============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 4 0.900 -15.158 48.783 -17.841 -99.200 -91.000 PHE 10 1.000 -17.784 35.477 -15.875 -99.200 -91.000 TYR 17 0.840 -17.030 30.264 -18.329 -99.200 -91.000 HIS 20 0.900 -12.607 22.692 -16.286 -99.200 -91.000 TRP 24 1.040 -15.089 5.077 -13.266 -99.200 -91.000 TRP6 24 1.020 -17.093 4.516 -14.354 -99.200 -91.000 TYR 26 0.840 -19.103 0.913 -8.515 -99.200 -91.000 PHE 36 1.000 -22.482 -1.858 -21.132 -99.200 -91.000 TYR 37 0.840 -28.596 -8.611 -22.273 -99.200 -91.000 TRP 40 1.040 -28.779 -8.603 -32.155 -99.200 -91.000 TRP6 40 1.020 -26.431 -8.470 -32.373 -99.200 -91.000 TYR 58 0.840 -16.930 -14.849 -6.720 -99.200 -91.000 TYR 63 0.840 -24.369 -4.569 -5.378 -99.200 -91.000 TYR 65 0.840 -25.631 -3.420 -10.898 -99.200 -91.000 PHE 79 1.000 -20.613 4.617 -20.284 -99.200 -91.000 TRP 88 1.040 -17.631 -1.707 -19.370 -99.200 -91.000 TRP6 88 1.020 -18.466 0.433 -18.855 -99.200 -91.000 PHE 89 1.000 -14.665 -8.561 -15.892 -99.200 -91.000 TYR 111 0.840 -10.257 -10.625 -16.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hypB1 GLY 23 HA2 0.02 -0.05 0.13 -0.51 4.01 3.59 3hypB1 GLY 23 HA3 0.03 -0.05 0.17 -0.51 4.01 3.65 3hypB1 THR 24 H 0.04 0.05 0.09 -0.55 8.28 7.91 3hypB1 THR 24 HA -0.00 0.12 0.66 -0.75 4.39 4.41 3hypB1 THR 24 HB -0.06 0.03 0.02 -0.04 4.32 4.27 3hypB1 THR 24 HG23 -0.00 -0.00 0.00 -0.04 1.22 1.18 3hypB1 ILE 25 H -0.02 0.15 0.15 -0.55 8.25 7.98 3hypB1 ILE 25 HA 0.08 0.14 0.70 -0.75 4.18 4.35 3hypB1 ILE 25 HB -0.00 -0.03 0.05 -0.04 1.89 1.87 3hypB1 ILE 25 HG12 0.02 0.08 -0.14 -0.04 1.49 1.41 3hypB1 ILE 25 HG13 0.00 0.00 0.06 -0.04 1.21 1.23 3hypB1 ILE 25 HG23 0.03 0.02 -0.09 -0.04 0.93 0.86 3hypB1 ILE 25 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.83 3hypB1 HIS 26 H 0.20 0.15 0.15 -0.55 8.41 8.38 3hypB1 HIS 26 HA 0.02 0.16 0.78 -0.75 4.63 4.84 3hypB1 HIS 26 HB2 0.01 -0.00 0.09 -0.04 3.26 3.32 3hypB1 HIS 26 HB3 0.02 -0.01 -0.02 -0.04 3.20 3.14 3hypB1 HIS 26 HD2 0.01 0.13 -0.14 -0.04 6.97 6.93 3hypB1 HIS 26 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 3hypB1 LEU 27 H 0.07 0.20 0.15 -0.55 8.37 8.24 3hypB1 LEU 27 HA 0.08 0.12 0.81 -0.75 4.35 4.60 3hypB1 LEU 27 HB2 0.04 0.07 -0.04 -0.04 1.64 1.67 3hypB1 LEU 27 HB3 0.12 -0.01 -0.02 -0.04 1.64 1.69 3hypB1 LEU 27 HG 0.13 -0.01 -0.13 -0.04 1.64 1.59 3hypB1 LEU 27 HD13 0.02 0.02 -0.18 -0.04 0.93 0.75 3hypB1 LEU 27 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 3hypB1 THR 28 H 0.08 0.13 0.19 -0.55 8.28 8.13 3hypB1 THR 28 HA 0.07 0.25 0.87 -0.75 4.39 4.83 3hypB1 THR 28 HB 0.06 -0.10 0.15 -0.04 4.32 4.39 3hypB1 THR 28 HG23 0.05 0.06 0.03 -0.04 1.22 1.32 3hypB1 ARG 29 H 0.06 0.23 0.16 -0.55 8.46 8.35 3hypB1 ARG 29 HA 0.10 0.13 0.43 -0.75 4.34 4.25 3hypB1 ARG 29 HB2 0.01 0.06 0.14 -0.04 1.90 2.08 3hypB1 ARG 29 HB3 0.04 -0.01 0.11 -0.04 1.80 1.90 3hypB1 ARG 29 HG2 0.08 -0.00 -0.11 -0.04 1.67 1.60 3hypB1 ARG 29 HG3 0.05 0.03 0.07 -0.04 1.67 1.77 3hypB1 ARG 29 HD2 0.03 0.03 0.02 -0.04 3.22 3.26 3hypB1 ARG 29 HD3 0.03 -0.00 -0.00 -0.04 3.22 3.20 3hypB1 ALA 30 H 0.07 0.05 -0.22 -0.55 8.40 7.76 3hypB1 ALA 30 HA 0.07 0.13 0.37 -0.75 4.34 4.16 3hypB1 ALA 30 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 3hypB1 GLU 31 H 0.08 -0.01 -0.12 -0.55 8.60 8.01 3hypB1 GLU 31 HA 0.05 0.10 0.46 -0.75 4.29 4.15 3hypB1 GLU 31 HB2 0.08 -0.11 0.20 -0.04 2.09 2.22 3hypB1 GLU 31 HB3 0.04 0.08 0.04 -0.04 1.99 2.11 3hypB1 GLU 31 HG2 0.03 0.08 0.06 -0.04 2.34 2.47 3hypB1 GLU 31 HG3 0.05 -0.07 0.07 -0.04 2.34 2.34 3hypB1 PHE 32 H 0.24 0.61 -0.27 -0.55 8.34 8.35 3hypB1 PHE 32 HA 0.04 -0.02 0.35 -0.75 4.62 4.23 3hypB1 PHE 32 HB2 0.04 0.01 0.03 -0.04 3.15 3.20 3hypB1 PHE 32 HB3 0.10 0.19 0.17 -0.04 3.06 3.48 3hypB1 PHE 32 HD2 0.10 0.07 -0.20 -0.04 7.28 7.21 3hypB1 PHE 32 HE2 0.02 0.04 -0.01 -0.04 7.38 7.39 3hypB1 PHE 32 HZ -0.09 0.03 -0.03 -0.04 7.32 7.19 3hypB1 LEU 33 H 0.24 0.46 -0.25 -0.55 8.37 8.28 3hypB1 LEU 33 HA 0.27 0.22 0.33 -0.75 4.35 4.41 3hypB1 LEU 33 HB2 0.09 0.15 0.12 -0.04 1.64 1.96 3hypB1 LEU 33 HB3 0.08 -0.06 0.07 -0.04 1.64 1.69 3hypB1 LEU 33 HG 0.13 0.20 0.11 -0.04 1.64 2.04 3hypB1 LEU 33 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.88 3hypB1 LEU 33 HD23 0.19 -0.06 0.08 -0.04 0.89 1.06 3hypB1 LYS 34 H 0.06 0.28 -0.32 -0.55 8.42 7.89 3hypB1 LYS 34 HA 0.02 0.14 0.64 -0.75 4.32 4.36 3hypB1 LYS 34 HB2 0.03 0.01 0.14 -0.04 1.87 2.01 3hypB1 LYS 34 HB3 0.01 -0.01 0.00 -0.04 1.79 1.75 3hypB1 LYS 34 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 3hypB1 LYS 34 HG3 0.04 -0.02 -0.09 -0.04 1.46 1.34 3hypB1 LYS 34 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.59 3hypB1 LYS 34 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 3hypB1 LYS 34 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 3hypB1 LYS 34 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 3hypB1 LYS 35 H -0.03 0.43 0.02 -0.55 8.42 8.29 3hypB1 LYS 35 HA -0.04 0.17 0.61 -0.75 4.32 4.29 3hypB1 LYS 35 HB2 -0.07 -0.00 0.00 -0.04 1.87 1.76 3hypB1 LYS 35 HB3 -0.07 -0.01 -0.03 -0.04 1.79 1.64 3hypB1 LYS 35 HG2 -0.02 0.03 -0.07 -0.04 1.46 1.36 3hypB1 LYS 35 HG3 -0.01 -0.04 -0.06 -0.04 1.46 1.31 3hypB1 LYS 35 HD2 -0.00 -0.06 -0.06 -0.04 1.69 1.52 3hypB1 LYS 35 HD3 -0.02 0.02 -0.05 -0.04 1.68 1.59 3hypB1 LYS 35 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 3hypB1 LYS 35 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 3hypB1 ILE 36 H -0.25 0.36 0.04 -0.55 8.25 7.86 3hypB1 ILE 36 HA -0.22 0.20 1.01 -0.75 4.18 4.41 3hypB1 ILE 36 HB -1.55 0.07 0.24 -0.04 1.89 0.61 3hypB1 ILE 36 HG12 -0.50 -0.09 -0.07 -0.04 1.49 0.79 3hypB1 ILE 36 HG13 -0.65 -0.04 -0.01 -0.04 1.21 0.47 3hypB1 ILE 36 HG23 -0.43 -0.01 -0.13 -0.04 0.93 0.32 3hypB1 ILE 36 HD13 -0.19 0.06 -0.16 -0.04 0.88 0.54 3hypB1 ALA 37 H -0.14 0.49 0.14 -0.55 8.40 8.34 3hypB1 ALA 37 HA 0.05 0.11 0.68 -0.75 4.34 4.43 3hypB1 ALA 37 HB3 0.18 0.02 -0.17 -0.04 1.41 1.39 3hypB1 ASP 38 H 0.09 0.21 0.09 -0.55 8.40 8.23 3hypB1 ASP 38 HA 0.09 0.00 0.78 -0.75 4.63 4.75 3hypB1 ASP 38 HB2 0.05 0.15 0.18 -0.04 2.71 3.05 3hypB1 ASP 38 HB3 0.06 0.00 0.26 -0.04 2.70 2.98 3hypB1 TYR 39 H -0.05 0.12 0.10 -0.55 8.29 7.91 3hypB1 TYR 39 HA 0.05 0.18 -0.03 -0.75 4.56 4.01 3hypB1 TYR 39 HB2 0.05 -0.01 -0.04 -0.04 3.06 3.03 3hypB1 TYR 39 HB3 0.17 0.06 -0.14 -0.04 2.98 3.03 3hypB1 TYR 39 HD2 0.06 0.11 -0.18 -0.04 7.15 7.10 3hypB1 TYR 39 HE2 -0.15 -0.03 -0.03 -0.04 6.85 6.60 3hypB1 GLU 40 H -0.53 0.00 0.01 -0.55 8.60 7.53 3hypB1 GLU 40 HA -0.20 0.02 0.34 -0.75 4.29 3.69 3hypB1 GLU 40 HB2 -0.71 0.01 0.03 -0.04 2.09 1.37 3hypB1 GLU 40 HB3 -0.50 0.02 -0.03 -0.04 1.99 1.43 3hypB1 GLU 40 HG2 -0.84 -0.07 0.07 -0.04 2.34 1.45 3hypB1 GLU 40 HG3 -0.32 0.02 0.02 -0.04 2.34 2.01 3hypB1 ASN 41 H -0.11 0.09 0.11 -0.55 8.53 8.07 3hypB1 ASN 41 HA -0.04 0.19 0.64 -0.75 4.76 4.79 3hypB1 ASN 41 HB2 0.00 0.03 0.11 -0.04 2.88 2.99 3hypB1 ASN 41 HB3 -0.03 -0.06 0.21 -0.04 2.79 2.87 3hypB1 ASN 41 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 3hypB1 ASN 41 HD22 0.00 -0.04 0.03 -0.04 7.74 7.69 3hypB1 HIS 42 H -0.06 0.35 -0.05 -0.55 8.41 8.10 3hypB1 HIS 42 HA -0.01 -0.05 0.28 -0.75 4.63 4.11 3hypB1 HIS 42 HB2 -0.00 0.03 0.05 -0.04 3.26 3.30 3hypB1 HIS 42 HB3 -0.00 0.07 -0.04 -0.04 3.20 3.18 3hypB1 HIS 42 HD2 -0.02 -0.01 -0.03 -0.04 6.97 6.86 3hypB1 HIS 42 HE1 -0.07 -0.03 -0.03 -0.04 7.75 7.57 3hypB1 SER 43 H 0.10 0.03 0.14 -0.55 8.46 8.19 3hypB1 SER 43 HA 0.05 0.01 0.37 -0.75 4.49 4.17 3hypB1 SER 43 HB2 0.06 -0.04 0.05 -0.04 3.95 3.98 3hypB1 SER 43 HB3 0.06 0.08 0.01 -0.04 3.93 4.04 3hypB1 LYS 44 H 0.06 0.06 0.16 -0.55 8.42 8.14 3hypB1 LYS 44 HA 0.05 0.06 0.53 -0.75 4.32 4.21 3hypB1 LYS 44 HB2 0.04 -0.01 0.13 -0.04 1.87 1.99 3hypB1 LYS 44 HB3 0.06 -0.03 0.06 -0.04 1.79 1.83 3hypB1 LYS 44 HG2 0.02 0.18 -0.02 -0.04 1.46 1.59 3hypB1 LYS 44 HG3 0.02 -0.01 0.06 -0.04 1.46 1.48 3hypB1 LYS 44 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 3hypB1 LYS 44 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 3hypB1 LYS 44 HE2 0.01 0.01 0.00 -0.04 2.99 2.98 3hypB1 LYS 44 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 3hypB1 GLU 45 H 0.05 0.10 0.15 -0.55 8.60 8.35 3hypB1 GLU 45 HA 0.11 0.07 0.57 -0.75 4.29 4.29 3hypB1 GLU 45 HB2 0.04 -0.02 0.07 -0.04 2.09 2.14 3hypB1 GLU 45 HB3 0.08 0.08 -0.04 -0.04 1.99 2.07 3hypB1 GLU 45 HG2 0.06 -0.02 0.02 -0.04 2.34 2.36 3hypB1 GLU 45 HG3 0.04 0.05 -0.00 -0.04 2.34 2.38 3hypB1 TRP 46 H 0.29 0.08 0.12 -0.55 7.97 7.91 3hypB1 TRP 46 HA 0.06 0.04 0.35 -0.75 4.62 4.31 3hypB1 TRP 46 HB2 0.02 0.01 0.09 -0.04 3.23 3.32 3hypB1 TRP 46 HB3 0.01 -0.04 0.12 -0.04 3.23 3.28 3hypB1 TRP 46 HD1 0.00 -0.03 -0.23 -0.04 7.22 6.92 3hypB1 TRP 46 HE1 -0.00 0.16 -0.06 -0.04 10.20 10.25 3hypB1 TRP 46 HE3 0.13 0.01 -0.03 -0.04 7.59 7.66 3hypB1 TRP 46 HZ2 0.04 0.01 -0.07 -0.04 7.44 7.37 3hypB1 TRP 46 HZ3 0.26 -0.01 -0.06 -0.04 7.13 7.29 3hypB1 TRP 46 HH2 0.20 -0.04 -0.07 -0.04 7.19 7.24 3hypB1 LYS 47 H -0.69 0.16 0.11 -0.55 8.42 7.45 3hypB1 LYS 47 HA -0.28 0.13 0.78 -0.75 4.32 4.19 3hypB1 LYS 47 HB2 -0.11 0.03 -0.13 -0.04 1.87 1.62 3hypB1 LYS 47 HB3 -0.19 -0.03 0.08 -0.04 1.79 1.60 3hypB1 LYS 47 HG2 -0.17 -0.04 -0.29 -0.04 1.46 0.93 3hypB1 LYS 47 HG3 -0.11 0.10 -0.10 -0.04 1.46 1.31 3hypB1 LYS 47 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.54 3hypB1 LYS 47 HD3 -0.07 -0.05 -0.04 -0.04 1.68 1.47 3hypB1 LYS 47 HE2 -0.05 0.07 -0.03 -0.04 2.99 2.94 3hypB1 LYS 47 HE3 -0.04 -0.05 -0.02 -0.04 2.99 2.84 3hypB1 TYR 48 H -0.18 0.20 0.03 -0.55 8.29 7.79 3hypB1 TYR 48 HA -0.41 -0.04 0.52 -0.75 4.56 3.87 3hypB1 TYR 48 HB2 0.15 0.01 0.03 -0.04 3.06 3.22 3hypB1 TYR 48 HB3 0.03 0.15 0.07 -0.04 2.98 3.19 3hypB1 TYR 48 HD2 0.09 0.03 -0.05 -0.04 7.15 7.17 3hypB1 TYR 48 HE2 0.14 0.05 -0.20 -0.04 6.85 6.80 3hypB1 LEU 49 H -0.49 0.02 0.19 -0.55 8.37 7.55 3hypB1 LEU 49 HA -0.26 0.26 0.81 -0.75 4.35 4.41 3hypB1 LEU 49 HB2 -0.24 -0.06 0.02 -0.04 1.64 1.31 3hypB1 LEU 49 HB3 -0.18 -0.01 0.11 -0.04 1.64 1.51 3hypB1 LEU 49 HG -0.23 0.10 0.01 -0.04 1.64 1.48 3hypB1 LEU 49 HD13 -0.12 -0.02 0.00 -0.04 0.93 0.75 3hypB1 LEU 49 HD23 -0.14 0.01 -0.09 -0.04 0.89 0.63 3hypB1 GLY 50 H -1.75 -0.02 -0.01 -0.55 8.43 6.11 3hypB1 GLY 50 HA2 -0.23 0.03 0.53 -0.51 4.01 3.82 3hypB1 GLY 50 HA3 -0.38 0.06 0.29 -0.51 4.01 3.48 3hypB1 ASP 51 H 0.11 0.07 0.13 -0.55 8.40 8.17 3hypB1 ASP 51 HA 0.07 0.21 0.68 -0.75 4.63 4.83 3hypB1 ASP 51 HB2 0.08 0.01 0.16 -0.04 2.71 2.92 3hypB1 ASP 51 HB3 0.05 0.01 0.07 -0.04 2.70 2.79 3hypB1 LYS 52 H 0.42 0.06 -0.22 -0.55 8.42 8.12 3hypB1 LYS 52 HA 0.15 0.20 0.56 -0.75 4.32 4.47 3hypB1 LYS 52 HB2 -0.03 -0.18 -0.10 -0.04 1.87 1.52 3hypB1 LYS 52 HB3 -0.06 0.21 0.01 -0.04 1.79 1.91 3hypB1 LYS 52 HG2 -0.03 0.13 0.04 -0.04 1.46 1.56 3hypB1 LYS 52 HG3 0.05 -0.14 -0.46 -0.04 1.46 0.86 3hypB1 LYS 52 HD2 -1.08 -0.15 -0.30 -0.04 1.69 0.13 3hypB1 LYS 52 HD3 -0.31 0.08 -0.53 -0.04 1.68 0.88 3hypB1 LYS 52 HE2 -0.08 0.17 0.01 -0.04 2.99 3.05 3hypB1 LYS 52 HE3 -0.05 -0.11 -0.09 -0.04 2.99 2.69 3hypB1 PRO 53 HA 0.05 0.13 0.54 -0.51 4.44 4.65 3hypB1 PRO 53 HB2 0.05 -0.09 0.03 -0.04 2.28 2.22 3hypB1 PRO 53 HB3 0.04 0.02 0.28 -0.04 2.02 2.32 3hypB1 PRO 53 HG2 0.04 0.09 0.15 -0.04 2.03 2.27 3hypB1 PRO 53 HG3 0.07 -0.03 0.24 -0.04 2.03 2.27 3hypB1 PRO 53 HD2 0.05 0.32 0.34 -0.04 3.68 4.35 3hypB1 PRO 53 HD3 0.10 0.09 0.23 -0.04 3.65 4.03 3hypB1 ALA 54 H 0.01 0.73 0.40 -0.55 8.40 9.00 3hypB1 ALA 54 HA 0.16 0.17 0.87 -0.75 4.34 4.79 3hypB1 ALA 54 HB3 0.41 -0.01 -0.06 -0.04 1.41 1.72 3hypB1 ILE 55 H 0.09 0.65 0.44 -0.55 8.25 8.88 3hypB1 ILE 55 HA 0.02 0.35 1.09 -0.75 4.18 4.89 3hypB1 ILE 55 HB 0.03 -0.03 0.19 -0.04 1.89 2.04 3hypB1 ILE 55 HG12 0.06 0.03 0.00 -0.04 1.49 1.53 3hypB1 ILE 55 HG13 0.20 0.02 -0.08 -0.04 1.21 1.32 3hypB1 ILE 55 HG23 -0.08 -0.02 -0.20 -0.04 0.93 0.59 3hypB1 ILE 55 HD13 0.14 -0.02 -0.12 -0.04 0.88 0.84 3hypB1 VAL 56 H 0.00 0.68 0.31 -0.55 8.24 8.69 3hypB1 VAL 56 HA -0.04 0.28 0.95 -0.75 4.13 4.56 3hypB1 VAL 56 HB 0.07 -0.04 0.10 -0.04 2.12 2.21 3hypB1 VAL 56 HG13 -0.73 -0.02 -0.24 -0.04 0.97 -0.05 3hypB1 VAL 56 HG23 0.17 0.01 -0.24 -0.04 0.95 0.85 3hypB1 ASP 57 H -0.19 0.76 0.27 -0.55 8.40 8.69 3hypB1 ASP 57 HA -0.12 0.21 0.99 -0.75 4.63 4.96 3hypB1 ASP 57 HB2 -0.09 0.00 -0.08 -0.04 2.71 2.50 3hypB1 ASP 57 HB3 -0.10 0.01 0.19 -0.04 2.70 2.77 3hypB1 PHE 58 H 0.06 0.86 0.39 -0.55 8.34 9.10 3hypB1 PHE 58 HA -0.12 0.17 0.94 -0.75 4.62 4.85 3hypB1 PHE 58 HB2 -0.21 0.04 0.35 -0.04 3.15 3.28 3hypB1 PHE 58 HB3 -0.19 -0.05 0.08 -0.04 3.06 2.86 3hypB1 PHE 58 HD2 -0.44 0.09 -0.04 -0.04 7.28 6.85 3hypB1 PHE 58 HE2 -1.33 -0.00 -0.16 -0.04 7.38 5.85 3hypB1 PHE 58 HZ -1.15 0.03 -0.13 -0.04 7.32 6.02 3hypB1 TYR 59 H -0.14 0.71 0.47 -0.55 8.29 8.79 3hypB1 TYR 59 HA -0.14 0.12 0.99 -0.75 4.56 4.78 3hypB1 TYR 59 HB2 -0.14 -0.02 0.07 -0.04 3.06 2.92 3hypB1 TYR 59 HB3 -0.11 0.04 -0.26 -0.04 2.98 2.61 3hypB1 TYR 59 HD2 -0.14 0.13 -0.16 -0.04 7.15 6.94 3hypB1 TYR 59 HE2 -0.09 -0.02 -0.31 -0.04 6.85 6.39 3hypB1 ALA 60 H -0.22 0.27 0.21 -0.55 8.40 8.11 3hypB1 ALA 60 HA -0.51 0.09 0.61 -0.75 4.34 3.77 3hypB1 ALA 60 HB3 -1.00 0.03 0.02 -0.04 1.41 0.42 3hypB1 ASP 61 H -0.27 0.16 0.15 -0.55 8.40 7.89 3hypB1 ASP 61 HA -0.00 0.17 0.37 -0.75 4.63 4.42 3hypB1 ASP 61 HB2 0.03 -0.01 0.09 -0.04 2.71 2.78 3hypB1 ASP 61 HB3 0.05 0.09 0.06 -0.04 2.70 2.85 3hypB1 TRP 62 H -0.54 0.02 -0.13 -0.55 7.97 6.77 3hypB1 TRP 62 HA 0.02 0.22 0.67 -0.75 4.62 4.78 3hypB1 TRP 62 HB2 0.01 0.04 0.14 -0.04 3.23 3.38 3hypB1 TRP 62 HB3 0.01 0.03 0.06 -0.04 3.23 3.29 3hypB1 TRP 62 HD1 -0.00 0.01 0.01 -0.04 7.22 7.19 3hypB1 TRP 62 HE1 -0.01 0.03 -0.03 -0.04 10.20 10.15 3hypB1 TRP 62 HE3 0.02 0.01 -0.29 -0.04 7.59 7.28 3hypB1 TRP 62 HZ2 -0.01 0.05 -0.07 -0.04 7.44 7.37 3hypB1 TRP 62 HZ3 0.01 0.01 -0.04 -0.04 7.13 7.07 3hypB1 TRP 62 HH2 0.00 0.08 -0.04 -0.04 7.19 7.19 3hypB1 CYS 63 H -0.28 0.21 -0.68 -0.55 8.50 7.21 3hypB1 CYS 63 HA 0.02 0.10 0.60 -0.75 4.58 4.54 3hypB1 CYS 63 HB2 -0.59 -0.08 0.01 -0.04 2.97 2.27 3hypB1 CYS 63 HB3 -0.21 0.32 0.18 -0.04 2.97 3.22 3hypB1 GLY 64 H 0.09 0.17 0.18 -0.55 8.43 8.33 3hypB1 GLY 64 HA2 0.05 0.13 0.36 -0.51 4.01 4.05 3hypB1 GLY 64 HA3 0.06 0.08 0.38 -0.51 4.01 4.02 3hypB1 PRO 65 HA 0.02 0.07 0.40 -0.51 4.44 4.42 3hypB1 PRO 65 HB2 0.02 0.04 0.04 -0.04 2.28 2.34 3hypB1 PRO 65 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 3hypB1 PRO 65 HG2 0.04 0.12 0.16 -0.04 2.03 2.31 3hypB1 PRO 65 HG3 0.04 0.08 0.13 -0.04 2.03 2.23 3hypB1 PRO 65 HD2 0.03 0.09 0.15 -0.04 3.68 3.91 3hypB1 PRO 65 HD3 0.05 0.13 0.27 -0.04 3.65 4.06 3hypB1 CYS 66 H -0.01 0.12 -0.41 -0.55 8.50 7.65 3hypB1 CYS 66 HA -0.03 0.02 0.26 -0.75 4.58 4.07 3hypB1 CYS 66 HB2 -0.04 0.25 -0.08 -0.04 2.97 3.07 3hypB1 CYS 66 HB3 -0.04 -0.02 0.02 -0.04 2.97 2.90 3hypB1 LYS 67 H -0.01 0.55 -0.52 -0.55 8.42 7.88 3hypB1 LYS 67 HA -0.04 0.06 0.67 -0.75 4.32 4.26 3hypB1 LYS 67 HB2 0.00 0.26 0.22 -0.04 1.87 2.31 3hypB1 LYS 67 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.73 3hypB1 LYS 67 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.43 3hypB1 LYS 67 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.37 3hypB1 LYS 67 HD2 0.02 -0.04 0.03 -0.04 1.69 1.67 3hypB1 LYS 67 HD3 0.02 0.19 0.04 -0.04 1.68 1.89 3hypB1 LYS 67 HE2 0.02 0.05 0.08 -0.04 2.99 3.10 3hypB1 LYS 67 HE3 0.02 -0.05 0.02 -0.04 2.99 2.93 3hypB1 MET 68 H -0.00 0.27 0.10 -0.55 8.47 8.29 3hypB1 MET 68 HA -0.00 0.09 0.58 -0.75 4.52 4.44 3hypB1 MET 68 HB2 0.01 0.02 0.14 -0.04 2.15 2.28 3hypB1 MET 68 HB3 0.01 -0.04 0.16 -0.04 2.03 2.12 3hypB1 MET 68 HG2 0.01 0.02 0.02 -0.04 2.63 2.63 3hypB1 MET 68 HG3 0.01 0.02 0.04 -0.04 2.56 2.58 3hypB1 MET 68 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 3hypB1 VAL 69 H -0.02 0.17 -0.66 -0.55 8.24 7.18 3hypB1 VAL 69 HA -0.00 0.13 0.87 -0.75 4.13 4.37 3hypB1 VAL 69 HB -0.02 0.02 -0.04 -0.04 2.12 2.03 3hypB1 VAL 69 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 3hypB1 VAL 69 HG23 0.01 0.01 -0.10 -0.04 0.95 0.84 3hypB1 ALA 70 H -0.06 0.44 -0.00 -0.55 8.40 8.22 3hypB1 ALA 70 HA -0.10 -0.03 0.32 -0.75 4.34 3.78 3hypB1 ALA 70 HB3 -0.12 0.05 0.14 -0.04 1.41 1.44 3hypB1 PRO 71 HA -0.02 0.06 0.44 -0.51 4.44 4.41 3hypB1 PRO 71 HB2 -0.01 0.03 -0.07 -0.04 2.28 2.19 3hypB1 PRO 71 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 3hypB1 PRO 71 HG2 -0.01 -0.02 -0.12 -0.04 2.03 1.83 3hypB1 PRO 71 HG3 -0.01 0.09 -0.00 -0.04 2.03 2.07 3hypB1 PRO 71 HD2 -0.03 -0.03 -0.50 -0.04 3.68 3.08 3hypB1 PRO 71 HD3 -0.03 0.19 0.08 -0.04 3.65 3.84 3hypB1 ILE 72 H -0.01 0.26 -0.18 -0.55 8.25 7.76 3hypB1 ILE 72 HA 0.01 0.00 0.42 -0.75 4.18 3.86 3hypB1 ILE 72 HB 0.01 0.22 0.18 -0.04 1.89 2.25 3hypB1 ILE 72 HG12 0.01 -0.05 0.11 -0.04 1.49 1.51 3hypB1 ILE 72 HG13 0.00 0.15 0.16 -0.04 1.21 1.47 3hypB1 ILE 72 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.80 3hypB1 ILE 72 HD13 0.01 -0.06 0.14 -0.04 0.88 0.94 3hypB1 LEU 73 H -0.02 0.53 -0.36 -0.55 8.37 7.97 3hypB1 LEU 73 HA 0.01 0.01 0.46 -0.75 4.35 4.08 3hypB1 LEU 73 HB2 -0.05 0.18 0.12 -0.04 1.64 1.84 3hypB1 LEU 73 HB3 -0.04 -0.01 -0.09 -0.04 1.64 1.46 3hypB1 LEU 73 HG -0.01 0.03 -0.12 -0.04 1.64 1.49 3hypB1 LEU 73 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.66 3hypB1 LEU 73 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 3hypB1 GLU 74 H -0.03 0.60 0.08 -0.55 8.60 8.71 3hypB1 GLU 74 HA -0.02 0.01 0.37 -0.75 4.29 3.89 3hypB1 GLU 74 HB2 -0.02 0.11 0.18 -0.04 2.09 2.32 3hypB1 GLU 74 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 3hypB1 GLU 74 HG2 -0.05 0.20 0.11 -0.04 2.34 2.56 3hypB1 GLU 74 HG3 -0.03 -0.05 0.01 -0.04 2.34 2.23 3hypB1 GLU 75 H 0.00 0.46 -0.48 -0.55 8.60 8.04 3hypB1 GLU 75 HA 0.01 0.04 0.45 -0.75 4.29 4.03 3hypB1 GLU 75 HB2 0.02 0.13 0.16 -0.04 2.09 2.36 3hypB1 GLU 75 HB3 0.02 -0.05 -0.00 -0.04 1.99 1.91 3hypB1 GLU 75 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 3hypB1 GLU 75 HG3 0.00 0.05 -0.01 -0.04 2.34 2.33 3hypB1 LEU 76 H 0.04 0.51 0.02 -0.55 8.37 8.39 3hypB1 LEU 76 HA 0.15 -0.02 0.44 -0.75 4.35 4.18 3hypB1 LEU 76 HB2 0.05 0.10 0.13 -0.04 1.64 1.89 3hypB1 LEU 76 HB3 0.09 -0.02 -0.01 -0.04 1.64 1.66 3hypB1 LEU 76 HG 0.07 0.11 0.11 -0.04 1.64 1.89 3hypB1 LEU 76 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 3hypB1 LEU 76 HD23 0.19 -0.01 0.00 -0.04 0.89 1.04 3hypB1 SER 77 H 0.03 0.46 -0.50 -0.55 8.46 7.91 3hypB1 SER 77 HA 0.04 0.04 0.25 -0.75 4.49 4.06 3hypB1 SER 77 HB2 -0.01 -0.07 0.06 -0.04 3.95 3.88 3hypB1 SER 77 HB3 -0.00 0.06 -0.00 -0.04 3.93 3.94 3hypB1 LYS 78 H 0.03 0.35 -0.40 -0.55 8.42 7.84 3hypB1 LYS 78 HA 0.00 0.11 0.81 -0.75 4.32 4.49 3hypB1 LYS 78 HB2 0.00 0.09 0.22 -0.04 1.87 2.13 3hypB1 LYS 78 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.75 3hypB1 LYS 78 HG2 0.00 0.24 0.09 -0.04 1.46 1.75 3hypB1 LYS 78 HG3 -0.00 -0.06 0.03 -0.04 1.46 1.39 3hypB1 LYS 78 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 3hypB1 LYS 78 HD3 0.00 0.01 -0.33 -0.04 1.68 1.32 3hypB1 LYS 78 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 3hypB1 LYS 78 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 3hypB1 GLU 79 H 0.02 0.51 0.17 -0.55 8.60 8.76 3hypB1 GLU 79 HA -0.08 0.02 0.41 -0.75 4.29 3.89 3hypB1 GLU 79 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.12 3hypB1 GLU 79 HB3 0.05 0.00 0.10 -0.04 1.99 2.10 3hypB1 GLU 79 HG2 -0.47 0.06 -0.06 -0.04 2.34 1.82 3hypB1 GLU 79 HG3 -0.15 -0.02 0.07 -0.04 2.34 2.19 3hypB1 TYR 80 H 0.16 0.38 -0.50 -0.55 8.29 7.78 3hypB1 TYR 80 HA -0.02 0.22 0.89 -0.75 4.56 4.90 3hypB1 TYR 80 HB2 -0.01 0.14 -0.02 -0.04 3.06 3.12 3hypB1 TYR 80 HB3 -0.02 -0.09 0.08 -0.04 2.98 2.91 3hypB1 TYR 80 HD2 -0.00 0.06 -0.06 -0.04 7.15 7.11 3hypB1 TYR 80 HE2 -0.00 -0.04 -0.07 -0.04 6.85 6.70 3hypB1 ALA 81 H 0.02 0.44 -0.42 -0.55 8.40 7.89 3hypB1 ALA 81 HA -0.01 0.09 0.57 -0.75 4.34 4.24 3hypB1 ALA 81 HB3 -0.01 -0.00 0.22 -0.04 1.41 1.57 3hypB1 GLY 82 H -0.07 0.14 0.17 -0.55 8.43 8.13 3hypB1 GLY 82 HA2 -0.06 -0.04 0.38 -0.51 4.01 3.78 3hypB1 GLY 82 HA3 -0.03 0.09 0.48 -0.51 4.01 4.04 3hypB1 LYS 83 H -0.01 0.47 -0.85 -0.55 8.42 7.47 3hypB1 LYS 83 HA -0.02 0.12 0.78 -0.75 4.32 4.45 3hypB1 LYS 83 HB2 0.12 0.09 0.06 -0.04 1.87 2.10 3hypB1 LYS 83 HB3 0.09 -0.06 0.01 -0.04 1.79 1.79 3hypB1 LYS 83 HG2 0.02 -0.03 -0.05 -0.04 1.46 1.36 3hypB1 LYS 83 HG3 0.00 0.05 -0.13 -0.04 1.46 1.35 3hypB1 LYS 83 HD2 0.07 -0.04 -0.01 -0.04 1.69 1.68 3hypB1 LYS 83 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.57 3hypB1 LYS 83 HE2 -0.05 0.02 0.01 -0.04 2.99 2.93 3hypB1 LYS 83 HE3 -0.01 0.02 0.05 -0.04 2.99 3.01 3hypB1 ILE 84 H -0.04 0.43 0.14 -0.55 8.25 8.23 3hypB1 ILE 84 HA -0.10 0.28 0.74 -0.75 4.18 4.35 3hypB1 ILE 84 HB -0.00 0.01 -0.08 -0.04 1.89 1.78 3hypB1 ILE 84 HG12 0.03 0.06 -0.14 -0.04 1.49 1.40 3hypB1 ILE 84 HG13 -0.02 -0.07 -0.70 -0.04 1.21 0.38 3hypB1 ILE 84 HG23 -0.03 0.00 -0.28 -0.04 0.93 0.58 3hypB1 ILE 84 HD13 -0.09 -0.03 -0.25 -0.04 0.88 0.47 3hypB1 TYR 85 H 0.08 0.64 0.27 -0.55 8.29 8.73 3hypB1 TYR 85 HA -0.13 0.16 0.92 -0.75 4.56 4.76 3hypB1 TYR 85 HB2 0.02 0.03 0.08 -0.04 3.06 3.14 3hypB1 TYR 85 HB3 -0.65 -0.04 -0.03 -0.04 2.98 2.22 3hypB1 TYR 85 HD2 0.05 0.09 -0.05 -0.04 7.15 7.20 3hypB1 TYR 85 HE2 0.07 -0.08 -0.06 -0.04 6.85 6.73 3hypB1 ILE 86 H -0.11 0.22 0.09 -0.55 8.25 7.90 3hypB1 ILE 86 HA -0.03 0.14 1.05 -0.75 4.18 4.58 3hypB1 ILE 86 HB -0.05 -0.00 0.09 -0.04 1.89 1.88 3hypB1 ILE 86 HG12 -0.00 0.04 -0.21 -0.04 1.49 1.28 3hypB1 ILE 86 HG13 -0.01 0.04 -0.34 -0.04 1.21 0.86 3hypB1 ILE 86 HG23 -0.04 -0.02 -0.21 -0.04 0.93 0.62 3hypB1 ILE 86 HD13 0.01 0.00 -0.20 -0.04 0.88 0.65 3hypB1 TYR 87 H 0.07 0.95 0.28 -0.55 8.29 9.04 3hypB1 TYR 87 HA -0.03 0.14 0.96 -0.75 4.56 4.87 3hypB1 TYR 87 HB2 -0.06 0.06 0.16 -0.04 3.06 3.17 3hypB1 TYR 87 HB3 -0.09 -0.01 -0.01 -0.04 2.98 2.83 3hypB1 TYR 87 HD2 0.02 0.05 -0.04 -0.04 7.15 7.13 3hypB1 TYR 87 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.75 3hypB1 LYS 88 H 0.05 0.23 0.19 -0.55 8.42 8.34 3hypB1 LYS 88 HA -0.07 0.18 1.05 -0.75 4.32 4.73 3hypB1 LYS 88 HB2 -0.04 0.00 0.08 -0.04 1.87 1.87 3hypB1 LYS 88 HB3 0.04 -0.04 -0.06 -0.04 1.79 1.69 3hypB1 LYS 88 HG2 -0.20 0.02 0.00 -0.04 1.46 1.23 3hypB1 LYS 88 HG3 -0.11 0.02 -0.24 -0.04 1.46 1.10 3hypB1 LYS 88 HD2 -0.19 0.00 -0.07 -0.04 1.69 1.39 3hypB1 LYS 88 HD3 -0.16 0.02 -0.06 -0.04 1.68 1.45 3hypB1 LYS 88 HE2 -0.36 0.01 -0.04 -0.04 2.99 2.56 3hypB1 LYS 88 HE3 -0.83 -0.03 -0.07 -0.04 2.99 2.01 3hypB1 VAL 89 H -0.10 0.90 0.31 -0.55 8.24 8.81 3hypB1 VAL 89 HA -0.09 0.18 0.94 -0.75 4.13 4.41 3hypB1 VAL 89 HB -0.81 -0.00 -0.02 -0.04 2.12 1.25 3hypB1 VAL 89 HG13 -0.07 -0.03 -0.31 -0.04 0.97 0.52 3hypB1 VAL 89 HG23 -0.35 0.01 -0.23 -0.04 0.95 0.34 3hypB1 ASN 90 H -0.12 0.23 0.06 -0.55 8.53 8.15 3hypB1 ASN 90 HA -1.04 0.26 0.86 -0.75 4.76 4.08 3hypB1 ASN 90 HB2 -0.23 0.09 0.07 -0.04 2.88 2.77 3hypB1 ASN 90 HB3 -0.15 0.01 0.21 -0.04 2.79 2.82 3hypB1 ASN 90 HD21 -0.08 -0.01 0.01 -0.04 7.03 6.92 3hypB1 ASN 90 HD22 -0.03 0.10 0.01 -0.04 7.74 7.78 3hypB1 VAL 91 H -0.32 0.61 0.28 -0.55 8.24 8.26 3hypB1 VAL 91 HA -0.03 0.08 0.14 -0.75 4.13 3.57 3hypB1 VAL 91 HB -0.01 0.05 -0.04 -0.04 2.12 2.08 3hypB1 VAL 91 HG13 0.00 0.05 -0.03 -0.04 0.97 0.95 3hypB1 VAL 91 HG23 -0.11 0.05 -0.11 -0.04 0.95 0.74 3hypB1 ASP 92 H -0.15 0.02 -0.34 -0.55 8.40 7.38 3hypB1 ASP 92 HA 0.02 0.14 0.43 -0.75 4.63 4.46 3hypB1 ASP 92 HB2 0.04 -0.04 0.08 -0.04 2.71 2.75 3hypB1 ASP 92 HB3 -0.05 -0.07 0.06 -0.04 2.70 2.60 3hypB1 LYS 93 H -0.08 0.17 -0.14 -0.55 8.42 7.81 3hypB1 LYS 93 HA -0.01 0.14 0.67 -0.75 4.32 4.37 3hypB1 LYS 93 HB2 -0.05 -0.00 0.13 -0.04 1.87 1.90 3hypB1 LYS 93 HB3 -0.02 0.02 0.12 -0.04 1.79 1.87 3hypB1 LYS 93 HG2 -0.01 0.05 0.03 -0.04 1.46 1.49 3hypB1 LYS 93 HG3 -0.03 -0.10 -0.00 -0.04 1.46 1.29 3hypB1 LYS 93 HD2 -0.01 0.00 0.04 -0.04 1.69 1.68 3hypB1 LYS 93 HD3 0.00 0.03 0.03 -0.04 1.68 1.71 3hypB1 LYS 93 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 3hypB1 LYS 93 HE3 -0.00 -0.07 0.01 -0.04 2.99 2.89 3hypB1 GLU 94 H -0.03 0.23 -0.54 -0.55 8.60 7.71 3hypB1 GLU 94 HA 0.00 0.18 0.79 -0.75 4.29 4.51 3hypB1 GLU 94 HB2 -0.00 -0.02 -0.02 -0.04 2.09 2.01 3hypB1 GLU 94 HB3 0.02 -0.12 0.09 -0.04 1.99 1.95 3hypB1 GLU 94 HG2 -0.02 -0.05 -0.52 -0.04 2.34 1.71 3hypB1 GLU 94 HG3 -0.02 -0.03 -0.08 -0.04 2.34 2.17 3hypB1 PRO 95 HA 0.02 0.14 0.32 -0.51 4.44 4.41 3hypB1 PRO 95 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 3hypB1 PRO 95 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 3hypB1 PRO 95 HG2 0.01 0.03 0.05 -0.04 2.03 2.07 3hypB1 PRO 95 HG3 0.01 0.20 0.05 -0.04 2.03 2.25 3hypB1 PRO 95 HD2 0.01 -0.01 0.07 -0.04 3.68 3.71 3hypB1 PRO 95 HD3 0.00 0.24 -0.37 -0.04 3.65 3.48 3hypB1 GLU 96 H 0.01 0.17 -0.10 -0.55 8.60 8.13 3hypB1 GLU 96 HA 0.00 0.09 0.35 -0.75 4.29 3.98 3hypB1 GLU 96 HB2 0.00 0.04 0.08 -0.04 2.09 2.18 3hypB1 GLU 96 HB3 0.02 -0.03 0.06 -0.04 1.99 1.99 3hypB1 GLU 96 HG2 0.00 0.02 -0.31 -0.04 2.34 2.01 3hypB1 GLU 96 HG3 -0.01 0.01 0.00 -0.04 2.34 2.30 3hypB1 LEU 97 H 0.05 0.10 -0.27 -0.55 8.37 7.70 3hypB1 LEU 97 HA 0.11 0.08 0.35 -0.75 4.35 4.13 3hypB1 LEU 97 HB2 0.10 -0.02 0.05 -0.04 1.64 1.73 3hypB1 LEU 97 HB3 0.12 0.08 0.06 -0.04 1.64 1.86 3hypB1 LEU 97 HG 0.37 0.01 -0.28 -0.04 1.64 1.70 3hypB1 LEU 97 HD13 0.41 0.01 -0.04 -0.04 0.93 1.27 3hypB1 LEU 97 HD23 0.08 -0.00 -0.08 -0.04 0.89 0.84 3hypB1 ALA 98 H 0.07 0.48 -0.08 -0.55 8.40 8.34 3hypB1 ALA 98 HA -0.05 -0.01 0.34 -0.75 4.34 3.87 3hypB1 ALA 98 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 3hypB1 ARG 99 H 0.01 0.54 -0.33 -0.55 8.46 8.12 3hypB1 ARG 99 HA -0.01 0.04 0.40 -0.75 4.34 4.01 3hypB1 ARG 99 HB2 -0.00 0.24 0.16 -0.04 1.90 2.25 3hypB1 ARG 99 HB3 -0.02 0.02 0.06 -0.04 1.80 1.82 3hypB1 ARG 99 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.59 3hypB1 ARG 99 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.65 3hypB1 ARG 99 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.12 3hypB1 ARG 99 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 3hypB1 ASP 100 H -0.05 0.64 0.03 -0.55 8.40 8.47 3hypB1 ASP 100 HA -0.15 -0.01 0.39 -0.75 4.63 4.10 3hypB1 ASP 100 HB2 -0.20 0.08 0.18 -0.04 2.71 2.73 3hypB1 ASP 100 HB3 -0.54 -0.04 0.03 -0.04 2.70 2.11 3hypB1 PHE 101 H 0.01 0.28 -0.68 -0.55 8.34 7.40 3hypB1 PHE 101 HA 0.08 0.22 0.93 -0.75 4.62 5.09 3hypB1 PHE 101 HB2 -0.23 0.02 0.03 -0.04 3.15 2.93 3hypB1 PHE 101 HB3 0.09 -0.06 0.12 -0.04 3.06 3.18 3hypB1 PHE 101 HD2 0.19 0.07 -0.06 -0.04 7.28 7.44 3hypB1 PHE 101 HE2 0.30 -0.04 -0.07 -0.04 7.38 7.54 3hypB1 PHE 101 HZ 0.41 -0.02 -0.07 -0.04 7.32 7.60 3hypB1 GLY 102 H 0.01 0.53 -0.18 -0.55 8.43 8.24 3hypB1 GLY 102 HA2 0.01 0.03 0.32 -0.51 4.01 3.86 3hypB1 GLY 102 HA3 0.03 -0.04 0.26 -0.51 4.01 3.76 3hypB1 ILE 103 H -0.07 0.25 -0.45 -0.55 8.25 7.43 3hypB1 ILE 103 HA -0.11 -0.03 0.40 -0.75 4.18 3.69 3hypB1 ILE 103 HB -0.13 0.00 0.00 -0.04 1.89 1.72 3hypB1 ILE 103 HG12 -0.45 0.13 0.01 -0.04 1.49 1.14 3hypB1 ILE 103 HG13 -0.82 -0.12 -0.00 -0.04 1.21 0.22 3hypB1 ILE 103 HG23 -0.11 -0.02 -0.22 -0.04 0.93 0.54 3hypB1 ILE 103 HD13 -0.85 0.01 -0.03 -0.04 0.88 -0.03 3hypB1 GLN 104 H -0.02 0.04 0.13 -0.55 8.47 8.08 3hypB1 GLN 104 HA 0.03 0.15 0.73 -0.75 4.36 4.51 3hypB1 GLN 104 HB2 0.02 -0.13 0.13 -0.04 2.15 2.13 3hypB1 GLN 104 HB3 0.03 -0.05 0.01 -0.04 2.02 1.97 3hypB1 GLN 104 HG2 0.01 0.11 -0.27 -0.04 2.40 2.22 3hypB1 GLN 104 HG3 0.01 0.40 -0.24 -0.04 2.39 2.52 3hypB1 GLN 104 HE21 0.01 -0.08 -0.00 -0.04 6.97 6.86 3hypB1 GLN 104 HE22 0.01 0.20 0.02 -0.04 7.69 7.88 3hypB1 GLY 105 H 0.03 0.11 0.15 -0.55 8.43 8.17 3hypB1 GLY 105 HA2 0.07 0.08 0.63 -0.51 4.01 4.28 3hypB1 GLY 105 HA3 0.04 0.03 0.30 -0.51 4.01 3.87 3hypB1 ILE 106 H 0.07 0.19 0.15 -0.55 8.25 8.12 3hypB1 ILE 106 HA -0.01 0.12 0.83 -0.75 4.18 4.36 3hypB1 ILE 106 HB -0.06 -0.01 0.09 -0.04 1.89 1.87 3hypB1 ILE 106 HG12 0.04 0.13 -0.51 -0.04 1.49 1.11 3hypB1 ILE 106 HG13 -0.07 -0.03 -0.14 -0.04 1.21 0.93 3hypB1 ILE 106 HG23 -0.28 -0.01 -0.06 -0.04 0.93 0.53 3hypB1 ILE 106 HD13 -0.09 -0.01 -0.23 -0.04 0.88 0.50 3hypB1 PRO 107 HA -0.01 0.15 0.53 -0.51 4.44 4.60 3hypB1 PRO 107 HB2 0.02 0.13 -0.12 -0.04 2.28 2.27 3hypB1 PRO 107 HB3 0.01 -0.10 0.05 -0.04 2.02 1.94 3hypB1 PRO 107 HG2 0.03 0.18 -0.27 -0.04 2.03 1.93 3hypB1 PRO 107 HG3 0.01 -0.02 -0.12 -0.04 2.03 1.86 3hypB1 PRO 107 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 3hypB1 PRO 107 HD3 -0.00 -0.07 0.15 -0.04 3.65 3.68 3hypB1 THR 108 H 0.05 0.46 0.35 -0.55 8.28 8.59 3hypB1 THR 108 HA 0.04 0.19 0.97 -0.75 4.39 4.84 3hypB1 THR 108 HB -0.10 -0.08 0.21 -0.04 4.32 4.31 3hypB1 THR 108 HG23 0.02 0.01 -0.18 -0.04 1.22 1.02 3hypB1 ILE 109 H 0.06 0.55 0.21 -0.55 8.25 8.52 3hypB1 ILE 109 HA -0.04 0.23 1.14 -0.75 4.18 4.76 3hypB1 ILE 109 HB -0.13 0.00 0.04 -0.04 1.89 1.77 3hypB1 ILE 109 HG12 0.00 -0.14 -0.56 -0.04 1.49 0.75 3hypB1 ILE 109 HG13 0.03 0.30 -0.11 -0.04 1.21 1.39 3hypB1 ILE 109 HG23 -0.33 -0.01 -0.13 -0.04 0.93 0.42 3hypB1 ILE 109 HD13 0.02 -0.04 -0.15 -0.04 0.88 0.68 3hypB1 TRP 110 H -0.04 0.64 0.40 -0.55 7.97 8.43 3hypB1 TRP 110 HA -0.27 0.31 1.04 -0.75 4.62 4.94 3hypB1 TRP 110 HB2 -0.07 -0.03 0.22 -0.04 3.23 3.32 3hypB1 TRP 110 HB3 -0.13 0.03 -0.10 -0.04 3.23 2.99 3hypB1 TRP 110 HD1 -0.10 0.04 -0.57 -0.04 7.22 6.55 3hypB1 TRP 110 HE1 -0.19 0.01 -0.14 -0.04 10.20 9.84 3hypB1 TRP 110 HE3 -0.05 -0.03 -0.10 -0.04 7.59 7.37 3hypB1 TRP 110 HZ2 -0.26 0.09 -0.04 -0.04 7.44 7.19 3hypB1 TRP 110 HZ3 -0.29 -0.01 -0.08 -0.04 7.13 6.71 3hypB1 TRP 110 HH2 -1.68 0.02 -0.06 -0.04 7.19 5.42 3hypB1 PHE 111 H -0.06 0.66 0.29 -0.55 8.34 8.69 3hypB1 PHE 111 HA 0.02 0.21 1.05 -0.75 4.62 5.14 3hypB1 PHE 111 HB2 -0.13 -0.04 0.18 -0.04 3.15 3.12 3hypB1 PHE 111 HB3 -0.05 0.05 -0.03 -0.04 3.06 2.99 3hypB1 PHE 111 HD2 -0.14 0.06 -0.11 -0.04 7.28 7.05 3hypB1 PHE 111 HE2 -0.13 -0.02 -0.15 -0.04 7.38 7.04 3hypB1 PHE 111 HZ 0.12 -0.05 -0.15 -0.04 7.32 7.20 3hypB1 VAL 112 H 0.06 0.84 0.30 -0.55 8.24 8.89 3hypB1 VAL 112 HA -0.08 0.20 0.92 -0.75 4.13 4.41 3hypB1 VAL 112 HB -0.27 -0.07 0.10 -0.04 2.12 1.83 3hypB1 VAL 112 HG13 0.04 0.05 -0.05 -0.04 0.97 0.96 3hypB1 VAL 112 HG23 0.14 -0.00 -0.19 -0.04 0.95 0.86 3hypB1 PRO 113 HA -0.00 0.12 0.65 -0.51 4.44 4.70 3hypB1 PRO 113 HB2 0.04 0.04 -0.04 -0.04 2.28 2.27 3hypB1 PRO 113 HB3 0.01 0.18 0.13 -0.04 2.02 2.30 3hypB1 PRO 113 HG2 -0.01 0.09 -0.18 -0.04 2.03 1.89 3hypB1 PRO 113 HG3 -0.02 0.02 -0.06 -0.04 2.03 1.93 3hypB1 PRO 113 HD2 0.00 0.16 -0.09 -0.04 3.68 3.71 3hypB1 PRO 113 HD3 -0.07 0.20 0.27 -0.04 3.65 4.01 3hypB1 MET 114 H 0.08 0.20 0.15 -0.55 8.47 8.34 3hypB1 MET 114 HA 0.35 0.11 0.35 -0.75 4.52 4.58 3hypB1 MET 114 HB2 0.10 -0.02 0.07 -0.04 2.15 2.27 3hypB1 MET 114 HB3 0.14 0.00 0.00 -0.04 2.03 2.14 3hypB1 MET 114 HG2 0.18 -0.04 -0.15 -0.04 2.63 2.58 3hypB1 MET 114 HG3 0.12 0.03 -0.05 -0.04 2.56 2.63 3hypB1 MET 114 HE3 0.11 -0.02 -0.02 -0.04 2.10 2.12 3hypB1 LYS 115 H 0.09 0.15 -0.19 -0.55 8.42 7.91 3hypB1 LYS 115 HA 0.13 0.12 0.54 -0.75 4.32 4.35 3hypB1 LYS 115 HB2 0.06 -0.03 -0.00 -0.04 1.87 1.86 3hypB1 LYS 115 HB3 0.07 -0.05 0.04 -0.04 1.79 1.81 3hypB1 LYS 115 HG2 0.09 0.02 -0.71 -0.04 1.46 0.81 3hypB1 LYS 115 HG3 0.06 -0.05 -0.10 -0.04 1.46 1.33 3hypB1 LYS 115 HD2 0.05 -0.08 0.01 -0.04 1.69 1.63 3hypB1 LYS 115 HD3 0.07 -0.03 0.14 -0.04 1.68 1.82 3hypB1 LYS 115 HE2 0.04 -0.09 0.03 -0.04 2.99 2.92 3hypB1 LYS 115 HE3 0.07 0.18 0.12 -0.04 2.99 3.32 3hypB1 GLY 116 H 0.14 0.10 0.07 -0.55 8.43 8.19 3hypB1 GLY 116 HA2 0.07 -0.05 0.35 -0.51 4.01 3.87 3hypB1 GLY 116 HA3 0.04 0.23 0.84 -0.51 4.01 4.60 3hypB1 GLU 117 H -0.04 0.06 0.14 -0.55 8.60 8.22 3hypB1 GLU 117 HA -0.37 0.09 0.56 -0.75 4.29 3.82 3hypB1 GLU 117 HB2 -0.16 -0.03 0.09 -0.04 2.09 1.95 3hypB1 GLU 117 HB3 -0.33 0.11 0.07 -0.04 1.99 1.80 3hypB1 GLU 117 HG2 -0.03 -0.09 0.05 -0.04 2.34 2.23 3hypB1 GLU 117 HG3 -0.08 -0.01 0.06 -0.04 2.34 2.26 3hypB1 PRO 118 HA -0.28 0.28 0.67 -0.51 4.44 4.59 3hypB1 PRO 118 HB2 -1.15 -0.05 -0.08 -0.04 2.28 0.96 3hypB1 PRO 118 HB3 -0.64 -0.01 -0.08 -0.04 2.02 1.25 3hypB1 PRO 118 HG2 -1.81 -0.02 0.02 -0.04 2.03 0.18 3hypB1 PRO 118 HG3 -0.59 0.06 0.03 -0.04 2.03 1.49 3hypB1 PRO 118 HD2 -1.22 0.04 0.20 -0.04 3.68 2.65 3hypB1 PRO 118 HD3 -1.36 0.19 0.22 -0.04 3.65 2.66 3hypB1 GLN 119 H -0.15 0.47 0.35 -0.55 8.47 8.59 3hypB1 GLN 119 HA -0.20 0.14 0.87 -0.75 4.36 4.41 3hypB1 GLN 119 HB2 -0.06 0.01 0.18 -0.04 2.15 2.25 3hypB1 GLN 119 HB3 -0.14 -0.03 -0.04 -0.04 2.02 1.77 3hypB1 GLN 119 HG2 -0.11 -0.00 0.05 -0.04 2.40 2.29 3hypB1 GLN 119 HG3 -0.10 0.10 -0.00 -0.04 2.39 2.35 3hypB1 GLN 119 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 3hypB1 GLN 119 HE22 -0.05 0.06 -0.00 -0.04 7.69 7.66 3hypB1 VAL 120 H -0.15 0.20 0.14 -0.55 8.24 7.89 3hypB1 VAL 120 HA -0.03 0.33 1.13 -0.75 4.13 4.81 3hypB1 VAL 120 HB -0.09 -0.03 0.08 -0.04 2.12 2.05 3hypB1 VAL 120 HG13 0.23 -0.01 -0.20 -0.04 0.97 0.95 3hypB1 VAL 120 HG23 -0.63 0.03 -0.26 -0.04 0.95 0.06 3hypB1 ASN 121 H 0.06 0.67 0.27 -0.55 8.53 8.99 3hypB1 ASN 121 HA 0.04 0.15 1.04 -0.75 4.76 5.24 3hypB1 ASN 121 HB2 0.07 -0.02 -0.10 -0.04 2.88 2.79 3hypB1 ASN 121 HB3 0.16 -0.03 0.08 -0.04 2.79 2.96 3hypB1 ASN 121 HD21 0.13 -0.00 -0.07 -0.04 7.03 7.04 3hypB1 ASN 121 HD22 0.09 -0.01 0.03 -0.04 7.74 7.81 3hypB1 MET 122 H 0.05 0.17 0.11 -0.55 8.47 8.25 3hypB1 MET 122 HA 0.05 0.05 0.66 -0.75 4.52 4.53 3hypB1 MET 122 HB2 0.04 0.02 0.15 -0.04 2.15 2.32 3hypB1 MET 122 HB3 0.04 0.00 0.14 -0.04 2.03 2.17 3hypB1 MET 122 HG2 0.04 -0.01 0.02 -0.04 2.63 2.64 3hypB1 MET 122 HG3 0.04 0.00 0.05 -0.04 2.56 2.61 3hypB1 MET 122 HE3 0.03 0.02 0.03 -0.04 2.10 2.14 3hypB1 GLY 123 H 0.05 0.52 0.24 -0.55 8.43 8.69 3hypB1 GLY 123 HA2 0.05 -0.03 0.23 -0.51 4.01 3.74 3hypB1 GLY 123 HA3 0.05 0.11 0.62 -0.51 4.01 4.28 3hypB1 ALA 124 H 0.05 0.05 0.13 -0.55 8.40 8.08 3hypB1 ALA 124 HA 0.05 0.09 0.33 -0.75 4.34 4.05 3hypB1 ALA 124 HB3 0.04 -0.01 0.05 -0.04 1.41 1.45 3hypB1 LEU 125 H 0.06 0.19 0.13 -0.55 8.37 8.21 3hypB1 LEU 125 HA 0.07 0.16 0.73 -0.75 4.35 4.55 3hypB1 LEU 125 HB2 0.15 -0.01 -0.11 -0.04 1.64 1.62 3hypB1 LEU 125 HB3 0.13 -0.09 -0.04 -0.04 1.64 1.59 3hypB1 LEU 125 HG 0.15 0.13 -0.72 -0.04 1.64 1.15 3hypB1 LEU 125 HD13 0.37 -0.00 -0.18 -0.04 0.93 1.08 3hypB1 LEU 125 HD23 0.17 0.01 -0.06 -0.04 0.89 0.97 3hypB1 SER 126 H 0.04 0.14 0.15 -0.55 8.46 8.25 3hypB1 SER 126 HA 0.03 0.24 0.76 -0.75 4.49 4.77 3hypB1 SER 126 HB2 0.01 0.02 0.11 -0.04 3.95 4.05 3hypB1 SER 126 HB3 0.02 0.13 0.07 -0.04 3.93 4.11 3hypB1 LYS 127 H 0.02 0.24 0.17 -0.55 8.42 8.30 3hypB1 LYS 127 HA 0.04 0.09 0.30 -0.75 4.32 3.99 3hypB1 LYS 127 HB2 0.02 0.04 0.18 -0.04 1.87 2.07 3hypB1 LYS 127 HB3 0.02 -0.00 0.08 -0.04 1.79 1.84 3hypB1 LYS 127 HG2 0.04 0.01 -0.07 -0.04 1.46 1.40 3hypB1 LYS 127 HG3 0.05 0.03 0.08 -0.04 1.46 1.58 3hypB1 LYS 127 HD2 0.02 0.01 0.06 -0.04 1.69 1.74 3hypB1 LYS 127 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 3hypB1 LYS 127 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 3hypB1 LYS 127 HE3 0.05 0.01 -0.02 -0.04 2.99 2.99 3hypB1 GLU 128 H 0.01 0.02 -0.39 -0.55 8.60 7.69 3hypB1 GLU 128 HA -0.01 0.12 0.42 -0.75 4.29 4.08 3hypB1 GLU 128 HB2 -0.01 0.01 0.06 -0.04 2.09 2.12 3hypB1 GLU 128 HB3 -0.02 -0.07 0.07 -0.04 1.99 1.93 3hypB1 GLU 128 HG2 -0.04 0.02 -0.17 -0.04 2.34 2.11 3hypB1 GLU 128 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 3hypB1 GLN 129 H -0.02 0.03 -0.05 -0.55 8.47 7.88 3hypB1 GLN 129 HA -0.17 0.08 0.36 -0.75 4.36 3.87 3hypB1 GLN 129 HB2 0.02 -0.06 0.12 -0.04 2.15 2.18 3hypB1 GLN 129 HB3 -0.09 0.08 0.03 -0.04 2.02 2.01 3hypB1 GLN 129 HG2 -0.06 0.07 0.04 -0.04 2.40 2.41 3hypB1 GLN 129 HG3 -0.02 -0.12 0.12 -0.04 2.39 2.33 3hypB1 GLN 129 HE21 0.02 0.06 0.02 -0.04 6.97 7.03 3hypB1 GLN 129 HE22 -0.02 0.02 0.01 -0.04 7.69 7.67 3hypB1 LEU 130 H 0.03 0.63 -0.22 -0.55 8.37 8.26 3hypB1 LEU 130 HA 0.17 0.04 0.33 -0.75 4.35 4.13 3hypB1 LEU 130 HB2 0.06 0.02 -0.04 -0.04 1.64 1.64 3hypB1 LEU 130 HB3 0.10 0.03 -0.14 -0.04 1.64 1.59 3hypB1 LEU 130 HG 0.13 -0.07 -0.30 -0.04 1.64 1.37 3hypB1 LEU 130 HD13 0.07 -0.01 -0.25 -0.04 0.93 0.70 3hypB1 LEU 130 HD23 0.31 0.01 -0.13 -0.04 0.89 1.04 3hypB1 LYS 131 H 0.01 0.62 -0.05 -0.55 8.42 8.45 3hypB1 LYS 131 HA -0.07 -0.01 0.36 -0.75 4.32 3.86 3hypB1 LYS 131 HB2 0.02 0.15 0.21 -0.04 1.87 2.21 3hypB1 LYS 131 HB3 0.05 -0.02 -0.02 -0.04 1.79 1.76 3hypB1 LYS 131 HG2 0.29 -0.00 0.02 -0.04 1.46 1.74 3hypB1 LYS 131 HG3 0.11 -0.02 0.07 -0.04 1.46 1.58 3hypB1 LYS 131 HD2 0.14 -0.01 -0.02 -0.04 1.69 1.76 3hypB1 LYS 131 HD3 0.07 -0.03 -0.04 -0.04 1.68 1.64 3hypB1 LYS 131 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 3hypB1 LYS 131 HE3 0.06 0.01 -0.02 -0.04 2.99 3.00 3hypB1 GLY 132 H -0.11 0.57 -0.29 -0.55 8.43 8.06 3hypB1 GLY 132 HA2 -0.12 -0.03 0.37 -0.51 4.01 3.72 3hypB1 GLY 132 HA3 -0.25 0.06 0.31 -0.51 4.01 3.61 3hypB1 TYR 133 H -0.29 0.53 -0.12 -0.55 8.29 7.86 3hypB1 TYR 133 HA -0.30 0.01 0.45 -0.75 4.56 3.97 3hypB1 TYR 133 HB2 -0.87 0.12 0.12 -0.04 3.06 2.39 3hypB1 TYR 133 HB3 -1.46 -0.05 -0.03 -0.04 2.98 1.40 3hypB1 TYR 133 HD2 -0.26 -0.02 -0.08 -0.04 7.15 6.76 3hypB1 TYR 133 HE2 -0.03 -0.01 -0.08 -0.04 6.85 6.68 3hypB1 ILE 134 H -0.14 0.53 -0.11 -0.55 8.25 7.97 3hypB1 ILE 134 HA -0.09 -0.00 0.36 -0.75 4.18 3.69 3hypB1 ILE 134 HB -0.29 0.06 0.11 -0.04 1.89 1.72 3hypB1 ILE 134 HG12 -0.04 -0.02 -0.12 -0.04 1.49 1.27 3hypB1 ILE 134 HG13 -0.06 0.23 -0.22 -0.04 1.21 1.11 3hypB1 ILE 134 HG23 -0.69 0.00 -0.20 -0.04 0.93 0.00 3hypB1 ILE 134 HD13 -0.23 -0.02 -0.16 -0.04 0.88 0.42 3hypB1 ASP 135 H -0.08 0.80 -0.05 -0.55 8.40 8.52 3hypB1 ASP 135 HA 0.01 0.07 0.47 -0.75 4.63 4.43 3hypB1 ASP 135 HB2 -0.02 0.06 0.13 -0.04 2.71 2.84 3hypB1 ASP 135 HB3 0.02 -0.03 -0.02 -0.04 2.70 2.62 3hypB1 LYS 136 H -0.05 0.64 0.04 -0.55 8.42 8.49 3hypB1 LYS 136 HA -0.02 0.13 0.20 -0.75 4.32 3.88 3hypB1 LYS 136 HB2 -0.05 -0.06 0.11 -0.04 1.87 1.83 3hypB1 LYS 136 HB3 -0.04 0.12 0.14 -0.04 1.79 1.96 3hypB1 LYS 136 HG2 -0.00 0.01 -0.17 -0.04 1.46 1.26 3hypB1 LYS 136 HG3 -0.02 0.02 0.01 -0.04 1.46 1.43 3hypB1 LYS 136 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 3hypB1 LYS 136 HD3 -0.04 -0.04 -0.04 -0.04 1.68 1.52 3hypB1 LYS 136 HE2 -0.04 0.10 -0.15 -0.04 2.99 2.86 3hypB1 LYS 136 HE3 0.10 0.01 -0.11 -0.04 2.99 2.95 3hypB1 VAL 137 H -0.04 0.32 -0.35 -0.55 8.24 7.62 3hypB1 VAL 137 HA -0.01 0.21 0.89 -0.75 4.13 4.47 3hypB1 VAL 137 HB -0.08 0.20 0.12 -0.04 2.12 2.31 3hypB1 VAL 137 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 3hypB1 VAL 137 HG23 -0.00 -0.03 -0.08 -0.04 0.95 0.80 3hypB1 LEU 138 H -0.03 0.30 0.07 -0.55 8.37 8.16 3hypB1 LEU 138 HA 0.02 0.05 0.50 -0.75 4.35 4.15 3hypB1 LEU 138 HB2 -0.03 0.14 0.24 -0.04 1.64 1.94 3hypB1 LEU 138 HB3 -0.00 0.02 -0.02 -0.04 1.64 1.60 3hypB1 LEU 138 HG 0.05 0.03 -0.05 -0.04 1.64 1.62 3hypB1 LEU 138 HD13 0.12 -0.02 -0.23 -0.04 0.93 0.76 3hypB1 LEU 138 HD23 0.07 -0.01 -0.26 -0.04 0.89 0.64 3hypB1 LEU 139 H -0.00 0.19 -0.27 -0.55 8.37 7.73 3hypB1 LEU 139 HA 0.03 0.21 0.84 -0.75 4.35 4.67 3hypB1 LEU 139 HB2 0.03 0.07 0.15 -0.04 1.64 1.85 3hypB1 LEU 139 HB3 0.04 -0.05 0.14 -0.04 1.64 1.73 3hypB1 LEU 139 HG -0.00 0.10 -0.16 -0.04 1.64 1.53 3hypB1 LEU 139 HD13 0.13 -0.04 -0.08 -0.04 0.93 0.90 3hypB1 LEU 139 HD23 0.04 0.05 -0.11 -0.04 0.89 0.83 3hypB1 LYS 140 H 0.01 0.14 -0.44 -0.55 8.42 7.57 3hypB1 LYS 140 HA 0.01 0.14 0.25 -0.75 4.32 3.96 3hypB1 LYS 140 HB2 0.02 0.11 -0.19 -0.04 1.87 1.76 3hypB1 LYS 140 HB3 0.01 -0.06 0.15 -0.04 1.79 1.85 3hypB1 LYS 140 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 3hypB1 LYS 140 HG3 0.02 0.03 -0.25 -0.04 1.46 1.21 3hypB1 LYS 140 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 3hypB1 LYS 140 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.60 3hypB1 LYS 140 HE2 0.03 0.05 -0.16 -0.04 2.99 2.87 3hypB1 LYS 140 HE3 0.02 0.03 -0.13 -0.04 2.99 2.87 3hypB1 GLN 141 H 0.01 0.25 -0.73 -0.55 8.47 7.45 3hypB1 GLN 141 HA 0.01 0.08 0.20 -0.75 4.36 3.90 3hypB1 GLN 141 HB2 0.00 -0.06 -0.27 -0.04 2.15 1.78 3hypB1 GLN 141 HB3 0.01 -0.06 -0.04 -0.04 2.02 1.89 3hypB1 GLN 141 HG2 0.02 0.18 -0.06 -0.04 2.40 2.51 3hypB1 GLN 141 HG3 0.03 -0.15 -0.05 -0.04 2.39 2.17 3hypB1 GLN 141 HE21 0.04 -0.03 -0.00 -0.04 6.97 6.94 3hypB1 GLN 141 HE22 0.06 -0.01 0.00 -0.04 7.69 7.70