============================================================================= 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 3 1.000 -17.243 11.560 -12.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1foxA31 MET 1 HA 0.04 -0.03 0.14 -0.75 4.52 3.91 1foxA31 MET 1 HB2 0.08 -0.06 0.06 -0.04 2.15 2.19 1foxA31 MET 1 HB3 0.05 -0.01 0.03 -0.04 2.03 2.06 1foxA31 MET 1 HG2 0.07 0.01 -0.26 -0.04 2.63 2.40 1foxA31 MET 1 HG3 0.16 -0.04 -0.19 -0.04 2.56 2.45 1foxA31 MET 1 HE3 0.01 -0.00 -0.05 -0.04 2.10 2.01 1foxA31 THR 2 H 0.09 0.14 0.04 -0.55 8.28 7.99 1foxA31 THR 2 HA 0.10 0.06 0.61 -0.75 4.39 4.42 1foxA31 THR 2 HB 0.04 0.09 -0.16 -0.04 4.32 4.26 1foxA31 THR 2 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.13 1foxA31 PHE 3 H 0.26 0.13 0.10 -0.55 8.34 8.27 1foxA31 PHE 3 HA 0.00 -0.01 0.59 -0.75 4.62 4.44 1foxA31 PHE 3 HB2 0.00 -0.01 0.18 -0.04 3.15 3.28 1foxA31 PHE 3 HB3 0.00 0.02 0.03 -0.04 3.06 3.07 1foxA31 PHE 3 HD2 0.00 -0.02 -0.09 -0.04 7.28 7.13 1foxA31 PHE 3 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.31 1foxA31 PHE 3 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1foxA31 ILE 4 H -0.14 0.05 0.19 -0.55 8.25 7.81 1foxA31 ILE 4 HA -0.05 -0.07 0.38 -0.75 4.18 3.69 1foxA31 ILE 4 HB 0.04 0.27 0.16 -0.04 1.89 2.32 1foxA31 ILE 4 HG12 -0.04 -0.03 -0.05 -0.04 1.49 1.33 1foxA31 ILE 4 HG13 0.01 -0.23 -0.62 -0.04 1.21 0.33 1foxA31 ILE 4 HG23 -0.00 0.02 0.06 -0.04 0.93 0.97 1foxA31 ILE 4 HD13 0.07 0.01 -0.09 -0.04 0.88 0.83 1foxA31 THR 5 H -0.01 0.05 0.09 -0.55 8.28 7.86 1foxA31 THR 5 HA 0.01 0.21 0.79 -0.75 4.39 4.65 1foxA31 THR 5 HB 0.00 -0.13 0.17 -0.04 4.32 4.32 1foxA31 THR 5 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 1foxA31 LYS 6 H 0.01 0.03 0.11 -0.55 8.42 8.00 1foxA31 LYS 6 HA 0.01 0.04 0.35 -0.75 4.32 3.97 1foxA31 LYS 6 HB2 0.00 -0.06 0.13 -0.04 1.87 1.91 1foxA31 LYS 6 HB3 0.00 0.10 0.09 -0.04 1.79 1.95 1foxA31 LYS 6 HG2 0.01 0.01 0.09 -0.04 1.46 1.53 1foxA31 LYS 6 HG3 0.01 -0.02 0.07 -0.04 1.46 1.47 1foxA31 LYS 6 HD2 0.00 -0.01 0.03 -0.04 1.69 1.68 1foxA31 LYS 6 HD3 0.00 0.03 0.06 -0.04 1.68 1.73 1foxA31 LYS 6 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1foxA31 LYS 6 HE3 0.00 -0.01 0.02 -0.04 2.99 2.95 1foxA31 THR 7 H 0.01 0.03 0.17 -0.55 8.28 7.94 1foxA31 THR 7 HA 0.00 0.04 0.39 -0.75 4.39 4.08 1foxA31 THR 7 HB 0.00 0.05 0.09 -0.04 4.32 4.43 1foxA31 THR 7 HG23 0.01 -0.01 0.11 -0.04 1.22 1.28 1foxA31 PRO 8 HA -0.00 0.18 0.47 -0.51 4.44 4.58 1foxA31 PRO 8 HB2 -0.00 -0.25 0.09 -0.04 2.28 2.08 1foxA31 PRO 8 HB3 -0.00 0.09 0.11 -0.04 2.02 2.18 1foxA31 PRO 8 HG2 0.00 -0.06 0.04 -0.04 2.03 1.97 1foxA31 PRO 8 HG3 -0.00 0.08 0.07 -0.04 2.03 2.14 1foxA31 PRO 8 HD2 0.00 0.10 0.19 -0.04 3.68 3.93 1foxA31 PRO 8 HD3 0.00 0.21 0.20 -0.04 3.65 4.02 1foxA31 PRO 9 HA -0.00 0.22 0.43 -0.51 4.44 4.59 1foxA31 PRO 9 HB2 -0.00 -0.03 0.08 -0.04 2.28 2.28 1foxA31 PRO 9 HB3 -0.00 0.11 0.10 -0.04 2.02 2.20 1foxA31 PRO 9 HG2 -0.00 -0.11 -0.03 -0.04 2.03 1.85 1foxA31 PRO 9 HG3 -0.00 0.12 0.05 -0.04 2.03 2.16 1foxA31 PRO 9 HD2 -0.00 0.02 0.17 -0.04 3.68 3.83 1foxA31 PRO 9 HD3 -0.00 0.25 0.19 -0.04 3.65 4.05 1foxA31 ALA 10 H -0.00 0.08 -0.64 -0.55 8.40 7.29 1foxA31 ALA 10 HA -0.00 0.02 0.28 -0.75 4.34 3.89 1foxA31 ALA 10 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 1foxA31 ALA 11 H -0.00 0.64 -0.04 -0.55 8.40 8.46 1foxA31 ALA 11 HA -0.00 0.02 0.24 -0.75 4.34 3.85 1foxA31 ALA 11 HB3 -0.00 0.06 0.00 -0.04 1.41 1.43 1foxA31 VAL 12 H -0.00 -0.07 -0.99 -0.55 8.24 6.63 1foxA31 VAL 12 HA -0.00 0.14 0.42 -0.75 4.13 3.93 1foxA31 VAL 12 HB -0.00 -0.01 0.00 -0.04 2.12 2.07 1foxA31 VAL 12 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.83 1foxA31 VAL 12 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.91 1foxA31 LEU 13 H -0.00 0.13 -0.01 -0.55 8.37 7.95 1foxA31 LEU 13 HA -0.00 0.10 0.46 -0.75 4.35 4.16 1foxA31 LEU 13 HB2 -0.00 -0.01 0.11 -0.04 1.64 1.69 1foxA31 LEU 13 HB3 -0.00 0.01 0.01 -0.04 1.64 1.62 1foxA31 LEU 13 HG -0.00 -0.12 0.07 -0.04 1.64 1.54 1foxA31 LEU 13 HD13 0.00 0.00 0.01 -0.04 0.93 0.91 1foxA31 LEU 13 HD23 -0.00 0.03 -0.01 -0.04 0.89 0.86 1foxA31 LEU 14 H -0.00 0.46 -0.12 -0.55 8.37 8.16 1foxA31 LEU 14 HA -0.00 -0.03 0.31 -0.75 4.35 3.88 1foxA31 LEU 14 HB2 -0.00 0.07 -0.00 -0.04 1.64 1.66 1foxA31 LEU 14 HB3 -0.00 0.03 0.00 -0.04 1.64 1.62 1foxA31 LEU 14 HG -0.00 0.19 -0.43 -0.04 1.64 1.37 1foxA31 LEU 14 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.81 1foxA31 LEU 14 HD23 0.00 -0.04 -0.05 -0.04 0.89 0.76 1foxA31 LYS 15 H -0.00 0.41 -0.28 -0.55 8.42 7.99 1foxA31 LYS 15 HA -0.00 -0.00 0.34 -0.75 4.32 3.90 1foxA31 LYS 15 HB2 -0.00 0.17 0.13 -0.04 1.87 2.13 1foxA31 LYS 15 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.76 1foxA31 LYS 15 HG2 -0.00 -0.08 0.03 -0.04 1.46 1.37 1foxA31 LYS 15 HG3 -0.00 0.11 0.08 -0.04 1.46 1.61 1foxA31 LYS 15 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.65 1foxA31 LYS 15 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.65 1foxA31 LYS 15 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1foxA31 LYS 15 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.97 1foxA31 LYS 16 H -0.00 0.29 -0.55 -0.55 8.42 7.60 1foxA31 LYS 16 HA -0.00 -0.01 0.42 -0.75 4.32 3.97 1foxA31 LYS 16 HB2 -0.00 0.11 0.26 -0.04 1.87 2.19 1foxA31 LYS 16 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.77 1foxA31 LYS 16 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.46 1foxA31 LYS 16 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.38 1foxA31 LYS 16 HD2 -0.00 0.01 -0.15 -0.04 1.69 1.50 1foxA31 LYS 16 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 1foxA31 LYS 16 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1foxA31 LYS 16 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1foxA31 ALA 17 H -0.00 0.52 -0.12 -0.55 8.40 8.25 1foxA31 ALA 17 HA -0.00 -0.01 0.34 -0.75 4.34 3.92 1foxA31 ALA 17 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.40 1foxA31 ALA 18 H -0.00 0.28 -0.29 -0.55 8.40 7.85 1foxA31 ALA 18 HA -0.00 0.05 0.46 -0.75 4.34 4.10 1foxA31 ALA 18 HB3 -0.00 -0.02 -0.10 -0.04 1.41 1.25 1foxA31 GLY 19 H -0.00 0.28 -0.35 -0.55 8.43 7.81 1foxA31 GLY 19 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.79 1foxA31 GLY 19 HA3 -0.00 0.02 0.44 -0.51 4.01 3.96 1foxA31 ILE 20 H -0.00 0.27 0.00 -0.55 8.25 7.97 1foxA31 ILE 20 HA -0.00 0.12 0.74 -0.75 4.18 4.28 1foxA31 ILE 20 HB -0.00 -0.03 0.13 -0.04 1.89 1.94 1foxA31 ILE 20 HG12 -0.00 0.01 -0.04 -0.04 1.49 1.42 1foxA31 ILE 20 HG13 -0.00 0.08 -0.22 -0.04 1.21 1.03 1foxA31 ILE 20 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.79 1foxA31 ILE 20 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.74 1foxA31 GLU 21 H -0.00 0.18 0.06 -0.55 8.60 8.30 1foxA31 GLU 21 HA -0.00 0.20 0.77 -0.75 4.29 4.51 1foxA31 GLU 21 HB2 -0.00 0.06 -0.07 -0.04 2.09 2.04 1foxA31 GLU 21 HB3 -0.00 -0.08 0.10 -0.04 1.99 1.97 1foxA31 GLU 21 HG2 -0.00 -0.01 -0.17 -0.04 2.34 2.12 1foxA31 GLU 21 HG3 -0.00 0.02 -1.08 -0.04 2.34 1.24 1foxA31 SER 22 H -0.00 0.11 0.06 -0.55 8.46 8.09 1foxA31 SER 22 HA -0.00 0.02 0.37 -0.75 4.49 4.12 1foxA31 SER 22 HB2 -0.00 -0.03 0.17 -0.04 3.95 4.05 1foxA31 SER 22 HB3 -0.00 0.07 0.08 -0.04 3.93 4.03 1foxA31 GLY 23 H -0.00 0.15 0.39 -0.55 8.43 8.42 1foxA31 GLY 23 HA2 -0.00 -0.03 0.34 -0.51 4.01 3.80 1foxA31 GLY 23 HA3 -0.00 -0.02 0.34 -0.51 4.01 3.81 1foxA31 SER 24 H -0.00 0.18 0.19 -0.55 8.46 8.29 1foxA31 SER 24 HA -0.00 0.10 0.48 -0.75 4.49 4.32 1foxA31 SER 24 HB2 -0.00 -0.05 -0.02 -0.04 3.95 3.84 1foxA31 SER 24 HB3 -0.00 -0.07 0.16 -0.04 3.93 3.97 1foxA31 GLY 25 H -0.00 0.10 0.13 -0.55 8.43 8.11 1foxA31 GLY 25 HA2 -0.00 -0.01 0.38 -0.51 4.01 3.87 1foxA31 GLY 25 HA3 -0.00 0.03 0.50 -0.51 4.01 4.03 1foxA31 GLU 26 H -0.00 0.20 0.33 -0.55 8.60 8.58 1foxA31 GLU 26 HA -0.00 0.14 0.79 -0.75 4.29 4.47 1foxA31 GLU 26 HB2 -0.00 -0.07 0.04 -0.04 2.09 2.01 1foxA31 GLU 26 HB3 -0.00 0.10 0.06 -0.04 1.99 2.10 1foxA31 GLU 26 HG2 -0.00 0.04 -0.40 -0.04 2.34 1.94 1foxA31 GLU 26 HG3 -0.00 -0.05 -0.05 -0.04 2.34 2.20 1foxA31 PRO 27 HA -0.00 0.13 0.49 -0.51 4.44 4.55 1foxA31 PRO 27 HB2 -0.00 -0.18 0.13 -0.04 2.28 2.18 1foxA31 PRO 27 HB3 -0.00 0.07 0.12 -0.04 2.02 2.17 1foxA31 PRO 27 HG2 -0.00 0.03 -0.01 -0.04 2.03 2.01 1foxA31 PRO 27 HG3 -0.00 0.06 0.05 -0.04 2.03 2.11 1foxA31 PRO 27 HD2 -0.00 0.11 0.18 -0.04 3.68 3.93 1foxA31 PRO 27 HD3 -0.00 0.19 0.17 -0.04 3.65 3.97 1foxA31 ASN 28 H -0.00 0.07 0.19 -0.55 8.53 8.24 1foxA31 ASN 28 HA -0.00 0.27 0.82 -0.75 4.76 5.10 1foxA31 ASN 28 HB2 -0.00 0.03 0.04 -0.04 2.88 2.90 1foxA31 ASN 28 HB3 -0.00 -0.10 -0.12 -0.04 2.79 2.54 1foxA31 ASN 28 HD21 -0.00 0.01 0.00 -0.04 7.03 7.01 1foxA31 ASN 28 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 1foxA31 ARG 29 H -0.00 -0.02 0.07 -0.55 8.46 7.96 1foxA31 ARG 29 HA -0.00 0.01 0.30 -0.75 4.34 3.90 1foxA31 ARG 29 HB2 -0.00 0.11 -0.62 -0.04 1.90 1.35 1foxA31 ARG 29 HB3 -0.00 -0.00 0.20 -0.04 1.80 1.96 1foxA31 ARG 29 HG2 -0.00 -0.02 0.06 -0.04 1.67 1.67 1foxA31 ARG 29 HG3 -0.00 -0.00 -0.10 -0.04 1.67 1.53 1foxA31 ARG 29 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.18 1foxA31 ARG 29 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.23 1foxA31 ASN 30 H -0.00 -0.05 -0.54 -0.55 8.53 7.40 1foxA31 ASN 30 HA -0.00 0.16 0.57 -0.75 4.76 4.73 1foxA31 ASN 30 HB2 -0.00 0.04 -0.08 -0.04 2.88 2.81 1foxA31 ASN 30 HB3 -0.00 -0.11 0.15 -0.04 2.79 2.78 1foxA31 ASN 30 HD21 -0.00 -0.08 0.06 -0.04 7.03 6.96 1foxA31 ASN 30 HD22 -0.00 -0.03 -0.03 -0.04 7.74 7.64 1foxA31 LYS 31 H -0.00 0.13 0.07 -0.55 8.42 8.07 1foxA31 LYS 31 HA -0.00 0.03 0.35 -0.75 4.32 3.95 1foxA31 LYS 31 HB2 -0.00 -0.01 0.17 -0.04 1.87 2.00 1foxA31 LYS 31 HB3 -0.00 0.04 0.05 -0.04 1.79 1.83 1foxA31 LYS 31 HG2 -0.00 -0.01 0.10 -0.04 1.46 1.51 1foxA31 LYS 31 HG3 -0.00 -0.00 0.10 -0.04 1.46 1.52 1foxA31 LYS 31 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 1foxA31 LYS 31 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 1foxA31 LYS 31 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1foxA31 LYS 31 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1foxA31 VAL 32 H -0.00 0.14 0.31 -0.55 8.24 8.14 1foxA31 VAL 32 HA -0.00 0.12 0.94 -0.75 4.13 4.44 1foxA31 VAL 32 HB -0.00 -0.06 0.08 -0.04 2.12 2.10 1foxA31 VAL 32 HG13 -0.00 -0.00 0.07 -0.04 0.97 1.00 1foxA31 VAL 32 HG23 -0.00 -0.05 0.06 -0.04 0.95 0.93 1foxA31 ALA 33 H -0.00 0.14 0.15 -0.55 8.40 8.14 1foxA31 ALA 33 HA -0.00 0.06 0.31 -0.75 4.34 3.95 1foxA31 ALA 33 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.35 1foxA31 THR 34 H -0.00 0.09 -0.22 -0.55 8.28 7.60 1foxA31 THR 34 HA -0.00 0.22 0.95 -0.75 4.39 4.81 1foxA31 THR 34 HB -0.00 -0.03 -0.09 -0.04 4.32 4.16 1foxA31 THR 34 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 1foxA31 ILE 35 H -0.00 0.57 0.15 -0.55 8.25 8.42 1foxA31 ILE 35 HA -0.00 0.15 0.85 -0.75 4.18 4.42 1foxA31 ILE 35 HB -0.00 0.02 -0.01 -0.04 1.89 1.86 1foxA31 ILE 35 HG12 -0.00 0.04 -0.20 -0.04 1.49 1.29 1foxA31 ILE 35 HG13 -0.00 0.04 -0.30 -0.04 1.21 0.91 1foxA31 ILE 35 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.76 1foxA31 ILE 35 HD13 -0.00 0.01 -0.10 -0.04 0.88 0.75 1foxA31 LYS 36 H 0.00 0.20 0.13 -0.55 8.42 8.19 1foxA31 LYS 36 HA 0.00 0.45 0.48 -0.75 4.32 4.49 1foxA31 LYS 36 HB2 0.00 0.08 0.15 -0.04 1.87 2.05 1foxA31 LYS 36 HB3 0.00 -0.23 0.01 -0.04 1.79 1.53 1foxA31 LYS 36 HG2 0.00 -0.10 0.17 -0.04 1.46 1.49 1foxA31 LYS 36 HG3 0.00 0.12 0.07 -0.04 1.46 1.61 1foxA31 LYS 36 HD2 0.00 0.08 0.04 -0.04 1.69 1.77 1foxA31 LYS 36 HD3 0.00 0.03 0.04 -0.04 1.68 1.70 1foxA31 LYS 36 HE2 0.00 0.05 0.01 -0.04 2.99 3.01 1foxA31 LYS 36 HE3 0.00 -0.17 0.05 -0.04 2.99 2.83 1foxA31 ARG 37 H 0.00 0.21 -0.23 -0.55 8.46 7.89 1foxA31 ARG 37 HA 0.00 0.14 0.40 -0.75 4.34 4.12 1foxA31 ARG 37 HB2 0.00 -0.04 -0.05 -0.04 1.90 1.77 1foxA31 ARG 37 HB3 0.00 0.04 -0.09 -0.04 1.80 1.71 1foxA31 ARG 37 HG2 0.00 0.05 -0.06 -0.04 1.67 1.62 1foxA31 ARG 37 HG3 0.00 -0.06 -0.01 -0.04 1.67 1.56 1foxA31 ARG 37 HD2 0.00 -0.01 -0.12 -0.04 3.22 3.05 1foxA31 ARG 37 HD3 0.00 -0.02 -0.30 -0.04 3.22 2.85 1foxA31 ASP 38 H 0.00 0.07 -0.15 -0.55 8.40 7.77 1foxA31 ASP 38 HA 0.00 0.10 0.33 -0.75 4.63 4.31 1foxA31 ASP 38 HB2 0.00 0.08 0.08 -0.04 2.71 2.83 1foxA31 ASP 38 HB3 0.00 -0.02 0.09 -0.04 2.70 2.72 1foxA31 LYS 39 H 0.00 0.11 -0.97 -0.55 8.42 7.01 1foxA31 LYS 39 HA 0.00 0.22 0.83 -0.75 4.32 4.62 1foxA31 LYS 39 HB2 0.00 0.01 0.06 -0.04 1.87 1.90 1foxA31 LYS 39 HB3 0.00 0.05 -0.05 -0.04 1.79 1.75 1foxA31 LYS 39 HG2 0.00 0.05 -0.08 -0.04 1.46 1.39 1foxA31 LYS 39 HG3 0.00 -0.04 -0.10 -0.04 1.46 1.28 1foxA31 LYS 39 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 1foxA31 LYS 39 HD3 0.00 0.01 -0.01 -0.04 1.68 1.63 1foxA31 LYS 39 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1foxA31 LYS 39 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1foxA31 VAL 40 H 0.00 0.47 0.06 -0.55 8.24 8.22 1foxA31 VAL 40 HA 0.00 0.03 0.33 -0.75 4.13 3.75 1foxA31 VAL 40 HB 0.00 0.14 0.06 -0.04 2.12 2.28 1foxA31 VAL 40 HG13 0.00 -0.02 -0.21 -0.04 0.97 0.70 1foxA31 VAL 40 HG23 0.00 0.02 0.00 -0.04 0.95 0.93 1foxA31 ARG 41 H 0.00 0.39 -0.36 -0.55 8.46 7.94 1foxA31 ARG 41 HA 0.00 -0.04 0.33 -0.75 4.34 3.88 1foxA31 ARG 41 HB2 0.00 0.05 0.06 -0.04 1.90 1.97 1foxA31 ARG 41 HB3 0.00 0.05 -0.06 -0.04 1.80 1.75 1foxA31 ARG 41 HG2 0.00 -0.10 0.01 -0.04 1.67 1.54 1foxA31 ARG 41 HG3 0.00 -0.01 -0.07 -0.04 1.67 1.55 1foxA31 ARG 41 HD2 0.00 -0.01 -0.50 -0.04 3.22 2.67 1foxA31 ARG 41 HD3 0.00 -0.04 -0.11 -0.04 3.22 3.03 1foxA31 GLU 42 H 0.00 0.25 -0.50 -0.55 8.60 7.81 1foxA31 GLU 42 HA 0.00 0.00 0.36 -0.75 4.29 3.90 1foxA31 GLU 42 HB2 0.00 0.16 0.19 -0.04 2.09 2.40 1foxA31 GLU 42 HB3 0.00 -0.03 0.01 -0.04 1.99 1.93 1foxA31 GLU 42 HG2 0.00 -0.11 0.03 -0.04 2.34 2.22 1foxA31 GLU 42 HG3 0.00 0.21 0.22 -0.04 2.34 2.74 1foxA31 ILE 43 H 0.00 0.42 -0.14 -0.55 8.25 7.99 1foxA31 ILE 43 HA 0.00 0.04 0.35 -0.75 4.18 3.81 1foxA31 ILE 43 HB 0.00 0.10 0.10 -0.04 1.89 2.06 1foxA31 ILE 43 HG12 0.00 -0.00 -0.04 -0.04 1.49 1.41 1foxA31 ILE 43 HG13 0.00 -0.00 0.00 -0.04 1.21 1.17 1foxA31 ILE 43 HG23 0.00 -0.03 -0.12 -0.04 0.93 0.75 1foxA31 ILE 43 HD13 0.00 0.01 -0.16 -0.04 0.88 0.69 1foxA31 ALA 44 H 0.00 0.52 -0.20 -0.55 8.40 8.17 1foxA31 ALA 44 HA 0.00 0.01 0.26 -0.75 4.34 3.86 1foxA31 ALA 44 HB3 0.00 0.02 -0.09 -0.04 1.41 1.30 1foxA31 GLU 45 H 0.00 0.51 -0.44 -0.55 8.60 8.13 1foxA31 GLU 45 HA 0.00 -0.08 0.45 -0.75 4.29 3.91 1foxA31 GLU 45 HB2 0.00 0.09 0.17 -0.04 2.09 2.31 1foxA31 GLU 45 HB3 0.00 0.09 0.11 -0.04 1.99 2.15 1foxA31 GLU 45 HG2 0.00 -0.01 0.05 -0.04 2.34 2.34 1foxA31 GLU 45 HG3 0.00 -0.10 0.05 -0.04 2.34 2.25 1foxA31 LEU 46 H 0.00 0.52 -0.07 -0.55 8.37 8.27 1foxA31 LEU 46 HA 0.00 0.02 0.43 -0.75 4.35 4.06 1foxA31 LEU 46 HB2 0.00 0.07 0.20 -0.04 1.64 1.87 1foxA31 LEU 46 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.58 1foxA31 LEU 46 HG 0.01 -0.00 0.09 -0.04 1.64 1.69 1foxA31 LEU 46 HD13 0.00 0.00 -0.01 -0.04 0.93 0.89 1foxA31 LEU 46 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1foxA31 LYS 47 H 0.00 0.35 -0.44 -0.55 8.42 7.77 1foxA31 LYS 47 HA 0.00 0.12 0.67 -0.75 4.32 4.36 1foxA31 LYS 47 HB2 0.00 -0.01 -0.08 -0.04 1.87 1.75 1foxA31 LYS 47 HB3 0.00 0.02 0.03 -0.04 1.79 1.80 1foxA31 LYS 47 HG2 0.00 -0.05 -0.10 -0.04 1.46 1.28 1foxA31 LYS 47 HG3 0.00 -0.00 -0.10 -0.04 1.46 1.31 1foxA31 LYS 47 HD2 0.00 0.04 -0.03 -0.04 1.69 1.66 1foxA31 LYS 47 HD3 0.00 -0.10 -0.08 -0.04 1.68 1.46 1foxA31 LYS 47 HE2 0.00 0.09 -0.09 -0.04 2.99 2.96 1foxA31 LYS 47 HE3 0.00 -0.10 -0.13 -0.04 2.99 2.73 1foxA31 MET 48 H 0.00 0.27 -0.42 -0.55 8.47 7.78 1foxA31 MET 48 HA 0.00 -0.10 0.37 -0.75 4.52 4.04 1foxA31 MET 48 HB2 0.00 -0.14 0.12 -0.04 2.15 2.09 1foxA31 MET 48 HB3 0.00 0.42 0.26 -0.04 2.03 2.67 1foxA31 MET 48 HG2 0.00 -0.08 -0.07 -0.04 2.63 2.44 1foxA31 MET 48 HG3 0.00 0.07 -0.40 -0.04 2.56 2.19 1foxA31 MET 48 HE3 0.00 -0.04 -0.27 -0.04 2.10 1.76 1foxA31 PRO 49 HA 0.00 0.08 0.47 -0.51 4.44 4.48 1foxA31 PRO 49 HB2 0.00 0.03 0.00 -0.04 2.28 2.28 1foxA31 PRO 49 HB3 0.00 -0.01 0.07 -0.04 2.02 2.05 1foxA31 PRO 49 HG2 0.00 0.12 -0.00 -0.04 2.03 2.11 1foxA31 PRO 49 HG3 0.00 0.00 0.04 -0.04 2.03 2.04 1foxA31 PRO 49 HD2 0.00 0.08 -0.63 -0.04 3.68 3.09 1foxA31 PRO 49 HD3 0.00 0.24 0.10 -0.04 3.65 3.95 1foxA31 ASP 50 H 0.00 0.30 -0.61 -0.55 8.40 7.55 1foxA31 ASP 50 HA 0.00 0.17 0.85 -0.75 4.63 4.90 1foxA31 ASP 50 HB2 0.00 0.01 0.16 -0.04 2.71 2.85 1foxA31 ASP 50 HB3 0.01 -0.05 0.19 -0.04 2.70 2.81 1foxA31 LEU 51 H 0.00 0.14 -0.33 -0.55 8.37 7.63 1foxA31 LEU 51 HA 0.00 0.21 0.88 -0.75 4.35 4.69 1foxA31 LEU 51 HB2 0.00 0.30 0.02 -0.04 1.64 1.93 1foxA31 LEU 51 HB3 0.00 -0.17 0.02 -0.04 1.64 1.45 1foxA31 LEU 51 HG 0.00 0.02 0.11 -0.04 1.64 1.72 1foxA31 LEU 51 HD13 0.00 0.01 -0.17 -0.04 0.93 0.73 1foxA31 LEU 51 HD23 0.00 -0.04 -0.02 -0.04 0.89 0.79 1foxA31 ASN 52 H 0.00 0.10 -0.02 -0.55 8.53 8.06 1foxA31 ASN 52 HA 0.00 0.04 0.31 -0.75 4.76 4.36 1foxA31 ASN 52 HB2 0.00 -0.04 0.07 -0.04 2.88 2.87 1foxA31 ASN 52 HB3 0.00 -0.03 -0.50 -0.04 2.79 2.21 1foxA31 ASN 52 HD21 0.00 -0.17 -0.03 -0.04 7.03 6.79 1foxA31 ASN 52 HD22 0.00 0.29 0.04 -0.04 7.74 8.03 1foxA31 ALA 53 H 0.00 -0.01 -0.59 -0.55 8.40 7.26 1foxA31 ALA 53 HA 0.00 0.07 0.35 -0.75 4.34 4.01 1foxA31 ALA 53 HB3 0.00 -0.00 0.00 -0.04 1.41 1.37 1foxA31 ALA 54 H 0.00 0.10 0.17 -0.55 8.40 8.12 1foxA31 ALA 54 HA 0.00 0.21 0.58 -0.75 4.34 4.37 1foxA31 ALA 54 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 1foxA31 SER 55 H 0.00 0.09 -0.15 -0.55 8.46 7.86 1foxA31 SER 55 HA 0.00 0.18 0.33 -0.75 4.49 4.25 1foxA31 SER 55 HB2 0.00 -0.20 0.04 -0.04 3.95 3.75 1foxA31 SER 55 HB3 0.00 0.25 0.17 -0.04 3.93 4.31 1foxA31 ILE 56 H 0.00 0.27 0.13 -0.55 8.25 8.11 1foxA31 ILE 56 HA 0.00 0.11 0.46 -0.75 4.18 4.00 1foxA31 ILE 56 HB 0.00 -0.00 0.14 -0.04 1.89 1.98 1foxA31 ILE 56 HG12 0.00 -0.02 0.09 -0.04 1.49 1.53 1foxA31 ILE 56 HG13 0.00 0.08 0.04 -0.04 1.21 1.29 1foxA31 ILE 56 HG23 0.00 0.00 -0.07 -0.04 0.93 0.83 1foxA31 ILE 56 HD13 0.00 0.03 0.01 -0.04 0.88 0.88 1foxA31 GLU 57 H 0.00 0.15 -0.11 -0.55 8.60 8.10 1foxA31 GLU 57 HA 0.00 0.06 0.28 -0.75 4.29 3.88 1foxA31 GLU 57 HB2 0.00 -0.04 0.02 -0.04 2.09 2.03 1foxA31 GLU 57 HB3 0.00 0.08 -0.09 -0.04 1.99 1.95 1foxA31 GLU 57 HG2 0.00 0.06 0.00 -0.04 2.34 2.37 1foxA31 GLU 57 HG3 0.00 0.00 0.03 -0.04 2.34 2.34 1foxA31 ALA 58 H 0.00 0.12 -1.01 -0.55 8.40 6.96 1foxA31 ALA 58 HA 0.00 0.15 0.65 -0.75 4.34 4.38 1foxA31 ALA 58 HB3 0.00 -0.00 0.06 -0.04 1.41 1.42 1foxA31 ALA 59 H 0.00 0.28 0.13 -0.55 8.40 8.26 1foxA31 ALA 59 HA 0.00 0.11 0.51 -0.75 4.34 4.20 1foxA31 ALA 59 HB3 0.00 0.00 0.09 -0.04 1.41 1.47 1foxA31 MET 60 H 0.00 0.42 0.07 -0.55 8.47 8.41 1foxA31 MET 60 HA 0.00 0.01 0.28 -0.75 4.52 4.06 1foxA31 MET 60 HB2 0.00 -0.02 -0.03 -0.04 2.15 2.06 1foxA31 MET 60 HB3 0.00 -0.00 0.04 -0.04 2.03 2.03 1foxA31 MET 60 HG2 0.00 0.04 -0.12 -0.04 2.63 2.51 1foxA31 MET 60 HG3 0.00 0.03 -0.30 -0.04 2.56 2.25 1foxA31 MET 60 HE3 0.00 0.00 -0.09 -0.04 2.10 1.97 1foxA31 ARG 61 H 0.00 0.16 -1.02 -0.55 8.46 7.05 1foxA31 ARG 61 HA 0.00 0.01 0.38 -0.75 4.34 3.97 1foxA31 ARG 61 HB2 0.00 0.34 0.22 -0.04 1.90 2.41 1foxA31 ARG 61 HB3 0.00 0.09 0.09 -0.04 1.80 1.94 1foxA31 ARG 61 HG2 0.00 -0.06 0.03 -0.04 1.67 1.60 1foxA31 ARG 61 HG3 0.00 -0.03 0.07 -0.04 1.67 1.67 1foxA31 ARG 61 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 1foxA31 ARG 61 HD3 0.00 0.00 0.03 -0.04 3.22 3.22 1foxA31 MET 62 H 0.00 0.54 -0.06 -0.55 8.47 8.41 1foxA31 MET 62 HA 0.00 0.01 0.47 -0.75 4.52 4.25 1foxA31 MET 62 HB2 0.00 0.12 0.16 -0.04 2.15 2.39 1foxA31 MET 62 HB3 0.00 -0.04 0.09 -0.04 2.03 2.04 1foxA31 MET 62 HG2 0.00 -0.04 0.08 -0.04 2.63 2.63 1foxA31 MET 62 HG3 0.00 0.16 0.19 -0.04 2.56 2.88 1foxA31 MET 62 HE3 0.00 -0.00 -0.07 -0.04 2.10 1.99 1foxA31 ILE 63 H 0.00 0.37 -0.52 -0.55 8.25 7.55 1foxA31 ILE 63 HA 0.00 0.00 0.44 -0.75 4.18 3.87 1foxA31 ILE 63 HB 0.00 0.11 0.11 -0.04 1.89 2.07 1foxA31 ILE 63 HG12 0.00 0.00 -0.05 -0.04 1.49 1.40 1foxA31 ILE 63 HG13 0.00 -0.06 -0.04 -0.04 1.21 1.07 1foxA31 ILE 63 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.72 1foxA31 ILE 63 HD13 0.00 0.06 -0.20 -0.04 0.88 0.70 1foxA31 GLU 64 H 0.00 0.44 -0.34 -0.55 8.60 8.16 1foxA31 GLU 64 HA 0.00 0.09 0.57 -0.75 4.29 4.19 1foxA31 GLU 64 HB2 0.00 0.06 0.13 -0.04 2.09 2.25 1foxA31 GLU 64 HB3 0.00 0.04 0.04 -0.04 1.99 2.03 1foxA31 GLU 64 HG2 0.00 -0.00 0.09 -0.04 2.34 2.39 1foxA31 GLU 64 HG3 0.00 -0.04 0.01 -0.04 2.34 2.26 1foxA31 GLY 65 H 0.00 0.47 0.00 -0.55 8.43 8.36 1foxA31 GLY 65 HA2 -0.00 0.10 0.54 -0.51 4.01 4.13 1foxA31 GLY 65 HA3 0.00 0.05 0.33 -0.51 4.01 3.88 1foxA31 THR 66 H -0.00 0.39 -0.21 -0.55 8.28 7.92 1foxA31 THR 66 HA -0.00 0.14 0.71 -0.75 4.39 4.49 1foxA31 THR 66 HB -0.00 0.01 0.11 -0.04 4.32 4.40 1foxA31 THR 66 HG23 -0.00 -0.02 0.04 -0.04 1.22 1.20 1foxA31 ALA 67 H -0.00 0.29 -0.32 -0.55 8.40 7.83 1foxA31 ALA 67 HA -0.00 0.07 0.61 -0.75 4.34 4.27 1foxA31 ALA 67 HB3 -0.00 -0.03 0.13 -0.04 1.41 1.47 1foxA31 ARG 68 H -0.00 0.02 -0.81 -0.55 8.46 7.12 1foxA31 ARG 68 HA -0.00 0.43 1.02 -0.75 4.34 5.03 1foxA31 ARG 68 HB2 -0.00 0.02 0.14 -0.04 1.90 2.02 1foxA31 ARG 68 HB3 -0.00 0.03 0.16 -0.04 1.80 1.95 1foxA31 ARG 68 HG2 -0.00 -0.05 -0.02 -0.04 1.67 1.56 1foxA31 ARG 68 HG3 -0.00 -0.02 0.13 -0.04 1.67 1.74 1foxA31 ARG 68 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.18 1foxA31 ARG 68 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1foxA31 SER 69 H -0.00 0.15 -0.18 -0.55 8.46 7.88 1foxA31 SER 69 HA -0.00 0.14 0.66 -0.75 4.49 4.53 1foxA31 SER 69 HB2 -0.00 0.12 0.17 -0.04 3.95 4.20 1foxA31 SER 69 HB3 -0.00 0.03 0.11 -0.04 3.93 4.03 1foxA31 MET 70 H -0.00 0.03 -0.71 -0.55 8.47 7.25 1foxA31 MET 70 HA -0.00 0.23 0.85 -0.75 4.52 4.85 1foxA31 MET 70 HB2 -0.00 -0.02 -0.05 -0.04 2.15 2.04 1foxA31 MET 70 HB3 -0.00 0.00 0.10 -0.04 2.03 2.09 1foxA31 MET 70 HG2 -0.00 0.08 -0.16 -0.04 2.63 2.50 1foxA31 MET 70 HG3 -0.00 0.14 -0.12 -0.04 2.56 2.54 1foxA31 MET 70 HE3 -0.00 -0.01 0.05 -0.04 2.10 2.10 1foxA31 GLY 71 H -0.00 0.19 -0.23 -0.55 8.43 7.84 1foxA31 GLY 71 HA2 -0.00 0.02 0.24 -0.51 4.01 3.76 1foxA31 GLY 71 HA3 -0.00 0.16 0.70 -0.51 4.01 4.36 1foxA31 ILE 72 H -0.00 -0.09 -0.21 -0.55 8.25 7.40 1foxA31 ILE 72 HA -0.00 0.33 0.90 -0.75 4.18 4.66 1foxA31 ILE 72 HB -0.00 0.24 0.17 -0.04 1.89 2.26 1foxA31 ILE 72 HG12 -0.00 -0.00 -0.09 -0.04 1.49 1.36 1foxA31 ILE 72 HG13 -0.00 -0.05 -0.34 -0.04 1.21 0.78 1foxA31 ILE 72 HG23 -0.00 0.03 -0.13 -0.04 0.93 0.79 1foxA31 ILE 72 HD13 -0.00 -0.03 -0.07 -0.04 0.88 0.74 1foxA31 VAL 73 H -0.00 0.53 0.34 -0.55 8.24 8.56 1foxA31 VAL 73 HA -0.00 0.13 0.87 -0.75 4.13 4.38 1foxA31 VAL 73 HB -0.00 0.09 0.09 -0.04 2.12 2.26 1foxA31 VAL 73 HG13 -0.00 -0.04 -0.03 -0.04 0.97 0.86 1foxA31 VAL 73 HG23 -0.00 0.00 -0.03 -0.04 0.95 0.88 1foxA31 VAL 74 H -0.00 0.21 0.15 -0.55 8.24 8.05 1foxA31 VAL 74 HA 0.00 0.37 0.87 -0.75 4.13 4.62 1foxA31 VAL 74 HB 0.00 0.09 0.03 -0.04 2.12 2.20 1foxA31 VAL 74 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.81 1foxA31 VAL 74 HG23 0.00 -0.01 -0.14 -0.04 0.95 0.77 1foxA31 GLU 75 H 0.00 0.55 0.18 -0.55 8.60 8.79 1foxA31 GLU 75 HA 0.00 0.04 0.59 -0.75 4.29 4.17 1foxA31 GLU 75 HB2 0.00 0.06 -0.07 -0.04 2.09 2.04 1foxA31 GLU 75 HB3 0.00 0.12 -0.11 -0.04 1.99 1.96 1foxA31 GLU 75 HG2 0.00 0.04 -0.44 -0.04 2.34 1.90 1foxA31 GLU 75 HG3 0.00 -0.05 -0.07 -0.04 2.34 2.18 1foxA31 ASP 76 H 0.00 0.20 0.07 -0.55 8.40 8.12 1foxA31 ASP 76 HA 0.00 -0.19 0.40 -0.75 4.63 4.08 1foxA31 ASP 76 HB2 0.00 0.09 0.10 -0.04 2.71 2.86 1foxA31 ASP 76 HB3 0.00 -0.04 0.09 -0.04 2.70 2.71