============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 2 1.000 18.280 32.276 29.704 -99.200 -91.000 PHE 4 1.000 12.428 25.155 23.914 -99.200 -91.000 HIS 7 0.900 6.760 29.225 22.344 -99.200 -91.000 PHE 15 1.000 18.149 22.842 35.130 -99.200 -91.000 PHE 22 1.000 17.952 27.942 26.550 -99.200 -91.000 HIS 34 0.900 10.297 15.725 29.572 -99.200 -91.000 PHE 46 1.000 23.245 17.215 16.743 -99.200 -91.000 HIS 47 0.900 21.461 19.908 9.071 -99.200 -91.000 PHE 58 1.000 24.354 16.142 22.469 -99.200 -91.000 HIS 71 0.900 16.047 17.840 43.511 -99.200 -91.000 PHE 72 1.000 13.323 15.916 39.698 -99.200 -91.000 HIS 73 0.900 15.426 10.595 45.707 -99.200 -91.000 PHE 79 1.000 21.217 11.844 28.886 -99.200 -91.000 HIS 93 0.900 16.746 26.349 20.111 -99.200 -91.000 HIS 95 0.900 13.877 20.599 21.987 -99.200 -91.000 HIS 97 0.900 12.659 16.529 24.573 -99.200 -91.000 TRP 107 1.040 -0.300 23.613 33.001 -99.200 -91.000 TRP6 107 1.020 -0.956 24.693 35.002 -99.200 -91.000 TYR 123 0.840 21.040 18.943 43.493 -99.200 -91.000 PHE 124 1.000 23.293 22.307 37.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fhiA1 SER 2 HA -0.08 -0.07 0.10 -0.75 4.49 3.69 1fhiA1 SER 2 HB2 -0.33 -0.13 0.11 -0.04 3.95 3.56 1fhiA1 SER 2 HB3 -0.16 -0.02 0.06 -0.04 3.93 3.76 1fhiA1 PHE 3 H -0.41 -0.01 0.04 -0.55 8.34 7.41 1fhiA1 PHE 3 HA -0.40 -0.07 0.41 -0.75 4.62 3.81 1fhiA1 PHE 3 HB2 -0.13 0.76 0.35 -0.04 3.15 4.09 1fhiA1 PHE 3 HB3 -0.35 -0.04 -0.01 -0.04 3.06 2.62 1fhiA1 PHE 3 HD2 -0.62 0.10 -0.19 -0.04 7.28 6.53 1fhiA1 PHE 3 HE2 -0.09 -0.03 -0.01 -0.04 7.38 7.21 1fhiA1 PHE 3 HZ -0.06 -0.01 -0.04 -0.04 7.32 7.17 1fhiA1 ARG 4 H -0.17 0.10 0.13 -0.55 8.46 7.97 1fhiA1 ARG 4 HA 0.10 0.12 0.53 -0.75 4.34 4.33 1fhiA1 ARG 4 HB2 0.03 0.03 0.12 -0.04 1.90 2.04 1fhiA1 ARG 4 HB3 0.15 0.02 -0.05 -0.04 1.80 1.87 1fhiA1 ARG 4 HG2 0.04 0.05 -0.11 -0.04 1.67 1.61 1fhiA1 ARG 4 HG3 -0.02 -0.08 -0.07 -0.04 1.67 1.46 1fhiA1 ARG 4 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1fhiA1 ARG 4 HD3 0.04 0.03 -0.01 -0.04 3.22 3.23 1fhiA1 PHE 5 H 0.26 0.41 -0.08 -0.55 8.34 8.37 1fhiA1 PHE 5 HA 0.24 0.06 0.39 -0.75 4.62 4.55 1fhiA1 PHE 5 HB2 0.20 0.10 -0.25 -0.04 3.15 3.15 1fhiA1 PHE 5 HB3 0.12 0.05 0.01 -0.04 3.06 3.20 1fhiA1 PHE 5 HD2 -0.13 0.06 -0.05 -0.04 7.28 7.12 1fhiA1 PHE 5 HE2 -0.36 -0.00 -0.12 -0.04 7.38 6.86 1fhiA1 PHE 5 HZ -0.88 -0.02 -0.12 -0.04 7.32 6.26 1fhiA1 GLY 6 H 0.31 0.17 -0.03 -0.55 8.43 8.33 1fhiA1 GLY 6 HA2 -0.04 0.09 0.20 -0.51 4.01 3.74 1fhiA1 GLY 6 HA3 -0.15 -0.01 0.53 -0.51 4.01 3.87 1fhiA1 GLN 7 H -0.23 0.09 0.19 -0.55 8.47 7.98 1fhiA1 GLN 7 HA -0.10 0.08 0.38 -0.75 4.36 3.96 1fhiA1 GLN 7 HB2 -0.26 0.02 0.05 -0.04 2.15 1.92 1fhiA1 GLN 7 HB3 -0.16 -0.01 0.13 -0.04 2.02 1.93 1fhiA1 GLN 7 HG2 -0.33 -0.09 0.20 -0.04 2.40 2.14 1fhiA1 GLN 7 HG3 -1.05 0.05 0.04 -0.04 2.39 1.39 1fhiA1 GLN 7 HE21 -0.08 -0.00 0.02 -0.04 6.97 6.87 1fhiA1 GLN 7 HE22 -0.16 0.01 0.02 -0.04 7.69 7.52 1fhiA1 HIS 8 H 0.02 0.25 -0.36 -0.55 8.41 7.77 1fhiA1 HIS 8 HA 0.04 0.22 1.11 -0.75 4.63 5.25 1fhiA1 HIS 8 HB2 0.07 0.19 -0.06 -0.04 3.26 3.42 1fhiA1 HIS 8 HB3 0.04 -0.03 0.02 -0.04 3.20 3.19 1fhiA1 HIS 8 HD2 0.04 0.01 -0.05 -0.04 6.97 6.92 1fhiA1 HIS 8 HE1 -0.03 -0.03 0.03 -0.04 7.75 7.69 1fhiA1 LEU 9 H 0.15 0.06 0.11 -0.55 8.37 8.14 1fhiA1 LEU 9 HA 0.14 0.18 0.71 -0.75 4.35 4.63 1fhiA1 LEU 9 HB2 0.07 -0.09 -0.05 -0.04 1.64 1.53 1fhiA1 LEU 9 HB3 0.06 0.25 -0.12 -0.04 1.64 1.80 1fhiA1 LEU 9 HG 0.06 -0.05 -0.16 -0.04 1.64 1.44 1fhiA1 LEU 9 HD13 0.05 -0.02 0.01 -0.04 0.93 0.92 1fhiA1 LEU 9 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 1fhiA1 ILE 10 H 0.13 0.98 0.30 -0.55 8.25 9.11 1fhiA1 ILE 10 HA 0.04 0.03 0.82 -0.75 4.18 4.31 1fhiA1 ILE 10 HB 0.10 0.03 -0.04 -0.04 1.89 1.94 1fhiA1 ILE 10 HG12 0.26 0.06 -0.34 -0.04 1.49 1.43 1fhiA1 ILE 10 HG13 -0.07 -0.05 -0.17 -0.04 1.21 0.88 1fhiA1 ILE 10 HG23 -0.09 0.01 -0.14 -0.04 0.93 0.67 1fhiA1 ILE 10 HD13 0.16 0.01 -0.52 -0.04 0.88 0.49 1fhiA1 LYS 11 H 0.00 0.03 0.10 -0.55 8.42 8.00 1fhiA1 LYS 11 HA 0.07 0.32 0.57 -0.75 4.32 4.51 1fhiA1 LYS 11 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.93 1fhiA1 LYS 11 HB3 0.00 -0.19 -0.01 -0.04 1.79 1.56 1fhiA1 LYS 11 HG2 0.03 0.02 0.07 -0.04 1.46 1.53 1fhiA1 LYS 11 HG3 0.03 0.09 -0.01 -0.04 1.46 1.53 1fhiA1 LYS 11 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1fhiA1 LYS 11 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 1fhiA1 LYS 11 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 1fhiA1 LYS 11 HE3 0.02 0.04 0.01 -0.04 2.99 3.01 1fhiA1 PRO 12 HA -0.13 0.11 0.41 -0.51 4.44 4.32 1fhiA1 PRO 12 HB2 0.06 0.01 -0.01 -0.04 2.28 2.30 1fhiA1 PRO 12 HB3 0.19 0.05 0.08 -0.04 2.02 2.30 1fhiA1 PRO 12 HG2 0.08 -0.01 0.10 -0.04 2.03 2.15 1fhiA1 PRO 12 HG3 0.19 0.13 0.09 -0.04 2.03 2.40 1fhiA1 PRO 12 HD2 0.06 -0.03 0.24 -0.04 3.68 3.91 1fhiA1 PRO 12 HD3 0.12 0.43 0.28 -0.04 3.65 4.44 1fhiA1 SER 13 H 0.01 0.08 -0.21 -0.55 8.46 7.79 1fhiA1 SER 13 HA -0.00 0.10 0.32 -0.75 4.49 4.14 1fhiA1 SER 13 HB2 -0.02 -0.02 -0.11 -0.04 3.95 3.77 1fhiA1 SER 13 HB3 -0.01 0.01 0.05 -0.04 3.93 3.94 1fhiA1 VAL 14 H -0.07 0.39 -0.69 -0.55 8.24 7.33 1fhiA1 VAL 14 HA -0.04 0.16 0.70 -0.75 4.13 4.19 1fhiA1 VAL 14 HB -0.10 0.13 0.02 -0.04 2.12 2.13 1fhiA1 VAL 14 HG13 -0.11 -0.04 0.05 -0.04 0.97 0.83 1fhiA1 VAL 14 HG23 -0.06 -0.04 -0.13 -0.04 0.95 0.68 1fhiA1 VAL 15 H -0.18 0.33 -0.06 -0.55 8.24 7.78 1fhiA1 VAL 15 HA -0.32 0.11 0.82 -0.75 4.13 3.98 1fhiA1 VAL 15 HB -0.52 0.01 0.20 -0.04 2.12 1.78 1fhiA1 VAL 15 HG13 -0.62 -0.04 -0.00 -0.04 0.97 0.27 1fhiA1 VAL 15 HG23 -1.07 0.04 -0.13 -0.04 0.95 -0.25 1fhiA1 PHE 16 H -0.42 0.27 0.23 -0.55 8.34 7.87 1fhiA1 PHE 16 HA -0.04 0.26 0.91 -0.75 4.62 5.00 1fhiA1 PHE 16 HB2 0.06 0.03 0.12 -0.04 3.15 3.32 1fhiA1 PHE 16 HB3 -0.03 -0.02 -0.01 -0.04 3.06 2.96 1fhiA1 PHE 16 HD2 -0.01 0.01 -0.35 -0.04 7.28 6.89 1fhiA1 PHE 16 HE2 -0.03 -0.01 -0.18 -0.04 7.38 7.12 1fhiA1 PHE 16 HZ -0.03 0.02 -0.11 -0.04 7.32 7.16 1fhiA1 LEU 17 H -0.42 0.33 0.14 -0.55 8.37 7.87 1fhiA1 LEU 17 HA -0.15 0.17 0.51 -0.75 4.35 4.12 1fhiA1 LEU 17 HB2 -0.56 0.15 -0.16 -0.04 1.64 1.03 1fhiA1 LEU 17 HB3 -0.59 -0.11 -0.04 -0.04 1.64 0.86 1fhiA1 LEU 17 HG -0.30 -0.13 -0.24 -0.04 1.64 0.93 1fhiA1 LEU 17 HD13 -0.26 -0.11 0.04 -0.04 0.93 0.56 1fhiA1 LEU 17 HD23 -0.87 0.01 -0.09 -0.04 0.89 -0.10 1fhiA1 LYS 18 H -0.09 0.30 0.07 -0.55 8.42 8.15 1fhiA1 LYS 18 HA 0.06 0.05 0.75 -0.75 4.32 4.42 1fhiA1 LYS 18 HB2 0.15 0.08 -0.11 -0.04 1.87 1.95 1fhiA1 LYS 18 HB3 0.10 -0.03 0.04 -0.04 1.79 1.87 1fhiA1 LYS 18 HG2 0.11 0.16 -0.14 -0.04 1.46 1.54 1fhiA1 LYS 18 HG3 0.32 0.02 0.13 -0.04 1.46 1.89 1fhiA1 LYS 18 HD2 0.12 -0.03 -0.02 -0.04 1.69 1.73 1fhiA1 LYS 18 HD3 0.36 -0.01 -0.04 -0.04 1.68 1.95 1fhiA1 LYS 18 HE2 0.04 -0.02 -0.08 -0.04 2.99 2.88 1fhiA1 LYS 18 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.90 1fhiA1 THR 19 H 0.04 0.67 0.14 -0.55 8.28 8.58 1fhiA1 THR 19 HA 0.00 0.26 0.86 -0.75 4.39 4.76 1fhiA1 THR 19 HB 0.01 -0.36 0.10 -0.04 4.32 4.03 1fhiA1 THR 19 HG23 0.00 -0.15 0.15 -0.04 1.22 1.18 1fhiA1 GLU 20 H 0.02 0.11 0.18 -0.55 8.60 8.36 1fhiA1 GLU 20 HA 0.01 0.19 0.50 -0.75 4.29 4.24 1fhiA1 GLU 20 HB2 0.01 0.05 0.10 -0.04 2.09 2.22 1fhiA1 GLU 20 HB3 0.01 0.04 0.15 -0.04 1.99 2.15 1fhiA1 GLU 20 HG2 0.02 -0.14 0.11 -0.04 2.34 2.28 1fhiA1 GLU 20 HG3 0.02 0.01 -0.23 -0.04 2.34 2.10 1fhiA1 LEU 21 H 0.03 -0.10 -0.06 -0.55 8.37 7.69 1fhiA1 LEU 21 HA 0.04 0.30 0.98 -0.75 4.35 4.92 1fhiA1 LEU 21 HB2 0.04 -0.07 -0.00 -0.04 1.64 1.56 1fhiA1 LEU 21 HB3 0.05 -0.05 0.13 -0.04 1.64 1.73 1fhiA1 LEU 21 HG 0.03 0.03 -0.54 -0.04 1.64 1.11 1fhiA1 LEU 21 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.78 1fhiA1 LEU 21 HD23 0.03 0.02 0.07 -0.04 0.89 0.97 1fhiA1 SER 22 H 0.05 -0.07 -0.06 -0.55 8.46 7.83 1fhiA1 SER 22 HA 0.13 0.26 0.97 -0.75 4.49 5.10 1fhiA1 SER 22 HB2 -0.06 0.05 -0.17 -0.04 3.95 3.73 1fhiA1 SER 22 HB3 -0.05 0.14 -0.05 -0.04 3.93 3.92 1fhiA1 PHE 23 H -0.04 0.55 0.22 -0.55 8.34 8.52 1fhiA1 PHE 23 HA -0.15 0.03 0.50 -0.75 4.62 4.24 1fhiA1 PHE 23 HB2 -0.07 0.13 0.21 -0.04 3.15 3.39 1fhiA1 PHE 23 HB3 0.14 -0.01 -0.13 -0.04 3.06 3.03 1fhiA1 PHE 23 HD2 -0.22 -0.02 -0.22 -0.04 7.28 6.77 1fhiA1 PHE 23 HE2 -0.17 0.12 -0.17 -0.04 7.38 7.12 1fhiA1 PHE 23 HZ -0.07 0.10 -0.00 -0.04 7.32 7.31 1fhiA1 ALA 24 H -0.41 0.60 0.27 -0.55 8.40 8.31 1fhiA1 ALA 24 HA -0.72 0.24 1.06 -0.75 4.34 4.16 1fhiA1 ALA 24 HB3 -0.82 -0.01 0.03 -0.04 1.41 0.56 1fhiA1 LEU 25 H -0.60 0.48 0.30 -0.55 8.37 8.01 1fhiA1 LEU 25 HA -0.38 0.14 0.86 -0.75 4.35 4.22 1fhiA1 LEU 25 HB2 -0.26 0.06 -0.00 -0.04 1.64 1.39 1fhiA1 LEU 25 HB3 -0.36 -0.00 -0.34 -0.04 1.64 0.89 1fhiA1 LEU 25 HG -0.52 -0.09 -0.29 -0.04 1.64 0.69 1fhiA1 LEU 25 HD13 -0.35 0.05 -0.10 -0.04 0.93 0.49 1fhiA1 LEU 25 HD23 -0.79 -0.01 -0.22 -0.04 0.89 -0.18 1fhiA1 VAL 26 H -0.11 0.33 0.22 -0.55 8.24 8.13 1fhiA1 VAL 26 HA -0.06 0.19 1.03 -0.75 4.13 4.53 1fhiA1 VAL 26 HB -0.04 0.05 0.14 -0.04 2.12 2.22 1fhiA1 VAL 26 HG13 0.09 0.04 -0.04 -0.04 0.97 1.02 1fhiA1 VAL 26 HG23 -0.08 -0.00 -0.13 -0.04 0.95 0.69 1fhiA1 ASN 27 H -0.15 0.32 0.20 -0.55 8.53 8.36 1fhiA1 ASN 27 HA -0.19 0.05 0.52 -0.75 4.76 4.38 1fhiA1 ASN 27 HB2 -0.28 0.21 0.03 -0.04 2.88 2.81 1fhiA1 ASN 27 HB3 -0.15 -0.03 -0.36 -0.04 2.79 2.22 1fhiA1 ASN 27 HD21 -0.14 0.02 -0.07 -0.04 7.03 6.80 1fhiA1 ASN 27 HD22 -0.15 -0.07 0.06 -0.04 7.74 7.53 1fhiA1 ARG 28 H -0.10 0.10 0.12 -0.55 8.46 8.03 1fhiA1 ARG 28 HA -0.20 0.16 0.57 -0.75 4.34 4.12 1fhiA1 ARG 28 HB2 -0.13 0.01 0.09 -0.04 1.90 1.83 1fhiA1 ARG 28 HB3 -0.04 -0.05 0.12 -0.04 1.80 1.79 1fhiA1 ARG 28 HG2 0.09 -0.03 -0.03 -0.04 1.67 1.66 1fhiA1 ARG 28 HG3 -0.09 0.02 -0.30 -0.04 1.67 1.26 1fhiA1 ARG 28 HD2 -1.49 -0.19 0.13 -0.04 3.22 1.63 1fhiA1 ARG 28 HD3 -0.55 0.20 0.20 -0.04 3.22 3.03 1fhiA1 LYS 29 H -0.03 -0.04 -0.19 -0.55 8.42 7.60 1fhiA1 LYS 29 HA 0.05 0.35 0.56 -0.75 4.32 4.52 1fhiA1 LYS 29 HB2 0.08 -0.09 0.06 -0.04 1.87 1.88 1fhiA1 LYS 29 HB3 0.10 0.05 0.00 -0.04 1.79 1.90 1fhiA1 LYS 29 HG2 0.21 0.12 -0.24 -0.04 1.46 1.51 1fhiA1 LYS 29 HG3 0.18 -0.07 -0.13 -0.04 1.46 1.40 1fhiA1 LYS 29 HD2 0.12 -0.01 -0.04 -0.04 1.69 1.72 1fhiA1 LYS 29 HD3 0.18 0.07 -0.05 -0.04 1.68 1.83 1fhiA1 LYS 29 HE2 0.29 -0.02 -0.00 -0.04 2.99 3.22 1fhiA1 LYS 29 HE3 0.21 -0.04 -0.03 -0.04 2.99 3.09 1fhiA1 PRO 30 HA 0.27 -0.09 0.45 -0.51 4.44 4.56 1fhiA1 PRO 30 HB2 0.05 0.19 -0.11 -0.04 2.28 2.38 1fhiA1 PRO 30 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1fhiA1 PRO 30 HG2 0.02 0.05 -0.02 -0.04 2.03 2.04 1fhiA1 PRO 30 HG3 -0.02 0.01 -0.01 -0.04 2.03 1.98 1fhiA1 PRO 30 HD2 -0.00 0.48 -0.14 -0.04 3.68 3.98 1fhiA1 PRO 30 HD3 -0.06 0.18 -0.57 -0.04 3.65 3.16 1fhiA1 VAL 31 H 0.62 0.06 0.20 -0.55 8.24 8.56 1fhiA1 VAL 31 HA 0.03 0.04 0.38 -0.75 4.13 3.82 1fhiA1 VAL 31 HB -0.48 -0.08 0.15 -0.04 2.12 1.67 1fhiA1 VAL 31 HG13 -0.12 0.00 -0.11 -0.04 0.97 0.70 1fhiA1 VAL 31 HG23 0.02 -0.00 0.07 -0.04 0.95 1.00 1fhiA1 VAL 32 H -0.12 0.07 -0.05 -0.55 8.24 7.59 1fhiA1 VAL 32 HA -0.03 0.24 0.80 -0.75 4.13 4.39 1fhiA1 VAL 32 HB -0.06 0.09 0.11 -0.04 2.12 2.22 1fhiA1 VAL 32 HG13 -0.09 -0.03 -0.19 -0.04 0.97 0.63 1fhiA1 VAL 32 HG23 -0.16 0.02 -0.22 -0.04 0.95 0.55 1fhiA1 PRO 33 HA -0.08 0.01 0.53 -0.51 4.44 4.39 1fhiA1 PRO 33 HB2 0.21 0.08 0.04 -0.04 2.28 2.57 1fhiA1 PRO 33 HB3 0.17 0.01 0.10 -0.04 2.02 2.26 1fhiA1 PRO 33 HG2 0.08 0.05 0.08 -0.04 2.03 2.20 1fhiA1 PRO 33 HG3 0.05 0.04 0.06 -0.04 2.03 2.14 1fhiA1 PRO 33 HD2 -0.01 0.13 0.19 -0.04 3.68 3.95 1fhiA1 PRO 33 HD3 -0.00 0.14 0.22 -0.04 3.65 3.97 1fhiA1 GLY 34 H -0.51 0.15 0.22 -0.55 8.43 7.75 1fhiA1 GLY 34 HA2 -1.46 -0.00 0.30 -0.51 4.01 2.33 1fhiA1 GLY 34 HA3 -0.97 0.21 0.77 -0.51 4.01 3.51 1fhiA1 HIS 35 H -0.13 0.24 -0.00 -0.55 8.41 7.97 1fhiA1 HIS 35 HA -0.13 0.17 0.59 -0.75 4.63 4.51 1fhiA1 HIS 35 HB2 -0.10 0.21 0.21 -0.04 3.26 3.55 1fhiA1 HIS 35 HB3 -0.09 -0.09 0.24 -0.04 3.20 3.22 1fhiA1 HIS 35 HD2 0.01 0.16 -0.08 -0.04 6.97 7.02 1fhiA1 HIS 35 HE1 0.07 0.06 0.03 -0.04 7.75 7.86 1fhiA1 VAL 36 H 0.04 0.72 0.51 -0.55 8.24 8.95 1fhiA1 VAL 36 HA -0.13 0.02 0.80 -0.75 4.13 4.08 1fhiA1 VAL 36 HB 0.20 0.11 0.13 -0.04 2.12 2.53 1fhiA1 VAL 36 HG13 -0.04 0.07 -0.36 -0.04 0.97 0.61 1fhiA1 VAL 36 HG23 0.11 0.01 -0.07 -0.04 0.95 0.97 1fhiA1 LEU 37 H -0.29 0.40 0.24 -0.55 8.37 8.17 1fhiA1 LEU 37 HA -0.24 0.36 1.17 -0.75 4.35 4.89 1fhiA1 LEU 37 HB2 -0.63 -0.04 -0.10 -0.04 1.64 0.83 1fhiA1 LEU 37 HB3 -0.44 0.02 -0.00 -0.04 1.64 1.18 1fhiA1 LEU 37 HG -0.42 -0.04 -0.18 -0.04 1.64 0.96 1fhiA1 LEU 37 HD13 -0.67 -0.00 -0.15 -0.04 0.93 0.06 1fhiA1 LEU 37 HD23 -0.47 -0.00 -0.17 -0.04 0.89 0.21 1fhiA1 VAL 38 H -0.28 0.45 0.25 -0.55 8.24 8.11 1fhiA1 VAL 38 HA -0.49 0.24 0.90 -0.75 4.13 4.02 1fhiA1 VAL 38 HB -0.25 -0.12 0.16 -0.04 2.12 1.87 1fhiA1 VAL 38 HG13 -0.25 -0.02 -0.09 -0.04 0.97 0.57 1fhiA1 VAL 38 HG23 -0.16 0.03 -0.26 -0.04 0.95 0.52 1fhiA1 CYS 39 H -0.76 0.58 0.28 -0.55 8.50 8.05 1fhiA1 CYS 39 HA -0.14 0.10 1.06 -0.75 4.58 4.85 1fhiA1 CYS 39 HB2 -0.37 0.19 -0.02 -0.04 2.97 2.74 1fhiA1 CYS 39 HB3 -0.20 0.21 0.20 -0.04 2.97 3.15 1fhiA1 PRO 40 HA 0.11 -0.03 0.58 -0.51 4.44 4.59 1fhiA1 PRO 40 HB2 0.20 -0.02 0.13 -0.04 2.28 2.56 1fhiA1 PRO 40 HB3 0.14 -0.03 0.19 -0.04 2.02 2.28 1fhiA1 PRO 40 HG2 0.59 0.23 0.18 -0.04 2.03 2.99 1fhiA1 PRO 40 HG3 0.23 -0.10 0.11 -0.04 2.03 2.23 1fhiA1 PRO 40 HD2 0.20 0.77 0.29 -0.04 3.68 4.91 1fhiA1 PRO 40 HD3 0.08 -0.05 0.00 -0.04 3.65 3.64 1fhiA1 LEU 41 H 0.17 0.62 0.40 -0.55 8.37 9.02 1fhiA1 LEU 41 HA 0.21 0.08 0.36 -0.75 4.35 4.26 1fhiA1 LEU 41 HB2 0.09 -0.02 0.12 -0.04 1.64 1.78 1fhiA1 LEU 41 HB3 0.03 -0.02 -0.07 -0.04 1.64 1.54 1fhiA1 LEU 41 HG 0.15 -0.19 -0.86 -0.04 1.64 0.70 1fhiA1 LEU 41 HD13 0.02 0.05 -0.29 -0.04 0.93 0.68 1fhiA1 LEU 41 HD23 0.02 0.03 -0.15 -0.04 0.89 0.74 1fhiA1 ARG 42 H 0.12 -0.02 0.04 -0.55 8.46 8.05 1fhiA1 ARG 42 HA 0.05 0.11 0.42 -0.75 4.34 4.16 1fhiA1 ARG 42 HB2 0.06 -0.05 0.16 -0.04 1.90 2.02 1fhiA1 ARG 42 HB3 0.06 -0.08 0.02 -0.04 1.80 1.75 1fhiA1 ARG 42 HG2 0.01 -0.01 -0.07 -0.04 1.67 1.55 1fhiA1 ARG 42 HG3 0.01 0.07 0.06 -0.04 1.67 1.77 1fhiA1 ARG 42 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 1fhiA1 ARG 42 HD3 0.02 -0.00 0.05 -0.04 3.22 3.24 1fhiA1 PRO 43 HA -0.80 0.24 0.61 -0.51 4.44 3.98 1fhiA1 PRO 43 HB2 -0.12 -0.00 0.19 -0.04 2.28 2.31 1fhiA1 PRO 43 HB3 0.02 0.04 0.04 -0.04 2.02 2.08 1fhiA1 PRO 43 HG2 -0.04 -0.01 0.06 -0.04 2.03 2.01 1fhiA1 PRO 43 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1fhiA1 PRO 43 HD2 -0.02 0.04 0.08 -0.04 3.68 3.73 1fhiA1 PRO 43 HD3 0.02 0.14 0.23 -0.04 3.65 3.99 1fhiA1 VAL 44 H -0.12 0.26 -0.30 -0.55 8.24 7.53 1fhiA1 VAL 44 HA -0.08 0.08 0.52 -0.75 4.13 3.90 1fhiA1 VAL 44 HB -0.02 -0.00 0.00 -0.04 2.12 2.06 1fhiA1 VAL 44 HG13 0.01 0.03 -0.14 -0.04 0.97 0.84 1fhiA1 VAL 44 HG23 0.02 -0.04 -0.23 -0.04 0.95 0.66 1fhiA1 GLU 45 H -0.06 0.07 0.14 -0.55 8.60 8.20 1fhiA1 GLU 45 HA -0.05 0.33 0.50 -0.75 4.29 4.31 1fhiA1 GLU 45 HB2 -0.04 0.16 0.06 -0.04 2.09 2.23 1fhiA1 GLU 45 HB3 -0.03 -0.07 0.09 -0.04 1.99 1.93 1fhiA1 GLU 45 HG2 -0.01 -0.05 -0.32 -0.04 2.34 1.92 1fhiA1 GLU 45 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.25 1fhiA1 ARG 46 H -0.08 0.11 -0.03 -0.55 8.46 7.91 1fhiA1 ARG 46 HA -0.02 0.22 0.88 -0.75 4.34 4.65 1fhiA1 ARG 46 HB2 -0.38 0.00 -0.04 -0.04 1.90 1.44 1fhiA1 ARG 46 HB3 -0.21 -0.03 -0.01 -0.04 1.80 1.51 1fhiA1 ARG 46 HG2 -0.02 0.17 -0.59 -0.04 1.67 1.19 1fhiA1 ARG 46 HG3 -0.02 0.02 -0.15 -0.04 1.67 1.48 1fhiA1 ARG 46 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 1fhiA1 ARG 46 HD3 0.08 0.03 -0.05 -0.04 3.22 3.25 1fhiA1 PHE 47 H 0.12 0.18 0.09 -0.55 8.34 8.17 1fhiA1 PHE 47 HA -0.00 0.08 0.34 -0.75 4.62 4.28 1fhiA1 PHE 47 HB2 0.02 0.02 0.14 -0.04 3.15 3.29 1fhiA1 PHE 47 HB3 0.02 -0.05 0.13 -0.04 3.06 3.12 1fhiA1 PHE 47 HD2 0.07 -0.02 0.04 -0.04 7.28 7.32 1fhiA1 PHE 47 HE2 0.11 0.02 -0.02 -0.04 7.38 7.45 1fhiA1 PHE 47 HZ 0.04 0.03 -0.03 -0.04 7.32 7.32 1fhiA1 HIS 48 H -0.06 0.08 -0.08 -0.55 8.41 7.80 1fhiA1 HIS 48 HA -0.21 0.11 0.28 -0.75 4.63 4.05 1fhiA1 HIS 48 HB2 -0.06 0.05 0.10 -0.04 3.26 3.31 1fhiA1 HIS 48 HB3 -0.06 -0.02 0.08 -0.04 3.20 3.16 1fhiA1 HIS 48 HD2 0.03 0.00 -0.03 -0.04 6.97 6.92 1fhiA1 HIS 48 HE1 0.01 0.01 -0.10 -0.04 7.75 7.62 1fhiA1 ASP 49 H -0.15 0.32 -1.03 -0.55 8.40 7.00 1fhiA1 ASP 49 HA 0.06 0.12 0.72 -0.75 4.63 4.77 1fhiA1 ASP 49 HB2 -0.15 -0.05 0.04 -0.04 2.71 2.51 1fhiA1 ASP 49 HB3 -0.03 -0.03 -0.01 -0.04 2.70 2.59 1fhiA1 LEU 50 H 0.05 0.46 0.16 -0.55 8.37 8.49 1fhiA1 LEU 50 HA 0.05 -0.05 0.52 -0.75 4.35 4.11 1fhiA1 LEU 50 HB2 0.13 0.08 -0.13 -0.04 1.64 1.69 1fhiA1 LEU 50 HB3 0.11 -0.10 0.06 -0.04 1.64 1.67 1fhiA1 LEU 50 HG 0.17 0.11 0.21 -0.04 1.64 2.08 1fhiA1 LEU 50 HD13 0.43 -0.01 0.02 -0.04 0.93 1.33 1fhiA1 LEU 50 HD23 0.14 -0.03 0.01 -0.04 0.89 0.97 1fhiA1 ARG 51 H 0.04 0.01 0.17 -0.55 8.46 8.12 1fhiA1 ARG 51 HA 0.01 0.20 0.32 -0.75 4.34 4.12 1fhiA1 ARG 51 HB2 0.03 -0.36 0.12 -0.04 1.90 1.65 1fhiA1 ARG 51 HB3 0.02 0.08 0.22 -0.04 1.80 2.07 1fhiA1 ARG 51 HG2 0.02 0.15 0.13 -0.04 1.67 1.92 1fhiA1 ARG 51 HG3 0.03 -0.04 0.18 -0.04 1.67 1.80 1fhiA1 ARG 51 HD2 0.02 -0.00 0.09 -0.04 3.22 3.28 1fhiA1 ARG 51 HD3 0.01 0.07 0.07 -0.04 3.22 3.34 1fhiA1 PRO 52 HA 0.01 0.23 0.56 -0.51 4.44 4.72 1fhiA1 PRO 52 HB2 0.00 0.03 0.03 -0.04 2.28 2.30 1fhiA1 PRO 52 HB3 -0.01 0.09 0.08 -0.04 2.02 2.14 1fhiA1 PRO 52 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 1fhiA1 PRO 52 HG3 -0.00 0.10 0.07 -0.04 2.03 2.16 1fhiA1 PRO 52 HD2 0.01 -0.00 0.23 -0.04 3.68 3.88 1fhiA1 PRO 52 HD3 0.00 0.20 0.20 -0.04 3.65 4.02 1fhiA1 ASP 53 H 0.03 0.11 -0.15 -0.55 8.40 7.84 1fhiA1 ASP 53 HA 0.03 0.17 0.58 -0.75 4.63 4.66 1fhiA1 GLU 54 H 0.05 0.12 -0.08 -0.55 8.60 8.14 1fhiA1 GLU 54 HA 0.07 -0.00 0.32 -0.75 4.29 3.92 1fhiA1 GLU 54 HB2 0.09 0.09 -0.02 -0.04 2.09 2.21 1fhiA1 GLU 54 HB3 0.09 0.05 0.22 -0.04 1.99 2.31 1fhiA1 GLU 54 HG2 0.05 0.04 0.11 -0.04 2.34 2.50 1fhiA1 GLU 54 HG3 0.05 -0.10 0.13 -0.04 2.34 2.37 1fhiA1 VAL 55 H 0.09 0.04 -1.53 -0.55 8.24 6.29 1fhiA1 VAL 55 HA 0.30 0.16 0.77 -0.75 4.13 4.61 1fhiA1 VAL 55 HB 0.08 0.09 -0.05 -0.04 2.12 2.20 1fhiA1 VAL 55 HG13 0.23 -0.02 -0.07 -0.04 0.97 1.06 1fhiA1 VAL 55 HG23 0.08 0.12 -0.17 -0.04 0.95 0.94 1fhiA1 ALA 56 H 0.10 0.37 0.03 -0.55 8.40 8.35 1fhiA1 ALA 56 HA 0.12 0.15 0.60 -0.75 4.34 4.46 1fhiA1 ALA 56 HB3 0.06 0.03 0.16 -0.04 1.41 1.61 1fhiA1 ASP 57 H 0.07 0.44 0.07 -0.55 8.40 8.44 1fhiA1 ASP 57 HA 0.04 0.07 0.34 -0.75 4.63 4.32 1fhiA1 ASP 57 HB2 0.04 0.08 0.05 -0.04 2.71 2.85 1fhiA1 ASP 57 HB3 0.04 0.02 -0.08 -0.04 2.70 2.64 1fhiA1 LEU 58 H 0.05 0.23 -0.40 -0.55 8.37 7.71 1fhiA1 LEU 58 HA -0.10 -0.00 0.18 -0.75 4.35 3.67 1fhiA1 LEU 58 HB2 -0.05 0.02 -0.05 -0.04 1.64 1.52 1fhiA1 LEU 58 HB3 0.02 0.11 -0.06 -0.04 1.64 1.66 1fhiA1 LEU 58 HG -0.78 -0.01 -0.53 -0.04 1.64 0.28 1fhiA1 LEU 58 HD13 -0.25 -0.01 -0.21 -0.04 0.93 0.42 1fhiA1 LEU 58 HD23 -0.31 0.01 -0.11 -0.04 0.89 0.44 1fhiA1 PHE 59 H 0.17 0.26 -0.72 -0.55 8.34 7.49 1fhiA1 PHE 59 HA -0.04 0.10 0.73 -0.75 4.62 4.66 1fhiA1 PHE 59 HB2 0.02 0.21 0.09 -0.04 3.15 3.43 1fhiA1 PHE 59 HB3 -0.03 -0.02 -0.00 -0.04 3.06 2.96 1fhiA1 PHE 59 HD2 -0.01 0.13 -0.01 -0.04 7.28 7.35 1fhiA1 PHE 59 HE2 -0.12 -0.02 -0.06 -0.04 7.38 7.14 1fhiA1 PHE 59 HZ -0.27 -0.04 -0.06 -0.04 7.32 6.90 1fhiA1 GLN 60 H 0.08 0.57 0.03 -0.55 8.47 8.60 1fhiA1 GLN 60 HA 0.06 0.07 0.53 -0.75 4.36 4.27 1fhiA1 GLN 60 HB2 0.05 0.02 0.14 -0.04 2.15 2.31 1fhiA1 GLN 60 HB3 0.04 -0.02 -0.03 -0.04 2.02 1.96 1fhiA1 GLN 60 HG2 0.04 0.00 0.02 -0.04 2.40 2.42 1fhiA1 GLN 60 HG3 0.06 0.02 -0.00 -0.04 2.39 2.42 1fhiA1 GLN 60 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.90 1fhiA1 GLN 60 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 1fhiA1 THR 61 H -0.00 0.66 -0.03 -0.55 8.28 8.35 1fhiA1 THR 61 HA -0.02 0.01 0.28 -0.75 4.39 3.90 1fhiA1 THR 61 HB -0.09 0.11 0.02 -0.04 4.32 4.31 1fhiA1 THR 61 HG23 -0.15 -0.00 -0.32 -0.04 1.22 0.71 1fhiA1 THR 62 H -0.10 0.55 -0.22 -0.55 8.28 7.96 1fhiA1 THR 62 HA -0.01 -0.00 0.18 -0.75 4.39 3.80 1fhiA1 THR 62 HB -0.11 0.03 0.08 -0.04 4.32 4.28 1fhiA1 THR 62 HG23 0.06 -0.01 -0.26 -0.04 1.22 0.96 1fhiA1 GLN 63 H 0.02 0.38 -0.65 -0.55 8.47 7.68 1fhiA1 GLN 63 HA 0.04 -0.06 0.27 -0.75 4.36 3.85 1fhiA1 GLN 63 HB2 0.03 0.08 0.19 -0.04 2.15 2.41 1fhiA1 GLN 63 HB3 0.05 0.25 0.18 -0.04 2.02 2.46 1fhiA1 GLN 63 HG2 0.06 -0.03 -0.15 -0.04 2.40 2.25 1fhiA1 GLN 63 HG3 0.02 -0.05 0.03 -0.04 2.39 2.36 1fhiA1 GLN 63 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 1fhiA1 GLN 63 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 1fhiA1 ARG 64 H 0.08 0.41 -0.11 -0.55 8.46 8.29 1fhiA1 ARG 64 HA 0.15 0.00 0.43 -0.75 4.34 4.17 1fhiA1 VAL 65 H 0.13 0.30 -0.01 -0.55 8.24 8.10 1fhiA1 VAL 65 HA 0.44 -0.01 0.19 -0.75 4.13 3.99 1fhiA1 VAL 65 HB 0.09 0.07 -0.11 -0.04 2.12 2.13 1fhiA1 VAL 65 HG13 0.27 0.01 -0.16 -0.04 0.97 1.05 1fhiA1 VAL 65 HG23 -0.03 -0.00 -0.12 -0.04 0.95 0.75 1fhiA1 GLY 66 H 0.19 0.39 -1.18 -0.55 8.43 7.29 1fhiA1 GLY 66 HA2 0.10 0.02 0.51 -0.51 4.01 4.12 1fhiA1 GLY 66 HA3 0.32 0.03 0.24 -0.51 4.01 4.10 1fhiA1 THR 67 H 0.14 0.70 0.33 -0.55 8.28 8.91 1fhiA1 THR 67 HA 0.06 -0.00 0.60 -0.75 4.39 4.29 1fhiA1 THR 67 HB 0.10 0.13 0.21 -0.04 4.32 4.72 1fhiA1 THR 67 HG23 0.08 0.01 -0.06 -0.04 1.22 1.21 1fhiA1 VAL 68 H 0.08 0.45 -0.32 -0.55 8.24 7.89 1fhiA1 VAL 68 HA -0.20 0.13 0.63 -0.75 4.13 3.93 1fhiA1 VAL 68 HB 0.15 0.00 -0.19 -0.04 2.12 2.04 1fhiA1 VAL 68 HG13 -0.84 0.01 -0.07 -0.04 0.97 0.03 1fhiA1 VAL 68 HG23 -0.25 0.00 -0.14 -0.04 0.95 0.53 1fhiA1 VAL 69 H -0.02 0.19 -0.46 -0.55 8.24 7.39 1fhiA1 VAL 69 HA -0.02 0.18 0.93 -0.75 4.13 4.47 1fhiA1 VAL 69 HB -0.01 0.30 0.14 -0.04 2.12 2.50 1fhiA1 VAL 69 HG13 -0.16 0.03 -0.15 -0.04 0.97 0.65 1fhiA1 VAL 69 HG23 -0.07 -0.03 -0.09 -0.04 0.95 0.72 1fhiA1 GLU 70 H -0.01 0.41 0.06 -0.55 8.60 8.51 1fhiA1 GLU 70 HA -0.01 0.06 0.46 -0.75 4.29 4.05 1fhiA1 GLU 70 HB2 -0.02 0.06 0.05 -0.04 2.09 2.14 1fhiA1 GLU 70 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 1fhiA1 GLU 70 HG2 0.01 0.10 -0.15 -0.04 2.34 2.25 1fhiA1 GLU 70 HG3 -0.01 -0.08 -0.12 -0.04 2.34 2.09 1fhiA1 LYS 71 H -0.04 0.07 -0.48 -0.55 8.42 7.41 1fhiA1 LYS 71 HA -0.03 0.12 0.45 -0.75 4.32 4.11 1fhiA1 LYS 71 HB2 -0.02 0.24 0.12 -0.04 1.87 2.17 1fhiA1 LYS 71 HB3 -0.13 -0.05 0.00 -0.04 1.79 1.57 1fhiA1 LYS 71 HG2 0.10 -0.00 -0.14 -0.04 1.46 1.37 1fhiA1 LYS 71 HG3 0.02 -0.03 0.00 -0.04 1.46 1.41 1fhiA1 LYS 71 HD2 0.07 -0.06 -0.00 -0.04 1.69 1.66 1fhiA1 LYS 71 HD3 0.04 0.05 0.04 -0.04 1.68 1.77 1fhiA1 LYS 71 HE2 0.06 0.05 0.07 -0.04 2.99 3.12 1fhiA1 LYS 71 HE3 0.34 -0.02 0.00 -0.04 2.99 3.27 1fhiA1 HIS 72 H -0.15 0.20 -0.29 -0.55 8.41 7.62 1fhiA1 HIS 72 HA -0.29 0.06 0.31 -0.75 4.63 3.96 1fhiA1 HIS 72 HB2 -0.82 0.01 0.10 -0.04 3.26 2.51 1fhiA1 HIS 72 HB3 -0.36 0.10 0.09 -0.04 3.20 2.99 1fhiA1 HIS 72 HD2 -1.16 0.02 -0.11 -0.04 6.97 5.67 1fhiA1 HIS 72 HE1 -0.10 -0.04 0.00 -0.04 7.75 7.57 1fhiA1 PHE 73 H 0.00 0.13 -0.80 -0.55 8.34 7.13 1fhiA1 PHE 73 HA -0.27 0.18 0.89 -0.75 4.62 4.66 1fhiA1 PHE 73 HB2 -0.09 0.19 0.02 -0.04 3.15 3.22 1fhiA1 PHE 73 HB3 -0.07 0.01 0.03 -0.04 3.06 2.99 1fhiA1 PHE 73 HD2 -0.05 0.07 -0.10 -0.04 7.28 7.16 1fhiA1 PHE 73 HE2 -0.02 -0.02 -0.02 -0.04 7.38 7.28 1fhiA1 PHE 73 HZ 0.01 -0.03 0.00 -0.04 7.32 7.26 1fhiA1 HIS 74 H -0.31 0.33 -0.24 -0.55 8.41 7.64 1fhiA1 HIS 74 HA -0.01 0.09 0.37 -0.75 4.63 4.32 1fhiA1 HIS 74 HB2 -0.02 0.16 0.06 -0.04 3.26 3.43 1fhiA1 HIS 74 HB3 -0.02 -0.08 0.18 -0.04 3.20 3.24 1fhiA1 HIS 74 HD2 -0.12 0.03 -0.22 -0.04 6.97 6.62 1fhiA1 HIS 74 HE1 -0.06 -0.06 -0.03 -0.04 7.75 7.56 1fhiA1 GLY 75 H 0.03 0.53 0.09 -0.55 8.43 8.54 1fhiA1 GLY 75 HA2 0.04 0.22 0.63 -0.51 4.01 4.39 1fhiA1 GLY 75 HA3 0.01 -0.15 0.37 -0.51 4.01 3.74 1fhiA1 THR 76 H 0.01 0.63 0.39 -0.55 8.28 8.76 1fhiA1 THR 76 HA 0.02 0.17 0.83 -0.75 4.39 4.66 1fhiA1 THR 76 HB 0.02 0.02 0.07 -0.04 4.32 4.39 1fhiA1 THR 76 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 1fhiA1 SER 77 H 0.00 0.26 0.17 -0.55 8.46 8.34 1fhiA1 SER 77 HA 0.02 0.04 0.32 -0.75 4.49 4.12 1fhiA1 SER 77 HB2 0.02 0.01 0.13 -0.04 3.95 4.06 1fhiA1 SER 77 HB3 0.02 0.22 0.37 -0.04 3.93 4.50 1fhiA1 LEU 78 H 0.01 0.18 0.18 -0.55 8.37 8.19 1fhiA1 LEU 78 HA -0.12 0.24 1.16 -0.75 4.35 4.88 1fhiA1 LEU 78 HB2 -0.61 -0.04 -0.14 -0.04 1.64 0.82 1fhiA1 LEU 78 HB3 -0.34 0.21 0.04 -0.04 1.64 1.52 1fhiA1 LEU 78 HG -0.04 -0.11 -0.29 -0.04 1.64 1.16 1fhiA1 LEU 78 HD13 0.20 -0.01 -0.05 -0.04 0.93 1.03 1fhiA1 LEU 78 HD23 -0.14 0.05 -0.09 -0.04 0.89 0.66 1fhiA1 THR 79 H -0.28 0.58 0.25 -0.55 8.28 8.28 1fhiA1 THR 79 HA -0.01 0.09 0.84 -0.75 4.39 4.56 1fhiA1 THR 79 HB -0.08 -0.01 -0.08 -0.04 4.32 4.11 1fhiA1 THR 79 HG23 -0.09 -0.00 -0.06 -0.04 1.22 1.02 1fhiA1 PHE 80 H 0.26 0.16 0.16 -0.55 8.34 8.37 1fhiA1 PHE 80 HA 0.05 0.44 1.07 -0.75 4.62 5.43 1fhiA1 PHE 80 HB2 0.06 -0.03 0.06 -0.04 3.15 3.20 1fhiA1 PHE 80 HB3 0.08 -0.05 -0.02 -0.04 3.06 3.03 1fhiA1 PHE 80 HD2 0.04 -0.01 -0.11 -0.04 7.28 7.16 1fhiA1 PHE 80 HE2 0.03 0.04 -0.15 -0.04 7.38 7.26 1fhiA1 PHE 80 HZ 0.04 0.04 -0.10 -0.04 7.32 7.25 1fhiA1 SER 81 H 0.20 0.27 0.19 -0.55 8.46 8.58 1fhiA1 SER 81 HA 0.11 0.00 0.56 -0.75 4.49 4.41 1fhiA1 SER 81 HB2 0.04 0.05 0.09 -0.04 3.95 4.08 1fhiA1 SER 81 HB3 0.04 0.00 -0.45 -0.04 3.93 3.48 1fhiA1 MET 82 H 0.06 0.17 0.14 -0.55 8.47 8.29 1fhiA1 MET 82 HA 0.03 0.23 0.91 -0.75 4.52 4.93 1fhiA1 MET 82 HB2 -0.04 -0.02 0.02 -0.04 2.15 2.08 1fhiA1 MET 82 HB3 -0.04 -0.01 0.16 -0.04 2.03 2.09 1fhiA1 MET 82 HG2 -0.12 -0.09 -0.22 -0.04 2.63 2.16 1fhiA1 MET 82 HG3 -0.15 0.14 -0.10 -0.04 2.56 2.41 1fhiA1 MET 82 HE3 -0.99 0.01 -0.02 -0.04 2.10 1.05 1fhiA1 GLN 83 H -0.03 0.29 0.15 -0.55 8.47 8.33 1fhiA1 GLN 83 HA -0.01 0.17 0.70 -0.75 4.36 4.47 1fhiA1 GLN 83 HB2 -0.01 0.03 0.10 -0.04 2.15 2.23 1fhiA1 GLN 83 HB3 -0.01 -0.09 0.06 -0.04 2.02 1.94 1fhiA1 GLN 83 HG2 -0.02 0.00 -0.21 -0.04 2.40 2.13 1fhiA1 GLN 83 HG3 -0.01 0.12 -0.42 -0.04 2.39 2.04 1fhiA1 GLN 83 HE21 -0.04 -0.06 -0.05 -0.04 6.97 6.78 1fhiA1 GLN 83 HE22 -0.03 0.04 -0.00 -0.04 7.69 7.65 1fhiA1 ASP 84 H 0.01 0.31 0.05 -0.55 8.40 8.21 1fhiA1 ASP 84 HA -0.00 0.15 0.85 -0.75 4.63 4.88 1fhiA1 ASP 84 HB2 0.02 -0.01 0.03 -0.04 2.71 2.71 1fhiA1 ASP 84 HB3 0.07 0.06 0.17 -0.04 2.70 2.97 1fhiA1 GLY 85 H 0.02 0.23 0.15 -0.55 8.43 8.28 1fhiA1 GLY 85 HA2 0.03 0.09 0.39 -0.51 4.01 4.00 1fhiA1 GLY 85 HA3 0.04 0.15 0.75 -0.51 4.01 4.44 1fhiA1 PRO 86 HA 0.02 0.21 0.54 -0.51 4.44 4.71 1fhiA1 PRO 86 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 1fhiA1 PRO 86 HB3 0.02 0.15 0.06 -0.04 2.02 2.21 1fhiA1 PRO 86 HG2 0.02 0.06 0.05 -0.04 2.03 2.12 1fhiA1 PRO 86 HG3 0.02 0.08 0.01 -0.04 2.03 2.09 1fhiA1 PRO 86 HD2 0.03 0.10 0.20 -0.04 3.68 3.96 1fhiA1 PRO 86 HD3 0.03 0.09 0.21 -0.04 3.65 3.93 1fhiA1 GLU 87 H 0.02 0.12 -0.15 -0.55 8.60 8.05 1fhiA1 GLU 87 HA 0.02 0.15 0.47 -0.75 4.29 4.17 1fhiA1 ALA 88 H 0.02 0.08 -0.83 -0.55 8.40 7.12 1fhiA1 ALA 88 HA 0.01 0.12 0.56 -0.75 4.34 4.28 1fhiA1 ALA 88 HB3 0.02 0.07 -0.13 -0.04 1.41 1.32 1fhiA1 GLY 89 H 0.02 0.11 -0.29 -0.55 8.43 7.72 1fhiA1 GLY 89 HA2 0.02 0.06 0.24 -0.51 4.01 3.81 1fhiA1 GLY 89 HA3 0.01 0.16 0.80 -0.51 4.01 4.47 1fhiA1 GLN 90 H 0.02 0.15 -0.08 -0.55 8.47 8.01 1fhiA1 GLN 90 HA 0.06 0.00 0.35 -0.75 4.36 4.02 1fhiA1 GLN 90 HB2 0.02 0.10 -0.06 -0.04 2.15 2.16 1fhiA1 GLN 90 HB3 0.03 -0.12 -0.23 -0.04 2.02 1.66 1fhiA1 GLN 90 HG2 0.07 0.01 0.19 -0.04 2.40 2.63 1fhiA1 GLN 90 HG3 -0.02 0.23 0.25 -0.04 2.39 2.81 1fhiA1 GLN 90 HE21 0.03 0.07 -0.05 -0.04 6.97 6.98 1fhiA1 GLN 90 HE22 0.07 0.32 0.29 -0.04 7.69 8.33 1fhiA1 THR 91 H 0.11 -0.10 0.27 -0.55 8.28 8.02 1fhiA1 THR 91 HA 0.04 0.17 0.68 -0.75 4.39 4.53 1fhiA1 THR 91 HB 0.05 -0.04 0.12 -0.04 4.32 4.41 1fhiA1 THR 91 HG23 0.06 0.04 -0.11 -0.04 1.22 1.16 1fhiA1 VAL 92 H 0.12 0.02 0.24 -0.55 8.24 8.08 1fhiA1 VAL 92 HA -0.05 0.13 0.84 -0.75 4.13 4.29 1fhiA1 VAL 92 HB -0.09 0.02 0.10 -0.04 2.12 2.11 1fhiA1 VAL 92 HG13 -0.80 0.00 -0.16 -0.04 0.97 -0.04 1fhiA1 VAL 92 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.86 1fhiA1 LYS 93 H -0.06 0.11 0.05 -0.55 8.42 7.97 1fhiA1 LYS 93 HA 0.01 0.16 0.44 -0.75 4.32 4.18 1fhiA1 LYS 93 HB2 -0.04 0.01 0.23 -0.04 1.87 2.02 1fhiA1 LYS 93 HB3 -0.02 0.01 0.04 -0.04 1.79 1.78 1fhiA1 LYS 93 HG2 -0.06 -0.09 0.11 -0.04 1.46 1.37 1fhiA1 LYS 93 HG3 -0.05 0.02 0.05 -0.04 1.46 1.44 1fhiA1 LYS 93 HD2 -0.02 0.05 -0.08 -0.04 1.69 1.60 1fhiA1 LYS 93 HD3 -0.04 -0.12 0.12 -0.04 1.68 1.60 1fhiA1 LYS 93 HE2 -0.08 -0.10 0.12 -0.04 2.99 2.89 1fhiA1 LYS 93 HE3 -0.05 -0.02 0.05 -0.04 2.99 2.93 1fhiA1 HIS 94 H 0.14 0.51 -0.29 -0.55 8.41 8.21 1fhiA1 HIS 94 HA 0.04 0.30 0.78 -0.75 4.63 5.00 1fhiA1 HIS 94 HB2 -0.14 -0.21 -0.27 -0.04 3.26 2.59 1fhiA1 HIS 94 HB3 0.17 0.04 -0.22 -0.04 3.20 3.15 1fhiA1 HIS 94 HD2 0.14 -0.49 -0.07 -0.04 6.97 6.51 1fhiA1 HIS 94 HE1 0.18 0.17 0.01 -0.04 7.75 8.07 1fhiA1 VAL 95 H 0.37 0.28 0.17 -0.55 8.24 8.52 1fhiA1 VAL 95 HA 0.05 0.03 0.52 -0.75 4.13 3.97 1fhiA1 VAL 95 HB 0.20 0.03 0.07 -0.04 2.12 2.37 1fhiA1 VAL 95 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 1fhiA1 VAL 95 HG23 0.11 0.02 -0.38 -0.04 0.95 0.66 1fhiA1 HIS 96 H -0.14 0.14 0.12 -0.55 8.41 7.98 1fhiA1 HIS 96 HA -0.14 0.16 0.60 -0.75 4.63 4.49 1fhiA1 HIS 96 HB2 -0.16 -0.02 -0.10 -0.04 3.26 2.94 1fhiA1 HIS 96 HB3 0.05 0.25 -0.17 -0.04 3.20 3.28 1fhiA1 HIS 96 HD2 -0.58 0.03 -0.43 -0.04 6.97 5.94 1fhiA1 HIS 96 HE1 0.09 -0.11 0.07 -0.04 7.75 7.76 1fhiA1 VAL 97 H -0.15 0.76 0.37 -0.55 8.24 8.67 1fhiA1 VAL 97 HA -0.01 0.10 0.76 -0.75 4.13 4.22 1fhiA1 VAL 97 HB -0.12 0.02 0.01 -0.04 2.12 1.99 1fhiA1 VAL 97 HG13 0.09 -0.00 -0.12 -0.04 0.97 0.90 1fhiA1 VAL 97 HG23 -0.51 0.03 -0.04 -0.04 0.95 0.40 1fhiA1 HIS 98 H 0.25 0.21 0.14 -0.55 8.41 8.46 1fhiA1 HIS 98 HA 0.08 0.22 0.96 -0.75 4.63 5.13 1fhiA1 HIS 98 HB2 0.08 0.02 0.27 -0.04 3.26 3.60 1fhiA1 HIS 98 HB3 0.19 0.03 -0.01 -0.04 3.20 3.36 1fhiA1 HIS 98 HD2 0.02 0.08 0.18 -0.04 6.97 7.21 1fhiA1 HIS 98 HE1 0.22 -0.03 -0.05 -0.04 7.75 7.84 1fhiA1 VAL 99 H 0.06 0.73 0.32 -0.55 8.24 8.80 1fhiA1 VAL 99 HA -0.24 0.10 0.88 -0.75 4.13 4.11 1fhiA1 VAL 99 HB -0.02 0.09 0.13 -0.04 2.12 2.29 1fhiA1 VAL 99 HG13 -0.28 -0.00 -0.18 -0.04 0.97 0.47 1fhiA1 VAL 99 HG23 0.16 -0.01 -0.19 -0.04 0.95 0.86 1fhiA1 LEU 100 H -0.28 0.38 0.22 -0.55 8.37 8.15 1fhiA1 LEU 100 HA -0.14 0.28 0.74 -0.75 4.35 4.48 1fhiA1 LEU 100 HB2 -0.18 -0.06 0.04 -0.04 1.64 1.39 1fhiA1 LEU 100 HB3 -0.21 0.08 -0.07 -0.04 1.64 1.41 1fhiA1 LEU 100 HG -0.14 -0.02 -0.42 -0.04 1.64 1.02 1fhiA1 LEU 100 HD13 -0.14 0.05 -0.08 -0.04 0.93 0.73 1fhiA1 LEU 100 HD23 -0.68 -0.02 -0.04 -0.04 0.89 0.11 1fhiA1 PRO 101 HA -0.11 -0.02 0.62 -0.51 4.44 4.42 1fhiA1 PRO 101 HB2 -0.03 0.08 -0.08 -0.04 2.28 2.21 1fhiA1 PRO 101 HB3 -0.06 -0.10 -0.04 -0.04 2.02 1.78 1fhiA1 PRO 101 HG2 -0.32 0.24 0.17 -0.04 2.03 2.07 1fhiA1 PRO 101 HG3 -0.25 0.04 -0.07 -0.04 2.03 1.71 1fhiA1 PRO 101 HD2 -0.21 0.19 -0.04 -0.04 3.68 3.58 1fhiA1 PRO 101 HD3 -0.22 0.35 -0.21 -0.04 3.65 3.53 1fhiA1 ARG 102 H -0.05 0.68 0.50 -0.55 8.46 9.03 1fhiA1 ARG 102 HA -0.05 0.26 1.10 -0.75 4.34 4.90 1fhiA1 ARG 102 HB2 -0.03 0.01 -0.09 -0.04 1.90 1.74 1fhiA1 ARG 102 HB3 -0.03 -0.01 -0.04 -0.04 1.80 1.67 1fhiA1 ARG 102 HG2 -0.09 0.03 -0.24 -0.04 1.67 1.32 1fhiA1 ARG 102 HG3 -0.06 -0.05 -0.27 -0.04 1.67 1.25 1fhiA1 ARG 102 HD2 -0.07 0.13 -0.13 -0.04 3.22 3.11 1fhiA1 ARG 102 HD3 -0.09 -0.02 -0.18 -0.04 3.22 2.89 1fhiA1 LYS 103 H -0.02 0.24 0.21 -0.55 8.42 8.30 1fhiA1 LYS 103 HA 0.01 0.08 0.85 -0.75 4.32 4.50 1fhiA1 LYS 103 HB2 0.01 -0.00 0.03 -0.04 1.87 1.87 1fhiA1 LYS 103 HB3 0.01 0.06 0.01 -0.04 1.79 1.82 1fhiA1 LYS 103 HG2 0.03 -0.04 0.13 -0.04 1.46 1.54 1fhiA1 LYS 103 HG3 0.04 0.06 -0.18 -0.04 1.46 1.34 1fhiA1 LYS 103 HD2 0.03 -0.06 -0.02 -0.04 1.69 1.60 1fhiA1 LYS 103 HD3 0.03 -0.08 0.02 -0.04 1.68 1.61 1fhiA1 LYS 103 HE2 0.12 -0.08 0.03 -0.04 2.99 3.01 1fhiA1 LYS 103 HE3 0.10 0.09 -0.25 -0.04 2.99 2.89 1fhiA1 ALA 104 H 0.00 0.12 0.10 -0.55 8.40 8.08 1fhiA1 ALA 104 HA -0.00 -0.01 0.32 -0.75 4.34 3.90 1fhiA1 ALA 104 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1fhiA1 GLY 105 H -0.00 0.06 0.12 -0.55 8.43 8.06 1fhiA1 GLY 105 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.82 1fhiA1 GLY 105 HA3 -0.00 -0.00 0.37 -0.51 4.01 3.86 1fhiA1 ASP 106 H -0.01 0.06 -0.14 -0.55 8.40 7.76 1fhiA1 ASP 106 HA -0.01 0.21 0.77 -0.75 4.63 4.85 1fhiA1 ASP 106 HB2 -0.01 -0.02 0.11 -0.04 2.71 2.74 1fhiA1 ASP 106 HB3 -0.01 0.04 0.02 -0.04 2.70 2.72 1fhiA1 SER 128 HA 0.07 -0.04 0.17 -0.75 4.49 3.94 1fhiA1 SER 128 HB2 0.05 0.08 0.01 -0.04 3.95 4.05 1fhiA1 SER 128 HB3 0.06 -0.00 0.08 -0.04 3.93 4.03 1fhiA1 TRP 129 H 0.29 0.09 0.11 -0.55 7.97 7.91 1fhiA1 TRP 129 HA 0.01 0.23 0.50 -0.75 4.62 4.60 1fhiA1 TRP 129 HB2 0.01 -0.03 0.11 -0.04 3.23 3.28 1fhiA1 TRP 129 HB3 0.01 -0.04 0.07 -0.04 3.23 3.23 1fhiA1 TRP 129 HD1 0.01 -0.01 -0.01 -0.04 7.22 7.17 1fhiA1 TRP 129 HE1 0.00 -0.04 -0.02 -0.04 10.20 10.10 1fhiA1 TRP 129 HE3 0.01 0.06 -0.38 -0.04 7.59 7.24 1fhiA1 TRP 129 HZ2 0.00 -0.04 -0.07 -0.04 7.44 7.30 1fhiA1 TRP 129 HZ3 0.01 -0.02 -0.08 -0.04 7.13 7.00 1fhiA1 TRP 129 HH2 0.01 -0.06 -0.06 -0.04 7.19 7.03 1fhiA1 ARG 130 H -1.57 0.25 0.30 -0.55 8.46 6.89 1fhiA1 ARG 130 HA -0.66 0.02 0.59 -0.75 4.34 3.52 1fhiA1 ARG 130 HB2 -0.31 -0.16 -0.00 -0.04 1.90 1.38 1fhiA1 ARG 130 HB3 -0.18 0.15 0.01 -0.04 1.80 1.74 1fhiA1 ARG 130 HG2 -0.27 0.30 -0.11 -0.04 1.67 1.55 1fhiA1 ARG 130 HG3 -0.35 -0.10 0.03 -0.04 1.67 1.21 1fhiA1 ARG 130 HD2 -0.10 -0.13 -0.08 -0.04 3.22 2.87 1fhiA1 ARG 130 HD3 -0.08 0.15 -0.05 -0.04 3.22 3.20 1fhiA1 SER 131 H -0.48 0.12 0.15 -0.55 8.46 7.70 1fhiA1 SER 131 HA -0.47 0.14 0.42 -0.75 4.49 3.82 1fhiA1 SER 131 HB2 0.01 0.11 0.16 -0.04 3.95 4.19 1fhiA1 SER 131 HB3 -0.11 0.08 0.18 -0.04 3.93 4.05 1fhiA1 GLU 132 H -0.08 0.17 0.21 -0.55 8.60 8.36 1fhiA1 GLU 132 HA -0.11 0.19 0.44 -0.75 4.29 4.05 1fhiA1 GLU 132 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.10 1fhiA1 GLU 132 HB3 -0.03 0.06 0.07 -0.04 1.99 2.05 1fhiA1 GLU 132 HG2 -0.02 0.09 0.09 -0.04 2.34 2.45 1fhiA1 GLU 132 HG3 0.00 -0.08 0.18 -0.04 2.34 2.41 1fhiA1 GLU 133 H -0.04 0.06 -0.07 -0.55 8.60 8.00 1fhiA1 GLU 133 HA -0.03 0.13 0.37 -0.75 4.29 4.01 1fhiA1 GLU 134 H -0.09 0.03 -0.29 -0.55 8.60 7.70 1fhiA1 GLU 134 HA -0.04 0.07 0.43 -0.75 4.29 4.00 1fhiA1 MET 135 H -0.12 0.37 -0.43 -0.55 8.47 7.75 1fhiA1 MET 135 HA -0.07 0.06 0.46 -0.75 4.52 4.22 1fhiA1 MET 135 HB2 -0.11 0.10 0.23 -0.04 2.15 2.33 1fhiA1 MET 135 HB3 -0.09 -0.05 -0.01 -0.04 2.03 1.84 1fhiA1 MET 135 HG2 -0.15 0.06 -0.05 -0.04 2.63 2.44 1fhiA1 MET 135 HG3 -0.24 0.16 -0.10 -0.04 2.56 2.34 1fhiA1 MET 135 HE3 -0.11 -0.02 -0.07 -0.04 2.10 1.86 1fhiA1 ALA 136 H -0.05 0.45 -0.07 -0.55 8.40 8.18 1fhiA1 ALA 136 HA -0.02 0.31 0.40 -0.75 4.34 4.27 1fhiA1 ALA 136 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 1fhiA1 ALA 137 H -0.03 0.26 -0.52 -0.55 8.40 7.57 1fhiA1 ALA 137 HA -0.01 0.06 0.58 -0.75 4.34 4.21 1fhiA1 ALA 137 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1fhiA1 GLU 138 H -0.01 0.52 0.06 -0.55 8.60 8.62 1fhiA1 GLU 138 HA 0.01 -0.02 0.36 -0.75 4.29 3.89 1fhiA1 GLU 138 HB2 0.04 0.02 0.17 -0.04 2.09 2.28 1fhiA1 GLU 138 HB3 0.00 0.10 0.19 -0.04 1.99 2.24 1fhiA1 GLU 138 HG2 0.02 0.01 -0.15 -0.04 2.34 2.18 1fhiA1 GLU 138 HG3 0.13 -0.05 0.06 -0.04 2.34 2.44 1fhiA1 ALA 139 H -0.00 0.56 -0.35 -0.55 8.40 8.06 1fhiA1 ALA 139 HA 0.08 -0.04 0.32 -0.75 4.34 3.94 1fhiA1 ALA 139 HB3 0.04 0.04 -0.06 -0.04 1.41 1.39 1fhiA1 ALA 140 H -0.00 0.37 -0.24 -0.55 8.40 7.99 1fhiA1 ALA 140 HA 0.02 -0.01 0.38 -0.75 4.34 3.97 1fhiA1 ALA 140 HB3 -0.01 -0.00 0.19 -0.04 1.41 1.55 1fhiA1 ALA 141 H -0.05 0.83 -0.06 -0.55 8.40 8.58 1fhiA1 ALA 141 HA -0.06 -0.04 0.35 -0.75 4.34 3.84 1fhiA1 ALA 141 HB3 -0.15 -0.00 0.08 -0.04 1.41 1.30 1fhiA1 LEU 142 H -0.22 0.55 -0.07 -0.55 8.37 8.08 1fhiA1 LEU 142 HA -0.33 -0.03 0.37 -0.75 4.35 3.61 1fhiA1 LEU 142 HB2 -0.54 0.16 0.15 -0.04 1.64 1.36 1fhiA1 LEU 142 HB3 -0.72 -0.07 -0.06 -0.04 1.64 0.74 1fhiA1 LEU 142 HG -0.34 0.08 0.08 -0.04 1.64 1.42 1fhiA1 LEU 142 HD13 -0.75 -0.02 -0.07 -0.04 0.93 0.05 1fhiA1 LEU 142 HD23 -0.55 -0.02 0.03 -0.04 0.89 0.30 1fhiA1 ARG 143 H 0.01 0.66 -0.17 -0.55 8.46 8.40 1fhiA1 ARG 143 HA 0.36 0.12 0.38 -0.75 4.34 4.44 1fhiA1 ARG 143 HB2 0.08 0.20 0.19 -0.04 1.90 2.33 1fhiA1 ARG 143 HB3 0.07 -0.05 -0.02 -0.04 1.80 1.76 1fhiA1 ARG 143 HG2 0.16 -0.10 0.06 -0.04 1.67 1.75 1fhiA1 ARG 143 HG3 0.17 0.06 0.10 -0.04 1.67 1.96 1fhiA1 ARG 143 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.20 1fhiA1 ARG 143 HD3 0.07 -0.11 -0.03 -0.04 3.22 3.10 1fhiA1 VAL 144 H 0.00 0.53 -0.60 -0.55 8.24 7.63 1fhiA1 VAL 144 HA -0.02 -0.03 0.45 -0.75 4.13 3.77 1fhiA1 VAL 144 HB -0.11 0.32 0.20 -0.04 2.12 2.49 1fhiA1 VAL 144 HG13 -0.25 -0.04 -0.08 -0.04 0.97 0.55 1fhiA1 VAL 144 HG23 -0.05 -0.00 0.06 -0.04 0.95 0.92 1fhiA1 TYR 145 H 0.10 0.60 0.05 -0.55 8.29 8.49 1fhiA1 TYR 145 HA -0.21 0.06 0.53 -0.75 4.56 4.18 1fhiA1 TYR 145 HB2 -0.77 0.09 0.09 -0.04 3.06 2.42 1fhiA1 TYR 145 HB3 -0.40 -0.08 0.16 -0.04 2.98 2.62 1fhiA1 TYR 145 HD2 -0.24 0.07 0.12 -0.04 7.15 7.05 1fhiA1 TYR 145 HE2 -0.23 -0.02 -0.05 -0.04 6.85 6.51 1fhiA1 PHE 146 H -0.04 0.38 -0.55 -0.55 8.34 7.58 1fhiA1 PHE 146 HA 0.07 0.12 0.82 -0.75 4.62 4.88 1fhiA1 PHE 146 HB2 0.09 0.21 0.06 -0.04 3.15 3.46 1fhiA1 PHE 146 HB3 0.07 -0.13 0.15 -0.04 3.06 3.12 1fhiA1 PHE 146 HD2 0.12 0.10 -0.06 -0.04 7.28 7.40 1fhiA1 PHE 146 HE2 0.06 -0.06 -0.22 -0.04 7.38 7.12 1fhiA1 PHE 146 HZ 0.14 -0.06 -0.18 -0.04 7.32 7.18 1fhiA1 GLN 147 H 0.03 0.34 -0.29 -0.55 8.47 8.00 1fhiA1 GLN 147 HA 0.07 0.07 0.28 -0.75 4.36 4.03 1fhiA1 GLN 147 HB2 -0.02 0.33 0.18 -0.04 2.15 2.59 1fhiA1 GLN 147 HB3 -0.00 -0.08 0.08 -0.04 2.02 1.98 1fhiA1 GLN 147 HG2 0.00 -0.08 0.05 -0.04 2.40 2.33 1fhiA1 GLN 147 HG3 0.03 0.01 0.03 -0.04 2.39 2.42 1fhiA1 GLN 147 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.89 1fhiA1 GLN 147 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.59