============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 4 1.000 -1.681 -7.224 15.197 -99.200 -91.000 TYR 29 0.840 -2.929 -12.628 7.131 -99.200 -91.000 TYR 30 0.840 -8.775 -17.027 10.889 -99.200 -91.000 PHE 51 1.000 -6.867 -9.135 9.746 -99.200 -91.000 PHE 61 1.000 -8.648 -5.461 12.294 -99.200 -91.000 PHE 63 1.000 -10.060 -7.656 19.204 -99.200 -91.000 TYR 69 0.840 -10.055 -12.767 28.107 -99.200 -91.000 HIS 102 0.900 2.236 -13.220 20.602 -99.200 -91.000 PHE 107 1.000 -6.442 -4.798 29.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acxA1 ALA 1 HA 0.00 -0.12 0.17 -0.75 4.34 3.65 1acxA1 ALA 1 HB3 0.01 -0.04 0.12 -0.04 1.41 1.45 1acxA1 PRO 2 HA -0.01 0.29 0.77 -0.51 4.44 4.99 1acxA1 PRO 2 HB2 -0.02 -0.07 0.04 -0.04 2.28 2.19 1acxA1 PRO 2 HB3 -0.01 0.31 0.27 -0.04 2.02 2.55 1acxA1 PRO 2 HG2 0.00 -0.03 0.09 -0.04 2.03 2.05 1acxA1 PRO 2 HG3 0.00 -0.06 0.11 -0.04 2.03 2.05 1acxA1 PRO 2 HD2 0.00 0.17 0.20 -0.04 3.68 4.01 1acxA1 PRO 2 HD3 0.01 0.03 0.21 -0.04 3.65 3.86 1acxA1 ALA 3 H 0.01 0.38 0.40 -0.55 8.40 8.64 1acxA1 ALA 3 HA 0.03 0.13 0.76 -0.75 4.34 4.51 1acxA1 ALA 3 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.33 1acxA1 PHE 4 H 0.10 0.24 0.13 -0.55 8.34 8.25 1acxA1 PHE 4 HA -0.07 0.27 0.99 -0.75 4.62 5.06 1acxA1 PHE 4 HB2 -0.04 -0.04 -0.07 -0.04 3.15 2.95 1acxA1 PHE 4 HB3 -0.03 0.10 0.10 -0.04 3.06 3.19 1acxA1 PHE 4 HD2 -0.04 0.25 0.06 -0.04 7.28 7.50 1acxA1 PHE 4 HE2 -0.08 0.05 -0.15 -0.04 7.38 7.16 1acxA1 PHE 4 HZ -0.08 -0.10 -0.21 -0.04 7.32 6.89 1acxA1 SER 5 H -0.10 0.42 0.25 -0.55 8.46 8.48 1acxA1 SER 5 HA -0.34 0.20 0.83 -0.75 4.49 4.43 1acxA1 SER 5 HB2 -0.13 -0.02 -0.10 -0.04 3.95 3.66 1acxA1 SER 5 HB3 -0.13 -0.00 0.07 -0.04 3.93 3.82 1acxA1 VAL 6 H -0.22 0.21 0.10 -0.55 8.24 7.77 1acxA1 VAL 6 HA -0.21 0.27 0.86 -0.75 4.13 4.30 1acxA1 VAL 6 HB -0.20 0.02 -0.17 -0.04 2.12 1.74 1acxA1 VAL 6 HG13 -0.48 0.03 -0.34 -0.04 0.97 0.14 1acxA1 VAL 6 HG23 -0.14 -0.00 -0.37 -0.04 0.95 0.40 1acxA1 SER 7 H -0.12 0.74 0.24 -0.55 8.46 8.78 1acxA1 SER 7 HA -0.08 0.05 0.55 -0.75 4.49 4.25 1acxA1 SER 7 HB2 -0.08 0.07 0.20 -0.04 3.95 4.10 1acxA1 SER 7 HB3 -0.06 -0.07 0.24 -0.04 3.93 3.99 1acxA1 PRO 8 HA -0.08 0.07 0.29 -0.51 4.44 4.21 1acxA1 PRO 8 HB2 -0.06 0.04 0.08 -0.04 2.28 2.30 1acxA1 PRO 8 HB3 -0.05 -0.06 -0.07 -0.04 2.02 1.79 1acxA1 PRO 8 HG2 -0.06 -0.25 0.62 -0.04 2.03 2.30 1acxA1 PRO 8 HG3 -0.05 -0.22 -0.14 -0.04 2.03 1.58 1acxA1 PRO 8 HD2 -0.08 1.64 2.18 -0.04 3.68 7.39 1acxA1 PRO 8 HD3 -0.06 0.71 -0.46 -0.04 3.65 3.79 1acxA1 ALA 9 H -0.08 0.04 0.20 -0.55 8.40 8.01 1acxA1 ALA 9 HA -0.10 0.25 0.68 -0.75 4.34 4.41 1acxA1 ALA 9 HB3 -0.08 0.03 0.10 -0.04 1.41 1.42 1acxA1 SER 10 H -0.07 0.02 0.02 -0.55 8.46 7.88 1acxA1 SER 10 HA -0.07 0.22 0.70 -0.75 4.49 4.59 1acxA1 SER 10 HB2 -0.04 0.05 -0.08 -0.04 3.95 3.84 1acxA1 SER 10 HB3 -0.03 -0.04 0.06 -0.04 3.93 3.88 1acxA1 GLY 11 H -0.05 0.14 0.00 -0.55 8.43 7.98 1acxA1 GLY 11 HA2 -0.04 0.11 0.26 -0.51 4.01 3.83 1acxA1 GLY 11 HA3 -0.04 -0.01 0.33 -0.51 4.01 3.78 1acxA1 ALA 12 H -0.20 0.09 -0.40 -0.55 8.40 7.34 1acxA1 ALA 12 HA -0.15 0.10 0.46 -0.75 4.34 4.00 1acxA1 ALA 12 HB3 -0.53 0.04 -0.22 -0.04 1.41 0.65 1acxA1 SER 13 H -0.08 0.09 -0.00 -0.55 8.46 7.92 1acxA1 SER 13 HA 0.03 0.14 0.49 -0.75 4.49 4.40 1acxA1 SER 13 HB2 -0.01 0.06 0.14 -0.04 3.95 4.10 1acxA1 SER 13 HB3 0.03 -0.49 0.23 -0.04 3.93 3.66 1acxA1 ASP 14 H 0.06 0.03 0.06 -0.55 8.40 8.00 1acxA1 ASP 14 HA 0.28 0.15 0.83 -0.75 4.63 5.13 1acxA1 ASP 14 HB2 0.12 0.06 -0.04 -0.04 2.71 2.81 1acxA1 ASP 14 HB3 0.08 -0.09 0.20 -0.04 2.70 2.85 1acxA1 GLY 15 H 0.05 0.07 0.15 -0.55 8.43 8.16 1acxA1 GLY 15 HA2 0.04 0.36 0.60 -0.51 4.01 4.49 1acxA1 GLY 15 HA3 0.03 -0.03 0.40 -0.51 4.01 3.90 1acxA1 GLN 16 H 0.03 0.09 -0.91 -0.55 8.47 7.14 1acxA1 GLN 16 HA 0.00 0.06 0.60 -0.75 4.36 4.27 1acxA1 GLN 16 HB2 -0.01 -0.12 0.03 -0.04 2.15 2.02 1acxA1 GLN 16 HB3 -0.02 -0.01 -0.05 -0.04 2.02 1.90 1acxA1 GLN 16 HG2 -0.02 0.16 -0.37 -0.04 2.40 2.13 1acxA1 GLN 16 HG3 -0.01 -0.02 0.06 -0.04 2.39 2.38 1acxA1 GLN 16 HE21 -0.04 0.04 0.01 -0.04 6.97 6.94 1acxA1 GLN 16 HE22 -0.03 0.07 0.02 -0.04 7.69 7.71 1acxA1 SER 17 H 0.00 0.09 0.18 -0.55 8.46 8.19 1acxA1 SER 17 HA 0.03 0.19 0.67 -0.75 4.49 4.63 1acxA1 SER 17 HB2 0.01 -0.05 0.12 -0.04 3.95 3.98 1acxA1 SER 17 HB3 0.02 0.01 -0.09 -0.04 3.93 3.82 1acxA1 VAL 18 H 0.09 1.04 0.45 -0.55 8.24 9.26 1acxA1 VAL 18 HA -0.02 0.21 0.95 -0.75 4.13 4.52 1acxA1 VAL 18 HB 0.05 0.03 0.05 -0.04 2.12 2.20 1acxA1 VAL 18 HG13 -0.02 -0.03 -0.33 -0.04 0.97 0.54 1acxA1 VAL 18 HG23 -0.06 0.10 -0.11 -0.04 0.95 0.85 1acxA1 SER 19 H -0.06 0.34 0.22 -0.55 8.46 8.42 1acxA1 SER 19 HA -0.09 0.22 0.95 -0.75 4.49 4.82 1acxA1 SER 19 HB2 -0.06 -0.00 0.16 -0.04 3.95 4.01 1acxA1 SER 19 HB3 -0.09 -0.08 0.14 -0.04 3.93 3.87 1acxA1 VAL 20 H -0.32 0.42 0.30 -0.55 8.24 8.09 1acxA1 VAL 20 HA -0.22 0.20 0.96 -0.75 4.13 4.32 1acxA1 VAL 20 HB -0.06 0.10 0.02 -0.04 2.12 2.15 1acxA1 VAL 20 HG13 -0.10 0.01 -0.17 -0.04 0.97 0.66 1acxA1 VAL 20 HG23 -1.35 -0.01 -0.25 -0.04 0.95 -0.70 1acxA1 SER 21 H -0.12 0.61 0.38 -0.55 8.46 8.78 1acxA1 SER 21 HA -0.16 0.36 1.04 -0.75 4.49 4.98 1acxA1 SER 21 HB2 -0.10 -0.08 -0.07 -0.04 3.95 3.67 1acxA1 SER 21 HB3 -0.05 -0.04 -0.06 -0.04 3.93 3.73 1acxA1 VAL 22 H -0.04 0.90 0.45 -0.55 8.24 9.00 1acxA1 VAL 22 HA 0.07 0.39 0.91 -0.75 4.13 4.74 1acxA1 VAL 22 HB -0.04 0.14 0.03 -0.04 2.12 2.21 1acxA1 VAL 22 HG13 -0.13 0.05 -0.48 -0.04 0.97 0.36 1acxA1 VAL 22 HG23 -0.04 -0.13 -0.24 -0.04 0.95 0.50 1acxA1 ALA 23 H 0.01 0.60 0.32 -0.55 8.40 8.77 1acxA1 ALA 23 HA 0.01 -0.01 0.57 -0.75 4.34 4.15 1acxA1 ALA 23 HB3 0.00 0.04 -0.07 -0.04 1.41 1.33 1acxA1 ALA 24 H 0.01 0.11 -0.01 -0.55 8.40 7.96 1acxA1 ALA 24 HA 0.01 0.06 0.28 -0.75 4.34 3.93 1acxA1 ALA 24 HB3 0.00 0.07 -0.02 -0.04 1.41 1.43 1acxA1 ALA 25 H 0.03 0.18 0.02 -0.55 8.40 8.07 1acxA1 ALA 25 HA 0.05 0.17 0.51 -0.75 4.34 4.32 1acxA1 ALA 25 HB3 -0.10 0.01 -0.09 -0.04 1.41 1.19 1acxA1 GLY 26 H 0.26 0.05 -0.04 -0.55 8.43 8.16 1acxA1 GLY 26 HA2 0.15 -0.12 0.28 -0.51 4.01 3.81 1acxA1 GLY 26 HA3 0.10 0.31 0.76 -0.51 4.01 4.67 1acxA1 GLU 27 H 0.08 0.14 0.16 -0.55 8.60 8.43 1acxA1 GLU 27 HA -0.08 0.06 0.30 -0.75 4.29 3.81 1acxA1 GLU 27 HB2 -0.38 0.22 0.43 -0.04 2.09 2.32 1acxA1 GLU 27 HB3 -0.34 -0.27 0.34 -0.04 1.99 1.68 1acxA1 GLU 27 HG2 -0.08 -0.07 -0.04 -0.04 2.34 2.11 1acxA1 GLU 27 HG3 -0.03 0.13 -0.31 -0.04 2.34 2.08 1acxA1 THR 28 H -0.44 0.18 0.20 -0.55 8.28 7.67 1acxA1 THR 28 HA -0.40 0.35 1.11 -0.75 4.39 4.70 1acxA1 THR 28 HB -0.27 -0.08 0.13 -0.04 4.32 4.06 1acxA1 THR 28 HG23 -0.46 0.02 -0.10 -0.04 1.22 0.64 1acxA1 TYR 29 H -0.84 0.57 0.33 -0.55 8.29 7.80 1acxA1 TYR 29 HA -0.49 0.22 0.71 -0.75 4.56 4.24 1acxA1 TYR 29 HB2 -1.35 -0.01 -0.13 -0.04 3.06 1.53 1acxA1 TYR 29 HB3 -0.35 -0.00 0.08 -0.04 2.98 2.67 1acxA1 TYR 29 HD2 -0.26 -0.04 -0.25 -0.04 7.15 6.56 1acxA1 TYR 29 HE2 -0.05 -0.16 -0.33 -0.04 6.85 6.27 1acxA1 TYR 30 H 0.03 0.14 0.39 -0.55 8.29 8.30 1acxA1 TYR 30 HA -0.02 0.22 1.02 -0.75 4.56 5.02 1acxA1 TYR 30 HB2 0.00 -0.03 0.09 -0.04 3.06 3.08 1acxA1 TYR 30 HB3 0.02 0.13 0.12 -0.04 2.98 3.21 1acxA1 TYR 30 HD2 -0.04 0.23 0.06 -0.04 7.15 7.36 1acxA1 TYR 30 HE2 -0.08 -0.06 -0.05 -0.04 6.85 6.63 1acxA1 ILE 31 H 0.24 0.41 0.29 -0.55 8.25 8.64 1acxA1 ILE 31 HA 0.13 0.56 1.05 -0.75 4.18 5.16 1acxA1 ILE 31 HB 0.30 -0.05 -0.19 -0.04 1.89 1.91 1acxA1 ILE 31 HG12 -0.49 -0.02 -0.11 -0.04 1.49 0.83 1acxA1 ILE 31 HG13 -0.00 0.04 0.05 -0.04 1.21 1.25 1acxA1 ILE 31 HG23 0.35 0.01 -0.13 -0.04 0.93 1.11 1acxA1 ILE 31 HD13 0.25 -0.01 -0.19 -0.04 0.88 0.89 1acxA1 ALA 32 H -0.03 0.21 0.13 -0.55 8.40 8.16 1acxA1 ALA 32 HA 0.27 0.04 0.29 -0.75 4.34 4.19 1acxA1 ALA 32 HB3 0.14 0.09 0.07 -0.04 1.41 1.67 1acxA1 GLN 33 H 0.16 0.13 0.16 -0.55 8.47 8.36 1acxA1 GLN 33 HA 0.04 0.49 1.10 -0.75 4.36 5.24 1acxA1 GLN 33 HB2 0.10 0.06 0.17 -0.04 2.15 2.43 1acxA1 GLN 33 HB3 0.10 -0.05 0.12 -0.04 2.02 2.14 1acxA1 GLN 33 HG2 0.03 -0.05 0.21 -0.04 2.40 2.55 1acxA1 GLN 33 HG3 -0.23 -0.03 0.11 -0.04 2.39 2.20 1acxA1 GLN 33 HE21 0.25 0.11 0.11 -0.04 6.97 7.39 1acxA1 GLN 33 HE22 0.18 0.06 0.01 -0.04 7.69 7.90 1acxA1 CYS 34 H 0.06 0.22 0.20 -0.55 8.50 8.44 1acxA1 CYS 34 HA 0.16 0.38 0.79 -0.75 4.58 5.17 1acxA1 CYS 34 HB2 0.05 -0.03 -0.16 -0.04 2.97 2.79 1acxA1 CYS 34 HB3 0.07 -0.17 -0.30 -0.04 2.97 2.53 1acxA1 ALA 35 H 0.08 0.09 -0.02 -0.55 8.40 8.01 1acxA1 ALA 35 HA 0.02 0.41 0.65 -0.75 4.34 4.67 1acxA1 ALA 35 HB3 0.03 -0.03 -0.22 -0.04 1.41 1.15 1acxA1 PRO 36 HA 0.01 0.27 0.52 -0.51 4.44 4.72 1acxA1 PRO 36 HB2 0.00 -0.01 0.04 -0.04 2.28 2.27 1acxA1 PRO 36 HB3 0.00 0.02 0.04 -0.04 2.02 2.05 1acxA1 PRO 36 HG2 -0.01 -0.02 0.15 -0.04 2.03 2.11 1acxA1 PRO 36 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 1acxA1 PRO 36 HD2 -0.01 0.29 0.22 -0.04 3.68 4.14 1acxA1 PRO 36 HD3 -0.03 0.13 0.08 -0.04 3.65 3.78 1acxA1 VAL 37 H 0.00 0.96 0.54 -0.55 8.24 9.19 1acxA1 VAL 37 HA -0.01 0.17 0.87 -0.75 4.13 4.41 1acxA1 VAL 37 HB -0.01 -0.03 0.00 -0.04 2.12 2.04 1acxA1 VAL 37 HG13 -0.03 0.01 0.01 -0.04 0.97 0.92 1acxA1 VAL 37 HG23 -0.03 0.14 -0.25 -0.04 0.95 0.76 1acxA1 GLY 38 H -0.01 0.21 0.14 -0.55 8.43 8.21 1acxA1 GLY 38 HA2 -0.01 0.05 0.32 -0.51 4.01 3.87 1acxA1 GLY 38 HA3 -0.01 0.06 0.33 -0.51 4.01 3.88 1acxA1 GLY 39 H -0.00 -0.20 -1.63 -0.55 8.43 6.06 1acxA1 GLY 39 HA2 0.01 -0.06 0.20 -0.51 4.01 3.65 1acxA1 GLY 39 HA3 0.00 0.07 0.57 -0.51 4.01 4.15 1acxA1 GLN 40 H 0.00 2.07 0.34 -0.55 8.47 10.34 1acxA1 GLN 40 HA 0.01 0.16 0.83 -0.75 4.36 4.61 1acxA1 GLN 40 HB2 0.01 -0.05 -0.13 -0.04 2.15 1.94 1acxA1 GLN 40 HB3 0.01 -0.10 0.04 -0.04 2.02 1.93 1acxA1 GLN 40 HG2 0.01 0.08 -0.26 -0.04 2.40 2.19 1acxA1 GLN 40 HG3 0.00 0.10 -0.28 -0.04 2.39 2.18 1acxA1 GLN 40 HE21 0.00 0.03 -0.05 -0.04 6.97 6.91 1acxA1 GLN 40 HE22 0.00 -0.02 -0.09 -0.04 7.69 7.54 1acxA1 ASP 41 H 0.02 0.17 0.08 -0.55 8.40 8.13 1acxA1 ASP 41 HA 0.03 0.17 0.72 -0.75 4.63 4.79 1acxA1 ASP 41 HB2 0.03 -0.03 0.13 -0.04 2.71 2.80 1acxA1 ASP 41 HB3 0.05 0.05 -0.08 -0.04 2.70 2.67 1acxA1 ALA 42 H 0.04 0.48 0.05 -0.55 8.40 8.43 1acxA1 ALA 42 HA 0.07 0.00 0.38 -0.75 4.34 4.04 1acxA1 ALA 42 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1acxA1 CYS 43 H 0.12 0.91 0.18 -0.55 8.50 9.16 1acxA1 CYS 43 HA 0.20 0.36 0.99 -0.75 4.58 5.38 1acxA1 CYS 43 HB2 0.08 0.07 -0.19 -0.04 2.97 2.89 1acxA1 CYS 43 HB3 0.08 0.04 -0.24 -0.04 2.97 2.81 1acxA1 ASN 44 H -0.12 0.29 0.13 -0.55 8.53 8.28 1acxA1 ASN 44 HA 0.05 0.19 0.56 -0.75 4.76 4.81 1acxA1 ASN 44 HB2 -0.82 0.01 0.08 -0.04 2.88 2.11 1acxA1 ASN 44 HB3 -0.16 -0.01 0.18 -0.04 2.79 2.76 1acxA1 ASN 44 HD21 -0.06 -0.02 -0.02 -0.04 7.03 6.89 1acxA1 ASN 44 HD22 -0.17 0.04 -0.00 -0.04 7.74 7.57 1acxA1 PRO 45 HA 0.04 0.12 0.30 -0.51 4.44 4.38 1acxA1 PRO 45 HB2 0.03 -0.02 0.21 -0.04 2.28 2.45 1acxA1 PRO 45 HB3 0.04 0.05 0.09 -0.04 2.02 2.15 1acxA1 PRO 45 HG2 0.05 -0.06 -0.00 -0.04 2.03 1.97 1acxA1 PRO 45 HG3 0.06 0.02 0.04 -0.04 2.03 2.10 1acxA1 PRO 45 HD2 0.10 -0.05 0.20 -0.04 3.68 3.89 1acxA1 PRO 45 HD3 0.11 0.50 0.33 -0.04 3.65 4.55 1acxA1 ALA 46 H 0.01 1.17 -0.74 -0.55 8.40 8.29 1acxA1 ALA 46 HA -0.00 0.16 0.84 -0.75 4.34 4.59 1acxA1 ALA 46 HB3 -0.04 -0.04 0.04 -0.04 1.41 1.33 1acxA1 THR 47 H -0.12 -0.02 0.13 -0.55 8.28 7.72 1acxA1 THR 47 HA -0.31 -0.12 0.33 -0.75 4.39 3.54 1acxA1 THR 47 HB -0.56 0.00 0.24 -0.04 4.32 3.96 1acxA1 THR 47 HG23 -0.10 -0.00 0.04 -0.04 1.22 1.11 1acxA1 ALA 48 HA 0.35 0.01 0.76 -0.75 4.34 4.70 1acxA1 ALA 48 HB3 0.12 -0.08 0.18 -0.04 1.41 1.60 1acxA1 THR 49 H 0.24 0.09 0.20 -0.55 8.28 8.26 1acxA1 THR 49 HA 0.09 0.15 0.76 -0.75 4.39 4.64 1acxA1 THR 49 HB 0.04 0.05 -0.22 -0.04 4.32 4.16 1acxA1 THR 49 HG23 0.06 0.02 -0.05 -0.04 1.22 1.21 1acxA1 SER 50 H 0.03 0.20 0.23 -0.55 8.46 8.37 1acxA1 SER 50 HA -0.11 0.28 1.02 -0.75 4.49 4.92 1acxA1 SER 50 HB2 -0.21 -0.02 0.06 -0.04 3.95 3.73 1acxA1 SER 50 HB3 -0.03 0.08 0.04 -0.04 3.93 3.97 1acxA1 PHE 51 H -0.49 0.51 0.32 -0.55 8.34 8.12 1acxA1 PHE 51 HA -0.15 0.12 0.67 -0.75 4.62 4.49 1acxA1 PHE 51 HB2 -0.25 -0.02 0.02 -0.04 3.15 2.86 1acxA1 PHE 51 HB3 -0.53 0.09 -0.32 -0.04 3.06 2.27 1acxA1 PHE 51 HD2 -0.13 0.01 -0.43 -0.04 7.28 6.69 1acxA1 PHE 51 HE2 -0.01 -0.00 -0.34 -0.04 7.38 6.99 1acxA1 PHE 51 HZ -0.21 0.06 -0.26 -0.04 7.32 6.87 1acxA1 THR 52 H 0.17 0.24 0.19 -0.55 8.28 8.33 1acxA1 THR 52 HA -0.02 0.41 1.08 -0.75 4.39 5.10 1acxA1 THR 52 HB -0.04 0.02 0.01 -0.04 4.32 4.26 1acxA1 THR 52 HG23 -0.07 0.01 -0.22 -0.04 1.22 0.89 1acxA1 THR 53 H 0.15 0.42 0.28 -0.55 8.28 8.59 1acxA1 THR 53 HA 0.17 0.04 0.64 -0.75 4.39 4.48 1acxA1 THR 53 HB 0.12 -0.09 0.18 -0.04 4.32 4.48 1acxA1 THR 53 HG23 0.24 0.01 -0.06 -0.04 1.22 1.38 1acxA1 ASP 54 H 0.07 -0.06 0.22 -0.55 8.40 8.09 1acxA1 ASP 54 HA 0.04 0.28 0.73 -0.75 4.63 4.93 1acxA1 ASP 54 HB2 0.03 -0.03 0.20 -0.04 2.71 2.87 1acxA1 ASP 54 HB3 0.04 0.14 0.12 -0.04 2.70 2.95 1acxA1 ALA 55 H 0.02 0.19 0.15 -0.55 8.40 8.21 1acxA1 ALA 55 HA 0.02 0.08 0.29 -0.75 4.34 3.98 1acxA1 ALA 55 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 1acxA1 SER 56 H 0.03 -0.36 -1.36 -0.55 8.46 6.23 1acxA1 SER 56 HA 0.02 0.24 0.93 -0.75 4.49 4.92 1acxA1 SER 56 HB2 0.02 0.03 0.02 -0.04 3.95 3.98 1acxA1 SER 56 HB3 0.02 -0.02 -0.08 -0.04 3.93 3.81 1acxA1 GLY 57 H 0.04 -0.05 0.17 -0.55 8.43 8.05 1acxA1 GLY 57 HA2 0.09 -0.19 0.41 -0.51 4.01 3.81 1acxA1 GLY 57 HA3 0.06 0.18 0.80 -0.51 4.01 4.54 1acxA1 ALA 58 H 0.05 0.04 -0.06 -0.55 8.40 7.88 1acxA1 ALA 58 HA 0.00 -1.96 0.97 -0.75 4.34 2.61 1acxA1 ALA 58 HB3 0.01 -0.17 0.36 -0.04 1.41 1.56 1acxA1 ALA 59 H 0.07 -0.27 -0.46 -0.55 8.40 7.20 1acxA1 ALA 59 HA 0.07 -0.03 0.29 -0.75 4.34 3.92 1acxA1 ALA 59 HB3 0.12 0.01 -0.15 -0.04 1.41 1.35 1acxA1 SER 60 H 0.09 0.14 0.15 -0.55 8.46 8.28 1acxA1 SER 60 HA -0.19 0.37 0.97 -0.75 4.49 4.88 1acxA1 SER 60 HB2 -0.00 -0.13 0.07 -0.04 3.95 3.85 1acxA1 SER 60 HB3 -0.05 -0.00 0.01 -0.04 3.93 3.85 1acxA1 PHE 61 H -0.61 0.47 0.25 -0.55 8.34 7.91 1acxA1 PHE 61 HA -0.01 0.10 0.70 -0.75 4.62 4.66 1acxA1 PHE 61 HB2 0.01 -0.01 0.16 -0.04 3.15 3.28 1acxA1 PHE 61 HB3 -0.03 0.02 -0.09 -0.04 3.06 2.92 1acxA1 PHE 61 HD2 -0.07 0.03 -0.37 -0.04 7.28 6.83 1acxA1 PHE 61 HE2 -0.62 -0.00 -0.28 -0.04 7.38 6.43 1acxA1 PHE 61 HZ -0.49 0.02 -0.26 -0.04 7.32 6.55 1acxA1 SER 62 H 0.25 0.17 0.21 -0.55 8.46 8.54 1acxA1 SER 62 HA 0.04 0.31 1.07 -0.75 4.49 5.16 1acxA1 SER 62 HB2 0.08 -0.03 0.07 -0.04 3.95 4.02 1acxA1 SER 62 HB3 0.05 0.00 -0.02 -0.04 3.93 3.93 1acxA1 PHE 63 H 0.17 0.70 0.36 -0.55 8.34 9.02 1acxA1 PHE 63 HA 0.11 0.13 0.83 -0.75 4.62 4.94 1acxA1 PHE 63 HB2 0.22 -0.00 -0.25 -0.04 3.15 3.07 1acxA1 PHE 63 HB3 0.07 -0.02 -0.01 -0.04 3.06 3.06 1acxA1 PHE 63 HD2 0.15 -0.06 -0.29 -0.04 7.28 7.04 1acxA1 PHE 63 HE2 0.07 0.05 -0.07 -0.04 7.38 7.38 1acxA1 PHE 63 HZ 0.04 -0.09 -0.20 -0.04 7.32 7.03 1acxA1 THR 63 H -0.40 0.20 0.16 -0.55 8.28 7.69 1acxA1 THR 63 HA 0.04 0.32 0.92 -0.75 4.39 4.91 1acxA1 THR 63 HB -0.03 0.09 -0.16 -0.04 4.32 4.18 1acxA1 THR 63 HG23 -0.05 -0.03 -0.10 -0.04 1.22 1.00 1acxA1 VAL 64 H 0.10 0.38 0.21 -0.55 8.24 8.38 1acxA1 VAL 64 HA 0.19 0.09 0.73 -0.75 4.13 4.39 1acxA1 VAL 64 HB 0.25 -0.01 -0.00 -0.04 2.12 2.32 1acxA1 VAL 64 HG13 0.06 0.02 -0.05 -0.04 0.97 0.96 1acxA1 VAL 64 HG23 0.38 -0.03 -0.10 -0.04 0.95 1.16 1acxA1 ARG 65 H 0.23 0.23 0.16 -0.55 8.46 8.53 1acxA1 ARG 65 HA 0.19 0.18 0.78 -0.75 4.34 4.73 1acxA1 ARG 65 HB2 0.12 -0.02 -0.12 -0.04 1.90 1.85 1acxA1 ARG 65 HB3 0.13 -0.04 0.01 -0.04 1.80 1.87 1acxA1 ARG 65 HG2 0.04 0.11 -0.78 -0.04 1.67 1.00 1acxA1 ARG 65 HG3 0.01 -0.03 -0.14 -0.04 1.67 1.48 1acxA1 ARG 65 HD2 0.07 -0.11 -0.03 -0.04 3.22 3.11 1acxA1 ARG 65 HD3 0.03 0.03 -0.11 -0.04 3.22 3.14 1acxA1 LYS 66 H 0.19 0.06 0.21 -0.55 8.42 8.32 1acxA1 LYS 66 HA -0.97 0.16 0.53 -0.75 4.32 3.29 1acxA1 LYS 66 HB2 0.23 0.12 0.17 -0.04 1.87 2.35 1acxA1 LYS 66 HB3 0.02 -0.04 0.10 -0.04 1.79 1.83 1acxA1 LYS 66 HG2 -0.17 -0.13 -0.00 -0.04 1.46 1.12 1acxA1 LYS 66 HG3 -0.08 0.05 0.05 -0.04 1.46 1.45 1acxA1 LYS 66 HD2 0.08 -0.01 -0.01 -0.04 1.69 1.71 1acxA1 LYS 66 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 1acxA1 LYS 66 HE2 0.33 -0.07 0.03 -0.04 2.99 3.24 1acxA1 LYS 66 HE3 0.13 0.01 -0.01 -0.04 2.99 3.09 1acxA1 SER 67 H 0.06 0.14 0.01 -0.55 8.46 8.13 1acxA1 SER 67 HA -0.08 0.55 0.95 -0.75 4.49 5.15 1acxA1 SER 67 HB2 -0.08 -0.01 -0.00 -0.04 3.95 3.82 1acxA1 SER 67 HB3 -0.06 -0.06 -0.17 -0.04 3.93 3.60 1acxA1 TYR 68 H -0.32 0.36 0.29 -0.55 8.29 8.07 1acxA1 TYR 68 HA -0.00 0.10 0.56 -0.75 4.56 4.46 1acxA1 TYR 68 HB2 0.02 0.00 0.07 -0.04 3.06 3.11 1acxA1 TYR 68 HB3 0.02 0.06 -0.21 -0.04 2.98 2.81 1acxA1 TYR 68 HD2 0.00 0.11 -0.40 -0.04 7.15 6.82 1acxA1 TYR 68 HE2 0.01 0.02 -0.42 -0.04 6.85 6.41 1acxA1 ALA 69 H 0.16 0.17 0.10 -0.55 8.40 8.29 1acxA1 ALA 69 HA -0.05 -0.07 0.37 -0.75 4.34 3.85 1acxA1 ALA 69 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 1acxA1 GLY 70 H -0.08 0.76 0.12 -0.55 8.43 8.68 1acxA1 GLY 70 HA2 -0.01 0.07 0.28 -0.51 4.01 3.83 1acxA1 GLY 70 HA3 -0.04 -0.14 0.45 -0.51 4.01 3.77 1acxA1 GLN 71 H 0.08 -0.03 0.10 -0.55 8.47 8.07 1acxA1 GLN 71 HA 0.04 0.02 0.38 -0.75 4.36 4.04 1acxA1 GLN 71 HB2 0.09 0.14 -0.56 -0.04 2.15 1.77 1acxA1 GLN 71 HB3 0.07 0.09 0.05 -0.04 2.02 2.18 1acxA1 GLN 71 HG2 0.03 0.04 -0.22 -0.04 2.40 2.21 1acxA1 GLN 71 HG3 0.03 -0.18 0.07 -0.04 2.39 2.27 1acxA1 GLN 71 HE21 0.03 -0.06 0.01 -0.04 6.97 6.91 1acxA1 GLN 71 HE22 0.02 0.09 -0.02 -0.04 7.69 7.73 1acxA1 THR 72 H 0.03 0.29 0.10 -0.55 8.28 8.14 1acxA1 THR 72 HA 0.04 0.69 0.76 -0.75 4.39 5.13 1acxA1 THR 72 HB 0.02 -0.04 0.20 -0.04 4.32 4.45 1acxA1 THR 72 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.09 1acxA1 PRO 73 HA 0.00 0.17 0.32 -0.51 4.44 4.42 1acxA1 PRO 73 HB2 -0.03 0.04 -0.05 -0.04 2.28 2.21 1acxA1 PRO 73 HB3 -0.01 0.07 0.04 -0.04 2.02 2.09 1acxA1 PRO 73 HG2 0.00 -0.02 0.06 -0.04 2.03 2.03 1acxA1 PRO 73 HG3 0.01 0.05 0.04 -0.04 2.03 2.10 1acxA1 PRO 73 HD2 0.02 -0.02 0.27 -0.04 3.68 3.91 1acxA1 PRO 73 HD3 0.03 0.21 0.24 -0.04 3.65 4.09 1acxA1 SER 74 H 0.00 0.01 -0.28 -0.55 8.46 7.65 1acxA1 SER 74 HA -0.01 0.06 0.31 -0.75 4.49 4.10 1acxA1 SER 74 HB2 0.00 -0.02 0.09 -0.04 3.95 3.97 1acxA1 SER 74 HB3 0.00 -0.17 0.03 -0.04 3.93 3.75 1acxA1 GLY 75 H 0.01 0.06 -0.27 -0.55 8.43 7.68 1acxA1 GLY 75 HA2 0.01 0.11 0.17 -0.51 4.01 3.79 1acxA1 GLY 75 HA3 0.00 0.17 0.78 -0.51 4.01 4.45 1acxA1 THR 76 H 0.01 -0.09 -0.01 -0.55 8.28 7.64 1acxA1 THR 76 HA 0.01 0.19 0.65 -0.75 4.39 4.48 1acxA1 THR 76 HB 0.00 0.02 0.02 -0.04 4.32 4.33 1acxA1 THR 76 HG23 0.00 -0.04 0.05 -0.04 1.22 1.19 1acxA1 PRO 77 HA 0.02 0.12 0.41 -0.51 4.44 4.48 1acxA1 PRO 77 HB2 0.01 -0.02 -0.08 -0.04 2.28 2.15 1acxA1 PRO 77 HB3 0.01 0.07 0.10 -0.04 2.02 2.17 1acxA1 PRO 77 HG2 0.00 -0.00 0.03 -0.04 2.03 2.03 1acxA1 PRO 77 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 1acxA1 PRO 77 HD2 0.01 0.02 0.23 -0.04 3.68 3.90 1acxA1 PRO 77 HD3 0.01 0.32 0.32 -0.04 3.65 4.26 1acxA1 VAL 78 H 0.01 0.29 -0.28 -0.55 8.24 7.71 1acxA1 VAL 78 HA -0.00 0.22 0.82 -0.75 4.13 4.41 1acxA1 VAL 78 HB 0.00 0.05 -0.11 -0.04 2.12 2.02 1acxA1 VAL 78 HG13 0.01 -0.09 -0.13 -0.04 0.97 0.72 1acxA1 VAL 78 HG23 -0.02 0.01 -0.20 -0.04 0.95 0.70 1acxA1 GLY 79 H -0.03 0.12 0.25 -0.55 8.43 8.23 1acxA1 GLY 79 HA2 -0.03 0.07 0.33 -0.51 4.01 3.87 1acxA1 GLY 79 HA3 -0.04 0.18 0.55 -0.51 4.01 4.18 1acxA1 SER 80 H -0.06 0.14 0.17 -0.55 8.46 8.16 1acxA1 SER 80 HA -0.14 0.30 0.62 -0.75 4.49 4.50 1acxA1 SER 80 HB2 -0.10 0.01 -0.03 -0.04 3.95 3.79 1acxA1 SER 80 HB3 -0.06 -0.00 0.05 -0.04 3.93 3.88 1acxA1 VAL 81 H -0.37 0.52 0.34 -0.55 8.24 8.19 1acxA1 VAL 81 HA -0.20 0.10 0.87 -0.75 4.13 4.15 1acxA1 VAL 81 HB -0.99 0.04 0.01 -0.04 2.12 1.13 1acxA1 VAL 81 HG13 -0.21 0.00 -0.30 -0.04 0.97 0.42 1acxA1 VAL 81 HG23 -0.21 0.03 -0.21 -0.04 0.95 0.53 1acxA1 ASP 82 H -0.13 0.18 0.11 -0.55 8.40 8.01 1acxA1 ASP 82 HA -0.15 0.28 0.98 -0.75 4.63 4.99 1acxA1 ASP 82 HB2 -0.09 0.04 0.08 -0.04 2.71 2.70 1acxA1 ASP 82 HB3 -0.08 -0.08 0.25 -0.04 2.70 2.75 1acxA1 CYS 83 H -0.28 1.00 0.40 -0.55 8.50 9.06 1acxA1 CYS 83 HA -0.15 0.13 0.37 -0.75 4.58 4.17 1acxA1 CYS 83 HB2 -1.45 -0.01 0.24 -0.04 2.97 1.70 1acxA1 CYS 83 HB3 -0.66 0.05 0.17 -0.04 2.97 2.49 1acxA1 ALA 84 H -0.15 -0.15 -1.02 -0.55 8.40 6.53 1acxA1 ALA 84 HA -0.00 0.11 0.53 -0.75 4.34 4.23 1acxA1 ALA 84 HB3 -0.03 -0.02 0.03 -0.04 1.41 1.34 1acxA1 THR 85 H -0.07 0.52 0.09 -0.55 8.28 8.28 1acxA1 THR 85 HA -0.01 0.16 0.82 -0.75 4.39 4.60 1acxA1 THR 85 HB -0.03 -0.02 -0.07 -0.04 4.32 4.16 1acxA1 THR 85 HG23 -0.05 -0.02 0.11 -0.04 1.22 1.22 1acxA1 ASP 86 H -0.06 0.54 0.27 -0.55 8.40 8.61 1acxA1 ASP 86 HA -0.03 0.06 0.51 -0.75 4.63 4.42 1acxA1 ASP 86 HB2 -0.07 -0.02 -0.24 -0.04 2.71 2.33 1acxA1 ASP 86 HB3 -0.04 0.06 -0.15 -0.04 2.70 2.53 1acxA1 ALA 87 H -0.01 0.12 0.09 -0.55 8.40 8.05 1acxA1 ALA 87 HA 0.02 0.11 0.46 -0.75 4.34 4.18 1acxA1 ALA 87 HB3 -0.01 -0.01 0.15 -0.04 1.41 1.50 1acxA1 CYS 88 H 0.05 0.33 0.23 -0.55 8.50 8.56 1acxA1 CYS 88 HA 0.08 0.25 0.61 -0.75 4.58 4.77 1acxA1 CYS 88 HB2 0.13 0.08 0.13 -0.04 2.97 3.28 1acxA1 CYS 88 HB3 0.19 0.02 0.04 -0.04 2.97 3.19 1acxA1 ASN 89 H 0.08 0.30 0.34 -0.55 8.53 8.70 1acxA1 ASN 89 HA 0.04 0.27 0.63 -0.75 4.76 4.94 1acxA1 ASN 89 HB2 -0.02 -0.01 -0.21 -0.04 2.88 2.60 1acxA1 ASN 89 HB3 -0.05 0.08 -0.42 -0.04 2.79 2.36 1acxA1 ASN 89 HD21 -0.21 -0.12 -0.21 -0.04 7.03 6.45 1acxA1 ASN 89 HD22 -0.12 0.15 -0.26 -0.04 7.74 7.47 1acxA1 LEU 90 H 0.05 0.34 0.28 -0.55 8.37 8.49 1acxA1 LEU 90 HA 0.03 0.21 0.77 -0.75 4.35 4.61 1acxA1 LEU 90 HB2 -0.05 0.04 -0.13 -0.04 1.64 1.45 1acxA1 LEU 90 HB3 0.03 0.01 0.03 -0.04 1.64 1.67 1acxA1 LEU 90 HG -0.26 -0.09 -0.17 -0.04 1.64 1.07 1acxA1 LEU 90 HD13 -0.21 0.03 -0.13 -0.04 0.93 0.58 1acxA1 LEU 90 HD23 -0.51 0.01 -0.16 -0.04 0.89 0.19 1acxA1 GLY 91 H 0.13 0.39 0.19 -0.55 8.43 8.59 1acxA1 GLY 91 HA2 0.33 0.26 0.85 -0.51 4.01 4.94 1acxA1 GLY 91 HA3 0.23 -0.06 0.21 -0.51 4.01 3.88 1acxA1 ALA 92 H 0.04 0.42 0.16 -0.55 8.40 8.47 1acxA1 ALA 92 HA 0.08 0.37 0.76 -0.75 4.34 4.79 1acxA1 ALA 92 HB3 -0.24 -0.07 -0.07 -0.04 1.41 0.99 1acxA1 GLY 93 H 0.13 0.09 0.43 -0.55 8.43 8.53 1acxA1 GLY 93 HA2 0.36 -0.09 0.32 -0.51 4.01 4.10 1acxA1 GLY 93 HA3 0.13 0.31 0.79 -0.51 4.01 4.72 1acxA1 ASN 94 H 0.15 0.51 0.22 -0.55 8.53 8.86 1acxA1 ASN 94 HA 0.13 0.20 0.70 -0.75 4.76 5.04 1acxA1 ASN 94 HB2 -0.08 -0.18 0.29 -0.04 2.88 2.88 1acxA1 ASN 94 HB3 -0.23 0.29 0.11 -0.04 2.79 2.92 1acxA1 ASN 94 HD21 -0.48 0.01 0.03 -0.04 7.03 6.55 1acxA1 ASN 94 HD22 -0.83 0.30 0.10 -0.04 7.74 7.28 1acxA1 SER 95 H -0.02 0.18 0.17 -0.55 8.46 8.24 1acxA1 SER 95 HA 0.01 0.18 0.57 -0.75 4.49 4.50 1acxA1 SER 95 HB2 -0.01 0.03 0.04 -0.04 3.95 3.97 1acxA1 SER 95 HB3 -0.00 0.03 0.08 -0.04 3.93 4.00 1acxA1 GLY 96 H -0.02 -0.05 -0.14 -0.55 8.43 7.68 1acxA1 GLY 96 HA2 0.01 0.15 0.62 -0.51 4.01 4.28 1acxA1 GLY 96 HA3 0.01 0.02 0.29 -0.51 4.01 3.81 1acxA1 LEU 97 H 0.10 0.06 0.01 -0.55 8.37 7.99 1acxA1 LEU 97 HA 0.04 0.16 0.63 -0.75 4.35 4.43 1acxA1 LEU 97 HB2 0.04 -0.06 0.02 -0.04 1.64 1.60 1acxA1 LEU 97 HB3 0.05 0.14 -0.04 -0.04 1.64 1.75 1acxA1 LEU 97 HG 0.13 0.03 -0.15 -0.04 1.64 1.61 1acxA1 LEU 97 HD13 0.47 -0.04 0.02 -0.04 0.93 1.33 1acxA1 LEU 97 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 1acxA1 ASN 98 H 0.03 0.15 0.14 -0.55 8.53 8.30 1acxA1 ASN 98 HA 0.05 0.12 0.50 -0.75 4.76 4.68 1acxA1 ASN 98 HB2 0.02 0.06 0.08 -0.04 2.88 3.00 1acxA1 ASN 98 HB3 -0.00 -0.03 0.18 -0.04 2.79 2.90 1acxA1 ASN 98 HD21 0.03 -0.02 -0.19 -0.04 7.03 6.81 1acxA1 ASN 98 HD22 0.04 0.10 0.04 -0.04 7.74 7.88 1acxA1 LEU 99 H -0.00 -0.00 0.02 -0.55 8.37 7.84 1acxA1 LEU 99 HA -0.04 -0.05 0.27 -0.75 4.35 3.78 1acxA1 LEU 99 HB2 -0.07 0.40 -0.02 -0.04 1.64 1.92 1acxA1 LEU 99 HB3 -0.17 0.11 0.24 -0.04 1.64 1.78 1acxA1 LEU 99 HG -0.24 -0.12 -0.12 -0.04 1.64 1.12 1acxA1 LEU 99 HD13 -0.49 -0.06 -0.24 -0.04 0.93 0.11 1acxA1 LEU 99 HD23 -0.15 -0.02 -0.07 -0.04 0.89 0.61 1acxA1 GLY 100 H -0.04 -0.16 -0.42 -0.55 8.43 7.26 1acxA1 GLY 100 HA2 -0.24 -0.09 0.30 -0.51 4.01 3.47 1acxA1 GLY 100 HA3 -0.06 0.11 0.40 -0.51 4.01 3.95 1acxA1 HIS 101 H -0.39 0.03 0.11 -0.55 8.41 7.61 1acxA1 HIS 101 HA 0.28 0.42 0.93 -0.75 4.63 5.50 1acxA1 HIS 101 HB2 0.08 -0.17 -0.12 -0.04 3.26 3.02 1acxA1 HIS 101 HB3 0.12 -0.05 -0.20 -0.04 3.20 3.02 1acxA1 HIS 101 HD2 0.04 0.02 -0.23 -0.04 6.97 6.75 1acxA1 HIS 101 HE1 0.04 -0.00 -0.08 -0.04 7.75 7.67 1acxA1 VAL 102 H 0.16 0.10 0.15 -0.55 8.24 8.10 1acxA1 VAL 102 HA 0.05 0.01 0.64 -0.75 4.13 4.07 1acxA1 VAL 102 HB -0.12 0.17 0.04 -0.04 2.12 2.16 1acxA1 VAL 102 HG13 -0.35 -0.01 -0.13 -0.04 0.97 0.43 1acxA1 VAL 102 HG23 -0.11 0.03 -0.08 -0.04 0.95 0.75 1acxA1 ALA 103 H 0.01 0.04 0.10 -0.55 8.40 8.01 1acxA1 ALA 103 HA 0.02 0.33 0.85 -0.75 4.34 4.79 1acxA1 ALA 103 HB3 0.02 -0.03 0.17 -0.04 1.41 1.53 1acxA1 LEU 104 H 0.03 0.00 0.08 -0.55 8.37 7.93 1acxA1 LEU 104 HA -0.01 -0.25 0.36 -0.75 4.35 3.70 1acxA1 LEU 104 HB2 -0.06 2.09 0.50 -0.04 1.64 4.13 1acxA1 LEU 104 HB3 -0.05 -0.24 0.31 -0.04 1.64 1.62 1acxA1 LEU 104 HG -0.06 -0.24 0.19 -0.04 1.64 1.48 1acxA1 LEU 104 HD13 0.03 0.42 -0.30 -0.04 0.93 1.04 1acxA1 LEU 104 HD23 -0.09 -0.01 0.01 -0.04 0.89 0.76 1acxA1 THR 105 H 0.01 -0.07 0.16 -0.55 8.28 7.83 1acxA1 THR 105 HA 0.09 0.07 0.36 -0.75 4.39 4.15 1acxA1 THR 105 HB 0.02 -0.02 0.18 -0.04 4.32 4.45 1acxA1 THR 105 HG23 0.04 -0.00 0.15 -0.04 1.22 1.37 1acxA1 PHE 106 H 0.13 0.09 0.12 -0.55 8.34 8.12 1acxA1 PHE 106 HA 0.01 0.10 0.42 -0.75 4.62 4.40 1acxA1 PHE 106 HB2 0.02 0.11 -0.26 -0.04 3.15 2.98 1acxA1 PHE 106 HB3 0.02 -0.11 -0.01 -0.04 3.06 2.92 1acxA1 PHE 106 HD2 0.03 0.00 0.00 -0.04 7.28 7.28 1acxA1 PHE 106 HE2 0.05 -0.03 -0.08 -0.04 7.38 7.28 1acxA1 PHE 106 HZ 0.07 -0.08 -0.42 -0.04 7.32 6.86 1acxA1 GLY 107 H 0.49 0.11 0.08 -0.55 8.43 8.56