============================================================================= 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 ============================================================================= 1o78A17 MET 1 HA 0.00 -0.06 0.19 -0.75 4.52 3.90 1o78A17 MET 1 HB2 0.00 -0.03 0.09 -0.04 2.15 2.17 1o78A17 MET 1 HB3 0.00 0.02 0.20 -0.04 2.03 2.21 1o78A17 MET 1 HG2 0.00 -0.01 0.07 -0.04 2.63 2.65 1o78A17 MET 1 HG3 0.00 -0.02 0.06 -0.04 2.56 2.56 1o78A17 MET 1 HE3 0.00 0.01 0.05 -0.04 2.10 2.12 1o78A17 LYS 2 H 0.00 0.05 0.07 -0.55 8.42 7.98 1o78A17 LYS 2 HA 0.00 0.07 0.34 -0.75 4.32 3.98 1o78A17 LYS 2 HB2 0.00 -0.00 0.11 -0.04 1.87 1.94 1o78A17 LYS 2 HB3 0.00 -0.06 0.02 -0.04 1.79 1.71 1o78A17 LYS 2 HG2 0.00 0.02 0.07 -0.04 1.46 1.51 1o78A17 LYS 2 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 1o78A17 LYS 2 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1o78A17 LYS 2 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1o78A17 LYS 2 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1o78A17 LYS 2 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1o78A17 LEU 3 H 0.00 0.15 0.04 -0.55 8.37 8.01 1o78A17 LEU 3 HA 0.00 0.12 0.72 -0.75 4.35 4.44 1o78A17 LEU 3 HB2 0.00 0.13 -0.16 -0.04 1.64 1.56 1o78A17 LEU 3 HB3 0.00 -0.02 0.13 -0.04 1.64 1.71 1o78A17 LEU 3 HG 0.00 -0.05 -0.18 -0.04 1.64 1.37 1o78A17 LEU 3 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 1o78A17 LEU 3 HD23 0.00 0.01 -0.10 -0.04 0.89 0.75 1o78A17 LYS 4 H 0.00 0.14 -0.09 -0.55 8.42 7.91 1o78A17 LYS 4 HA 0.00 0.22 0.91 -0.75 4.32 4.70 1o78A17 LYS 4 HB2 0.00 -0.04 0.11 -0.04 1.87 1.90 1o78A17 LYS 4 HB3 0.00 0.04 0.00 -0.04 1.79 1.79 1o78A17 LYS 4 HG2 0.00 0.12 -0.19 -0.04 1.46 1.35 1o78A17 LYS 4 HG3 0.00 -0.06 -0.22 -0.04 1.46 1.14 1o78A17 LYS 4 HD2 0.00 0.00 -0.04 -0.04 1.69 1.61 1o78A17 LYS 4 HD3 0.00 0.01 -0.03 -0.04 1.68 1.63 1o78A17 LYS 4 HE2 0.00 0.03 -0.03 -0.04 2.99 2.94 1o78A17 LYS 4 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1o78A17 VAL 5 H 0.00 0.17 0.06 -0.55 8.24 7.93 1o78A17 VAL 5 HA 0.00 0.15 0.82 -0.75 4.13 4.35 1o78A17 VAL 5 HB 0.00 0.02 -0.00 -0.04 2.12 2.09 1o78A17 VAL 5 HG13 0.00 0.09 -0.30 -0.04 0.97 0.73 1o78A17 VAL 5 HG23 0.00 -0.00 0.03 -0.04 0.95 0.93 1o78A17 THR 6 H 0.00 0.14 0.05 -0.55 8.28 7.92 1o78A17 THR 6 HA 0.00 0.01 0.34 -0.75 4.39 3.98 1o78A17 THR 6 HB 0.00 0.19 0.05 -0.04 4.32 4.52 1o78A17 THR 6 HG23 0.00 -0.00 -0.02 -0.04 1.22 1.16 1o78A17 VAL 7 H 0.00 0.04 -0.05 -0.55 8.24 7.67 1o78A17 VAL 7 HA 0.00 0.04 0.28 -0.75 4.13 3.70 1o78A17 VAL 7 HB 0.00 -0.01 -0.03 -0.04 2.12 2.04 1o78A17 VAL 7 HG13 0.00 0.01 -0.07 -0.04 0.97 0.86 1o78A17 VAL 7 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.84 1o78A17 ASN 8 H 0.00 0.13 0.12 -0.55 8.53 8.24 1o78A17 ASN 8 HA 0.00 -0.01 0.37 -0.75 4.76 4.37 1o78A17 ASN 8 HB2 0.00 0.01 0.22 -0.04 2.88 3.07 1o78A17 ASN 8 HB3 0.00 0.02 0.13 -0.04 2.79 2.89 1o78A17 ASN 8 HD21 0.00 0.01 0.05 -0.04 7.03 7.05 1o78A17 ASN 8 HD22 0.00 -0.01 0.04 -0.04 7.74 7.73 1o78A17 GLY 9 H 0.00 0.05 0.28 -0.55 8.43 8.22 1o78A17 GLY 9 HA2 0.00 0.06 0.39 -0.51 4.01 3.95 1o78A17 GLY 9 HA3 0.00 0.03 0.27 -0.51 4.01 3.80 1o78A17 ALA 10 H 0.00 0.04 0.14 -0.55 8.40 8.04 1o78A17 ALA 10 HA 0.00 0.02 0.51 -0.75 4.34 4.11 1o78A17 ALA 10 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 1o78A17 GLY 11 H 0.00 0.12 0.24 -0.55 8.43 8.24 1o78A17 GLY 11 HA2 0.00 0.01 0.33 -0.51 4.01 3.84 1o78A17 GLY 11 HA3 0.00 0.19 0.88 -0.51 4.01 4.58 1o78A17 LYS 12 H 0.00 0.06 0.19 -0.55 8.42 8.11 1o78A17 LYS 12 HA 0.00 0.02 0.35 -0.75 4.32 3.93 1o78A17 LYS 12 HB2 0.00 0.37 -0.19 -0.04 1.87 2.00 1o78A17 LYS 12 HB3 0.00 -0.18 0.15 -0.04 1.79 1.72 1o78A17 LYS 12 HG2 0.00 0.01 -0.00 -0.04 1.46 1.43 1o78A17 LYS 12 HG3 0.00 -0.09 -0.03 -0.04 1.46 1.29 1o78A17 LYS 12 HD2 0.00 -0.05 -0.13 -0.04 1.69 1.47 1o78A17 LYS 12 HD3 0.00 0.16 -0.35 -0.04 1.68 1.44 1o78A17 LYS 12 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1o78A17 LYS 12 HE3 0.00 0.00 -0.06 -0.04 2.99 2.89 1o78A17 ALA 13 H 0.00 0.04 0.10 -0.55 8.40 7.99 1o78A17 ALA 13 HA 0.00 0.02 0.37 -0.75 4.34 3.98 1o78A17 ALA 13 HB3 0.00 -0.02 0.02 -0.04 1.41 1.37 1o78A17 GLY 14 H 0.00 0.02 -0.08 -0.55 8.43 7.83 1o78A17 GLY 14 HA2 0.00 0.04 0.28 -0.51 4.01 3.82 1o78A17 GLY 14 HA3 0.00 0.27 0.68 -0.51 4.01 4.45 1o78A17 GLU 15 H 0.00 0.15 -0.09 -0.55 8.60 8.12 1o78A17 GLU 15 HA 0.00 0.02 0.35 -0.75 4.29 3.91 1o78A17 GLU 15 HB2 0.00 0.00 -0.12 -0.04 2.09 1.93 1o78A17 GLU 15 HB3 0.00 0.22 0.06 -0.04 1.99 2.24 1o78A17 GLU 15 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 1o78A17 GLU 15 HG3 0.00 -0.00 0.03 -0.04 2.34 2.32 1o78A17 GLY 16 H 0.00 0.15 -0.06 -0.55 8.43 7.97 1o78A17 GLY 16 HA2 0.00 0.15 0.86 -0.51 4.01 4.51 1o78A17 GLY 16 HA3 0.00 0.06 0.31 -0.51 4.01 3.86 1o78A17 GLU 17 H 0.00 0.17 -0.37 -0.55 8.60 7.85 1o78A17 GLU 17 HA 0.00 0.20 0.32 -0.75 4.29 4.05 1o78A17 GLU 17 HB2 0.00 -0.34 -0.02 -0.04 2.09 1.68 1o78A17 GLU 17 HB3 0.00 -0.03 -0.19 -0.04 1.99 1.73 1o78A17 GLU 17 HG2 0.00 0.01 -0.72 -0.04 2.34 1.59 1o78A17 GLU 17 HG3 0.00 -0.02 -0.13 -0.04 2.34 2.16 1o78A17 ILE 18 H 0.00 0.11 0.21 -0.55 8.25 8.03 1o78A17 ILE 18 HA 0.00 0.22 0.88 -0.75 4.18 4.53 1o78A17 ILE 18 HB 0.00 -0.07 0.13 -0.04 1.89 1.91 1o78A17 ILE 18 HG12 0.00 0.02 -0.03 -0.04 1.49 1.44 1o78A17 ILE 18 HG13 0.00 0.14 -0.30 -0.04 1.21 1.01 1o78A17 ILE 18 HG23 0.00 0.04 -0.05 -0.04 0.93 0.88 1o78A17 ILE 18 HD13 0.00 -0.05 0.02 -0.04 0.88 0.81 1o78A17 PRO 19 HA 0.00 0.26 -0.14 -0.51 4.44 4.05 1o78A17 PRO 19 HB2 0.00 -0.02 -0.22 -0.04 2.28 2.00 1o78A17 PRO 19 HB3 0.00 -0.02 -0.34 -0.04 2.02 1.62 1o78A17 PRO 19 HG2 0.00 0.07 0.02 -0.04 2.03 2.08 1o78A17 PRO 19 HG3 0.00 0.04 -0.02 -0.04 2.03 2.00 1o78A17 PRO 19 HD2 0.00 0.15 0.19 -0.04 3.68 3.98 1o78A17 PRO 19 HD3 0.00 0.14 0.11 -0.04 3.65 3.86 1o78A17 ALA 20 H 0.00 0.33 0.07 -0.55 8.40 8.25 1o78A17 ALA 20 HA 0.00 0.28 0.79 -0.75 4.34 4.66 1o78A17 ALA 20 HB3 0.00 0.03 0.12 -0.04 1.41 1.51 1o78A17 PRO 21 HA 0.00 -0.14 0.41 -0.51 4.44 4.20 1o78A17 PRO 21 HB2 0.00 0.09 0.16 -0.04 2.28 2.48 1o78A17 PRO 21 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 1o78A17 PRO 21 HG2 0.00 0.08 0.00 -0.04 2.03 2.08 1o78A17 PRO 21 HG3 0.00 0.06 -0.02 -0.04 2.03 2.03 1o78A17 PRO 21 HD2 0.00 0.26 0.02 -0.04 3.68 3.92 1o78A17 PRO 21 HD3 0.00 0.00 -0.58 -0.04 3.65 3.03 1o78A17 LEU 22 H 0.00 0.62 0.11 -0.55 8.37 8.55 1o78A17 LEU 22 HA 0.00 0.20 0.79 -0.75 4.35 4.59 1o78A17 LEU 22 HB2 0.00 -0.01 -0.08 -0.04 1.64 1.50 1o78A17 LEU 22 HB3 0.00 0.11 -0.07 -0.04 1.64 1.64 1o78A17 LEU 22 HG 0.00 0.00 -0.10 -0.04 1.64 1.50 1o78A17 LEU 22 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1o78A17 LEU 22 HD23 0.00 -0.03 -0.38 -0.04 0.89 0.44 1o78A17 ALA 23 H 0.00 -0.07 0.11 -0.55 8.40 7.89 1o78A17 ALA 23 HA 0.00 0.00 0.19 -0.75 4.34 3.78 1o78A17 ALA 23 HB3 0.00 -0.00 -0.04 -0.04 1.41 1.33 1o78A17 GLY 24 H 0.00 -0.03 0.27 -0.55 8.43 8.13 1o78A17 GLY 24 HA2 0.00 0.34 0.93 -0.51 4.01 4.77 1o78A17 GLY 24 HA3 0.00 -0.01 0.46 -0.51 4.01 3.95 1o78A17 THR 25 H 0.00 0.35 0.25 -0.55 8.28 8.33 1o78A17 THR 25 HA 0.00 0.16 0.95 -0.75 4.39 4.75 1o78A17 THR 25 HB 0.00 0.11 0.06 -0.04 4.32 4.45 1o78A17 THR 25 HG23 0.00 0.03 -0.09 -0.04 1.22 1.12 1o78A17 VAL 26 H 0.00 0.23 -0.00 -0.55 8.24 7.92 1o78A17 VAL 26 HA 0.00 0.19 0.67 -0.75 4.13 4.24 1o78A17 VAL 26 HB 0.00 -0.10 0.06 -0.04 2.12 2.04 1o78A17 VAL 26 HG13 0.00 0.00 0.05 -0.04 0.97 0.98 1o78A17 VAL 26 HG23 0.00 -0.01 -0.27 -0.04 0.95 0.63 1o78A17 SER 27 H 0.00 0.42 0.30 -0.55 8.46 8.64 1o78A17 SER 27 HA 0.00 0.19 0.85 -0.75 4.49 4.77 1o78A17 SER 27 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 1o78A17 SER 27 HB3 0.00 -0.02 -0.03 -0.04 3.93 3.84 1o78A17 LYS 28 H 0.00 0.19 0.27 -0.55 8.42 8.32 1o78A17 LYS 28 HA 0.00 0.05 0.43 -0.75 4.32 4.05 1o78A17 LYS 28 HB2 0.00 -0.09 -0.58 -0.04 1.87 1.16 1o78A17 LYS 28 HB3 0.00 0.05 -0.13 -0.04 1.79 1.67 1o78A17 LYS 28 HG2 0.00 -0.04 0.12 -0.04 1.46 1.51 1o78A17 LYS 28 HG3 0.00 0.18 0.34 -0.04 1.46 1.94 1o78A17 LYS 28 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 1o78A17 LYS 28 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.59 1o78A17 LYS 28 HE2 0.00 0.01 -0.08 -0.04 2.99 2.88 1o78A17 LYS 28 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 1o78A17 ILE 29 H 0.00 0.21 0.18 -0.55 8.25 8.09 1o78A17 ILE 29 HA 0.00 0.08 1.03 -0.75 4.18 4.54 1o78A17 ILE 29 HB 0.00 -0.06 -0.01 -0.04 1.89 1.78 1o78A17 ILE 29 HG12 0.00 0.15 -0.02 -0.04 1.49 1.58 1o78A17 ILE 29 HG13 0.00 -0.19 0.17 -0.04 1.21 1.15 1o78A17 ILE 29 HG23 0.00 0.01 0.07 -0.04 0.93 0.97 1o78A17 ILE 29 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 1o78A17 LEU 30 H 0.00 0.47 0.37 -0.55 8.37 8.66 1o78A17 LEU 30 HA 0.00 0.15 0.83 -0.75 4.35 4.58 1o78A17 LEU 30 HB2 0.00 -0.04 -0.51 -0.04 1.64 1.05 1o78A17 LEU 30 HB3 0.00 0.09 -0.11 -0.04 1.64 1.58 1o78A17 LEU 30 HG 0.00 -0.04 -0.26 -0.04 1.64 1.30 1o78A17 LEU 30 HD13 0.00 0.00 -0.01 -0.04 0.93 0.89 1o78A17 LEU 30 HD23 0.00 0.03 -0.55 -0.04 0.89 0.33 1o78A17 VAL 31 H 0.00 0.09 0.26 -0.55 8.24 8.04 1o78A17 VAL 31 HA 0.00 0.16 0.87 -0.75 4.13 4.40 1o78A17 VAL 31 HB 0.00 -0.02 0.09 -0.04 2.12 2.15 1o78A17 VAL 31 HG13 0.00 -0.00 0.01 -0.04 0.97 0.93 1o78A17 VAL 31 HG23 0.00 0.02 -0.06 -0.04 0.95 0.87 1o78A17 LYS 32 H 0.00 0.14 0.10 -0.55 8.42 8.11 1o78A17 LYS 32 HA 0.00 0.18 0.81 -0.75 4.32 4.56 1o78A17 LYS 32 HB2 0.00 0.02 -0.08 -0.04 1.87 1.76 1o78A17 LYS 32 HB3 0.00 0.10 -0.08 -0.04 1.79 1.77 1o78A17 LYS 32 HG2 0.00 -0.06 0.12 -0.04 1.46 1.48 1o78A17 LYS 32 HG3 0.00 0.02 -0.05 -0.04 1.46 1.39 1o78A17 LYS 32 HD2 0.00 0.05 -0.02 -0.04 1.69 1.68 1o78A17 LYS 32 HD3 0.00 -0.01 0.06 -0.04 1.68 1.69 1o78A17 LYS 32 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1o78A17 LYS 32 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1o78A17 GLU 33 H 0.00 0.14 0.11 -0.55 8.60 8.30 1o78A17 GLU 33 HA 0.00 0.07 0.58 -0.75 4.29 4.18 1o78A17 GLU 33 HB2 0.00 0.04 0.01 -0.04 2.09 2.09 1o78A17 GLU 33 HB3 0.00 -0.01 0.05 -0.04 1.99 1.99 1o78A17 GLU 33 HG2 0.00 0.02 0.08 -0.04 2.34 2.40 1o78A17 GLU 33 HG3 0.00 -0.03 0.17 -0.04 2.34 2.43 1o78A17 GLY 34 H 0.00 0.40 0.25 -0.55 8.43 8.53 1o78A17 GLY 34 HA2 0.00 0.09 0.55 -0.51 4.01 4.14 1o78A17 GLY 34 HA3 0.00 0.05 0.31 -0.51 4.01 3.87 1o78A17 ASP 35 H 0.00 0.09 -0.07 -0.55 8.40 7.87 1o78A17 ASP 35 HA 0.00 0.21 0.87 -0.75 4.63 4.96 1o78A17 ASP 35 HB2 0.00 0.02 -0.28 -0.04 2.71 2.41 1o78A17 ASP 35 HB3 0.00 0.00 -0.09 -0.04 2.70 2.58 1o78A17 THR 36 H 0.00 0.16 0.18 -0.55 8.28 8.08 1o78A17 THR 36 HA 0.00 0.22 1.11 -0.75 4.39 4.96 1o78A17 THR 36 HB 0.00 -0.04 0.17 -0.04 4.32 4.41 1o78A17 THR 36 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 1o78A17 VAL 37 H 0.00 0.51 0.34 -0.55 8.24 8.53 1o78A17 VAL 37 HA 0.00 0.19 0.91 -0.75 4.13 4.48 1o78A17 VAL 37 HB 0.00 -0.01 0.12 -0.04 2.12 2.19 1o78A17 VAL 37 HG13 0.00 0.03 -0.21 -0.04 0.97 0.75 1o78A17 VAL 37 HG23 0.00 0.00 -0.13 -0.04 0.95 0.79 1o78A17 LYS 38 H 0.00 0.20 0.20 -0.55 8.42 8.27 1o78A17 LYS 38 HA 0.00 0.06 0.84 -0.75 4.32 4.47 1o78A17 LYS 38 HB2 0.00 0.04 -0.24 -0.04 1.87 1.63 1o78A17 LYS 38 HB3 0.00 -0.02 -0.09 -0.04 1.79 1.64 1o78A17 LYS 38 HG2 0.00 0.09 -0.15 -0.04 1.46 1.36 1o78A17 LYS 38 HG3 0.00 -0.06 0.09 -0.04 1.46 1.44 1o78A17 LYS 38 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1o78A17 LYS 38 HD3 0.00 0.01 -0.08 -0.04 1.68 1.57 1o78A17 LYS 38 HE2 0.00 0.03 -0.10 -0.04 2.99 2.88 1o78A17 LYS 38 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 1o78A17 ALA 39 H 0.00 0.10 -0.18 -0.55 8.40 7.77 1o78A17 ALA 39 HA 0.00 0.13 0.07 -0.75 4.34 3.79 1o78A17 ALA 39 HB3 0.00 0.02 0.05 -0.04 1.41 1.45 1o78A17 GLY 40 H 0.00 0.23 0.25 -0.55 8.43 8.36 1o78A17 GLY 40 HA2 0.00 0.20 0.82 -0.51 4.01 4.53 1o78A17 GLY 40 HA3 0.00 0.00 0.28 -0.51 4.01 3.79 1o78A17 GLN 41 H 0.00 0.53 0.19 -0.55 8.47 8.65 1o78A17 GLN 41 HA 0.00 0.12 0.74 -0.75 4.36 4.47 1o78A17 GLN 41 HB2 0.00 0.06 0.20 -0.04 2.15 2.37 1o78A17 GLN 41 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1o78A17 GLN 41 HG2 0.00 0.05 0.04 -0.04 2.40 2.45 1o78A17 GLN 41 HG3 0.00 0.01 -0.04 -0.04 2.39 2.32 1o78A17 GLN 41 HE21 0.00 0.04 0.05 -0.04 6.97 7.02 1o78A17 GLN 41 HE22 0.00 0.09 0.06 -0.04 7.69 7.80 1o78A17 THR 42 H 0.00 0.17 0.12 -0.55 8.28 8.02 1o78A17 THR 42 HA 0.00 -0.00 -0.14 -0.75 4.39 3.49 1o78A17 THR 42 HB 0.00 0.03 0.01 -0.04 4.32 4.32 1o78A17 THR 42 HG23 0.00 0.00 -0.10 -0.04 1.22 1.08 1o78A17 VAL 43 H 0.00 0.67 0.22 -0.55 8.24 8.58 1o78A17 VAL 43 HA 0.00 0.18 0.79 -0.75 4.13 4.35 1o78A17 VAL 43 HB 0.00 -0.10 0.04 -0.04 2.12 2.01 1o78A17 VAL 43 HG13 0.00 0.04 -0.12 -0.04 0.97 0.85 1o78A17 VAL 43 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 1o78A17 LEU 44 H 0.00 0.24 0.31 -0.55 8.37 8.37 1o78A17 LEU 44 HA 0.00 0.02 0.97 -0.75 4.35 4.58 1o78A17 LEU 44 HB2 0.00 0.04 0.02 -0.04 1.64 1.65 1o78A17 LEU 44 HB3 0.00 0.05 0.01 -0.04 1.64 1.66 1o78A17 LEU 44 HG 0.00 0.00 0.16 -0.04 1.64 1.76 1o78A17 LEU 44 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.71 1o78A17 LEU 44 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1o78A17 VAL 45 H 0.00 0.39 0.31 -0.55 8.24 8.39 1o78A17 VAL 45 HA 0.00 0.46 0.93 -0.75 4.13 4.77 1o78A17 VAL 45 HB 0.00 -0.04 0.28 -0.04 2.12 2.31 1o78A17 VAL 45 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.82 1o78A17 VAL 45 HG23 0.00 0.01 -0.43 -0.04 0.95 0.48 1o78A17 LEU 46 H 0.00 0.48 0.25 -0.55 8.37 8.55 1o78A17 LEU 46 HA 0.00 0.11 0.65 -0.75 4.35 4.36 1o78A17 LEU 46 HB2 0.00 0.02 -0.36 -0.04 1.64 1.26 1o78A17 LEU 46 HB3 0.00 0.03 -0.10 -0.04 1.64 1.53 1o78A17 LEU 46 HG 0.00 -0.17 -0.17 -0.04 1.64 1.26 1o78A17 LEU 46 HD13 0.00 -0.01 -0.21 -0.04 0.93 0.66 1o78A17 LEU 46 HD23 0.00 0.02 -0.30 -0.04 0.89 0.56 1o78A17 GLU 47 H 0.00 0.22 0.15 -0.55 8.60 8.42 1o78A17 GLU 47 HA 0.00 0.41 0.98 -0.75 4.29 4.93 1o78A17 GLU 47 HB2 0.00 -0.11 0.13 -0.04 2.09 2.06 1o78A17 GLU 47 HB3 0.00 0.05 0.03 -0.04 1.99 2.02 1o78A17 GLU 47 HG2 0.00 0.23 0.17 -0.04 2.34 2.69 1o78A17 GLU 47 HG3 0.00 -0.17 0.13 -0.04 2.34 2.26 1o78A17 ALA 48 H 0.00 0.02 -0.06 -0.55 8.40 7.82 1o78A17 ALA 48 HA 0.00 0.06 0.51 -0.75 4.34 4.16 1o78A17 ALA 48 HB3 0.00 0.06 -0.10 -0.04 1.41 1.33 1o78A17 MET 49 H 0.00 0.15 0.09 -0.55 8.47 8.16 1o78A17 MET 49 HA 0.00 0.02 0.35 -0.75 4.52 4.14 1o78A17 MET 49 HB2 0.00 -0.06 -0.47 -0.04 2.15 1.58 1o78A17 MET 49 HB3 0.00 0.11 0.16 -0.04 2.03 2.27 1o78A17 MET 49 HG2 0.00 0.04 0.06 -0.04 2.63 2.68 1o78A17 MET 49 HG3 0.00 -0.01 0.12 -0.04 2.56 2.62 1o78A17 MET 49 HE3 0.00 -0.00 0.04 -0.04 2.10 2.10 1o78A17 LYS 50 H 0.00 -0.23 -0.55 -0.55 8.42 7.09 1o78A17 LYS 50 HA 0.00 0.15 0.50 -0.75 4.32 4.21 1o78A17 LYS 50 HB2 0.00 0.23 -0.45 -0.04 1.87 1.61 1o78A17 LYS 50 HB3 0.00 -0.05 -0.06 -0.04 1.79 1.64 1o78A17 LYS 50 HG2 0.00 -0.07 0.15 -0.04 1.46 1.49 1o78A17 LYS 50 HG3 0.00 0.08 0.13 -0.04 1.46 1.63 1o78A17 LYS 50 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1o78A17 LYS 50 HD3 0.00 0.01 -0.01 -0.04 1.68 1.63 1o78A17 LYS 50 HE2 0.00 -0.04 0.05 -0.04 2.99 2.96 1o78A17 LYS 50 HE3 0.00 -0.00 0.04 -0.04 2.99 2.98 1o78A17 MET 51 H 0.00 0.00 0.02 -0.55 8.47 7.94 1o78A17 MET 51 HA 0.00 0.01 0.37 -0.75 4.52 4.14 1o78A17 MET 51 HB2 0.00 0.18 -0.48 -0.04 2.15 1.81 1o78A17 MET 51 HB3 0.00 0.06 0.09 -0.04 2.03 2.13 1o78A17 MET 51 HG2 0.00 -0.03 0.03 -0.04 2.63 2.59 1o78A17 MET 51 HG3 0.00 0.00 -0.11 -0.04 2.56 2.41 1o78A17 MET 51 HE3 0.00 0.00 -0.03 -0.04 2.10 2.03 1o78A17 GLU 52 H 0.00 0.32 0.38 -0.55 8.60 8.76 1o78A17 GLU 52 HA 0.00 0.03 0.38 -0.75 4.29 3.95 1o78A17 GLU 52 HB2 0.00 -0.22 -0.78 -0.04 2.09 1.05 1o78A17 GLU 52 HB3 0.00 0.28 0.23 -0.04 1.99 2.46 1o78A17 GLU 52 HG2 0.00 0.01 -0.03 -0.04 2.34 2.28 1o78A17 GLU 52 HG3 0.00 0.00 -0.08 -0.04 2.34 2.22 1o78A17 THR 53 H 0.00 0.71 0.50 -0.55 8.28 8.93 1o78A17 THR 53 HA 0.00 -0.16 0.34 -0.75 4.39 3.82 1o78A17 THR 53 HB 0.00 -0.02 0.05 -0.04 4.32 4.32 1o78A17 THR 53 HG23 0.00 -0.02 -0.12 -0.04 1.22 1.03 1o78A17 GLU 54 H 0.00 0.09 0.30 -0.55 8.60 8.44 1o78A17 GLU 54 HA 0.00 -0.02 0.40 -0.75 4.29 3.91 1o78A17 GLU 54 HB2 0.00 0.08 0.27 -0.04 2.09 2.40 1o78A17 GLU 54 HB3 0.00 -0.05 0.09 -0.04 1.99 1.99 1o78A17 GLU 54 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 1o78A17 GLU 54 HG3 0.00 -0.01 0.04 -0.04 2.34 2.34 1o78A17 ILE 55 H 0.00 0.64 0.45 -0.55 8.25 8.79 1o78A17 ILE 55 HA 0.00 0.14 0.65 -0.75 4.18 4.22 1o78A17 ILE 55 HB 0.00 -0.25 0.32 -0.04 1.89 1.92 1o78A17 ILE 55 HG12 0.00 0.35 -0.12 -0.04 1.49 1.68 1o78A17 ILE 55 HG13 0.00 -0.12 -0.24 -0.04 1.21 0.81 1o78A17 ILE 55 HG23 0.00 0.01 -0.08 -0.04 0.93 0.82 1o78A17 ILE 55 HD13 0.00 0.01 -0.20 -0.04 0.88 0.65 1o78A17 ASN 56 H 0.00 0.29 0.00 -0.55 8.53 8.28 1o78A17 ASN 56 HA 0.00 -0.06 -0.28 -0.75 4.76 3.67 1o78A17 ASN 56 HB2 0.00 -0.07 -0.12 -0.04 2.88 2.65 1o78A17 ASN 56 HB3 0.00 0.04 -0.02 -0.04 2.79 2.77 1o78A17 ASN 56 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.95 1o78A17 ASN 56 HD22 0.00 -0.01 -0.05 -0.04 7.74 7.64 1o78A17 ALA 57 H 0.00 0.33 0.08 -0.55 8.40 8.26 1o78A17 ALA 57 HA 0.00 0.04 0.40 -0.75 4.34 4.03 1o78A17 ALA 57 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 1o78A17 PRO 58 HA 0.00 0.13 0.41 -0.51 4.44 4.47 1o78A17 PRO 58 HB2 0.00 0.03 -0.04 -0.04 2.28 2.22 1o78A17 PRO 58 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1o78A17 PRO 58 HG2 0.00 0.04 -0.01 -0.04 2.03 2.02 1o78A17 PRO 58 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 1o78A17 PRO 58 HD2 0.00 0.09 0.17 -0.04 3.68 3.90 1o78A17 PRO 58 HD3 0.00 0.16 0.16 -0.04 3.65 3.93 1o78A17 THR 59 H 0.00 0.19 -0.20 -0.55 8.28 7.72 1o78A17 THR 59 HA 0.00 0.07 0.36 -0.75 4.39 4.07 1o78A17 THR 59 HB 0.00 0.05 0.05 -0.04 4.32 4.39 1o78A17 THR 59 HG23 0.00 0.00 0.11 -0.04 1.22 1.29 1o78A17 ASP 60 H 0.00 0.19 0.15 -0.55 8.40 8.19 1o78A17 ASP 60 HA 0.00 0.24 0.71 -0.75 4.63 4.83 1o78A17 ASP 60 HB2 0.00 -0.27 0.16 -0.04 2.71 2.57 1o78A17 ASP 60 HB3 0.00 0.03 0.18 -0.04 2.70 2.87 1o78A17 GLY 61 H 0.00 0.58 0.32 -0.55 8.43 8.79 1o78A17 GLY 61 HA2 0.00 0.18 0.62 -0.51 4.01 4.30 1o78A17 GLY 61 HA3 0.00 0.01 0.32 -0.51 4.01 3.83 1o78A17 LYS 62 H 0.00 0.25 0.17 -0.55 8.42 8.28 1o78A17 LYS 62 HA 0.00 0.26 1.06 -0.75 4.32 4.88 1o78A17 LYS 62 HB2 0.00 -0.03 -0.15 -0.04 1.87 1.64 1o78A17 LYS 62 HB3 0.00 -0.02 -0.05 -0.04 1.79 1.68 1o78A17 LYS 62 HG2 0.00 0.00 -0.27 -0.04 1.46 1.15 1o78A17 LYS 62 HG3 0.00 0.02 -0.37 -0.04 1.46 1.07 1o78A17 LYS 62 HD2 0.00 -0.02 -0.13 -0.04 1.69 1.50 1o78A17 LYS 62 HD3 0.00 -0.03 -0.13 -0.04 1.68 1.48 1o78A17 LYS 62 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.84 1o78A17 LYS 62 HE3 0.00 -0.02 -0.23 -0.04 2.99 2.69 1o78A17 VAL 63 H 0.00 0.64 0.27 -0.55 8.24 8.60 1o78A17 VAL 63 HA 0.00 0.26 0.64 -0.75 4.13 4.28 1o78A17 VAL 63 HB 0.00 -0.20 0.39 -0.04 2.12 2.27 1o78A17 VAL 63 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 1o78A17 VAL 63 HG23 0.00 0.02 -0.02 -0.04 0.95 0.91 1o78A17 GLU 64 H 0.00 0.45 0.22 -0.55 8.60 8.73 1o78A17 GLU 64 HA 0.00 0.06 0.37 -0.75 4.29 3.96 1o78A17 GLU 64 HB2 0.00 -0.13 -0.07 -0.04 2.09 1.84 1o78A17 GLU 64 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 1o78A17 GLU 64 HG2 0.00 0.15 -0.06 -0.04 2.34 2.39 1o78A17 GLU 64 HG3 0.00 -0.14 -0.09 -0.04 2.34 2.06 1o78A17 LYS 65 H 0.00 0.24 -0.28 -0.55 8.42 7.82 1o78A17 LYS 65 HA 0.00 0.09 0.37 -0.75 4.32 4.03 1o78A17 LYS 65 HB2 0.00 -0.09 -0.61 -0.04 1.87 1.13 1o78A17 LYS 65 HB3 0.00 -0.05 -0.13 -0.04 1.79 1.58 1o78A17 LYS 65 HG2 0.00 -0.05 0.20 -0.04 1.46 1.57 1o78A17 LYS 65 HG3 0.00 0.20 0.21 -0.04 1.46 1.83 1o78A17 LYS 65 HD2 0.00 0.01 0.02 -0.04 1.69 1.69 1o78A17 LYS 65 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.55 1o78A17 LYS 65 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.84 1o78A17 LYS 65 HE3 0.00 -0.04 0.05 -0.04 2.99 2.96 1o78A17 VAL 66 H 0.00 0.29 0.15 -0.55 8.24 8.12 1o78A17 VAL 66 HA 0.00 0.04 1.02 -0.75 4.13 4.43 1o78A17 VAL 66 HB 0.00 0.01 0.10 -0.04 2.12 2.20 1o78A17 VAL 66 HG13 0.00 0.02 -0.10 -0.04 0.97 0.85 1o78A17 VAL 66 HG23 0.00 -0.04 -0.36 -0.04 0.95 0.51 1o78A17 LEU 67 H 0.00 0.24 0.24 -0.55 8.37 8.31 1o78A17 LEU 67 HA 0.00 0.18 0.88 -0.75 4.35 4.66 1o78A17 LEU 67 HB2 0.00 0.03 -0.01 -0.04 1.64 1.62 1o78A17 LEU 67 HB3 0.00 -0.11 -0.14 -0.04 1.64 1.35 1o78A17 LEU 67 HG 0.00 0.16 0.02 -0.04 1.64 1.78 1o78A17 LEU 67 HD13 0.00 0.05 -0.28 -0.04 0.93 0.66 1o78A17 LEU 67 HD23 0.00 -0.08 -0.43 -0.04 0.89 0.34 1o78A17 VAL 68 H 0.00 0.13 0.20 -0.55 8.24 8.02 1o78A17 VAL 68 HA 0.00 0.11 0.50 -0.75 4.13 3.99 1o78A17 VAL 68 HB 0.00 -0.05 0.15 -0.04 2.12 2.17 1o78A17 VAL 68 HG13 0.00 0.01 0.15 -0.04 0.97 1.09 1o78A17 VAL 68 HG23 0.00 -0.05 -0.02 -0.04 0.95 0.83 1o78A17 LYS 69 H 0.00 0.23 0.18 -0.55 8.42 8.28 1o78A17 LYS 69 HA 0.00 0.05 0.54 -0.75 4.32 4.15 1o78A17 LYS 69 HB2 0.00 -0.01 -0.28 -0.04 1.87 1.53 1o78A17 LYS 69 HB3 0.00 0.08 -0.02 -0.04 1.79 1.80 1o78A17 LYS 69 HG2 0.00 -0.10 0.08 -0.04 1.46 1.39 1o78A17 LYS 69 HG3 0.00 0.26 0.16 -0.04 1.46 1.83 1o78A17 LYS 69 HD2 0.00 0.01 -0.10 -0.04 1.69 1.56 1o78A17 LYS 69 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.56 1o78A17 LYS 69 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.87 1o78A17 LYS 69 HE3 0.00 0.05 -0.03 -0.04 2.99 2.97 1o78A17 GLU 70 H 0.00 0.10 0.11 -0.55 8.60 8.26 1o78A17 GLU 70 HA 0.00 0.02 0.25 -0.75 4.29 3.81 1o78A17 GLU 70 HB2 0.00 -0.00 0.14 -0.04 2.09 2.19 1o78A17 GLU 70 HB3 0.00 0.07 -0.06 -0.04 1.99 1.96 1o78A17 GLU 70 HG2 0.00 -0.04 -0.09 -0.04 2.34 2.16 1o78A17 GLU 70 HG3 0.00 -0.12 0.06 -0.04 2.34 2.24 1o78A17 ARG 71 H 0.00 0.09 -0.05 -0.55 8.46 7.95 1o78A17 ARG 71 HA 0.00 0.07 0.33 -0.75 4.34 3.98 1o78A17 ARG 71 HB2 0.00 -0.09 -0.60 -0.04 1.90 1.17 1o78A17 ARG 71 HB3 0.00 0.07 0.13 -0.04 1.80 1.96 1o78A17 ARG 71 HG2 0.00 -0.01 0.02 -0.04 1.67 1.64 1o78A17 ARG 71 HG3 0.00 -0.01 -0.00 -0.04 1.67 1.61 1o78A17 ARG 71 HD2 0.00 0.02 -0.06 -0.04 3.22 3.13 1o78A17 ARG 71 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1o78A17 ASP 72 H 0.00 0.61 -0.56 -0.55 8.40 7.90 1o78A17 ASP 72 HA 0.00 -0.02 0.40 -0.75 4.63 4.25 1o78A17 ASP 72 HB2 0.00 0.13 0.17 -0.04 2.71 2.98 1o78A17 ASP 72 HB3 0.00 -0.09 0.09 -0.04 2.70 2.66 1o78A17 ALA 73 H 0.00 0.21 0.25 -0.55 8.40 8.31 1o78A17 ALA 73 HA 0.00 0.01 0.37 -0.75 4.34 3.97 1o78A17 ALA 73 HB3 0.00 0.03 -0.06 -0.04 1.41 1.35 1o78A17 VAL 74 H 0.00 0.69 0.25 -0.55 8.24 8.63 1o78A17 VAL 74 HA 0.00 -0.18 0.52 -0.75 4.13 3.72 1o78A17 VAL 74 HB 0.00 0.28 0.01 -0.04 2.12 2.36 1o78A17 VAL 74 HG13 0.00 -0.02 0.00 -0.04 0.97 0.91 1o78A17 VAL 74 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 1o78A17 GLN 75 H 0.00 -0.05 0.16 -0.55 8.47 8.03 1o78A17 GLN 75 HA 0.00 -0.08 0.36 -0.75 4.36 3.89 1o78A17 GLN 75 HB2 0.00 0.29 -0.10 -0.04 2.15 2.30 1o78A17 GLN 75 HB3 0.00 0.05 0.10 -0.04 2.02 2.12 1o78A17 GLN 75 HG2 0.00 -0.02 0.04 -0.04 2.40 2.38 1o78A17 GLN 75 HG3 0.00 -0.10 -0.11 -0.04 2.39 2.13 1o78A17 GLN 75 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 1o78A17 GLN 75 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1o78A17 GLY 76 H 0.00 -0.08 -0.01 -0.55 8.43 7.79 1o78A17 GLY 76 HA2 0.00 -0.05 0.43 -0.51 4.01 3.88 1o78A17 GLY 76 HA3 0.00 0.23 0.31 -0.51 4.01 4.04 1o78A17 GLY 77 H 0.00 0.02 -0.28 -0.55 8.43 7.63 1o78A17 GLY 77 HA2 0.00 0.24 0.65 -0.51 4.01 4.39 1o78A17 GLY 77 HA3 0.00 -0.02 0.18 -0.51 4.01 3.66 1o78A17 GLN 78 H 0.00 -0.05 -0.04 -0.55 8.47 7.84 1o78A17 GLN 78 HA 0.00 0.14 0.71 -0.75 4.36 4.45 1o78A17 GLN 78 HB2 0.00 -0.05 -0.19 -0.04 2.15 1.87 1o78A17 GLN 78 HB3 0.00 0.13 -0.12 -0.04 2.02 1.99 1o78A17 GLN 78 HG2 0.00 0.01 0.06 -0.04 2.40 2.43 1o78A17 GLN 78 HG3 0.00 0.09 -0.26 -0.04 2.39 2.17 1o78A17 GLN 78 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.85 1o78A17 GLN 78 HE22 0.00 0.02 -0.06 -0.04 7.69 7.61 1o78A17 GLY 79 H 0.00 0.22 -0.19 -0.55 8.43 7.92 1o78A17 GLY 79 HA2 0.00 0.00 0.00 -0.51 4.01 3.50 1o78A17 GLY 79 HA3 0.00 -0.03 -0.32 -0.51 4.01 3.15 1o78A17 LEU 80 H 0.00 0.22 0.07 -0.55 8.37 8.11 1o78A17 LEU 80 HA 0.00 0.15 0.68 -0.75 4.35 4.42 1o78A17 LEU 80 HB2 0.00 -0.06 0.29 -0.04 1.64 1.83 1o78A17 LEU 80 HB3 0.00 -0.00 0.06 -0.04 1.64 1.66 1o78A17 LEU 80 HG 0.00 0.01 -0.02 -0.04 1.64 1.58 1o78A17 LEU 80 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.74 1o78A17 LEU 80 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1o78A17 ILE 81 H 0.00 0.17 0.19 -0.55 8.25 8.06 1o78A17 ILE 81 HA 0.00 -0.05 0.72 -0.75 4.18 4.10 1o78A17 ILE 81 HB 0.00 0.24 0.15 -0.04 1.89 2.24 1o78A17 ILE 81 HG12 0.00 0.03 -0.11 -0.04 1.49 1.37 1o78A17 ILE 81 HG13 0.00 -0.15 0.05 -0.04 1.21 1.07 1o78A17 ILE 81 HG23 0.00 -0.03 -0.21 -0.04 0.93 0.65 1o78A17 ILE 81 HD13 0.00 -0.02 -0.34 -0.04 0.88 0.48 1o78A17 LYS 82 H 0.00 0.47 0.08 -0.55 8.42 8.41 1o78A17 LYS 82 HA 0.00 -0.05 0.39 -0.75 4.32 3.90 1o78A17 LYS 82 HB2 0.00 0.03 -0.01 -0.04 1.87 1.85 1o78A17 LYS 82 HB3 0.00 -0.17 -0.00 -0.04 1.79 1.58 1o78A17 LYS 82 HG2 0.00 0.05 -0.08 -0.04 1.46 1.39 1o78A17 LYS 82 HG3 0.00 -0.14 0.06 -0.04 1.46 1.34 1o78A17 LYS 82 HD2 0.00 -0.06 -0.08 -0.04 1.69 1.52 1o78A17 LYS 82 HD3 0.00 0.07 -0.05 -0.04 1.68 1.65 1o78A17 LYS 82 HE2 0.00 -0.16 0.01 -0.04 2.99 2.80 1o78A17 LYS 82 HE3 0.00 0.10 0.04 -0.04 2.99 3.08 1o78A17 ILE 83 H 0.00 0.05 0.11 -0.55 8.25 7.86 1o78A17 ILE 83 HA 0.00 0.21 0.73 -0.75 4.18 4.37 1o78A17 ILE 83 HB 0.00 0.04 -0.35 -0.04 1.89 1.54 1o78A17 ILE 83 HG12 0.00 0.00 -0.04 -0.04 1.49 1.41 1o78A17 ILE 83 HG13 0.00 0.05 0.11 -0.04 1.21 1.33 1o78A17 ILE 83 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.73 1o78A17 ILE 83 HD13 0.00 -0.01 -0.24 -0.04 0.88 0.58 1o78A17 GLY 84 H 0.00 -0.04 0.05 -0.55 8.43 7.89 1o78A17 GLY 84 HA2 0.00 0.09 0.25 -0.51 4.01 3.84 1o78A17 GLY 84 HA3 0.00 0.15 0.32 -0.51 4.01 3.97