============================================================================= 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 ============================================================================= 1o78A12 MET 1 HA 0.00 -0.06 0.17 -0.75 4.52 3.87 1o78A12 MET 1 HB2 0.00 0.01 0.04 -0.04 2.15 2.16 1o78A12 MET 1 HB3 0.00 -0.03 0.04 -0.04 2.03 2.00 1o78A12 MET 1 HG2 0.00 -0.03 -0.04 -0.04 2.63 2.52 1o78A12 MET 1 HG3 0.00 -0.03 -0.15 -0.04 2.56 2.34 1o78A12 MET 1 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.01 1o78A12 LYS 2 H 0.00 0.10 0.09 -0.55 8.42 8.05 1o78A12 LYS 2 HA 0.00 0.17 0.85 -0.75 4.32 4.59 1o78A12 LYS 2 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 1o78A12 LYS 2 HB3 0.00 0.04 -0.05 -0.04 1.79 1.74 1o78A12 LYS 2 HG2 0.00 -0.07 0.08 -0.04 1.46 1.43 1o78A12 LYS 2 HG3 0.00 0.10 -0.03 -0.04 1.46 1.49 1o78A12 LYS 2 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 1o78A12 LYS 2 HD3 0.00 -0.01 0.01 -0.04 1.68 1.63 1o78A12 LYS 2 HE2 0.00 -0.01 -0.12 -0.04 2.99 2.82 1o78A12 LYS 2 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1o78A12 LEU 3 H 0.00 0.09 0.16 -0.55 8.37 8.08 1o78A12 LEU 3 HA 0.00 0.19 0.68 -0.75 4.35 4.47 1o78A12 LEU 3 HB2 0.00 0.02 0.07 -0.04 1.64 1.68 1o78A12 LEU 3 HB3 0.00 -0.01 0.01 -0.04 1.64 1.60 1o78A12 LEU 3 HG 0.00 0.01 0.10 -0.04 1.64 1.71 1o78A12 LEU 3 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 1o78A12 LEU 3 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.83 1o78A12 LYS 4 H 0.00 -0.04 0.03 -0.55 8.42 7.86 1o78A12 LYS 4 HA 0.00 0.08 0.48 -0.75 4.32 4.12 1o78A12 LYS 4 HB2 0.00 -0.07 0.17 -0.04 1.87 1.93 1o78A12 LYS 4 HB3 0.00 0.02 0.13 -0.04 1.79 1.90 1o78A12 LYS 4 HG2 0.00 0.01 -0.03 -0.04 1.46 1.40 1o78A12 LYS 4 HG3 0.00 0.04 0.02 -0.04 1.46 1.48 1o78A12 LYS 4 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 1o78A12 LYS 4 HD3 0.00 0.02 -0.00 -0.04 1.68 1.65 1o78A12 LYS 4 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1o78A12 LYS 4 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1o78A12 VAL 5 H 0.00 0.28 0.23 -0.55 8.24 8.20 1o78A12 VAL 5 HA 0.00 0.12 0.81 -0.75 4.13 4.30 1o78A12 VAL 5 HB 0.00 0.06 -0.32 -0.04 2.12 1.81 1o78A12 VAL 5 HG13 0.00 -0.00 0.07 -0.04 0.97 1.00 1o78A12 VAL 5 HG23 0.00 -0.03 -0.09 -0.04 0.95 0.80 1o78A12 THR 6 H 0.00 0.23 0.08 -0.55 8.28 8.03 1o78A12 THR 6 HA 0.00 0.12 0.77 -0.75 4.39 4.53 1o78A12 THR 6 HB 0.00 0.07 -0.06 -0.04 4.32 4.29 1o78A12 THR 6 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 1o78A12 VAL 7 H 0.00 0.18 0.14 -0.55 8.24 8.00 1o78A12 VAL 7 HA 0.00 0.10 0.55 -0.75 4.13 4.02 1o78A12 VAL 7 HB 0.00 -0.16 0.04 -0.04 2.12 1.96 1o78A12 VAL 7 HG13 0.00 0.05 0.01 -0.04 0.97 0.99 1o78A12 VAL 7 HG23 0.00 -0.02 0.03 -0.04 0.95 0.91 1o78A12 ASN 8 H 0.00 0.18 0.07 -0.55 8.53 8.24 1o78A12 ASN 8 HA 0.00 0.21 0.70 -0.75 4.76 4.91 1o78A12 ASN 8 HB2 0.00 0.02 0.09 -0.04 2.88 2.94 1o78A12 ASN 8 HB3 0.00 0.01 0.18 -0.04 2.79 2.94 1o78A12 ASN 8 HD21 0.00 -0.01 0.03 -0.04 7.03 7.01 1o78A12 ASN 8 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71 1o78A12 GLY 9 H 0.00 0.07 -0.51 -0.55 8.43 7.45 1o78A12 GLY 9 HA2 0.00 0.27 0.90 -0.51 4.01 4.67 1o78A12 GLY 9 HA3 0.00 0.00 0.22 -0.51 4.01 3.72 1o78A12 ALA 10 H 0.00 -0.02 -0.10 -0.55 8.40 7.73 1o78A12 ALA 10 HA 0.00 0.25 0.83 -0.75 4.34 4.66 1o78A12 ALA 10 HB3 0.00 -0.00 0.05 -0.04 1.41 1.41 1o78A12 GLY 11 H 0.00 0.07 -0.21 -0.55 8.43 7.74 1o78A12 GLY 11 HA2 0.00 0.23 0.75 -0.51 4.01 4.48 1o78A12 GLY 11 HA3 0.00 0.02 0.41 -0.51 4.01 3.93 1o78A12 LYS 12 H 0.00 -0.00 0.17 -0.55 8.42 8.04 1o78A12 LYS 12 HA 0.00 0.14 0.59 -0.75 4.32 4.30 1o78A12 LYS 12 HB2 0.00 -0.05 -0.45 -0.04 1.87 1.33 1o78A12 LYS 12 HB3 0.00 0.00 -0.00 -0.04 1.79 1.75 1o78A12 LYS 12 HG2 0.00 0.02 0.08 -0.04 1.46 1.52 1o78A12 LYS 12 HG3 0.00 -0.03 0.11 -0.04 1.46 1.50 1o78A12 LYS 12 HD2 0.00 -0.06 -0.04 -0.04 1.69 1.55 1o78A12 LYS 12 HD3 0.00 0.07 -0.02 -0.04 1.68 1.69 1o78A12 LYS 12 HE2 0.00 -0.04 0.05 -0.04 2.99 2.96 1o78A12 LYS 12 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1o78A12 ALA 13 H 0.00 -0.04 0.18 -0.55 8.40 8.00 1o78A12 ALA 13 HA 0.00 -0.03 0.33 -0.75 4.34 3.89 1o78A12 ALA 13 HB3 0.00 0.05 -0.03 -0.04 1.41 1.39 1o78A12 GLY 14 H 0.00 -0.01 0.09 -0.55 8.43 7.96 1o78A12 GLY 14 HA2 0.00 0.03 0.24 -0.51 4.01 3.77 1o78A12 GLY 14 HA3 0.00 0.32 0.81 -0.51 4.01 4.63 1o78A12 GLU 15 H 0.00 0.15 -0.03 -0.55 8.60 8.18 1o78A12 GLU 15 HA 0.00 0.02 0.33 -0.75 4.29 3.89 1o78A12 GLU 15 HB2 0.00 -0.03 -0.40 -0.04 2.09 1.62 1o78A12 GLU 15 HB3 0.00 0.13 0.13 -0.04 1.99 2.21 1o78A12 GLU 15 HG2 0.00 -0.03 0.13 -0.04 2.34 2.40 1o78A12 GLU 15 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1o78A12 GLY 16 H 0.00 -0.22 -0.54 -0.55 8.43 7.12 1o78A12 GLY 16 HA2 0.00 0.16 0.44 -0.51 4.01 4.10 1o78A12 GLY 16 HA3 0.00 0.08 0.39 -0.51 4.01 3.96 1o78A12 GLU 17 H 0.00 0.14 0.14 -0.55 8.60 8.33 1o78A12 GLU 17 HA 0.00 0.26 0.89 -0.75 4.29 4.69 1o78A12 GLU 17 HB2 0.00 -0.06 0.01 -0.04 2.09 2.00 1o78A12 GLU 17 HB3 0.00 0.08 -0.25 -0.04 1.99 1.78 1o78A12 GLU 17 HG2 0.00 -0.27 0.01 -0.04 2.34 2.04 1o78A12 GLU 17 HG3 0.00 0.15 -0.24 -0.04 2.34 2.20 1o78A12 ILE 18 H 0.00 0.16 0.14 -0.55 8.25 8.00 1o78A12 ILE 18 HA 0.00 0.28 0.92 -0.75 4.18 4.63 1o78A12 ILE 18 HB 0.00 -0.11 0.23 -0.04 1.89 1.96 1o78A12 ILE 18 HG12 0.00 0.02 -0.07 -0.04 1.49 1.40 1o78A12 ILE 18 HG13 0.00 0.16 -0.42 -0.04 1.21 0.91 1o78A12 ILE 18 HG23 0.00 0.02 -0.07 -0.04 0.93 0.84 1o78A12 ILE 18 HD13 0.00 -0.01 -0.09 -0.04 0.88 0.74 1o78A12 PRO 19 HA 0.00 0.24 0.12 -0.51 4.44 4.28 1o78A12 PRO 19 HB2 0.00 0.08 -0.26 -0.04 2.28 2.06 1o78A12 PRO 19 HB3 0.00 -0.10 -0.36 -0.04 2.02 1.52 1o78A12 PRO 19 HG2 0.00 0.08 -0.01 -0.04 2.03 2.06 1o78A12 PRO 19 HG3 0.00 0.02 -0.08 -0.04 2.03 1.93 1o78A12 PRO 19 HD2 0.00 0.18 0.15 -0.04 3.68 3.97 1o78A12 PRO 19 HD3 0.00 0.03 -0.23 -0.04 3.65 3.40 1o78A12 ALA 20 H 0.00 0.35 0.26 -0.55 8.40 8.46 1o78A12 ALA 20 HA 0.00 0.10 0.54 -0.75 4.34 4.22 1o78A12 ALA 20 HB3 0.00 0.08 0.17 -0.04 1.41 1.62 1o78A12 PRO 21 HA 0.00 0.08 0.45 -0.51 4.44 4.46 1o78A12 PRO 21 HB2 0.00 0.02 0.00 -0.04 2.28 2.26 1o78A12 PRO 21 HB3 0.00 0.05 0.11 -0.04 2.02 2.13 1o78A12 PRO 21 HG2 0.00 -0.00 0.10 -0.04 2.03 2.09 1o78A12 PRO 21 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 1o78A12 PRO 21 HD2 0.00 0.09 0.26 -0.04 3.68 3.98 1o78A12 PRO 21 HD3 0.00 0.22 0.24 -0.04 3.65 4.07 1o78A12 LEU 22 H 0.00 0.14 -0.04 -0.55 8.37 7.92 1o78A12 LEU 22 HA 0.00 0.16 0.88 -0.75 4.35 4.64 1o78A12 LEU 22 HB2 0.00 -0.01 -0.06 -0.04 1.64 1.53 1o78A12 LEU 22 HB3 0.00 0.04 0.04 -0.04 1.64 1.67 1o78A12 LEU 22 HG 0.00 -0.17 0.14 -0.04 1.64 1.57 1o78A12 LEU 22 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1o78A12 LEU 22 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 1o78A12 ALA 23 H 0.00 0.10 0.09 -0.55 8.40 8.05 1o78A12 ALA 23 HA 0.00 -0.08 0.00 -0.75 4.34 3.50 1o78A12 ALA 23 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 1o78A12 GLY 24 H 0.00 0.04 0.04 -0.55 8.43 7.97 1o78A12 GLY 24 HA2 0.00 0.09 0.21 -0.51 4.01 3.80 1o78A12 GLY 24 HA3 0.00 0.12 0.64 -0.51 4.01 4.26 1o78A12 THR 25 H 0.00 0.13 0.20 -0.55 8.28 8.07 1o78A12 THR 25 HA 0.00 -0.00 0.43 -0.75 4.39 4.07 1o78A12 THR 25 HB 0.00 -0.10 0.21 -0.04 4.32 4.39 1o78A12 THR 25 HG23 0.00 0.04 0.06 -0.04 1.22 1.29 1o78A12 VAL 26 H 0.00 0.08 0.02 -0.55 8.24 7.79 1o78A12 VAL 26 HA 0.00 0.04 -0.16 -0.75 4.13 3.26 1o78A12 VAL 26 HB 0.00 -0.04 0.05 -0.04 2.12 2.09 1o78A12 VAL 26 HG13 0.00 0.04 0.00 -0.04 0.97 0.98 1o78A12 VAL 26 HG23 0.00 -0.02 0.06 -0.04 0.95 0.95 1o78A12 SER 27 H 0.00 -0.01 -0.23 -0.55 8.46 7.68 1o78A12 SER 27 HA 0.00 -0.00 -0.02 -0.75 4.49 3.71 1o78A12 SER 27 HB2 0.00 0.48 -0.66 -0.04 3.95 3.73 1o78A12 SER 27 HB3 0.00 -0.14 0.30 -0.04 3.93 4.04 1o78A12 LYS 28 H 0.00 0.16 -0.08 -0.55 8.42 7.95 1o78A12 LYS 28 HA 0.00 -0.03 0.41 -0.75 4.32 3.95 1o78A12 LYS 28 HB2 0.00 -0.05 0.16 -0.04 1.87 1.94 1o78A12 LYS 28 HB3 0.00 0.12 -0.03 -0.04 1.79 1.84 1o78A12 LYS 28 HG2 0.00 -0.06 0.04 -0.04 1.46 1.39 1o78A12 LYS 28 HG3 0.00 -0.03 0.03 -0.04 1.46 1.41 1o78A12 LYS 28 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 1o78A12 LYS 28 HD3 0.00 0.10 -0.05 -0.04 1.68 1.69 1o78A12 LYS 28 HE2 0.00 0.06 -0.03 -0.04 2.99 2.98 1o78A12 LYS 28 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 1o78A12 ILE 29 H 0.00 0.11 0.31 -0.55 8.25 8.12 1o78A12 ILE 29 HA 0.00 -0.02 0.60 -0.75 4.18 4.01 1o78A12 ILE 29 HB 0.00 -0.01 0.22 -0.04 1.89 2.05 1o78A12 ILE 29 HG12 0.00 0.18 -0.09 -0.04 1.49 1.54 1o78A12 ILE 29 HG13 0.00 -0.02 0.13 -0.04 1.21 1.29 1o78A12 ILE 29 HG23 0.00 0.02 0.10 -0.04 0.93 1.01 1o78A12 ILE 29 HD13 0.00 -0.01 -0.00 -0.04 0.88 0.83 1o78A12 LEU 30 H 0.00 0.35 -0.02 -0.55 8.37 8.16 1o78A12 LEU 30 HA 0.00 0.09 0.51 -0.75 4.35 4.20 1o78A12 LEU 30 HB2 0.00 -0.12 -0.31 -0.04 1.64 1.18 1o78A12 LEU 30 HB3 0.00 0.12 -0.08 -0.04 1.64 1.64 1o78A12 LEU 30 HG 0.00 -0.03 -0.09 -0.04 1.64 1.49 1o78A12 LEU 30 HD13 0.00 0.00 0.05 -0.04 0.93 0.94 1o78A12 LEU 30 HD23 0.00 0.01 -0.16 -0.04 0.89 0.69 1o78A12 VAL 31 H 0.00 0.20 0.05 -0.55 8.24 7.95 1o78A12 VAL 31 HA 0.00 0.13 0.63 -0.75 4.13 4.13 1o78A12 VAL 31 HB 0.00 -0.04 0.13 -0.04 2.12 2.16 1o78A12 VAL 31 HG13 0.00 0.04 -0.04 -0.04 0.97 0.93 1o78A12 VAL 31 HG23 0.00 0.02 0.03 -0.04 0.95 0.95 1o78A12 LYS 32 H 0.00 0.11 0.13 -0.55 8.42 8.11 1o78A12 LYS 32 HA 0.00 0.20 0.84 -0.75 4.32 4.61 1o78A12 LYS 32 HB2 0.00 0.05 -0.13 -0.04 1.87 1.75 1o78A12 LYS 32 HB3 0.00 -0.01 -0.04 -0.04 1.79 1.70 1o78A12 LYS 32 HG2 0.00 0.08 0.03 -0.04 1.46 1.53 1o78A12 LYS 32 HG3 0.00 0.01 0.06 -0.04 1.46 1.49 1o78A12 LYS 32 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.59 1o78A12 LYS 32 HD3 0.00 0.05 -0.05 -0.04 1.68 1.64 1o78A12 LYS 32 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1o78A12 LYS 32 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1o78A12 GLU 33 H 0.00 0.15 0.10 -0.55 8.60 8.30 1o78A12 GLU 33 HA 0.00 -0.01 0.40 -0.75 4.29 3.93 1o78A12 GLU 33 HB2 0.00 -0.01 0.06 -0.04 2.09 2.11 1o78A12 GLU 33 HB3 0.00 0.05 0.06 -0.04 1.99 2.05 1o78A12 GLU 33 HG2 0.00 0.03 -0.11 -0.04 2.34 2.22 1o78A12 GLU 33 HG3 0.00 -0.17 -0.09 -0.04 2.34 2.04 1o78A12 GLY 34 H 0.00 0.26 0.20 -0.55 8.43 8.34 1o78A12 GLY 34 HA2 0.00 0.09 0.54 -0.51 4.01 4.12 1o78A12 GLY 34 HA3 0.00 0.07 0.36 -0.51 4.01 3.93 1o78A12 ASP 35 H 0.00 0.09 -0.01 -0.55 8.40 7.93 1o78A12 ASP 35 HA 0.00 0.20 0.85 -0.75 4.63 4.92 1o78A12 ASP 35 HB2 0.00 0.19 -0.11 -0.04 2.71 2.75 1o78A12 ASP 35 HB3 0.00 -0.08 -0.03 -0.04 2.70 2.55 1o78A12 THR 36 H 0.00 0.18 0.15 -0.55 8.28 8.05 1o78A12 THR 36 HA 0.00 0.09 0.99 -0.75 4.39 4.71 1o78A12 THR 36 HB 0.00 -0.02 0.19 -0.04 4.32 4.44 1o78A12 THR 36 HG23 0.00 0.07 -0.05 -0.04 1.22 1.21 1o78A12 VAL 37 H 0.00 0.21 0.31 -0.55 8.24 8.21 1o78A12 VAL 37 HA 0.00 0.05 0.55 -0.75 4.13 3.98 1o78A12 VAL 37 HB 0.00 0.01 0.07 -0.04 2.12 2.16 1o78A12 VAL 37 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.85 1o78A12 VAL 37 HG23 0.00 -0.06 -0.14 -0.04 0.95 0.71 1o78A12 LYS 38 H 0.00 0.11 0.13 -0.55 8.42 8.11 1o78A12 LYS 38 HA 0.00 0.11 0.82 -0.75 4.32 4.49 1o78A12 LYS 38 HB2 0.00 0.06 -0.14 -0.04 1.87 1.76 1o78A12 LYS 38 HB3 0.00 0.00 -0.18 -0.04 1.79 1.57 1o78A12 LYS 38 HG2 0.00 0.01 -0.11 -0.04 1.46 1.32 1o78A12 LYS 38 HG3 0.00 -0.00 0.01 -0.04 1.46 1.43 1o78A12 LYS 38 HD2 0.00 -0.00 -0.09 -0.04 1.69 1.56 1o78A12 LYS 38 HD3 0.00 0.06 -0.12 -0.04 1.68 1.57 1o78A12 LYS 38 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1o78A12 LYS 38 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1o78A12 ALA 39 H 0.00 0.12 -0.15 -0.55 8.40 7.82 1o78A12 ALA 39 HA 0.00 0.09 -0.01 -0.75 4.34 3.67 1o78A12 ALA 39 HB3 0.00 0.00 0.12 -0.04 1.41 1.50 1o78A12 GLY 40 H 0.00 0.20 0.04 -0.55 8.43 8.13 1o78A12 GLY 40 HA2 0.00 0.20 0.84 -0.51 4.01 4.54 1o78A12 GLY 40 HA3 0.00 0.02 0.23 -0.51 4.01 3.75 1o78A12 GLN 41 H 0.00 0.10 0.11 -0.55 8.47 8.13 1o78A12 GLN 41 HA 0.00 0.20 0.83 -0.75 4.36 4.64 1o78A12 GLN 41 HB2 0.00 0.04 -0.27 -0.04 2.15 1.87 1o78A12 GLN 41 HB3 0.00 -0.09 0.15 -0.04 2.02 2.04 1o78A12 GLN 41 HG2 0.00 0.07 -0.18 -0.04 2.40 2.26 1o78A12 GLN 41 HG3 0.00 0.06 -0.01 -0.04 2.39 2.40 1o78A12 GLN 41 HE21 0.00 0.05 -0.01 -0.04 6.97 6.97 1o78A12 GLN 41 HE22 0.00 0.03 -0.04 -0.04 7.69 7.64 1o78A12 THR 42 H 0.00 0.20 0.00 -0.55 8.28 7.93 1o78A12 THR 42 HA 0.00 0.12 -0.24 -0.75 4.39 3.51 1o78A12 THR 42 HB 0.00 0.02 -0.02 -0.04 4.32 4.28 1o78A12 THR 42 HG23 0.00 0.00 0.06 -0.04 1.22 1.24 1o78A12 VAL 43 H 0.00 0.66 0.55 -0.55 8.24 8.91 1o78A12 VAL 43 HA 0.00 0.16 0.75 -0.75 4.13 4.28 1o78A12 VAL 43 HB 0.00 -0.09 0.17 -0.04 2.12 2.16 1o78A12 VAL 43 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.87 1o78A12 VAL 43 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 1o78A12 LEU 44 H 0.00 0.29 0.10 -0.55 8.37 8.22 1o78A12 LEU 44 HA 0.00 0.11 0.75 -0.75 4.35 4.45 1o78A12 LEU 44 HB2 0.00 -0.02 -0.28 -0.04 1.64 1.30 1o78A12 LEU 44 HB3 0.00 -0.04 -0.08 -0.04 1.64 1.48 1o78A12 LEU 44 HG 0.00 0.06 -0.06 -0.04 1.64 1.60 1o78A12 LEU 44 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 1o78A12 LEU 44 HD23 0.00 0.01 -0.14 -0.04 0.89 0.72 1o78A12 VAL 45 H 0.00 0.31 -0.28 -0.55 8.24 7.72 1o78A12 VAL 45 HA 0.00 0.22 0.92 -0.75 4.13 4.52 1o78A12 VAL 45 HB 0.00 -0.10 0.20 -0.04 2.12 2.18 1o78A12 VAL 45 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 1o78A12 VAL 45 HG23 0.00 0.02 -0.22 -0.04 0.95 0.71 1o78A12 LEU 46 H 0.00 0.52 0.18 -0.55 8.37 8.52 1o78A12 LEU 46 HA 0.00 0.01 0.81 -0.75 4.35 4.41 1o78A12 LEU 46 HB2 0.00 0.04 -0.04 -0.04 1.64 1.59 1o78A12 LEU 46 HB3 0.00 0.09 0.09 -0.04 1.64 1.78 1o78A12 LEU 46 HG 0.00 -0.31 0.19 -0.04 1.64 1.47 1o78A12 LEU 46 HD13 0.00 0.09 0.00 -0.04 0.93 0.98 1o78A12 LEU 46 HD23 0.00 0.02 -0.28 -0.04 0.89 0.59 1o78A12 GLU 47 H 0.00 -0.00 0.23 -0.55 8.60 8.28 1o78A12 GLU 47 HA 0.00 0.29 0.89 -0.75 4.29 4.72 1o78A12 GLU 47 HB2 0.00 -0.09 -0.02 -0.04 2.09 1.93 1o78A12 GLU 47 HB3 0.00 0.05 -0.05 -0.04 1.99 1.95 1o78A12 GLU 47 HG2 0.00 -0.07 -0.13 -0.04 2.34 2.10 1o78A12 GLU 47 HG3 0.00 0.04 -0.19 -0.04 2.34 2.15 1o78A12 ALA 48 H 0.00 0.11 0.01 -0.55 8.40 7.97 1o78A12 ALA 48 HA 0.00 0.09 0.47 -0.75 4.34 4.15 1o78A12 ALA 48 HB3 0.00 0.07 -0.06 -0.04 1.41 1.38 1o78A12 MET 49 H 0.00 0.22 0.06 -0.55 8.47 8.20 1o78A12 MET 49 HA 0.00 0.17 0.53 -0.75 4.52 4.46 1o78A12 MET 49 HB2 0.00 0.02 0.13 -0.04 2.15 2.26 1o78A12 MET 49 HB3 0.00 0.07 0.15 -0.04 2.03 2.21 1o78A12 MET 49 HG2 0.00 0.06 0.01 -0.04 2.63 2.66 1o78A12 MET 49 HG3 0.00 -0.03 -0.08 -0.04 2.56 2.41 1o78A12 MET 49 HE3 0.00 0.02 -0.02 -0.04 2.10 2.06 1o78A12 LYS 50 H 0.00 0.44 -0.48 -0.55 8.42 7.83 1o78A12 LYS 50 HA 0.00 -0.01 0.24 -0.75 4.32 3.79 1o78A12 LYS 50 HB2 0.00 0.09 -0.54 -0.04 1.87 1.38 1o78A12 LYS 50 HB3 0.00 0.01 0.22 -0.04 1.79 1.98 1o78A12 LYS 50 HG2 0.00 -0.00 0.04 -0.04 1.46 1.46 1o78A12 LYS 50 HG3 0.00 0.00 0.04 -0.04 1.46 1.46 1o78A12 LYS 50 HD2 0.00 0.01 -0.08 -0.04 1.69 1.57 1o78A12 LYS 50 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1o78A12 LYS 50 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1o78A12 LYS 50 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1o78A12 MET 51 H 0.00 -0.11 -0.46 -0.55 8.47 7.36 1o78A12 MET 51 HA 0.00 0.08 0.56 -0.75 4.52 4.41 1o78A12 MET 51 HB2 0.00 0.25 -0.49 -0.04 2.15 1.87 1o78A12 MET 51 HB3 0.00 -0.04 -0.14 -0.04 2.03 1.81 1o78A12 MET 51 HG2 0.00 -0.08 0.15 -0.04 2.63 2.66 1o78A12 MET 51 HG3 0.00 0.05 0.04 -0.04 2.56 2.61 1o78A12 MET 51 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1o78A12 GLU 52 H 0.00 0.16 0.07 -0.55 8.60 8.28 1o78A12 GLU 52 HA 0.00 -0.01 0.38 -0.75 4.29 3.90 1o78A12 GLU 52 HB2 0.00 0.00 0.15 -0.04 2.09 2.21 1o78A12 GLU 52 HB3 0.00 0.03 -0.06 -0.04 1.99 1.92 1o78A12 GLU 52 HG2 0.00 0.04 -0.04 -0.04 2.34 2.30 1o78A12 GLU 52 HG3 0.00 -0.02 -0.05 -0.04 2.34 2.23 1o78A12 THR 53 H 0.00 0.65 0.36 -0.55 8.28 8.74 1o78A12 THR 53 HA 0.00 0.14 0.79 -0.75 4.39 4.56 1o78A12 THR 53 HB 0.00 -0.00 0.18 -0.04 4.32 4.46 1o78A12 THR 53 HG23 0.00 0.01 -0.19 -0.04 1.22 1.00 1o78A12 GLU 54 H 0.00 0.22 0.08 -0.55 8.60 8.35 1o78A12 GLU 54 HA 0.00 0.07 0.45 -0.75 4.29 4.05 1o78A12 GLU 54 HB2 0.00 -0.02 0.04 -0.04 2.09 2.07 1o78A12 GLU 54 HB3 0.00 0.04 0.10 -0.04 1.99 2.09 1o78A12 GLU 54 HG2 0.00 -0.06 0.20 -0.04 2.34 2.43 1o78A12 GLU 54 HG3 0.00 -0.02 0.11 -0.04 2.34 2.39 1o78A12 ILE 55 H 0.00 0.56 0.40 -0.55 8.25 8.66 1o78A12 ILE 55 HA 0.00 0.10 0.47 -0.75 4.18 3.99 1o78A12 ILE 55 HB 0.00 -0.15 0.29 -0.04 1.89 1.99 1o78A12 ILE 55 HG12 0.00 0.18 0.06 -0.04 1.49 1.69 1o78A12 ILE 55 HG13 0.00 -0.09 -0.18 -0.04 1.21 0.90 1o78A12 ILE 55 HG23 0.00 0.01 -0.09 -0.04 0.93 0.81 1o78A12 ILE 55 HD13 0.00 0.02 -0.10 -0.04 0.88 0.76 1o78A12 ASN 56 H 0.00 0.32 0.19 -0.55 8.53 8.49 1o78A12 ASN 56 HA 0.00 -0.01 -0.16 -0.75 4.76 3.83 1o78A12 ASN 56 HB2 0.00 0.06 0.11 -0.04 2.88 3.01 1o78A12 ASN 56 HB3 0.00 -0.10 -0.09 -0.04 2.79 2.56 1o78A12 ASN 56 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 1o78A12 ASN 56 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 1o78A12 ALA 57 H 0.00 0.54 0.28 -0.55 8.40 8.68 1o78A12 ALA 57 HA 0.00 0.02 0.32 -0.75 4.34 3.92 1o78A12 ALA 57 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1o78A12 PRO 58 HA 0.00 0.15 0.50 -0.51 4.44 4.58 1o78A12 PRO 58 HB2 0.00 0.04 -0.05 -0.04 2.28 2.23 1o78A12 PRO 58 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 1o78A12 PRO 58 HG2 0.00 -0.02 0.02 -0.04 2.03 1.99 1o78A12 PRO 58 HG3 0.00 0.04 0.01 -0.04 2.03 2.04 1o78A12 PRO 58 HD2 0.00 0.12 0.14 -0.04 3.68 3.90 1o78A12 PRO 58 HD3 0.00 0.11 0.15 -0.04 3.65 3.87 1o78A12 THR 59 H 0.00 0.17 -0.07 -0.55 8.28 7.83 1o78A12 THR 59 HA 0.00 0.11 0.53 -0.75 4.39 4.27 1o78A12 THR 59 HB 0.00 -0.06 0.09 -0.04 4.32 4.31 1o78A12 THR 59 HG23 0.00 0.05 -0.06 -0.04 1.22 1.16 1o78A12 ASP 60 H 0.00 0.15 0.09 -0.55 8.40 8.09 1o78A12 ASP 60 HA 0.00 0.16 0.60 -0.75 4.63 4.64 1o78A12 ASP 60 HB2 0.00 -0.10 0.17 -0.04 2.71 2.74 1o78A12 ASP 60 HB3 0.00 0.01 0.19 -0.04 2.70 2.86 1o78A12 GLY 61 H 0.00 0.82 0.31 -0.55 8.43 9.01 1o78A12 GLY 61 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 1o78A12 GLY 61 HA3 0.00 0.07 0.41 -0.51 4.01 3.98 1o78A12 LYS 62 H 0.00 0.11 0.23 -0.55 8.42 8.21 1o78A12 LYS 62 HA 0.00 0.16 1.21 -0.75 4.32 4.94 1o78A12 LYS 62 HB2 0.00 -0.03 -0.16 -0.04 1.87 1.64 1o78A12 LYS 62 HB3 0.00 -0.03 -0.04 -0.04 1.79 1.68 1o78A12 LYS 62 HG2 0.00 0.04 -0.10 -0.04 1.46 1.36 1o78A12 LYS 62 HG3 0.00 -0.06 -0.49 -0.04 1.46 0.86 1o78A12 LYS 62 HD2 0.00 0.02 -0.19 -0.04 1.69 1.49 1o78A12 LYS 62 HD3 0.00 -0.05 -0.11 -0.04 1.68 1.48 1o78A12 LYS 62 HE2 0.00 0.08 -0.14 -0.04 2.99 2.90 1o78A12 LYS 62 HE3 0.00 0.01 -0.12 -0.04 2.99 2.84 1o78A12 VAL 63 H 0.00 0.61 0.37 -0.55 8.24 8.67 1o78A12 VAL 63 HA 0.00 0.37 0.82 -0.75 4.13 4.56 1o78A12 VAL 63 HB 0.00 -0.12 0.38 -0.04 2.12 2.34 1o78A12 VAL 63 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 1o78A12 VAL 63 HG23 0.00 0.02 0.03 -0.04 0.95 0.95 1o78A12 GLU 64 H 0.00 0.66 0.14 -0.55 8.60 8.86 1o78A12 GLU 64 HA 0.00 0.12 0.57 -0.75 4.29 4.23 1o78A12 GLU 64 HB2 0.00 -0.05 -0.22 -0.04 2.09 1.78 1o78A12 GLU 64 HB3 0.00 0.04 -0.04 -0.04 1.99 1.94 1o78A12 GLU 64 HG2 0.00 -0.04 -0.18 -0.04 2.34 2.08 1o78A12 GLU 64 HG3 0.00 0.05 -0.25 -0.04 2.34 2.11 1o78A12 LYS 65 H 0.00 0.14 0.03 -0.55 8.42 8.04 1o78A12 LYS 65 HA 0.00 0.07 0.36 -0.75 4.32 3.99 1o78A12 LYS 65 HB2 0.00 -0.07 -0.65 -0.04 1.87 1.11 1o78A12 LYS 65 HB3 0.00 0.08 -0.11 -0.04 1.79 1.71 1o78A12 LYS 65 HG2 0.00 0.05 0.29 -0.04 1.46 1.75 1o78A12 LYS 65 HG3 0.00 0.00 0.06 -0.04 1.46 1.48 1o78A12 LYS 65 HD2 0.00 0.08 0.05 -0.04 1.69 1.77 1o78A12 LYS 65 HD3 0.00 -0.12 0.14 -0.04 1.68 1.66 1o78A12 LYS 65 HE2 0.00 0.00 0.05 -0.04 2.99 3.00 1o78A12 LYS 65 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1o78A12 VAL 66 H 0.00 0.19 0.15 -0.55 8.24 8.03 1o78A12 VAL 66 HA 0.00 0.06 0.81 -0.75 4.13 4.25 1o78A12 VAL 66 HB 0.00 0.03 0.12 -0.04 2.12 2.24 1o78A12 VAL 66 HG13 0.00 0.01 -0.01 -0.04 0.97 0.93 1o78A12 VAL 66 HG23 0.00 0.00 -0.04 -0.04 0.95 0.88 1o78A12 LEU 67 H 0.00 0.15 0.27 -0.55 8.37 8.24 1o78A12 LEU 67 HA 0.00 0.16 0.83 -0.75 4.35 4.58 1o78A12 LEU 67 HB2 0.00 -0.14 -0.48 -0.04 1.64 0.98 1o78A12 LEU 67 HB3 0.00 0.34 -0.29 -0.04 1.64 1.65 1o78A12 LEU 67 HG 0.00 0.13 -0.21 -0.04 1.64 1.52 1o78A12 LEU 67 HD13 0.00 -0.07 -0.40 -0.04 0.93 0.41 1o78A12 LEU 67 HD23 0.00 0.03 -0.10 -0.04 0.89 0.79 1o78A12 VAL 68 H 0.00 0.49 0.40 -0.55 8.24 8.58 1o78A12 VAL 68 HA 0.00 0.05 0.47 -0.75 4.13 3.90 1o78A12 VAL 68 HB 0.00 -0.04 0.33 -0.04 2.12 2.36 1o78A12 VAL 68 HG13 0.00 -0.04 0.10 -0.04 0.97 0.99 1o78A12 VAL 68 HG23 0.00 -0.03 0.20 -0.04 0.95 1.08 1o78A12 LYS 69 H 0.00 0.14 0.24 -0.55 8.42 8.24 1o78A12 LYS 69 HA 0.00 0.15 0.69 -0.75 4.32 4.41 1o78A12 LYS 69 HB2 0.00 0.02 0.09 -0.04 1.87 1.93 1o78A12 LYS 69 HB3 0.00 0.01 0.12 -0.04 1.79 1.88 1o78A12 LYS 69 HG2 0.00 0.10 -0.09 -0.04 1.46 1.43 1o78A12 LYS 69 HG3 0.00 0.00 0.06 -0.04 1.46 1.48 1o78A12 LYS 69 HD2 0.00 -0.02 0.02 -0.04 1.69 1.66 1o78A12 LYS 69 HD3 0.00 0.01 0.03 -0.04 1.68 1.67 1o78A12 LYS 69 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 1o78A12 LYS 69 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1o78A12 GLU 70 H 0.00 -0.03 -0.03 -0.55 8.60 7.99 1o78A12 GLU 70 HA 0.00 0.05 0.26 -0.75 4.29 3.85 1o78A12 GLU 70 HB2 0.00 -0.02 -0.20 -0.04 2.09 1.82 1o78A12 GLU 70 HB3 0.00 0.30 0.11 -0.04 1.99 2.36 1o78A12 GLU 70 HG2 0.00 -0.07 0.00 -0.04 2.34 2.23 1o78A12 GLU 70 HG3 0.00 -0.17 0.14 -0.04 2.34 2.26 1o78A12 ARG 71 H 0.00 0.00 -0.16 -0.55 8.46 7.75 1o78A12 ARG 71 HA 0.00 -0.18 0.32 -0.75 4.34 3.73 1o78A12 ARG 71 HB2 0.00 0.10 -0.65 -0.04 1.90 1.31 1o78A12 ARG 71 HB3 0.00 0.03 0.21 -0.04 1.80 1.99 1o78A12 ARG 71 HG2 0.00 -0.11 0.07 -0.04 1.67 1.59 1o78A12 ARG 71 HG3 0.00 0.02 -0.03 -0.04 1.67 1.62 1o78A12 ARG 71 HD2 0.00 -0.01 0.03 -0.04 3.22 3.19 1o78A12 ARG 71 HD3 0.00 0.06 0.06 -0.04 3.22 3.30 1o78A12 ASP 72 H 0.00 0.41 -0.47 -0.55 8.40 7.79 1o78A12 ASP 72 HA 0.00 0.07 0.87 -0.75 4.63 4.82 1o78A12 ASP 72 HB2 0.00 0.12 -0.19 -0.04 2.71 2.60 1o78A12 ASP 72 HB3 0.00 -0.11 0.03 -0.04 2.70 2.59 1o78A12 ALA 73 H 0.00 0.06 0.04 -0.55 8.40 7.96 1o78A12 ALA 73 HA 0.00 -0.15 0.25 -0.75 4.34 3.69 1o78A12 ALA 73 HB3 0.00 -0.03 0.06 -0.04 1.41 1.40 1o78A12 VAL 74 H 0.00 -0.10 0.05 -0.55 8.24 7.64 1o78A12 VAL 74 HA 0.00 -0.23 0.45 -0.75 4.13 3.60 1o78A12 VAL 74 HB 0.00 0.32 0.05 -0.04 2.12 2.45 1o78A12 VAL 74 HG13 0.00 -0.02 0.01 -0.04 0.97 0.92 1o78A12 VAL 74 HG23 0.00 -0.01 -0.15 -0.04 0.95 0.75 1o78A12 GLN 75 H 0.00 -0.10 0.24 -0.55 8.47 8.06 1o78A12 GLN 75 HA 0.00 0.14 0.34 -0.75 4.36 4.09 1o78A12 GLN 75 HB2 0.00 -0.04 -0.47 -0.04 2.15 1.59 1o78A12 GLN 75 HB3 0.00 -0.04 0.13 -0.04 2.02 2.07 1o78A12 GLN 75 HG2 0.00 -0.14 0.05 -0.04 2.40 2.27 1o78A12 GLN 75 HG3 0.00 0.02 0.22 -0.04 2.39 2.59 1o78A12 GLN 75 HE21 0.00 -0.24 0.09 -0.04 6.97 6.78 1o78A12 GLN 75 HE22 0.00 0.19 0.09 -0.04 7.69 7.94 1o78A12 GLY 76 H 0.00 0.09 0.10 -0.55 8.43 8.07 1o78A12 GLY 76 HA2 0.00 -0.03 0.05 -0.51 4.01 3.51 1o78A12 GLY 76 HA3 0.00 0.34 0.46 -0.51 4.01 4.30 1o78A12 GLY 77 H 0.00 0.71 0.13 -0.55 8.43 8.73 1o78A12 GLY 77 HA2 0.00 0.11 0.53 -0.51 4.01 4.14 1o78A12 GLY 77 HA3 0.00 0.03 0.24 -0.51 4.01 3.76 1o78A12 GLN 78 H 0.00 0.21 -0.25 -0.55 8.47 7.89 1o78A12 GLN 78 HA 0.00 0.07 0.82 -0.75 4.36 4.50 1o78A12 GLN 78 HB2 0.00 -0.03 -0.29 -0.04 2.15 1.79 1o78A12 GLN 78 HB3 0.00 0.11 -0.16 -0.04 2.02 1.93 1o78A12 GLN 78 HG2 0.00 -0.04 -0.06 -0.04 2.40 2.26 1o78A12 GLN 78 HG3 0.00 0.06 -0.44 -0.04 2.39 1.97 1o78A12 GLN 78 HE21 0.00 -0.03 -0.08 -0.04 6.97 6.82 1o78A12 GLN 78 HE22 0.00 0.04 -0.05 -0.04 7.69 7.64 1o78A12 GLY 79 H 0.00 0.09 0.04 -0.55 8.43 8.02 1o78A12 GLY 79 HA2 0.00 -0.04 0.13 -0.51 4.01 3.59 1o78A12 GLY 79 HA3 0.00 0.07 0.12 -0.51 4.01 3.69 1o78A12 LEU 80 H 0.00 0.26 0.15 -0.55 8.37 8.24 1o78A12 LEU 80 HA 0.00 0.14 0.70 -0.75 4.35 4.44 1o78A12 LEU 80 HB2 0.00 -0.02 0.22 -0.04 1.64 1.81 1o78A12 LEU 80 HB3 0.00 -0.01 0.09 -0.04 1.64 1.67 1o78A12 LEU 80 HG 0.00 0.04 0.09 -0.04 1.64 1.73 1o78A12 LEU 80 HD13 0.00 0.01 0.04 -0.04 0.93 0.95 1o78A12 LEU 80 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 1o78A12 ILE 81 H 0.00 0.10 0.19 -0.55 8.25 7.99 1o78A12 ILE 81 HA 0.00 0.15 0.92 -0.75 4.18 4.49 1o78A12 ILE 81 HB 0.00 -0.03 0.04 -0.04 1.89 1.86 1o78A12 ILE 81 HG12 0.00 0.07 -0.02 -0.04 1.49 1.51 1o78A12 ILE 81 HG13 0.00 -0.17 -0.64 -0.04 1.21 0.36 1o78A12 ILE 81 HG23 0.00 0.06 0.02 -0.04 0.93 0.97 1o78A12 ILE 81 HD13 0.00 0.02 -0.04 -0.04 0.88 0.81 1o78A12 LYS 82 H 0.00 0.42 0.24 -0.55 8.42 8.53 1o78A12 LYS 82 HA 0.00 0.19 0.86 -0.75 4.32 4.62 1o78A12 LYS 82 HB2 0.00 0.01 -0.11 -0.04 1.87 1.73 1o78A12 LYS 82 HB3 0.00 -0.22 0.08 -0.04 1.79 1.61 1o78A12 LYS 82 HG2 0.00 0.01 -0.08 -0.04 1.46 1.35 1o78A12 LYS 82 HG3 0.00 0.15 0.03 -0.04 1.46 1.60 1o78A12 LYS 82 HD2 0.00 -0.02 -0.19 -0.04 1.69 1.44 1o78A12 LYS 82 HD3 0.00 0.08 -0.09 -0.04 1.68 1.63 1o78A12 LYS 82 HE2 0.00 -0.09 -0.15 -0.04 2.99 2.71 1o78A12 LYS 82 HE3 0.00 -0.03 -0.21 -0.04 2.99 2.71 1o78A12 ILE 83 H 0.00 0.70 0.39 -0.55 8.25 8.80 1o78A12 ILE 83 HA 0.00 0.25 0.93 -0.75 4.18 4.61 1o78A12 ILE 83 HB 0.00 -0.01 -0.33 -0.04 1.89 1.52 1o78A12 ILE 83 HG12 0.00 -0.04 -0.06 -0.04 1.49 1.35 1o78A12 ILE 83 HG13 0.00 0.14 0.25 -0.04 1.21 1.56 1o78A12 ILE 83 HG23 0.00 0.03 -0.14 -0.04 0.93 0.78 1o78A12 ILE 83 HD13 0.00 0.00 -0.17 -0.04 0.88 0.67 1o78A12 GLY 84 H 0.00 0.16 0.14 -0.55 8.43 8.18 1o78A12 GLY 84 HA2 0.00 0.05 0.19 -0.51 4.01 3.74 1o78A12 GLY 84 HA3 0.00 0.29 0.79 -0.51 4.01 4.58