xkmA22 LYS 14 HG2 -0.06 -0.03 0.04 -0.04 1.46 1.37 1xkmA22 LYS 14 HG3 -0.08 0.15 0.08 -0.04 1.46 1.57 1xkmA22 LYS 14 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.61 1xkmA22 LYS 14 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 1xkmA22 LYS 14 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 1xkmA22 LYS 14 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1xkmA22 THR 15 H -0.04 0.69 0.01 -0.55 8.28 8.40 1xkmA22 THR 15 HA -0.02 -0.01 0.42 -0.75 4.39 4.03 1xkmA22 THR 15 HB -0.01 -0.04 0.04 -0.04 4.32 4.27 1xkmA22 THR 15 HG23 -0.01 -0.00 0.05 -0.04 1.22 1.21 1xkmA22 LEU 16 H -0.03 0.76 -0.05 -0.55 8.37 8.50 1xkmA22 LEU 16 HA -0.01 -0.04 0.47 -0.75 4.35 4.02 1xkmA22 LEU 16 HB2 -0.01 0.04 0.10 -0.04 1.64 1.73 1xkmA22 LEU 16 HB3 -0.02 0.10 0.16 -0.04 1.64 1.84 1xkmA22 LEU 16 HG 0.00 -0.06 0.02 -0.04 1.64 1.57 1xkmA22 LEU 16 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 1xkmA22 LEU 16 HD23 -0.00 -0.01 -0.22 -0.04 0.89 0.61 1xkmA22 ARG 17 H -0.03 0.70 -0.07 -0.55 8.46 8.50 1xkmA22 ARG 17 HA -0.01 -0.06 0.36 -0.75 4.34 3.87 1xkmA22 ARG 17 HB2 -0.03 0.05 0.14 -0.04 1.90 2.01 1xkmA22 ARG 17 HB3 -0.03 0.07 0.17 -0.04 1.80 1.98 1xkmA22 ARG 17 HG2 -0.02 -0.04 -0.01 -0.04 1.67 1.56 1xkmA22 ARG 17 HG3 -0.01 0.01 -0.05 -0.04 1.67 1.57 1xkmA22 ARG 17 HD2 -0.01 -0.07 -0.04 -0.04 3.22 3.06 1xkmA22 ARG 17 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1xkmA22 LYS 18 H -0.02 0.65 -0.07 -0.55 8.42 8.43 1xkmA22 LYS 18 HA -0.01 -0.00 0.44 -0.75 4.32 3.99 1xkmA22 LYS 18 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.91 1xkmA22 LYS 18 HB3 -0.01 0.07 0.18 -0.04 1.79 1.99 1xkmA22 LYS 18 HG2 -0.01 0.02 -0.15 -0.04 1.46 1.28 1xkmA22 LYS 18 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.44 1xkmA22 LYS 18 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.61 1xkmA22 LYS 18 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 1xkmA22 LYS 18 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.90 1xkmA22 LYS 18 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1xkmA22 CYS 19 H -0.01 0.67 -0.05 -0.55 8.50 8.56 1xkmA22 CYS 19 HA -0.00 -0.02 0.45 -0.75 4.58 4.25 1xkmA22 CYS 19 HB2 -0.00 -0.02 0.12 -0.04 2.97 3.02 1xkmA22 CYS 19 HB3 -0.00 0.08 0.21 -0.04 2.97 3.22 1xkmA22 LYS 20 H -0.01 0.72 0.00 -0.55 8.42 8.59 1xkmA22 LYS 20 HA -0.00 0.04 0.47 -0.75 4.32 4.07 1xkmA22 LYS 20 HB2 -0.00 0.10 -0.00 -0.04 1.87 1.92 1xkmA22 LYS 20 HB3 -0.00 -0.15 -0.01 -0.04 1.79 1.59 1xkmA22 LYS 20 HG2 -0.00 0.10 0.05 -0.04 1.46 1.57 1xkmA22 LYS 20 HG3 0.00 -0.06 -0.03 -0.04 1.46 1.34 1xkmA22 LYS 20 HD2 0.00 0.04 -0.09 -0.04 1.69 1.60 1xkmA22 LYS 20 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1xkmA22 LYS 20 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 1xkmA22 LYS 20 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 1xkmA22 ILE 21 H -0.01 0.67 -0.10 -0.55 8.25 8.26 1xkmA22 ILE 21 HA -0.01 0.10 0.39 -0.75 4.18 3.91 1xkmA22 ILE 21 HB -0.00 0.07 0.20 -0.04 1.89 2.11 1xkmA22 ILE 21 HG12 -0.00 0.10 -0.43 -0.04 1.49 1.11 1xkmA22 ILE 21 HG13 -0.00 -0.08 -0.06 -0.04 1.21 1.02 1xkmA22 ILE 21 HG23 -0.00 -0.03 -0.05 -0.04 0.93 0.81 1xkmA22 ILE 21 HD13 -0.01 0.01 0.05 -0.04 0.88 0.89 1xkmA22 ILE 22 H -0.00 0.70 -0.16 -0.55 8.25 8.24 1xkmA22 ILE 22 HA -0.00 0.10 0.41 -0.75 4.18 3.94 1xkmA22 ILE 22 HB 0.00 0.04 0.06 -0.04 1.89 1.95 1xkmA22 ILE 22 HG12 -0.00 0.14 0.11 -0.04 1.49 1.70 1xkmA22 ILE 22 HG13 -0.00 -0.03 0.04 -0.04 1.21 1.18 1xkmA22 ILE 22 HG23 0.00 -0.01 0.03 -0.04 0.93 0.90 1xkmA22 ILE 22 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.77