============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 4 1.000 6.270 -1.853 8.936 -99.200 -91.000 PHE 45 1.000 5.323 -7.979 -0.947 -99.200 -91.000 TYR 59 0.840 -0.994 -9.715 -5.243 -99.200 -91.000 HIS 68 0.900 10.461 -1.249 -2.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v81A1 MET 1 HA -0.05 -0.13 0.24 -0.75 4.52 3.83 1v81A1 MET 1 HB3 -0.08 -0.04 -0.15 -0.04 2.03 1.73 1v81A1 MET 1 HG3 -0.04 -0.03 0.09 -0.04 2.56 2.54 1v81A1 MET 1 HE3 -0.02 -0.00 0.04 -0.04 2.10 2.08 1v81A1 MET 1 HB2 -0.06 -0.00 0.08 -0.04 2.15 2.12 1v81A1 MET 1 HG2 -0.04 -0.07 0.03 -0.04 2.63 2.51 1v81A1 GLN 2 H -0.10 0.04 0.21 -0.55 8.47 8.08 1v81A1 GLN 2 HA -0.15 0.43 1.17 -0.75 4.36 5.06 1v81A1 GLN 2 HB3 -0.09 -0.02 0.07 -0.04 2.02 1.94 1v81A1 GLN 2 HG3 -0.19 -0.24 0.10 -0.04 2.39 2.01 1v81A1 GLN 2 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.96 1v81A1 GLN 2 HE22 0.29 0.00 -0.03 -0.04 7.69 7.91 1v81A1 GLN 2 HB2 -0.15 0.13 0.19 -0.04 2.15 2.28 1v81A1 GLN 2 HG2 -0.08 0.01 0.05 -0.04 2.40 2.34 1v81A1 ILE 3 H -0.32 0.30 0.31 -0.55 8.25 7.99 1v81A1 ILE 3 HA -0.59 -0.03 0.78 -0.75 4.18 3.58 1v81A1 ILE 3 HB -0.16 -0.02 0.09 -0.04 1.89 1.77 1v81A1 ILE 3 HG13 -0.15 -0.03 -0.14 -0.04 1.21 0.85 1v81A1 ILE 3 HG23 -0.16 0.05 -0.20 -0.04 0.93 0.59 1v81A1 ILE 3 HD13 -0.10 0.01 -0.15 -0.04 0.88 0.60 1v81A1 ILE 3 HG12 -0.14 -0.02 -0.26 -0.04 1.49 1.03 1v81A1 PHE 4 H -0.07 0.29 0.10 -0.55 8.34 8.10 1v81A1 PHE 4 HA -0.00 0.46 0.97 -0.75 4.62 5.30 1v81A1 PHE 4 HB3 -0.00 -0.09 0.13 -0.04 3.06 3.06 1v81A1 PHE 4 HD2 0.01 0.13 -0.21 -0.04 7.28 7.16 1v81A1 PHE 4 HE2 0.01 0.00 -0.07 -0.04 7.38 7.28 1v81A1 PHE 4 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.21 1v81A1 PHE 4 HB2 0.01 0.20 0.17 -0.04 3.15 3.49 1v81A1 VAL 5 H 0.14 -0.03 0.38 -0.55 8.24 8.17 1v81A1 VAL 5 HA 0.06 -0.02 1.07 -0.75 4.13 4.48 1v81A1 VAL 5 HB 0.04 -0.02 0.06 -0.04 2.12 2.15 1v81A1 VAL 5 HG13 0.03 0.08 -0.05 -0.04 0.97 0.98 1v81A1 VAL 5 HG23 0.02 -0.03 -0.26 -0.04 0.95 0.64 1v81A1 LYS 6 H -0.03 0.48 0.28 -0.55 8.42 8.59 1v81A1 LYS 6 HA -0.04 0.45 1.01 -0.75 4.32 4.98 1v81A1 LYS 6 HB3 -0.21 -0.17 0.28 -0.04 1.79 1.65 1v81A1 LYS 6 HG3 -0.07 0.05 0.25 -0.04 1.46 1.65 1v81A1 LYS 6 HD3 -0.33 -0.03 -0.04 -0.04 1.68 1.24 1v81A1 LYS 6 HE3 -0.05 0.03 -0.06 -0.04 2.99 2.86 1v81A1 LYS 6 HB2 -0.31 0.17 0.13 -0.04 1.87 1.82 1v81A1 LYS 6 HG2 -0.11 -0.02 0.17 -0.04 1.46 1.46 1v81A1 LYS 6 HD2 -0.12 0.05 -0.06 -0.04 1.69 1.51 1v81A1 LYS 6 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.88 1v81A1 THR 7 H -0.02 0.35 0.33 -0.55 8.28 8.38 1v81A1 THR 7 HA 0.02 0.10 0.40 -0.75 4.39 4.17 1v81A1 THR 7 HB 0.01 0.20 0.31 -0.04 4.32 4.80 1v81A1 THR 7 HG23 0.00 0.02 -0.44 -0.04 1.22 0.77 1v81A1 LEU 8 H 0.02 0.25 0.10 -0.55 8.37 8.20 1v81A1 LEU 8 HA 0.02 0.12 0.41 -0.75 4.35 4.15 1v81A1 LEU 8 HB3 0.02 0.05 0.11 -0.04 1.64 1.78 1v81A1 LEU 8 HG 0.02 -0.04 -0.04 -0.04 1.64 1.55 1v81A1 LEU 8 HD13 0.02 0.01 -0.00 -0.04 0.93 0.91 1v81A1 LEU 8 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.83 1v81A1 LEU 8 HB2 0.01 0.02 0.02 -0.04 1.64 1.66 1v81A1 THR 9 H 0.01 -0.08 -0.64 -0.55 8.28 7.02 1v81A1 THR 9 HA 0.00 0.22 0.67 -0.75 4.39 4.53 1v81A1 THR 9 HB 0.00 0.06 0.01 -0.04 4.32 4.35 1v81A1 THR 9 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.03 1v81A1 GLY 10 H 0.00 0.55 -0.28 -0.55 8.43 8.16 1v81A1 GLY 10 HA2 -0.02 -0.07 0.43 -0.51 4.01 3.84 1v81A1 GLY 10 HA3 -0.01 0.05 0.35 -0.51 4.01 3.90 1v81A1 LYS 11 H -0.02 -0.01 0.03 -0.55 8.42 7.86 1v81A1 LYS 11 HA -0.02 0.24 0.80 -0.75 4.32 4.59 1v81A1 LYS 11 HB3 -0.00 0.01 -0.03 -0.04 1.79 1.73 1v81A1 LYS 11 HG3 -0.01 0.21 -0.03 -0.04 1.46 1.58 1v81A1 LYS 11 HD3 0.00 -0.05 -0.11 -0.04 1.68 1.47 1v81A1 LYS 11 HE3 0.00 0.02 -0.00 -0.04 2.99 2.96 1v81A1 LYS 11 HB2 -0.00 -0.11 -0.28 -0.04 1.87 1.44 1v81A1 LYS 11 HG2 -0.01 -0.03 0.10 -0.04 1.46 1.48 1v81A1 LYS 11 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.63 1v81A1 LYS 11 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.87 1v81A1 THR 12 H -0.01 0.24 0.17 -0.55 8.28 8.14 1v81A1 THR 12 HA 0.03 0.39 0.90 -0.75 4.39 4.96 1v81A1 THR 12 HB -0.09 -0.03 -0.05 -0.04 4.32 4.11 1v81A1 THR 12 HG23 -0.14 -0.02 -0.15 -0.04 1.22 0.86 1v81A1 ILE 13 H 0.14 -0.05 0.31 -0.55 8.25 8.09 1v81A1 ILE 13 HA 0.08 0.20 1.01 -0.75 4.18 4.71 1v81A1 ILE 13 HB 0.04 0.04 -0.08 -0.04 1.89 1.85 1v81A1 ILE 13 HG13 0.06 -0.03 0.12 -0.04 1.21 1.31 1v81A1 ILE 13 HG23 0.03 0.03 -0.12 -0.04 0.93 0.83 1v81A1 ILE 13 HD13 0.04 -0.03 -0.04 -0.04 0.88 0.81 1v81A1 ILE 13 HG12 0.03 0.05 -0.06 -0.04 1.49 1.47 1v81A1 THR 14 H 0.10 0.18 0.13 -0.55 8.28 8.15 1v81A1 THR 14 HA 0.06 0.33 0.87 -0.75 4.39 4.89 1v81A1 THR 14 HB 0.09 -0.02 0.22 -0.04 4.32 4.56 1v81A1 THR 14 HG23 0.03 0.00 -0.01 -0.04 1.22 1.21 1v81A1 LEU 15 H -0.10 0.33 0.33 -0.55 8.37 8.38 1v81A1 LEU 15 HA -0.03 0.22 0.84 -0.75 4.35 4.62 1v81A1 LEU 15 HB3 -0.06 -0.04 0.02 -0.04 1.64 1.52 1v81A1 LEU 15 HG -0.02 -0.02 -0.07 -0.04 1.64 1.49 1v81A1 LEU 15 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 1v81A1 LEU 15 HD23 0.00 -0.00 -0.36 -0.04 0.89 0.49 1v81A1 LEU 15 HB2 -0.06 0.03 0.01 -0.04 1.64 1.58 1v81A1 GLU 16 H -0.04 0.10 0.06 -0.55 8.60 8.17 1v81A1 GLU 16 HA -0.07 0.42 1.10 -0.75 4.29 4.99 1v81A1 GLU 16 HB3 -0.03 -0.00 -0.06 -0.04 1.99 1.86 1v81A1 GLU 16 HG3 -0.03 -0.06 0.18 -0.04 2.34 2.39 1v81A1 GLU 16 HB2 -0.03 0.06 0.12 -0.04 2.09 2.20 1v81A1 GLU 16 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 1v81A1 VAL 17 H -0.08 0.13 -0.02 -0.55 8.24 7.72 1v81A1 VAL 17 HA -0.05 0.13 0.85 -0.75 4.13 4.31 1v81A1 VAL 17 HB -0.07 -0.11 0.12 -0.04 2.12 2.01 1v81A1 VAL 17 HG13 -0.06 -0.04 -0.10 -0.04 0.97 0.73 1v81A1 VAL 17 HG23 -0.10 0.03 -0.23 -0.04 0.95 0.61 1v81A1 GLU 18 H -0.06 0.04 0.17 -0.55 8.60 8.21 1v81A1 GLU 18 HA -0.05 0.46 1.01 -0.75 4.29 4.96 1v81A1 GLU 18 HB3 -0.04 -0.30 0.00 -0.04 1.99 1.61 1v81A1 GLU 18 HG3 -0.04 0.23 -0.08 -0.04 2.34 2.41 1v81A1 GLU 18 HB2 -0.04 -0.01 0.05 -0.04 2.09 2.05 1v81A1 GLU 18 HG2 -0.04 0.02 0.10 -0.04 2.34 2.38 1v81A1 PRO 19 HA -0.07 0.19 0.51 -0.51 4.44 4.55 1v81A1 PRO 19 HB3 -0.04 0.11 0.05 -0.04 2.02 2.10 1v81A1 PRO 19 HG3 -0.03 0.07 0.06 -0.04 2.03 2.09 1v81A1 PRO 19 HD3 -0.05 0.31 0.23 -0.04 3.65 4.10 1v81A1 PRO 19 HB2 -0.03 -0.00 0.03 -0.04 2.28 2.24 1v81A1 PRO 19 HG2 -0.03 0.04 0.03 -0.04 2.03 2.04 1v81A1 PRO 19 HD2 -0.04 0.08 0.21 -0.04 3.68 3.89 1v81A1 SER 20 H -0.05 0.09 -0.42 -0.55 8.46 7.54 1v81A1 SER 20 HA -0.05 0.17 0.90 -0.75 4.49 4.76 1v81A1 SER 20 HB3 -0.03 0.04 0.12 -0.04 3.93 4.01 1v81A1 SER 20 HB2 -0.03 0.03 -0.01 -0.04 3.95 3.90 1v81A1 ASP 21 H -0.07 0.30 -0.29 -0.55 8.40 7.79 1v81A1 ASP 21 HA -0.06 0.18 0.71 -0.75 4.63 4.71 1v81A1 ASP 21 HB3 -0.07 -0.00 0.06 -0.04 2.70 2.65 1v81A1 ASP 21 HB2 -0.08 0.16 0.15 -0.04 2.71 2.90 1v81A1 THR 22 H -0.07 0.13 0.17 -0.55 8.28 7.96 1v81A1 THR 22 HA -0.16 0.21 0.60 -0.75 4.39 4.29 1v81A1 THR 22 HB -0.07 0.09 0.06 -0.04 4.32 4.36 1v81A1 THR 22 HG23 -0.05 -0.06 0.07 -0.04 1.22 1.14 1v81A1 ILE 23 H -0.25 0.61 0.23 -0.55 8.25 8.29 1v81A1 ILE 23 HA -0.14 0.04 0.22 -0.75 4.18 3.54 1v81A1 ILE 23 HB -0.09 -0.09 -0.52 -0.04 1.89 1.15 1v81A1 ILE 23 HG13 -0.15 -0.10 -0.06 -0.04 1.21 0.87 1v81A1 ILE 23 HG23 0.01 -0.03 -0.34 -0.04 0.93 0.54 1v81A1 ILE 23 HD13 -0.46 -0.03 -0.19 -0.04 0.88 0.16 1v81A1 ILE 23 HG12 -0.59 0.23 0.03 -0.04 1.49 1.11 1v81A1 GLU 24 H -0.06 0.10 -0.29 -0.55 8.60 7.80 1v81A1 GLU 24 HA -0.02 0.09 0.23 -0.75 4.29 3.84 1v81A1 GLU 24 HB3 -0.03 0.06 -0.03 -0.04 1.99 1.95 1v81A1 GLU 24 HG3 -0.01 0.02 0.02 -0.04 2.34 2.32 1v81A1 GLU 24 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.08 1v81A1 GLU 24 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 1v81A1 ASN 25 H -0.05 0.08 -0.12 -0.55 8.53 7.90 1v81A1 ASN 25 HA -0.03 0.06 0.33 -0.75 4.76 4.36 1v81A1 ASN 25 HB3 -0.05 -0.01 0.06 -0.04 2.79 2.75 1v81A1 ASN 25 HD21 -0.03 0.06 0.03 -0.04 7.03 7.05 1v81A1 ASN 25 HD22 -0.04 -0.06 0.07 -0.04 7.74 7.67 1v81A1 ASN 25 HB2 -0.05 -0.07 0.19 -0.04 2.88 2.90 1v81A1 VAL 26 H -0.06 0.45 -0.21 -0.55 8.24 7.86 1v81A1 VAL 26 HA -0.05 -0.03 0.41 -0.75 4.13 3.70 1v81A1 VAL 26 HB -0.07 0.12 0.00 -0.04 2.12 2.13 1v81A1 VAL 26 HG13 -0.07 -0.02 -0.04 -0.04 0.97 0.79 1v81A1 VAL 26 HG23 -0.09 0.01 -0.17 -0.04 0.95 0.65 1v81A1 LYS 27 H -0.04 0.90 -0.12 -0.55 8.42 8.61 1v81A1 LYS 27 HA -0.01 -0.04 0.51 -0.75 4.32 4.03 1v81A1 LYS 27 HB3 -0.02 0.04 -0.07 -0.04 1.79 1.70 1v81A1 LYS 27 HG3 0.00 -0.03 0.17 -0.04 1.46 1.57 1v81A1 LYS 27 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 1v81A1 LYS 27 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 1v81A1 LYS 27 HB2 -0.00 -0.11 0.01 -0.04 1.87 1.73 1v81A1 LYS 27 HG2 -0.00 0.05 -0.14 -0.04 1.46 1.33 1v81A1 LYS 27 HD2 0.00 -0.10 -0.06 -0.04 1.69 1.49 1v81A1 LYS 27 HE2 0.02 0.03 0.14 -0.04 2.99 3.14 1v81A1 ALA 28 H -0.02 0.42 -0.60 -0.55 8.40 7.65 1v81A1 ALA 28 HA -0.01 0.10 0.76 -0.75 4.34 4.43 1v81A1 ALA 28 HB3 -0.02 -0.02 0.02 -0.04 1.41 1.35 1v81A1 LYS 29 H -0.02 0.51 0.15 -0.55 8.42 8.50 1v81A1 LYS 29 HA -0.02 0.07 0.39 -0.75 4.32 4.01 1v81A1 LYS 29 HB3 -0.02 -0.03 0.04 -0.04 1.79 1.74 1v81A1 LYS 29 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.44 1v81A1 LYS 29 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.51 1v81A1 LYS 29 HE3 -0.03 0.01 0.02 -0.04 2.99 2.96 1v81A1 LYS 29 HB2 -0.03 0.07 0.22 -0.04 1.87 2.10 1v81A1 LYS 29 HG2 -0.02 0.03 0.02 -0.04 1.46 1.45 1v81A1 LYS 29 HD2 -0.03 -0.03 -0.07 -0.04 1.69 1.51 1v81A1 LYS 29 HE2 -0.04 0.17 -0.06 -0.04 2.99 3.01 1v81A1 ILE 30 H -0.02 0.34 -0.02 -0.55 8.25 8.00 1v81A1 ILE 30 HA -0.00 0.01 0.34 -0.75 4.18 3.77 1v81A1 ILE 30 HB 0.00 0.05 -0.07 -0.04 1.89 1.83 1v81A1 ILE 30 HG13 -0.01 -0.14 -0.14 -0.04 1.21 0.88 1v81A1 ILE 30 HG23 -0.00 0.00 -0.02 -0.04 0.93 0.87 1v81A1 ILE 30 HD13 0.00 0.01 -0.04 -0.04 0.88 0.82 1v81A1 ILE 30 HG12 -0.01 0.22 0.13 -0.04 1.49 1.78 1v81A1 GLN 31 H -0.00 0.20 -0.36 -0.55 8.47 7.76 1v81A1 GLN 31 HA 0.00 -0.04 0.37 -0.75 4.36 3.93 1v81A1 GLN 31 HB3 -0.00 0.04 0.20 -0.04 2.02 2.21 1v81A1 GLN 31 HG3 0.00 -0.15 0.19 -0.04 2.39 2.39 1v81A1 GLN 31 HE21 0.00 -0.17 -0.12 -0.04 6.97 6.65 1v81A1 GLN 31 HE22 0.01 -0.05 -0.17 -0.04 7.69 7.44 1v81A1 GLN 31 HB2 -0.00 0.08 0.13 -0.04 2.15 2.31 1v81A1 GLN 31 HG2 0.00 0.20 0.16 -0.04 2.40 2.72 1v81A1 ASP 32 H -0.01 0.44 -0.82 -0.55 8.40 7.46 1v81A1 ASP 32 HA -0.00 0.03 0.69 -0.75 4.63 4.59 1v81A1 ASP 32 HB3 -0.01 -0.08 -0.02 -0.04 2.70 2.55 1v81A1 ASP 32 HB2 -0.01 0.17 0.26 -0.04 2.71 3.09 1v81A1 LYS 33 H -0.01 0.75 0.27 -0.55 8.42 8.88 1v81A1 LYS 33 HA -0.00 -0.03 0.34 -0.75 4.32 3.88 1v81A1 LYS 33 HB3 0.00 -0.02 -0.02 -0.04 1.79 1.71 1v81A1 LYS 33 HG3 -0.01 -0.11 -0.06 -0.04 1.46 1.24 1v81A1 LYS 33 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1v81A1 LYS 33 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1v81A1 LYS 33 HB2 -0.00 -0.07 0.10 -0.04 1.87 1.86 1v81A1 LYS 33 HG2 -0.01 0.01 0.02 -0.04 1.46 1.45 1v81A1 LYS 33 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 1v81A1 LYS 33 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1v81A1 GLU 34 H 0.00 0.42 -0.10 -0.55 8.60 8.37 1v81A1 GLU 34 HA 0.00 0.07 0.55 -0.75 4.29 4.16 1v81A1 GLU 34 HB3 0.01 -0.06 -0.02 -0.04 1.99 1.87 1v81A1 GLU 34 HG3 0.01 -0.05 -0.16 -0.04 2.34 2.10 1v81A1 GLU 34 HB2 0.00 0.01 -0.15 -0.04 2.09 1.91 1v81A1 GLU 34 HG2 0.00 -0.00 -0.06 -0.04 2.34 2.24 1v81A1 GLY 35 H 0.00 0.07 -0.32 -0.55 8.43 7.64 1v81A1 GLY 35 HA2 0.00 0.09 0.40 -0.51 4.01 3.99 1v81A1 GLY 35 HA3 0.00 0.09 0.83 -0.51 4.01 4.42 1v81A1 ILE 36 H 0.00 0.39 0.31 -0.55 8.25 8.41 1v81A1 ILE 36 HA 0.00 0.20 0.88 -0.75 4.18 4.51 1v81A1 ILE 36 HB 0.00 0.07 -0.11 -0.04 1.89 1.81 1v81A1 ILE 36 HG13 0.01 -0.01 0.03 -0.04 1.21 1.20 1v81A1 ILE 36 HG23 0.01 -0.05 -0.14 -0.04 0.93 0.71 1v81A1 ILE 36 HD13 0.01 -0.04 -0.10 -0.04 0.88 0.71 1v81A1 ILE 36 HG12 0.01 0.14 -0.35 -0.04 1.49 1.25 1v81A1 PRO 37 HA 0.00 0.20 0.63 -0.51 4.44 4.76 1v81A1 PRO 37 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 1v81A1 PRO 37 HG3 0.00 0.08 0.08 -0.04 2.03 2.16 1v81A1 PRO 37 HD3 0.00 0.24 0.21 -0.04 3.65 4.07 1v81A1 PRO 37 HB2 0.00 -0.15 0.05 -0.04 2.28 2.14 1v81A1 PRO 37 HG2 0.00 0.00 0.08 -0.04 2.03 2.08 1v81A1 PRO 37 HD2 0.00 0.08 0.23 -0.04 3.68 3.95 1v81A1 PRO 38 HA 0.01 0.15 0.63 -0.51 4.44 4.73 1v81A1 PRO 38 HB3 0.01 0.08 0.21 -0.04 2.02 2.28 1v81A1 PRO 38 HG3 0.00 0.19 0.13 -0.04 2.03 2.31 1v81A1 PRO 38 HD3 0.00 0.25 0.33 -0.04 3.65 4.19 1v81A1 PRO 38 HB2 0.01 -0.02 0.13 -0.04 2.28 2.36 1v81A1 PRO 38 HG2 0.00 -0.03 0.06 -0.04 2.03 2.02 1v81A1 PRO 38 HD2 0.00 0.04 0.24 -0.04 3.68 3.92 1v81A1 ASP 39 H 0.01 0.07 -0.39 -0.55 8.40 7.54 1v81A1 ASP 39 HA 0.01 0.10 0.39 -0.75 4.63 4.38 1v81A1 ASP 39 HB3 0.01 0.04 0.01 -0.04 2.70 2.72 1v81A1 ASP 39 HB2 0.01 -0.03 0.04 -0.04 2.71 2.68 1v81A1 GLN 40 H 0.01 0.15 -0.62 -0.55 8.47 7.47 1v81A1 GLN 40 HA 0.01 0.17 0.94 -0.75 4.36 4.73 1v81A1 GLN 40 HB3 0.01 -0.03 0.02 -0.04 2.02 1.98 1v81A1 GLN 40 HG3 0.01 0.00 0.03 -0.04 2.39 2.39 1v81A1 GLN 40 HE21 0.01 -0.05 -0.17 -0.04 6.97 6.72 1v81A1 GLN 40 HE22 0.01 0.02 -0.09 -0.04 7.69 7.58 1v81A1 GLN 40 HB2 0.01 0.19 0.08 -0.04 2.15 2.39 1v81A1 GLN 40 HG2 0.01 0.01 -0.00 -0.04 2.40 2.38 1v81A1 GLN 41 H 0.01 0.15 0.01 -0.55 8.47 8.10 1v81A1 GLN 41 HA 0.02 0.12 0.76 -0.75 4.36 4.50 1v81A1 GLN 41 HB3 0.02 0.06 -0.04 -0.04 2.02 2.01 1v81A1 GLN 41 HG3 0.01 -0.02 0.08 -0.04 2.39 2.42 1v81A1 GLN 41 HE21 0.01 0.02 -0.10 -0.04 6.97 6.86 1v81A1 GLN 41 HE22 0.01 -0.04 -0.12 -0.04 7.69 7.51 1v81A1 GLN 41 HB2 0.02 -0.01 0.09 -0.04 2.15 2.22 1v81A1 GLN 41 HG2 0.01 0.03 -0.10 -0.04 2.40 2.30 1v81A1 ARG 42 H 0.03 0.12 0.19 -0.55 8.46 8.25 1v81A1 ARG 42 HA 0.03 0.25 1.03 -0.75 4.34 4.89 1v81A1 ARG 42 HB3 0.04 0.05 0.14 -0.04 1.80 1.99 1v81A1 ARG 42 HG3 0.02 -0.08 -0.67 -0.04 1.67 0.90 1v81A1 ARG 42 HD3 0.03 -0.02 -0.10 -0.04 3.22 3.08 1v81A1 ARG 42 HB2 0.04 -0.03 -0.03 -0.04 1.90 1.84 1v81A1 ARG 42 HG2 0.03 0.05 -0.10 -0.04 1.67 1.60 1v81A1 ARG 42 HD2 0.02 0.02 -0.20 -0.04 3.22 3.02 1v81A1 LEU 43 H 0.05 0.17 0.20 -0.55 8.37 8.24 1v81A1 LEU 43 HA 0.07 0.18 0.79 -0.75 4.35 4.63 1v81A1 LEU 43 HB3 0.07 0.02 0.00 -0.04 1.64 1.69 1v81A1 LEU 43 HG 0.02 0.01 -0.08 -0.04 1.64 1.54 1v81A1 LEU 43 HD13 0.04 -0.00 -0.09 -0.04 0.93 0.83 1v81A1 LEU 43 HD23 0.02 0.01 -0.15 -0.04 0.89 0.73 1v81A1 LEU 43 HB2 0.05 -0.01 0.07 -0.04 1.64 1.71 1v81A1 ILE 44 H 0.14 0.12 0.27 -0.55 8.25 8.23 1v81A1 ILE 44 HA 0.13 0.24 1.02 -0.75 4.18 4.82 1v81A1 ILE 44 HB 0.17 -0.02 0.16 -0.04 1.89 2.16 1v81A1 ILE 44 HG13 0.08 -0.01 -0.23 -0.04 1.21 1.01 1v81A1 ILE 44 HG23 0.04 0.04 -0.03 -0.04 0.93 0.94 1v81A1 ILE 44 HD13 0.05 0.02 -0.12 -0.04 0.88 0.78 1v81A1 ILE 44 HG12 0.09 -0.12 -0.77 -0.04 1.49 0.65 1v81A1 PHE 45 H 0.16 0.44 0.20 -0.55 8.34 8.59 1v81A1 PHE 45 HA 0.11 0.12 0.71 -0.75 4.62 4.80 1v81A1 PHE 45 HB3 0.07 0.02 0.03 -0.04 3.06 3.14 1v81A1 PHE 45 HD2 0.08 0.08 -0.02 -0.04 7.28 7.38 1v81A1 PHE 45 HE2 0.07 0.03 -0.08 -0.04 7.38 7.35 1v81A1 PHE 45 HZ 0.05 0.06 -0.01 -0.04 7.32 7.39 1v81A1 PHE 45 HB2 0.10 0.02 -0.33 -0.04 3.15 2.90 1v81A1 ALA 46 H -0.31 0.24 0.17 -0.55 8.40 7.96 1v81A1 ALA 46 HA -0.27 0.07 0.36 -0.75 4.34 3.75 1v81A1 ALA 46 HB3 -0.22 0.04 0.04 -0.04 1.41 1.23 1v81A1 GLY 47 H -0.08 -0.08 -0.44 -0.55 8.43 7.28 1v81A1 GLY 47 HA2 -0.09 -0.01 0.21 -0.51 4.01 3.62 1v81A1 GLY 47 HA3 -0.09 0.17 0.56 -0.51 4.01 4.14 1v81A1 LYS 48 H -0.01 0.17 -0.24 -0.55 8.42 7.78 1v81A1 LYS 48 HA -0.03 0.22 0.89 -0.75 4.32 4.65 1v81A1 LYS 48 HB3 -0.06 0.06 -0.12 -0.04 1.79 1.62 1v81A1 LYS 48 HG3 -0.13 0.04 -0.25 -0.04 1.46 1.07 1v81A1 LYS 48 HD3 -0.04 0.13 0.05 -0.04 1.68 1.78 1v81A1 LYS 48 HE3 -0.42 -0.01 -0.01 -0.04 2.99 2.51 1v81A1 LYS 48 HB2 -0.06 -0.03 0.07 -0.04 1.87 1.81 1v81A1 LYS 48 HG2 -0.00 -0.08 -0.13 -0.04 1.46 1.20 1v81A1 LYS 48 HD2 -0.12 -0.03 -0.02 -0.04 1.69 1.48 1v81A1 LYS 48 HE2 -0.55 -0.08 -0.09 -0.04 2.99 2.23 1v81A1 GLN 49 H -0.01 0.15 0.11 -0.55 8.47 8.18 1v81A1 GLN 49 HA 0.04 0.12 0.61 -0.75 4.36 4.38 1v81A1 GLN 49 HB3 0.01 -0.02 0.14 -0.04 2.02 2.11 1v81A1 GLN 49 HG3 0.04 0.07 -0.12 -0.04 2.39 2.35 1v81A1 GLN 49 HE21 0.04 -0.08 -0.12 -0.04 6.97 6.77 1v81A1 GLN 49 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 1v81A1 GLN 49 HB2 0.02 0.03 0.05 -0.04 2.15 2.21 1v81A1 GLN 49 HG2 0.05 -0.08 -0.51 -0.04 2.40 1.82 1v81A1 LEU 50 H 0.09 0.41 0.30 -0.55 8.37 8.63 1v81A1 LEU 50 HA 0.30 0.07 0.61 -0.75 4.35 4.57 1v81A1 LEU 50 HB3 0.14 -0.08 -0.05 -0.04 1.64 1.60 1v81A1 LEU 50 HG 0.43 -0.00 -0.08 -0.04 1.64 1.94 1v81A1 LEU 50 HD13 0.26 -0.00 -0.17 -0.04 0.93 0.98 1v81A1 LEU 50 HD23 0.08 -0.02 -0.22 -0.04 0.89 0.69 1v81A1 LEU 50 HB2 0.15 0.21 -0.09 -0.04 1.64 1.87 1v81A1 GLU 51 H 0.39 0.22 0.22 -0.55 8.60 8.88 1v81A1 GLU 51 HA 0.08 0.28 0.94 -0.75 4.29 4.83 1v81A1 GLU 51 HB3 0.12 -0.11 0.04 -0.04 1.99 2.00 1v81A1 GLU 51 HG3 0.04 -0.18 0.13 -0.04 2.34 2.29 1v81A1 GLU 51 HB2 0.09 0.14 -0.12 -0.04 2.09 2.15 1v81A1 GLU 51 HG2 0.05 0.08 0.02 -0.04 2.34 2.44 1v81A1 ASP 52 H 0.03 0.25 0.13 -0.55 8.40 8.26 1v81A1 ASP 52 HA -0.06 -0.17 0.43 -0.75 4.63 4.08 1v81A1 ASP 52 HB3 0.00 0.07 0.10 -0.04 2.70 2.82 1v81A1 ASP 52 HB2 -0.02 -0.06 0.12 -0.04 2.71 2.71 1v81A1 GLY 53 H 0.07 -0.09 -0.65 -0.55 8.43 7.21 1v81A1 GLY 53 HA2 0.04 0.03 0.30 -0.51 4.01 3.88 1v81A1 GLY 53 HA3 0.11 0.01 0.25 -0.51 4.01 3.87 1v81A1 ARG 54 H 0.05 0.09 -0.14 -0.55 8.46 7.90 1v81A1 ARG 54 HA -0.03 0.28 0.98 -0.75 4.34 4.82 1v81A1 ARG 54 HB3 0.03 -0.11 0.17 -0.04 1.80 1.85 1v81A1 ARG 54 HG3 0.32 0.05 -0.08 -0.04 1.67 1.92 1v81A1 ARG 54 HD3 0.08 -0.04 0.02 -0.04 3.22 3.24 1v81A1 ARG 54 HB2 0.11 0.10 0.01 -0.04 1.90 2.07 1v81A1 ARG 54 HG2 0.13 -0.10 -0.45 -0.04 1.67 1.21 1v81A1 ARG 54 HD2 0.09 0.04 -0.03 -0.04 3.22 3.28 1v81A1 THR 55 H -0.13 0.07 0.11 -0.55 8.28 7.79 1v81A1 THR 55 HA -0.29 0.12 0.95 -0.75 4.39 4.41 1v81A1 THR 55 HB -0.12 0.09 -0.30 -0.04 4.32 3.96 1v81A1 THR 55 HG23 -0.09 0.07 -0.41 -0.04 1.22 0.75 1v81A1 LEU 56 H -0.18 0.50 0.12 -0.55 8.37 8.26 1v81A1 LEU 56 HA -0.19 0.04 0.38 -0.75 4.35 3.83 1v81A1 LEU 56 HB3 -0.16 0.23 0.12 -0.04 1.64 1.78 1v81A1 LEU 56 HG -0.14 0.12 0.10 -0.04 1.64 1.68 1v81A1 LEU 56 HD13 -0.13 0.06 -0.16 -0.04 0.93 0.66 1v81A1 LEU 56 HD23 -0.20 -0.05 -0.13 -0.04 0.89 0.47 1v81A1 LEU 56 HB2 -0.11 -0.04 0.16 -0.04 1.64 1.62 1v81A1 SER 57 H -0.06 0.47 0.01 -0.55 8.46 8.33 1v81A1 SER 57 HA 0.01 0.07 0.29 -0.75 4.49 4.10 1v81A1 SER 57 HB3 -0.02 0.06 0.11 -0.04 3.93 4.04 1v81A1 SER 57 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.88 1v81A1 ASP 58 H -0.00 0.02 -0.23 -0.55 8.40 7.64 1v81A1 ASP 58 HA 0.08 0.09 0.34 -0.75 4.63 4.39 1v81A1 ASP 58 HB3 0.16 0.06 0.06 -0.04 2.70 2.94 1v81A1 ASP 58 HB2 0.08 0.00 0.10 -0.04 2.71 2.86 1v81A1 TYR 59 H 0.19 0.24 -0.68 -0.55 8.29 7.48 1v81A1 TYR 59 HA 0.07 0.12 0.67 -0.75 4.56 4.66 1v81A1 TYR 59 HB3 0.02 -0.05 0.07 -0.04 2.98 2.98 1v81A1 TYR 59 HD2 0.00 -0.07 -0.33 -0.04 7.15 6.72 1v81A1 TYR 59 HE2 0.02 -0.13 0.01 -0.04 6.85 6.70 1v81A1 TYR 59 HB2 -0.06 0.03 0.15 -0.04 3.06 3.14 1v81A1 ASN 60 H 0.13 0.52 -0.38 -0.55 8.53 8.25 1v81A1 ASN 60 HA 0.10 0.04 0.32 -0.75 4.76 4.46 1v81A1 ASN 60 HB3 0.22 -0.06 0.21 -0.04 2.79 3.12 1v81A1 ASN 60 HD21 0.08 0.07 -0.12 -0.04 7.03 7.02 1v81A1 ASN 60 HD22 0.05 -0.06 -0.01 -0.04 7.74 7.69 1v81A1 ASN 60 HB2 0.17 0.09 -0.49 -0.04 2.88 2.61 1v81A1 ILE 61 H 0.04 0.67 -0.36 -0.55 8.25 8.05 1v81A1 ILE 61 HA -0.19 0.08 0.52 -0.75 4.18 3.84 1v81A1 ILE 61 HB -0.24 -0.16 0.17 -0.04 1.89 1.62 1v81A1 ILE 61 HG13 -0.57 0.22 -0.19 -0.04 1.21 0.63 1v81A1 ILE 61 HG23 -0.38 -0.02 -0.09 -0.04 0.93 0.41 1v81A1 ILE 61 HD13 -0.16 -0.03 -0.07 -0.04 0.88 0.58 1v81A1 ILE 61 HG12 -3.23 -0.03 -0.06 -0.04 1.49 -1.88 1v81A1 GLN 62 H 0.07 0.34 0.13 -0.55 8.47 8.47 1v81A1 GLN 62 HA -0.02 0.03 0.43 -0.75 4.36 4.05 1v81A1 GLN 62 HB3 0.02 -0.03 0.13 -0.04 2.02 2.11 1v81A1 GLN 62 HG3 0.03 0.04 0.00 -0.04 2.39 2.42 1v81A1 GLN 62 HE21 0.02 0.04 0.02 -0.04 6.97 7.01 1v81A1 GLN 62 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1v81A1 GLN 62 HB2 0.06 0.10 0.10 -0.04 2.15 2.37 1v81A1 GLN 62 HG2 0.02 -0.03 -0.12 -0.04 2.40 2.22 1v81A1 LYS 63 H -0.01 0.03 0.10 -0.55 8.42 7.98 1v81A1 LYS 63 HA -0.08 0.14 0.40 -0.75 4.32 4.02 1v81A1 LYS 63 HB3 -0.02 0.03 0.04 -0.04 1.79 1.80 1v81A1 LYS 63 HG3 -0.07 -0.02 0.18 -0.04 1.46 1.51 1v81A1 LYS 63 HD3 -0.02 0.02 0.07 -0.04 1.68 1.71 1v81A1 LYS 63 HE3 -0.03 0.05 0.07 -0.04 2.99 3.04 1v81A1 LYS 63 HB2 -0.03 -0.05 0.17 -0.04 1.87 1.92 1v81A1 LYS 63 HG2 -0.09 0.10 0.33 -0.04 1.46 1.76 1v81A1 LYS 63 HD2 -0.04 0.05 0.11 -0.04 1.69 1.78 1v81A1 LYS 63 HE2 -0.06 -0.02 0.14 -0.04 2.99 3.00 1v81A1 GLU 64 H -0.18 0.68 0.35 -0.55 8.60 8.91 1v81A1 GLU 64 HA -0.41 -0.03 0.31 -0.75 4.29 3.39 1v81A1 GLU 64 HB3 0.34 -0.01 0.11 -0.04 1.99 2.39 1v81A1 GLU 64 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.28 1v81A1 GLU 64 HB2 0.11 0.08 0.03 -0.04 2.09 2.27 1v81A1 GLU 64 HG2 0.12 0.01 -0.01 -0.04 2.34 2.42 1v81A1 SER 65 H -0.14 -0.05 0.02 -0.55 8.46 7.74 1v81A1 SER 65 HA 0.18 0.24 0.69 -0.75 4.49 4.85 1v81A1 SER 65 HB3 -0.05 0.46 -0.07 -0.04 3.93 4.23 1v81A1 SER 65 HB2 0.08 -0.07 0.08 -0.04 3.95 4.00 1v81A1 THR 66 H 0.40 0.18 0.08 -0.55 8.28 8.39 1v81A1 THR 66 HA 0.18 0.23 0.61 -0.75 4.39 4.66 1v81A1 THR 66 HB 0.15 -0.04 0.06 -0.04 4.32 4.45 1v81A1 THR 66 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.02 1v81A1 LEU 67 H 0.11 0.42 0.39 -0.55 8.37 8.74 1v81A1 LEU 67 HA 0.34 0.32 1.04 -0.75 4.35 5.29 1v81A1 LEU 67 HB3 0.13 -0.10 0.21 -0.04 1.64 1.85 1v81A1 LEU 67 HG 0.02 -0.05 -0.04 -0.04 1.64 1.53 1v81A1 LEU 67 HD13 0.10 0.04 -0.11 -0.04 0.93 0.92 1v81A1 LEU 67 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.84 1v81A1 LEU 67 HB2 0.07 -0.07 0.17 -0.04 1.64 1.77 1v81A1 HIS 68 H 0.27 0.46 0.29 -0.55 8.41 8.88 1v81A1 HIS 68 HA 0.06 0.09 0.96 -0.75 4.63 4.98 1v81A1 HIS 68 HB3 0.03 0.12 -0.07 -0.04 3.20 3.23 1v81A1 HIS 68 HD2 0.05 0.01 -0.11 -0.04 6.97 6.87 1v81A1 HIS 68 HE1 0.01 0.03 -0.04 -0.04 7.75 7.70 1v81A1 HIS 68 HB2 0.05 -0.10 0.04 -0.04 3.26 3.20 1v81A1 LEU 69 H 0.05 0.04 -0.13 -0.55 8.37 7.78 1v81A1 LEU 69 HA 0.06 0.24 0.67 -0.75 4.35 4.56 1v81A1 LEU 69 HB3 0.03 -0.06 0.04 -0.04 1.64 1.61 1v81A1 LEU 69 HG 0.03 -0.04 -0.02 -0.04 1.64 1.57 1v81A1 LEU 69 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1v81A1 LEU 69 HD23 0.03 0.12 0.09 -0.04 0.89 1.10 1v81A1 LEU 69 HB2 0.03 0.17 -0.03 -0.04 1.64 1.76 1v81A1 VAL 70 H 0.05 0.23 0.27 -0.55 8.24 8.23 1v81A1 VAL 70 HA 0.04 0.16 0.73 -0.75 4.13 4.31 1v81A1 VAL 70 HB 0.03 0.14 -0.04 -0.04 2.12 2.20 1v81A1 VAL 70 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 1v81A1 VAL 70 HG23 0.04 0.06 0.07 -0.04 0.95 1.07 1v81A1 LEU 71 H 0.02 0.15 0.08 -0.55 8.37 8.07 1v81A1 LEU 71 HA 0.02 0.01 0.55 -0.75 4.35 4.18 1v81A1 LEU 71 HB3 0.02 -0.02 0.13 -0.04 1.64 1.73 1v81A1 LEU 71 HG 0.02 -0.08 0.07 -0.04 1.64 1.61 1v81A1 LEU 71 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 1v81A1 LEU 71 HD23 0.02 -0.00 0.03 -0.04 0.89 0.90 1v81A1 LEU 71 HB2 0.01 0.12 0.22 -0.04 1.64 1.96 1v81A1 ARG 72 H 0.02 0.42 -0.09 -0.55 8.46 8.26 1v81A1 ARG 72 HA 0.02 0.15 0.49 -0.75 4.34 4.24 1v81A1 ARG 72 HB3 0.01 -0.10 0.23 -0.04 1.80 1.90 1v81A1 ARG 72 HG3 0.01 -0.09 -0.03 -0.04 1.67 1.52 1v81A1 ARG 72 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18 1v81A1 ARG 72 HB2 0.01 0.10 -0.26 -0.04 1.90 1.70 1v81A1 ARG 72 HG2 0.01 0.02 0.06 -0.04 1.67 1.71 1v81A1 ARG 72 HD2 0.01 0.03 0.04 -0.04 3.22 3.26 1v81A1 LEU 73 H 0.01 0.12 0.20 -0.55 8.37 8.15 1v81A1 LEU 73 HA 0.01 -0.04 0.30 -0.75 4.35 3.87 1v81A1 LEU 73 HB3 0.01 -0.15 0.19 -0.04 1.64 1.65 1v81A1 LEU 73 HG 0.01 -0.02 0.00 -0.04 1.64 1.60 1v81A1 LEU 73 HD13 0.01 0.03 0.19 -0.04 0.93 1.12 1v81A1 LEU 73 HD23 0.01 -0.02 0.07 -0.04 0.89 0.90 1v81A1 LEU 73 HB2 0.01 0.07 0.12 -0.04 1.64 1.80 1v81A1 ARG 74 H 0.01 -0.02 0.12 -0.55 8.46 8.02 1v81A1 ARG 74 HA 0.01 0.02 0.29 -0.75 4.34 3.90 1v81A1 ARG 74 HB3 0.01 -0.02 0.14 -0.04 1.80 1.88 1v81A1 ARG 74 HG3 0.01 -0.02 -0.04 -0.04 1.67 1.58 1v81A1 ARG 74 HD3 0.01 0.02 0.01 -0.04 3.22 3.21 1v81A1 ARG 74 HB2 0.01 -0.05 0.10 -0.04 1.90 1.91 1v81A1 ARG 74 HG2 0.01 0.07 -0.28 -0.04 1.67 1.43 1v81A1 ARG 74 HD2 0.01 -0.07 0.07 -0.04 3.22 3.19 1v81A1 GLY 75 H 0.01 -0.01 0.09 -0.55 8.43 7.97 1v81A1 GLY 75 HA2 0.00 -0.10 0.38 -0.51 4.01 3.78 1v81A1 GLY 75 HA3 0.01 0.18 0.75 -0.51 4.01 4.43 1v81A1 GLY 76 H 0.01 0.12 0.07 -0.55 8.43 8.08 1v81A1 GLY 76 HA2 0.01 0.23 0.48 -0.51 4.01 4.22 1v81A1 GLY 76 HA3 0.01 0.09 0.16 -0.51 4.01 3.76