============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gusA1 SER 2 HA 0.00 -0.08 0.19 -0.75 4.49 3.85 1gusA1 SER 2 HB2 0.00 0.05 -0.11 -0.04 3.95 3.85 1gusA1 SER 2 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 1gusA1 ILE 3 H 0.00 0.17 0.08 -0.55 8.25 7.95 1gusA1 ILE 3 HA 0.00 0.19 0.90 -0.75 4.18 4.52 1gusA1 ILE 3 HB 0.00 0.07 -0.07 -0.04 1.89 1.85 1gusA1 ILE 3 HG12 0.00 -0.24 0.03 -0.04 1.49 1.24 1gusA1 ILE 3 HG13 0.00 0.05 0.11 -0.04 1.21 1.33 1gusA1 ILE 3 HG23 0.00 0.00 -0.05 -0.04 0.93 0.84 1gusA1 ILE 3 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 1gusA1 SER 4 H 0.00 0.13 0.12 -0.55 8.46 8.16 1gusA1 SER 4 HA 0.00 0.15 0.27 -0.75 4.49 4.15 1gusA1 SER 4 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 1gusA1 SER 4 HB3 0.00 0.05 0.09 -0.04 3.93 4.03 1gusA1 ALA 5 H 0.00 0.01 -0.35 -0.55 8.40 7.51 1gusA1 ALA 5 HA 0.00 -0.14 0.43 -0.75 4.34 3.88 1gusA1 ALA 5 HB3 0.00 0.02 -0.15 -0.04 1.41 1.24 1gusA1 ARG 6 H 0.00 -0.03 0.31 -0.55 8.46 8.19 1gusA1 ARG 6 HA 0.00 0.19 0.41 -0.75 4.34 4.18 1gusA1 ARG 6 HB2 0.00 -0.08 0.13 -0.04 1.90 1.91 1gusA1 ARG 6 HB3 0.00 0.00 0.13 -0.04 1.80 1.89 1gusA1 ARG 6 HG2 0.00 0.08 0.04 -0.04 1.67 1.75 1gusA1 ARG 6 HG3 0.00 0.01 0.18 -0.04 1.67 1.82 1gusA1 ARG 6 HD2 0.00 -0.01 0.05 -0.04 3.22 3.22 1gusA1 ARG 6 HD3 0.00 -0.04 0.06 -0.04 3.22 3.19 1gusA1 ASN 7 H 0.00 0.17 -0.21 -0.55 8.53 7.94 1gusA1 ASN 7 HA 0.00 0.17 0.87 -0.75 4.76 5.05 1gusA1 ASN 7 HB2 0.00 -0.03 0.23 -0.04 2.88 3.04 1gusA1 ASN 7 HB3 0.00 0.01 0.00 -0.04 2.79 2.76 1gusA1 ASN 7 HD21 0.00 -0.03 -0.11 -0.04 7.03 6.85 1gusA1 ASN 7 HD22 0.00 0.28 -0.20 -0.04 7.74 7.79 1gusA1 GLN 8 H 0.00 0.27 0.05 -0.55 8.47 8.24 1gusA1 GLN 8 HA 0.00 0.29 0.80 -0.75 4.36 4.70 1gusA1 GLN 8 HB2 0.00 0.01 0.06 -0.04 2.15 2.18 1gusA1 GLN 8 HB3 0.00 -0.03 -0.03 -0.04 2.02 1.92 1gusA1 GLN 8 HG2 0.00 -0.01 -0.10 -0.04 2.40 2.25 1gusA1 GLN 8 HG3 0.00 0.01 -0.66 -0.04 2.39 1.70 1gusA1 GLN 8 HE21 0.00 -0.08 -0.02 -0.04 6.97 6.83 1gusA1 GLN 8 HE22 0.00 0.38 -0.06 -0.04 7.69 7.97 1gusA1 LEU 9 H 0.00 0.72 0.19 -0.55 8.37 8.73 1gusA1 LEU 9 HA 0.00 0.16 0.93 -0.75 4.35 4.68 1gusA1 LEU 9 HB2 0.00 -0.07 0.10 -0.04 1.64 1.62 1gusA1 LEU 9 HB3 0.00 0.04 -0.03 -0.04 1.64 1.60 1gusA1 LEU 9 HG 0.00 -0.03 -0.26 -0.04 1.64 1.30 1gusA1 LEU 9 HD13 0.00 -0.00 -0.11 -0.04 0.93 0.78 1gusA1 LEU 9 HD23 0.00 0.04 -0.14 -0.04 0.89 0.76 1gusA1 LYS 10 H 0.00 0.14 0.18 -0.55 8.42 8.19 1gusA1 LYS 10 HA 0.00 0.13 0.61 -0.75 4.32 4.31 1gusA1 LYS 10 HB2 0.00 -0.07 0.12 -0.04 1.87 1.88 1gusA1 LYS 10 HB3 0.00 0.06 -0.01 -0.04 1.79 1.80 1gusA1 LYS 10 HG2 0.00 0.03 -0.06 -0.04 1.46 1.38 1gusA1 LYS 10 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1gusA1 LYS 10 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 1gusA1 LYS 10 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1gusA1 LYS 10 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1gusA1 LYS 10 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1gusA1 GLY 11 H 0.00 0.76 0.48 -0.55 8.43 9.13 1gusA1 GLY 11 HA2 0.00 0.17 0.89 -0.51 4.01 4.57 1gusA1 GLY 11 HA3 0.00 -0.06 0.07 -0.51 4.01 3.51 1gusA1 LYS 12 H 0.00 0.52 0.35 -0.55 8.42 8.73 1gusA1 LYS 12 HA 0.00 0.37 1.00 -0.75 4.32 4.93 1gusA1 LYS 12 HB2 0.00 -0.01 -0.05 -0.04 1.87 1.77 1gusA1 LYS 12 HB3 0.00 -0.05 0.11 -0.04 1.79 1.81 1gusA1 LYS 12 HG2 0.00 0.02 -0.29 -0.04 1.46 1.14 1gusA1 LYS 12 HG3 0.00 0.19 -0.17 -0.04 1.46 1.44 1gusA1 LYS 12 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.60 1gusA1 LYS 12 HD3 0.00 -0.06 -0.04 -0.04 1.68 1.54 1gusA1 LYS 12 HE2 0.00 -0.06 0.01 -0.04 2.99 2.90 1gusA1 LYS 12 HE3 0.00 -0.04 0.06 -0.04 2.99 2.97 1gusA1 VAL 13 H 0.00 0.65 0.19 -0.55 8.24 8.53 1gusA1 VAL 13 HA 0.00 0.17 0.58 -0.75 4.13 4.13 1gusA1 VAL 13 HB 0.00 -0.12 0.26 -0.04 2.12 2.22 1gusA1 VAL 13 HG13 0.00 -0.02 -0.22 -0.04 0.97 0.69 1gusA1 VAL 13 HG23 0.00 0.04 -0.04 -0.04 0.95 0.91 1gusA1 VAL 14 H 0.00 0.58 0.46 -0.55 8.24 8.73 1gusA1 VAL 14 HA 0.00 0.15 0.95 -0.75 4.13 4.48 1gusA1 VAL 14 HB 0.00 -0.01 0.12 -0.04 2.12 2.19 1gusA1 VAL 14 HG13 0.00 0.04 -0.09 -0.04 0.97 0.88 1gusA1 VAL 14 HG23 0.00 -0.00 -0.17 -0.04 0.95 0.73 1gusA1 GLY 15 H 0.00 0.36 0.29 -0.55 8.43 8.54 1gusA1 GLY 15 HA2 0.00 0.17 0.60 -0.51 4.01 4.27 1gusA1 GLY 15 HA3 0.00 0.03 0.33 -0.51 4.01 3.86 1gusA1 LEU 16 H 0.00 0.30 0.09 -0.55 8.37 8.22 1gusA1 LEU 16 HA 0.00 0.31 0.81 -0.75 4.35 4.72 1gusA1 LEU 16 HB2 0.00 0.03 -0.17 -0.04 1.64 1.46 1gusA1 LEU 16 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.54 1gusA1 LEU 16 HG 0.00 -0.05 -0.32 -0.04 1.64 1.23 1gusA1 LEU 16 HD13 0.00 0.03 -0.15 -0.04 0.93 0.77 1gusA1 LEU 16 HD23 0.00 -0.00 -0.16 -0.04 0.89 0.68 1gusA1 LYS 17 H 0.00 0.68 0.27 -0.55 8.42 8.82 1gusA1 LYS 17 HA 0.00 0.17 0.91 -0.75 4.32 4.65 1gusA1 LYS 17 HB2 0.00 0.03 -0.05 -0.04 1.87 1.80 1gusA1 LYS 17 HB3 0.00 -0.07 0.15 -0.04 1.79 1.83 1gusA1 LYS 17 HG2 0.00 -0.03 -0.21 -0.04 1.46 1.18 1gusA1 LYS 17 HG3 0.00 0.06 0.03 -0.04 1.46 1.52 1gusA1 LYS 17 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1gusA1 LYS 17 HD3 0.00 0.01 -0.02 -0.04 1.68 1.62 1gusA1 LYS 17 HE2 0.00 -0.05 -0.04 -0.04 2.99 2.87 1gusA1 LYS 17 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 1gusA1 LYS 18 H 0.00 0.20 0.13 -0.55 8.42 8.19 1gusA1 LYS 18 HA 0.00 0.04 0.88 -0.75 4.32 4.49 1gusA1 LYS 18 HB2 0.00 -0.01 0.15 -0.04 1.87 1.97 1gusA1 LYS 18 HB3 0.00 0.14 0.07 -0.04 1.79 1.96 1gusA1 LYS 18 HG2 0.00 -0.01 -0.09 -0.04 1.46 1.32 1gusA1 LYS 18 HG3 0.00 -0.07 -0.15 -0.04 1.46 1.20 1gusA1 LYS 18 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.63 1gusA1 LYS 18 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 1gusA1 LYS 18 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.84 1gusA1 LYS 18 HE3 0.00 0.01 -0.08 -0.04 2.99 2.88 1gusA1 GLY 19 H 0.00 0.58 0.37 -0.55 8.43 8.84 1gusA1 GLY 19 HA2 0.00 0.21 0.85 -0.51 4.01 4.57 1gusA1 GLY 19 HA3 0.00 -0.11 0.44 -0.51 4.01 3.83 1gusA1 VAL 20 H 0.00 0.05 0.19 -0.55 8.24 7.94 1gusA1 VAL 20 HA 0.00 0.23 0.81 -0.75 4.13 4.42 1gusA1 VAL 20 HB 0.00 -0.07 0.19 -0.04 2.12 2.19 1gusA1 VAL 20 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 1gusA1 VAL 20 HG23 0.00 0.02 -0.00 -0.04 0.95 0.93 1gusA1 VAL 21 H 0.00 -0.07 0.18 -0.55 8.24 7.80 1gusA1 VAL 21 HA 0.00 0.20 0.78 -0.75 4.13 4.36 1gusA1 VAL 21 HB 0.00 -0.06 0.15 -0.04 2.12 2.17 1gusA1 VAL 21 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 1gusA1 VAL 21 HG23 0.00 0.01 -0.03 -0.04 0.95 0.90 1gusA1 THR 22 H 0.00 -0.04 0.14 -0.55 8.28 7.83 1gusA1 THR 22 HA 0.00 0.14 1.18 -0.75 4.39 4.95 1gusA1 THR 22 HB 0.00 0.13 0.10 -0.04 4.32 4.51 1gusA1 THR 22 HG23 0.00 -0.02 -0.18 -0.04 1.22 0.98 1gusA1 ALA 23 H 0.00 0.65 0.30 -0.55 8.40 8.80 1gusA1 ALA 23 HA 0.00 0.18 0.85 -0.75 4.34 4.62 1gusA1 ALA 23 HB3 0.00 0.01 -0.15 -0.04 1.41 1.22 1gusA1 GLU 24 H 0.00 0.72 0.35 -0.55 8.60 9.12 1gusA1 GLU 24 HA 0.00 0.30 1.07 -0.75 4.29 4.91 1gusA1 GLU 24 HB2 0.00 -0.02 0.04 -0.04 2.09 2.06 1gusA1 GLU 24 HB3 0.00 -0.08 0.18 -0.04 1.99 2.05 1gusA1 GLU 24 HG2 0.00 -0.02 -0.32 -0.04 2.34 1.96 1gusA1 GLU 24 HG3 0.00 0.05 -0.07 -0.04 2.34 2.28 1gusA1 VAL 25 H 0.00 0.83 0.37 -0.55 8.24 8.89 1gusA1 VAL 25 HA 0.00 0.24 1.01 -0.75 4.13 4.62 1gusA1 VAL 25 HB 0.00 -0.07 0.09 -0.04 2.12 2.10 1gusA1 VAL 25 HG13 0.00 0.01 -0.19 -0.04 0.97 0.75 1gusA1 VAL 25 HG23 0.00 0.01 -0.20 -0.04 0.95 0.71 1gusA1 VAL 26 H 0.00 0.73 0.31 -0.55 8.24 8.73 1gusA1 VAL 26 HA 0.00 0.32 1.18 -0.75 4.13 4.88 1gusA1 VAL 26 HB 0.00 -0.11 0.08 -0.04 2.12 2.05 1gusA1 VAL 26 HG13 0.00 0.02 -0.18 -0.04 0.97 0.76 1gusA1 VAL 26 HG23 0.00 -0.00 -0.22 -0.04 0.95 0.69 1gusA1 LEU 27 H 0.00 0.78 0.33 -0.55 8.37 8.93 1gusA1 LEU 27 HA 0.00 0.21 0.82 -0.75 4.35 4.62 1gusA1 LEU 27 HB2 0.00 -0.06 -0.03 -0.04 1.64 1.51 1gusA1 LEU 27 HB3 0.00 0.03 -0.24 -0.04 1.64 1.39 1gusA1 LEU 27 HG 0.00 -0.04 -0.39 -0.04 1.64 1.17 1gusA1 LEU 27 HD13 0.00 0.01 -0.32 -0.04 0.93 0.58 1gusA1 LEU 27 HD23 0.00 0.02 -0.40 -0.04 0.89 0.47 1gusA1 GLU 28 H 0.00 0.69 0.35 -0.55 8.60 9.10 1gusA1 GLU 28 HA 0.00 0.28 1.02 -0.75 4.29 4.83 1gusA1 GLU 28 HB2 0.00 -0.03 0.09 -0.04 2.09 2.10 1gusA1 GLU 28 HB3 0.00 -0.03 0.19 -0.04 1.99 2.11 1gusA1 GLU 28 HG2 0.00 0.10 -0.20 -0.04 2.34 2.20 1gusA1 GLU 28 HG3 0.00 0.11 0.01 -0.04 2.34 2.42 1gusA1 ILE 29 H 0.00 0.79 0.14 -0.55 8.25 8.63 1gusA1 ILE 29 HA 0.00 0.28 1.02 -0.75 4.18 4.73 1gusA1 ILE 29 HB 0.00 -0.07 0.10 -0.04 1.89 1.88 1gusA1 ILE 29 HG12 0.00 0.07 -0.31 -0.04 1.49 1.21 1gusA1 ILE 29 HG13 0.00 0.09 -0.23 -0.04 1.21 1.03 1gusA1 ILE 29 HG23 0.00 0.01 -0.42 -0.04 0.93 0.48 1gusA1 ILE 29 HD13 0.00 -0.02 -0.13 -0.04 0.88 0.69 1gusA1 ALA 30 H 0.00 0.19 0.17 -0.55 8.40 8.22 1gusA1 ALA 30 HA 0.00 0.02 0.40 -0.75 4.34 4.00 1gusA1 ALA 30 HB3 0.00 0.02 0.13 -0.04 1.41 1.51 1gusA1 GLY 31 H 0.00 0.14 0.20 -0.55 8.43 8.22 1gusA1 GLY 31 HA2 0.00 0.01 0.38 -0.51 4.01 3.89 1gusA1 GLY 31 HA3 0.00 0.12 0.57 -0.51 4.01 4.19 1gusA1 GLY 32 H 0.00 0.38 -0.20 -0.55 8.43 8.07 1gusA1 GLY 32 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 1gusA1 GLY 32 HA3 0.00 0.12 0.69 -0.51 4.01 4.31 1gusA1 ASN 33 H 0.00 0.15 -0.43 -0.55 8.53 7.71 1gusA1 ASN 33 HA 0.00 0.03 0.32 -0.75 4.76 4.36 1gusA1 ASN 33 HB2 0.00 0.00 -0.05 -0.04 2.88 2.79 1gusA1 ASN 33 HB3 0.00 0.03 -0.06 -0.04 2.79 2.72 1gusA1 ASN 33 HD21 0.00 -0.01 -0.00 -0.04 7.03 6.98 1gusA1 ASN 33 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 1gusA1 LYS 34 H 0.00 0.16 0.21 -0.55 8.42 8.24 1gusA1 LYS 34 HA 0.00 0.32 1.05 -0.75 4.32 4.94 1gusA1 LYS 34 HB2 0.00 -0.06 0.10 -0.04 1.87 1.88 1gusA1 LYS 34 HB3 0.00 -0.03 -0.04 -0.04 1.79 1.68 1gusA1 LYS 34 HG2 0.00 0.00 -0.04 -0.04 1.46 1.38 1gusA1 LYS 34 HG3 0.00 0.16 -0.17 -0.04 1.46 1.41 1gusA1 LYS 34 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.58 1gusA1 LYS 34 HD3 0.00 -0.05 -0.08 -0.04 1.68 1.51 1gusA1 LYS 34 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 1gusA1 LYS 34 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1gusA1 ILE 35 H 0.00 0.69 0.30 -0.55 8.25 8.69 1gusA1 ILE 35 HA 0.00 0.13 0.78 -0.75 4.18 4.34 1gusA1 ILE 35 HB 0.00 -0.04 0.04 -0.04 1.89 1.85 1gusA1 ILE 35 HG12 0.00 -0.00 -0.32 -0.04 1.49 1.13 1gusA1 ILE 35 HG13 0.00 -0.01 -0.15 -0.04 1.21 1.01 1gusA1 ILE 35 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.66 1gusA1 ILE 35 HD13 0.00 0.04 -0.09 -0.04 0.88 0.79 1gusA1 THR 36 H 0.00 0.24 0.13 -0.55 8.28 8.10 1gusA1 THR 36 HA 0.00 0.28 1.06 -0.75 4.39 4.97 1gusA1 THR 36 HB 0.00 -0.01 0.11 -0.04 4.32 4.38 1gusA1 THR 36 HG23 0.00 -0.01 -0.17 -0.04 1.22 1.00 1gusA1 SER 37 H 0.00 0.78 0.35 -0.55 8.46 9.04 1gusA1 SER 37 HA 0.00 0.15 0.86 -0.75 4.49 4.75 1gusA1 SER 37 HB2 0.00 0.02 -0.09 -0.04 3.95 3.84 1gusA1 SER 37 HB3 0.00 0.04 0.09 -0.04 3.93 4.02 1gusA1 ILE 38 H 0.00 0.25 0.15 -0.55 8.25 8.10 1gusA1 ILE 38 HA 0.00 0.34 1.05 -0.75 4.18 4.81 1gusA1 ILE 38 HB 0.00 -0.01 0.16 -0.04 1.89 2.01 1gusA1 ILE 38 HG12 0.00 0.01 -0.03 -0.04 1.49 1.43 1gusA1 ILE 38 HG13 0.00 -0.06 -0.35 -0.04 1.21 0.76 1gusA1 ILE 38 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 1gusA1 ILE 38 HD13 0.00 0.00 -0.06 -0.04 0.88 0.78 1gusA1 ILE 39 H 0.00 0.51 0.25 -0.55 8.25 8.46 1gusA1 ILE 39 HA 0.00 0.19 0.83 -0.75 4.18 4.45 1gusA1 ILE 39 HB 0.00 -0.10 0.15 -0.04 1.89 1.91 1gusA1 ILE 39 HG12 0.00 0.00 -0.12 -0.04 1.49 1.33 1gusA1 ILE 39 HG13 0.00 0.03 -0.22 -0.04 1.21 0.98 1gusA1 ILE 39 HG23 0.00 0.00 -0.17 -0.04 0.93 0.72 1gusA1 ILE 39 HD13 0.00 -0.00 -0.14 -0.04 0.88 0.69 1gusA1 SER 40 H 0.00 0.13 0.18 -0.55 8.46 8.22 1gusA1 SER 40 HA 0.00 0.25 0.72 -0.75 4.49 4.70 1gusA1 SER 40 HB2 0.00 0.07 0.23 -0.04 3.95 4.21 1gusA1 SER 40 HB3 0.00 0.09 0.18 -0.04 3.93 4.16 1gusA1 LEU 41 H 0.00 0.82 0.18 -0.55 8.37 8.83 1gusA1 LEU 41 HA 0.00 0.05 0.27 -0.75 4.35 3.91 1gusA1 LEU 41 HB2 0.00 0.00 -0.45 -0.04 1.64 1.16 1gusA1 LEU 41 HB3 0.00 0.06 -0.07 -0.04 1.64 1.59 1gusA1 LEU 41 HG 0.00 -0.07 -0.21 -0.04 1.64 1.32 1gusA1 LEU 41 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 1gusA1 LEU 41 HD23 0.00 0.08 -0.04 -0.04 0.89 0.89 1gusA1 ASP 42 H 0.00 0.12 -0.18 -0.55 8.40 7.79 1gusA1 ASP 42 HA 0.00 0.12 0.30 -0.75 4.63 4.30 1gusA1 ASP 42 HB2 0.00 -0.08 0.07 -0.04 2.71 2.65 1gusA1 ASP 42 HB3 0.00 0.06 -0.05 -0.04 2.70 2.67 1gusA1 SER 43 H 0.00 0.06 -0.31 -0.55 8.46 7.66 1gusA1 SER 43 HA 0.00 0.10 0.61 -0.75 4.49 4.45 1gusA1 SER 43 HB2 0.00 0.06 0.07 -0.04 3.95 4.04 1gusA1 SER 43 HB3 0.00 0.05 -0.06 -0.04 3.93 3.88 1gusA1 VAL 44 H 0.00 0.37 -0.23 -0.55 8.24 7.83 1gusA1 VAL 44 HA 0.00 0.00 0.36 -0.75 4.13 3.74 1gusA1 VAL 44 HB 0.00 0.13 0.10 -0.04 2.12 2.31 1gusA1 VAL 44 HG13 0.00 0.00 -0.20 -0.04 0.97 0.73 1gusA1 VAL 44 HG23 0.00 0.00 -0.11 -0.04 0.95 0.80 1gusA1 GLU 45 H 0.00 0.48 -0.27 -0.55 8.60 8.27 1gusA1 GLU 45 HA 0.00 0.06 0.31 -0.75 4.29 3.91 1gusA1 GLU 45 HB2 0.00 0.08 0.14 -0.04 2.09 2.27 1gusA1 GLU 45 HB3 0.00 -0.02 0.01 -0.04 1.99 1.93 1gusA1 GLU 45 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 1gusA1 GLU 45 HG3 0.00 0.21 0.05 -0.04 2.34 2.57 1gusA1 GLU 46 H 0.00 0.43 -0.09 -0.55 8.60 8.39 1gusA1 GLU 46 HA 0.00 0.07 0.40 -0.75 4.29 4.01 1gusA1 GLU 46 HB2 0.00 -0.02 0.11 -0.04 2.09 2.14 1gusA1 GLU 46 HB3 0.00 -0.03 0.06 -0.04 1.99 1.98 1gusA1 GLU 46 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 1gusA1 GLU 46 HG3 0.00 0.30 0.19 -0.04 2.34 2.79 1gusA1 LEU 47 H 0.00 0.66 -0.17 -0.55 8.37 8.32 1gusA1 LEU 47 HA 0.00 0.10 0.65 -0.75 4.35 4.35 1gusA1 LEU 47 HB2 0.00 -0.01 -0.02 -0.04 1.64 1.57 1gusA1 LEU 47 HB3 0.00 -0.04 0.08 -0.04 1.64 1.65 1gusA1 LEU 47 HG 0.00 0.11 0.04 -0.04 1.64 1.75 1gusA1 LEU 47 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.80 1gusA1 LEU 47 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 1gusA1 GLY 48 H 0.00 0.28 -0.73 -0.55 8.43 7.43 1gusA1 GLY 48 HA2 0.00 0.05 0.28 -0.51 4.01 3.83 1gusA1 GLY 48 HA3 0.00 -0.04 0.32 -0.51 4.01 3.79 1gusA1 VAL 49 H 0.00 0.39 -0.13 -0.55 8.24 7.95 1gusA1 VAL 49 HA 0.00 0.05 0.46 -0.75 4.13 3.89 1gusA1 VAL 49 HB 0.00 -0.06 0.07 -0.04 2.12 2.08 1gusA1 VAL 49 HG13 0.00 -0.03 -0.20 -0.04 0.97 0.70 1gusA1 VAL 49 HG23 0.00 0.00 -0.09 -0.04 0.95 0.82 1gusA1 LYS 50 H 0.00 0.24 0.21 -0.55 8.42 8.31 1gusA1 LYS 50 HA 0.00 0.09 0.67 -0.75 4.32 4.33 1gusA1 LYS 50 HB2 0.00 0.01 -0.08 -0.04 1.87 1.76 1gusA1 LYS 50 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 1gusA1 LYS 50 HG2 0.00 -0.00 -0.18 -0.04 1.46 1.23 1gusA1 LYS 50 HG3 0.00 0.15 -0.79 -0.04 1.46 0.78 1gusA1 LYS 50 HD2 0.00 0.03 -0.06 -0.04 1.69 1.62 1gusA1 LYS 50 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.54 1gusA1 LYS 50 HE2 0.00 -0.00 -0.11 -0.04 2.99 2.83 1gusA1 LYS 50 HE3 0.00 0.05 -0.05 -0.04 2.99 2.95 1gusA1 GLU 51 H 0.00 0.12 0.09 -0.55 8.60 8.26 1gusA1 GLU 51 HA 0.00 0.01 0.28 -0.75 4.29 3.82 1gusA1 GLU 51 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 1gusA1 GLU 51 HB3 0.00 0.08 -0.04 -0.04 1.99 1.99 1gusA1 GLU 51 HG2 0.00 -0.01 -0.22 -0.04 2.34 2.06 1gusA1 GLU 51 HG3 0.00 -0.05 -0.03 -0.04 2.34 2.21 1gusA1 GLY 52 H 0.00 0.63 0.32 -0.55 8.43 8.84 1gusA1 GLY 52 HA2 0.00 0.02 0.39 -0.51 4.01 3.91 1gusA1 GLY 52 HA3 0.00 0.09 0.61 -0.51 4.01 4.20 1gusA1 ALA 53 H 0.00 0.44 -0.20 -0.55 8.40 8.09 1gusA1 ALA 53 HA 0.00 0.06 0.43 -0.75 4.34 4.08 1gusA1 ALA 53 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1gusA1 GLU 54 H 0.00 0.15 0.24 -0.55 8.60 8.44 1gusA1 GLU 54 HA 0.00 0.23 0.90 -0.75 4.29 4.66 1gusA1 GLU 54 HB2 0.00 -0.04 0.23 -0.04 2.09 2.24 1gusA1 GLU 54 HB3 0.00 -0.00 0.08 -0.04 1.99 2.03 1gusA1 GLU 54 HG2 0.00 0.03 0.02 -0.04 2.34 2.34 1gusA1 GLU 54 HG3 0.00 0.04 0.08 -0.04 2.34 2.42 1gusA1 LEU 55 H 0.00 0.80 0.41 -0.55 8.37 9.03 1gusA1 LEU 55 HA 0.00 0.16 0.78 -0.75 4.35 4.54 1gusA1 LEU 55 HB2 0.00 -0.04 -0.20 -0.04 1.64 1.36 1gusA1 LEU 55 HB3 0.00 -0.04 -0.01 -0.04 1.64 1.55 1gusA1 LEU 55 HG 0.00 -0.07 -0.77 -0.04 1.64 0.76 1gusA1 LEU 55 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.73 1gusA1 LEU 55 HD23 0.00 0.05 -0.01 -0.04 0.89 0.88 1gusA1 THR 56 H 0.00 0.24 0.11 -0.55 8.28 8.07 1gusA1 THR 56 HA 0.00 0.27 0.97 -0.75 4.39 4.88 1gusA1 THR 56 HB 0.00 -0.01 0.02 -0.04 4.32 4.29 1gusA1 THR 56 HG23 0.00 0.01 -0.37 -0.04 1.22 0.81 1gusA1 ALA 57 H 0.00 0.66 0.23 -0.55 8.40 8.74 1gusA1 ALA 57 HA 0.00 0.09 0.68 -0.75 4.34 4.36 1gusA1 ALA 57 HB3 0.00 -0.00 -0.03 -0.04 1.41 1.34 1gusA1 VAL 58 H 0.00 0.21 0.15 -0.55 8.24 8.04 1gusA1 VAL 58 HA 0.00 0.51 1.01 -0.75 4.13 4.90 1gusA1 VAL 58 HB 0.00 -0.06 0.07 -0.04 2.12 2.09 1gusA1 VAL 58 HG13 0.00 0.01 -0.15 -0.04 0.97 0.79 1gusA1 VAL 58 HG23 0.00 0.03 -0.26 -0.04 0.95 0.67 1gusA1 VAL 59 H 0.00 0.53 0.19 -0.55 8.24 8.41 1gusA1 VAL 59 HA 0.00 0.16 0.95 -0.75 4.13 4.49 1gusA1 VAL 59 HB 0.00 -0.03 -0.03 -0.04 2.12 2.03 1gusA1 VAL 59 HG13 0.00 0.06 -0.14 -0.04 0.97 0.85 1gusA1 VAL 59 HG23 0.00 0.01 -0.29 -0.04 0.95 0.63 1gusA1 LYS 60 H 0.00 0.18 0.13 -0.55 8.42 8.17 1gusA1 LYS 60 HA 0.00 0.01 0.63 -0.75 4.32 4.20 1gusA1 LYS 60 HB2 0.00 0.06 0.11 -0.04 1.87 2.00 1gusA1 LYS 60 HB3 0.00 0.02 0.08 -0.04 1.79 1.85 1gusA1 LYS 60 HG2 0.00 -0.16 -0.03 -0.04 1.46 1.23 1gusA1 LYS 60 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 1gusA1 LYS 60 HD2 0.00 0.03 0.00 -0.04 1.69 1.68 1gusA1 LYS 60 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1gusA1 LYS 60 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1gusA1 LYS 60 HE3 0.00 0.05 -0.01 -0.04 2.99 2.99 1gusA1 SER 61 H 0.00 0.13 0.23 -0.55 8.46 8.27 1gusA1 SER 61 HA 0.00 0.12 0.30 -0.75 4.49 4.16 1gusA1 SER 61 HB2 0.00 0.00 0.13 -0.04 3.95 4.04 1gusA1 SER 61 HB3 0.00 0.00 0.01 -0.04 3.93 3.90 1gusA1 THR 62 H 0.00 0.03 -0.15 -0.55 8.28 7.62 1gusA1 THR 62 HA 0.00 0.17 0.59 -0.75 4.39 4.40 1gusA1 THR 62 HB 0.00 0.05 0.10 -0.04 4.32 4.43 1gusA1 THR 62 HG23 0.00 0.00 0.04 -0.04 1.22 1.21 1gusA1 ASP 63 H 0.00 0.46 -0.45 -0.55 8.40 7.86 1gusA1 ASP 63 HA 0.00 0.17 0.78 -0.75 4.63 4.83 1gusA1 ASP 63 HB2 0.00 0.09 0.05 -0.04 2.71 2.81 1gusA1 ASP 63 HB3 0.00 -0.02 0.14 -0.04 2.70 2.78 1gusA1 VAL 64 H 0.00 0.42 -0.24 -0.55 8.24 7.87 1gusA1 VAL 64 HA 0.00 0.12 0.97 -0.75 4.13 4.47 1gusA1 VAL 64 HB 0.00 0.07 0.17 -0.04 2.12 2.32 1gusA1 VAL 64 HG13 0.00 0.01 -0.12 -0.04 0.97 0.81 1gusA1 VAL 64 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.81 1gusA1 MET 65 H 0.00 0.13 0.12 -0.55 8.47 8.18 1gusA1 MET 65 HA 0.00 0.14 0.69 -0.75 4.52 4.60 1gusA1 MET 65 HB2 0.00 -0.02 0.03 -0.04 2.15 2.12 1gusA1 MET 65 HB3 0.00 0.01 0.01 -0.04 2.03 2.01 1gusA1 MET 65 HG2 0.00 0.01 -0.04 -0.04 2.63 2.57 1gusA1 MET 65 HG3 0.00 0.02 -0.24 -0.04 2.56 2.30 1gusA1 MET 65 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.03 1gusA1 ILE 66 H 0.00 0.20 0.15 -0.55 8.25 8.05 1gusA1 ILE 66 HA 0.00 0.19 0.94 -0.75 4.18 4.55 1gusA1 ILE 66 HB 0.00 -0.03 0.08 -0.04 1.89 1.90 1gusA1 ILE 66 HG12 0.00 0.03 -0.25 -0.04 1.49 1.23 1gusA1 ILE 66 HG13 0.00 -0.01 -0.06 -0.04 1.21 1.09 1gusA1 ILE 66 HG23 0.00 -0.01 -0.21 -0.04 0.93 0.67 1gusA1 ILE 66 HD13 0.00 0.06 -0.07 -0.04 0.88 0.83 1gusA1 LEU 67 H 0.00 0.26 0.14 -0.55 8.37 8.22 1gusA1 LEU 67 HA 0.00 0.12 0.80 -0.75 4.35 4.52 1gusA1 LEU 67 HB2 0.00 0.01 -0.05 -0.04 1.64 1.56 1gusA1 LEU 67 HB3 0.00 0.03 0.09 -0.04 1.64 1.72 1gusA1 LEU 67 HG 0.00 0.02 -0.28 -0.04 1.64 1.34 1gusA1 LEU 67 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 1gusA1 LEU 67 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1gusA1 ALA 68 H 0.00 0.12 0.04 -0.55 8.40 8.02 1gusA1 ALA 68 HA 0.00 0.29 0.79 -0.75 4.34 4.66 1gusA1 ALA 68 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36