============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 3 0.840 -13.726 -11.949 2.348 -99.200 -91.000 HIS 15 0.900 -11.529 -0.584 -2.236 -99.200 -91.000 HIS 24 0.900 -4.870 7.417 -1.026 -99.200 -91.000 TYR 44 0.840 0.975 -8.081 -12.307 -99.200 -91.000 TYR 45 0.840 0.078 -8.101 -4.370 -99.200 -91.000 PHE 87 1.000 3.168 3.510 -8.017 -99.200 -91.000 PHE 93 1.000 0.044 -15.746 -6.797 -99.200 -91.000 TYR 95 0.840 3.603 -12.472 -17.104 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x37A4 ALA 1 H 0.03 0.00 0.02 -0.55 8.40 7.91 1x37A4 ALA 1 HA 0.03 -0.06 0.15 -0.75 4.34 3.70 1x37A4 ALA 1 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1x37A4 GLY 2 H 0.05 0.01 -0.01 -0.55 8.43 7.94 1x37A4 GLY 2 HA2 -0.12 0.05 0.34 -0.51 4.01 3.77 1x37A4 GLY 2 HA3 -0.05 0.17 0.56 -0.51 4.01 4.18 1x37A4 TYR 3 H -0.13 0.08 0.17 -0.55 8.29 7.86 1x37A4 TYR 3 HA -0.01 0.12 0.69 -0.75 4.56 4.60 1x37A4 TYR 3 HB2 -0.02 -0.01 0.10 -0.04 3.06 3.08 1x37A4 TYR 3 HB3 -0.02 -0.01 0.12 -0.04 2.98 3.03 1x37A4 TYR 3 HD2 -0.02 0.06 -0.17 -0.04 7.15 6.98 1x37A4 TYR 3 HE2 -0.01 0.04 -0.02 -0.04 6.85 6.82 1x37A4 THR 4 H 0.12 0.04 0.21 -0.55 8.28 8.10 1x37A4 THR 4 HA -0.04 0.31 0.86 -0.75 4.39 4.76 1x37A4 THR 4 HB 0.00 -0.07 0.17 -0.04 4.32 4.38 1x37A4 THR 4 HG23 -0.04 0.07 -0.14 -0.04 1.22 1.06 1x37A4 GLU 5 H 0.03 0.24 0.13 -0.55 8.60 8.45 1x37A4 GLU 5 HA 0.07 0.09 0.34 -0.75 4.29 4.04 1x37A4 GLU 5 HB2 0.02 -0.06 0.17 -0.04 2.09 2.17 1x37A4 GLU 5 HB3 0.02 0.08 0.01 -0.04 1.99 2.06 1x37A4 GLU 5 HG2 0.03 0.05 0.05 -0.04 2.34 2.43 1x37A4 GLU 5 HG3 0.02 -0.04 0.12 -0.04 2.34 2.40 1x37A4 ILE 6 H 0.02 0.12 -0.10 -0.55 8.25 7.75 1x37A4 ILE 6 HA 0.01 0.10 0.34 -0.75 4.18 3.88 1x37A4 ILE 6 HB 0.02 -0.07 0.07 -0.04 1.89 1.86 1x37A4 ILE 6 HG12 0.01 0.10 0.04 -0.04 1.49 1.60 1x37A4 ILE 6 HG13 0.01 0.01 0.08 -0.04 1.21 1.27 1x37A4 ILE 6 HG23 0.01 0.03 -0.03 -0.04 0.93 0.90 1x37A4 ILE 6 HD13 0.01 -0.02 0.04 -0.04 0.88 0.87 1x37A4 GLU 7 H 0.05 0.02 -0.23 -0.55 8.60 7.88 1x37A4 GLU 7 HA 0.02 0.05 0.38 -0.75 4.29 3.99 1x37A4 GLU 7 HB2 0.14 0.00 0.27 -0.04 2.09 2.47 1x37A4 GLU 7 HB3 0.07 0.03 0.06 -0.04 1.99 2.11 1x37A4 GLU 7 HG2 0.04 0.01 0.12 -0.04 2.34 2.47 1x37A4 GLU 7 HG3 0.08 0.01 0.17 -0.04 2.34 2.56 1x37A4 LYS 8 H 0.07 0.53 -0.06 -0.55 8.42 8.41 1x37A4 LYS 8 HA -0.13 -0.11 0.38 -0.75 4.32 3.71 1x37A4 LYS 8 HB2 0.03 0.18 0.15 -0.04 1.87 2.19 1x37A4 LYS 8 HB3 -0.04 0.02 -0.03 -0.04 1.79 1.69 1x37A4 LYS 8 HG2 -0.22 -0.04 0.05 -0.04 1.46 1.21 1x37A4 LYS 8 HG3 -0.24 -0.08 0.01 -0.04 1.46 1.11 1x37A4 LYS 8 HD2 0.00 -0.06 -0.08 -0.04 1.69 1.51 1x37A4 LYS 8 HD3 0.17 0.01 -0.13 -0.04 1.68 1.69 1x37A4 LYS 8 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 1x37A4 LYS 8 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.85 1x37A4 LEU 9 H 0.00 0.53 -0.34 -0.55 8.37 8.01 1x37A4 LEU 9 HA -0.01 -0.01 0.43 -0.75 4.35 4.01 1x37A4 LEU 9 HB2 0.00 -0.03 0.07 -0.04 1.64 1.64 1x37A4 LEU 9 HB3 0.00 0.10 0.18 -0.04 1.64 1.88 1x37A4 LEU 9 HG 0.00 -0.01 -0.16 -0.04 1.64 1.44 1x37A4 LEU 9 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1x37A4 LEU 9 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 1x37A4 GLU 10 H -0.00 0.62 0.11 -0.55 8.60 8.78 1x37A4 GLU 10 HA 0.00 0.02 0.41 -0.75 4.29 3.97 1x37A4 GLU 10 HB2 -0.00 0.04 0.22 -0.04 2.09 2.31 1x37A4 GLU 10 HB3 -0.00 -0.03 -0.00 -0.04 1.99 1.92 1x37A4 GLU 10 HG2 0.00 -0.03 -0.00 -0.04 2.34 2.27 1x37A4 GLU 10 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 1x37A4 ILE 11 H -0.05 0.59 -0.07 -0.55 8.25 8.17 1x37A4 ILE 11 HA -0.03 0.06 0.56 -0.75 4.18 4.01 1x37A4 ILE 11 HB -0.27 -0.01 -0.00 -0.04 1.89 1.57 1x37A4 ILE 11 HG12 -0.09 0.02 -0.08 -0.04 1.49 1.30 1x37A4 ILE 11 HG13 -0.12 0.13 0.20 -0.04 1.21 1.38 1x37A4 ILE 11 HG23 -0.07 -0.00 -0.01 -0.04 0.93 0.81 1x37A4 ILE 11 HD13 -0.23 -0.02 -0.01 -0.04 0.88 0.58 1x37A4 VAL 12 H -0.14 0.37 0.13 -0.55 8.24 8.05 1x37A4 VAL 12 HA -0.13 -0.07 0.34 -0.75 4.13 3.51 1x37A4 VAL 12 HB -0.02 0.13 0.12 -0.04 2.12 2.31 1x37A4 VAL 12 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.88 1x37A4 VAL 12 HG23 -0.12 -0.07 0.11 -0.04 0.95 0.82 1x37A4 LYS 13 H 0.02 0.40 -0.64 -0.55 8.42 7.66 1x37A4 LYS 13 HA 0.04 0.00 0.62 -0.75 4.32 4.23 1x37A4 LYS 13 HB2 0.01 -0.05 0.10 -0.04 1.87 1.89 1x37A4 LYS 13 HB3 0.02 0.14 0.12 -0.04 1.79 2.02 1x37A4 LYS 13 HG2 0.01 -0.07 0.09 -0.04 1.46 1.45 1x37A4 LYS 13 HG3 0.01 -0.06 0.01 -0.04 1.46 1.38 1x37A4 LYS 13 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 1x37A4 LYS 13 HD3 0.01 0.06 -0.43 -0.04 1.68 1.27 1x37A4 LYS 13 HE2 0.00 -0.05 -0.00 -0.04 2.99 2.90 1x37A4 LYS 13 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1x37A4 ASP 14 H 0.05 0.45 0.06 -0.55 8.40 8.41 1x37A4 ASP 14 HA 0.02 0.05 0.64 -0.75 4.63 4.59 1x37A4 ASP 14 HB2 0.02 0.05 0.22 -0.04 2.71 2.96 1x37A4 ASP 14 HB3 0.03 -0.05 0.22 -0.04 2.70 2.87 1x37A4 HIS 15 H 0.22 0.72 0.11 -0.55 8.41 8.92 1x37A4 HIS 15 HA -0.03 0.04 0.51 -0.75 4.63 4.39 1x37A4 HIS 15 HB2 -0.03 -0.04 0.03 -0.04 3.26 3.18 1x37A4 HIS 15 HB3 -0.03 -0.01 0.05 -0.04 3.20 3.16 1x37A4 HIS 15 HD2 -0.04 -0.01 -0.11 -0.04 6.97 6.77 1x37A4 HIS 15 HE1 -0.05 0.03 0.05 -0.04 7.75 7.75 1x37A4 LEU 16 H -0.05 0.33 -0.28 -0.55 8.37 7.82 1x37A4 LEU 16 HA -0.68 -0.05 0.27 -0.75 4.35 3.14 1x37A4 LEU 16 HB2 -0.16 -0.08 -0.03 -0.04 1.64 1.34 1x37A4 LEU 16 HB3 -0.14 0.10 0.14 -0.04 1.64 1.70 1x37A4 LEU 16 HG -0.03 0.04 -0.24 -0.04 1.64 1.37 1x37A4 LEU 16 HD13 -0.07 -0.05 -0.23 -0.04 0.93 0.53 1x37A4 LEU 16 HD23 -0.01 0.03 0.11 -0.04 0.89 0.98 1x37A4 LEU 17 H -0.11 0.20 -0.67 -0.55 8.37 7.24 1x37A4 LEU 17 HA -0.11 0.03 0.52 -0.75 4.35 4.04 1x37A4 LEU 17 HB2 -0.05 0.12 0.13 -0.04 1.64 1.80 1x37A4 LEU 17 HB3 -0.05 -0.00 0.02 -0.04 1.64 1.56 1x37A4 LEU 17 HG -0.06 -0.06 -0.06 -0.04 1.64 1.42 1x37A4 LEU 17 HD13 -0.03 0.01 0.03 -0.04 0.93 0.90 1x37A4 LEU 17 HD23 -0.05 -0.00 0.00 -0.04 0.89 0.81 1x37A4 PRO 18 HA -0.05 0.06 0.37 -0.51 4.44 4.31 1x37A4 PRO 18 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.21 1x37A4 PRO 18 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 1x37A4 PRO 18 HG2 -0.01 -0.10 0.22 -0.04 2.03 2.10 1x37A4 PRO 18 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 1x37A4 PRO 18 HD2 -0.06 0.12 0.15 -0.04 3.68 3.86 1x37A4 PRO 18 HD3 -0.04 0.08 0.20 -0.04 3.65 3.85 1x37A4 LYS 19 H -0.09 0.43 -0.01 -0.55 8.42 8.21 1x37A4 LYS 19 HA -0.02 -0.01 0.34 -0.75 4.32 3.87 1x37A4 LYS 19 HB2 -0.01 -0.05 0.04 -0.04 1.87 1.81 1x37A4 LYS 19 HB3 -0.23 -0.02 -0.09 -0.04 1.79 1.41 1x37A4 LYS 19 HG2 0.15 -0.04 -0.08 -0.04 1.46 1.45 1x37A4 LYS 19 HG3 0.01 0.02 -0.14 -0.04 1.46 1.32 1x37A4 LYS 19 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 1x37A4 LYS 19 HD3 0.06 -0.02 0.01 -0.04 1.68 1.69 1x37A4 LYS 19 HE2 0.08 -0.05 -0.03 -0.04 2.99 2.95 1x37A4 LYS 19 HE3 0.06 0.02 -0.04 -0.04 2.99 2.99 1x37A4 GLN 20 H -0.27 0.28 -0.30 -0.55 8.47 7.63 1x37A4 GLN 20 HA -0.74 -0.01 0.38 -0.75 4.36 3.24 1x37A4 GLN 20 HB2 -0.35 0.31 0.19 -0.04 2.15 2.26 1x37A4 GLN 20 HB3 -0.72 -0.01 -0.03 -0.04 2.02 1.22 1x37A4 GLN 20 HG2 -0.28 -0.00 0.03 -0.04 2.40 2.10 1x37A4 GLN 20 HG3 -0.45 -0.03 0.00 -0.04 2.39 1.87 1x37A4 GLN 20 HE21 -0.07 0.06 -0.16 -0.04 6.97 6.75 1x37A4 GLN 20 HE22 -0.08 -0.04 -0.20 -0.04 7.69 7.32 1x37A4 ILE 21 H -0.20 0.55 -0.05 -0.55 8.25 8.00 1x37A4 ILE 21 HA -0.07 -0.03 0.30 -0.75 4.18 3.63 1x37A4 ILE 21 HB -0.07 0.07 0.17 -0.04 1.89 2.02 1x37A4 ILE 21 HG12 -0.10 0.08 0.14 -0.04 1.49 1.58 1x37A4 ILE 21 HG13 -0.06 -0.09 -0.02 -0.04 1.21 1.00 1x37A4 ILE 21 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 1x37A4 ILE 21 HD13 -0.04 -0.02 0.02 -0.04 0.88 0.80 1x37A4 LYS 22 H -0.05 0.60 -0.51 -0.55 8.42 7.91 1x37A4 LYS 22 HA 0.01 0.04 0.49 -0.75 4.32 4.10 1x37A4 LYS 22 HB2 -0.01 0.03 0.11 -0.04 1.87 1.96 1x37A4 LYS 22 HB3 0.01 -0.04 0.26 -0.04 1.79 1.98 1x37A4 LYS 22 HG2 0.02 -0.00 -0.13 -0.04 1.46 1.31 1x37A4 LYS 22 HG3 0.01 -0.00 -0.01 -0.04 1.46 1.41 1x37A4 LYS 22 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.62 1x37A4 LYS 22 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1x37A4 LYS 22 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1x37A4 LYS 22 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1x37A4 GLU 23 H 0.08 0.29 0.16 -0.55 8.60 8.58 1x37A4 GLU 23 HA 0.05 -0.02 0.37 -0.75 4.29 3.93 1x37A4 GLU 23 HB2 0.33 0.03 0.09 -0.04 2.09 2.50 1x37A4 GLU 23 HB3 0.03 -0.03 0.08 -0.04 1.99 2.04 1x37A4 GLU 23 HG2 0.08 0.17 0.20 -0.04 2.34 2.76 1x37A4 GLU 23 HG3 0.07 -0.06 0.05 -0.04 2.34 2.37 1x37A4 HIS 24 H 0.47 0.53 -0.46 -0.55 8.41 8.41 1x37A4 HIS 24 HA -0.03 0.01 0.57 -0.75 4.63 4.43 1x37A4 HIS 24 HB2 -0.04 0.05 -0.15 -0.04 3.26 3.09 1x37A4 HIS 24 HB3 -0.04 -0.03 -0.03 -0.04 3.20 3.05 1x37A4 HIS 24 HD2 -0.08 0.06 -0.19 -0.04 6.97 6.72 1x37A4 HIS 24 HE1 -0.04 -0.05 0.02 -0.04 7.75 7.63 1x37A4 GLY 25 H 0.08 0.26 -0.29 -0.55 8.43 7.93 1x37A4 GLY 25 HA2 0.02 -0.14 0.38 -0.51 4.01 3.76 1x37A4 GLY 25 HA3 0.02 -0.03 0.47 -0.51 4.01 3.96 1x37A4 LEU 26 H 0.02 0.30 -0.62 -0.55 8.37 7.52 1x37A4 LEU 26 HA 0.00 -0.11 0.30 -0.75 4.35 3.78 1x37A4 LEU 26 HB2 -0.01 0.05 0.06 -0.04 1.64 1.70 1x37A4 LEU 26 HB3 -0.01 -0.12 0.05 -0.04 1.64 1.52 1x37A4 LEU 26 HG 0.01 0.22 0.01 -0.04 1.64 1.83 1x37A4 LEU 26 HD13 -0.02 -0.03 0.08 -0.04 0.93 0.92 1x37A4 LEU 26 HD23 0.00 -0.05 -0.00 -0.04 0.89 0.80 1x37A4 LYS 27 H 0.00 0.62 -0.32 -0.55 8.42 8.18 1x37A4 LYS 27 HA -0.00 0.03 0.79 -0.75 4.32 4.38 1x37A4 LYS 27 HB2 -0.01 0.09 0.12 -0.04 1.87 2.02 1x37A4 LYS 27 HB3 -0.00 -0.06 0.09 -0.04 1.79 1.78 1x37A4 LYS 27 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 1x37A4 LYS 27 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 1x37A4 LYS 27 HD2 -0.01 0.02 -0.54 -0.04 1.69 1.11 1x37A4 LYS 27 HD3 -0.03 0.05 -0.04 -0.04 1.68 1.62 1x37A4 LYS 27 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.88 1x37A4 LYS 27 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1x37A4 LYS 28 H 0.00 0.02 0.13 -0.55 8.42 8.01 1x37A4 LYS 28 HA 0.00 0.02 0.35 -0.75 4.32 3.94 1x37A4 LYS 28 HB2 0.00 0.01 0.13 -0.04 1.87 1.97 1x37A4 LYS 28 HB3 0.00 -0.00 0.03 -0.04 1.79 1.78 1x37A4 LYS 28 HG2 0.00 0.05 -0.26 -0.04 1.46 1.22 1x37A4 LYS 28 HG3 0.00 -0.15 0.13 -0.04 1.46 1.39 1x37A4 LYS 28 HD2 0.00 -0.01 0.01 -0.04 1.69 1.64 1x37A4 LYS 28 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1x37A4 LYS 28 HE2 0.00 -0.00 0.02 -0.04 2.99 2.96 1x37A4 LYS 28 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 1x37A4 SER 29 H 0.00 0.06 0.15 -0.55 8.46 8.12 1x37A4 SER 29 HA 0.00 0.09 0.38 -0.75 4.49 4.21 1x37A4 SER 29 HB2 -0.00 0.00 0.13 -0.04 3.95 4.04 1x37A4 SER 29 HB3 -0.00 0.03 0.19 -0.04 3.93 4.11 1x37A4 ASN 30 H 0.02 0.33 0.18 -0.55 8.53 8.51 1x37A4 ASN 30 HA 0.01 -0.07 0.87 -0.75 4.76 4.82 1x37A4 ASN 30 HB2 0.01 0.23 -0.03 -0.04 2.88 3.05 1x37A4 ASN 30 HB3 0.02 -0.01 0.20 -0.04 2.79 2.96 1x37A4 ASN 30 HD21 0.02 0.03 -0.25 -0.04 7.03 6.78 1x37A4 ASN 30 HD22 0.01 -0.16 -0.01 -0.04 7.74 7.55 1x37A4 LEU 31 H -0.00 0.27 -0.28 -0.55 8.37 7.81 1x37A4 LEU 31 HA -0.02 0.11 0.57 -0.75 4.35 4.25 1x37A4 LEU 31 HB2 -0.03 0.10 -0.40 -0.04 1.64 1.27 1x37A4 LEU 31 HB3 -0.05 -0.02 -0.01 -0.04 1.64 1.52 1x37A4 LEU 31 HG -0.08 -0.12 -0.03 -0.04 1.64 1.37 1x37A4 LEU 31 HD13 -0.11 0.02 0.00 -0.04 0.93 0.81 1x37A4 LEU 31 HD23 -0.17 -0.01 -0.04 -0.04 0.89 0.63 1x37A4 GLN 32 H -0.01 0.41 0.04 -0.55 8.47 8.36 1x37A4 GLN 32 HA -0.01 0.17 0.71 -0.75 4.36 4.47 1x37A4 GLN 32 HB2 0.01 0.08 -0.62 -0.04 2.15 1.59 1x37A4 GLN 32 HB3 0.01 -0.10 0.09 -0.04 2.02 1.97 1x37A4 GLN 32 HG2 -0.00 0.14 -0.28 -0.04 2.40 2.21 1x37A4 GLN 32 HG3 0.00 0.03 -0.16 -0.04 2.39 2.22 1x37A4 GLN 32 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 1x37A4 GLN 32 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 1x37A4 LEU 33 H -0.03 0.16 0.01 -0.55 8.37 7.96 1x37A4 LEU 33 HA 0.00 0.14 0.94 -0.75 4.35 4.68 1x37A4 LEU 33 HB2 -0.02 -0.07 0.17 -0.04 1.64 1.67 1x37A4 LEU 33 HB3 -0.03 0.03 0.08 -0.04 1.64 1.67 1x37A4 LEU 33 HG -0.06 -0.02 0.03 -0.04 1.64 1.55 1x37A4 LEU 33 HD13 -0.05 -0.01 -0.36 -0.04 0.93 0.47 1x37A4 LEU 33 HD23 -0.10 0.03 -0.03 -0.04 0.89 0.75 1x37A4 ARG 34 H -0.01 0.22 0.30 -0.55 8.46 8.42 1x37A4 ARG 34 HA -0.01 0.27 0.87 -0.75 4.34 4.71 1x37A4 ARG 34 HB2 0.00 -0.03 0.10 -0.04 1.90 1.93 1x37A4 ARG 34 HB3 -0.00 -0.09 0.10 -0.04 1.80 1.77 1x37A4 ARG 34 HG2 -0.00 0.09 0.01 -0.04 1.67 1.72 1x37A4 ARG 34 HG3 -0.00 0.06 -0.42 -0.04 1.67 1.27 1x37A4 ARG 34 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 1x37A4 ARG 34 HD3 0.00 -0.05 0.01 -0.04 3.22 3.13 1x37A4 ASP 35 H -0.01 0.25 0.15 -0.55 8.40 8.25 1x37A4 ASP 35 HA -0.01 0.11 0.37 -0.75 4.63 4.35 1x37A4 ASP 35 HB2 0.00 -0.05 0.15 -0.04 2.71 2.77 1x37A4 ASP 35 HB3 0.00 0.05 0.02 -0.04 2.70 2.73 1x37A4 GLN 36 H 0.00 0.09 -0.19 -0.55 8.47 7.83 1x37A4 GLN 36 HA 0.01 0.08 0.34 -0.75 4.36 4.03 1x37A4 GLN 36 HB2 0.01 0.04 0.01 -0.04 2.15 2.17 1x37A4 GLN 36 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1x37A4 GLN 36 HG2 0.00 -0.17 -0.04 -0.04 2.40 2.15 1x37A4 GLN 36 HG3 0.01 0.04 -0.13 -0.04 2.39 2.26 1x37A4 GLN 36 HE21 0.02 0.01 -0.02 -0.04 6.97 6.93 1x37A4 GLN 36 HE22 0.02 0.05 -0.00 -0.04 7.69 7.72 1x37A4 ALA 37 H -0.00 0.08 -0.39 -0.55 8.40 7.54 1x37A4 ALA 37 HA -0.02 0.02 0.22 -0.75 4.34 3.80 1x37A4 ALA 37 HB3 -0.00 -0.02 0.23 -0.04 1.41 1.58 1x37A4 ILE 38 H -0.01 0.30 0.05 -0.55 8.25 8.03 1x37A4 ILE 38 HA -0.01 -0.02 0.34 -0.75 4.18 3.74 1x37A4 ILE 38 HB -0.01 0.09 0.11 -0.04 1.89 2.04 1x37A4 ILE 38 HG12 -0.03 -0.07 0.08 -0.04 1.49 1.44 1x37A4 ILE 38 HG13 -0.03 0.05 0.02 -0.04 1.21 1.21 1x37A4 ILE 38 HG23 0.02 0.01 -0.10 -0.04 0.93 0.81 1x37A4 ILE 38 HD13 -0.02 0.00 0.05 -0.04 0.88 0.87 1x37A4 LEU 39 H -0.00 0.48 -0.49 -0.55 8.37 7.81 1x37A4 LEU 39 HA 0.01 -0.05 0.35 -0.75 4.35 3.90 1x37A4 LEU 39 HB2 0.01 0.12 0.17 -0.04 1.64 1.90 1x37A4 LEU 39 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.59 1x37A4 LEU 39 HG 0.01 -0.02 -0.01 -0.04 1.64 1.57 1x37A4 LEU 39 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 1x37A4 LEU 39 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 1x37A4 ASP 40 H -0.02 0.68 0.04 -0.55 8.40 8.55 1x37A4 ASP 40 HA 0.06 -0.01 0.42 -0.75 4.63 4.35 1x37A4 ASP 40 HB2 -0.14 0.10 0.19 -0.04 2.71 2.81 1x37A4 ASP 40 HB3 -0.39 -0.03 0.04 -0.04 2.70 2.28 1x37A4 ILE 41 H -0.07 0.47 -0.23 -0.55 8.25 7.87 1x37A4 ILE 41 HA -0.02 -0.00 0.31 -0.75 4.18 3.71 1x37A4 ILE 41 HB -0.01 0.05 0.19 -0.04 1.89 2.07 1x37A4 ILE 41 HG12 -0.01 -0.07 -0.06 -0.04 1.49 1.31 1x37A4 ILE 41 HG13 -0.03 0.19 -0.20 -0.04 1.21 1.13 1x37A4 ILE 41 HG23 0.12 -0.00 -0.13 -0.04 0.93 0.88 1x37A4 ILE 41 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 1x37A4 ILE 42 H -0.04 0.50 0.01 -0.55 8.25 8.17 1x37A4 ILE 42 HA -0.30 0.07 0.23 -0.75 4.18 3.43 1x37A4 ILE 42 HB -0.07 -0.06 0.02 -0.04 1.89 1.74 1x37A4 ILE 42 HG12 -0.01 0.25 0.19 -0.04 1.49 1.88 1x37A4 ILE 42 HG13 0.00 0.02 -0.07 -0.04 1.21 1.12 1x37A4 ILE 42 HG23 -0.07 0.02 0.02 -0.04 0.93 0.86 1x37A4 ILE 42 HD13 -0.01 -0.04 -0.07 -0.04 0.88 0.73 1x37A4 ARG 43 H 0.05 0.61 -0.21 -0.55 8.46 8.35 1x37A4 ARG 43 HA 0.09 -0.08 0.37 -0.75 4.34 3.97 1x37A4 ARG 43 HB2 0.08 0.06 0.12 -0.04 1.90 2.12 1x37A4 ARG 43 HB3 0.23 0.04 0.12 -0.04 1.80 2.15 1x37A4 ARG 43 HG2 0.09 0.02 -0.01 -0.04 1.67 1.72 1x37A4 ARG 43 HG3 0.05 -0.07 0.04 -0.04 1.67 1.65 1x37A4 ARG 43 HD2 0.15 0.03 -0.05 -0.04 3.22 3.31 1x37A4 ARG 43 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.17 1x37A4 TYR 44 H 0.37 0.62 -0.29 -0.55 8.29 8.44 1x37A4 TYR 44 HA 0.11 0.03 0.46 -0.75 4.56 4.40 1x37A4 TYR 44 HB2 0.24 0.24 0.19 -0.04 3.06 3.70 1x37A4 TYR 44 HB3 0.17 -0.12 -0.05 -0.04 2.98 2.94 1x37A4 TYR 44 HD2 0.03 -0.04 -0.03 -0.04 7.15 7.07 1x37A4 TYR 44 HE2 0.01 -0.05 -0.01 -0.04 6.85 6.75 1x37A4 TYR 45 H 0.20 0.41 -0.30 -0.55 8.29 8.05 1x37A4 TYR 45 HA -0.15 0.00 0.64 -0.75 4.56 4.30 1x37A4 TYR 45 HB2 -0.23 -0.03 0.19 -0.04 3.06 2.95 1x37A4 TYR 45 HB3 -0.15 -0.12 -0.16 -0.04 2.98 2.51 1x37A4 TYR 45 HD2 0.04 -0.04 -0.01 -0.04 7.15 7.10 1x37A4 TYR 45 HE2 0.02 -0.06 -0.05 -0.04 6.85 6.72 1x37A4 THR 46 H 0.23 0.28 0.10 -0.55 8.28 8.34 1x37A4 THR 46 HA -0.19 -0.05 0.42 -0.75 4.39 3.82 1x37A4 THR 46 HB 0.05 0.18 0.05 -0.04 4.32 4.56 1x37A4 THR 46 HG23 0.08 -0.05 -0.19 -0.04 1.22 1.02 1x37A4 ARG 47 H 0.25 -0.06 -0.70 -0.55 8.46 7.39 1x37A4 ARG 47 HA 0.15 -0.07 0.31 -0.75 4.34 3.97 1x37A4 ARG 47 HB2 0.11 -0.00 -0.02 -0.04 1.90 1.95 1x37A4 ARG 47 HB3 0.21 -0.03 0.07 -0.04 1.80 2.00 1x37A4 ARG 47 HG2 0.02 -0.06 0.02 -0.04 1.67 1.62 1x37A4 ARG 47 HG3 0.13 0.24 -0.04 -0.04 1.67 1.96 1x37A4 ARG 47 HD2 0.05 -0.02 -0.05 -0.04 3.22 3.16 1x37A4 ARG 47 HD3 0.17 0.03 -0.03 -0.04 3.22 3.35 1x37A4 GLU 48 H 0.07 0.18 0.25 -0.55 8.60 8.55 1x37A4 GLU 48 HA 0.04 0.09 0.41 -0.75 4.29 4.08 1x37A4 GLU 48 HB2 0.01 -0.27 0.16 -0.04 2.09 1.95 1x37A4 GLU 48 HB3 -0.01 0.35 -0.02 -0.04 1.99 2.28 1x37A4 GLU 48 HG2 -0.01 -0.02 -0.07 -0.04 2.34 2.20 1x37A4 GLU 48 HG3 0.03 0.07 -0.10 -0.04 2.34 2.31 1x37A4 ALA 49 H 0.04 0.14 0.10 -0.55 8.40 8.14 1x37A4 ALA 49 HA 0.07 0.18 0.70 -0.75 4.34 4.53 1x37A4 ALA 49 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 1x37A4 GLY 50 H 0.08 0.16 -0.04 -0.55 8.43 8.09 1x37A4 GLY 50 HA2 0.27 0.04 0.38 -0.51 4.01 4.18 1x37A4 GLY 50 HA3 0.08 0.19 0.64 -0.51 4.01 4.41 1x37A4 VAL 51 H -0.34 0.21 0.16 -0.55 8.24 7.72 1x37A4 VAL 51 HA -0.33 0.10 0.43 -0.75 4.13 3.57 1x37A4 VAL 51 HB -0.34 0.06 0.03 -0.04 2.12 1.83 1x37A4 VAL 51 HG13 -1.33 0.01 0.06 -0.04 0.97 -0.32 1x37A4 VAL 51 HG23 -0.22 0.02 0.09 -0.04 0.95 0.80 1x37A4 ARG 52 H -0.08 0.08 -0.20 -0.55 8.46 7.70 1x37A4 ARG 52 HA -0.05 0.07 0.33 -0.75 4.34 3.93 1x37A4 ARG 52 HB2 -0.02 0.01 0.09 -0.04 1.90 1.94 1x37A4 ARG 52 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.76 1x37A4 ARG 52 HG2 -0.01 -0.00 0.01 -0.04 1.67 1.62 1x37A4 ARG 52 HG3 -0.00 0.04 -0.01 -0.04 1.67 1.66 1x37A4 ARG 52 HD2 -0.00 0.00 -0.45 -0.04 3.22 2.73 1x37A4 ARG 52 HD3 0.00 0.05 -0.13 -0.04 3.22 3.10 1x37A4 SER 53 H -0.02 0.11 -0.33 -0.55 8.46 7.68 1x37A4 SER 53 HA 0.00 0.09 0.42 -0.75 4.49 4.25 1x37A4 SER 53 HB2 0.02 0.08 0.02 -0.04 3.95 4.02 1x37A4 SER 53 HB3 0.01 0.02 0.05 -0.04 3.93 3.98 1x37A4 LEU 54 H -0.06 0.35 -0.07 -0.55 8.37 8.04 1x37A4 LEU 54 HA -0.04 0.10 0.40 -0.75 4.35 4.06 1x37A4 LEU 54 HB2 -0.11 -0.04 0.15 -0.04 1.64 1.60 1x37A4 LEU 54 HB3 -0.14 -0.01 0.18 -0.04 1.64 1.63 1x37A4 LEU 54 HG -0.09 0.12 0.06 -0.04 1.64 1.70 1x37A4 LEU 54 HD13 -0.11 -0.02 0.00 -0.04 0.93 0.77 1x37A4 LEU 54 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.68 1x37A4 GLU 55 H -0.08 0.69 -0.09 -0.55 8.60 8.58 1x37A4 GLU 55 HA 0.07 -0.04 0.37 -0.75 4.29 3.93 1x37A4 GLU 55 HB2 -0.11 -0.08 0.06 -0.04 2.09 1.92 1x37A4 GLU 55 HB3 -0.03 0.19 0.12 -0.04 1.99 2.23 1x37A4 GLU 55 HG2 0.06 0.05 -0.24 -0.04 2.34 2.16 1x37A4 GLU 55 HG3 0.18 -0.06 0.01 -0.04 2.34 2.43 1x37A4 ARG 56 H 0.00 0.41 -0.32 -0.55 8.46 7.99 1x37A4 ARG 56 HA 0.03 -0.02 0.41 -0.75 4.34 4.01 1x37A4 ARG 56 HB2 0.01 0.01 0.15 -0.04 1.90 2.03 1x37A4 ARG 56 HB3 0.02 0.11 0.17 -0.04 1.80 2.06 1x37A4 ARG 56 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.60 1x37A4 ARG 56 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 1x37A4 ARG 56 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 1x37A4 ARG 56 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 1x37A4 GLN 57 H 0.03 0.64 -0.09 -0.55 8.47 8.51 1x37A4 GLN 57 HA 0.08 0.03 0.44 -0.75 4.36 4.15 1x37A4 GLN 57 HB2 0.02 0.12 0.23 -0.04 2.15 2.48 1x37A4 GLN 57 HB3 0.15 -0.03 0.01 -0.04 2.02 2.11 1x37A4 GLN 57 HG2 0.15 -0.01 0.03 -0.04 2.40 2.52 1x37A4 GLN 57 HG3 0.06 0.06 0.03 -0.04 2.39 2.49 1x37A4 GLN 57 HE21 0.03 0.39 0.08 -0.04 6.97 7.44 1x37A4 GLN 57 HE22 0.07 -0.13 -0.03 -0.04 7.69 7.56 1x37A4 LEU 58 H 0.05 0.52 -0.06 -0.55 8.37 8.33 1x37A4 LEU 58 HA 0.04 0.00 0.44 -0.75 4.35 4.08 1x37A4 LEU 58 HB2 0.09 0.05 0.12 -0.04 1.64 1.87 1x37A4 LEU 58 HB3 0.01 -0.05 0.06 -0.04 1.64 1.62 1x37A4 LEU 58 HG 0.04 0.30 0.10 -0.04 1.64 2.04 1x37A4 LEU 58 HD13 0.16 -0.03 -0.01 -0.04 0.93 1.01 1x37A4 LEU 58 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1x37A4 ALA 59 H 0.06 0.74 -0.04 -0.55 8.40 8.61 1x37A4 ALA 59 HA 0.08 -0.05 0.37 -0.75 4.34 3.99 1x37A4 ALA 59 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 1x37A4 ALA 60 H 0.04 0.53 -0.43 -0.55 8.40 8.00 1x37A4 ALA 60 HA 0.00 -0.02 0.41 -0.75 4.34 3.98 1x37A4 ALA 60 HB3 0.03 0.05 0.14 -0.04 1.41 1.59 1x37A4 ILE 61 H 0.03 0.62 0.06 -0.55 8.25 8.41 1x37A4 ILE 61 HA -0.02 0.04 0.35 -0.75 4.18 3.80 1x37A4 ILE 61 HB 0.07 0.08 0.13 -0.04 1.89 2.13 1x37A4 ILE 61 HG12 -0.02 -0.01 -0.04 -0.04 1.49 1.38 1x37A4 ILE 61 HG13 0.13 0.02 0.01 -0.04 1.21 1.33 1x37A4 ILE 61 HG23 -0.00 0.01 -0.01 -0.04 0.93 0.88 1x37A4 ILE 61 HD13 0.15 -0.00 0.01 -0.04 0.88 0.99 1x37A4 CYS 62 H -0.01 0.66 -0.20 -0.55 8.50 8.40 1x37A4 CYS 62 HA -0.14 -0.04 0.35 -0.75 4.58 4.00 1x37A4 CYS 62 HB2 0.22 0.04 0.19 -0.04 2.97 3.38 1x37A4 CYS 62 HB3 0.03 -0.03 0.02 -0.04 2.97 2.95 1x37A4 ARG 63 H 0.10 0.54 0.04 -0.55 8.46 8.59 1x37A4 ARG 63 HA -0.24 0.01 0.44 -0.75 4.34 3.80 1x37A4 ARG 63 HB2 -0.24 -0.03 0.05 -0.04 1.90 1.64 1x37A4 ARG 63 HB3 -0.36 -0.00 0.14 -0.04 1.80 1.55 1x37A4 ARG 63 HG2 -0.05 0.20 0.28 -0.04 1.67 2.06 1x37A4 ARG 63 HG3 -0.08 -0.03 -0.08 -0.04 1.67 1.44 1x37A4 ARG 63 HD2 -0.04 0.05 -0.10 -0.04 3.22 3.09 1x37A4 ARG 63 HD3 -0.04 -0.06 -0.02 -0.04 3.22 3.06 1x37A4 LYS 64 H -0.08 0.68 -0.17 -0.55 8.42 8.30 1x37A4 LYS 64 HA -0.04 -0.06 0.34 -0.75 4.32 3.80 1x37A4 LYS 64 HB2 -0.02 0.06 0.08 -0.04 1.87 1.95 1x37A4 LYS 64 HB3 -0.09 0.07 0.12 -0.04 1.79 1.86 1x37A4 LYS 64 HG2 0.10 0.01 -0.09 -0.04 1.46 1.44 1x37A4 LYS 64 HG3 0.04 -0.07 0.04 -0.04 1.46 1.43 1x37A4 LYS 64 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 1x37A4 LYS 64 HD3 0.01 -0.05 0.01 -0.04 1.68 1.61 1x37A4 LYS 64 HE2 0.02 -0.03 -0.13 -0.04 2.99 2.80 1x37A4 LYS 64 HE3 0.06 0.13 -0.10 -0.04 2.99 3.03 1x37A4 ALA 65 H -0.31 0.51 -0.58 -0.55 8.40 7.48 1x37A4 ALA 65 HA -0.18 -0.02 0.47 -0.75 4.34 3.86 1x37A4 ALA 65 HB3 -0.91 0.01 0.08 -0.04 1.41 0.56 1x37A4 ALA 66 H -0.13 0.35 0.08 -0.55 8.40 8.15 1x37A4 ALA 66 HA -0.03 -0.02 0.41 -0.75 4.34 3.94 1x37A4 ALA 66 HB3 -0.09 -0.01 0.15 -0.04 1.41 1.42 1x37A4 LYS 67 H -0.06 0.68 -0.21 -0.55 8.42 8.27 1x37A4 LYS 67 HA -0.03 0.01 0.43 -0.75 4.32 3.98 1x37A4 LYS 67 HB2 -0.02 0.21 0.12 -0.04 1.87 2.15 1x37A4 LYS 67 HB3 -0.01 -0.06 -0.00 -0.04 1.79 1.68 1x37A4 LYS 67 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.36 1x37A4 LYS 67 HG3 -0.06 0.03 -0.04 -0.04 1.46 1.34 1x37A4 LYS 67 HD2 -0.04 -0.04 -0.05 -0.04 1.69 1.52 1x37A4 LYS 67 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 1x37A4 LYS 67 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1x37A4 LYS 67 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.93 1x37A4 ALA 68 H 0.01 0.43 -0.25 -0.55 8.40 8.05 1x37A4 ALA 68 HA 0.04 -0.03 0.33 -0.75 4.34 3.93 1x37A4 ALA 68 HB3 0.12 0.06 0.12 -0.04 1.41 1.68 1x37A4 ILE 69 H 0.01 0.37 -1.28 -0.55 8.25 6.79 1x37A4 ILE 69 HA 0.02 -0.07 0.29 -0.75 4.18 3.67 1x37A4 ILE 69 HB 0.00 0.25 0.16 -0.04 1.89 2.26 1x37A4 ILE 69 HG12 0.00 -0.01 -0.02 -0.04 1.49 1.43 1x37A4 ILE 69 HG13 0.01 -0.16 0.05 -0.04 1.21 1.06 1x37A4 ILE 69 HG23 -0.00 0.02 -0.01 -0.04 0.93 0.89 1x37A4 ILE 69 HD13 0.01 0.02 -0.10 -0.04 0.88 0.77 1x37A4 VAL 70 H 0.01 0.51 -0.39 -0.55 8.24 7.82 1x37A4 VAL 70 HA 0.01 -0.02 0.35 -0.75 4.13 3.72 1x37A4 VAL 70 HB 0.01 0.04 0.00 -0.04 2.12 2.13 1x37A4 VAL 70 HG13 0.00 -0.02 0.07 -0.04 0.97 0.98 1x37A4 VAL 70 HG23 0.00 0.04 0.08 -0.04 0.95 1.03 1x37A4 ALA 71 H 0.02 0.79 -0.69 -0.55 8.40 7.97 1x37A4 ALA 71 HA 0.01 -0.03 0.39 -0.75 4.34 3.96 1x37A4 ALA 71 HB3 0.02 -0.02 0.11 -0.04 1.41 1.49 1x37A4 GLU 72 H 0.01 0.57 0.41 -0.55 8.60 9.05 1x37A4 GLU 72 HA 0.01 -0.05 0.33 -0.75 4.29 3.82 1x37A4 GLU 72 HB2 0.01 -0.11 -0.20 -0.04 2.09 1.75 1x37A4 GLU 72 HB3 0.01 0.19 0.09 -0.04 1.99 2.23 1x37A4 GLU 72 HG2 0.01 0.05 0.17 -0.04 2.34 2.52 1x37A4 GLU 72 HG3 0.00 -0.05 0.09 -0.04 2.34 2.34 1x37A4 GLU 73 H 0.01 0.09 -0.49 -0.55 8.60 7.66 1x37A4 GLU 73 HA 0.01 0.03 0.33 -0.75 4.29 3.90 1x37A4 GLU 73 HB2 0.01 0.13 -0.04 -0.04 2.09 2.14 1x37A4 GLU 73 HB3 0.00 -0.02 0.08 -0.04 1.99 2.01 1x37A4 GLU 73 HG2 0.00 0.00 -0.01 -0.04 2.34 2.29 1x37A4 GLU 73 HG3 0.00 -0.09 -0.17 -0.04 2.34 2.04 1x37A4 ARG 74 H 0.01 0.12 0.03 -0.55 8.46 8.08 1x37A4 ARG 74 HA 0.01 0.18 0.54 -0.75 4.34 4.31 1x37A4 ARG 74 HB2 0.03 -0.05 -0.05 -0.04 1.90 1.78 1x37A4 ARG 74 HB3 0.03 -0.12 0.07 -0.04 1.80 1.74 1x37A4 ARG 74 HG2 0.02 0.18 -0.14 -0.04 1.67 1.70 1x37A4 ARG 74 HG3 0.04 -0.06 -0.05 -0.04 1.67 1.55 1x37A4 ARG 74 HD2 0.02 0.06 -0.07 -0.04 3.22 3.19 1x37A4 ARG 74 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 1x37A4 LYS 75 H 0.02 0.21 0.01 -0.55 8.42 8.11 1x37A4 LYS 75 HA 0.01 0.06 0.51 -0.75 4.32 4.15 1x37A4 LYS 75 HB2 0.01 -0.03 -0.03 -0.04 1.87 1.77 1x37A4 LYS 75 HB3 0.01 0.15 -0.14 -0.04 1.79 1.77 1x37A4 LYS 75 HG2 0.01 -0.03 0.12 -0.04 1.46 1.53 1x37A4 LYS 75 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.35 1x37A4 LYS 75 HD2 0.01 0.01 -0.11 -0.04 1.69 1.56 1x37A4 LYS 75 HD3 0.01 0.04 -0.26 -0.04 1.68 1.43 1x37A4 LYS 75 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 1x37A4 LYS 75 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.89 1x37A4 ARG 76 H 0.01 0.24 0.06 -0.55 8.46 8.21 1x37A4 ARG 76 HA 0.01 -0.07 0.34 -0.75 4.34 3.87 1x37A4 ARG 76 HB2 0.01 0.09 0.07 -0.04 1.90 2.03 1x37A4 ARG 76 HB3 0.01 -0.03 -0.04 -0.04 1.80 1.69 1x37A4 ARG 76 HG2 0.00 0.25 0.07 -0.04 1.67 1.95 1x37A4 ARG 76 HG3 0.01 -0.10 -0.35 -0.04 1.67 1.19 1x37A4 ARG 76 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 1x37A4 ARG 76 HD3 0.00 -0.02 -0.06 -0.04 3.22 3.11 1x37A4 ILE 77 H 0.02 0.05 -0.26 -0.55 8.25 7.50 1x37A4 ILE 77 HA 0.06 0.13 0.48 -0.75 4.18 4.10 1x37A4 ILE 77 HB 0.02 -0.04 -0.07 -0.04 1.89 1.75 1x37A4 ILE 77 HG12 0.07 0.03 -0.19 -0.04 1.49 1.35 1x37A4 ILE 77 HG13 0.03 -0.12 -0.22 -0.04 1.21 0.86 1x37A4 ILE 77 HG23 0.19 0.01 -0.20 -0.04 0.93 0.90 1x37A4 ILE 77 HD13 0.01 0.02 -0.23 -0.04 0.88 0.64 1x37A4 THR 78 H 0.06 0.19 0.17 -0.55 8.28 8.15 1x37A4 THR 78 HA 0.03 0.27 0.66 -0.75 4.39 4.60 1x37A4 THR 78 HB 0.04 -0.07 0.09 -0.04 4.32 4.34 1x37A4 THR 78 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 1x37A4 VAL 79 H 0.04 0.60 0.17 -0.55 8.24 8.49 1x37A4 VAL 79 HA 0.13 0.10 0.92 -0.75 4.13 4.53 1x37A4 VAL 79 HB 0.03 -0.14 0.20 -0.04 2.12 2.17 1x37A4 VAL 79 HG13 0.14 0.02 -0.09 -0.04 0.97 1.00 1x37A4 VAL 79 HG23 0.07 0.06 -0.32 -0.04 0.95 0.72 1x37A4 THR 80 H 0.04 0.09 0.08 -0.55 8.28 7.94 1x37A4 THR 80 HA 0.01 0.22 0.83 -0.75 4.39 4.70 1x37A4 THR 80 HB 0.01 -0.03 0.20 -0.04 4.32 4.46 1x37A4 THR 80 HG23 0.02 0.06 -0.10 -0.04 1.22 1.16 1x37A4 GLU 81 H 0.01 0.24 0.11 -0.55 8.60 8.41 1x37A4 GLU 81 HA -0.07 0.20 0.67 -0.75 4.29 4.33 1x37A4 GLU 81 HB2 0.05 0.09 0.19 -0.04 2.09 2.37 1x37A4 GLU 81 HB3 0.02 0.01 0.05 -0.04 1.99 2.02 1x37A4 GLU 81 HG2 0.03 -0.11 0.06 -0.04 2.34 2.28 1x37A4 GLU 81 HG3 0.06 0.06 -0.14 -0.04 2.34 2.28 1x37A4 LYS 82 H -0.01 -0.20 -0.52 -0.55 8.42 7.14 1x37A4 LYS 82 HA 0.02 0.29 0.81 -0.75 4.32 4.69 1x37A4 LYS 82 HB2 0.02 0.02 -0.15 -0.04 1.87 1.72 1x37A4 LYS 82 HB3 -0.01 -0.01 -0.03 -0.04 1.79 1.69 1x37A4 LYS 82 HG2 -0.00 0.04 -0.04 -0.04 1.46 1.42 1x37A4 LYS 82 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.45 1x37A4 LYS 82 HD2 0.04 0.04 0.03 -0.04 1.69 1.76 1x37A4 LYS 82 HD3 0.06 0.07 0.06 -0.04 1.68 1.83 1x37A4 LYS 82 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1x37A4 LYS 82 HE3 0.05 0.02 -0.01 -0.04 2.99 3.00 1x37A4 ASN 83 H -0.02 -0.17 -0.00 -0.55 8.53 7.79 1x37A4 ASN 83 HA -0.23 0.20 0.48 -0.75 4.76 4.46 1x37A4 ASN 83 HB2 0.15 -0.02 0.10 -0.04 2.88 3.07 1x37A4 ASN 83 HB3 -0.03 0.19 0.10 -0.04 2.79 3.01 1x37A4 ASN 83 HD21 0.03 0.16 0.10 -0.04 7.03 7.27 1x37A4 ASN 83 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.67 1x37A4 LEU 84 H 0.00 0.11 -0.21 -0.55 8.37 7.73 1x37A4 LEU 84 HA 0.24 0.07 0.28 -0.75 4.35 4.19 1x37A4 LEU 84 HB2 -0.01 0.05 -0.05 -0.04 1.64 1.59 1x37A4 LEU 84 HB3 -0.03 0.03 -0.01 -0.04 1.64 1.59 1x37A4 LEU 84 HG -0.18 0.11 -0.37 -0.04 1.64 1.15 1x37A4 LEU 84 HD13 -0.77 0.03 -0.28 -0.04 0.93 -0.13 1x37A4 LEU 84 HD23 -0.14 0.03 -0.45 -0.04 0.89 0.29 1x37A4 GLN 85 H -0.05 0.08 -0.69 -0.55 8.47 7.27 1x37A4 GLN 85 HA 0.02 -0.04 0.37 -0.75 4.36 3.95 1x37A4 GLN 85 HB2 0.09 -0.04 -0.00 -0.04 2.15 2.16 1x37A4 GLN 85 HB3 0.00 0.12 0.00 -0.04 2.02 2.11 1x37A4 GLN 85 HG2 0.02 0.04 -0.07 -0.04 2.40 2.34 1x37A4 GLN 85 HG3 0.07 0.02 0.04 -0.04 2.39 2.48 1x37A4 GLN 85 HE21 0.04 0.04 -0.00 -0.04 6.97 7.01 1x37A4 GLN 85 HE22 0.07 -0.02 -0.01 -0.04 7.69 7.68 1x37A4 ASP 86 H -0.17 0.16 -0.22 -0.55 8.40 7.62 1x37A4 ASP 86 HA -0.15 0.03 0.32 -0.75 4.63 4.08 1x37A4 ASP 86 HB2 -0.27 -0.05 0.13 -0.04 2.71 2.48 1x37A4 ASP 86 HB3 -0.78 0.04 0.12 -0.04 2.70 2.04 1x37A4 PHE 87 H -0.30 0.34 -0.33 -0.55 8.34 7.50 1x37A4 PHE 87 HA -0.01 0.10 0.49 -0.75 4.62 4.45 1x37A4 PHE 87 HB2 -0.01 -0.11 0.12 -0.04 3.15 3.11 1x37A4 PHE 87 HB3 -0.00 0.02 -0.02 -0.04 3.06 3.01 1x37A4 PHE 87 HD2 -0.00 -0.03 -0.18 -0.04 7.28 7.03 1x37A4 PHE 87 HE2 -0.00 -0.05 -0.09 -0.04 7.38 7.20 1x37A4 PHE 87 HZ 0.00 0.00 -0.08 -0.04 7.32 7.20 1x37A4 ILE 88 H 0.16 0.34 0.06 -0.55 8.25 8.25 1x37A4 ILE 88 HA 0.02 0.07 0.51 -0.75 4.18 4.02 1x37A4 ILE 88 HB 0.03 0.11 0.13 -0.04 1.89 2.11 1x37A4 ILE 88 HG12 -0.09 0.03 0.01 -0.04 1.49 1.40 1x37A4 ILE 88 HG13 0.05 -0.04 -0.02 -0.04 1.21 1.15 1x37A4 ILE 88 HG23 -0.21 -0.03 -0.34 -0.04 0.93 0.30 1x37A4 ILE 88 HD13 0.05 -0.01 -0.03 -0.04 0.88 0.84 1x37A4 GLY 89 H -0.00 0.05 0.04 -0.55 8.43 7.97 1x37A4 GLY 89 HA2 -0.00 -0.12 0.40 -0.51 4.01 3.78 1x37A4 GLY 89 HA3 -0.02 0.11 0.33 -0.51 4.01 3.92 1x37A4 LYS 90 H -0.06 1.01 -0.49 -0.55 8.42 8.33 1x37A4 LYS 90 HA -0.06 0.05 0.53 -0.75 4.32 4.08 1x37A4 LYS 90 HB2 -0.06 0.06 0.14 -0.04 1.87 1.97 1x37A4 LYS 90 HB3 -0.12 -0.06 0.17 -0.04 1.79 1.75 1x37A4 LYS 90 HG2 -0.06 -0.06 -0.00 -0.04 1.46 1.30 1x37A4 LYS 90 HG3 -0.09 0.04 -0.14 -0.04 1.46 1.23 1x37A4 LYS 90 HD2 -0.05 0.05 0.02 -0.04 1.69 1.67 1x37A4 LYS 90 HD3 -0.04 0.01 0.01 -0.04 1.68 1.62 1x37A4 LYS 90 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1x37A4 LYS 90 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1x37A4 ARG 91 H -0.07 0.31 0.18 -0.55 8.46 8.33 1x37A4 ARG 91 HA -0.26 0.14 0.69 -0.75 4.34 4.17 1x37A4 ARG 91 HB2 0.01 -0.00 -0.11 -0.04 1.90 1.75 1x37A4 ARG 91 HB3 0.06 -0.05 -0.21 -0.04 1.80 1.56 1x37A4 ARG 91 HG2 -0.03 0.04 0.04 -0.04 1.67 1.67 1x37A4 ARG 91 HG3 -0.06 0.02 -0.35 -0.04 1.67 1.24 1x37A4 ARG 91 HD2 0.13 -0.05 -0.10 -0.04 3.22 3.16 1x37A4 ARG 91 HD3 0.07 0.08 -0.04 -0.04 3.22 3.30 1x37A4 ILE 92 H -0.20 0.16 0.02 -0.55 8.25 7.68 1x37A4 ILE 92 HA -0.16 0.20 0.88 -0.75 4.18 4.35 1x37A4 ILE 92 HB -1.02 -0.11 0.27 -0.04 1.89 0.98 1x37A4 ILE 92 HG12 -0.18 0.08 -0.21 -0.04 1.49 1.15 1x37A4 ILE 92 HG13 -0.23 0.01 -0.07 -0.04 1.21 0.88 1x37A4 ILE 92 HG23 -0.22 -0.00 -0.04 -0.04 0.93 0.62 1x37A4 ILE 92 HD13 -0.17 -0.01 -0.01 -0.04 0.88 0.65 1x37A4 PHE 93 H -0.95 0.17 0.24 -0.55 8.34 7.25 1x37A4 PHE 93 HA -0.03 0.03 0.43 -0.75 4.62 4.30 1x37A4 PHE 93 HB2 -0.08 0.15 0.35 -0.04 3.15 3.53 1x37A4 PHE 93 HB3 -0.06 -0.03 0.12 -0.04 3.06 3.05 1x37A4 PHE 93 HD2 0.02 0.16 -0.04 -0.04 7.28 7.37 1x37A4 PHE 93 HE2 0.03 -0.12 0.02 -0.04 7.38 7.27 1x37A4 PHE 93 HZ 0.03 -0.04 0.03 -0.04 7.32 7.30 1x37A4 ARG 94 H 0.03 0.32 0.29 -0.55 8.46 8.55 1x37A4 ARG 94 HA -0.20 0.07 0.71 -0.75 4.34 4.17 1x37A4 ARG 94 HB2 0.06 -0.07 0.11 -0.04 1.90 1.96 1x37A4 ARG 94 HB3 -0.03 0.01 -0.02 -0.04 1.80 1.72 1x37A4 ARG 94 HG2 0.01 0.30 0.21 -0.04 1.67 2.15 1x37A4 ARG 94 HG3 0.04 -0.02 0.22 -0.04 1.67 1.87 1x37A4 ARG 94 HD2 0.03 -0.06 0.07 -0.04 3.22 3.23 1x37A4 ARG 94 HD3 0.01 0.03 0.05 -0.04 3.22 3.26 1x37A4 TYR 95 H -0.41 0.25 -0.12 -0.55 8.29 7.46 1x37A4 TYR 95 HA -0.03 0.02 0.16 -0.75 4.56 3.96 1x37A4 TYR 95 HB2 -0.02 0.19 -0.25 -0.04 3.06 2.94 1x37A4 TYR 95 HB3 -0.02 -0.02 0.06 -0.04 2.98 2.96 1x37A4 TYR 95 HD2 -0.04 0.01 -0.09 -0.04 7.15 6.99 1x37A4 TYR 95 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.77