============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 3 0.840 20.115 16.190 28.977 -99.200 -91.000 PHE 4 1.000 23.155 14.308 37.665 -99.200 -91.000 TYR 13 0.840 6.223 19.922 45.661 -99.200 -91.000 PHE 14 1.000 5.312 17.503 41.089 -99.200 -91.000 PHE 17 1.000 -1.207 18.390 44.474 -99.200 -91.000 HIS 34 0.900 3.965 28.662 45.336 -99.200 -91.000 HIS 35 0.900 9.496 32.683 41.316 -99.200 -91.000 PHE 48 1.000 4.410 24.985 49.099 -99.200 -91.000 PHE 51 1.000 -0.707 28.425 46.565 -99.200 -91.000 HIS 54 0.900 -7.165 30.061 48.795 -99.200 -91.000 HIS 56 0.900 -12.644 26.536 51.436 -99.200 -91.000 TYR 58 0.840 -8.783 25.227 43.209 -99.200 -91.000 PHE 67 1.000 10.464 16.883 30.977 -99.200 -91.000 TYR 79 0.840 2.539 18.665 37.145 -99.200 -91.000 TYR 85 0.840 -13.834 26.465 41.466 -99.200 -91.000 TYR 100 0.840 -9.993 21.409 38.249 -99.200 -91.000 PHE 107 1.000 10.255 24.614 33.667 -99.200 -91.000 PHE 108 1.000 9.749 21.483 41.263 -99.200 -91.000 TYR 121 0.840 5.901 28.801 33.999 -99.200 -91.000 TYR 122 0.840 -2.533 27.054 36.741 -99.200 -91.000 TRP 127 1.040 -9.415 25.532 36.561 -99.200 -91.000 TRP6 127 1.020 -10.358 27.204 37.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f8hB1 ASN -5 HA -0.18 -0.06 0.20 -0.75 4.76 3.97 3f8hB1 ASN -5 HB2 0.04 -0.02 0.13 -0.04 2.88 2.99 3f8hB1 ASN -5 HB3 -0.02 0.00 -0.00 -0.04 2.79 2.73 3f8hB1 ASN -5 HD21 0.04 -0.01 0.01 -0.04 7.03 7.03 3f8hB1 ASN -5 HD22 0.08 -0.00 0.01 -0.04 7.74 7.79 3f8hB1 LEU -4 H -0.22 0.12 0.12 -0.55 8.37 7.85 3f8hB1 LEU -4 HA -0.06 0.14 0.83 -0.75 4.35 4.51 3f8hB1 LEU -4 HB2 -0.12 -0.02 0.10 -0.04 1.64 1.56 3f8hB1 LEU -4 HB3 -0.06 0.01 -0.00 -0.04 1.64 1.54 3f8hB1 LEU -4 HG -0.07 0.03 -0.04 -0.04 1.64 1.53 3f8hB1 LEU -4 HD13 -0.06 -0.01 -0.00 -0.04 0.93 0.81 3f8hB1 LEU -4 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.78 3f8hB1 TYR -3 H 0.17 0.20 0.18 -0.55 8.29 8.30 3f8hB1 TYR -3 HA 0.20 0.31 0.85 -0.75 4.56 5.16 3f8hB1 TYR -3 HB2 0.10 -0.03 -0.05 -0.04 3.06 3.03 3f8hB1 TYR -3 HB3 0.12 -0.03 -0.25 -0.04 2.98 2.78 3f8hB1 TYR -3 HD2 0.08 -0.02 -0.30 -0.04 7.15 6.88 3f8hB1 TYR -3 HE2 0.05 0.02 -0.11 -0.04 6.85 6.76 3f8hB1 PHE -2 H 0.48 0.70 0.28 -0.55 8.34 9.24 3f8hB1 PHE -2 HA 0.08 0.16 0.60 -0.75 4.62 4.71 3f8hB1 PHE -2 HB2 0.04 -0.09 0.21 -0.04 3.15 3.27 3f8hB1 PHE -2 HB3 0.05 0.13 -0.13 -0.04 3.06 3.07 3f8hB1 PHE -2 HD2 0.04 0.12 -0.00 -0.04 7.28 7.40 3f8hB1 PHE -2 HE2 0.02 0.03 -0.17 -0.04 7.38 7.21 3f8hB1 PHE -2 HZ 0.01 -0.10 0.02 -0.04 7.32 7.21 3f8hB1 GLN -1 H 0.05 0.16 0.15 -0.55 8.47 8.28 3f8hB1 GLN -1 HA -0.09 0.14 0.36 -0.75 4.36 4.01 3f8hB1 GLN -1 HB2 -0.06 0.01 0.03 -0.04 2.15 2.08 3f8hB1 GLN -1 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 3f8hB1 GLN -1 HG2 0.03 -0.08 0.07 -0.04 2.40 2.38 3f8hB1 GLN -1 HG3 -0.11 0.24 -0.24 -0.04 2.39 2.24 3f8hB1 GLN -1 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 3f8hB1 GLN -1 HE22 0.05 -0.01 0.02 -0.04 7.69 7.70 3f8hB1 GLY 0 H -1.69 -0.06 -0.34 -0.55 8.43 5.80 3f8hB1 GLY 0 HA2 -0.95 -0.06 0.21 -0.51 4.01 2.70 3f8hB1 GLY 0 HA3 -0.54 0.18 0.23 -0.51 4.01 3.38 3f8hB1 ASN 2 HA -0.10 -0.07 0.32 -0.75 4.76 4.16 3f8hB1 ASN 2 HB2 -0.07 0.04 0.04 -0.04 2.88 2.85 3f8hB1 ASN 2 HB3 -0.04 -0.08 0.03 -0.04 2.79 2.66 3f8hB1 ASN 2 HD21 0.02 0.44 0.11 -0.04 7.03 7.56 3f8hB1 ASN 2 HD22 -0.02 -0.13 -0.08 -0.04 7.74 7.47 3f8hB1 ASP 3 H -0.07 0.33 0.32 -0.55 8.40 8.44 3f8hB1 ASP 3 HA -0.04 0.00 0.45 -0.75 4.63 4.29 3f8hB1 ASP 3 HB2 -0.04 0.00 0.15 -0.04 2.71 2.78 3f8hB1 ASP 3 HB3 -0.03 0.00 0.01 -0.04 2.70 2.64 3f8hB1 THR 4 H -0.09 0.21 -0.16 -0.55 8.28 7.69 3f8hB1 THR 4 HA -0.08 0.12 0.48 -0.75 4.39 4.16 3f8hB1 THR 4 HB -0.17 -0.06 -0.02 -0.04 4.32 4.04 3f8hB1 THR 4 HG23 -0.16 0.01 -0.00 -0.04 1.22 1.03 3f8hB1 ILE 5 H -0.18 0.14 -0.36 -0.55 8.25 7.30 3f8hB1 ILE 5 HA -0.49 0.07 0.29 -0.75 4.18 3.29 3f8hB1 ILE 5 HB -0.13 0.18 0.10 -0.04 1.89 2.00 3f8hB1 ILE 5 HG12 -0.30 -0.03 -0.03 -0.04 1.49 1.10 3f8hB1 ILE 5 HG13 -0.34 0.01 -0.06 -0.04 1.21 0.78 3f8hB1 ILE 5 HG23 -0.15 -0.00 -0.16 -0.04 0.93 0.58 3f8hB1 ILE 5 HD13 -1.23 -0.00 -0.19 -0.04 0.88 -0.58 3f8hB1 ALA 6 H -0.04 0.54 -0.09 -0.55 8.40 8.26 3f8hB1 ALA 6 HA 0.11 0.04 0.42 -0.75 4.34 4.15 3f8hB1 ALA 6 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 3f8hB1 ARG 7 H -0.02 0.52 -0.21 -0.55 8.46 8.19 3f8hB1 ARG 7 HA 0.01 0.00 0.44 -0.75 4.34 4.03 3f8hB1 ARG 7 HB2 -0.02 0.11 0.17 -0.04 1.90 2.12 3f8hB1 ARG 7 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.77 3f8hB1 ARG 7 HG2 -0.01 -0.07 0.05 -0.04 1.67 1.60 3f8hB1 ARG 7 HG3 -0.02 0.28 0.12 -0.04 1.67 2.01 3f8hB1 ARG 7 HD2 -0.01 0.00 -0.00 -0.04 3.22 3.17 3f8hB1 ARG 7 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 3f8hB1 TYR 8 H -0.00 0.44 -0.32 -0.55 8.29 7.86 3f8hB1 TYR 8 HA -0.10 0.06 0.31 -0.75 4.56 4.08 3f8hB1 TYR 8 HB2 -0.27 0.04 0.06 -0.04 3.06 2.85 3f8hB1 TYR 8 HB3 -0.49 0.12 0.16 -0.04 2.98 2.73 3f8hB1 TYR 8 HD2 -0.78 0.03 -0.16 -0.04 7.15 6.20 3f8hB1 TYR 8 HE2 -0.16 -0.00 -0.15 -0.04 6.85 6.49 3f8hB1 PHE 9 H 0.03 0.51 -0.13 -0.55 8.34 8.19 3f8hB1 PHE 9 HA -0.13 0.05 0.47 -0.75 4.62 4.26 3f8hB1 PHE 9 HB2 -0.04 0.08 0.07 -0.04 3.15 3.21 3f8hB1 PHE 9 HB3 -0.12 -0.02 -0.06 -0.04 3.06 2.82 3f8hB1 PHE 9 HD2 -0.17 0.00 -0.11 -0.04 7.28 6.96 3f8hB1 PHE 9 HE2 0.04 -0.02 -0.15 -0.04 7.38 7.21 3f8hB1 PHE 9 HZ 0.33 -0.05 -0.16 -0.04 7.32 7.41 3f8hB1 ASP 10 H 0.10 0.66 -0.10 -0.55 8.40 8.50 3f8hB1 ASP 10 HA 0.06 0.02 0.51 -0.75 4.63 4.47 3f8hB1 ASP 10 HB2 0.03 0.10 0.18 -0.04 2.71 2.98 3f8hB1 ASP 10 HB3 0.02 -0.05 0.00 -0.04 2.70 2.63 3f8hB1 ALA 11 H 0.01 0.54 -0.32 -0.55 8.40 8.08 3f8hB1 ALA 11 HA -0.00 -0.03 0.35 -0.75 4.34 3.90 3f8hB1 ALA 11 HB3 -0.02 0.09 0.13 -0.04 1.41 1.57 3f8hB1 PHE 12 H 0.06 0.41 -0.21 -0.55 8.34 8.05 3f8hB1 PHE 12 HA -0.06 0.01 0.26 -0.75 4.62 4.07 3f8hB1 PHE 12 HB2 -0.19 0.03 0.08 -0.04 3.15 3.03 3f8hB1 PHE 12 HB3 -0.00 0.12 0.18 -0.04 3.06 3.31 3f8hB1 PHE 12 HD2 -0.02 0.00 -0.17 -0.04 7.28 7.05 3f8hB1 PHE 12 HE2 0.04 -0.03 -0.21 -0.04 7.38 7.13 3f8hB1 PHE 12 HZ 0.04 -0.03 -0.15 -0.04 7.32 7.13 3f8hB1 ASN 13 H 0.18 0.57 -0.15 -0.55 8.53 8.59 3f8hB1 ASN 13 HA 0.06 0.05 0.37 -0.75 4.76 4.49 3f8hB1 ASN 13 HB2 0.07 0.08 0.19 -0.04 2.88 3.19 3f8hB1 ASN 13 HB3 0.04 -0.04 0.10 -0.04 2.79 2.85 3f8hB1 ASN 13 HD21 0.01 0.19 0.16 -0.04 7.03 7.35 3f8hB1 ASN 13 HD22 0.03 -0.03 0.06 -0.04 7.74 7.76 3f8hB1 ALA 14 H -0.01 0.34 -0.45 -0.55 8.40 7.75 3f8hB1 ALA 14 HA -0.03 0.08 0.65 -0.75 4.34 4.28 3f8hB1 ALA 14 HB3 -0.01 -0.03 0.11 -0.04 1.41 1.43 3f8hB1 GLY 15 H -0.14 0.51 -0.33 -0.55 8.43 7.93 3f8hB1 GLY 15 HA2 -0.19 0.06 0.33 -0.51 4.01 3.71 3f8hB1 GLY 15 HA3 -0.10 0.03 0.50 -0.51 4.01 3.94 3f8hB1 ASP 16 H -0.06 0.67 -0.12 -0.55 8.40 8.34 3f8hB1 ASP 16 HA -0.02 0.13 0.81 -0.75 4.63 4.79 3f8hB1 ASP 16 HB2 -0.02 0.11 -0.03 -0.04 2.71 2.73 3f8hB1 ASP 16 HB3 -0.01 0.01 0.21 -0.04 2.70 2.86 3f8hB1 THR 17 H -0.00 0.33 0.06 -0.55 8.28 8.12 3f8hB1 THR 17 HA 0.06 0.12 0.30 -0.75 4.39 4.11 3f8hB1 THR 17 HB 0.11 -0.00 0.06 -0.04 4.32 4.44 3f8hB1 THR 17 HG23 0.02 0.04 -0.04 -0.04 1.22 1.20 3f8hB1 ASP 18 H 0.02 0.03 -0.28 -0.55 8.40 7.63 3f8hB1 ASP 18 HA 0.04 0.08 0.24 -0.75 4.63 4.23 3f8hB1 ASP 18 HB2 0.01 -0.03 -0.00 -0.04 2.71 2.65 3f8hB1 ASP 18 HB3 0.02 0.01 -0.04 -0.04 2.70 2.65 3f8hB1 GLY 19 H 0.01 0.08 -0.33 -0.55 8.43 7.65 3f8hB1 GLY 19 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 3f8hB1 GLY 19 HA3 0.00 0.05 0.19 -0.51 4.01 3.75 3f8hB1 LEU 21 HA -0.04 -0.12 0.29 -0.75 4.35 3.72 3f8hB1 LEU 21 HB2 0.05 0.07 0.08 -0.04 1.64 1.80 3f8hB1 LEU 21 HB3 0.04 -0.10 -0.02 -0.04 1.64 1.52 3f8hB1 LEU 21 HG 0.19 0.14 0.08 -0.04 1.64 2.01 3f8hB1 LEU 21 HD13 0.10 -0.04 -0.10 -0.04 0.93 0.86 3f8hB1 LEU 21 HD23 0.18 -0.05 0.01 -0.04 0.89 0.99 3f8hB1 ALA 22 H 0.01 0.54 -1.17 -0.55 8.40 7.24 3f8hB1 ALA 22 HA -0.01 -0.01 0.40 -0.75 4.34 3.97 3f8hB1 ALA 22 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 3f8hB1 CYS 23 H -0.01 0.25 -0.04 -0.55 8.50 8.15 3f8hB1 CYS 23 HA -0.05 0.12 0.60 -0.75 4.58 4.49 3f8hB1 CYS 23 HB2 0.04 0.03 -0.03 -0.04 2.97 2.96 3f8hB1 CYS 23 HB3 -0.11 -0.12 0.10 -0.04 2.97 2.80 3f8hB1 LEU 24 H -0.08 0.52 -0.41 -0.55 8.37 7.85 3f8hB1 LEU 24 HA -0.14 0.11 0.96 -0.75 4.35 4.53 3f8hB1 LEU 24 HB2 -0.15 0.07 0.01 -0.04 1.64 1.53 3f8hB1 LEU 24 HB3 -0.20 -0.03 0.05 -0.04 1.64 1.41 3f8hB1 LEU 24 HG -0.23 0.02 -0.07 -0.04 1.64 1.32 3f8hB1 LEU 24 HD13 -1.01 -0.02 -0.07 -0.04 0.93 -0.21 3f8hB1 LEU 24 HD23 -0.34 -0.02 -0.25 -0.04 0.89 0.24 3f8hB1 SER 25 H -0.08 0.60 0.19 -0.55 8.46 8.62 3f8hB1 SER 25 HA -0.04 0.15 0.58 -0.75 4.49 4.43 3f8hB1 SER 25 HB2 -0.02 -0.08 0.07 -0.04 3.95 3.88 3f8hB1 SER 25 HB3 -0.04 0.09 -0.11 -0.04 3.93 3.83 3f8hB1 GLU 26 H -0.01 0.18 0.16 -0.55 8.60 8.37 3f8hB1 GLU 26 HA -0.01 0.10 0.43 -0.75 4.29 4.06 3f8hB1 GLU 26 HB2 -0.00 -0.01 0.12 -0.04 2.09 2.16 3f8hB1 GLU 26 HB3 0.00 -0.01 0.11 -0.04 1.99 2.06 3f8hB1 GLU 26 HG2 -0.01 0.03 0.11 -0.04 2.34 2.43 3f8hB1 GLU 26 HG3 -0.00 0.02 0.07 -0.04 2.34 2.38 3f8hB1 ASP 27 H -0.01 0.05 -0.34 -0.55 8.40 7.56 3f8hB1 ASP 27 HA 0.01 0.18 0.70 -0.75 4.63 4.76 3f8hB1 ASP 27 HB2 0.01 0.04 0.13 -0.04 2.71 2.84 3f8hB1 ASP 27 HB3 0.00 -0.02 -0.02 -0.04 2.70 2.63 3f8hB1 VAL 28 H -0.01 0.33 -0.49 -0.55 8.24 7.52 3f8hB1 VAL 28 HA -0.01 0.11 0.26 -0.75 4.13 3.74 3f8hB1 VAL 28 HB -0.08 0.13 0.10 -0.04 2.12 2.23 3f8hB1 VAL 28 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 3f8hB1 VAL 28 HG23 -0.09 -0.03 -0.38 -0.04 0.95 0.41 3f8hB1 ALA 29 H 0.05 0.54 0.21 -0.55 8.40 8.66 3f8hB1 ALA 29 HA 0.05 0.17 0.88 -0.75 4.34 4.69 3f8hB1 ALA 29 HB3 0.09 -0.01 0.12 -0.04 1.41 1.57 3f8hB1 HIS 30 H 0.13 0.82 0.26 -0.55 8.41 9.08 3f8hB1 HIS 30 HA 0.07 0.15 0.84 -0.75 4.63 4.95 3f8hB1 HIS 30 HB2 0.20 -0.02 -0.04 -0.04 3.26 3.36 3f8hB1 HIS 30 HB3 0.02 0.05 0.22 -0.04 3.20 3.45 3f8hB1 HIS 30 HD2 -0.37 -0.01 -0.08 -0.04 6.97 6.47 3f8hB1 HIS 30 HE1 -0.28 -0.02 -0.13 -0.04 7.75 7.28 3f8hB1 HIS 31 H 0.29 0.74 0.35 -0.55 8.41 9.25 3f8hB1 HIS 31 HA -0.12 0.08 0.68 -0.75 4.63 4.50 3f8hB1 HIS 31 HB2 -0.10 -0.00 0.32 -0.04 3.26 3.44 3f8hB1 HIS 31 HB3 -0.10 0.02 0.01 -0.04 3.20 3.09 3f8hB1 HIS 31 HD2 -0.01 0.18 -0.24 -0.04 6.97 6.85 3f8hB1 HIS 31 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.62 3f8hB1 VAL 32 H -0.28 0.62 0.23 -0.55 8.24 8.26 3f8hB1 VAL 32 HA -0.25 -0.01 0.41 -0.75 4.13 3.53 3f8hB1 VAL 32 HB -0.15 -0.10 0.13 -0.04 2.12 1.96 3f8hB1 VAL 32 HG13 0.06 0.04 -0.10 -0.04 0.97 0.93 3f8hB1 VAL 32 HG23 -0.64 0.03 0.01 -0.04 0.95 0.30 3f8hB1 ASN 33 H -0.01 0.12 0.20 -0.55 8.53 8.29 3f8hB1 ASN 33 HA -0.07 0.03 0.60 -0.75 4.76 4.56 3f8hB1 ASN 33 HB2 -0.12 0.26 0.20 -0.04 2.88 3.18 3f8hB1 ASN 33 HB3 -0.24 -0.04 0.10 -0.04 2.79 2.57 3f8hB1 ASN 33 HD21 -0.76 0.16 0.09 -0.04 7.03 6.48 3f8hB1 ASN 33 HD22 -1.36 -0.02 -0.10 -0.04 7.74 6.22 3f8hB1 GLU 34 H -0.04 0.14 0.25 -0.55 8.60 8.41 3f8hB1 GLU 34 HA -0.02 -0.00 0.37 -0.75 4.29 3.88 3f8hB1 GLU 34 HB2 -0.05 0.18 -0.06 -0.04 2.09 2.12 3f8hB1 GLU 34 HB3 -0.02 -0.00 0.22 -0.04 1.99 2.16 3f8hB1 GLU 34 HG2 -0.13 -0.04 -0.05 -0.04 2.34 2.08 3f8hB1 GLU 34 HG3 -0.05 -0.09 0.03 -0.04 2.34 2.19 3f8hB1 GLY 35 H -0.04 0.49 -0.54 -0.55 8.43 7.79 3f8hB1 GLY 35 HA2 -0.02 0.16 0.80 -0.51 4.01 4.44 3f8hB1 GLY 35 HA3 -0.03 -0.06 0.21 -0.51 4.01 3.62 3f8hB1 ASN 36 H -0.06 0.09 0.12 -0.55 8.53 8.13 3f8hB1 ASN 36 HA -0.07 0.18 0.74 -0.75 4.76 4.86 3f8hB1 ASN 36 HB2 -0.07 0.01 -0.08 -0.04 2.88 2.70 3f8hB1 ASN 36 HB3 -0.07 -0.03 0.12 -0.04 2.79 2.77 3f8hB1 ASN 36 HD21 -0.02 0.02 -0.09 -0.04 7.03 6.90 3f8hB1 ASN 36 HD22 -0.04 0.05 -0.11 -0.04 7.74 7.61 3f8hB1 ILE 37 H -0.13 0.15 0.17 -0.55 8.25 7.89 3f8hB1 ILE 37 HA -0.31 0.26 0.82 -0.75 4.18 4.20 3f8hB1 ILE 37 HB -0.19 -0.03 0.14 -0.04 1.89 1.77 3f8hB1 ILE 37 HG12 -1.10 0.02 -0.10 -0.04 1.49 0.27 3f8hB1 ILE 37 HG13 -0.28 -0.04 -0.09 -0.04 1.21 0.75 3f8hB1 ILE 37 HG23 -0.31 -0.01 -0.26 -0.04 0.93 0.31 3f8hB1 ILE 37 HD13 -0.19 0.00 -0.03 -0.04 0.88 0.62 3f8hB1 ARG 38 H -0.15 0.85 0.38 -0.55 8.46 8.99 3f8hB1 ARG 38 HA -0.03 0.10 0.85 -0.75 4.34 4.51 3f8hB1 ARG 38 HB2 -0.04 0.01 0.16 -0.04 1.90 1.99 3f8hB1 ARG 38 HB3 0.05 -0.01 -0.05 -0.04 1.80 1.75 3f8hB1 ARG 38 HG2 -0.02 0.00 -0.08 -0.04 1.67 1.53 3f8hB1 ARG 38 HG3 -0.13 -0.02 -0.26 -0.04 1.67 1.23 3f8hB1 ARG 38 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.14 3f8hB1 ARG 38 HD3 -0.27 0.01 -0.04 -0.04 3.22 2.88 3f8hB1 VAL 39 H 0.01 0.16 0.19 -0.55 8.24 8.05 3f8hB1 VAL 39 HA 0.04 0.41 1.14 -0.75 4.13 4.96 3f8hB1 VAL 39 HB 0.01 -0.06 0.13 -0.04 2.12 2.16 3f8hB1 VAL 39 HG13 0.02 0.03 -0.15 -0.04 0.97 0.82 3f8hB1 VAL 39 HG23 -0.01 0.00 -0.14 -0.04 0.95 0.76 3f8hB1 GLY 40 H 0.05 0.81 0.21 -0.55 8.43 8.96 3f8hB1 GLY 40 HA2 0.03 0.21 0.41 -0.51 4.01 4.15 3f8hB1 GLY 40 HA3 0.05 0.06 0.59 -0.51 4.01 4.20 3f8hB1 LYS 41 H 0.04 0.25 0.22 -0.55 8.42 8.39 3f8hB1 LYS 41 HA 0.12 0.12 0.37 -0.75 4.32 4.18 3f8hB1 LYS 41 HB2 0.04 -0.02 0.11 -0.04 1.87 1.95 3f8hB1 LYS 41 HB3 0.06 0.04 0.02 -0.04 1.79 1.87 3f8hB1 LYS 41 HG2 -0.03 0.03 -0.03 -0.04 1.46 1.39 3f8hB1 LYS 41 HG3 -0.00 0.00 -0.00 -0.04 1.46 1.42 3f8hB1 LYS 41 HD2 0.01 -0.09 -0.03 -0.04 1.69 1.55 3f8hB1 LYS 41 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 3f8hB1 LYS 41 HE2 -0.04 0.15 -0.04 -0.04 2.99 3.01 3f8hB1 LYS 41 HE3 -0.02 -0.14 -0.24 -0.04 2.99 2.55 3f8hB1 GLU 42 H 0.07 0.12 -0.04 -0.55 8.60 8.20 3f8hB1 GLU 42 HA 0.08 0.12 0.55 -0.75 4.29 4.28 3f8hB1 GLU 42 HB2 0.05 0.01 0.11 -0.04 2.09 2.22 3f8hB1 GLU 42 HB3 0.05 0.05 0.03 -0.04 1.99 2.08 3f8hB1 GLU 42 HG2 0.04 0.04 0.05 -0.04 2.34 2.43 3f8hB1 GLU 42 HG3 0.04 -0.06 0.07 -0.04 2.34 2.35 3f8hB1 LYS 43 H 0.10 0.18 -0.27 -0.55 8.42 7.88 3f8hB1 LYS 43 HA 0.10 0.06 0.33 -0.75 4.32 4.06 3f8hB1 LYS 43 HB2 0.12 0.19 -0.16 -0.04 1.87 1.99 3f8hB1 LYS 43 HB3 0.12 -0.02 -0.10 -0.04 1.79 1.74 3f8hB1 LYS 43 HG2 0.06 -0.02 -0.00 -0.04 1.46 1.46 3f8hB1 LYS 43 HG3 0.06 0.01 0.03 -0.04 1.46 1.52 3f8hB1 LYS 43 HD2 0.04 -0.04 0.07 -0.04 1.69 1.72 3f8hB1 LYS 43 HD3 0.04 -0.01 0.02 -0.04 1.68 1.68 3f8hB1 LYS 43 HE2 0.03 0.04 0.07 -0.04 2.99 3.08 3f8hB1 LYS 43 HE3 0.01 -0.01 0.07 -0.04 2.99 3.03 3f8hB1 PHE 44 H 0.26 0.30 -0.29 -0.55 8.34 8.06 3f8hB1 PHE 44 HA 0.16 0.03 0.33 -0.75 4.62 4.39 3f8hB1 PHE 44 HB2 0.05 0.09 0.02 -0.04 3.15 3.27 3f8hB1 PHE 44 HB3 0.07 0.06 0.08 -0.04 3.06 3.23 3f8hB1 PHE 44 HD2 -0.03 0.02 -0.15 -0.04 7.28 7.09 3f8hB1 PHE 44 HE2 -0.23 0.02 -0.09 -0.04 7.38 7.04 3f8hB1 PHE 44 HZ 0.18 0.00 -0.11 -0.04 7.32 7.36 3f8hB1 ALA 45 H 0.23 0.55 -0.19 -0.55 8.40 8.44 3f8hB1 ALA 45 HA 0.17 0.06 0.35 -0.75 4.34 4.16 3f8hB1 ALA 45 HB3 0.11 0.03 0.11 -0.04 1.41 1.61 3f8hB1 ALA 46 H 0.11 0.44 -0.21 -0.55 8.40 8.20 3f8hB1 ALA 46 HA 0.06 0.02 0.45 -0.75 4.34 4.11 3f8hB1 ALA 46 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 3f8hB1 PHE 47 H 0.18 0.46 -0.27 -0.55 8.34 8.15 3f8hB1 PHE 47 HA 0.03 -0.03 0.34 -0.75 4.62 4.21 3f8hB1 PHE 47 HB2 -0.00 0.02 0.09 -0.04 3.15 3.22 3f8hB1 PHE 47 HB3 -0.28 0.14 0.16 -0.04 3.06 3.04 3f8hB1 PHE 47 HD2 -0.09 0.03 -0.15 -0.04 7.28 7.03 3f8hB1 PHE 47 HE2 0.06 -0.01 -0.07 -0.04 7.38 7.31 3f8hB1 PHE 47 HZ 0.12 -0.03 -0.05 -0.04 7.32 7.32 3f8hB1 CYS 48 H 0.05 0.55 -0.12 -0.55 8.50 8.43 3f8hB1 CYS 48 HA 0.05 0.02 0.36 -0.75 4.58 4.26 3f8hB1 CYS 48 HB2 0.07 0.07 0.16 -0.04 2.97 3.23 3f8hB1 CYS 48 HB3 0.05 -0.03 0.02 -0.04 2.97 2.96 3f8hB1 ALA 49 H 0.04 0.45 -0.21 -0.55 8.40 8.13 3f8hB1 ALA 49 HA 0.01 0.01 0.40 -0.75 4.34 4.01 3f8hB1 ALA 49 HB3 0.03 -0.01 0.09 -0.04 1.41 1.48 3f8hB1 HIS 50 H 0.05 0.42 -0.33 -0.55 8.41 8.00 3f8hB1 HIS 50 HA -0.04 -0.03 0.26 -0.75 4.63 4.07 3f8hB1 HIS 50 HB2 -0.10 -0.01 0.10 -0.04 3.26 3.21 3f8hB1 HIS 50 HB3 -0.30 0.23 0.19 -0.04 3.20 3.28 3f8hB1 HIS 50 HD2 -0.21 0.03 0.04 -0.04 6.97 6.78 3f8hB1 HIS 50 HE1 0.00 -0.07 0.07 -0.04 7.75 7.71 3f8hB1 SER 52 HA -0.01 -0.02 0.37 -0.75 4.49 4.08 3f8hB1 SER 52 HB2 -0.02 -0.04 0.13 -0.04 3.95 3.98 3f8hB1 SER 52 HB3 -0.00 0.08 0.15 -0.04 3.93 4.13 3f8hB1 HIS 53 H -0.00 0.44 -1.39 -0.55 8.41 6.92 3f8hB1 HIS 53 HA -0.09 0.01 0.54 -0.75 4.63 4.35 3f8hB1 HIS 53 HB2 -0.09 -0.04 0.08 -0.04 3.26 3.17 3f8hB1 HIS 53 HB3 -0.22 0.16 0.20 -0.04 3.20 3.30 3f8hB1 HIS 53 HD2 -0.22 0.03 -0.12 -0.04 6.97 6.62 3f8hB1 HIS 53 HE1 -0.06 -0.05 -0.01 -0.04 7.75 7.58 3f8hB1 CYS 54 H -0.24 0.44 0.38 -0.55 8.50 8.53 3f8hB1 CYS 54 HA -0.45 0.05 0.57 -0.75 4.58 4.00 3f8hB1 CYS 54 HB2 -0.85 0.04 0.06 -0.04 2.97 2.18 3f8hB1 CYS 54 HB3 -1.16 -0.10 0.01 -0.04 2.97 1.69 3f8hB1 TYR 55 H -0.06 0.31 -0.09 -0.55 8.29 7.89 3f8hB1 TYR 55 HA 0.18 0.19 1.13 -0.75 4.56 5.30 3f8hB1 TYR 55 HB2 0.07 0.04 -0.13 -0.04 3.06 2.99 3f8hB1 TYR 55 HB3 0.22 -0.01 -0.12 -0.04 2.98 3.02 3f8hB1 TYR 55 HD2 0.11 0.06 -0.17 -0.04 7.15 7.10 3f8hB1 TYR 55 HE2 -0.29 -0.01 -0.11 -0.04 6.85 6.40 3f8hB1 LYS 56 H 0.21 0.54 0.32 -0.55 8.42 8.94 3f8hB1 LYS 56 HA 0.03 0.20 0.78 -0.75 4.32 4.58 3f8hB1 LYS 56 HB2 0.01 0.08 0.06 -0.04 1.87 1.98 3f8hB1 LYS 56 HB3 0.04 -0.07 0.19 -0.04 1.79 1.90 3f8hB1 LYS 56 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 3f8hB1 LYS 56 HG3 -0.00 -0.05 -0.17 -0.04 1.46 1.19 3f8hB1 GLU 57 H 0.00 0.29 0.12 -0.55 8.60 8.46 3f8hB1 GLU 57 HA 0.03 0.33 1.15 -0.75 4.29 5.05 3f8hB1 GLU 57 HB2 0.28 0.01 -0.07 -0.04 2.09 2.26 3f8hB1 GLU 57 HB3 0.27 -0.02 -0.11 -0.04 1.99 2.09 3f8hB1 GLU 57 HG2 0.14 0.04 -0.28 -0.04 2.34 2.20 3f8hB1 GLU 57 HG3 0.22 -0.11 -0.59 -0.04 2.34 1.82 3f8hB1 GLU 58 H 0.06 0.73 0.41 -0.55 8.60 9.25 3f8hB1 GLU 58 HA 0.14 0.15 0.64 -0.75 4.29 4.47 3f8hB1 GLU 58 HB2 0.02 -0.05 0.06 -0.04 2.09 2.08 3f8hB1 GLU 58 HB3 0.03 0.02 0.02 -0.04 1.99 2.02 3f8hB1 GLU 58 HG2 0.01 -0.02 -0.31 -0.04 2.34 1.98 3f8hB1 GLU 58 HG3 0.00 -0.06 -0.02 -0.04 2.34 2.22 3f8hB1 LEU 59 H 0.11 0.18 0.14 -0.55 8.37 8.25 3f8hB1 LEU 59 HA 0.03 0.34 0.94 -0.75 4.35 4.91 3f8hB1 LEU 59 HB2 -0.14 -0.02 0.07 -0.04 1.64 1.51 3f8hB1 LEU 59 HB3 -0.29 0.03 -0.01 -0.04 1.64 1.34 3f8hB1 LEU 59 HG 0.08 -0.03 -0.09 -0.04 1.64 1.56 3f8hB1 LEU 59 HD13 -0.74 0.00 -0.09 -0.04 0.93 0.06 3f8hB1 LEU 59 HD23 -0.14 0.00 -0.24 -0.04 0.89 0.47 3f8hB1 THR 60 H 0.02 0.63 0.39 -0.55 8.28 8.78 3f8hB1 THR 60 HA -0.02 0.18 0.80 -0.75 4.39 4.60 3f8hB1 THR 60 HB -0.00 -0.11 0.13 -0.04 4.32 4.30 3f8hB1 THR 60 HG23 0.00 0.02 -0.21 -0.04 1.22 0.99 3f8hB1 ASP 61 H -0.01 0.15 0.09 -0.55 8.40 8.08 3f8hB1 ASP 61 HA -0.02 0.05 0.26 -0.75 4.63 4.16 3f8hB1 ASP 61 HB2 0.01 0.11 0.02 -0.04 2.71 2.81 3f8hB1 ASP 61 HB3 -0.01 0.04 0.11 -0.04 2.70 2.81 3f8hB1 VAL 63 HA -0.18 -0.13 0.24 -0.75 4.13 3.31 3f8hB1 VAL 63 HB -0.31 -0.01 0.30 -0.04 2.12 2.05 3f8hB1 VAL 63 HG13 -0.87 -0.03 -0.21 -0.04 0.97 -0.18 3f8hB1 VAL 63 HG23 -0.14 0.02 -0.20 -0.04 0.95 0.59 3f8hB1 ILE 64 H -0.13 0.11 0.11 -0.55 8.25 7.79 3f8hB1 ILE 64 HA 0.04 0.19 1.03 -0.75 4.18 4.69 3f8hB1 ILE 64 HB -0.01 -0.06 0.16 -0.04 1.89 1.94 3f8hB1 ILE 64 HG12 0.17 0.02 -0.05 -0.04 1.49 1.59 3f8hB1 ILE 64 HG13 0.02 0.01 -0.15 -0.04 1.21 1.05 3f8hB1 ILE 64 HG23 0.05 0.03 -0.01 -0.04 0.93 0.96 3f8hB1 ILE 64 HD13 0.10 -0.01 -0.08 -0.04 0.88 0.84 3f8hB1 PHE 65 H 0.24 0.52 0.24 -0.55 8.34 8.79 3f8hB1 PHE 65 HA -0.00 -0.01 0.43 -0.75 4.62 4.28 3f8hB1 PHE 65 HB2 0.05 -0.03 0.07 -0.04 3.15 3.20 3f8hB1 PHE 65 HB3 0.01 0.11 0.04 -0.04 3.06 3.17 3f8hB1 PHE 65 HD2 -0.01 0.06 -0.20 -0.04 7.28 7.09 3f8hB1 PHE 65 HE2 -0.02 -0.02 -0.12 -0.04 7.38 7.17 3f8hB1 PHE 65 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 3f8hB1 ALA 66 H 0.09 0.05 0.15 -0.55 8.40 8.14 3f8hB1 ALA 66 HA 0.07 0.14 0.57 -0.75 4.34 4.36 3f8hB1 ALA 66 HB3 0.09 -0.02 -0.02 -0.04 1.41 1.41 3f8hB1 THR 67 H 0.10 0.65 0.31 -0.55 8.28 8.78 3f8hB1 THR 67 HA 0.25 0.24 0.89 -0.75 4.39 5.01 3f8hB1 THR 67 HB 0.08 0.07 -0.07 -0.04 4.32 4.36 3f8hB1 THR 67 HG23 -0.16 0.01 -0.18 -0.04 1.22 0.85 3f8hB1 PRO 68 HA 0.08 0.34 0.85 -0.51 4.44 5.19 3f8hB1 PRO 68 HB2 -0.02 -0.02 0.10 -0.04 2.28 2.30 3f8hB1 PRO 68 HB3 -0.18 0.08 0.09 -0.04 2.02 1.97 3f8hB1 PRO 68 HG2 0.08 -0.00 0.03 -0.04 2.03 2.10 3f8hB1 PRO 68 HG3 0.10 0.05 0.05 -0.04 2.03 2.19 3f8hB1 PRO 68 HD2 0.15 0.10 0.21 -0.04 3.68 4.10 3f8hB1 PRO 68 HD3 0.30 0.20 0.17 -0.04 3.65 4.28 3f8hB1 ASP 69 H 0.15 0.22 -0.22 -0.55 8.40 8.00 3f8hB1 ASP 69 HA 0.20 0.10 0.81 -0.75 4.63 4.98 3f8hB1 ASP 69 HB2 0.07 0.11 -0.28 -0.04 2.71 2.57 3f8hB1 ASP 69 HB3 0.08 0.02 0.05 -0.04 2.70 2.81 3f8hB1 ALA 70 H 0.25 0.21 0.15 -0.55 8.40 8.46 3f8hB1 ALA 70 HA -0.10 0.07 0.46 -0.75 4.34 4.02 3f8hB1 ALA 70 HB3 0.13 0.01 0.12 -0.04 1.41 1.63 3f8hB1 THR 71 H 0.06 0.01 -0.43 -0.55 8.28 7.37 3f8hB1 THR 71 HA 0.01 0.13 0.61 -0.75 4.39 4.38 3f8hB1 THR 71 HB 0.02 0.08 0.28 -0.04 4.32 4.66 3f8hB1 THR 71 HG23 0.02 -0.03 0.04 -0.04 1.22 1.22 3f8hB1 ARG 72 H 0.03 0.54 -0.27 -0.55 8.46 8.22 3f8hB1 ARG 72 HA 0.08 0.31 1.01 -0.75 4.34 4.99 3f8hB1 ARG 72 HB2 0.08 -0.03 0.07 -0.04 1.90 1.98 3f8hB1 ARG 72 HB3 0.10 0.04 0.14 -0.04 1.80 2.05 3f8hB1 ARG 72 HG2 0.04 -0.21 -0.42 -0.04 1.67 1.05 3f8hB1 ARG 72 HG3 0.05 -0.02 -0.05 -0.04 1.67 1.60 3f8hB1 ARG 72 HD2 0.04 0.22 0.22 -0.04 3.22 3.67 3f8hB1 ARG 72 HD3 0.02 -0.07 -0.02 -0.04 3.22 3.11 3f8hB1 ALA 73 H 0.19 0.55 0.37 -0.55 8.40 8.96 3f8hB1 ALA 73 HA 0.14 0.16 0.53 -0.75 4.34 4.42 3f8hB1 ALA 73 HB3 0.04 0.02 -0.03 -0.04 1.41 1.40 3f8hB1 ALA 74 H 0.23 0.34 0.24 -0.55 8.40 8.66 3f8hB1 ALA 74 HA 0.09 0.28 0.92 -0.75 4.34 4.89 3f8hB1 ALA 74 HB3 0.06 0.01 0.01 -0.04 1.41 1.46 3f8hB1 ALA 75 H 0.05 0.66 0.46 -0.55 8.40 9.02 3f8hB1 ALA 75 HA 0.28 0.30 0.97 -0.75 4.34 5.13 3f8hB1 ALA 75 HB3 0.37 -0.01 -0.01 -0.04 1.41 1.73 3f8hB1 GLU 76 H 0.11 0.79 0.41 -0.55 8.60 9.36 3f8hB1 GLU 76 HA -0.13 0.12 0.97 -0.75 4.29 4.50 3f8hB1 GLU 76 HB2 0.26 -0.09 0.07 -0.04 2.09 2.29 3f8hB1 GLU 76 HB3 0.10 0.02 0.17 -0.04 1.99 2.23 3f8hB1 GLU 76 HG2 -0.05 0.06 0.10 -0.04 2.34 2.42 3f8hB1 GLU 76 HG3 -0.07 0.07 0.24 -0.04 2.34 2.54 3f8hB1 TYR 77 H -0.45 0.62 0.35 -0.55 8.29 8.26 3f8hB1 TYR 77 HA -0.09 0.32 0.56 -0.75 4.56 4.60 3f8hB1 TYR 77 HB2 -0.18 -0.00 0.06 -0.04 3.06 2.89 3f8hB1 TYR 77 HB3 -0.23 0.18 -0.34 -0.04 2.98 2.55 3f8hB1 TYR 77 HD2 -0.21 0.04 -0.57 -0.04 7.15 6.37 3f8hB1 TYR 77 HE2 -0.08 -0.03 -0.26 -0.04 6.85 6.44 3f8hB1 THR 78 H 0.10 0.71 0.34 -0.55 8.28 8.88 3f8hB1 THR 78 HA 0.01 0.17 1.01 -0.75 4.39 4.83 3f8hB1 THR 78 HB 0.03 -0.07 0.02 -0.04 4.32 4.25 3f8hB1 THR 78 HG23 0.03 -0.01 -0.25 -0.04 1.22 0.95 3f8hB1 VAL 79 H 0.05 0.71 0.29 -0.55 8.24 8.74 3f8hB1 VAL 79 HA 0.09 0.17 0.90 -0.75 4.13 4.54 3f8hB1 VAL 79 HB 0.07 -0.04 0.08 -0.04 2.12 2.19 3f8hB1 VAL 79 HG13 0.10 -0.00 -0.27 -0.04 0.97 0.76 3f8hB1 VAL 79 HG23 0.05 0.00 -0.16 -0.04 0.95 0.80 3f8hB1 ASN 80 H 0.04 0.72 0.35 -0.55 8.53 9.10 3f8hB1 ASN 80 HA -0.04 0.23 1.12 -0.75 4.76 5.31 3f8hB1 ASN 80 HB2 -0.01 -0.01 0.19 -0.04 2.88 3.00 3f8hB1 ASN 80 HB3 -0.04 0.02 0.07 -0.04 2.79 2.79 3f8hB1 ASN 80 HD21 0.02 -0.12 -0.14 -0.04 7.03 6.74 3f8hB1 ASN 80 HD22 0.02 0.38 0.01 -0.04 7.74 8.11 3f8hB1 GLY 81 H -0.49 0.70 0.37 -0.55 8.43 8.46 3f8hB1 GLY 81 HA2 -0.20 0.26 0.93 -0.51 4.01 4.48 3f8hB1 GLY 81 HA3 -0.63 -0.04 0.29 -0.51 4.01 3.12 3f8hB1 THR 82 H -0.04 0.61 0.38 -0.55 8.28 8.68 3f8hB1 THR 82 HA 0.07 0.40 0.82 -0.75 4.39 4.91 3f8hB1 THR 82 HB 0.05 -0.05 0.09 -0.04 4.32 4.36 3f8hB1 THR 82 HG23 0.07 0.03 -0.23 -0.04 1.22 1.05 3f8hB1 TYR 83 H 0.42 0.63 0.09 -0.55 8.29 8.88 3f8hB1 TYR 83 HA 0.41 0.18 0.69 -0.75 4.56 5.08 3f8hB1 TYR 83 HB2 0.47 0.06 0.02 -0.04 3.06 3.58 3f8hB1 TYR 83 HB3 0.18 -0.26 0.25 -0.04 2.98 3.12 3f8hB1 TYR 83 HD2 0.06 0.14 -0.00 -0.04 7.15 7.31 3f8hB1 TYR 83 HE2 -0.00 0.14 -0.19 -0.04 6.85 6.75 3f8hB1 LEU 84 H 0.15 0.58 0.32 -0.55 8.37 8.88 3f8hB1 LEU 84 HA -0.04 -0.02 0.39 -0.75 4.35 3.93 3f8hB1 LEU 84 HB2 -0.15 0.21 -0.12 -0.04 1.64 1.53 3f8hB1 LEU 84 HB3 -0.11 -0.05 -0.03 -0.04 1.64 1.41 3f8hB1 LEU 84 HG 0.07 0.04 -0.13 -0.04 1.64 1.57 3f8hB1 LEU 84 HD13 -0.04 0.02 -0.28 -0.04 0.93 0.59 3f8hB1 LEU 84 HD23 0.00 -0.04 -0.13 -0.04 0.89 0.69 3f8hB1 ALA 85 H -0.25 0.47 0.16 -0.55 8.40 8.23 3f8hB1 ALA 85 HA -0.27 0.02 0.76 -0.75 4.34 4.10 3f8hB1 ALA 85 HB3 -0.51 0.05 -0.09 -0.04 1.41 0.82 3f8hB1 THR 86 H -0.17 0.10 0.15 -0.55 8.28 7.81 3f8hB1 THR 86 HA -0.16 0.07 0.30 -0.75 4.39 3.84 3f8hB1 THR 86 HB -0.01 -0.00 0.08 -0.04 4.32 4.35 3f8hB1 THR 86 HG23 0.09 0.06 -0.31 -0.04 1.22 1.02 3f8hB1 ASP 87 H 0.40 0.21 0.12 -0.55 8.40 8.58 3f8hB1 ASP 87 HA 0.14 0.10 0.72 -0.75 4.63 4.84 3f8hB1 ASP 87 HB2 0.20 0.07 0.08 -0.04 2.71 3.02 3f8hB1 ASP 87 HB3 0.29 -0.05 0.08 -0.04 2.70 2.97 3f8hB1 GLU 88 H 0.16 0.18 0.09 -0.55 8.60 8.49 3f8hB1 GLU 88 HA 0.10 -0.03 0.30 -0.75 4.29 3.91 3f8hB1 GLY 89 H 0.09 0.13 0.17 -0.55 8.43 8.27 3f8hB1 GLY 89 HA2 0.07 -0.05 0.35 -0.51 4.01 3.87 3f8hB1 GLY 89 HA3 0.08 0.12 0.62 -0.51 4.01 4.32 3f8hB1 LEU 90 H 0.17 0.64 -0.13 -0.55 8.37 8.51 3f8hB1 LEU 90 HA 0.19 0.11 0.79 -0.75 4.35 4.70 3f8hB1 LEU 90 HB2 0.36 0.09 0.06 -0.04 1.64 2.12 3f8hB1 LEU 90 HB3 0.49 -0.02 0.08 -0.04 1.64 2.15 3f8hB1 LEU 90 HG 0.18 0.04 -0.30 -0.04 1.64 1.52 3f8hB1 LEU 90 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.91 3f8hB1 LEU 90 HD23 0.25 0.01 -0.06 -0.04 0.89 1.04 3f8hB1 PRO 91 HA 0.09 -0.00 0.36 -0.51 4.44 4.39 3f8hB1 PRO 91 HB2 0.08 0.13 -0.16 -0.04 2.28 2.30 3f8hB1 PRO 91 HB3 0.03 -0.02 0.04 -0.04 2.02 2.03 3f8hB1 PRO 91 HG2 -0.11 0.09 -0.01 -0.04 2.03 1.96 3f8hB1 PRO 91 HG3 0.03 0.01 0.04 -0.04 2.03 2.07 3f8hB1 PRO 91 HD2 0.19 0.09 0.08 -0.04 3.68 4.01 3f8hB1 PRO 91 HD3 0.19 0.09 0.19 -0.04 3.65 4.08 3f8hB1 GLU 92 H 0.05 0.04 0.13 -0.55 8.60 8.28 3f8hB1 GLU 92 HA -0.01 0.00 0.45 -0.75 4.29 3.97 3f8hB1 GLU 92 HB2 0.01 -0.04 0.13 -0.04 2.09 2.15 3f8hB1 GLU 92 HB3 -0.02 0.00 0.00 -0.04 1.99 1.93 3f8hB1 GLU 92 HG2 -0.03 -0.00 0.03 -0.04 2.34 2.29 3f8hB1 GLU 92 HG3 -0.07 0.08 0.09 -0.04 2.34 2.40 3f8hB1 ALA 93 H -0.27 0.05 0.16 -0.55 8.40 7.80 3f8hB1 ALA 93 HA -0.60 0.10 0.54 -0.75 4.34 3.62 3f8hB1 ALA 93 HB3 -0.82 0.05 -0.31 -0.04 1.41 0.29 3f8hB1 ARG 94 H -0.08 0.07 0.18 -0.55 8.46 8.07 3f8hB1 ARG 94 HA -0.07 0.16 0.45 -0.75 4.34 4.13 3f8hB1 ARG 94 HB2 -0.02 -0.01 0.20 -0.04 1.90 2.03 3f8hB1 ARG 94 HB3 -0.04 0.06 0.03 -0.04 1.80 1.81 3f8hB1 ARG 94 HG2 -0.02 0.06 -0.21 -0.04 1.67 1.46 3f8hB1 ARG 94 HG3 -0.00 -0.01 -0.01 -0.04 1.67 1.61 3f8hB1 ARG 94 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 3f8hB1 ARG 94 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.08 3f8hB1 GLN 95 H -0.04 0.40 0.20 -0.55 8.47 8.48 3f8hB1 GLN 95 HA 0.06 0.13 0.22 -0.75 4.36 4.01 3f8hB1 GLN 95 HB2 0.01 0.12 0.18 -0.04 2.15 2.42 3f8hB1 GLN 95 HB3 0.01 -0.04 0.11 -0.04 2.02 2.07 3f8hB1 GLN 95 HG2 -0.03 -0.08 -0.59 -0.04 2.40 1.66 3f8hB1 GLN 95 HG3 -0.02 -0.03 -0.10 -0.04 2.39 2.21 3f8hB1 GLN 95 HE21 -0.09 0.47 0.15 -0.04 6.97 7.45 3f8hB1 GLN 95 HE22 -0.07 -0.11 -0.10 -0.04 7.69 7.37 3f8hB1 GLN 96 H 0.13 -0.08 -0.07 -0.55 8.47 7.90 3f8hB1 GLN 96 HA 0.07 0.09 0.47 -0.75 4.36 4.24 3f8hB1 GLN 96 HB2 0.23 -0.12 -0.02 -0.04 2.15 2.20 3f8hB1 GLN 96 HB3 0.09 0.19 -0.06 -0.04 2.02 2.19 3f8hB1 GLN 96 HG2 0.02 0.16 0.09 -0.04 2.40 2.63 3f8hB1 GLN 96 HG3 0.04 0.01 0.02 -0.04 2.39 2.42 3f8hB1 GLN 96 HE21 0.08 0.32 0.18 -0.04 6.97 7.51 3f8hB1 GLN 96 HE22 0.03 0.40 0.17 -0.04 7.69 8.25 3f8hB1 SER 97 H 0.06 0.14 0.25 -0.55 8.46 8.36 3f8hB1 SER 97 HA -0.00 0.31 0.96 -0.75 4.49 5.00 3f8hB1 SER 97 HB2 0.01 0.01 0.13 -0.04 3.95 4.06 3f8hB1 SER 97 HB3 0.02 -0.05 0.20 -0.04 3.93 4.06 3f8hB1 TYR 98 H -0.31 0.73 0.36 -0.55 8.29 8.52 3f8hB1 TYR 98 HA 0.03 0.20 0.85 -0.75 4.56 4.88 3f8hB1 TYR 98 HB2 0.13 -0.06 -0.02 -0.04 3.06 3.07 3f8hB1 TYR 98 HB3 -0.02 0.08 -0.23 -0.04 2.98 2.77 3f8hB1 TYR 98 HD2 0.20 0.05 -0.39 -0.04 7.15 6.97 3f8hB1 TYR 98 HE2 0.20 -0.01 -0.43 -0.04 6.85 6.57 3f8hB1 LYS 99 H 0.21 0.26 0.15 -0.55 8.42 8.48 3f8hB1 LYS 99 HA 0.11 0.37 0.91 -0.75 4.32 4.95 3f8hB1 LYS 99 HB2 0.03 0.04 -0.16 -0.04 1.87 1.73 3f8hB1 LYS 99 HB3 0.06 -0.03 0.06 -0.04 1.79 1.84 3f8hB1 LYS 99 HG2 0.04 -0.04 -0.17 -0.04 1.46 1.24 3f8hB1 LYS 99 HG3 0.04 0.08 -0.02 -0.04 1.46 1.52 3f8hB1 LYS 99 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 3f8hB1 LYS 99 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 3f8hB1 LYS 99 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.87 3f8hB1 LYS 99 HE3 0.02 -0.01 -0.11 -0.04 2.99 2.85 3f8hB1 LEU 100 H 0.11 0.62 0.30 -0.55 8.37 8.86 3f8hB1 LEU 100 HA 0.09 0.18 0.96 -0.75 4.35 4.83 3f8hB1 LEU 100 HB2 0.22 -0.04 -0.30 -0.04 1.64 1.48 3f8hB1 LEU 100 HB3 0.09 -0.02 0.01 -0.04 1.64 1.68 3f8hB1 LEU 100 HG 0.10 0.25 -0.04 -0.04 1.64 1.91 3f8hB1 LEU 100 HD13 0.20 0.00 -0.01 -0.04 0.93 1.08 3f8hB1 LEU 100 HD23 -0.11 -0.03 -0.14 -0.04 0.89 0.57 3f8hB1 PRO 101 HA -0.04 0.22 0.88 -0.51 4.44 5.00 3f8hB1 PRO 101 HB2 -0.01 0.02 0.06 -0.04 2.28 2.30 3f8hB1 PRO 101 HB3 -0.01 0.05 0.16 -0.04 2.02 2.18 3f8hB1 PRO 101 HG2 0.03 -0.04 0.14 -0.04 2.03 2.12 3f8hB1 PRO 101 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 3f8hB1 PRO 101 HD2 0.06 0.03 0.30 -0.04 3.68 4.03 3f8hB1 PRO 101 HD3 0.04 0.17 0.21 -0.04 3.65 4.03 3f8hB1 ALA 102 H -0.22 0.72 0.50 -0.55 8.40 8.86 3f8hB1 ALA 102 HA -0.05 0.13 0.73 -0.75 4.34 4.40 3f8hB1 ALA 102 HB3 -0.22 -0.00 -0.03 -0.04 1.41 1.11 3f8hB1 GLY 103 H -0.10 0.63 0.42 -0.55 8.43 8.83 3f8hB1 GLY 103 HA2 -0.37 0.19 0.73 -0.51 4.01 4.05 3f8hB1 GLY 103 HA3 -0.14 0.00 0.50 -0.51 4.01 3.86 3f8hB1 SER 104 H -0.07 0.69 0.42 -0.55 8.46 8.95 3f8hB1 SER 104 HA -0.17 0.32 1.14 -0.75 4.49 5.02 3f8hB1 SER 104 HB2 0.41 -0.04 -0.00 -0.04 3.95 4.27 3f8hB1 SER 104 HB3 -0.50 0.02 -0.03 -0.04 3.93 3.37 3f8hB1 PHE 105 H -0.26 0.65 0.44 -0.55 8.34 8.61 3f8hB1 PHE 105 HA -0.00 0.26 1.08 -0.75 4.62 5.20 3f8hB1 PHE 105 HB2 -0.15 -0.04 0.15 -0.04 3.15 3.07 3f8hB1 PHE 105 HB3 -0.05 0.03 0.12 -0.04 3.06 3.11 3f8hB1 PHE 105 HD2 0.06 0.06 0.03 -0.04 7.28 7.38 3f8hB1 PHE 105 HE2 0.08 -0.01 -0.05 -0.04 7.38 7.35 3f8hB1 PHE 105 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.20 3f8hB1 PHE 106 H 0.31 0.66 0.39 -0.55 8.34 9.15 3f8hB1 PHE 106 HA -0.02 0.30 1.10 -0.75 4.62 5.25 3f8hB1 PHE 106 HB2 -0.03 -0.10 -0.09 -0.04 3.15 2.88 3f8hB1 PHE 106 HB3 -0.10 0.08 0.00 -0.04 3.06 3.00 3f8hB1 PHE 106 HD2 -0.13 0.04 -0.25 -0.04 7.28 6.90 3f8hB1 PHE 106 HE2 -0.29 0.02 -0.20 -0.04 7.38 6.87 3f8hB1 PHE 106 HZ -0.28 0.03 -0.16 -0.04 7.32 6.86 3f8hB1 ASP 107 H 0.09 0.43 0.39 -0.55 8.40 8.76 3f8hB1 ASP 107 HA 0.05 0.38 1.02 -0.75 4.63 5.33 3f8hB1 ASP 107 HB2 0.02 -0.13 0.10 -0.04 2.71 2.65 3f8hB1 ASP 107 HB3 0.02 0.06 0.07 -0.04 2.70 2.80 3f8hB1 LEU 108 H 0.02 0.69 0.25 -0.55 8.37 8.78 3f8hB1 LEU 108 HA -0.03 0.19 1.00 -0.75 4.35 4.76 3f8hB1 LEU 108 HB2 -0.03 0.06 -0.07 -0.04 1.64 1.56 3f8hB1 LEU 108 HB3 -0.05 -0.09 -0.21 -0.04 1.64 1.25 3f8hB1 LEU 108 HG -0.09 0.05 -0.46 -0.04 1.64 1.11 3f8hB1 LEU 108 HD13 -0.06 0.03 -0.46 -0.04 0.93 0.40 3f8hB1 LEU 108 HD23 -0.16 -0.00 -0.34 -0.04 0.89 0.35 3f8hB1 ARG 109 H -0.03 0.82 0.21 -0.55 8.46 8.91 3f8hB1 ARG 109 HA -0.01 0.08 0.75 -0.75 4.34 4.40 3f8hB1 ARG 109 HB2 -0.01 0.03 -0.08 -0.04 1.90 1.80 3f8hB1 ARG 109 HB3 -0.01 0.01 0.08 -0.04 1.80 1.84 3f8hB1 ARG 109 HG2 -0.01 0.01 -0.14 -0.04 1.67 1.50 3f8hB1 ARG 109 HG3 -0.00 -0.00 0.07 -0.04 1.67 1.69 3f8hB1 ARG 109 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 3f8hB1 ARG 109 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.18 3f8hB1 ASP 110 H -0.00 0.16 0.06 -0.55 8.40 8.08 3f8hB1 ASP 110 HA -0.00 0.03 0.33 -0.75 4.63 4.24 3f8hB1 ASP 110 HB2 -0.01 0.13 -0.24 -0.04 2.71 2.55 3f8hB1 ASP 110 HB3 -0.01 0.04 0.21 -0.04 2.70 2.90 3f8hB1 GLY 111 H -0.03 0.04 -0.36 -0.55 8.43 7.54 3f8hB1 GLY 111 HA2 -0.05 -0.04 0.21 -0.51 4.01 3.62 3f8hB1 GLY 111 HA3 -0.04 0.13 0.38 -0.51 4.01 3.97 3f8hB1 LEU 112 H -0.04 0.47 -0.44 -0.55 8.37 7.81 3f8hB1 LEU 112 HA -0.08 0.32 0.90 -0.75 4.35 4.73 3f8hB1 LEU 112 HB2 -0.04 -0.03 -0.02 -0.04 1.64 1.51 3f8hB1 LEU 112 HB3 -0.06 -0.02 -0.33 -0.04 1.64 1.19 3f8hB1 LEU 112 HG -0.04 0.03 -0.16 -0.04 1.64 1.42 3f8hB1 LEU 112 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.75 3f8hB1 LEU 112 HD23 -0.05 0.04 -0.19 -0.04 0.89 0.65 3f8hB1 ILE 113 H -0.14 0.91 0.36 -0.55 8.25 8.83 3f8hB1 ILE 113 HA -0.09 0.14 0.62 -0.75 4.18 4.09 3f8hB1 ILE 113 HB -0.22 0.03 0.10 -0.04 1.89 1.76 3f8hB1 ILE 113 HG12 -0.39 -0.03 -0.10 -0.04 1.49 0.92 3f8hB1 ILE 113 HG13 -0.28 0.05 -0.02 -0.04 1.21 0.91 3f8hB1 ILE 113 HG23 -0.04 -0.00 -0.25 -0.04 0.93 0.60 3f8hB1 ILE 113 HD13 -0.68 -0.01 -0.15 -0.04 0.88 0.01 3f8hB1 THR 114 H -0.02 0.73 0.36 -0.55 8.28 8.80 3f8hB1 THR 114 HA -0.03 0.06 0.78 -0.75 4.39 4.44 3f8hB1 THR 114 HB 0.00 0.00 -0.01 -0.04 4.32 4.27 3f8hB1 THR 114 HG23 -0.02 0.00 -0.14 -0.04 1.22 1.03 3f8hB1 ARG 115 H 0.02 0.32 0.22 -0.55 8.46 8.47 3f8hB1 ARG 115 HA 0.05 0.21 0.67 -0.75 4.34 4.52 3f8hB1 ARG 115 HB2 0.03 0.09 0.07 -0.04 1.90 2.05 3f8hB1 ARG 115 HB3 -0.00 -0.14 0.09 -0.04 1.80 1.71 3f8hB1 ARG 115 HG2 -0.10 0.02 -0.55 -0.04 1.67 1.01 3f8hB1 ARG 115 HG3 0.01 0.16 0.07 -0.04 1.67 1.87 3f8hB1 ARG 115 HD2 -0.54 0.01 -0.15 -0.04 3.22 2.50 3f8hB1 ARG 115 HD3 -0.18 -0.00 -0.06 -0.04 3.22 2.94 3f8hB1 VAL 116 H 0.07 0.62 0.28 -0.55 8.24 8.66 3f8hB1 VAL 116 HA -0.26 0.29 1.05 -0.75 4.13 4.45 3f8hB1 VAL 116 HB -0.04 0.01 -0.10 -0.04 2.12 1.95 3f8hB1 VAL 116 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.88 3f8hB1 VAL 116 HG23 -0.26 0.00 -0.16 -0.04 0.95 0.49 3f8hB1 THR 117 H -0.34 0.76 0.34 -0.55 8.28 8.50 3f8hB1 THR 117 HA -0.11 0.24 0.96 -0.75 4.39 4.72 3f8hB1 THR 117 HB -0.20 -0.06 0.20 -0.04 4.32 4.22 3f8hB1 THR 117 HG23 -0.61 0.01 -0.15 -0.04 1.22 0.43 3f8hB1 THR 118 H -0.10 0.35 0.16 -0.55 8.28 8.14 3f8hB1 THR 118 HA -0.08 0.28 1.17 -0.75 4.39 5.00 3f8hB1 THR 118 HB 0.12 -0.04 0.10 -0.04 4.32 4.46 3f8hB1 THR 118 HG23 0.22 0.01 -0.12 -0.04 1.22 1.30 3f8hB1 TYR 119 H 0.06 0.91 0.47 -0.55 8.29 9.18 3f8hB1 TYR 119 HA -0.08 0.13 1.07 -0.75 4.56 4.94 3f8hB1 TYR 119 HB2 0.03 0.01 0.08 -0.04 3.06 3.14 3f8hB1 TYR 119 HB3 -0.01 -0.02 -0.03 -0.04 2.98 2.87 3f8hB1 TYR 119 HD2 0.13 -0.00 -0.02 -0.04 7.15 7.21 3f8hB1 TYR 119 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.78 3f8hB1 TYR 120 H -0.13 0.34 0.27 -0.55 8.29 8.22 3f8hB1 TYR 120 HA 0.01 0.15 0.42 -0.75 4.56 4.40 3f8hB1 TYR 120 HB2 -0.01 0.07 0.13 -0.04 3.06 3.21 3f8hB1 TYR 120 HB3 -0.03 0.15 0.10 -0.04 2.98 3.16 3f8hB1 TYR 120 HD2 -0.01 0.00 -0.48 -0.04 7.15 6.61 3f8hB1 TYR 120 HE2 -0.10 -0.01 -0.14 -0.04 6.85 6.56 3f8hB1 ASN 121 H 0.18 0.32 0.13 -0.55 8.53 8.62 3f8hB1 ASN 121 HA 0.01 0.12 0.91 -0.75 4.76 5.05 3f8hB1 ASN 121 HB2 0.04 0.10 0.12 -0.04 2.88 3.10 3f8hB1 ASN 121 HB3 0.10 0.05 0.25 -0.04 2.79 3.14 3f8hB1 ASN 121 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 3f8hB1 ASN 121 HD22 0.02 0.08 0.04 -0.04 7.74 7.83 3f8hB1 LEU 122 H -0.04 0.31 0.12 -0.55 8.37 8.22 3f8hB1 LEU 122 HA 0.34 0.13 0.28 -0.75 4.35 4.34 3f8hB1 LEU 122 HB2 -0.05 0.10 0.03 -0.04 1.64 1.69 3f8hB1 LEU 122 HB3 0.02 -0.02 0.11 -0.04 1.64 1.71 3f8hB1 LEU 122 HG 0.17 -0.05 -0.22 -0.04 1.64 1.50 3f8hB1 LEU 122 HD13 0.22 0.01 -0.02 -0.04 0.93 1.10 3f8hB1 LEU 122 HD23 0.06 0.04 -0.04 -0.04 0.89 0.90 3f8hB1 SER 123 H 0.08 0.10 -0.09 -0.55 8.46 8.00 3f8hB1 SER 123 HA 0.09 0.00 0.39 -0.75 4.49 4.22 3f8hB1 SER 123 HB2 0.04 0.00 0.04 -0.04 3.95 3.99 3f8hB1 SER 123 HB3 0.04 0.00 0.04 -0.04 3.93 3.96 3f8hB1 ASP 124 H 0.11 0.08 -0.37 -0.55 8.40 7.67 3f8hB1 ASP 124 HA 0.05 0.08 0.38 -0.75 4.63 4.39 3f8hB1 ASP 124 HB2 0.12 0.14 0.19 -0.04 2.71 3.12 3f8hB1 ASP 124 HB3 0.09 0.07 0.04 -0.04 2.70 2.86 3f8hB1 TRP 125 H 0.30 0.35 -0.15 -0.55 7.97 7.92 3f8hB1 TRP 125 HA -0.05 0.06 0.34 -0.75 4.62 4.21 3f8hB1 TRP 125 HB2 -0.08 -0.01 0.02 -0.04 3.23 3.13 3f8hB1 TRP 125 HB3 -0.03 0.08 0.12 -0.04 3.23 3.36 3f8hB1 TRP 125 HD1 -0.45 -0.02 -0.13 -0.04 7.22 6.58 3f8hB1 TRP 125 HE1 -2.26 0.01 -0.20 -0.04 10.20 7.71 3f8hB1 TRP 125 HE3 -0.08 0.02 -0.12 -0.04 7.59 7.36 3f8hB1 TRP 125 HZ2 -0.94 0.01 -0.14 -0.04 7.44 6.33 3f8hB1 TRP 125 HZ3 -0.09 -0.01 -0.06 -0.04 7.13 6.93 3f8hB1 TRP 125 HH2 -0.82 0.03 -0.10 -0.04 7.19 6.25 3f8hB1 ILE 126 H 0.24 0.57 -0.07 -0.55 8.25 8.44 3f8hB1 ILE 126 HA -0.36 0.02 0.30 -0.75 4.18 3.39 3f8hB1 ILE 126 HB 0.08 -0.01 0.14 -0.04 1.89 2.05 3f8hB1 ILE 126 HG12 0.27 0.00 0.03 -0.04 1.49 1.75 3f8hB1 ILE 126 HG13 0.42 0.11 0.05 -0.04 1.21 1.74 3f8hB1 ILE 126 HG23 0.00 -0.00 -0.09 -0.04 0.93 0.80 3f8hB1 ILE 126 HD13 0.15 -0.03 -0.06 -0.04 0.88 0.91 3f8hB1 LYS 127 H -0.03 0.41 -0.40 -0.55 8.42 7.84 3f8hB1 LYS 127 HA -0.06 -0.00 0.46 -0.75 4.32 3.96 3f8hB1 LYS 127 HB2 -0.02 0.17 0.18 -0.04 1.87 2.17 3f8hB1 LYS 127 HB3 -0.03 -0.04 0.06 -0.04 1.79 1.75 3f8hB1 LYS 127 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 3f8hB1 LYS 127 HG3 0.01 0.26 0.08 -0.04 1.46 1.76 3f8hB1 LYS 127 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 3f8hB1 LYS 127 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 3f8hB1 LYS 127 HE2 0.01 0.00 -0.01 -0.04 2.99 2.94 3f8hB1 LYS 127 HE3 0.02 -0.07 -0.07 -0.04 2.99 2.83 3f8hB1 GLN 128 H -0.20 0.37 -0.23 -0.55 8.47 7.86 3f8hB1 GLN 128 HA -0.09 0.05 0.40 -0.75 4.36 3.97 3f8hB1 GLN 128 HB2 -0.28 0.06 0.16 -0.04 2.15 2.04 3f8hB1 GLN 128 HB3 -0.07 0.00 0.10 -0.04 2.02 2.01 3f8hB1 GLN 128 HG2 -0.02 -0.04 0.06 -0.04 2.40 2.36 3f8hB1 GLN 128 HG3 -0.03 0.18 0.09 -0.04 2.39 2.59 3f8hB1 GLN 128 HE21 0.11 0.64 0.17 -0.04 6.97 7.85 3f8hB1 GLN 128 HE22 0.07 -0.08 -0.00 -0.04 7.69 7.64 3f8hB1 VAL 129 H -0.52 0.30 -0.20 -0.55 8.24 7.27 3f8hB1 VAL 129 HA -0.17 0.16 0.73 -0.75 4.13 4.10 3f8hB1 VAL 129 HB -0.17 -0.07 0.04 -0.04 2.12 1.88 3f8hB1 VAL 129 HG13 -0.88 0.01 -0.19 -0.04 0.97 -0.13 3f8hB1 VAL 129 HG23 -1.05 0.00 -0.14 -0.04 0.95 -0.28 3f8hB1 SER 130 H -0.17 0.31 -0.32 -0.55 8.46 7.73 3f8hB1 SER 130 HA -0.05 -0.02 0.48 -0.75 4.49 4.14 3f8hB1 SER 130 HB2 -0.06 0.05 0.11 -0.04 3.95 4.01 3f8hB1 SER 130 HB3 -0.03 -0.12 0.07 -0.04 3.93 3.81 3f8hB1 ALA 131 H -0.02 -0.03 0.09 -0.55 8.40 7.89 3f8hB1 ALA 131 HB3 -0.02 0.10 -0.01 -0.04 1.41 1.44