============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 8 0.900 0.681 44.434 -10.174 -99.200 -91.000 PHE 20 1.000 2.358 39.008 -1.064 -99.200 -91.000 TYR 24 0.840 -10.737 36.714 -0.596 -99.200 -91.000 PHE 35 1.000 1.743 35.319 -5.377 -99.200 -91.000 HIS 42 0.900 8.212 43.960 -1.663 -99.200 -91.000 PHE 58 1.000 3.698 28.849 -2.722 -99.200 -91.000 TYR 66 0.840 6.894 30.708 -7.280 -99.200 -91.000 TYR 76 0.840 -3.226 27.034 -1.848 -99.200 -91.000 HIS 83 0.900 9.584 43.622 2.976 -99.200 -91.000 TYR 84 0.840 4.585 35.711 8.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1py0A1 ALA -1 HA -0.01 -0.06 0.15 -0.75 4.34 3.67 1py0A1 ALA -1 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 1py0A1 SER 0 H -0.02 0.06 0.06 -0.55 8.46 8.01 1py0A1 SER 0 HA -0.03 0.07 0.26 -0.75 4.49 4.03 1py0A1 SER 0 HB2 -0.02 0.02 0.05 -0.04 3.95 3.95 1py0A1 SER 0 HB3 -0.03 -0.09 0.07 -0.04 3.93 3.85 1py0A1 GLU 1 H -0.04 0.15 0.23 -0.55 8.60 8.39 1py0A1 GLU 1 HA -0.03 0.16 0.97 -0.75 4.29 4.64 1py0A1 GLU 1 HB2 -0.04 -0.03 0.11 -0.04 2.09 2.08 1py0A1 GLU 1 HB3 -0.04 0.05 0.02 -0.04 1.99 1.98 1py0A1 GLU 1 HG2 -0.02 -0.02 -0.07 -0.04 2.34 2.18 1py0A1 GLU 1 HG3 -0.02 0.15 -0.44 -0.04 2.34 1.99 1py0A1 ASN 2 H -0.04 0.17 0.18 -0.55 8.53 8.29 1py0A1 ASN 2 HA -0.08 0.22 1.04 -0.75 4.76 5.19 1py0A1 ASN 2 HB2 -0.05 0.00 -0.00 -0.04 2.88 2.79 1py0A1 ASN 2 HB3 -0.04 -0.01 0.08 -0.04 2.79 2.78 1py0A1 ASN 2 HD21 -0.05 -0.02 -0.19 -0.04 7.03 6.73 1py0A1 ASN 2 HD22 -0.04 -0.00 -0.13 -0.04 7.74 7.53 1py0A1 ILE 3 H -0.11 0.74 0.30 -0.55 8.25 8.63 1py0A1 ILE 3 HA -0.08 0.11 0.90 -0.75 4.18 4.36 1py0A1 ILE 3 HB -0.15 -0.02 0.14 -0.04 1.89 1.83 1py0A1 ILE 3 HG12 -0.08 0.06 -0.01 -0.04 1.49 1.42 1py0A1 ILE 3 HG13 -0.07 0.03 -0.26 -0.04 1.21 0.86 1py0A1 ILE 3 HG23 -0.10 0.00 -0.08 -0.04 0.93 0.71 1py0A1 ILE 3 HD13 -0.09 0.02 -0.09 -0.04 0.88 0.68 1py0A1 GLU 4 H -0.07 0.17 0.11 -0.55 8.60 8.27 1py0A1 GLU 4 HA -0.08 0.15 0.75 -0.75 4.29 4.35 1py0A1 GLU 4 HB2 -0.01 -0.04 0.02 -0.04 2.09 2.02 1py0A1 GLU 4 HB3 -0.01 -0.00 0.12 -0.04 1.99 2.05 1py0A1 GLU 4 HG2 0.25 0.03 -0.18 -0.04 2.34 2.40 1py0A1 GLU 4 HG3 0.07 0.01 -0.03 -0.04 2.34 2.35 1py0A1 VAL 5 H -0.07 0.76 0.42 -0.55 8.24 8.80 1py0A1 VAL 5 HA -0.02 0.33 0.97 -0.75 4.13 4.65 1py0A1 VAL 5 HB -0.35 -0.07 -0.02 -0.04 2.12 1.64 1py0A1 VAL 5 HG13 0.32 -0.01 -0.38 -0.04 0.97 0.87 1py0A1 VAL 5 HG23 -0.28 0.02 -0.32 -0.04 0.95 0.32 1py0A1 HIS 6 H 0.11 0.82 0.33 -0.55 8.41 9.13 1py0A1 HIS 6 HA 0.07 0.19 1.16 -0.75 4.63 5.30 1py0A1 HIS 6 HB2 0.02 -0.01 0.13 -0.04 3.26 3.37 1py0A1 HIS 6 HB3 0.01 -0.02 0.02 -0.04 3.20 3.17 1py0A1 HIS 6 HD2 0.01 -0.01 -0.68 -0.04 6.97 6.25 1py0A1 HIS 6 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.66 1py0A1 MET 7 H 0.07 0.64 0.39 -0.55 8.47 9.02 1py0A1 MET 7 HA -0.33 0.24 0.84 -0.75 4.52 4.52 1py0A1 MET 7 HB2 0.02 -0.04 0.14 -0.04 2.15 2.23 1py0A1 MET 7 HB3 -0.28 -0.03 -0.04 -0.04 2.03 1.64 1py0A1 MET 7 HG2 -0.21 0.06 -0.20 -0.04 2.63 2.24 1py0A1 MET 7 HG3 0.25 -0.02 -0.24 -0.04 2.56 2.51 1py0A1 MET 7 HE3 0.21 -0.01 -0.44 -0.04 2.10 1.82 1py0A1 LEU 8 H -0.36 0.76 0.26 -0.55 8.37 8.49 1py0A1 LEU 8 HA -0.08 0.07 0.93 -0.75 4.35 4.52 1py0A1 LEU 8 HB2 -0.07 0.03 -0.13 -0.04 1.64 1.43 1py0A1 LEU 8 HB3 -0.03 0.02 0.04 -0.04 1.64 1.63 1py0A1 LEU 8 HG 0.02 -0.10 -0.58 -0.04 1.64 0.94 1py0A1 LEU 8 HD13 0.04 0.03 -0.08 -0.04 0.93 0.88 1py0A1 LEU 8 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 1py0A1 ASN 9 H 0.04 0.17 0.16 -0.55 8.53 8.36 1py0A1 ASN 9 HA 0.01 0.09 0.63 -0.75 4.76 4.75 1py0A1 ASN 9 HB2 0.02 0.02 0.08 -0.04 2.88 2.96 1py0A1 ASN 9 HB3 0.00 0.02 0.10 -0.04 2.79 2.87 1py0A1 ASN 9 HD21 0.03 0.04 0.04 -0.04 7.03 7.10 1py0A1 ASN 9 HD22 0.03 0.00 0.04 -0.04 7.74 7.77 1py0A1 LYS 10 H -0.02 0.18 -0.11 -0.55 8.42 7.91 1py0A1 LYS 10 HA -0.02 0.26 0.76 -0.75 4.32 4.57 1py0A1 LYS 10 HB2 -0.00 -0.12 -0.11 -0.04 1.87 1.60 1py0A1 LYS 10 HB3 -0.00 0.03 -0.18 -0.04 1.79 1.60 1py0A1 LYS 10 HG2 -0.01 0.07 -0.05 -0.04 1.46 1.43 1py0A1 LYS 10 HG3 -0.01 -0.01 -0.12 -0.04 1.46 1.28 1py0A1 LYS 10 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.54 1py0A1 LYS 10 HD3 -0.00 0.04 -0.07 -0.04 1.68 1.61 1py0A1 LYS 10 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.90 1py0A1 LYS 10 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.87 1py0A1 GLY 11 H -0.01 0.76 0.18 -0.55 8.43 8.82 1py0A1 GLY 11 HA2 0.01 0.12 0.38 -0.51 4.01 4.00 1py0A1 GLY 11 HA3 0.01 -0.01 0.34 -0.51 4.01 3.83 1py0A1 ALA 12 H 0.01 0.16 0.11 -0.55 8.40 8.14 1py0A1 ALA 12 HA 0.01 0.09 0.34 -0.75 4.34 4.02 1py0A1 ALA 12 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1py0A1 GLU 13 H 0.02 0.04 -0.22 -0.55 8.60 7.89 1py0A1 GLU 13 HA 0.01 0.17 0.57 -0.75 4.29 4.29 1py0A1 GLU 13 HB2 0.03 0.06 -0.04 -0.04 2.09 2.11 1py0A1 GLU 13 HB3 0.03 0.05 0.12 -0.04 1.99 2.14 1py0A1 GLU 13 HG2 0.03 -0.15 -0.01 -0.04 2.34 2.17 1py0A1 GLU 13 HG3 0.04 0.05 0.01 -0.04 2.34 2.40 1py0A1 GLY 14 H 0.01 0.25 -0.43 -0.55 8.43 7.71 1py0A1 GLY 14 HA2 0.00 0.02 0.21 -0.51 4.01 3.73 1py0A1 GLY 14 HA3 0.00 0.20 0.91 -0.51 4.01 4.61 1py0A1 ALA 15 H -0.01 0.17 0.15 -0.55 8.40 8.16 1py0A1 ALA 15 HA -0.03 0.15 0.71 -0.75 4.34 4.41 1py0A1 ALA 15 HB3 -0.03 -0.00 0.12 -0.04 1.41 1.46 1py0A1 MET 16 H -0.07 0.47 0.04 -0.55 8.47 8.36 1py0A1 MET 16 HA -0.14 0.07 0.38 -0.75 4.52 4.08 1py0A1 MET 16 HB2 -0.04 0.19 -0.18 -0.04 2.15 2.07 1py0A1 MET 16 HB3 -0.08 -0.09 0.01 -0.04 2.03 1.83 1py0A1 MET 16 HG2 -0.13 -0.04 -0.09 -0.04 2.63 2.33 1py0A1 MET 16 HG3 -0.27 -0.04 -0.04 -0.04 2.56 2.18 1py0A1 MET 16 HE3 -0.22 -0.01 0.02 -0.04 2.10 1.85 1py0A1 VAL 17 H -0.15 0.43 0.02 -0.55 8.24 7.99 1py0A1 VAL 17 HA 0.02 0.27 0.92 -0.75 4.13 4.59 1py0A1 VAL 17 HB 0.06 0.14 -0.13 -0.04 2.12 2.14 1py0A1 VAL 17 HG13 0.02 -0.02 -0.61 -0.04 0.97 0.31 1py0A1 VAL 17 HG23 -0.02 -0.07 -0.42 -0.04 0.95 0.39 1py0A1 PHE 18 H 0.28 0.27 0.10 -0.55 8.34 8.44 1py0A1 PHE 18 HA 0.07 0.26 0.75 -0.75 4.62 4.94 1py0A1 PHE 18 HB2 0.11 0.08 -0.01 -0.04 3.15 3.28 1py0A1 PHE 18 HB3 0.16 0.12 -0.19 -0.04 3.06 3.10 1py0A1 PHE 18 HD2 0.23 0.07 -0.32 -0.04 7.28 7.22 1py0A1 PHE 18 HE2 0.04 0.02 -0.44 -0.04 7.38 6.95 1py0A1 PHE 18 HZ -0.05 0.07 -0.39 -0.04 7.32 6.91 1py0A1 GLU 19 H 0.17 0.61 0.16 -0.55 8.60 8.99 1py0A1 GLU 19 HA 0.08 0.03 0.82 -0.75 4.29 4.48 1py0A1 GLU 19 HB2 0.03 -0.04 0.19 -0.04 2.09 2.23 1py0A1 GLU 19 HB3 -0.00 0.01 0.03 -0.04 1.99 1.99 1py0A1 GLU 19 HG2 0.05 0.08 -0.33 -0.04 2.34 2.09 1py0A1 GLU 19 HG3 0.03 0.04 -0.23 -0.04 2.34 2.15 1py0A1 PRO 20 HA 0.06 0.02 0.40 -0.51 4.44 4.40 1py0A1 PRO 20 HB2 0.07 0.13 0.05 -0.04 2.28 2.49 1py0A1 PRO 20 HB3 0.03 -0.00 0.14 -0.04 2.02 2.15 1py0A1 PRO 20 HG2 -0.02 0.00 -0.18 -0.04 2.03 1.80 1py0A1 PRO 20 HG3 -0.02 0.04 0.08 -0.04 2.03 2.08 1py0A1 PRO 20 HD2 -0.04 0.09 0.28 -0.04 3.68 3.98 1py0A1 PRO 20 HD3 -0.06 0.13 0.32 -0.04 3.65 4.00 1py0A1 ALA 21 H 0.11 0.03 0.20 -0.55 8.40 8.20 1py0A1 ALA 21 HA 0.14 0.21 1.02 -0.75 4.34 4.95 1py0A1 ALA 21 HB3 0.15 0.08 0.21 -0.04 1.41 1.81 1py0A1 TYR 22 H 0.21 0.03 0.15 -0.55 8.29 8.13 1py0A1 TYR 22 HA 0.02 0.31 0.45 -0.75 4.56 4.59 1py0A1 TYR 22 HB2 0.02 0.03 0.15 -0.04 3.06 3.22 1py0A1 TYR 22 HB3 0.02 -0.06 0.18 -0.04 2.98 3.08 1py0A1 TYR 22 HD2 0.02 -0.05 -0.08 -0.04 7.15 6.99 1py0A1 TYR 22 HE2 0.01 -0.04 -0.08 -0.04 6.85 6.70 1py0A1 ILE 23 H -0.32 0.90 0.19 -0.55 8.25 8.47 1py0A1 ILE 23 HA -0.16 0.12 0.82 -0.75 4.18 4.22 1py0A1 ILE 23 HB -0.15 -0.03 0.01 -0.04 1.89 1.69 1py0A1 ILE 23 HG12 -0.13 0.01 -0.23 -0.04 1.49 1.11 1py0A1 ILE 23 HG13 -0.06 0.02 -0.58 -0.04 1.21 0.54 1py0A1 ILE 23 HG23 -0.16 -0.01 -0.24 -0.04 0.93 0.48 1py0A1 ILE 23 HD13 -0.01 0.04 -0.32 -0.04 0.88 0.54 1py0A1 LYS 24 H -0.15 0.20 0.12 -0.55 8.42 8.03 1py0A1 LYS 24 HA -0.22 0.19 0.81 -0.75 4.32 4.34 1py0A1 LYS 24 HB2 0.07 -0.01 0.06 -0.04 1.87 1.96 1py0A1 LYS 24 HB3 0.00 -0.03 0.15 -0.04 1.79 1.87 1py0A1 LYS 24 HG2 0.01 0.07 -0.06 -0.04 1.46 1.44 1py0A1 LYS 24 HG3 0.12 0.01 0.01 -0.04 1.46 1.56 1py0A1 LYS 24 HD2 0.08 -0.02 0.00 -0.04 1.69 1.71 1py0A1 LYS 24 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.60 1py0A1 LYS 24 HE2 0.14 0.02 -0.02 -0.04 2.99 3.08 1py0A1 LYS 24 HE3 0.13 0.01 -0.01 -0.04 2.99 3.08 1py0A1 ALA 25 H -0.09 0.81 0.38 -0.55 8.40 8.95 1py0A1 ALA 25 HA -0.06 0.15 0.91 -0.75 4.34 4.58 1py0A1 ALA 25 HB3 -0.11 0.01 -0.15 -0.04 1.41 1.13 1py0A1 ASN 26 H -0.04 0.15 0.17 -0.55 8.53 8.26 1py0A1 ASN 26 HA -0.01 0.03 0.82 -0.75 4.76 4.85 1py0A1 ASN 26 HB2 -0.02 0.03 0.05 -0.04 2.88 2.90 1py0A1 ASN 26 HB3 -0.01 0.08 0.12 -0.04 2.79 2.94 1py0A1 ASN 26 HD21 -0.00 -0.01 -0.07 -0.04 7.03 6.91 1py0A1 ASN 26 HD22 -0.00 -0.01 0.06 -0.04 7.74 7.74 1py0A1 PRO 27 HA -0.01 0.27 0.55 -0.51 4.44 4.74 1py0A1 PRO 27 HB2 0.01 -0.05 0.08 -0.04 2.28 2.28 1py0A1 PRO 27 HB3 0.02 0.39 0.12 -0.04 2.02 2.51 1py0A1 PRO 27 HG2 0.02 0.00 0.06 -0.04 2.03 2.07 1py0A1 PRO 27 HG3 0.03 0.04 -0.12 -0.04 2.03 1.93 1py0A1 PRO 27 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 1py0A1 PRO 27 HD3 0.01 0.01 0.20 -0.04 3.65 3.83 1py0A1 GLY 28 H -0.02 0.48 0.29 -0.55 8.43 8.64 1py0A1 GLY 28 HA2 -0.02 -0.08 0.27 -0.51 4.01 3.67 1py0A1 GLY 28 HA3 -0.02 0.10 0.64 -0.51 4.01 4.22 1py0A1 ASP 29 H -0.05 0.44 -0.20 -0.55 8.40 8.05 1py0A1 ASP 29 HA -0.05 -0.04 0.67 -0.75 4.63 4.45 1py0A1 ASP 29 HB2 -0.07 0.11 0.16 -0.04 2.71 2.87 1py0A1 ASP 29 HB3 -0.08 0.11 0.17 -0.04 2.70 2.86 1py0A1 THR 30 H -0.08 0.69 0.41 -0.55 8.28 8.75 1py0A1 THR 30 HA -0.11 0.24 1.07 -0.75 4.39 4.83 1py0A1 THR 30 HB -0.10 -0.02 -0.00 -0.04 4.32 4.16 1py0A1 THR 30 HG23 -0.07 0.00 -0.21 -0.04 1.22 0.90 1py0A1 VAL 31 H -0.14 0.64 0.28 -0.55 8.24 8.47 1py0A1 VAL 31 HA -0.22 0.28 0.99 -0.75 4.13 4.43 1py0A1 VAL 31 HB -0.14 -0.09 0.06 -0.04 2.12 1.91 1py0A1 VAL 31 HG13 -0.57 0.01 -0.18 -0.04 0.97 0.20 1py0A1 VAL 31 HG23 -0.18 0.01 -0.33 -0.04 0.95 0.41 1py0A1 THR 32 H -0.22 0.61 0.19 -0.55 8.28 8.30 1py0A1 THR 32 HA -0.06 0.19 0.93 -0.75 4.39 4.69 1py0A1 THR 32 HB -0.07 -0.06 0.04 -0.04 4.32 4.20 1py0A1 THR 32 HG23 0.00 0.01 -0.26 -0.04 1.22 0.93 1py0A1 PHE 33 H 0.28 0.77 0.35 -0.55 8.34 9.19 1py0A1 PHE 33 HA 0.16 0.26 0.90 -0.75 4.62 5.18 1py0A1 PHE 33 HB2 0.23 -0.02 0.17 -0.04 3.15 3.49 1py0A1 PHE 33 HB3 0.25 -0.02 -0.09 -0.04 3.06 3.16 1py0A1 PHE 33 HD2 0.30 0.08 -0.13 -0.04 7.28 7.49 1py0A1 PHE 33 HE2 -0.10 0.01 -0.19 -0.04 7.38 7.05 1py0A1 PHE 33 HZ -0.06 0.00 -0.21 -0.04 7.32 7.01 1py0A1 ILE 34 H 0.22 0.63 0.35 -0.55 8.25 8.89 1py0A1 ILE 34 HA 0.08 0.20 0.88 -0.75 4.18 4.58 1py0A1 ILE 34 HB -0.12 -0.04 0.13 -0.04 1.89 1.81 1py0A1 ILE 34 HG12 0.08 0.06 -0.24 -0.04 1.49 1.35 1py0A1 ILE 34 HG13 0.04 -0.02 -0.11 -0.04 1.21 1.07 1py0A1 ILE 34 HG23 -0.14 -0.01 -0.24 -0.04 0.93 0.50 1py0A1 ILE 34 HD13 0.02 0.01 -0.17 -0.04 0.88 0.69 1py0A1 PRO 35 HA 0.09 0.06 0.56 -0.51 4.44 4.65 1py0A1 PRO 35 HB2 0.07 0.01 0.08 -0.04 2.28 2.39 1py0A1 PRO 35 HB3 0.10 -0.02 -0.03 -0.04 2.02 2.02 1py0A1 PRO 35 HG2 0.04 0.03 0.00 -0.04 2.03 2.06 1py0A1 PRO 35 HG3 0.06 0.17 -0.51 -0.04 2.03 1.71 1py0A1 PRO 35 HD2 0.05 0.05 0.09 -0.04 3.68 3.83 1py0A1 PRO 35 HD3 0.11 0.35 -0.12 -0.04 3.65 3.95 1py0A1 VAL 36 H -0.01 0.34 0.31 -0.55 8.24 8.33 1py0A1 VAL 36 HA -0.05 0.05 0.46 -0.75 4.13 3.83 1py0A1 VAL 36 HB -0.02 0.09 0.13 -0.04 2.12 2.28 1py0A1 VAL 36 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.82 1py0A1 VAL 36 HG23 -0.33 0.01 0.00 -0.04 0.95 0.60 1py0A1 ASP 37 H 0.09 0.42 0.18 -0.55 8.40 8.54 1py0A1 ASP 37 HA 0.05 0.14 0.85 -0.75 4.63 4.92 1py0A1 ASP 37 HB2 0.23 -0.03 0.07 -0.04 2.71 2.94 1py0A1 ASP 37 HB3 0.12 0.08 0.08 -0.04 2.70 2.93 1py0A1 LYS 38 H 0.02 0.10 0.11 -0.55 8.42 8.10 1py0A1 LYS 38 HA 0.00 0.08 0.52 -0.75 4.32 4.17 1py0A1 LYS 38 HB2 -0.02 -0.00 0.05 -0.04 1.87 1.86 1py0A1 LYS 38 HB3 -0.02 -0.01 0.08 -0.04 1.79 1.79 1py0A1 LYS 38 HG2 0.01 0.08 -0.02 -0.04 1.46 1.49 1py0A1 LYS 38 HG3 0.00 -0.00 0.08 -0.04 1.46 1.50 1py0A1 LYS 38 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1py0A1 LYS 38 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1py0A1 LYS 38 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1py0A1 LYS 38 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 1py0A1 GLY 39 H -0.07 0.12 0.16 -0.55 8.43 8.09 1py0A1 GLY 39 HA2 -0.12 0.01 0.27 -0.51 4.01 3.66 1py0A1 GLY 39 HA3 -0.21 0.17 0.53 -0.51 4.01 4.00 1py0A1 HIS 40 H -0.06 0.14 -0.00 -0.55 8.41 7.94 1py0A1 HIS 40 HA -0.00 0.20 0.99 -0.75 4.63 5.06 1py0A1 HIS 40 HB2 -0.01 0.01 -0.06 -0.04 3.26 3.17 1py0A1 HIS 40 HB3 -0.07 0.06 0.02 -0.04 3.20 3.17 1py0A1 HIS 40 HD2 -0.00 0.32 -0.31 -0.04 6.97 6.93 1py0A1 HIS 40 HE1 -0.16 -0.00 -0.22 -0.04 7.75 7.33 1py0A1 ASN 41 H 0.08 0.19 0.18 -0.55 8.53 8.43 1py0A1 ASN 41 HA 0.06 0.22 0.28 -0.75 4.76 4.56 1py0A1 ASN 41 HB2 -0.04 0.07 -0.30 -0.04 2.88 2.57 1py0A1 ASN 41 HB3 -0.01 -0.05 -0.38 -0.04 2.79 2.31 1py0A1 ASN 41 HD21 -0.08 -0.08 -0.13 -0.04 7.03 6.70 1py0A1 ASN 41 HD22 -0.08 0.57 -0.10 -0.04 7.74 8.09 1py0A1 VAL 42 H -0.08 0.20 0.09 -0.55 8.24 7.90 1py0A1 VAL 42 HA 0.03 0.37 0.81 -0.75 4.13 4.58 1py0A1 VAL 42 HB -0.20 0.03 -0.27 -0.04 2.12 1.64 1py0A1 VAL 42 HG13 -0.26 -0.01 -0.08 -0.04 0.97 0.59 1py0A1 VAL 42 HG23 -0.81 0.02 -0.17 -0.04 0.95 -0.05 1py0A1 GLU 43 H -0.15 0.65 0.29 -0.55 8.60 8.84 1py0A1 GLU 43 HA -0.37 0.14 0.88 -0.75 4.29 4.19 1py0A1 GLU 43 HB2 -0.17 -0.09 -0.13 -0.04 2.09 1.66 1py0A1 GLU 43 HB3 -0.21 -0.03 -0.04 -0.04 1.99 1.67 1py0A1 GLU 43 HG2 -0.28 0.32 -0.14 -0.04 2.34 2.20 1py0A1 GLU 43 HG3 -0.24 0.06 0.23 -0.04 2.34 2.36 1py0A1 SER 44 H -1.04 0.42 0.26 -0.55 8.46 7.55 1py0A1 SER 44 HA -0.41 0.11 0.58 -0.75 4.49 4.02 1py0A1 SER 44 HB2 -0.29 0.09 -0.04 -0.04 3.95 3.66 1py0A1 SER 44 HB3 -1.25 0.01 0.08 -0.04 3.93 2.73 1py0A1 ILE 45 H -0.18 0.62 0.34 -0.55 8.25 8.48 1py0A1 ILE 45 HA -0.24 0.02 0.58 -0.75 4.18 3.79 1py0A1 ILE 45 HB -0.09 0.07 0.10 -0.04 1.89 1.92 1py0A1 ILE 45 HG12 -0.53 -0.05 -0.09 -0.04 1.49 0.78 1py0A1 ILE 45 HG13 -0.24 -0.04 -0.06 -0.04 1.21 0.84 1py0A1 ILE 45 HG23 -0.10 0.03 -0.07 -0.04 0.93 0.75 1py0A1 ILE 45 HD13 0.01 0.01 -0.30 -0.04 0.88 0.56 1py0A1 LYS 46 H -0.13 0.11 0.14 -0.55 8.42 7.98 1py0A1 LYS 46 HA -0.09 -0.04 0.36 -0.75 4.32 3.80 1py0A1 LYS 46 HB2 -0.07 0.01 0.13 -0.04 1.87 1.89 1py0A1 LYS 46 HB3 -0.06 0.01 0.14 -0.04 1.79 1.85 1py0A1 LYS 46 HG2 -0.04 0.04 -0.24 -0.04 1.46 1.19 1py0A1 LYS 46 HG3 -0.04 -0.04 -0.00 -0.04 1.46 1.33 1py0A1 LYS 46 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 1py0A1 LYS 46 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 1py0A1 LYS 46 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1py0A1 LYS 46 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 1py0A1 ASP 47 H -0.06 0.06 0.18 -0.55 8.40 8.03 1py0A1 ASP 47 HA -0.05 -0.01 0.36 -0.75 4.63 4.18 1py0A1 ASP 47 HB2 -0.03 -0.08 -0.14 -0.04 2.71 2.42 1py0A1 ASP 47 HB3 -0.02 0.15 0.14 -0.04 2.70 2.93 1py0A1 MET 48 H -0.07 0.57 -0.22 -0.55 8.47 8.20 1py0A1 MET 48 HA -0.04 0.21 0.89 -0.75 4.52 4.82 1py0A1 MET 48 HB2 -0.04 0.04 0.15 -0.04 2.15 2.25 1py0A1 MET 48 HB3 -0.01 -0.08 0.19 -0.04 2.03 2.09 1py0A1 MET 48 HG2 -0.01 0.07 -0.21 -0.04 2.63 2.43 1py0A1 MET 48 HG3 -0.03 0.15 -0.37 -0.04 2.56 2.27 1py0A1 MET 48 HE3 0.06 -0.01 -0.11 -0.04 2.10 2.01 1py0A1 ILE 49 H -0.10 0.11 -0.17 -0.55 8.25 7.54 1py0A1 ILE 49 HA -0.33 0.28 0.65 -0.75 4.18 4.03 1py0A1 ILE 49 HB -0.40 0.05 -0.00 -0.04 1.89 1.50 1py0A1 ILE 49 HG12 -0.09 -0.15 -0.09 -0.04 1.49 1.12 1py0A1 ILE 49 HG13 -0.11 0.14 -0.32 -0.04 1.21 0.88 1py0A1 ILE 49 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 1py0A1 ILE 49 HD13 0.01 -0.04 -0.42 -0.04 0.88 0.39 1py0A1 PRO 50 HA -0.11 -0.03 0.38 -0.51 4.44 4.17 1py0A1 PRO 50 HB2 -0.11 0.06 -0.12 -0.04 2.28 2.07 1py0A1 PRO 50 HB3 -0.09 -0.02 0.17 -0.04 2.02 2.04 1py0A1 PRO 50 HG2 -0.33 0.17 -0.27 -0.04 2.03 1.55 1py0A1 PRO 50 HG3 -0.26 -0.17 -0.23 -0.04 2.03 1.33 1py0A1 PRO 50 HD2 -1.04 0.01 0.02 -0.04 3.68 2.63 1py0A1 PRO 50 HD3 -1.04 0.32 -0.04 -0.04 3.65 2.86 1py0A1 CYS 51 H -0.05 0.07 0.18 -0.55 8.50 8.16 1py0A1 CYS 51 HA -0.04 0.06 0.63 -0.75 4.58 4.48 1py0A1 CYS 51 HB2 -0.03 0.01 0.19 -0.04 2.97 3.10 1py0A1 CYS 51 HB3 -0.02 0.00 0.14 -0.04 2.97 3.05 1py0A1 GLY 52 H -0.01 0.18 0.13 -0.55 8.43 8.18 1py0A1 GLY 52 HA2 0.00 -0.04 0.34 -0.51 4.01 3.81 1py0A1 GLY 52 HA3 0.00 0.19 0.82 -0.51 4.01 4.51 1py0A1 ALA 53 H -0.04 0.58 -0.27 -0.55 8.40 8.13 1py0A1 ALA 53 HA 0.08 0.04 0.68 -0.75 4.34 4.39 1py0A1 ALA 53 HB3 -0.04 0.03 -0.01 -0.04 1.41 1.35 1py0A1 CYS 54 H 0.14 0.14 0.17 -0.55 8.50 8.41 1py0A1 CYS 54 HA 0.07 0.15 0.97 -0.75 4.58 5.01 1py0A1 CYS 54 HB2 0.12 -0.00 0.09 -0.04 2.97 3.13 1py0A1 CYS 54 HB3 0.09 0.03 0.05 -0.04 2.97 3.10 1py0A1 LYS 55 H 0.06 0.09 0.13 -0.55 8.42 8.14 1py0A1 LYS 55 HA 0.03 0.06 0.39 -0.75 4.32 4.05 1py0A1 LYS 55 HB2 -0.10 0.03 0.08 -0.04 1.87 1.84 1py0A1 LYS 55 HB3 -0.04 -0.01 0.08 -0.04 1.79 1.79 1py0A1 LYS 55 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 1py0A1 LYS 55 HG3 0.02 0.01 -0.17 -0.04 1.46 1.28 1py0A1 LYS 55 HD2 -0.05 0.03 -0.05 -0.04 1.69 1.57 1py0A1 LYS 55 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.59 1py0A1 LYS 55 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1py0A1 LYS 55 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.89 1py0A1 PHE 56 H -0.36 0.21 0.27 -0.55 8.34 7.91 1py0A1 PHE 56 HA 0.01 0.12 0.54 -0.75 4.62 4.53 1py0A1 PHE 56 HB2 0.06 -0.02 0.02 -0.04 3.15 3.16 1py0A1 PHE 56 HB3 0.13 0.18 -0.10 -0.04 3.06 3.22 1py0A1 PHE 56 HD2 -0.07 0.16 -0.21 -0.04 7.28 7.12 1py0A1 PHE 56 HE2 0.02 0.02 -0.20 -0.04 7.38 7.18 1py0A1 PHE 56 HZ 0.05 0.03 -0.19 -0.04 7.32 7.18 1py0A1 LYS 57 H 0.01 0.25 0.07 -0.55 8.42 8.20 1py0A1 LYS 57 HA -0.20 0.14 0.71 -0.75 4.32 4.22 1py0A1 LYS 57 HB2 -0.15 0.06 0.05 -0.04 1.87 1.79 1py0A1 LYS 57 HB3 -0.08 -0.04 0.11 -0.04 1.79 1.74 1py0A1 LYS 57 HG2 -0.10 0.24 -0.17 -0.04 1.46 1.39 1py0A1 LYS 57 HG3 -0.13 -0.06 0.01 -0.04 1.46 1.24 1py0A1 LYS 57 HD2 -0.09 -0.01 -0.02 -0.04 1.69 1.53 1py0A1 LYS 57 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.53 1py0A1 LYS 57 HE2 -0.06 0.02 -0.04 -0.04 2.99 2.87 1py0A1 LYS 57 HE3 -0.08 -0.05 -0.04 -0.04 2.99 2.78 1py0A1 SER 58 H -0.32 0.76 0.31 -0.55 8.46 8.66 1py0A1 SER 58 HA -0.25 0.09 0.67 -0.75 4.49 4.24 1py0A1 SER 58 HB2 -0.14 0.02 0.13 -0.04 3.95 3.92 1py0A1 SER 58 HB3 -0.85 0.02 0.14 -0.04 3.93 3.20 1py0A1 LYS 59 H 0.00 0.11 0.17 -0.55 8.42 8.15 1py0A1 LYS 59 HA -0.02 0.10 0.65 -0.75 4.32 4.29 1py0A1 LYS 59 HB2 0.03 0.01 0.02 -0.04 1.87 1.89 1py0A1 LYS 59 HB3 0.01 0.04 0.09 -0.04 1.79 1.89 1py0A1 LYS 59 HG2 0.02 -0.06 0.05 -0.04 1.46 1.44 1py0A1 LYS 59 HG3 0.04 0.02 0.05 -0.04 1.46 1.54 1py0A1 LYS 59 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 1py0A1 LYS 59 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1py0A1 LYS 59 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 1py0A1 LYS 59 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 1py0A1 ILE 60 H -0.02 0.11 0.11 -0.55 8.25 7.90 1py0A1 ILE 60 HA -0.00 0.23 0.42 -0.75 4.18 4.07 1py0A1 ILE 60 HB -0.02 -0.00 0.09 -0.04 1.89 1.92 1py0A1 ILE 60 HG12 -0.04 -0.02 0.00 -0.04 1.49 1.39 1py0A1 ILE 60 HG13 -0.06 0.03 -0.03 -0.04 1.21 1.11 1py0A1 ILE 60 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 1py0A1 ILE 60 HD13 -0.07 0.02 -0.36 -0.04 0.88 0.43 1py0A1 ASN 61 H 0.03 0.63 0.35 -0.55 8.53 9.00 1py0A1 ASN 61 HA 0.05 0.02 0.39 -0.75 4.76 4.46 1py0A1 ASN 61 HB2 0.01 0.17 0.09 -0.04 2.88 3.12 1py0A1 ASN 61 HB3 0.02 0.03 0.21 -0.04 2.79 3.00 1py0A1 ASN 61 HD21 -0.02 -0.05 -0.03 -0.04 7.03 6.89 1py0A1 ASN 61 HD22 -0.00 0.10 -0.07 -0.04 7.74 7.73 1py0A1 GLU 62 H 0.06 0.38 -0.32 -0.55 8.60 8.17 1py0A1 GLU 62 HA 0.07 0.10 0.78 -0.75 4.29 4.48 1py0A1 GLU 62 HB2 0.06 -0.01 -0.04 -0.04 2.09 2.06 1py0A1 GLU 62 HB3 0.09 0.06 0.10 -0.04 1.99 2.21 1py0A1 GLU 62 HG2 0.18 0.10 -0.47 -0.04 2.34 2.12 1py0A1 GLU 62 HG3 0.10 0.01 0.04 -0.04 2.34 2.44 1py0A1 ASN 63 H 0.08 0.13 0.17 -0.55 8.53 8.36 1py0A1 ASN 63 HA 0.12 0.27 0.78 -0.75 4.76 5.19 1py0A1 ASN 63 HB2 0.05 -0.01 0.20 -0.04 2.88 3.08 1py0A1 ASN 63 HB3 0.05 -0.04 0.12 -0.04 2.79 2.88 1py0A1 ASN 63 HD21 0.02 -0.03 -0.11 -0.04 7.03 6.87 1py0A1 ASN 63 HD22 0.03 -0.04 -0.18 -0.04 7.74 7.52 1py0A1 TYR 64 H 0.27 0.60 0.28 -0.55 8.29 8.90 1py0A1 TYR 64 HA 0.07 0.18 1.03 -0.75 4.56 5.08 1py0A1 TYR 64 HB2 0.09 -0.01 -0.17 -0.04 3.06 2.94 1py0A1 TYR 64 HB3 0.17 -0.03 0.08 -0.04 2.98 3.16 1py0A1 TYR 64 HD2 0.08 -0.01 -0.14 -0.04 7.15 7.04 1py0A1 TYR 64 HE2 -0.17 -0.01 -0.12 -0.04 6.85 6.50 1py0A1 VAL 65 H -0.46 0.20 0.16 -0.55 8.24 7.60 1py0A1 VAL 65 HA -0.08 0.30 1.19 -0.75 4.13 4.78 1py0A1 VAL 65 HB -0.18 -0.01 0.02 -0.04 2.12 1.91 1py0A1 VAL 65 HG13 -0.12 0.00 -0.26 -0.04 0.97 0.56 1py0A1 VAL 65 HG23 -0.07 0.00 -0.18 -0.04 0.95 0.66 1py0A1 LEU 66 H -0.09 0.77 0.33 -0.55 8.37 8.83 1py0A1 LEU 66 HA -0.28 0.13 0.83 -0.75 4.35 4.28 1py0A1 LEU 66 HB2 -0.17 -0.02 -0.08 -0.04 1.64 1.32 1py0A1 LEU 66 HB3 -0.04 0.05 0.09 -0.04 1.64 1.71 1py0A1 LEU 66 HG -0.25 0.02 -0.45 -0.04 1.64 0.92 1py0A1 LEU 66 HD13 -0.79 -0.01 -0.05 -0.04 0.93 0.04 1py0A1 LEU 66 HD23 -0.23 -0.01 -0.17 -0.04 0.89 0.45 1py0A1 THR 67 H -0.15 0.19 0.11 -0.55 8.28 7.89 1py0A1 THR 67 HA -0.11 0.25 0.90 -0.75 4.39 4.67 1py0A1 THR 67 HB -0.06 -0.05 0.16 -0.04 4.32 4.33 1py0A1 THR 67 HG23 -0.05 0.02 -0.19 -0.04 1.22 0.97 1py0A1 VAL 68 H -0.12 0.64 0.05 -0.55 8.24 8.26 1py0A1 VAL 68 HA -0.10 0.07 0.61 -0.75 4.13 3.96 1py0A1 VAL 68 HB -0.23 0.07 -0.13 -0.04 2.12 1.78 1py0A1 VAL 68 HG13 -0.54 -0.01 -0.24 -0.04 0.97 0.13 1py0A1 VAL 68 HG23 -0.15 0.02 -0.11 -0.04 0.95 0.67 1py0A1 THR 69 H 0.03 0.25 0.09 -0.55 8.28 8.11 1py0A1 THR 69 HA 0.01 -0.05 0.63 -0.75 4.39 4.23 1py0A1 THR 69 HB 0.04 -0.01 0.11 -0.04 4.32 4.42 1py0A1 THR 69 HG23 0.02 0.00 -0.09 -0.04 1.22 1.11 1py0A1 GLN 70 H 0.13 0.01 0.01 -0.55 8.47 8.08 1py0A1 GLN 70 HA 0.06 0.12 0.38 -0.75 4.36 4.17 1py0A1 GLN 70 HB2 0.06 0.01 -0.14 -0.04 2.15 2.05 1py0A1 GLN 70 HB3 0.13 -0.09 -0.04 -0.04 2.02 1.98 1py0A1 GLN 70 HG2 -0.00 -0.13 -0.34 -0.04 2.40 1.89 1py0A1 GLN 70 HG3 0.03 0.31 -0.23 -0.04 2.39 2.47 1py0A1 GLN 70 HE21 0.01 -0.11 0.05 -0.04 6.97 6.88 1py0A1 GLN 70 HE22 0.00 0.06 0.05 -0.04 7.69 7.76 1py0A1 PRO 71 HA 0.09 0.10 0.37 -0.51 4.44 4.48 1py0A1 PRO 71 HB2 0.03 -0.05 0.00 -0.04 2.28 2.22 1py0A1 PRO 71 HB3 0.04 0.06 0.09 -0.04 2.02 2.17 1py0A1 PRO 71 HG2 0.02 -0.00 0.09 -0.04 2.03 2.10 1py0A1 PRO 71 HG3 0.03 0.06 0.10 -0.04 2.03 2.18 1py0A1 PRO 71 HD2 0.03 0.05 0.19 -0.04 3.68 3.92 1py0A1 PRO 71 HD3 0.04 0.23 0.29 -0.04 3.65 4.18 1py0A1 GLY 72 H 0.09 0.70 0.34 -0.55 8.43 9.01 1py0A1 GLY 72 HA2 0.04 -0.25 0.37 -0.51 4.01 3.66 1py0A1 GLY 72 HA3 0.01 0.16 0.89 -0.51 4.01 4.56 1py0A1 ALA 73 H -0.01 0.04 0.08 -0.55 8.40 7.97 1py0A1 ALA 73 HA 0.16 0.34 0.88 -0.75 4.34 4.96 1py0A1 ALA 73 HB3 0.05 -0.00 -0.13 -0.04 1.41 1.29 1py0A1 TYR 74 H 0.31 0.70 0.35 -0.55 8.29 9.11 1py0A1 TYR 74 HA 0.03 0.27 1.03 -0.75 4.56 5.14 1py0A1 TYR 74 HB2 0.06 -0.08 0.14 -0.04 3.06 3.14 1py0A1 TYR 74 HB3 0.11 -0.02 -0.04 -0.04 2.98 2.98 1py0A1 TYR 74 HD2 0.14 0.02 -0.21 -0.04 7.15 7.06 1py0A1 TYR 74 HE2 0.07 0.07 -0.18 -0.04 6.85 6.77 1py0A1 LEU 75 H 0.04 0.87 0.31 -0.55 8.37 9.04 1py0A1 LEU 75 HA 0.05 0.31 1.19 -0.75 4.35 5.14 1py0A1 LEU 75 HB2 0.04 -0.02 0.05 -0.04 1.64 1.67 1py0A1 LEU 75 HB3 0.01 -0.06 0.17 -0.04 1.64 1.72 1py0A1 LEU 75 HG 0.06 0.03 -0.08 -0.04 1.64 1.61 1py0A1 LEU 75 HD13 0.07 0.04 -0.08 -0.04 0.93 0.92 1py0A1 LEU 75 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.83 1py0A1 VAL 76 H -0.03 0.65 0.27 -0.55 8.24 8.57 1py0A1 VAL 76 HA -0.15 0.17 1.10 -0.75 4.13 4.49 1py0A1 VAL 76 HB -0.20 -0.04 -0.09 -0.04 2.12 1.75 1py0A1 VAL 76 HG13 0.17 -0.01 -0.26 -0.04 0.97 0.83 1py0A1 VAL 76 HG23 -0.42 0.02 -0.16 -0.04 0.95 0.35 1py0A1 LYS 77 H -0.17 0.72 0.35 -0.55 8.42 8.77 1py0A1 LYS 77 HA 0.17 0.29 1.10 -0.75 4.32 5.12 1py0A1 LYS 77 HB2 0.04 0.08 0.06 -0.04 1.87 2.01 1py0A1 LYS 77 HB3 -0.32 -0.01 -0.13 -0.04 1.79 1.29 1py0A1 LYS 77 HG2 -0.29 0.09 -0.10 -0.04 1.46 1.12 1py0A1 LYS 77 HG3 -0.15 -0.13 -0.67 -0.04 1.46 0.47 1py0A1 LYS 77 HD2 -0.47 0.03 -0.10 -0.04 1.69 1.11 1py0A1 LYS 77 HD3 -1.41 0.01 -0.08 -0.04 1.68 0.16 1py0A1 LYS 77 HE2 -0.36 0.01 -0.10 -0.04 2.99 2.49 1py0A1 LYS 77 HE3 -0.24 -0.06 -0.13 -0.04 2.99 2.52 1py0A1 CYS 78 H 0.36 0.71 0.19 -0.55 8.50 9.22 1py0A1 CYS 78 HA 0.14 0.22 0.73 -0.75 4.58 4.92 1py0A1 CYS 78 HB2 0.00 0.13 0.07 -0.04 2.97 3.13 1py0A1 CYS 78 HB3 0.18 0.04 0.09 -0.04 2.97 3.23 1py0A1 THR 79 H -0.02 0.12 -0.08 -0.55 8.28 7.75 1py0A1 THR 79 HA -0.05 0.09 0.20 -0.75 4.39 3.87 1py0A1 THR 79 HB -0.07 0.01 0.06 -0.04 4.32 4.28 1py0A1 THR 79 HG23 -0.06 0.01 -0.10 -0.04 1.22 1.03 1py0A1 PRO 80 HA -0.08 0.12 0.55 -0.51 4.44 4.51 1py0A1 PRO 80 HB2 -0.54 0.06 -0.01 -0.04 2.28 1.74 1py0A1 PRO 80 HB3 -0.20 0.02 0.09 -0.04 2.02 1.88 1py0A1 PRO 80 HG2 -0.64 0.04 0.01 -0.04 2.03 1.40 1py0A1 PRO 80 HG3 -0.30 0.16 0.05 -0.04 2.03 1.90 1py0A1 PRO 80 HD2 -0.10 -0.10 0.04 -0.04 3.68 3.48 1py0A1 PRO 80 HD3 -0.12 0.13 0.06 -0.04 3.65 3.68 1py0A1 HIS 81 H 0.02 0.21 -0.54 -0.55 8.41 7.55 1py0A1 HIS 81 HA 0.06 0.18 0.64 -0.75 4.63 4.76 1py0A1 HIS 81 HB2 0.10 0.01 -0.02 -0.04 3.26 3.31 1py0A1 HIS 81 HB3 0.07 0.03 0.07 -0.04 3.20 3.33 1py0A1 HIS 81 HD2 0.03 0.07 -0.18 -0.04 6.97 6.85 1py0A1 HIS 81 HE1 -0.26 0.05 -0.12 -0.04 7.75 7.38 1py0A1 TYR 82 H 0.22 0.34 -0.22 -0.55 8.29 8.08 1py0A1 TYR 82 HA 0.09 0.13 0.32 -0.75 4.56 4.34 1py0A1 TYR 82 HB2 0.03 0.17 0.12 -0.04 3.06 3.34 1py0A1 TYR 82 HB3 0.02 -0.05 0.13 -0.04 2.98 3.04 1py0A1 TYR 82 HD2 0.03 0.02 -0.02 -0.04 7.15 7.14 1py0A1 TYR 82 HE2 0.01 0.03 -0.06 -0.04 6.85 6.79 1py0A1 ALA 83 H 0.09 0.18 -0.12 -0.55 8.40 8.01 1py0A1 ALA 83 HA -0.22 0.04 0.35 -0.75 4.34 3.75 1py0A1 ALA 83 HB3 -0.02 0.02 0.08 -0.04 1.41 1.44 1py0A1 MET 84 H 0.07 0.26 -0.66 -0.55 8.47 7.58 1py0A1 MET 84 HA 0.01 0.11 0.81 -0.75 4.52 4.69 1py0A1 MET 84 HB2 0.05 0.08 0.03 -0.04 2.15 2.28 1py0A1 MET 84 HB3 0.01 -0.02 0.12 -0.04 2.03 2.10 1py0A1 MET 84 HG2 0.04 -0.01 -0.10 -0.04 2.63 2.52 1py0A1 MET 84 HG3 0.11 -0.08 -0.07 -0.04 2.56 2.48 1py0A1 MET 84 HE3 0.16 0.03 0.01 -0.04 2.10 2.26 1py0A1 GLY 85 H -0.00 0.46 -0.18 -0.55 8.43 8.17 1py0A1 GLY 85 HA2 0.01 -0.08 0.18 -0.51 4.01 3.62 1py0A1 GLY 85 HA3 0.03 0.17 0.69 -0.51 4.01 4.39 1py0A1 MET 86 H 0.15 0.32 -0.03 -0.55 8.47 8.36 1py0A1 MET 86 HA 0.17 0.26 0.64 -0.75 4.52 4.84 1py0A1 MET 86 HB2 0.08 0.11 -0.07 -0.04 2.15 2.23 1py0A1 MET 86 HB3 0.21 -0.22 -0.04 -0.04 2.03 1.95 1py0A1 MET 86 HG2 -0.16 -0.13 -0.27 -0.04 2.63 2.03 1py0A1 MET 86 HG3 -0.16 0.03 -0.50 -0.04 2.56 1.88 1py0A1 MET 86 HE3 -0.87 -0.01 -0.24 -0.04 2.10 0.94 1py0A1 ILE 87 H 0.32 0.45 0.36 -0.55 8.25 8.83 1py0A1 ILE 87 HA 0.24 0.17 0.96 -0.75 4.18 4.79 1py0A1 ILE 87 HB 0.13 0.05 -0.01 -0.04 1.89 2.02 1py0A1 ILE 87 HG12 0.13 -0.04 -0.15 -0.04 1.49 1.40 1py0A1 ILE 87 HG13 0.15 0.04 0.02 -0.04 1.21 1.38 1py0A1 ILE 87 HG23 0.32 -0.02 -0.22 -0.04 0.93 0.97 1py0A1 ILE 87 HD13 0.10 -0.02 -0.16 -0.04 0.88 0.76 1py0A1 ALA 88 H -0.15 0.55 0.32 -0.55 8.40 8.57 1py0A1 ALA 88 HA 0.03 0.26 0.90 -0.75 4.34 4.78 1py0A1 ALA 88 HB3 -0.28 -0.02 -0.08 -0.04 1.41 0.99 1py0A1 LEU 89 H 0.06 0.85 0.39 -0.55 8.37 9.12 1py0A1 LEU 89 HA 0.05 0.33 1.09 -0.75 4.35 5.07 1py0A1 LEU 89 HB2 0.10 -0.00 0.05 -0.04 1.64 1.75 1py0A1 LEU 89 HB3 0.18 -0.01 0.21 -0.04 1.64 1.97 1py0A1 LEU 89 HG 0.07 -0.06 -0.33 -0.04 1.64 1.29 1py0A1 LEU 89 HD13 0.09 0.04 -0.10 -0.04 0.93 0.91 1py0A1 LEU 89 HD23 0.22 -0.00 -0.09 -0.04 0.89 0.97 1py0A1 ILE 90 H 0.07 0.70 0.29 -0.55 8.25 8.77 1py0A1 ILE 90 HA -0.16 0.20 1.02 -0.75 4.18 4.48 1py0A1 ILE 90 HB -0.03 -0.10 0.13 -0.04 1.89 1.85 1py0A1 ILE 90 HG12 -0.03 0.03 -0.19 -0.04 1.49 1.25 1py0A1 ILE 90 HG13 0.04 0.02 -0.20 -0.04 1.21 1.03 1py0A1 ILE 90 HG23 -0.21 0.01 -0.26 -0.04 0.93 0.43 1py0A1 ILE 90 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.69 1py0A1 ALA 91 H -0.26 0.78 0.23 -0.55 8.40 8.61 1py0A1 ALA 91 HA 0.04 0.05 0.71 -0.75 4.34 4.37 1py0A1 ALA 91 HB3 -0.05 -0.01 0.02 -0.04 1.41 1.33 1py0A1 VAL 92 H 0.09 0.74 0.29 -0.55 8.24 8.81 1py0A1 VAL 92 HA -0.01 0.26 0.88 -0.75 4.13 4.50 1py0A1 VAL 92 HB 0.15 -0.03 0.13 -0.04 2.12 2.33 1py0A1 VAL 92 HG13 0.01 -0.01 -0.51 -0.04 0.97 0.43 1py0A1 VAL 92 HG23 -0.09 -0.01 -0.28 -0.04 0.95 0.53 1py0A1 GLY 93 H 0.00 0.55 0.31 -0.55 8.43 8.74 1py0A1 GLY 93 HA2 0.01 -0.02 0.42 -0.51 4.01 3.91 1py0A1 GLY 93 HA3 0.02 0.05 0.57 -0.51 4.01 4.14 1py0A1 ASP 94 H 0.02 0.05 0.12 -0.55 8.40 8.04 1py0A1 ASP 94 HA 0.04 0.06 0.42 -0.75 4.63 4.39 1py0A1 ASP 94 HB2 0.02 0.00 0.03 -0.04 2.71 2.72 1py0A1 ASP 94 HB3 0.02 -0.00 0.05 -0.04 2.70 2.73 1py0A1 SER 95 H 0.04 0.09 0.11 -0.55 8.46 8.15 1py0A1 SER 95 HA 0.04 0.04 0.31 -0.75 4.49 4.13 1py0A1 SER 95 HB2 0.02 -0.01 -0.26 -0.04 3.95 3.66 1py0A1 SER 95 HB3 0.02 0.01 0.09 -0.04 3.93 4.01 1py0A1 PRO 96 HA 0.04 0.09 0.23 -0.51 4.44 4.29 1py0A1 PRO 96 HB2 0.05 -0.14 -0.17 -0.04 2.28 1.97 1py0A1 PRO 96 HB3 0.06 0.16 -0.21 -0.04 2.02 1.99 1py0A1 PRO 96 HG2 0.07 -0.03 -0.01 -0.04 2.03 2.02 1py0A1 PRO 96 HG3 0.08 0.06 -0.06 -0.04 2.03 2.07 1py0A1 PRO 96 HD2 0.06 0.01 0.08 -0.04 3.68 3.79 1py0A1 PRO 96 HD3 0.06 0.33 -0.19 -0.04 3.65 3.81 1py0A1 ALA 97 H 0.02 0.14 0.19 -0.55 8.40 8.20 1py0A1 ALA 97 HA 0.01 0.18 0.19 -0.75 4.34 3.97 1py0A1 ALA 97 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 1py0A1 ASN 98 H 0.00 0.05 -0.13 -0.55 8.53 7.90 1py0A1 ASN 98 HA -0.00 0.14 0.54 -0.75 4.76 4.68 1py0A1 ASN 98 HB2 -0.02 0.05 0.12 -0.04 2.88 2.99 1py0A1 ASN 98 HB3 -0.02 0.00 0.04 -0.04 2.79 2.77 1py0A1 ASN 98 HD21 -0.11 0.43 -0.25 -0.04 7.03 7.06 1py0A1 ASN 98 HD22 -0.06 0.04 -0.23 -0.04 7.74 7.45 1py0A1 LEU 99 H 0.02 0.46 -0.43 -0.55 8.37 7.87 1py0A1 LEU 99 HA 0.03 0.09 0.41 -0.75 4.35 4.12 1py0A1 LEU 99 HB2 0.05 0.04 0.01 -0.04 1.64 1.70 1py0A1 LEU 99 HB3 0.03 0.04 0.04 -0.04 1.64 1.71 1py0A1 LEU 99 HG 0.04 -0.01 -0.22 -0.04 1.64 1.41 1py0A1 LEU 99 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 1py0A1 LEU 99 HD23 0.07 0.01 -0.06 -0.04 0.89 0.87 1py0A1 ASP 100 H 0.02 0.20 -0.07 -0.55 8.40 8.00 1py0A1 ASP 100 HA 0.02 0.09 0.33 -0.75 4.63 4.32 1py0A1 ASP 100 HB2 0.01 -0.00 0.05 -0.04 2.71 2.72 1py0A1 ASP 100 HB3 0.01 0.03 0.01 -0.04 2.70 2.71 1py0A1 GLN 101 H 0.01 0.03 -0.35 -0.55 8.47 7.61 1py0A1 GLN 101 HA 0.00 0.04 0.40 -0.75 4.36 4.04 1py0A1 GLN 101 HB2 -0.00 -0.05 0.08 -0.04 2.15 2.14 1py0A1 GLN 101 HB3 -0.00 0.09 0.11 -0.04 2.02 2.18 1py0A1 GLN 101 HG2 -0.00 -0.03 -0.06 -0.04 2.40 2.27 1py0A1 GLN 101 HG3 -0.01 -0.05 -0.00 -0.04 2.39 2.29 1py0A1 GLN 101 HE21 -0.02 0.39 0.08 -0.04 6.97 7.38 1py0A1 GLN 101 HE22 -0.01 -0.12 -0.10 -0.04 7.69 7.42 1py0A1 ILE 102 H 0.01 0.59 -0.04 -0.55 8.25 8.25 1py0A1 ILE 102 HA 0.01 0.03 0.44 -0.75 4.18 3.91 1py0A1 ILE 102 HB 0.02 0.05 0.10 -0.04 1.89 2.02 1py0A1 ILE 102 HG12 -0.00 -0.04 0.06 -0.04 1.49 1.47 1py0A1 ILE 102 HG13 -0.01 0.01 0.05 -0.04 1.21 1.23 1py0A1 ILE 102 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.73 1py0A1 ILE 102 HD13 0.00 -0.02 -0.27 -0.04 0.88 0.55 1py0A1 VAL 103 H 0.02 0.50 -0.25 -0.55 8.24 7.96 1py0A1 VAL 103 HA 0.03 -0.00 0.33 -0.75 4.13 3.73 1py0A1 VAL 103 HB 0.02 0.08 0.10 -0.04 2.12 2.27 1py0A1 VAL 103 HG13 0.02 -0.03 -0.11 -0.04 0.97 0.81 1py0A1 VAL 103 HG23 0.03 0.02 -0.04 -0.04 0.95 0.91 1py0A1 SER 104 H 0.01 0.41 -0.22 -0.55 8.46 8.11 1py0A1 SER 104 HA 0.01 0.01 0.53 -0.75 4.49 4.28 1py0A1 SER 104 HB2 0.01 0.08 0.14 -0.04 3.95 4.13 1py0A1 SER 104 HB3 0.01 -0.11 -0.02 -0.04 3.93 3.77 1py0A1 ALA 105 H 0.01 0.35 -0.28 -0.55 8.40 7.93 1py0A1 ALA 105 HA 0.01 -0.10 0.25 -0.75 4.34 3.75 1py0A1 ALA 105 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1py0A1 LYS 106 H 0.01 0.00 0.14 -0.55 8.42 8.03 1py0A1 LYS 106 HA 0.02 0.07 0.41 -0.75 4.32 4.06 1py0A1 LYS 106 HB2 0.01 -0.00 0.13 -0.04 1.87 1.97 1py0A1 LYS 106 HB3 0.02 -0.03 0.12 -0.04 1.79 1.86 1py0A1 LYS 106 HG2 0.02 -0.04 -0.10 -0.04 1.46 1.30 1py0A1 LYS 106 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1py0A1 LYS 106 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1py0A1 LYS 106 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1py0A1 LYS 106 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1py0A1 LYS 106 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1py0A1 LYS 107 H 0.01 0.31 0.22 -0.55 8.42 8.41 1py0A1 LYS 107 HA 0.06 0.03 0.43 -0.75 4.32 4.09 1py0A1 LYS 107 HB2 0.09 -0.08 0.04 -0.04 1.87 1.89 1py0A1 LYS 107 HB3 0.08 0.21 -0.36 -0.04 1.79 1.68 1py0A1 LYS 107 HG2 0.02 0.05 -0.16 -0.04 1.46 1.33 1py0A1 LYS 107 HG3 -0.01 -0.05 -0.33 -0.04 1.46 1.03 1py0A1 LYS 107 HD2 0.03 -0.05 -0.19 -0.04 1.69 1.44 1py0A1 LYS 107 HD3 0.07 -0.08 -0.22 -0.04 1.68 1.41 1py0A1 LYS 107 HE2 0.06 -0.11 -0.15 -0.04 2.99 2.75 1py0A1 LYS 107 HE3 0.05 0.00 -0.34 -0.04 2.99 2.67 1py0A1 PRO 108 HA -0.06 0.05 0.50 -0.51 4.44 4.42 1py0A1 PRO 108 HB2 -0.21 -0.08 0.10 -0.04 2.28 2.05 1py0A1 PRO 108 HB3 -0.12 0.06 0.15 -0.04 2.02 2.08 1py0A1 PRO 108 HG2 -0.49 0.04 0.00 -0.04 2.03 1.54 1py0A1 PRO 108 HG3 -0.13 0.06 0.04 -0.04 2.03 1.96 1py0A1 PRO 108 HD2 -0.46 0.11 0.13 -0.04 3.68 3.42 1py0A1 PRO 108 HD3 -0.13 0.18 0.17 -0.04 3.65 3.84 1py0A1 LYS 109 H -0.04 0.16 0.23 -0.55 8.42 8.22 1py0A1 LYS 109 HA -0.02 0.14 0.47 -0.75 4.32 4.15 1py0A1 LYS 109 HB2 -0.02 -0.04 0.20 -0.04 1.87 1.96 1py0A1 LYS 109 HB3 -0.02 0.05 0.02 -0.04 1.79 1.81 1py0A1 LYS 109 HG2 -0.01 0.00 0.09 -0.04 1.46 1.50 1py0A1 LYS 109 HG3 -0.01 0.03 0.07 -0.04 1.46 1.52 1py0A1 LYS 109 HD2 -0.02 0.01 0.06 -0.04 1.69 1.71 1py0A1 LYS 109 HD3 -0.01 -0.01 0.11 -0.04 1.68 1.72 1py0A1 LYS 109 HE2 -0.00 0.04 0.03 -0.04 2.99 3.02 1py0A1 LYS 109 HE3 -0.00 0.03 0.04 -0.04 2.99 3.01 1py0A1 ILE 110 H -0.05 0.08 -0.16 -0.55 8.25 7.57 1py0A1 ILE 110 HA -0.02 0.07 0.39 -0.75 4.18 3.86 1py0A1 ILE 110 HB -0.05 0.02 0.05 -0.04 1.89 1.87 1py0A1 ILE 110 HG12 -0.01 0.01 0.03 -0.04 1.49 1.48 1py0A1 ILE 110 HG13 -0.02 -0.11 0.05 -0.04 1.21 1.09 1py0A1 ILE 110 HG23 -0.02 0.02 -0.27 -0.04 0.93 0.62 1py0A1 ILE 110 HD13 -0.01 0.03 0.04 -0.04 0.88 0.90 1py0A1 VAL 111 H -0.10 0.08 -0.32 -0.55 8.24 7.35 1py0A1 VAL 111 HA -0.02 0.08 0.51 -0.75 4.13 3.96 1py0A1 VAL 111 HB -0.15 0.11 0.06 -0.04 2.12 2.10 1py0A1 VAL 111 HG13 0.08 0.01 -0.18 -0.04 0.97 0.83 1py0A1 VAL 111 HG23 -0.45 -0.05 -0.02 -0.04 0.95 0.39 1py0A1 GLN 112 H -0.03 0.55 -0.13 -0.55 8.47 8.32 1py0A1 GLN 112 HA 0.02 0.06 0.36 -0.75 4.36 4.04 1py0A1 GLN 112 HB2 -0.00 0.06 0.02 -0.04 2.15 2.18 1py0A1 GLN 112 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 1py0A1 GLN 112 HG2 0.00 -0.03 -0.01 -0.04 2.40 2.32 1py0A1 GLN 112 HG3 0.01 -0.08 -0.09 -0.04 2.39 2.19 1py0A1 GLN 112 HE21 0.02 0.28 0.13 -0.04 6.97 7.36 1py0A1 GLN 112 HE22 0.01 -0.15 0.02 -0.04 7.69 7.53 1py0A1 GLU 113 H -0.00 0.53 -0.20 -0.55 8.60 8.38 1py0A1 GLU 113 HA 0.01 -0.01 0.40 -0.75 4.29 3.93 1py0A1 GLU 113 HB2 -0.00 0.13 0.21 -0.04 2.09 2.38 1py0A1 GLU 113 HB3 0.00 0.07 0.05 -0.04 1.99 2.07 1py0A1 GLU 113 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 1py0A1 GLU 113 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.29 1py0A1 ARG 114 H 0.02 0.43 -0.12 -0.55 8.46 8.23 1py0A1 ARG 114 HA 0.03 0.00 0.44 -0.75 4.34 4.06 1py0A1 ARG 114 HB2 0.05 0.09 0.20 -0.04 1.90 2.19 1py0A1 ARG 114 HB3 0.06 -0.04 0.08 -0.04 1.80 1.86 1py0A1 ARG 114 HG2 0.03 -0.10 0.09 -0.04 1.67 1.64 1py0A1 ARG 114 HG3 0.03 0.07 0.16 -0.04 1.67 1.88 1py0A1 ARG 114 HD2 0.07 0.33 0.19 -0.04 3.22 3.77 1py0A1 ARG 114 HD3 0.05 -0.13 0.08 -0.04 3.22 3.18 1py0A1 LEU 115 H 0.04 0.57 -0.22 -0.55 8.37 8.21 1py0A1 LEU 115 HA 0.07 -0.01 0.32 -0.75 4.35 3.97 1py0A1 LEU 115 HB2 0.06 0.01 0.01 -0.04 1.64 1.68 1py0A1 LEU 115 HB3 0.04 0.14 0.15 -0.04 1.64 1.92 1py0A1 LEU 115 HG 0.04 -0.02 -0.27 -0.04 1.64 1.36 1py0A1 LEU 115 HD13 0.07 -0.03 -0.07 -0.04 0.93 0.85 1py0A1 LEU 115 HD23 0.05 -0.00 -0.16 -0.04 0.89 0.74 1py0A1 GLU 116 H 0.02 0.67 -0.07 -0.55 8.60 8.68 1py0A1 GLU 116 HA 0.02 -0.01 0.39 -0.75 4.29 3.94 1py0A1 GLU 116 HB2 0.01 0.11 0.15 -0.04 2.09 2.32 1py0A1 GLU 116 HB3 0.01 -0.07 0.00 -0.04 1.99 1.89 1py0A1 GLU 116 HG2 0.01 -0.06 0.02 -0.04 2.34 2.27 1py0A1 GLU 116 HG3 0.02 0.07 0.06 -0.04 2.34 2.44 1py0A1 LYS 117 H 0.02 0.48 -0.21 -0.55 8.42 8.16 1py0A1 LYS 117 HA -0.00 -0.03 0.45 -0.75 4.32 3.98 1py0A1 LYS 117 HB2 0.01 0.26 0.21 -0.04 1.87 2.31 1py0A1 LYS 117 HB3 0.02 0.04 0.05 -0.04 1.79 1.86 1py0A1 LYS 117 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 1py0A1 LYS 117 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 1py0A1 LYS 117 HD2 0.01 0.02 0.00 -0.04 1.69 1.69 1py0A1 LYS 117 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.56 1py0A1 LYS 117 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1py0A1 LYS 117 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1py0A1 VAL 118 H 0.03 0.61 -0.07 -0.55 8.24 8.26 1py0A1 VAL 118 HA -0.01 -0.02 0.43 -0.75 4.13 3.78 1py0A1 VAL 118 HB 0.13 -0.10 -0.02 -0.04 2.12 2.09 1py0A1 VAL 118 HG13 0.09 0.01 -0.04 -0.04 0.97 0.99 1py0A1 VAL 118 HG23 0.11 0.03 0.00 -0.04 0.95 1.06 1py0A1 ILE 119 H 0.02 0.52 -0.25 -0.55 8.25 7.98 1py0A1 ILE 119 HA -0.04 -0.03 0.43 -0.75 4.18 3.78 1py0A1 ILE 119 HB 0.01 0.10 0.18 -0.04 1.89 2.14 1py0A1 ILE 119 HG12 0.07 -0.09 -0.02 -0.04 1.49 1.42 1py0A1 ILE 119 HG13 0.07 0.10 0.01 -0.04 1.21 1.35 1py0A1 ILE 119 HG23 0.00 -0.03 -0.15 -0.04 0.93 0.72 1py0A1 ILE 119 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.74 1py0A1 ALA 120 H -0.02 0.61 -0.06 -0.55 8.40 8.38 1py0A1 ALA 120 HA -0.04 -0.03 0.24 -0.75 4.34 3.75 1py0A1 ALA 120 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45