============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 4 1.000 -3.580 32.754 52.966 -99.200 -91.000 PHE 14 1.000 5.890 19.539 51.708 -99.200 -91.000 HIS 16 0.900 4.561 28.818 46.039 -99.200 -91.000 TYR 27 0.840 -5.590 38.591 56.658 -99.200 -91.000 PHE 32 1.000 -4.257 28.192 53.088 -99.200 -91.000 TYR 47 0.840 -5.881 28.635 58.904 -99.200 -91.000 TYR 50 0.840 -14.183 26.302 50.528 -99.200 -91.000 TYR 58 0.840 -14.325 32.454 33.468 -99.200 -91.000 PHE 69 1.000 -13.627 32.493 50.530 -99.200 -91.000 HIS 76 0.900 -0.826 28.128 41.617 -99.200 -91.000 TYR 77 0.840 6.605 31.008 41.473 -99.200 -91.000 PHE 98 1.000 2.602 35.499 49.869 -99.200 -91.000 HIS 105 0.900 1.936 39.173 40.695 -99.200 -91.000 HIS 106 0.900 -5.657 44.800 37.647 -99.200 -91.000 TYR 116 0.840 14.582 40.498 45.382 -99.200 -91.000 TYR 122 0.840 7.279 44.345 42.841 -99.200 -91.000 PHE 135 1.000 14.733 40.651 58.050 -99.200 -91.000 TYR 137 0.840 6.171 45.184 54.234 -99.200 -91.000 PHE 144 1.000 13.295 30.191 62.406 -99.200 -91.000 TYR 145 0.840 10.073 37.296 64.689 -99.200 -91.000 TYR 156 0.840 24.923 20.008 65.203 -99.200 -91.000 PHE 158 1.000 30.608 23.296 56.718 -99.200 -91.000 PHE 159 1.000 20.165 23.818 59.582 -99.200 -91.000 PHE 200 1.000 26.977 10.275 52.479 -99.200 -91.000 HIS 204 0.900 30.491 9.050 55.154 -99.200 -91.000 PHE 210 1.000 19.589 17.214 64.530 -99.200 -91.000 HIS 213 0.900 15.193 19.847 65.665 -99.200 -91.000 PHE 243 1.000 22.642 33.598 54.805 -99.200 -91.000 TYR 248 0.840 16.434 22.916 45.673 -99.200 -91.000 TRP 258 1.040 19.909 42.434 48.799 -99.200 -91.000 TRP6 258 1.020 19.778 41.353 50.900 -99.200 -91.000 TYR 264 0.840 25.077 37.118 53.755 -99.200 -91.000 TYR 268 0.840 23.890 32.573 41.155 -99.200 -91.000 TYR 270 0.840 24.333 22.277 44.078 -99.200 -91.000 HIS 273 0.900 18.945 18.201 32.214 -99.200 -91.000 HIS 274 0.900 25.963 19.377 35.843 -99.200 -91.000 HIS 275 0.900 25.120 19.538 40.267 -99.200 -91.000 HIS 276 0.900 17.573 20.559 36.530 -99.200 -91.000 HIS 277 0.900 15.982 13.965 38.642 -99.200 -91.000 HIS 278 0.900 22.510 16.068 42.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hbmA1 LYS 2 HA 0.08 0.04 0.30 -0.75 4.32 3.99 3hbmA1 LYS 2 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.91 3hbmA1 LYS 2 HB3 -0.01 -0.05 0.23 -0.04 1.79 1.91 3hbmA1 LYS 2 HG2 -0.22 -0.11 -0.15 -0.04 1.46 0.94 3hbmA1 LYS 2 HG3 -0.04 -0.02 -0.05 -0.04 1.46 1.31 3hbmA1 LYS 2 HD2 -0.11 -0.08 0.02 -0.04 1.69 1.47 3hbmA1 LYS 2 HD3 -0.27 0.30 -0.09 -0.04 1.68 1.58 3hbmA1 LYS 2 HE2 -0.24 0.06 0.00 -0.04 2.99 2.77 3hbmA1 LYS 2 HE3 -0.55 -0.06 -0.09 -0.04 2.99 2.25 3hbmA1 VAL 3 H 0.08 0.74 0.37 -0.55 8.24 8.88 3hbmA1 VAL 3 HA -0.14 0.20 1.00 -0.75 4.13 4.43 3hbmA1 VAL 3 HB -0.20 0.01 0.11 -0.04 2.12 1.99 3hbmA1 VAL 3 HG13 -0.65 -0.03 -0.20 -0.04 0.97 0.05 3hbmA1 VAL 3 HG23 -0.60 0.01 -0.11 -0.04 0.95 0.21 3hbmA1 LEU 4 H -0.37 0.69 0.42 -0.55 8.37 8.56 3hbmA1 LEU 4 HA -0.40 0.26 0.92 -0.75 4.35 4.38 3hbmA1 LEU 4 HB2 -2.29 0.05 -0.12 -0.04 1.64 -0.76 3hbmA1 LEU 4 HB3 -0.72 -0.03 0.09 -0.04 1.64 0.93 3hbmA1 LEU 4 HG -0.39 -0.04 -0.48 -0.04 1.64 0.69 3hbmA1 LEU 4 HD13 -0.39 0.02 -0.39 -0.04 0.93 0.13 3hbmA1 LEU 4 HD23 -0.55 -0.02 -0.18 -0.04 0.89 0.11 3hbmA1 PHE 5 H -0.25 0.77 0.39 -0.55 8.34 8.70 3hbmA1 PHE 5 HA -0.35 0.22 1.07 -0.75 4.62 4.81 3hbmA1 PHE 5 HB2 -1.78 0.02 0.22 -0.04 3.15 1.57 3hbmA1 PHE 5 HB3 -0.65 -0.08 -0.08 -0.04 3.06 2.21 3hbmA1 PHE 5 HD2 -0.46 0.05 -0.08 -0.04 7.28 6.75 3hbmA1 PHE 5 HE2 -0.05 -0.00 -0.08 -0.04 7.38 7.20 3hbmA1 PHE 5 HZ 0.06 0.01 -0.24 -0.04 7.32 7.11 3hbmA1 ARG 6 H -0.12 0.76 0.32 -0.55 8.46 8.86 3hbmA1 ARG 6 HA 0.01 0.25 1.09 -0.75 4.34 4.93 3hbmA1 ARG 6 HB2 -0.09 0.04 0.01 -0.04 1.90 1.82 3hbmA1 ARG 6 HB3 -0.06 -0.04 0.17 -0.04 1.80 1.83 3hbmA1 ARG 6 HG2 -0.10 -0.05 -0.07 -0.04 1.67 1.41 3hbmA1 ARG 6 HG3 0.00 -0.09 -0.32 -0.04 1.67 1.23 3hbmA1 ARG 6 HD2 0.02 0.32 0.08 -0.04 3.22 3.59 3hbmA1 ARG 6 HD3 -0.05 -0.02 -0.05 -0.04 3.22 3.05 3hbmA1 SER 7 H 0.14 0.58 0.20 -0.55 8.46 8.83 3hbmA1 SER 7 HA 0.06 0.11 0.73 -0.75 4.49 4.63 3hbmA1 SER 7 HB2 0.10 0.05 -0.34 -0.04 3.95 3.72 3hbmA1 SER 7 HB3 0.24 0.01 -0.16 -0.04 3.93 3.98 3hbmA1 ASP 8 H -0.19 0.16 0.25 -0.55 8.40 8.08 3hbmA1 ASP 8 HA 0.06 0.25 1.08 -0.75 4.63 5.27 3hbmA1 ASP 8 HB2 -0.15 -0.07 0.10 -0.04 2.71 2.55 3hbmA1 ASP 8 HB3 0.02 0.05 0.07 -0.04 2.70 2.81 3hbmA1 SER 9 H 0.04 0.35 0.29 -0.55 8.46 8.59 3hbmA1 SER 9 HA 0.11 0.25 0.57 -0.75 4.49 4.67 3hbmA1 SER 9 HB2 0.21 0.09 0.14 -0.04 3.95 4.36 3hbmA1 SER 9 HB3 0.07 -0.00 0.06 -0.04 3.93 4.02 3hbmA1 SER 10 H 0.17 0.44 0.17 -0.55 8.46 8.70 3hbmA1 SER 10 HA 0.11 0.16 -0.11 -0.75 4.49 3.89 3hbmA1 SER 10 HB2 0.06 0.19 0.17 -0.04 3.95 4.32 3hbmA1 SER 10 HB3 0.06 0.19 -0.06 -0.04 3.93 4.09 3hbmA1 SER 11 H 0.07 0.56 0.22 -0.55 8.46 8.77 3hbmA1 SER 11 HA -0.02 0.10 0.58 -0.75 4.49 4.40 3hbmA1 SER 11 HB2 0.03 -0.03 0.12 -0.04 3.95 4.02 3hbmA1 SER 11 HB3 0.01 0.06 0.07 -0.04 3.93 4.03 3hbmA1 GLN 12 H 0.03 0.08 -0.09 -0.55 8.47 7.94 3hbmA1 GLN 12 HA 0.00 0.16 0.42 -0.75 4.36 4.18 3hbmA1 GLN 12 HB2 0.03 -0.09 0.08 -0.04 2.15 2.13 3hbmA1 GLN 12 HB3 0.02 0.06 -0.04 -0.04 2.02 2.02 3hbmA1 GLN 12 HG2 0.02 0.07 0.01 -0.04 2.40 2.46 3hbmA1 GLN 12 HG3 0.03 -0.04 0.06 -0.04 2.39 2.39 3hbmA1 GLN 12 HE21 0.03 0.04 0.01 -0.04 6.97 7.01 3hbmA1 GLN 12 HE22 0.03 -0.01 0.03 -0.04 7.69 7.69 3hbmA1 ILE 13 H 0.04 0.02 -0.13 -0.55 8.25 7.62 3hbmA1 ILE 13 HA 0.05 0.08 0.40 -0.75 4.18 3.96 3hbmA1 ILE 13 HB 0.06 -0.08 -0.05 -0.04 1.89 1.77 3hbmA1 ILE 13 HG12 0.00 0.01 -0.01 -0.04 1.49 1.45 3hbmA1 ILE 13 HG13 0.03 -0.04 -0.04 -0.04 1.21 1.12 3hbmA1 ILE 13 HG23 0.08 0.02 -0.12 -0.04 0.93 0.87 3hbmA1 ILE 13 HD13 0.00 0.01 -0.14 -0.04 0.88 0.71 3hbmA1 GLY 14 H 0.00 0.36 -0.34 -0.55 8.43 7.91 3hbmA1 GLY 14 HA2 -0.24 0.10 0.35 -0.51 4.01 3.71 3hbmA1 GLY 14 HA3 -0.08 0.06 0.82 -0.51 4.01 4.30 3hbmA1 PHE 15 H -0.07 0.07 0.21 -0.55 8.34 8.00 3hbmA1 PHE 15 HA -0.01 0.21 0.75 -0.75 4.62 4.81 3hbmA1 PHE 15 HB2 -0.04 -0.08 0.09 -0.04 3.15 3.08 3hbmA1 PHE 15 HB3 -0.03 0.06 0.13 -0.04 3.06 3.17 3hbmA1 PHE 15 HD2 -0.02 -0.01 -0.20 -0.04 7.28 7.01 3hbmA1 PHE 15 HE2 -0.01 0.11 -0.10 -0.04 7.38 7.34 3hbmA1 PHE 15 HZ -0.01 0.08 -0.06 -0.04 7.32 7.28 3hbmA1 GLY 16 H 0.00 0.13 -0.03 -0.55 8.43 7.98 3hbmA1 GLY 16 HA2 -0.04 0.06 0.25 -0.51 4.01 3.77 3hbmA1 GLY 16 HA3 -0.15 0.06 0.33 -0.51 4.01 3.74 3hbmA1 HIS 17 H -0.08 0.14 -0.13 -0.55 8.41 7.79 3hbmA1 HIS 17 HA -0.19 0.09 0.51 -0.75 4.63 4.29 3hbmA1 HIS 17 HB2 -0.07 0.10 0.14 -0.04 3.26 3.40 3hbmA1 HIS 17 HB3 -0.16 0.14 0.11 -0.04 3.20 3.25 3hbmA1 HIS 17 HD2 -0.02 0.07 0.02 -0.04 6.97 6.99 3hbmA1 HIS 17 HE1 -0.50 -0.02 -0.06 -0.04 7.75 7.13 3hbmA1 ILE 18 H 0.09 0.10 -0.16 -0.55 8.25 7.74 3hbmA1 ILE 18 HA 0.07 0.10 0.26 -0.75 4.18 3.85 3hbmA1 ILE 18 HB -0.04 -0.01 0.07 -0.04 1.89 1.87 3hbmA1 ILE 18 HG12 0.06 0.04 -0.21 -0.04 1.49 1.33 3hbmA1 ILE 18 HG13 -0.04 -0.09 -0.16 -0.04 1.21 0.88 3hbmA1 ILE 18 HG23 -0.21 0.02 -0.19 -0.04 0.93 0.52 3hbmA1 ILE 18 HD13 0.08 0.04 -0.26 -0.04 0.88 0.70 3hbmA1 LYS 19 H 0.01 0.53 -0.12 -0.55 8.42 8.28 3hbmA1 LYS 19 HA -0.03 0.10 0.37 -0.75 4.32 4.01 3hbmA1 LYS 19 HB2 0.01 -0.06 0.07 -0.04 1.87 1.85 3hbmA1 LYS 19 HB3 0.01 0.02 -0.02 -0.04 1.79 1.76 3hbmA1 LYS 19 HG2 0.04 0.11 0.06 -0.04 1.46 1.63 3hbmA1 LYS 19 HG3 0.07 -0.11 -0.03 -0.04 1.46 1.35 3hbmA1 LYS 19 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.68 3hbmA1 LYS 19 HD3 -0.07 0.03 -0.07 -0.04 1.68 1.53 3hbmA1 LYS 19 HE2 -0.07 -0.08 -0.01 -0.04 2.99 2.79 3hbmA1 LYS 19 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 3hbmA1 ARG 20 H -0.04 0.44 -0.07 -0.55 8.46 8.24 3hbmA1 ARG 20 HA 0.03 0.08 0.57 -0.75 4.34 4.27 3hbmA1 ARG 20 HB2 0.07 0.01 0.13 -0.04 1.90 2.06 3hbmA1 ARG 20 HB3 -0.03 -0.08 0.17 -0.04 1.80 1.82 3hbmA1 ARG 20 HG2 -0.18 0.18 0.27 -0.04 1.67 1.90 3hbmA1 ARG 20 HG3 -0.26 0.03 -0.09 -0.04 1.67 1.31 3hbmA1 ARG 20 HD2 0.05 -0.00 0.01 -0.04 3.22 3.24 3hbmA1 ARG 20 HD3 -0.11 -0.09 0.02 -0.04 3.22 3.00 3hbmA1 ASP 21 H -0.03 0.56 -0.20 -0.55 8.40 8.19 3hbmA1 ASP 21 HA 0.20 0.00 0.36 -0.75 4.63 4.44 3hbmA1 ASP 21 HB2 0.07 0.07 0.07 -0.04 2.71 2.87 3hbmA1 ASP 21 HB3 -0.51 -0.01 -0.05 -0.04 2.70 2.09 3hbmA1 LEU 22 H -0.00 0.55 -0.18 -0.55 8.37 8.19 3hbmA1 LEU 22 HA 0.07 0.05 0.41 -0.75 4.35 4.12 3hbmA1 LEU 22 HB2 0.00 0.10 0.11 -0.04 1.64 1.81 3hbmA1 LEU 22 HB3 0.04 -0.01 -0.01 -0.04 1.64 1.62 3hbmA1 LEU 22 HG -0.11 0.12 -0.00 -0.04 1.64 1.61 3hbmA1 LEU 22 HD13 -0.11 -0.03 -0.09 -0.04 0.93 0.66 3hbmA1 LEU 22 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.76 3hbmA1 VAL 23 H 0.06 0.30 -0.34 -0.55 8.24 7.71 3hbmA1 VAL 23 HA 0.08 0.05 0.49 -0.75 4.13 4.00 3hbmA1 VAL 23 HB 0.09 0.11 0.11 -0.04 2.12 2.39 3hbmA1 VAL 23 HG13 0.08 -0.03 -0.26 -0.04 0.97 0.72 3hbmA1 VAL 23 HG23 0.06 0.03 -0.09 -0.04 0.95 0.90 3hbmA1 LEU 24 H 0.17 0.39 -0.07 -0.55 8.37 8.32 3hbmA1 LEU 24 HA 0.15 0.06 0.33 -0.75 4.35 4.14 3hbmA1 LEU 24 HB2 0.32 -0.03 0.05 -0.04 1.64 1.94 3hbmA1 LEU 24 HB3 0.47 0.07 0.10 -0.04 1.64 2.24 3hbmA1 LEU 24 HG 0.42 0.02 -0.22 -0.04 1.64 1.82 3hbmA1 LEU 24 HD13 0.10 0.00 -0.02 -0.04 0.93 0.97 3hbmA1 LEU 24 HD23 0.23 -0.02 -0.10 -0.04 0.89 0.96 3hbmA1 ALA 25 H 0.15 0.54 -0.27 -0.55 8.40 8.27 3hbmA1 ALA 25 HA 0.43 -0.03 0.30 -0.75 4.34 4.28 3hbmA1 ALA 25 HB3 -0.16 0.03 0.00 -0.04 1.41 1.24 3hbmA1 LYS 26 H 0.14 0.35 -0.53 -0.55 8.42 7.83 3hbmA1 LYS 26 HA 0.14 0.07 0.39 -0.75 4.32 4.16 3hbmA1 LYS 26 HB2 0.06 0.11 0.05 -0.04 1.87 2.04 3hbmA1 LYS 26 HB3 0.06 -0.07 0.09 -0.04 1.79 1.83 3hbmA1 LYS 26 HG2 0.13 -0.04 0.04 -0.04 1.46 1.55 3hbmA1 LYS 26 HG3 0.11 0.22 0.15 -0.04 1.46 1.90 3hbmA1 LYS 26 HD2 0.06 -0.02 0.05 -0.04 1.69 1.74 3hbmA1 LYS 26 HD3 0.05 -0.03 0.04 -0.04 1.68 1.69 3hbmA1 LYS 26 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.97 3hbmA1 LYS 26 HE3 0.05 -0.13 0.02 -0.04 2.99 2.89 3hbmA1 GLN 27 H 0.03 0.52 -0.42 -0.55 8.47 8.05 3hbmA1 GLN 27 HA -0.15 0.03 0.46 -0.75 4.36 3.94 3hbmA1 GLN 27 HB2 -0.61 0.07 0.03 -0.04 2.15 1.60 3hbmA1 GLN 27 HB3 -0.58 -0.08 0.05 -0.04 2.02 1.37 3hbmA1 GLN 27 HG2 -0.04 0.07 0.06 -0.04 2.40 2.45 3hbmA1 GLN 27 HG3 -0.11 -0.08 0.02 -0.04 2.39 2.18 3hbmA1 GLN 27 HE21 -0.06 -0.03 -0.06 -0.04 6.97 6.78 3hbmA1 GLN 27 HE22 -0.03 0.02 -0.09 -0.04 7.69 7.55 3hbmA1 TYR 28 H 0.11 0.53 -0.27 -0.55 8.29 8.12 3hbmA1 TYR 28 HA 0.03 0.13 0.80 -0.75 4.56 4.77 3hbmA1 TYR 28 HB2 0.05 0.07 -0.06 -0.04 3.06 3.07 3hbmA1 TYR 28 HB3 0.02 -0.07 -0.05 -0.04 2.98 2.84 3hbmA1 TYR 28 HD2 0.04 0.04 -0.08 -0.04 7.15 7.10 3hbmA1 TYR 28 HE2 -0.04 -0.02 -0.12 -0.04 6.85 6.63 3hbmA1 SER 29 H 0.17 0.09 0.15 -0.55 8.46 8.32 3hbmA1 SER 29 HA 0.13 0.25 0.77 -0.75 4.49 4.89 3hbmA1 SER 29 HB2 0.08 -0.01 0.08 -0.04 3.95 4.06 3hbmA1 SER 29 HB3 0.07 0.03 -0.01 -0.04 3.93 3.98 3hbmA1 ASP 30 H 0.13 0.07 0.02 -0.55 8.40 8.07 3hbmA1 ASP 30 HA 0.13 0.18 0.87 -0.75 4.63 5.05 3hbmA1 ASP 30 HB2 0.07 -0.01 0.04 -0.04 2.71 2.77 3hbmA1 ASP 30 HB3 0.07 0.14 0.25 -0.04 2.70 3.12 3hbmA1 VAL 31 H 0.16 0.27 0.02 -0.55 8.24 8.13 3hbmA1 VAL 31 HA 0.05 0.20 0.86 -0.75 4.13 4.49 3hbmA1 VAL 31 HB -0.40 0.02 -0.00 -0.04 2.12 1.70 3hbmA1 VAL 31 HG13 -0.32 -0.03 -0.22 -0.04 0.97 0.35 3hbmA1 VAL 31 HG23 0.06 0.01 -0.25 -0.04 0.95 0.73 3hbmA1 SER 32 H 0.08 0.50 0.37 -0.55 8.46 8.86 3hbmA1 SER 32 HA 0.32 0.24 0.70 -0.75 4.49 5.00 3hbmA1 SER 32 HB2 0.29 -0.05 0.03 -0.04 3.95 4.19 3hbmA1 SER 32 HB3 0.51 -0.01 0.09 -0.04 3.93 4.49 3hbmA1 PHE 33 H 0.39 0.73 0.39 -0.55 8.34 9.30 3hbmA1 PHE 33 HA 0.10 0.16 1.03 -0.75 4.62 5.15 3hbmA1 PHE 33 HB2 0.05 0.06 0.08 -0.04 3.15 3.30 3hbmA1 PHE 33 HB3 0.04 -0.03 0.00 -0.04 3.06 3.04 3hbmA1 PHE 33 HD2 -0.01 -0.00 -0.27 -0.04 7.28 6.96 3hbmA1 PHE 33 HE2 -0.40 -0.02 -0.17 -0.04 7.38 6.75 3hbmA1 PHE 33 HZ -0.80 -0.00 -0.30 -0.04 7.32 6.18 3hbmA1 ALA 34 H 0.11 0.69 0.38 -0.55 8.40 9.03 3hbmA1 ALA 34 HA 0.19 0.25 0.86 -0.75 4.34 4.89 3hbmA1 ALA 34 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 3hbmA1 CYS 35 H 0.13 0.78 0.28 -0.55 8.50 9.14 3hbmA1 CYS 35 HA 0.11 0.16 1.05 -0.75 4.58 5.15 3hbmA1 CYS 35 HB2 0.07 0.01 -0.05 -0.04 2.97 2.97 3hbmA1 CYS 35 HB3 0.07 -0.03 0.06 -0.04 2.97 3.03 3hbmA1 LEU 36 H 0.09 0.07 0.15 -0.55 8.37 8.13 3hbmA1 LEU 36 HA 0.06 0.24 0.79 -0.75 4.35 4.68 3hbmA1 LEU 36 HB2 0.08 -0.12 0.08 -0.04 1.64 1.64 3hbmA1 LEU 36 HB3 0.06 0.12 -0.09 -0.04 1.64 1.68 3hbmA1 LEU 36 HG 0.06 -0.05 -0.07 -0.04 1.64 1.54 3hbmA1 LEU 36 HD13 0.07 -0.02 -0.06 -0.04 0.93 0.88 3hbmA1 LEU 36 HD23 0.04 0.07 -0.21 -0.04 0.89 0.74 3hbmA1 PRO 37 HA 0.03 0.02 0.68 -0.51 4.44 4.66 3hbmA1 PRO 37 HB2 0.02 0.00 0.06 -0.04 2.28 2.33 3hbmA1 PRO 37 HB3 0.03 0.04 0.11 -0.04 2.02 2.15 3hbmA1 PRO 37 HG2 0.03 0.00 0.16 -0.04 2.03 2.18 3hbmA1 PRO 37 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 3hbmA1 PRO 37 HD2 0.04 0.13 0.26 -0.04 3.68 4.07 3hbmA1 PRO 37 HD3 0.05 0.14 0.26 -0.04 3.65 4.05 3hbmA1 LEU 38 H 0.03 0.21 0.26 -0.55 8.37 8.32 3hbmA1 LEU 38 HA 0.04 0.19 0.81 -0.75 4.35 4.63 3hbmA1 LEU 38 HB2 0.05 0.10 0.13 -0.04 1.64 1.87 3hbmA1 LEU 38 HB3 0.04 -0.06 0.10 -0.04 1.64 1.68 3hbmA1 LEU 38 HG 0.05 0.01 -0.53 -0.04 1.64 1.13 3hbmA1 LEU 38 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 3hbmA1 LEU 38 HD23 0.05 0.03 -0.01 -0.04 0.89 0.91 3hbmA1 GLU 39 H 0.03 0.17 0.16 -0.55 8.60 8.41 3hbmA1 GLU 39 HA 0.03 0.07 0.54 -0.75 4.29 4.18 3hbmA1 GLU 39 HB2 0.03 -0.03 0.22 -0.04 2.09 2.26 3hbmA1 GLU 39 HB3 0.03 0.04 0.05 -0.04 1.99 2.07 3hbmA1 GLU 39 HG2 0.03 0.01 0.09 -0.04 2.34 2.43 3hbmA1 GLU 39 HG3 0.02 0.05 0.07 -0.04 2.34 2.45 3hbmA1 GLY 40 H 0.04 0.21 0.27 -0.55 8.43 8.40 3hbmA1 GLY 40 HA2 0.08 0.11 0.35 -0.51 4.01 4.04 3hbmA1 GLY 40 HA3 0.10 -0.03 0.46 -0.51 4.01 4.03 3hbmA1 SER 41 H 0.04 0.34 -0.07 -0.55 8.46 8.23 3hbmA1 SER 41 HA 0.06 -0.02 0.04 -0.75 4.49 3.82 3hbmA1 SER 41 HB2 0.01 -0.01 0.18 -0.04 3.95 4.09 3hbmA1 SER 41 HB3 0.03 0.18 0.23 -0.04 3.93 4.32 3hbmA1 LEU 42 H -0.10 0.12 0.06 -0.55 8.37 7.90 3hbmA1 LEU 42 HA -0.23 0.24 0.77 -0.75 4.35 4.37 3hbmA1 LEU 42 HB2 -0.24 -0.01 0.05 -0.04 1.64 1.39 3hbmA1 LEU 42 HB3 -0.29 0.04 0.14 -0.04 1.64 1.49 3hbmA1 LEU 42 HG -0.95 -0.04 -0.04 -0.04 1.64 0.56 3hbmA1 LEU 42 HD13 -0.45 -0.00 -0.01 -0.04 0.93 0.43 3hbmA1 LEU 42 HD23 -0.85 0.03 -0.04 -0.04 0.89 -0.01 3hbmA1 ILE 43 H -0.07 0.08 -0.40 -0.55 8.25 7.31 3hbmA1 ILE 43 HA -0.11 0.09 0.26 -0.75 4.18 3.67 3hbmA1 ILE 43 HB -0.03 -0.04 0.06 -0.04 1.89 1.84 3hbmA1 ILE 43 HG12 -0.01 0.08 -0.03 -0.04 1.49 1.48 3hbmA1 ILE 43 HG13 -0.02 -0.17 0.03 -0.04 1.21 1.01 3hbmA1 ILE 43 HG23 -0.03 0.04 -0.11 -0.04 0.93 0.78 3hbmA1 ILE 43 HD13 0.02 0.02 -0.09 -0.04 0.88 0.78 3hbmA1 ASP 44 H -0.08 0.03 -0.27 -0.55 8.40 7.54 3hbmA1 ASP 44 HA -0.08 0.23 0.47 -0.75 4.63 4.50 3hbmA1 ASP 44 HB2 -0.06 -0.04 -0.01 -0.04 2.71 2.56 3hbmA1 ASP 44 HB3 -0.06 0.06 0.05 -0.04 2.70 2.72 3hbmA1 GLU 45 H -0.14 0.14 -0.30 -0.55 8.60 7.76 3hbmA1 GLU 45 HA -0.11 0.11 0.64 -0.75 4.29 4.18 3hbmA1 GLU 45 HB2 -0.17 -0.11 0.07 -0.04 2.09 1.84 3hbmA1 GLU 45 HB3 -0.20 0.02 0.05 -0.04 1.99 1.82 3hbmA1 GLU 45 HG2 -0.11 0.06 0.09 -0.04 2.34 2.33 3hbmA1 GLU 45 HG3 -0.14 -0.09 0.01 -0.04 2.34 2.08 3hbmA1 ILE 46 H -0.17 0.28 -0.30 -0.55 8.25 7.52 3hbmA1 ILE 46 HA -0.23 0.04 0.32 -0.75 4.18 3.55 3hbmA1 ILE 46 HB -0.22 0.18 0.15 -0.04 1.89 1.96 3hbmA1 ILE 46 HG12 -0.46 -0.03 -0.11 -0.04 1.49 0.86 3hbmA1 ILE 46 HG13 -0.27 0.13 -0.09 -0.04 1.21 0.94 3hbmA1 ILE 46 HG23 -0.47 -0.06 -0.18 -0.04 0.93 0.18 3hbmA1 ILE 46 HD13 -0.43 -0.05 -0.13 -0.04 0.88 0.22 3hbmA1 PRO 47 HA -0.19 0.13 0.36 -0.51 4.44 4.23 3hbmA1 PRO 47 HB2 -0.38 0.01 0.19 -0.04 2.28 2.06 3hbmA1 PRO 47 HB3 -0.22 0.02 0.10 -0.04 2.02 1.87 3hbmA1 PRO 47 HG2 -0.96 0.04 -0.10 -0.04 2.03 0.98 3hbmA1 PRO 47 HG3 -0.29 -0.01 0.05 -0.04 2.03 1.74 3hbmA1 PRO 47 HD2 -0.20 -0.01 0.10 -0.04 3.68 3.53 3hbmA1 PRO 47 HD3 -0.20 0.26 0.27 -0.04 3.65 3.94 3hbmA1 TYR 48 H -0.05 0.17 -0.65 -0.55 8.29 7.20 3hbmA1 TYR 48 HA 0.04 0.20 0.78 -0.75 4.56 4.83 3hbmA1 TYR 48 HB2 0.15 -0.13 -0.22 -0.04 3.06 2.82 3hbmA1 TYR 48 HB3 0.18 0.30 -0.02 -0.04 2.98 3.40 3hbmA1 TYR 48 HD2 0.01 -0.01 -0.08 -0.04 7.15 7.04 3hbmA1 TYR 48 HE2 0.05 0.00 -0.07 -0.04 6.85 6.79 3hbmA1 PRO 49 HA -0.02 0.02 0.49 -0.51 4.44 4.42 3hbmA1 PRO 49 HB2 0.00 -0.04 0.04 -0.04 2.28 2.25 3hbmA1 PRO 49 HB3 -0.07 0.02 0.10 -0.04 2.02 2.03 3hbmA1 PRO 49 HG2 0.21 0.10 0.17 -0.04 2.03 2.46 3hbmA1 PRO 49 HG3 0.11 0.03 0.11 -0.04 2.03 2.23 3hbmA1 PRO 49 HD2 0.31 0.35 0.36 -0.04 3.68 4.66 3hbmA1 PRO 49 HD3 0.14 0.12 0.18 -0.04 3.65 4.04 3hbmA1 VAL 50 H -0.08 0.20 0.19 -0.55 8.24 8.01 3hbmA1 VAL 50 HA 0.14 0.16 0.93 -0.75 4.13 4.61 3hbmA1 VAL 50 HB -0.02 -0.01 0.15 -0.04 2.12 2.19 3hbmA1 VAL 50 HG13 0.05 -0.05 -0.22 -0.04 0.97 0.71 3hbmA1 VAL 50 HG23 -0.03 0.08 -0.06 -0.04 0.95 0.90 3hbmA1 TYR 51 H 0.25 0.76 0.27 -0.55 8.29 9.02 3hbmA1 TYR 51 HA 0.07 0.06 0.71 -0.75 4.56 4.65 3hbmA1 TYR 51 HB2 0.07 -0.00 0.22 -0.04 3.06 3.31 3hbmA1 TYR 51 HB3 0.07 -0.01 -0.01 -0.04 2.98 2.98 3hbmA1 TYR 51 HD2 0.11 0.07 0.00 -0.04 7.15 7.29 3hbmA1 TYR 51 HE2 0.20 0.03 -0.05 -0.04 6.85 6.99 3hbmA1 GLU 52 H 0.11 0.17 0.17 -0.55 8.60 8.50 3hbmA1 GLU 52 HA 0.08 0.26 0.83 -0.75 4.29 4.70 3hbmA1 GLU 52 HB2 0.05 -0.02 0.16 -0.04 2.09 2.24 3hbmA1 GLU 52 HB3 0.05 0.02 0.02 -0.04 1.99 2.03 3hbmA1 GLU 52 HG2 0.03 -0.02 -0.07 -0.04 2.34 2.24 3hbmA1 GLU 52 HG3 0.02 0.10 -0.11 -0.04 2.34 2.31 3hbmA1 LEU 53 H 0.07 0.61 0.27 -0.55 8.37 8.77 3hbmA1 LEU 53 HA 0.06 0.06 0.61 -0.75 4.35 4.33 3hbmA1 LEU 53 HB2 0.05 -0.05 -0.04 -0.04 1.64 1.55 3hbmA1 LEU 53 HB3 0.03 0.07 0.01 -0.04 1.64 1.72 3hbmA1 LEU 53 HG 0.07 0.07 -0.21 -0.04 1.64 1.54 3hbmA1 LEU 53 HD13 0.02 -0.03 -0.28 -0.04 0.93 0.61 3hbmA1 LEU 53 HD23 0.03 0.01 -0.17 -0.04 0.89 0.71 3hbmA1 SER 54 H 0.04 0.15 0.18 -0.55 8.46 8.29 3hbmA1 SER 54 HA 0.04 0.16 0.56 -0.75 4.49 4.49 3hbmA1 SER 54 HB2 0.03 0.01 0.14 -0.04 3.95 4.09 3hbmA1 SER 54 HB3 0.04 0.07 0.10 -0.04 3.93 4.10 3hbmA1 SER 55 H 0.03 0.21 -0.13 -0.55 8.46 8.02 3hbmA1 SER 55 HA 0.03 0.19 0.60 -0.75 4.49 4.55 3hbmA1 SER 55 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 3hbmA1 SER 55 HB3 0.03 0.16 -0.26 -0.04 3.93 3.82 3hbmA1 GLU 56 H 0.02 0.20 0.10 -0.55 8.60 8.38 3hbmA1 GLU 56 HA -0.00 0.19 0.66 -0.75 4.29 4.39 3hbmA1 GLU 56 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 3hbmA1 GLU 56 HB3 -0.00 0.02 0.15 -0.04 1.99 2.11 3hbmA1 GLU 56 HG2 0.02 0.01 -0.01 -0.04 2.34 2.31 3hbmA1 GLU 56 HG3 0.03 -0.01 -0.08 -0.04 2.34 2.24 3hbmA1 SER 57 H 0.02 0.03 -0.39 -0.55 8.46 7.58 3hbmA1 SER 57 HA 0.04 0.11 0.46 -0.75 4.49 4.34 3hbmA1 SER 57 HB2 0.06 0.12 0.07 -0.04 3.95 4.15 3hbmA1 SER 57 HB3 0.05 0.02 0.05 -0.04 3.93 4.02 3hbmA1 ILE 58 H -0.01 0.21 0.22 -0.55 8.25 8.12 3hbmA1 ILE 58 HA -0.09 0.12 0.36 -0.75 4.18 3.82 3hbmA1 ILE 58 HB -0.11 0.04 0.17 -0.04 1.89 1.95 3hbmA1 ILE 58 HG12 -0.17 0.01 0.05 -0.04 1.49 1.35 3hbmA1 ILE 58 HG13 -0.21 0.01 0.03 -0.04 1.21 1.00 3hbmA1 ILE 58 HG23 -0.39 0.01 -0.04 -0.04 0.93 0.47 3hbmA1 ILE 58 HD13 -0.11 0.01 0.02 -0.04 0.88 0.76 3hbmA1 TYR 59 H 0.11 0.04 -0.28 -0.55 8.29 7.61 3hbmA1 TYR 59 HA -0.01 0.14 0.41 -0.75 4.56 4.35 3hbmA1 TYR 59 HB2 -0.01 -0.05 0.02 -0.04 3.06 2.98 3hbmA1 TYR 59 HB3 -0.01 0.09 -0.00 -0.04 2.98 3.02 3hbmA1 TYR 59 HD2 -0.01 -0.02 0.01 -0.04 7.15 7.09 3hbmA1 TYR 59 HE2 -0.01 0.05 -0.02 -0.04 6.85 6.82 3hbmA1 GLU 60 H 0.07 0.19 -0.40 -0.55 8.60 7.91 3hbmA1 GLU 60 HA 0.05 0.12 0.52 -0.75 4.29 4.24 3hbmA1 GLU 60 HB2 0.04 -0.08 0.04 -0.04 2.09 2.05 3hbmA1 GLU 60 HB3 0.02 0.14 0.01 -0.04 1.99 2.12 3hbmA1 GLU 60 HG2 0.03 0.05 -0.17 -0.04 2.34 2.20 3hbmA1 GLU 60 HG3 0.04 0.05 0.05 -0.04 2.34 2.43 3hbmA1 LEU 61 H -0.02 0.27 -0.19 -0.55 8.37 7.89 3hbmA1 LEU 61 HA -0.04 0.06 0.46 -0.75 4.35 4.08 3hbmA1 LEU 61 HB2 -0.06 -0.02 0.02 -0.04 1.64 1.54 3hbmA1 LEU 61 HB3 -0.08 0.13 0.10 -0.04 1.64 1.75 3hbmA1 LEU 61 HG -0.09 0.05 -0.28 -0.04 1.64 1.28 3hbmA1 LEU 61 HD13 -0.10 -0.00 -0.04 -0.04 0.93 0.74 3hbmA1 LEU 61 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 3hbmA1 ILE 62 H -0.05 0.48 -0.12 -0.55 8.25 8.00 3hbmA1 ILE 62 HA -0.04 0.06 0.42 -0.75 4.18 3.87 3hbmA1 ILE 62 HB -0.01 -0.04 0.12 -0.04 1.89 1.92 3hbmA1 ILE 62 HG12 -0.09 0.04 -0.01 -0.04 1.49 1.39 3hbmA1 ILE 62 HG13 -0.15 0.05 0.01 -0.04 1.21 1.08 3hbmA1 ILE 62 HG23 0.03 0.02 -0.16 -0.04 0.93 0.78 3hbmA1 ILE 62 HD13 -0.34 -0.03 -0.20 -0.04 0.88 0.26 3hbmA1 ASN 63 H 0.04 0.49 -0.26 -0.55 8.53 8.26 3hbmA1 ASN 63 HA 0.03 0.04 0.40 -0.75 4.76 4.48 3hbmA1 ASN 63 HB2 0.05 0.02 0.14 -0.04 2.88 3.04 3hbmA1 ASN 63 HB3 0.03 0.10 0.16 -0.04 2.79 3.05 3hbmA1 ASN 63 HD21 0.02 -0.01 -0.08 -0.04 7.03 6.92 3hbmA1 ASN 63 HD22 0.02 0.02 -0.10 -0.04 7.74 7.63 3hbmA1 LEU 64 H -0.00 0.39 -0.29 -0.55 8.37 7.92 3hbmA1 LEU 64 HA -0.03 0.02 0.39 -0.75 4.35 3.97 3hbmA1 LEU 64 HB2 -0.05 -0.03 0.07 -0.04 1.64 1.59 3hbmA1 LEU 64 HB3 -0.05 0.12 0.13 -0.04 1.64 1.80 3hbmA1 LEU 64 HG -0.04 0.04 -0.29 -0.04 1.64 1.31 3hbmA1 LEU 64 HD13 -0.55 -0.01 -0.00 -0.04 0.93 0.33 3hbmA1 LEU 64 HD23 -0.16 -0.02 -0.08 -0.04 0.89 0.59 3hbmA1 ILE 65 H 0.01 0.45 -0.18 -0.55 8.25 7.98 3hbmA1 ILE 65 HA 0.32 -0.02 0.35 -0.75 4.18 4.07 3hbmA1 ILE 65 HB 0.00 0.08 0.12 -0.04 1.89 2.05 3hbmA1 ILE 65 HG12 -0.07 -0.02 -0.09 -0.04 1.49 1.27 3hbmA1 ILE 65 HG13 -0.07 0.00 -0.03 -0.04 1.21 1.07 3hbmA1 ILE 65 HG23 0.04 0.01 -0.17 -0.04 0.93 0.77 3hbmA1 ILE 65 HD13 -0.08 -0.03 -0.17 -0.04 0.88 0.55 3hbmA1 LYS 66 H 0.02 0.51 -0.14 -0.55 8.42 8.26 3hbmA1 LYS 66 HA 0.00 0.09 0.46 -0.75 4.32 4.12 3hbmA1 LYS 66 HB2 0.01 0.03 0.17 -0.04 1.87 2.04 3hbmA1 LYS 66 HB3 0.00 -0.03 0.01 -0.04 1.79 1.73 3hbmA1 LYS 66 HG2 0.01 0.06 0.07 -0.04 1.46 1.55 3hbmA1 LYS 66 HG3 0.01 0.03 0.04 -0.04 1.46 1.49 3hbmA1 LYS 66 HD2 0.03 -0.10 -0.12 -0.04 1.69 1.46 3hbmA1 LYS 66 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 3hbmA1 LYS 66 HE2 0.02 0.02 0.06 -0.04 2.99 3.04 3hbmA1 LYS 66 HE3 0.02 0.19 -0.00 -0.04 2.99 3.16 3hbmA1 GLU 67 H -0.01 0.58 -0.06 -0.55 8.60 8.56 3hbmA1 GLU 67 HA -0.03 0.03 0.34 -0.75 4.29 3.88 3hbmA1 GLU 67 HB2 -0.03 0.02 0.14 -0.04 2.09 2.18 3hbmA1 GLU 67 HB3 -0.02 -0.05 0.00 -0.04 1.99 1.88 3hbmA1 GLU 67 HG2 -0.00 0.13 0.10 -0.04 2.34 2.53 3hbmA1 GLU 67 HG3 0.00 -0.10 -0.00 -0.04 2.34 2.20 3hbmA1 GLU 68 H -0.08 0.49 -0.14 -0.55 8.60 8.32 3hbmA1 GLU 68 HA -0.19 0.14 0.72 -0.75 4.29 4.20 3hbmA1 GLU 68 HB2 -0.30 0.15 0.06 -0.04 2.09 1.96 3hbmA1 GLU 68 HB3 -0.94 -0.02 0.01 -0.04 1.99 0.99 3hbmA1 GLU 68 HG2 -0.12 -0.06 -0.11 -0.04 2.34 2.01 3hbmA1 GLU 68 HG3 -0.21 -0.07 -0.03 -0.04 2.34 1.98 3hbmA1 LYS 69 H -0.10 0.24 -0.46 -0.55 8.42 7.55 3hbmA1 LYS 69 HA -0.06 0.10 0.31 -0.75 4.32 3.91 3hbmA1 LYS 69 HB2 -0.13 0.08 -0.08 -0.04 1.87 1.70 3hbmA1 LYS 69 HB3 -0.07 -0.06 0.14 -0.04 1.79 1.75 3hbmA1 LYS 69 HG2 -0.05 0.03 0.03 -0.04 1.46 1.43 3hbmA1 LYS 69 HG3 -0.08 0.09 -0.24 -0.04 1.46 1.19 3hbmA1 LYS 69 HD2 -0.06 -0.02 -0.06 -0.04 1.69 1.51 3hbmA1 LYS 69 HD3 -0.04 -0.05 -0.00 -0.04 1.68 1.54 3hbmA1 LYS 69 HE2 -0.03 -0.09 -0.00 -0.04 2.99 2.83 3hbmA1 LYS 69 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 3hbmA1 PHE 70 H -0.02 0.14 -0.13 -0.55 8.34 7.79 3hbmA1 PHE 70 HA -0.06 0.10 0.42 -0.75 4.62 4.32 3hbmA1 PHE 70 HB2 -0.09 -0.07 -0.01 -0.04 3.15 2.93 3hbmA1 PHE 70 HB3 -0.11 -0.01 -0.15 -0.04 3.06 2.76 3hbmA1 PHE 70 HD2 -0.10 0.02 -0.37 -0.04 7.28 6.78 3hbmA1 PHE 70 HE2 -0.16 0.02 -0.20 -0.04 7.38 7.00 3hbmA1 PHE 70 HZ 0.02 -0.05 -0.13 -0.04 7.32 7.13 3hbmA1 GLU 71 H 0.08 0.75 0.38 -0.55 8.60 9.26 3hbmA1 GLU 71 HA -0.00 0.15 0.75 -0.75 4.29 4.43 3hbmA1 GLU 71 HB2 -0.01 0.10 0.17 -0.04 2.09 2.31 3hbmA1 GLU 71 HB3 -0.02 -0.10 0.08 -0.04 1.99 1.91 3hbmA1 GLU 71 HG2 -0.02 -0.04 -0.01 -0.04 2.34 2.24 3hbmA1 GLU 71 HG3 -0.02 0.18 -0.05 -0.04 2.34 2.41 3hbmA1 LEU 72 H -0.04 0.39 0.28 -0.55 8.37 8.45 3hbmA1 LEU 72 HA -0.12 0.22 0.86 -0.75 4.35 4.56 3hbmA1 LEU 72 HB2 -0.15 0.05 -0.11 -0.04 1.64 1.38 3hbmA1 LEU 72 HB3 -0.26 -0.01 0.05 -0.04 1.64 1.38 3hbmA1 LEU 72 HG -0.36 -0.07 -0.43 -0.04 1.64 0.73 3hbmA1 LEU 72 HD13 -0.17 0.03 -0.21 -0.04 0.93 0.54 3hbmA1 LEU 72 HD23 -0.43 -0.00 -0.13 -0.04 0.89 0.28 3hbmA1 LEU 73 H -0.16 0.81 0.28 -0.55 8.37 8.75 3hbmA1 LEU 73 HA -0.31 0.25 1.00 -0.75 4.35 4.54 3hbmA1 LEU 73 HB2 -0.16 0.02 -0.05 -0.04 1.64 1.41 3hbmA1 LEU 73 HB3 -0.14 0.04 0.11 -0.04 1.64 1.61 3hbmA1 LEU 73 HG -0.16 -0.06 -0.43 -0.04 1.64 0.95 3hbmA1 LEU 73 HD13 -0.23 0.05 -0.11 -0.04 0.93 0.60 3hbmA1 LEU 73 HD23 -0.10 -0.02 -0.13 -0.04 0.89 0.60 3hbmA1 ILE 74 H -0.46 0.86 0.37 -0.55 8.25 8.46 3hbmA1 ILE 74 HA -0.27 0.27 1.02 -0.75 4.18 4.46 3hbmA1 ILE 74 HB -1.26 -0.05 0.13 -0.04 1.89 0.67 3hbmA1 ILE 74 HG12 -0.41 0.01 -0.10 -0.04 1.49 0.94 3hbmA1 ILE 74 HG13 -0.64 -0.02 -0.28 -0.04 1.21 0.24 3hbmA1 ILE 74 HG23 -0.12 -0.02 -0.16 -0.04 0.93 0.59 3hbmA1 ILE 74 HD13 -0.86 0.01 -0.15 -0.04 0.88 -0.16 3hbmA1 ILE 75 H -0.09 0.81 0.42 -0.55 8.25 8.84 3hbmA1 ILE 75 HA -0.03 0.16 1.06 -0.75 4.18 4.62 3hbmA1 ILE 75 HB -0.02 -0.02 0.22 -0.04 1.89 2.03 3hbmA1 ILE 75 HG12 -0.07 -0.02 -0.12 -0.04 1.49 1.24 3hbmA1 ILE 75 HG13 -0.09 0.09 -0.16 -0.04 1.21 1.02 3hbmA1 ILE 75 HG23 0.02 -0.04 -0.00 -0.04 0.93 0.87 3hbmA1 ILE 75 HD13 -0.03 -0.00 -0.07 -0.04 0.88 0.74 3hbmA1 ASP 76 H 0.03 0.75 0.20 -0.55 8.40 8.84 3hbmA1 ASP 76 HA -0.01 0.11 0.81 -0.75 4.63 4.78 3hbmA1 ASP 76 HB2 -0.28 0.08 -0.13 -0.04 2.71 2.34 3hbmA1 ASP 76 HB3 -0.11 -0.02 0.15 -0.04 2.70 2.69 3hbmA1 HIS 77 H -0.03 0.35 -0.04 -0.55 8.41 8.14 3hbmA1 HIS 77 HA -0.34 0.03 0.91 -0.75 4.63 4.48 3hbmA1 HIS 77 HB2 -0.09 0.23 -0.34 -0.04 3.26 3.02 3hbmA1 HIS 77 HB3 -0.05 0.01 0.03 -0.04 3.20 3.15 3hbmA1 HIS 77 HD2 -0.04 0.03 -0.18 -0.04 6.97 6.73 3hbmA1 HIS 77 HE1 0.01 0.07 -0.01 -0.04 7.75 7.77 3hbmA1 TYR 78 H -0.15 0.15 0.16 -0.55 8.29 7.90 3hbmA1 TYR 78 HA 0.12 0.17 0.49 -0.75 4.56 4.58 3hbmA1 TYR 78 HB2 0.02 -0.03 0.12 -0.04 3.06 3.13 3hbmA1 TYR 78 HB3 0.07 0.07 0.06 -0.04 2.98 3.14 3hbmA1 TYR 78 HD2 0.10 0.04 0.06 -0.04 7.15 7.31 3hbmA1 TYR 78 HE2 0.17 -0.03 0.00 -0.04 6.85 6.95 3hbmA1 GLY 79 H 0.80 -0.01 -0.30 -0.55 8.43 8.37 3hbmA1 GLY 79 HA2 0.14 0.14 0.40 -0.51 4.01 4.18 3hbmA1 GLY 79 HA3 0.18 -0.01 0.24 -0.51 4.01 3.91 3hbmA1 ILE 80 H 0.11 0.35 -0.42 -0.55 8.25 7.73 3hbmA1 ILE 80 HA -0.06 0.07 0.83 -0.75 4.18 4.27 3hbmA1 ILE 80 HB 0.02 0.10 0.14 -0.04 1.89 2.11 3hbmA1 ILE 80 HG12 -0.33 -0.16 -0.14 -0.04 1.49 0.81 3hbmA1 ILE 80 HG13 -0.13 0.05 -0.05 -0.04 1.21 1.04 3hbmA1 ILE 80 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.76 3hbmA1 ILE 80 HD13 -0.22 0.03 -0.13 -0.04 0.88 0.52 3hbmA1 SER 81 H -0.01 0.08 0.14 -0.55 8.46 8.11 3hbmA1 SER 81 HA 0.01 0.27 0.46 -0.75 4.49 4.47 3hbmA1 SER 81 HB2 -0.01 0.01 0.17 -0.04 3.95 4.08 3hbmA1 SER 81 HB3 0.00 0.14 0.07 -0.04 3.93 4.11 3hbmA1 VAL 82 H -0.03 0.24 0.18 -0.55 8.24 8.07 3hbmA1 VAL 82 HA 0.00 0.08 0.54 -0.75 4.13 4.01 3hbmA1 VAL 82 HB -0.02 -0.03 0.09 -0.04 2.12 2.11 3hbmA1 VAL 82 HG13 0.02 0.00 -0.13 -0.04 0.97 0.82 3hbmA1 VAL 82 HG23 -0.09 0.03 -0.02 -0.04 0.95 0.83 3hbmA1 ASP 83 H -0.02 0.10 -0.07 -0.55 8.40 7.86 3hbmA1 ASP 83 HA -0.05 0.15 0.44 -0.75 4.63 4.41 3hbmA1 ASP 83 HB2 -0.02 -0.05 0.10 -0.04 2.71 2.69 3hbmA1 ASP 83 HB3 -0.03 0.05 0.01 -0.04 2.70 2.69 3hbmA1 ASP 84 H -0.03 -0.01 -0.36 -0.55 8.40 7.45 3hbmA1 ASP 84 HA -0.09 0.04 0.41 -0.75 4.63 4.24 3hbmA1 ASP 84 HB2 -0.04 0.15 0.13 -0.04 2.71 2.92 3hbmA1 ASP 84 HB3 -0.07 0.05 -0.01 -0.04 2.70 2.63 3hbmA1 GLU 85 H -0.01 0.53 -0.10 -0.55 8.60 8.48 3hbmA1 GLU 85 HA -0.01 0.01 0.38 -0.75 4.29 3.92 3hbmA1 GLU 85 HB2 0.09 -0.01 0.20 -0.04 2.09 2.32 3hbmA1 GLU 85 HB3 0.09 0.26 0.08 -0.04 1.99 2.38 3hbmA1 GLU 85 HG2 0.04 -0.02 -0.03 -0.04 2.34 2.29 3hbmA1 GLU 85 HG3 0.04 0.10 -0.01 -0.04 2.34 2.42 3hbmA1 LYS 86 H -0.05 0.46 -0.20 -0.55 8.42 8.07 3hbmA1 LYS 86 HA -0.26 0.08 0.45 -0.75 4.32 3.83 3hbmA1 LYS 86 HB2 -0.13 0.08 0.19 -0.04 1.87 1.97 3hbmA1 LYS 86 HB3 -0.23 -0.02 0.02 -0.04 1.79 1.51 3hbmA1 LYS 86 HG2 -0.70 0.00 0.03 -0.04 1.46 0.75 3hbmA1 LYS 86 HG3 -0.12 0.25 0.07 -0.04 1.46 1.61 3hbmA1 LYS 86 HD2 -0.10 -0.09 -0.07 -0.04 1.69 1.38 3hbmA1 LYS 86 HD3 -0.18 0.02 -0.02 -0.04 1.68 1.45 3hbmA1 LYS 86 HE2 -0.10 0.04 -0.06 -0.04 2.99 2.84 3hbmA1 LYS 86 HE3 -0.03 -0.07 -0.13 -0.04 2.99 2.71 3hbmA1 LEU 87 H -0.08 0.47 -0.14 -0.55 8.37 8.07 3hbmA1 LEU 87 HA -0.07 0.03 0.45 -0.75 4.35 4.01 3hbmA1 LEU 87 HB2 -0.09 0.03 0.13 -0.04 1.64 1.67 3hbmA1 LEU 87 HB3 -0.14 0.07 0.17 -0.04 1.64 1.70 3hbmA1 LEU 87 HG -0.24 0.01 -0.21 -0.04 1.64 1.15 3hbmA1 LEU 87 HD13 -0.00 0.00 0.03 -0.04 0.93 0.91 3hbmA1 LEU 87 HD23 -0.42 -0.03 -0.04 -0.04 0.89 0.36 3hbmA1 ILE 88 H -0.08 0.64 -0.04 -0.55 8.25 8.22 3hbmA1 ILE 88 HA -0.08 -0.02 0.41 -0.75 4.18 3.73 3hbmA1 ILE 88 HB -0.04 0.12 0.11 -0.04 1.89 2.03 3hbmA1 ILE 88 HG12 -0.10 -0.05 -0.04 -0.04 1.49 1.26 3hbmA1 ILE 88 HG13 -0.12 -0.00 0.04 -0.04 1.21 1.09 3hbmA1 ILE 88 HG23 -0.05 0.00 -0.22 -0.04 0.93 0.62 3hbmA1 ILE 88 HD13 -0.08 -0.03 -0.15 -0.04 0.88 0.58 3hbmA1 LYS 89 H -0.00 0.53 -0.22 -0.55 8.42 8.17 3hbmA1 LYS 89 HA 0.00 0.06 0.35 -0.75 4.32 3.98 3hbmA1 LYS 89 HB2 0.12 0.07 0.11 -0.04 1.87 2.12 3hbmA1 LYS 89 HB3 0.07 0.08 0.14 -0.04 1.79 2.04 3hbmA1 LYS 89 HG2 0.16 -0.05 -0.06 -0.04 1.46 1.47 3hbmA1 LYS 89 HG3 0.06 -0.02 -0.21 -0.04 1.46 1.25 3hbmA1 LYS 89 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.59 3hbmA1 LYS 89 HD3 0.01 0.05 -0.01 -0.04 1.68 1.68 3hbmA1 LYS 89 HE2 -0.04 -0.08 -0.06 -0.04 2.99 2.77 3hbmA1 LYS 89 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.84 3hbmA1 LEU 90 H -0.02 0.52 -0.07 -0.55 8.37 8.25 3hbmA1 LEU 90 HA 0.00 0.04 0.44 -0.75 4.35 4.07 3hbmA1 LEU 90 HB2 -0.03 0.00 0.12 -0.04 1.64 1.69 3hbmA1 LEU 90 HB3 -0.02 0.01 0.18 -0.04 1.64 1.77 3hbmA1 LEU 90 HG 0.00 0.02 -0.20 -0.04 1.64 1.42 3hbmA1 LEU 90 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.92 3hbmA1 LEU 90 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.79 3hbmA1 GLU 91 H -0.02 0.59 -0.11 -0.55 8.60 8.51 3hbmA1 GLU 91 HA 0.02 0.06 0.33 -0.75 4.29 3.93 3hbmA1 GLU 91 HB2 -0.02 0.06 0.08 -0.04 2.09 2.17 3hbmA1 GLU 91 HB3 0.03 -0.05 0.01 -0.04 1.99 1.94 3hbmA1 GLU 91 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 3hbmA1 GLU 91 HG3 0.10 -0.12 -0.02 -0.04 2.34 2.26 3hbmA1 THR 92 H -0.01 0.34 -0.19 -0.55 8.28 7.88 3hbmA1 THR 92 HA 0.00 0.22 1.04 -0.75 4.39 4.90 3hbmA1 THR 92 HB -0.00 0.02 0.00 -0.04 4.32 4.30 3hbmA1 THR 92 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 3hbmA1 GLY 93 H -0.00 0.42 0.09 -0.55 8.43 8.39 3hbmA1 GLY 93 HA2 -0.00 0.07 0.38 -0.51 4.01 3.94 3hbmA1 GLY 93 HA3 -0.01 0.03 0.51 -0.51 4.01 4.04 3hbmA1 VAL 94 H -0.01 -0.07 -0.58 -0.55 8.24 7.02 3hbmA1 VAL 94 HA -0.02 0.16 0.37 -0.75 4.13 3.88 3hbmA1 VAL 94 HB -0.02 0.00 -0.10 -0.04 2.12 1.97 3hbmA1 VAL 94 HG13 -0.05 -0.04 -0.33 -0.04 0.97 0.51 3hbmA1 VAL 94 HG23 -0.03 0.07 -0.37 -0.04 0.95 0.58 3hbmA1 LYS 95 H -0.05 0.50 0.27 -0.55 8.42 8.59 3hbmA1 LYS 95 HA -0.06 0.07 0.71 -0.75 4.32 4.29 3hbmA1 LYS 95 HB2 -0.05 0.09 0.19 -0.04 1.87 2.05 3hbmA1 LYS 95 HB3 -0.08 0.01 0.22 -0.04 1.79 1.90 3hbmA1 LYS 95 HG2 -0.09 -0.09 -0.17 -0.04 1.46 1.06 3hbmA1 LYS 95 HG3 -0.07 -0.01 0.07 -0.04 1.46 1.41 3hbmA1 LYS 95 HD2 -0.05 0.06 0.01 -0.04 1.69 1.66 3hbmA1 LYS 95 HD3 -0.06 -0.03 -0.06 -0.04 1.68 1.49 3hbmA1 LYS 95 HE2 -0.07 -0.05 -0.10 -0.04 2.99 2.72 3hbmA1 LYS 95 HE3 -0.06 0.03 -0.02 -0.04 2.99 2.90 3hbmA1 ILE 96 H -0.09 0.13 0.20 -0.55 8.25 7.93 3hbmA1 ILE 96 HA -0.12 0.35 1.11 -0.75 4.18 4.77 3hbmA1 ILE 96 HB -0.07 -0.07 0.20 -0.04 1.89 1.91 3hbmA1 ILE 96 HG12 -0.07 -0.00 -0.16 -0.04 1.49 1.22 3hbmA1 ILE 96 HG13 -0.05 0.13 -0.44 -0.04 1.21 0.81 3hbmA1 ILE 96 HG23 -0.07 -0.02 -0.21 -0.04 0.93 0.59 3hbmA1 ILE 96 HD13 -0.00 -0.02 -0.02 -0.04 0.88 0.80 3hbmA1 LEU 97 H -0.18 0.70 0.33 -0.55 8.37 8.67 3hbmA1 LEU 97 HA -0.19 0.28 1.05 -0.75 4.35 4.73 3hbmA1 LEU 97 HB2 -0.18 0.02 0.01 -0.04 1.64 1.45 3hbmA1 LEU 97 HB3 -0.23 -0.04 0.14 -0.04 1.64 1.47 3hbmA1 LEU 97 HG -0.27 0.04 -0.13 -0.04 1.64 1.25 3hbmA1 LEU 97 HD13 -0.17 0.01 -0.11 -0.04 0.93 0.62 3hbmA1 LEU 97 HD23 -0.39 -0.02 -0.40 -0.04 0.89 0.04 3hbmA1 SER 98 H -0.23 0.66 0.29 -0.55 8.46 8.63 3hbmA1 SER 98 HA -0.12 0.15 1.14 -0.75 4.49 4.91 3hbmA1 SER 98 HB2 -0.33 -0.02 0.09 -0.04 3.95 3.64 3hbmA1 SER 98 HB3 -0.53 0.10 0.01 -0.04 3.93 3.47 3hbmA1 PHE 99 H 0.17 0.66 0.36 -0.55 8.34 8.98 3hbmA1 PHE 99 HA -0.16 0.26 0.88 -0.75 4.62 4.84 3hbmA1 PHE 99 HB2 -0.08 -0.02 0.30 -0.04 3.15 3.32 3hbmA1 PHE 99 HB3 -0.07 -0.11 0.02 -0.04 3.06 2.86 3hbmA1 PHE 99 HD2 -0.05 0.05 -0.05 -0.04 7.28 7.19 3hbmA1 PHE 99 HE2 0.05 0.00 -0.10 -0.04 7.38 7.29 3hbmA1 PHE 99 HZ 0.10 0.05 -0.13 -0.04 7.32 7.31 3hbmA1 ASP 100 H -0.02 0.70 0.39 -0.55 8.40 8.91 3hbmA1 ASP 100 HA 0.13 0.06 0.55 -0.75 4.63 4.62 3hbmA1 ASP 100 HB2 -0.12 0.18 -0.16 -0.04 2.71 2.57 3hbmA1 ASP 100 HB3 0.07 0.02 -0.05 -0.04 2.70 2.70 3hbmA1 ASP 101 H 0.24 0.08 0.17 -0.55 8.40 8.34 3hbmA1 ASP 101 HA 0.20 0.24 1.15 -0.75 4.63 5.46 3hbmA1 ASP 101 HB2 0.29 0.00 0.04 -0.04 2.71 3.00 3hbmA1 ASP 101 HB3 0.22 0.04 0.09 -0.04 2.70 3.01 3hbmA1 GLU 102 H 0.27 -0.01 0.12 -0.55 8.60 8.43 3hbmA1 GLU 102 HA 0.18 0.22 0.87 -0.75 4.29 4.81 3hbmA1 GLU 102 HB2 0.16 0.05 -0.08 -0.04 2.09 2.18 3hbmA1 GLU 102 HB3 0.10 0.07 0.11 -0.04 1.99 2.24 3hbmA1 GLU 102 HG2 0.15 0.12 0.01 -0.04 2.34 2.57 3hbmA1 GLU 102 HG3 0.28 -0.14 -0.00 -0.04 2.34 2.43 3hbmA1 ILE 103 H 0.26 -0.03 -0.21 -0.55 8.25 7.73 3hbmA1 ILE 103 HA -0.10 0.03 0.25 -0.75 4.18 3.60 3hbmA1 ILE 103 HB -0.03 0.14 0.37 -0.04 1.89 2.32 3hbmA1 ILE 103 HG12 -0.04 -0.03 -0.13 -0.04 1.49 1.24 3hbmA1 ILE 103 HG13 0.23 -0.15 -0.60 -0.04 1.21 0.65 3hbmA1 ILE 103 HG23 -0.50 0.00 -0.09 -0.04 0.93 0.30 3hbmA1 ILE 103 HD13 0.14 0.01 -0.06 -0.04 0.88 0.93 3hbmA1 LYS 104 H 0.29 0.08 0.07 -0.55 8.42 8.31 3hbmA1 LYS 104 HA 0.05 0.26 0.73 -0.75 4.32 4.60 3hbmA1 LYS 104 HB2 0.16 -0.11 0.01 -0.04 1.87 1.88 3hbmA1 LYS 104 HB3 0.01 0.12 0.08 -0.04 1.79 1.96 3hbmA1 LYS 104 HG2 0.13 -0.16 -0.53 -0.04 1.46 0.86 3hbmA1 LYS 104 HG3 0.13 -0.07 -0.06 -0.04 1.46 1.42 3hbmA1 LYS 104 HD2 0.04 -0.03 0.04 -0.04 1.69 1.70 3hbmA1 LYS 104 HD3 0.04 0.20 0.10 -0.04 1.68 1.98 3hbmA1 LYS 104 HE2 0.06 0.02 -0.11 -0.04 2.99 2.92 3hbmA1 LYS 104 HE3 0.06 -0.10 -0.03 -0.04 2.99 2.88 3hbmA1 PRO 105 HA 0.13 0.22 0.54 -0.51 4.44 4.81 3hbmA1 PRO 105 HB2 0.01 -0.00 -0.00 -0.04 2.28 2.24 3hbmA1 PRO 105 HB3 0.04 0.09 0.17 -0.04 2.02 2.27 3hbmA1 PRO 105 HG2 -0.05 -0.09 0.11 -0.04 2.03 1.96 3hbmA1 PRO 105 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 3hbmA1 PRO 105 HD2 -0.01 0.01 0.23 -0.04 3.68 3.86 3hbmA1 PRO 105 HD3 0.01 0.19 0.18 -0.04 3.65 3.99 3hbmA1 HIS 106 H 0.15 0.60 0.35 -0.55 8.41 8.97 3hbmA1 HIS 106 HA 0.05 0.00 0.59 -0.75 4.63 4.52 3hbmA1 HIS 106 HB2 -0.01 0.01 0.01 -0.04 3.26 3.23 3hbmA1 HIS 106 HB3 -0.01 -0.03 -0.08 -0.04 3.20 3.03 3hbmA1 HIS 106 HD2 0.12 0.15 -0.24 -0.04 6.97 6.95 3hbmA1 HIS 106 HE1 0.05 -0.02 0.02 -0.04 7.75 7.76 3hbmA1 HIS 107 H 0.17 0.10 0.06 -0.55 8.41 8.20 3hbmA1 HIS 107 HA 0.02 0.22 0.90 -0.75 4.63 5.01 3hbmA1 HIS 107 HB2 0.00 -0.03 0.04 -0.04 3.26 3.24 3hbmA1 HIS 107 HB3 -0.00 -0.08 0.09 -0.04 3.20 3.17 3hbmA1 HIS 107 HD2 -0.02 0.04 -0.11 -0.04 6.97 6.83 3hbmA1 HIS 107 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 3hbmA1 CYS 108 H -0.13 0.36 0.00 -0.55 8.50 8.19 3hbmA1 CYS 108 HA -0.10 0.17 0.85 -0.75 4.58 4.74 3hbmA1 CYS 108 HB2 -0.13 0.12 -0.01 -0.04 2.97 2.91 3hbmA1 CYS 108 HB3 -0.05 -0.07 -0.31 -0.04 2.97 2.50 3hbmA1 ASP 109 H -0.12 0.59 0.39 -0.55 8.40 8.71 3hbmA1 ASP 109 HA -0.12 0.17 0.78 -0.75 4.63 4.71 3hbmA1 ASP 109 HB2 -0.10 -0.00 0.14 -0.04 2.71 2.70 3hbmA1 ASP 109 HB3 -0.09 0.04 0.09 -0.04 2.70 2.71 3hbmA1 ILE 110 H -0.15 0.40 0.32 -0.55 8.25 8.28 3hbmA1 ILE 110 HA -0.17 0.33 0.93 -0.75 4.18 4.51 3hbmA1 ILE 110 HB -0.18 -0.13 0.16 -0.04 1.89 1.70 3hbmA1 ILE 110 HG12 -0.12 0.07 0.01 -0.04 1.49 1.40 3hbmA1 ILE 110 HG13 -0.11 -0.08 -0.44 -0.04 1.21 0.54 3hbmA1 ILE 110 HG23 -0.23 0.00 -0.17 -0.04 0.93 0.49 3hbmA1 ILE 110 HD13 -0.09 -0.00 -0.09 -0.04 0.88 0.65 3hbmA1 LEU 111 H -0.25 0.70 0.23 -0.55 8.37 8.51 3hbmA1 LEU 111 HA -0.32 0.18 0.95 -0.75 4.35 4.41 3hbmA1 LEU 111 HB2 -0.28 0.03 -0.05 -0.04 1.64 1.30 3hbmA1 LEU 111 HB3 -0.39 -0.06 0.08 -0.04 1.64 1.23 3hbmA1 LEU 111 HG -0.89 0.01 -0.12 -0.04 1.64 0.59 3hbmA1 LEU 111 HD13 -0.75 -0.02 -0.42 -0.04 0.93 -0.30 3hbmA1 LEU 111 HD23 -0.26 0.03 -0.07 -0.04 0.89 0.55 3hbmA1 LEU 112 H -0.39 0.70 0.23 -0.55 8.37 8.36 3hbmA1 LEU 112 HA -0.43 0.34 1.07 -0.75 4.35 4.57 3hbmA1 LEU 112 HB2 -0.49 0.03 -0.21 -0.04 1.64 0.93 3hbmA1 LEU 112 HB3 -0.76 -0.07 -0.01 -0.04 1.64 0.76 3hbmA1 LEU 112 HG -0.48 -0.15 -0.27 -0.04 1.64 0.70 3hbmA1 LEU 112 HD13 -0.32 0.07 -0.11 -0.04 0.93 0.53 3hbmA1 LEU 112 HD23 -0.83 0.00 -0.11 -0.04 0.89 -0.09 3hbmA1 ASN 113 H -0.29 0.91 0.29 -0.55 8.53 8.90 3hbmA1 ASN 113 HA -0.06 0.21 1.05 -0.75 4.76 5.20 3hbmA1 ASN 113 HB2 -0.05 -0.01 -0.03 -0.04 2.88 2.75 3hbmA1 ASN 113 HB3 -0.09 -0.03 0.16 -0.04 2.79 2.79 3hbmA1 ASN 113 HD21 0.12 0.03 -0.19 -0.04 7.03 6.95 3hbmA1 ASN 113 HD22 0.30 -0.01 -0.18 -0.04 7.74 7.80 3hbmA1 VAL 114 H 0.01 0.15 0.05 -0.55 8.24 7.90 3hbmA1 VAL 114 HA -0.01 0.25 0.11 -0.75 4.13 3.73 3hbmA1 VAL 114 HB 0.01 -0.03 -0.01 -0.04 2.12 2.05 3hbmA1 VAL 114 HG13 0.05 0.06 -0.10 -0.04 0.97 0.94 3hbmA1 VAL 114 HG23 0.08 -0.03 -0.09 -0.04 0.95 0.87 3hbmA1 ASN 115 H -0.09 0.05 -0.40 -0.55 8.53 7.53 3hbmA1 ASN 115 HA -0.04 0.08 0.38 -0.75 4.76 4.43 3hbmA1 ASN 115 HB2 -0.27 0.03 0.05 -0.04 2.88 2.65 3hbmA1 ASN 115 HB3 0.12 -0.04 0.04 -0.04 2.79 2.87 3hbmA1 ASN 115 HD21 0.14 -0.04 0.10 -0.04 7.03 7.18 3hbmA1 ASN 115 HD22 0.08 0.06 0.13 -0.04 7.74 7.97 3hbmA1 ALA 116 H -0.16 0.14 0.12 -0.55 8.40 7.96 3hbmA1 ALA 116 HA -0.19 -0.01 0.21 -0.75 4.34 3.59 3hbmA1 ALA 116 HB3 -0.37 0.04 0.07 -0.04 1.41 1.11 3hbmA1 TYR 117 H -0.53 -0.05 -0.34 -0.55 8.29 6.82 3hbmA1 TYR 117 HA -1.85 0.15 0.36 -0.75 4.56 2.46 3hbmA1 TYR 117 HB2 -0.20 0.07 0.02 -0.04 3.06 2.91 3hbmA1 TYR 117 HB3 -0.39 -0.07 0.02 -0.04 2.98 2.50 3hbmA1 TYR 117 HD2 -0.06 -0.03 -0.25 -0.04 7.15 6.76 3hbmA1 TYR 117 HE2 0.02 0.03 -0.09 -0.04 6.85 6.77 3hbmA1 ALA 118 H -0.74 0.34 -0.40 -0.55 8.40 7.05 3hbmA1 ALA 118 HA -0.34 0.05 0.18 -0.75 4.34 3.48 3hbmA1 ALA 118 HB3 -0.50 0.00 -0.03 -0.04 1.41 0.83 3hbmA1 LYS 119 H 0.00 0.17 0.15 -0.55 8.42 8.19 3hbmA1 LYS 119 HA 0.02 0.25 0.80 -0.75 4.32 4.63 3hbmA1 LYS 119 HB2 0.06 -0.03 0.05 -0.04 1.87 1.91 3hbmA1 LYS 119 HB3 0.05 -0.10 0.04 -0.04 1.79 1.75 3hbmA1 LYS 119 HG2 0.04 0.10 -0.08 -0.04 1.46 1.48 3hbmA1 LYS 119 HG3 0.05 0.14 -0.26 -0.04 1.46 1.35 3hbmA1 LYS 119 HD2 0.07 -0.07 -0.01 -0.04 1.69 1.63 3hbmA1 LYS 119 HD3 0.09 0.05 -0.03 -0.04 1.68 1.75 3hbmA1 LYS 119 HE2 0.11 0.02 -0.02 -0.04 2.99 3.06 3hbmA1 LYS 119 HE3 0.13 0.09 -0.03 -0.04 2.99 3.14 3hbmA1 ALA 120 H 0.05 0.25 0.12 -0.55 8.40 8.28 3hbmA1 ALA 120 HA 0.11 0.07 0.26 -0.75 4.34 4.03 3hbmA1 ALA 120 HB3 0.03 0.05 0.10 -0.04 1.41 1.55 3hbmA1 SER 121 H 0.06 0.09 -0.21 -0.55 8.46 7.86 3hbmA1 SER 121 HA 0.05 0.08 0.32 -0.75 4.49 4.19 3hbmA1 SER 121 HB2 0.04 0.05 0.05 -0.04 3.95 4.04 3hbmA1 SER 121 HB3 0.04 0.03 0.07 -0.04 3.93 4.03 3hbmA1 ASP 122 H 0.06 0.34 -0.48 -0.55 8.40 7.78 3hbmA1 ASP 122 HA -0.04 0.06 0.35 -0.75 4.63 4.25 3hbmA1 ASP 122 HB2 -0.12 0.10 0.03 -0.04 2.71 2.69 3hbmA1 ASP 122 HB3 -0.23 -0.02 0.03 -0.04 2.70 2.44 3hbmA1 TYR 123 H 0.17 0.53 -0.37 -0.55 8.29 8.07 3hbmA1 TYR 123 HA 0.03 0.17 0.60 -0.75 4.56 4.61 3hbmA1 TYR 123 HB2 -0.01 0.14 0.02 -0.04 3.06 3.17 3hbmA1 TYR 123 HB3 0.00 -0.06 0.03 -0.04 2.98 2.91 3hbmA1 TYR 123 HD2 0.02 0.08 -0.13 -0.04 7.15 7.08 3hbmA1 TYR 123 HE2 0.04 0.01 -0.11 -0.04 6.85 6.75 3hbmA1 GLU 124 H 0.06 0.36 -0.24 -0.55 8.60 8.23 3hbmA1 GLU 124 HA 0.05 -0.00 0.51 -0.75 4.29 4.10 3hbmA1 GLU 124 HB2 0.02 0.09 0.12 -0.04 2.09 2.28 3hbmA1 GLU 124 HB3 0.03 -0.02 -0.03 -0.04 1.99 1.93 3hbmA1 GLU 124 HG2 0.03 -0.02 0.06 -0.04 2.34 2.38 3hbmA1 GLU 124 HG3 0.04 0.03 0.14 -0.04 2.34 2.51 3hbmA1 GLY 125 H 0.04 0.16 0.23 -0.55 8.43 8.31 3hbmA1 GLY 125 HA2 0.03 0.00 0.38 -0.51 4.01 3.91 3hbmA1 GLY 125 HA3 0.03 0.09 0.49 -0.51 4.01 4.10 3hbmA1 LEU 126 H 0.08 0.64 -0.40 -0.55 8.37 8.15 3hbmA1 LEU 126 HA 0.06 0.13 0.78 -0.75 4.35 4.57 3hbmA1 LEU 126 HB2 0.21 0.05 -0.04 -0.04 1.64 1.82 3hbmA1 LEU 126 HB3 0.15 -0.17 -0.07 -0.04 1.64 1.52 3hbmA1 LEU 126 HG 0.02 0.19 -0.26 -0.04 1.64 1.55 3hbmA1 LEU 126 HD13 -0.09 -0.03 -0.21 -0.04 0.93 0.55 3hbmA1 LEU 126 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.71 3hbmA1 VAL 127 H 0.07 0.20 0.08 -0.55 8.24 8.05 3hbmA1 VAL 127 HA 0.05 0.35 0.97 -0.75 4.13 4.75 3hbmA1 VAL 127 HB -0.04 0.09 0.08 -0.04 2.12 2.21 3hbmA1 VAL 127 HG13 0.04 -0.03 -0.11 -0.04 0.97 0.82 3hbmA1 VAL 127 HG23 0.01 0.04 -0.09 -0.04 0.95 0.87 3hbmA1 PRO 128 HA -0.01 0.09 0.34 -0.51 4.44 4.35 3hbmA1 PRO 128 HB2 -0.13 0.08 0.02 -0.04 2.28 2.21 3hbmA1 PRO 128 HB3 -0.10 0.03 0.07 -0.04 2.02 1.98 3hbmA1 PRO 128 HG2 -0.49 0.06 0.03 -0.04 2.03 1.59 3hbmA1 PRO 128 HG3 -0.24 -0.00 0.05 -0.04 2.03 1.81 3hbmA1 PRO 128 HD2 -0.11 0.11 0.30 -0.04 3.68 3.94 3hbmA1 PRO 128 HD3 -0.04 0.25 0.34 -0.04 3.65 4.16 3hbmA1 LYS 130 HA -0.03 -0.06 0.28 -0.75 4.32 3.75 3hbmA1 LYS 130 HB2 -0.05 -0.05 -0.06 -0.04 1.87 1.68 3hbmA1 LYS 130 HB3 -0.04 0.00 0.02 -0.04 1.79 1.73 3hbmA1 LYS 130 HG2 -0.02 -0.03 0.11 -0.04 1.46 1.48 3hbmA1 LYS 130 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.42 3hbmA1 LYS 130 HD2 -0.02 0.02 0.07 -0.04 1.69 1.72 3hbmA1 LYS 130 HD3 -0.02 -0.02 0.04 -0.04 1.68 1.65 3hbmA1 LYS 130 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 3hbmA1 LYS 130 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 3hbmA1 CYS 131 H -0.06 0.63 -0.39 -0.55 8.50 8.14 3hbmA1 CYS 131 HA -0.09 0.16 0.43 -0.75 4.58 4.33 3hbmA1 CYS 131 HB2 -0.10 0.06 0.04 -0.04 2.97 2.93 3hbmA1 CYS 131 HB3 -0.07 0.04 0.05 -0.04 2.97 2.95 3hbmA1 GLU 132 H -0.10 0.60 0.38 -0.55 8.60 8.94 3hbmA1 GLU 132 HA -0.08 0.08 0.76 -0.75 4.29 4.30 3hbmA1 GLU 132 HB2 -0.08 0.07 0.16 -0.04 2.09 2.21 3hbmA1 GLU 132 HB3 -0.12 -0.06 0.24 -0.04 1.99 2.01 3hbmA1 GLU 132 HG2 -0.12 -0.01 -0.27 -0.04 2.34 1.90 3hbmA1 GLU 132 HG3 -0.06 0.01 0.01 -0.04 2.34 2.26 3hbmA1 VAL 133 H -0.10 0.22 0.12 -0.55 8.24 7.93 3hbmA1 VAL 133 HA -0.26 0.08 0.75 -0.75 4.13 3.95 3hbmA1 VAL 133 HB -0.07 -0.03 0.14 -0.04 2.12 2.11 3hbmA1 VAL 133 HG13 -0.18 -0.01 -0.16 -0.04 0.97 0.58 3hbmA1 VAL 133 HG23 -0.09 0.06 -0.16 -0.04 0.95 0.71 3hbmA1 ARG 134 H -0.40 0.89 0.29 -0.55 8.46 8.69 3hbmA1 ARG 134 HA -0.64 0.13 0.83 -0.75 4.34 3.91 3hbmA1 ARG 134 HB2 -0.69 -0.01 0.21 -0.04 1.90 1.37 3hbmA1 ARG 134 HB3 -2.12 0.00 -0.04 -0.04 1.80 -0.40 3hbmA1 ARG 134 HG2 -0.49 0.03 -0.17 -0.04 1.67 0.99 3hbmA1 ARG 134 HG3 -0.38 0.03 -0.23 -0.04 1.67 1.05 3hbmA1 ARG 134 HD2 -0.38 -0.04 -0.10 -0.04 3.22 2.66 3hbmA1 ARG 134 HD3 -0.37 0.02 -0.09 -0.04 3.22 2.74 3hbmA1 CYS 135 H -0.02 0.26 0.08 -0.55 8.50 8.27 3hbmA1 CYS 135 HA -0.11 0.27 1.00 -0.75 4.58 4.98 3hbmA1 CYS 135 HB2 0.01 -0.12 -0.26 -0.04 2.97 2.56 3hbmA1 CYS 135 HB3 -0.04 0.04 -0.61 -0.04 2.97 2.32 3hbmA1 GLY 136 H -0.05 0.49 0.14 -0.55 8.43 8.47 3hbmA1 GLY 136 HA2 -0.12 0.18 0.19 -0.51 4.01 3.75 3hbmA1 GLY 136 HA3 0.01 0.18 0.55 -0.51 4.01 4.24 3hbmA1 PHE 137 H 0.11 0.25 0.14 -0.55 8.34 8.29 3hbmA1 PHE 137 HA -0.06 0.06 0.23 -0.75 4.62 4.10 3hbmA1 PHE 137 HB2 -0.05 -0.03 0.14 -0.04 3.15 3.16 3hbmA1 PHE 137 HB3 -0.02 0.06 0.08 -0.04 3.06 3.15 3hbmA1 PHE 137 HD2 -0.01 -0.05 -0.05 -0.04 7.28 7.13 3hbmA1 PHE 137 HE2 -0.01 0.05 0.03 -0.04 7.38 7.42 3hbmA1 PHE 137 HZ -0.02 0.05 -0.03 -0.04 7.32 7.27 3hbmA1 SER 138 H -0.03 0.09 -0.24 -0.55 8.46 7.73 3hbmA1 SER 138 HA -0.21 0.08 0.42 -0.75 4.49 4.02 3hbmA1 SER 138 HB2 -0.51 0.04 -0.07 -0.04 3.95 3.37 3hbmA1 SER 138 HB3 -0.84 0.03 -0.08 -0.04 3.93 3.00 3hbmA1 TYR 139 H -0.08 0.50 -0.50 -0.55 8.29 7.65 3hbmA1 TYR 139 HA -0.10 0.25 0.74 -0.75 4.56 4.70 3hbmA1 TYR 139 HB2 -0.12 0.03 -0.23 -0.04 3.06 2.70 3hbmA1 TYR 139 HB3 -0.12 -0.04 -0.04 -0.04 2.98 2.74 3hbmA1 TYR 139 HD2 -0.09 0.06 -0.39 -0.04 7.15 6.69 3hbmA1 TYR 139 HE2 -0.06 0.04 -0.04 -0.04 6.85 6.74 3hbmA1 ALA 140 H -0.26 0.37 -0.28 -0.55 8.40 7.68 3hbmA1 ALA 140 HA -0.09 -0.06 0.40 -0.75 4.34 3.83 3hbmA1 ALA 140 HB3 -0.42 -0.01 0.02 -0.04 1.41 0.96 3hbmA1 LEU 141 H -0.04 0.04 0.06 -0.55 8.37 7.89 3hbmA1 LEU 141 HA 0.03 0.26 0.78 -0.75 4.35 4.66 3hbmA1 LEU 141 HB2 0.06 -0.15 0.22 -0.04 1.64 1.72 3hbmA1 LEU 141 HB3 0.07 -0.01 0.09 -0.04 1.64 1.76 3hbmA1 LEU 141 HG 0.08 0.15 -0.17 -0.04 1.64 1.65 3hbmA1 LEU 141 HD13 0.29 0.00 -0.03 -0.04 0.93 1.16 3hbmA1 LEU 141 HD23 0.09 0.02 -0.12 -0.04 0.89 0.85 3hbmA1 ILE 142 H 0.05 0.39 -0.09 -0.55 8.25 8.05 3hbmA1 ILE 142 HA -0.14 0.02 0.76 -0.75 4.18 4.06 3hbmA1 ILE 142 HB -0.12 0.09 -0.03 -0.04 1.89 1.79 3hbmA1 ILE 142 HG12 -0.31 -0.06 -0.26 -0.04 1.49 0.82 3hbmA1 ILE 142 HG13 -0.19 -0.16 -0.51 -0.04 1.21 0.30 3hbmA1 ILE 142 HG23 -0.44 0.06 -0.13 -0.04 0.93 0.37 3hbmA1 ILE 142 HD13 -0.31 0.04 -0.16 -0.04 0.88 0.41 3hbmA1 ARG 143 H 0.08 0.06 0.10 -0.55 8.46 8.14 3hbmA1 ARG 143 HA 0.15 0.16 0.46 -0.75 4.34 4.36 3hbmA1 ARG 143 HB2 0.34 -0.05 0.09 -0.04 1.90 2.25 3hbmA1 ARG 143 HB3 0.16 -0.07 0.05 -0.04 1.80 1.90 3hbmA1 ARG 143 HG2 0.09 0.09 0.03 -0.04 1.67 1.84 3hbmA1 ARG 143 HG3 0.10 0.02 0.01 -0.04 1.67 1.75 3hbmA1 ARG 143 HD2 0.08 0.03 0.01 -0.04 3.22 3.30 3hbmA1 ARG 143 HD3 0.08 0.03 -0.01 -0.04 3.22 3.27 3hbmA1 GLU 144 H 0.14 0.18 0.17 -0.55 8.60 8.54 3hbmA1 GLU 144 HA 0.36 0.16 0.29 -0.75 4.29 4.35 3hbmA1 GLU 144 HB2 0.08 0.07 0.15 -0.04 2.09 2.36 3hbmA1 GLU 144 HB3 0.07 -0.02 0.08 -0.04 1.99 2.08 3hbmA1 GLU 144 HG2 0.03 0.05 0.01 -0.04 2.34 2.39 3hbmA1 GLU 144 HG3 0.07 -0.04 -0.06 -0.04 2.34 2.27 3hbmA1 GLU 145 H 0.06 0.08 -0.15 -0.55 8.60 8.04 3hbmA1 GLU 145 HA -0.03 0.09 0.35 -0.75 4.29 3.95 3hbmA1 GLU 145 HB2 -0.21 0.01 0.05 -0.04 2.09 1.90 3hbmA1 GLU 145 HB3 -0.09 0.07 0.10 -0.04 1.99 2.03 3hbmA1 GLU 145 HG2 -0.05 -0.06 -0.04 -0.04 2.34 2.15 3hbmA1 GLU 145 HG3 -0.64 0.04 -0.15 -0.04 2.34 1.55 3hbmA1 PHE 146 H 0.19 0.30 -0.42 -0.55 8.34 7.86 3hbmA1 PHE 146 HA -0.07 0.06 0.42 -0.75 4.62 4.28 3hbmA1 PHE 146 HB2 -0.25 0.14 -0.01 -0.04 3.15 2.99 3hbmA1 PHE 146 HB3 -0.21 0.11 -0.06 -0.04 3.06 2.86 3hbmA1 PHE 146 HD2 -0.08 0.15 -0.03 -0.04 7.28 7.28 3hbmA1 PHE 146 HE2 -0.07 0.04 -0.10 -0.04 7.38 7.21 3hbmA1 PHE 146 HZ -0.04 -0.03 -0.13 -0.04 7.32 7.08 3hbmA1 TYR 147 H 0.19 0.27 -0.12 -0.55 8.29 8.08 3hbmA1 TYR 147 HA 0.08 0.12 0.50 -0.75 4.56 4.51 3hbmA1 TYR 147 HB2 0.04 0.08 0.13 -0.04 3.06 3.26 3hbmA1 TYR 147 HB3 0.03 0.02 0.00 -0.04 2.98 2.99 3hbmA1 TYR 147 HD2 0.05 0.00 -0.02 -0.04 7.15 7.14 3hbmA1 TYR 147 HE2 -0.01 0.13 -0.08 -0.04 6.85 6.85 3hbmA1 GLN 148 H 0.13 0.29 -0.18 -0.55 8.47 8.16 3hbmA1 GLN 148 HA 0.06 0.06 0.37 -0.75 4.36 4.09 3hbmA1 GLN 148 HB2 0.00 0.09 0.12 -0.04 2.15 2.32 3hbmA1 GLN 148 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.97 3hbmA1 GLN 148 HG2 0.03 0.01 -0.02 -0.04 2.40 2.38 3hbmA1 GLN 148 HG3 0.07 0.05 -0.02 -0.04 2.39 2.45 3hbmA1 GLN 148 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.84 3hbmA1 GLN 148 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.67 3hbmA1 GLU 149 H -0.02 0.42 -0.14 -0.55 8.60 8.32 3hbmA1 GLU 149 HA -0.02 -0.00 0.26 -0.75 4.29 3.77 3hbmA1 GLU 149 HB2 -0.12 -0.08 0.02 -0.04 2.09 1.87 3hbmA1 GLU 149 HB3 -0.09 0.02 0.05 -0.04 1.99 1.92 3hbmA1 GLU 149 HG2 -0.12 -0.10 -0.62 -0.04 2.34 1.46 3hbmA1 GLU 149 HG3 -0.04 0.17 -0.19 -0.04 2.34 2.23 3hbmA1 ALA 150 H 0.04 0.44 -0.30 -0.55 8.40 8.03 3hbmA1 ALA 150 HA 0.04 0.08 0.38 -0.75 4.34 4.08 3hbmA1 ALA 150 HB3 0.06 0.03 0.07 -0.04 1.41 1.52 3hbmA1 LYS 151 H 0.03 0.29 -0.58 -0.55 8.42 7.61 3hbmA1 LYS 151 HA 0.03 0.10 0.64 -0.75 4.32 4.34 3hbmA1 LYS 151 HB2 0.03 0.13 0.08 -0.04 1.87 2.06 3hbmA1 LYS 151 HB3 0.02 -0.11 0.07 -0.04 1.79 1.74 3hbmA1 LYS 151 HG2 0.04 -0.05 -0.01 -0.04 1.46 1.40 3hbmA1 LYS 151 HG3 0.06 0.08 -0.07 -0.04 1.46 1.49 3hbmA1 LYS 151 HD2 0.04 0.03 0.03 -0.04 1.69 1.75 3hbmA1 LYS 151 HD3 0.03 -0.08 0.00 -0.04 1.68 1.59 3hbmA1 LYS 151 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 3hbmA1 LYS 151 HE3 0.07 0.06 -0.06 -0.04 2.99 3.03 3hbmA1 GLU 152 H 0.01 0.50 -0.11 -0.55 8.60 8.46 3hbmA1 GLU 152 HA 0.00 0.01 0.58 -0.75 4.29 4.13 3hbmA1 GLU 152 HB2 -0.01 0.14 0.07 -0.04 2.09 2.25 3hbmA1 GLU 152 HB3 -0.01 -0.09 -0.03 -0.04 1.99 1.83 3hbmA1 GLU 152 HG2 -0.00 0.09 0.01 -0.04 2.34 2.39 3hbmA1 GLU 152 HG3 -0.01 -0.09 -0.03 -0.04 2.34 2.16 3hbmA1 ASN 153 H 0.00 0.09 0.07 -0.55 8.53 8.15 3hbmA1 ASN 153 HA 0.00 0.26 0.85 -0.75 4.76 5.12 3hbmA1 ASN 153 HB2 0.00 -0.09 0.17 -0.04 2.88 2.92 3hbmA1 ASN 153 HB3 0.00 -0.00 0.04 -0.04 2.79 2.79 3hbmA1 ASN 153 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 3hbmA1 ASN 153 HD22 0.01 -0.09 0.00 -0.04 7.74 7.62 3hbmA1 ARG 154 H -0.00 0.30 -0.06 -0.55 8.46 8.15 3hbmA1 ARG 154 HA -0.01 -0.03 0.33 -0.75 4.34 3.88 3hbmA1 ARG 154 HB2 -0.01 0.24 -0.24 -0.04 1.90 1.85 3hbmA1 ARG 154 HB3 -0.01 0.04 -0.12 -0.04 1.80 1.68 3hbmA1 ARG 154 HG2 -0.01 0.03 -0.19 -0.04 1.67 1.46 3hbmA1 ARG 154 HG3 -0.02 0.05 -0.17 -0.04 1.67 1.49 3hbmA1 ARG 154 HD2 -0.01 -0.00 -0.08 -0.04 3.22 3.09 3hbmA1 ARG 154 HD3 -0.01 -0.06 -0.23 -0.04 3.22 2.88 3hbmA1 LYS 155 H -0.01 0.04 0.15 -0.55 8.42 8.05 3hbmA1 LYS 155 HA -0.01 0.05 0.63 -0.75 4.32 4.23 3hbmA1 LYS 155 HB2 -0.02 -0.05 0.10 -0.04 1.87 1.86 3hbmA1 LYS 155 HB3 -0.02 0.06 -0.03 -0.04 1.79 1.75 3hbmA1 LYS 155 HG2 -0.01 0.01 0.05 -0.04 1.46 1.47 3hbmA1 LYS 155 HG3 -0.01 0.02 0.06 -0.04 1.46 1.50 3hbmA1 LYS 155 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.64 3hbmA1 LYS 155 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 3hbmA1 LYS 155 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 3hbmA1 LYS 155 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 3hbmA1 LYS 156 H -0.02 0.07 0.13 -0.55 8.42 8.04 3hbmA1 LYS 156 HA -0.01 0.19 0.44 -0.75 4.32 4.18 3hbmA1 LYS 156 HB2 -0.03 -0.09 0.09 -0.04 1.87 1.80 3hbmA1 LYS 156 HB3 -0.02 0.01 -0.07 -0.04 1.79 1.67 3hbmA1 LYS 156 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.43 3hbmA1 LYS 156 HG3 -0.01 -0.05 -0.04 -0.04 1.46 1.31 3hbmA1 LYS 156 HD2 0.01 -0.13 -0.70 -0.04 1.69 0.83 3hbmA1 LYS 156 HD3 0.00 0.11 -0.27 -0.04 1.68 1.48 3hbmA1 LYS 156 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 3hbmA1 LYS 156 HE3 0.00 -0.09 -0.08 -0.04 2.99 2.78 3hbmA1 LYS 157 H -0.07 0.77 0.42 -0.55 8.42 8.99 3hbmA1 LYS 157 HA -0.20 0.13 0.84 -0.75 4.32 4.34 3hbmA1 LYS 157 HB2 -0.54 0.03 0.02 -0.04 1.87 1.35 3hbmA1 LYS 157 HB3 -0.54 -0.07 0.06 -0.04 1.79 1.20 3hbmA1 LYS 157 HG2 -0.09 0.18 -0.07 -0.04 1.46 1.44 3hbmA1 LYS 157 HG3 -0.11 -0.08 -0.05 -0.04 1.46 1.18 3hbmA1 LYS 157 HD2 -0.11 -0.06 -0.06 -0.04 1.69 1.42 3hbmA1 LYS 157 HD3 -0.10 0.18 -0.56 -0.04 1.68 1.16 3hbmA1 LYS 157 HE2 -0.04 0.08 -0.19 -0.04 2.99 2.81 3hbmA1 LYS 157 HE3 -0.04 -0.06 -0.08 -0.04 2.99 2.77 3hbmA1 TYR 158 H 0.00 0.41 0.29 -0.55 8.29 8.44 3hbmA1 TYR 158 HA 0.05 0.15 0.87 -0.75 4.56 4.88 3hbmA1 TYR 158 HB2 0.08 -0.04 -0.08 -0.04 3.06 2.99 3hbmA1 TYR 158 HB3 0.12 0.11 -0.01 -0.04 2.98 3.16 3hbmA1 TYR 158 HD2 0.08 0.06 -0.30 -0.04 7.15 6.95 3hbmA1 TYR 158 HE2 0.08 -0.00 -0.12 -0.04 6.85 6.77 3hbmA1 ASP 159 H 0.11 0.33 0.33 -0.55 8.40 8.63 3hbmA1 ASP 159 HA -0.16 0.07 0.80 -0.75 4.63 4.59 3hbmA1 ASP 159 HB2 0.06 0.07 0.18 -0.04 2.71 2.97 3hbmA1 ASP 159 HB3 -0.38 -0.00 0.07 -0.04 2.70 2.35 3hbmA1 PHE 160 H 0.22 0.51 0.23 -0.55 8.34 8.75 3hbmA1 PHE 160 HA 0.13 0.40 0.93 -0.75 4.62 5.32 3hbmA1 PHE 160 HB2 0.07 -0.02 -0.03 -0.04 3.15 3.12 3hbmA1 PHE 160 HB3 0.05 -0.02 -0.15 -0.04 3.06 2.90 3hbmA1 PHE 160 HD2 0.07 0.01 -0.18 -0.04 7.28 7.13 3hbmA1 PHE 160 HE2 0.04 -0.02 -0.09 -0.04 7.38 7.27 3hbmA1 PHE 160 HZ 0.04 -0.02 -0.06 -0.04 7.32 7.23 3hbmA1 PHE 161 H 0.34 0.63 0.32 -0.55 8.34 9.07 3hbmA1 PHE 161 HA -0.01 0.22 0.94 -0.75 4.62 5.02 3hbmA1 PHE 161 HB2 -0.03 0.09 -0.02 -0.04 3.15 3.15 3hbmA1 PHE 161 HB3 0.05 0.02 0.07 -0.04 3.06 3.16 3hbmA1 PHE 161 HD2 -0.09 -0.03 -0.14 -0.04 7.28 6.98 3hbmA1 PHE 161 HE2 -0.08 -0.08 -0.15 -0.04 7.38 7.03 3hbmA1 PHE 161 HZ -0.01 -0.10 -0.12 -0.04 7.32 7.04 3hbmA1 ILE 162 H -0.40 0.80 0.38 -0.55 8.25 8.48 3hbmA1 ILE 162 HA -0.18 0.28 1.12 -0.75 4.18 4.64 3hbmA1 ILE 162 HB -0.20 -0.04 0.22 -0.04 1.89 1.83 3hbmA1 ILE 162 HG12 -0.09 0.00 -0.09 -0.04 1.49 1.28 3hbmA1 ILE 162 HG13 -0.05 0.01 -0.27 -0.04 1.21 0.86 3hbmA1 ILE 162 HG23 -0.15 -0.02 -0.06 -0.04 0.93 0.65 3hbmA1 ILE 162 HD13 -0.10 0.01 -0.12 -0.04 0.88 0.63 3hbmA1 CYS 163 H -0.19 0.64 0.27 -0.55 8.50 8.67 3hbmA1 CYS 163 HA -0.23 0.29 0.53 -0.75 4.58 4.42 3hbmA1 CYS 163 HB2 -0.38 0.04 -0.10 -0.04 2.97 2.49 3hbmA1 CYS 163 HB3 0.12 -0.06 -0.02 -0.04 2.97 2.97 3hbmA1 GLY 165 HA2 -0.05 0.06 0.20 -0.51 4.01 3.70 3hbmA1 GLY 165 HA3 -0.15 -0.17 0.37 -0.51 4.01 3.54 3hbmA1 GLY 166 H -0.10 0.01 0.16 -0.55 8.43 7.95 3hbmA1 GLY 166 HA2 0.02 0.14 0.43 -0.51 4.01 4.09 3hbmA1 GLY 166 HA3 -0.07 -0.04 0.36 -0.51 4.01 3.75 3hbmA1 THR 167 H -0.28 -0.12 -0.01 -0.55 8.28 7.33 3hbmA1 THR 167 HA -0.26 0.30 0.92 -0.75 4.39 4.59 3hbmA1 THR 167 HB -0.26 0.14 -0.00 -0.04 4.32 4.16 3hbmA1 THR 167 HG23 -0.98 0.02 -0.12 -0.04 1.22 0.10 3hbmA1 ASP 168 H -0.25 -0.07 0.11 -0.55 8.40 7.64 3hbmA1 ASP 168 HA -0.07 -0.00 0.36 -0.75 4.63 4.16 3hbmA1 ASP 168 HB2 -0.09 0.12 -0.08 -0.04 2.71 2.62 3hbmA1 ASP 168 HB3 -0.05 0.20 0.10 -0.04 2.70 2.91 3hbmA1 ILE 169 H -0.04 0.07 0.01 -0.55 8.25 7.74 3hbmA1 ILE 169 HA -0.01 0.15 0.32 -0.75 4.18 3.89 3hbmA1 ILE 169 HB -0.04 0.03 0.12 -0.04 1.89 1.96 3hbmA1 ILE 169 HG12 -0.03 0.08 -0.04 -0.04 1.49 1.46 3hbmA1 ILE 169 HG13 0.01 0.00 0.14 -0.04 1.21 1.31 3hbmA1 ILE 169 HG23 0.03 0.01 0.00 -0.04 0.93 0.94 3hbmA1 ILE 169 HD13 -0.00 0.02 -0.01 -0.04 0.88 0.85 3hbmA1 LYS 170 H 0.18 -0.07 -0.26 -0.55 8.42 7.71 3hbmA1 LYS 170 HA -0.08 0.42 0.53 -0.75 4.32 4.43 3hbmA1 LYS 170 HB2 -0.23 -0.23 -0.04 -0.04 1.87 1.33 3hbmA1 LYS 170 HB3 -0.06 0.24 -0.02 -0.04 1.79 1.91 3hbmA1 LYS 170 HG2 -0.25 0.23 0.05 -0.04 1.46 1.46 3hbmA1 LYS 170 HG3 -0.12 -0.21 0.01 -0.04 1.46 1.09 3hbmA1 LYS 170 HD2 -0.79 -0.15 0.00 -0.04 1.69 0.71 3hbmA1 LYS 170 HD3 -0.22 0.24 -0.01 -0.04 1.68 1.64 3hbmA1 LYS 170 HE2 -0.63 0.00 -0.01 -0.04 2.99 2.31 3hbmA1 LYS 170 HE3 -0.34 -0.17 0.03 -0.04 2.99 2.47 3hbmA1 ASN 171 H 0.05 0.54 -0.42 -0.55 8.53 8.15 3hbmA1 ASN 171 HA -0.01 0.01 0.32 -0.75 4.76 4.32 3hbmA1 ASN 171 HB2 0.05 0.11 -0.10 -0.04 2.88 2.89 3hbmA1 ASN 171 HB3 0.11 -0.01 0.10 -0.04 2.79 2.95 3hbmA1 ASN 171 HD21 -0.00 0.07 0.02 -0.04 7.03 7.07 3hbmA1 ASN 171 HD22 0.05 -0.08 0.04 -0.04 7.74 7.71 3hbmA1 LEU 172 H -0.06 0.01 -0.28 -0.55 8.37 7.49 3hbmA1 LEU 172 HA -0.47 0.22 0.45 -0.75 4.35 3.79 3hbmA1 LEU 172 HB2 -0.21 -0.06 -0.07 -0.04 1.64 1.25 3hbmA1 LEU 172 HB3 -0.67 0.05 -0.06 -0.04 1.64 0.92 3hbmA1 LEU 172 HG -0.37 -0.16 -0.11 -0.04 1.64 0.96 3hbmA1 LEU 172 HD13 -0.85 0.01 -0.11 -0.04 0.93 -0.05 3hbmA1 LEU 172 HD23 -0.41 0.09 -0.16 -0.04 0.89 0.37 3hbmA1 SER 173 H -0.11 0.04 -0.23 -0.55 8.46 7.61 3hbmA1 SER 173 HA -0.16 0.09 0.22 -0.75 4.49 3.89 3hbmA1 SER 173 HB2 -0.09 -0.02 -0.03 -0.04 3.95 3.77 3hbmA1 SER 173 HB3 -0.10 0.11 -0.05 -0.04 3.93 3.84 3hbmA1 LEU 174 H -0.14 0.10 -0.41 -0.55 8.37 7.37 3hbmA1 LEU 174 HA -0.23 0.10 0.33 -0.75 4.35 3.79 3hbmA1 LEU 174 HB2 -0.12 -0.07 0.01 -0.04 1.64 1.42 3hbmA1 LEU 174 HB3 -0.13 0.12 0.09 -0.04 1.64 1.67 3hbmA1 LEU 174 HG -0.30 0.05 -0.29 -0.04 1.64 1.06 3hbmA1 LEU 174 HD13 -0.55 0.00 -0.04 -0.04 0.93 0.30 3hbmA1 LEU 174 HD23 -0.07 0.01 -0.06 -0.04 0.89 0.72 3hbmA1 GLN 175 H -0.28 0.23 -0.14 -0.55 8.47 7.74 3hbmA1 GLN 175 HA -0.20 0.08 0.35 -0.75 4.36 3.83 3hbmA1 GLN 175 HB2 -0.67 0.05 0.09 -0.04 2.15 1.58 3hbmA1 GLN 175 HB3 -0.48 -0.01 0.06 -0.04 2.02 1.56 3hbmA1 GLN 175 HG2 -0.05 0.01 0.01 -0.04 2.40 2.34 3hbmA1 GLN 175 HG3 -0.17 0.02 -0.04 -0.04 2.39 2.16 3hbmA1 GLN 175 HE21 0.07 -0.02 -0.11 -0.04 6.97 6.87 3hbmA1 GLN 175 HE22 0.12 0.02 -0.07 -0.04 7.69 7.72 3hbmA1 ILE 176 H -0.24 0.62 -0.21 -0.55 8.25 7.87 3hbmA1 ILE 176 HA -0.11 0.04 0.36 -0.75 4.18 3.70 3hbmA1 ILE 176 HB -0.18 0.03 0.03 -0.04 1.89 1.73 3hbmA1 ILE 176 HG12 -0.12 -0.02 -0.09 -0.04 1.49 1.22 3hbmA1 ILE 176 HG13 -0.31 0.02 -0.06 -0.04 1.21 0.82 3hbmA1 ILE 176 HG23 -0.14 0.00 -0.21 -0.04 0.93 0.54 3hbmA1 ILE 176 HD13 -0.25 -0.05 -0.22 -0.04 0.88 0.32 3hbmA1 ALA 177 H -0.16 0.49 -0.13 -0.55 8.40 8.05 3hbmA1 ALA 177 HA -0.08 0.03 0.32 -0.75 4.34 3.85 3hbmA1 ALA 177 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.36 3hbmA1 SER 178 H -0.23 0.47 -0.33 -0.55 8.46 7.82 3hbmA1 SER 178 HA 0.12 0.02 0.14 -0.75 4.49 4.01 3hbmA1 SER 178 HB2 -0.78 0.02 0.06 -0.04 3.95 3.20 3hbmA1 SER 178 HB3 -0.23 0.01 0.04 -0.04 3.93 3.71 3hbmA1 GLU 179 H -0.08 0.23 -0.47 -0.55 8.60 7.73 3hbmA1 GLU 179 HA -0.00 0.16 0.83 -0.75 4.29 4.52 3hbmA1 GLU 179 HB2 -0.01 -0.09 0.06 -0.04 2.09 2.02 3hbmA1 GLU 179 HB3 -0.02 -0.04 -0.01 -0.04 1.99 1.88 3hbmA1 GLU 179 HG2 -0.06 0.20 0.06 -0.04 2.34 2.49 3hbmA1 GLU 179 HG3 -0.06 0.02 -0.31 -0.04 2.34 1.95 3hbmA1 LEU 180 H -0.08 0.27 -0.20 -0.55 8.37 7.81 3hbmA1 LEU 180 HA -0.10 0.00 0.55 -0.75 4.35 4.05 3hbmA1 LEU 180 HB2 -0.11 0.12 0.08 -0.04 1.64 1.68 3hbmA1 LEU 180 HB3 -0.14 0.00 -0.03 -0.04 1.64 1.43 3hbmA1 LEU 180 HG -0.24 0.15 -0.00 -0.04 1.64 1.50 3hbmA1 LEU 180 HD13 -0.46 -0.05 -0.15 -0.04 0.93 0.24 3hbmA1 LEU 180 HD23 -0.57 -0.02 -0.03 -0.04 0.89 0.22 3hbmA1 PRO 181 HA 0.02 0.06 0.38 -0.51 4.44 4.39 3hbmA1 PRO 181 HB2 0.07 -0.07 0.01 -0.04 2.28 2.25 3hbmA1 PRO 181 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 3hbmA1 PRO 181 HG2 0.08 0.02 0.06 -0.04 2.03 2.16 3hbmA1 PRO 181 HG3 0.04 0.07 0.10 -0.04 2.03 2.19 3hbmA1 PRO 181 HD2 0.04 0.06 0.15 -0.04 3.68 3.89 3hbmA1 PRO 181 HD3 -0.02 0.15 0.23 -0.04 3.65 3.97 3hbmA1 LYS 182 H 0.03 0.12 0.17 -0.55 8.42 8.19 3hbmA1 LYS 182 HA -0.01 0.23 0.43 -0.75 4.32 4.22 3hbmA1 LYS 182 HB2 0.06 -0.04 0.10 -0.04 1.87 1.94 3hbmA1 LYS 182 HB3 0.07 -0.05 0.17 -0.04 1.79 1.95 3hbmA1 LYS 182 HG2 0.02 -0.01 0.07 -0.04 1.46 1.50 3hbmA1 LYS 182 HG3 0.11 -0.01 0.05 -0.04 1.46 1.56 3hbmA1 LYS 182 HD2 -0.55 -0.11 -0.00 -0.04 1.69 0.99 3hbmA1 LYS 182 HD3 -0.12 0.14 -0.17 -0.04 1.68 1.48 3hbmA1 LYS 182 HE2 -0.22 -0.11 -0.00 -0.04 2.99 2.62 3hbmA1 LYS 182 HE3 -0.18 -0.00 -0.05 -0.04 2.99 2.71 3hbmA1 THR 183 H 0.05 -0.02 -0.39 -0.55 8.28 7.37 3hbmA1 THR 183 HA 0.05 0.16 0.67 -0.75 4.39 4.51 3hbmA1 THR 183 HB 0.04 0.02 0.08 -0.04 4.32 4.42 3hbmA1 THR 183 HG23 0.03 -0.01 -0.01 -0.04 1.22 1.20 3hbmA1 LYS 184 H 0.09 0.46 -0.32 -0.55 8.42 8.09 3hbmA1 LYS 184 HA 0.11 0.09 0.84 -0.75 4.32 4.62 3hbmA1 LYS 184 HB2 0.21 0.18 0.01 -0.04 1.87 2.23 3hbmA1 LYS 184 HB3 0.40 -0.05 -0.06 -0.04 1.79 2.04 3hbmA1 LYS 184 HG2 0.15 -0.12 -0.11 -0.04 1.46 1.35 3hbmA1 LYS 184 HG3 0.37 -0.00 -0.02 -0.04 1.46 1.77 3hbmA1 LYS 184 HD2 0.14 -0.01 0.01 -0.04 1.69 1.79 3hbmA1 LYS 184 HD3 0.10 0.06 -0.08 -0.04 1.68 1.72 3hbmA1 LYS 184 HE2 0.12 -0.04 -0.05 -0.04 2.99 2.97 3hbmA1 LYS 184 HE3 0.22 0.00 -0.02 -0.04 2.99 3.15 3hbmA1 ILE 185 H 0.11 0.06 0.19 -0.55 8.25 8.06 3hbmA1 ILE 185 HA 0.14 0.27 0.67 -0.75 4.18 4.51 3hbmA1 ILE 185 HB 0.10 -0.24 0.28 -0.04 1.89 1.98 3hbmA1 ILE 185 HG12 0.05 0.06 -0.00 -0.04 1.49 1.56 3hbmA1 ILE 185 HG13 0.06 -0.04 0.01 -0.04 1.21 1.20 3hbmA1 ILE 185 HG23 0.15 0.04 0.03 -0.04 0.93 1.11 3hbmA1 ILE 185 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 3hbmA1 ILE 186 H 0.18 0.79 0.47 -0.55 8.25 9.14 3hbmA1 ILE 186 HA 0.24 0.21 1.03 -0.75 4.18 4.90 3hbmA1 ILE 186 HB 0.09 0.01 0.12 -0.04 1.89 2.07 3hbmA1 ILE 186 HG12 0.23 -0.07 -0.22 -0.04 1.49 1.39 3hbmA1 ILE 186 HG13 0.18 0.13 -0.49 -0.04 1.21 0.99 3hbmA1 ILE 186 HG23 0.04 -0.04 -0.23 -0.04 0.93 0.66 3hbmA1 ILE 186 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 3hbmA1 SER 187 H 0.04 0.71 0.47 -0.55 8.46 9.13 3hbmA1 SER 187 HA 0.03 0.32 0.96 -0.75 4.49 5.04 3hbmA1 SER 187 HB2 -0.09 -0.06 -0.00 -0.04 3.95 3.75 3hbmA1 SER 187 HB3 -0.98 0.04 0.07 -0.04 3.93 3.02 3hbmA1 ILE 188 H 0.04 0.65 0.33 -0.55 8.25 8.73 3hbmA1 ILE 188 HA -0.26 0.23 1.04 -0.75 4.18 4.44 3hbmA1 ILE 188 HB -0.04 -0.06 0.06 -0.04 1.89 1.81 3hbmA1 ILE 188 HG12 -0.09 0.02 -0.08 -0.04 1.49 1.30 3hbmA1 ILE 188 HG13 -0.03 -0.00 -0.42 -0.04 1.21 0.72 3hbmA1 ILE 188 HG23 -0.10 -0.02 -0.15 -0.04 0.93 0.62 3hbmA1 ILE 188 HD13 -0.00 -0.01 -0.16 -0.04 0.88 0.67 3hbmA1 ALA 189 H -0.37 0.65 0.32 -0.55 8.40 8.45 3hbmA1 ALA 189 HA 0.08 0.30 1.11 -0.75 4.34 5.08 3hbmA1 ALA 189 HB3 0.09 -0.02 0.06 -0.04 1.41 1.50 3hbmA1 THR 190 H 0.05 0.59 0.37 -0.55 8.28 8.74 3hbmA1 THR 190 HA -0.00 0.19 0.54 -0.75 4.39 4.37 3hbmA1 THR 190 HB -0.04 0.05 -0.16 -0.04 4.32 4.13 3hbmA1 THR 190 HG23 0.00 0.02 -0.15 -0.04 1.22 1.05 3hbmA1 SER 191 H 0.01 0.26 0.22 -0.55 8.46 8.41 3hbmA1 SER 191 HA 0.07 0.06 1.05 -0.75 4.49 4.92 3hbmA1 SER 191 HB2 0.14 -0.03 0.24 -0.04 3.95 4.25 3hbmA1 SER 191 HB3 0.12 0.03 0.20 -0.04 3.93 4.24 3hbmA1 SER 192 H 0.06 0.20 0.19 -0.55 8.46 8.37 3hbmA1 SER 192 HA 0.04 0.14 0.55 -0.75 4.49 4.46 3hbmA1 SER 192 HB2 0.03 0.06 0.11 -0.04 3.95 4.12 3hbmA1 SER 192 HB3 0.04 0.05 0.09 -0.04 3.93 4.06 3hbmA1 SER 193 H 0.09 -0.03 -0.36 -0.55 8.46 7.61 3hbmA1 SER 193 HA 0.07 0.17 0.57 -0.75 4.49 4.55 3hbmA1 SER 193 HB2 0.23 -0.06 0.05 -0.04 3.95 4.13 3hbmA1 SER 193 HB3 0.18 0.01 -0.04 -0.04 3.93 4.04 3hbmA1 ASN 194 H 0.02 0.32 -0.35 -0.55 8.53 7.98 3hbmA1 ASN 194 HA -0.05 0.18 0.58 -0.75 4.76 4.72 3hbmA1 ASN 194 HB2 -0.02 0.02 0.17 -0.04 2.88 3.01 3hbmA1 ASN 194 HB3 -0.00 -0.02 0.14 -0.04 2.79 2.86 3hbmA1 ASN 194 HD21 -0.03 -0.07 -0.06 -0.04 7.03 6.83 3hbmA1 ASN 194 HD22 -0.03 -0.00 -0.03 -0.04 7.74 7.64 3hbmA1 PRO 195 HA 0.01 0.11 0.37 -0.51 4.44 4.42 3hbmA1 PRO 195 HB2 0.02 0.03 0.07 -0.04 2.28 2.36 3hbmA1 PRO 195 HB3 0.01 0.02 0.16 -0.04 2.02 2.16 3hbmA1 PRO 195 HG2 0.00 0.04 0.07 -0.04 2.03 2.09 3hbmA1 PRO 195 HG3 -0.01 0.00 0.09 -0.04 2.03 2.08 3hbmA1 PRO 195 HD2 -0.04 0.28 0.29 -0.04 3.68 4.16 3hbmA1 PRO 195 HD3 -0.04 0.20 0.32 -0.04 3.65 4.09 3hbmA1 ASN 196 H 0.00 0.11 -0.41 -0.55 8.53 7.68 3hbmA1 ASN 196 HA 0.02 0.22 0.86 -0.75 4.76 5.10 3hbmA1 ASN 196 HB2 0.01 -0.01 0.06 -0.04 2.88 2.89 3hbmA1 ASN 196 HB3 0.01 -0.02 0.17 -0.04 2.79 2.91 3hbmA1 ASN 196 HD21 0.05 0.10 -0.05 -0.04 7.03 7.08 3hbmA1 ASN 196 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.70 3hbmA1 LEU 197 H 0.01 0.53 -0.19 -0.55 8.37 8.18 3hbmA1 LEU 197 HA 0.01 0.02 0.35 -0.75 4.35 3.98 3hbmA1 LEU 197 HB2 0.01 0.12 0.12 -0.04 1.64 1.85 3hbmA1 LEU 197 HB3 0.01 0.02 0.08 -0.04 1.64 1.72 3hbmA1 LEU 197 HG 0.01 -0.02 -0.21 -0.04 1.64 1.38 3hbmA1 LEU 197 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 3hbmA1 LEU 197 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 3hbmA1 LYS 198 H 0.02 0.18 -0.14 -0.55 8.42 7.92 3hbmA1 LYS 198 HA 0.02 0.09 0.35 -0.75 4.32 4.03 3hbmA1 LYS 198 HB2 0.02 -0.01 0.06 -0.04 1.87 1.90 3hbmA1 LYS 198 HB3 0.02 0.06 -0.03 -0.04 1.79 1.80 3hbmA1 LYS 198 HG2 0.01 0.02 0.02 -0.04 1.46 1.48 3hbmA1 LYS 198 HG3 0.01 -0.00 0.03 -0.04 1.46 1.46 3hbmA1 LYS 198 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 3hbmA1 LYS 198 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 3hbmA1 LYS 198 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 3hbmA1 LYS 198 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 3hbmA1 LYS 199 H 0.02 0.09 -0.33 -0.55 8.42 7.64 3hbmA1 LYS 199 HA 0.05 0.07 0.44 -0.75 4.32 4.13 3hbmA1 LYS 199 HB2 0.03 -0.02 0.08 -0.04 1.87 1.91 3hbmA1 LYS 199 HB3 0.02 0.11 0.12 -0.04 1.79 2.00 3hbmA1 LYS 199 HG2 0.02 0.01 -0.13 -0.04 1.46 1.31 3hbmA1 LYS 199 HG3 0.05 0.00 0.02 -0.04 1.46 1.49 3hbmA1 LYS 199 HD2 0.03 0.00 0.00 -0.04 1.69 1.68 3hbmA1 LYS 199 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 3hbmA1 LYS 199 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 3hbmA1 LYS 199 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 3hbmA1 LEU 200 H 0.03 0.44 -0.11 -0.55 8.37 8.19 3hbmA1 LEU 200 HA 0.08 0.03 0.43 -0.75 4.35 4.14 3hbmA1 LEU 200 HB2 0.01 0.00 0.06 -0.04 1.64 1.67 3hbmA1 LEU 200 HB3 0.02 0.10 0.06 -0.04 1.64 1.77 3hbmA1 LEU 200 HG 0.03 0.04 -0.14 -0.04 1.64 1.54 3hbmA1 LEU 200 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 3hbmA1 LEU 200 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 3hbmA1 GLN 201 H 0.04 0.55 -0.15 -0.55 8.47 8.36 3hbmA1 GLN 201 HA 0.03 0.03 0.47 -0.75 4.36 4.13 3hbmA1 GLN 201 HB2 0.02 0.10 0.15 -0.04 2.15 2.39 3hbmA1 GLN 201 HB3 0.01 -0.01 0.01 -0.04 2.02 1.99 3hbmA1 GLN 201 HG2 0.00 -0.01 -0.01 -0.04 2.40 2.33 3hbmA1 GLN 201 HG3 0.01 0.03 -0.00 -0.04 2.39 2.39 3hbmA1 GLN 201 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.86 3hbmA1 GLN 201 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.58 3hbmA1 LYS 202 H 0.05 0.54 -0.06 -0.55 8.42 8.41 3hbmA1 LYS 202 HA 0.02 0.03 0.46 -0.75 4.32 4.08 3hbmA1 LYS 202 HB2 0.07 0.09 0.18 -0.04 1.87 2.17 3hbmA1 LYS 202 HB3 0.05 -0.02 -0.02 -0.04 1.79 1.77 3hbmA1 LYS 202 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 3hbmA1 LYS 202 HG3 0.03 0.12 0.05 -0.04 1.46 1.62 3hbmA1 LYS 202 HD2 0.04 -0.05 -0.06 -0.04 1.69 1.57 3hbmA1 LYS 202 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 3hbmA1 LYS 202 HE2 0.02 -0.03 -0.07 -0.04 2.99 2.87 3hbmA1 LYS 202 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 3hbmA1 PHE 203 H 0.21 0.52 -0.16 -0.55 8.34 8.35 3hbmA1 PHE 203 HA 0.06 0.03 0.43 -0.75 4.62 4.39 3hbmA1 PHE 203 HB2 0.03 -0.01 0.08 -0.04 3.15 3.22 3hbmA1 PHE 203 HB3 0.03 0.06 0.10 -0.04 3.06 3.20 3hbmA1 PHE 203 HD2 0.05 -0.02 -0.11 -0.04 7.28 7.16 3hbmA1 PHE 203 HE2 0.01 0.02 -0.14 -0.04 7.38 7.23 3hbmA1 PHE 203 HZ -0.16 0.14 -0.04 -0.04 7.32 7.22 3hbmA1 ALA 204 H 0.13 0.48 -0.18 -0.55 8.40 8.28 3hbmA1 ALA 204 HA -0.02 -0.02 0.40 -0.75 4.34 3.94 3hbmA1 ALA 204 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 3hbmA1 LYS 205 H -0.02 0.36 -0.28 -0.55 8.42 7.93 3hbmA1 LYS 205 HA -0.05 0.05 0.40 -0.75 4.32 3.98 3hbmA1 LYS 205 HB2 -0.02 -0.00 0.14 -0.04 1.87 1.95 3hbmA1 LYS 205 HB3 -0.03 0.14 0.15 -0.04 1.79 2.01 3hbmA1 LYS 205 HG2 -0.04 -0.02 -0.04 -0.04 1.46 1.32 3hbmA1 LYS 205 HG3 -0.04 0.01 0.11 -0.04 1.46 1.50 3hbmA1 LYS 205 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 3hbmA1 LYS 205 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.60 3hbmA1 LYS 205 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 3hbmA1 LYS 205 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 3hbmA1 LEU 206 H -0.17 0.31 -0.34 -0.55 8.37 7.64 3hbmA1 LEU 206 HA -0.21 -0.01 0.47 -0.75 4.35 3.84 3hbmA1 LEU 206 HB2 -0.46 0.20 0.13 -0.04 1.64 1.46 3hbmA1 LEU 206 HB3 -0.51 -0.09 0.11 -0.04 1.64 1.11 3hbmA1 LEU 206 HG -0.08 0.16 0.06 -0.04 1.64 1.73 3hbmA1 LEU 206 HD13 0.01 -0.04 0.01 -0.04 0.93 0.88 3hbmA1 LEU 206 HD23 -0.09 -0.02 0.02 -0.04 0.89 0.75 3hbmA1 HIS 207 H -0.14 0.44 -0.46 -0.55 8.41 7.70 3hbmA1 HIS 207 HA -0.11 0.13 0.88 -0.75 4.63 4.78 3hbmA1 HIS 207 HB2 -0.24 0.08 0.09 -0.04 3.26 3.15 3hbmA1 HIS 207 HB3 -0.11 -0.21 0.19 -0.04 3.20 3.02 3hbmA1 HIS 207 HD2 -0.08 -0.06 0.05 -0.04 6.97 6.84 3hbmA1 HIS 207 HE1 -0.25 -0.05 -0.03 -0.04 7.75 7.38 3hbmA1 ASN 208 H 0.08 0.12 0.22 -0.55 8.53 8.40 3hbmA1 ASN 208 HA 0.01 0.29 0.98 -0.75 4.76 5.28 3hbmA1 ASN 208 HB2 0.01 -0.02 0.18 -0.04 2.88 3.01 3hbmA1 ASN 208 HB3 0.00 0.02 0.00 -0.04 2.79 2.78 3hbmA1 ASN 208 HD21 0.02 -0.02 0.00 -0.04 7.03 7.00 3hbmA1 ASN 208 HD22 0.01 -0.01 0.01 -0.04 7.74 7.70 3hbmA1 ASN 209 H 0.05 0.04 0.09 -0.55 8.53 8.17 3hbmA1 ASN 209 HA 0.06 0.21 0.70 -0.75 4.76 4.97 3hbmA1 ASN 209 HB2 0.07 0.18 0.08 -0.04 2.88 3.17 3hbmA1 ASN 209 HB3 0.05 0.07 0.01 -0.04 2.79 2.87 3hbmA1 ASN 209 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.89 3hbmA1 ASN 209 HD22 0.06 0.50 0.07 -0.04 7.74 8.33 3hbmA1 ILE 210 H 0.04 0.15 -0.09 -0.55 8.25 7.80 3hbmA1 ILE 210 HA 0.07 0.26 1.02 -0.75 4.18 4.78 3hbmA1 ILE 210 HB 0.02 0.01 0.07 -0.04 1.89 1.95 3hbmA1 ILE 210 HG12 0.06 0.01 -0.11 -0.04 1.49 1.41 3hbmA1 ILE 210 HG13 0.02 -0.04 -0.34 -0.04 1.21 0.81 3hbmA1 ILE 210 HG23 0.06 -0.03 -0.28 -0.04 0.93 0.64 3hbmA1 ILE 210 HD13 0.10 0.02 -0.15 -0.04 0.88 0.81 3hbmA1 ARG 211 H 0.06 0.76 0.34 -0.55 8.46 9.06 3hbmA1 ARG 211 HA -0.10 0.13 0.91 -0.75 4.34 4.53 3hbmA1 ARG 211 HB2 0.07 0.05 -0.05 -0.04 1.90 1.93 3hbmA1 ARG 211 HB3 0.10 -0.01 0.17 -0.04 1.80 2.03 3hbmA1 ARG 211 HG2 -0.96 -0.04 -0.18 -0.04 1.67 0.45 3hbmA1 ARG 211 HG3 -0.29 0.01 0.06 -0.04 1.67 1.41 3hbmA1 ARG 211 HD2 0.05 0.03 -0.03 -0.04 3.22 3.23 3hbmA1 ARG 211 HD3 0.31 -0.00 -0.05 -0.04 3.22 3.44 3hbmA1 LEU 212 H -0.20 0.20 0.13 -0.55 8.37 7.95 3hbmA1 LEU 212 HA -0.08 0.16 0.91 -0.75 4.35 4.59 3hbmA1 LEU 212 HB2 -0.10 -0.00 0.04 -0.04 1.64 1.53 3hbmA1 LEU 212 HB3 -0.05 -0.04 -0.09 -0.04 1.64 1.42 3hbmA1 LEU 212 HG -0.03 0.07 -0.10 -0.04 1.64 1.54 3hbmA1 LEU 212 HD13 0.00 -0.01 -0.24 -0.04 0.93 0.64 3hbmA1 LEU 212 HD23 0.00 0.01 -0.21 -0.04 0.89 0.64 3hbmA1 PHE 213 H 0.09 0.78 0.35 -0.55 8.34 9.01 3hbmA1 PHE 213 HA 0.00 0.14 0.81 -0.75 4.62 4.81 3hbmA1 PHE 213 HB2 -0.11 -0.00 0.13 -0.04 3.15 3.13 3hbmA1 PHE 213 HB3 -0.16 -0.09 -0.01 -0.04 3.06 2.76 3hbmA1 PHE 213 HD2 -0.15 -0.02 -0.10 -0.04 7.28 6.98 3hbmA1 PHE 213 HE2 -0.15 0.02 -0.06 -0.04 7.38 7.15 3hbmA1 PHE 213 HZ 0.13 0.05 -0.09 -0.04 7.32 7.37 3hbmA1 ILE 214 H 0.11 0.25 0.06 -0.55 8.25 8.12 3hbmA1 ILE 214 HA 0.09 0.33 0.95 -0.75 4.18 4.79 3hbmA1 ILE 214 HB 0.05 0.04 0.06 -0.04 1.89 2.00 3hbmA1 ILE 214 HG12 0.03 0.01 -0.20 -0.04 1.49 1.29 3hbmA1 ILE 214 HG13 0.02 -0.08 -0.37 -0.04 1.21 0.74 3hbmA1 ILE 214 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.70 3hbmA1 ILE 214 HD13 0.01 0.02 -0.09 -0.04 0.88 0.77 3hbmA1 ASP 215 H 0.09 0.46 0.37 -0.55 8.40 8.77 3hbmA1 ASP 215 HA 0.08 -0.02 0.33 -0.75 4.63 4.27 3hbmA1 ASP 215 HB2 0.05 0.17 0.05 -0.04 2.71 2.94 3hbmA1 ASP 215 HB3 0.04 0.04 0.20 -0.04 2.70 2.94 3hbmA1 HIS 216 H 0.21 0.08 -0.27 -0.55 8.41 7.88 3hbmA1 HIS 216 HA 0.08 0.14 0.28 -0.75 4.63 4.37 3hbmA1 HIS 216 HB2 0.16 0.03 -0.18 -0.04 3.26 3.23 3hbmA1 HIS 216 HB3 0.05 -0.04 -0.09 -0.04 3.20 3.07 3hbmA1 HIS 216 HD2 0.22 0.07 -0.04 -0.04 6.97 7.17 3hbmA1 HIS 216 HE1 -0.14 0.14 -0.09 -0.04 7.75 7.62 3hbmA1 GLU 217 H -0.46 0.18 0.14 -0.55 8.60 7.91 3hbmA1 GLU 217 HA -0.10 0.16 0.50 -0.75 4.29 4.09 3hbmA1 GLU 217 HB2 -0.19 0.01 0.11 -0.04 2.09 1.98 3hbmA1 GLU 217 HB3 -0.12 0.01 0.08 -0.04 1.99 1.92 3hbmA1 GLU 217 HG2 -0.07 0.06 0.05 -0.04 2.34 2.34 3hbmA1 GLU 217 HG3 -0.06 0.01 0.03 -0.04 2.34 2.28 3hbmA1 ASN 218 H -0.74 0.09 -0.28 -0.55 8.53 7.05 3hbmA1 ASN 218 HA -0.17 0.20 0.89 -0.75 4.76 4.93 3hbmA1 ASN 218 HB2 -0.16 0.05 -0.13 -0.04 2.88 2.60 3hbmA1 ASN 218 HB3 -0.06 0.04 0.11 -0.04 2.79 2.83 3hbmA1 ASN 218 HD21 -0.07 0.08 -0.03 -0.04 7.03 6.98 3hbmA1 ASN 218 HD22 -0.05 0.04 -0.02 -0.04 7.74 7.67 3hbmA1 ILE 219 H -0.05 0.25 -0.23 -0.55 8.25 7.67 3hbmA1 ILE 219 HA 0.04 0.08 0.35 -0.75 4.18 3.90 3hbmA1 ILE 219 HB 0.07 0.01 -0.01 -0.04 1.89 1.93 3hbmA1 ILE 219 HG12 0.28 0.04 -0.05 -0.04 1.49 1.71 3hbmA1 ILE 219 HG13 0.19 -0.04 -0.10 -0.04 1.21 1.22 3hbmA1 ILE 219 HG23 0.15 0.01 -0.23 -0.04 0.93 0.82 3hbmA1 ILE 219 HD13 0.16 0.03 -0.08 -0.04 0.88 0.95 3hbmA1 ALA 220 H -0.48 -0.00 -0.27 -0.55 8.40 7.10 3hbmA1 ALA 220 HA -0.24 0.12 0.32 -0.75 4.34 3.78 3hbmA1 ALA 220 HB3 -0.85 -0.00 -0.10 -0.04 1.41 0.40 3hbmA1 LYS 221 H -0.17 0.01 -0.35 -0.55 8.42 7.36 3hbmA1 LYS 221 HA -0.09 0.16 0.36 -0.75 4.32 3.99 3hbmA1 LYS 221 HB2 -0.07 -0.06 0.01 -0.04 1.87 1.71 3hbmA1 LYS 221 HB3 -0.04 0.01 0.02 -0.04 1.79 1.74 3hbmA1 LYS 221 HG2 -0.02 0.01 -0.26 -0.04 1.46 1.15 3hbmA1 LYS 221 HG3 -0.03 0.06 -0.04 -0.04 1.46 1.40 3hbmA1 LYS 221 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 3hbmA1 LYS 221 HD3 -0.00 -0.05 -0.06 -0.04 1.68 1.52 3hbmA1 LYS 221 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 3hbmA1 LYS 221 HE3 -0.00 0.04 -0.07 -0.04 2.99 2.91 3hbmA1 LEU 222 H -0.16 0.17 -0.27 -0.55 8.37 7.57 3hbmA1 LEU 222 HA -0.15 0.03 0.19 -0.75 4.35 3.67 3hbmA1 LEU 222 HB2 -0.31 0.10 0.07 -0.04 1.64 1.46 3hbmA1 LEU 222 HB3 -0.32 -0.03 0.01 -0.04 1.64 1.25 3hbmA1 LEU 222 HG -0.57 0.00 -0.07 -0.04 1.64 0.96 3hbmA1 LEU 222 HD13 -0.84 -0.04 -0.10 -0.04 0.93 -0.09 3hbmA1 LEU 222 HD23 -0.87 0.01 -0.09 -0.04 0.89 -0.11 3hbmA1 ASN 224 HA -0.02 -0.01 0.29 -0.75 4.76 4.27 3hbmA1 ASN 224 HB2 -0.06 0.08 0.11 -0.04 2.88 2.97 3hbmA1 ASN 224 HB3 -0.04 -0.08 -0.05 -0.04 2.79 2.59 3hbmA1 ASN 224 HD21 -0.00 0.36 0.01 -0.04 7.03 7.36 3hbmA1 ASN 224 HD22 -0.02 -0.18 -0.05 -0.04 7.74 7.45 3hbmA1 GLU 225 H -0.03 0.49 -1.23 -0.55 8.60 7.28 3hbmA1 GLU 225 HA 0.01 0.23 0.71 -0.75 4.29 4.49 3hbmA1 GLU 225 HB2 0.02 -0.13 0.22 -0.04 2.09 2.16 3hbmA1 GLU 225 HB3 0.01 -0.04 -0.05 -0.04 1.99 1.87 3hbmA1 GLU 225 HG2 0.02 0.49 -0.01 -0.04 2.34 2.79 3hbmA1 GLU 225 HG3 0.24 -0.09 -0.05 -0.04 2.34 2.39 3hbmA1 SER 226 H 0.02 0.26 -0.13 -0.55 8.46 8.06 3hbmA1 SER 226 HA 0.16 0.10 1.02 -0.75 4.49 5.01 3hbmA1 SER 226 HB2 0.08 0.00 -0.18 -0.04 3.95 3.82 3hbmA1 SER 226 HB3 0.18 -0.09 -0.29 -0.04 3.93 3.69 3hbmA1 ASN 227 H 0.01 0.61 0.19 -0.55 8.53 8.80 3hbmA1 ASN 227 HA -0.01 0.06 0.41 -0.75 4.76 4.47 3hbmA1 ASN 227 HB2 -0.15 0.09 0.35 -0.04 2.88 3.13 3hbmA1 ASN 227 HB3 -0.10 -0.06 0.06 -0.04 2.79 2.65 3hbmA1 ASN 227 HD21 -0.05 -0.04 -0.02 -0.04 7.03 6.88 3hbmA1 ASN 227 HD22 -0.09 -0.05 0.08 -0.04 7.74 7.63 3hbmA1 LYS 228 H -0.05 0.27 -0.02 -0.55 8.42 8.06 3hbmA1 LYS 228 HA 0.09 0.30 0.87 -0.75 4.32 4.82 3hbmA1 LYS 228 HB2 -0.06 -0.01 -0.10 -0.04 1.87 1.66 3hbmA1 LYS 228 HB3 -0.25 0.07 0.13 -0.04 1.79 1.70 3hbmA1 LYS 228 HG2 0.40 -0.08 -0.12 -0.04 1.46 1.62 3hbmA1 LYS 228 HG3 0.28 0.10 -0.23 -0.04 1.46 1.56 3hbmA1 LYS 228 HD2 0.13 0.04 -0.28 -0.04 1.69 1.53 3hbmA1 LYS 228 HD3 0.08 0.00 -0.09 -0.04 1.68 1.63 3hbmA1 LYS 228 HE2 0.17 -0.03 -0.16 -0.04 2.99 2.92 3hbmA1 LYS 228 HE3 0.09 0.02 -0.22 -0.04 2.99 2.83 3hbmA1 LEU 229 H 0.24 0.65 0.42 -0.55 8.37 9.14 3hbmA1 LEU 229 HA 0.33 0.16 1.06 -0.75 4.35 5.15 3hbmA1 LEU 229 HB2 0.27 -0.11 -0.00 -0.04 1.64 1.76 3hbmA1 LEU 229 HB3 0.33 -0.06 -0.00 -0.04 1.64 1.86 3hbmA1 LEU 229 HG 0.19 0.20 -0.11 -0.04 1.64 1.88 3hbmA1 LEU 229 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.73 3hbmA1 LEU 229 HD23 0.07 0.01 -0.34 -0.04 0.89 0.58 3hbmA1 ILE 230 H 0.20 0.80 0.36 -0.55 8.25 9.07 3hbmA1 ILE 230 HA 0.16 0.25 0.89 -0.75 4.18 4.72 3hbmA1 ILE 230 HB 0.01 -0.05 0.16 -0.04 1.89 1.97 3hbmA1 ILE 230 HG12 0.12 0.02 -0.07 -0.04 1.49 1.53 3hbmA1 ILE 230 HG13 0.24 0.01 -0.47 -0.04 1.21 0.96 3hbmA1 ILE 230 HG23 -0.00 -0.03 -0.15 -0.04 0.93 0.71 3hbmA1 ILE 230 HD13 -0.18 -0.00 -0.13 -0.04 0.88 0.52 3hbmA1 ILE 231 H 0.12 0.68 0.29 -0.55 8.25 8.78 3hbmA1 ILE 231 HA 0.02 0.36 1.07 -0.75 4.18 4.88 3hbmA1 ILE 231 HB -0.02 -0.06 0.06 -0.04 1.89 1.83 3hbmA1 ILE 231 HG12 0.05 0.08 -0.15 -0.04 1.49 1.43 3hbmA1 ILE 231 HG13 0.02 -0.09 -0.14 -0.04 1.21 0.96 3hbmA1 ILE 231 HG23 0.13 -0.00 -0.21 -0.04 0.93 0.81 3hbmA1 ILE 231 HD13 -0.53 -0.02 -0.28 -0.04 0.88 0.00 3hbmA1 SER 232 H -0.02 0.34 0.31 -0.55 8.46 8.55 3hbmA1 SER 232 HA 0.07 0.23 0.81 -0.75 4.49 4.85 3hbmA1 SER 232 HB2 -0.01 -0.11 0.16 -0.04 3.95 3.95 3hbmA1 SER 232 HB3 -0.03 0.05 0.12 -0.04 3.93 4.04 3hbmA1 ALA 233 H 0.06 0.24 0.26 -0.55 8.40 8.41 3hbmA1 ALA 233 HA 0.04 0.21 0.48 -0.75 4.34 4.32 3hbmA1 ALA 233 HB3 0.06 -0.02 0.04 -0.04 1.41 1.45 3hbmA1 SER 234 H -0.02 0.23 -0.42 -0.55 8.46 7.71 3hbmA1 SER 234 HA 0.03 0.28 0.78 -0.75 4.49 4.82 3hbmA1 SER 234 HB2 -0.02 0.06 0.17 -0.04 3.95 4.12 3hbmA1 SER 234 HB3 -0.00 0.05 -0.07 -0.04 3.93 3.87 3hbmA1 SER 235 H -0.05 0.13 0.15 -0.55 8.46 8.15 3hbmA1 SER 235 HA -0.05 0.11 0.29 -0.75 4.49 4.09 3hbmA1 SER 235 HB2 -0.07 0.15 0.09 -0.04 3.95 4.07 3hbmA1 SER 235 HB3 -0.05 0.03 0.16 -0.04 3.93 4.02 3hbmA1 LEU 236 H -0.07 -0.01 -0.27 -0.55 8.37 7.48 3hbmA1 LEU 236 HA -0.14 0.08 0.36 -0.75 4.35 3.90 3hbmA1 LEU 236 HB2 -0.07 0.07 0.06 -0.04 1.64 1.66 3hbmA1 LEU 236 HB3 -0.07 0.11 -0.01 -0.04 1.64 1.63 3hbmA1 LEU 236 HG -0.04 -0.17 0.02 -0.04 1.64 1.41 3hbmA1 LEU 236 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 3hbmA1 LEU 236 HD23 0.06 0.03 -0.07 -0.04 0.89 0.86 3hbmA1 VAL 237 H -0.10 0.33 -0.30 -0.55 8.24 7.62 3hbmA1 VAL 237 HA -0.44 0.12 0.37 -0.75 4.13 3.42 3hbmA1 VAL 237 HB -0.01 0.07 0.05 -0.04 2.12 2.20 3hbmA1 VAL 237 HG13 0.11 0.01 -0.15 -0.04 0.97 0.90 3hbmA1 VAL 237 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.84 3hbmA1 ASN 238 H -0.05 0.18 -0.13 -0.55 8.53 7.98 3hbmA1 ASN 238 HA 0.21 0.09 0.49 -0.75 4.76 4.80 3hbmA1 ASN 238 HB2 -0.07 0.06 0.11 -0.04 2.88 2.94 3hbmA1 ASN 238 HB3 -0.04 0.06 -0.03 -0.04 2.79 2.74 3hbmA1 ASN 238 HD21 -0.00 0.33 0.03 -0.04 7.03 7.35 3hbmA1 ASN 238 HD22 -0.04 -0.10 0.00 -0.04 7.74 7.56 3hbmA1 GLU 239 H -0.22 0.23 -0.23 -0.55 8.60 7.83 3hbmA1 GLU 239 HA -0.40 0.06 0.45 -0.75 4.29 3.65 3hbmA1 GLU 239 HB2 -0.39 0.03 0.12 -0.04 2.09 1.81 3hbmA1 GLU 239 HB3 -0.79 0.04 -0.04 -0.04 1.99 1.15 3hbmA1 GLU 239 HG2 -1.96 -0.02 0.01 -0.04 2.34 0.32 3hbmA1 GLU 239 HG3 -0.59 -0.00 -0.01 -0.04 2.34 1.71 3hbmA1 ALA 240 H -0.24 0.62 -0.08 -0.55 8.40 8.16 3hbmA1 ALA 240 HA -0.08 0.08 0.35 -0.75 4.34 3.94 3hbmA1 ALA 240 HB3 -0.56 0.00 -0.00 -0.04 1.41 0.81 3hbmA1 LEU 241 H -0.06 0.47 -0.21 -0.55 8.37 8.02 3hbmA1 LEU 241 HA 0.15 0.09 0.42 -0.75 4.35 4.26 3hbmA1 LEU 241 HB2 0.05 0.02 0.15 -0.04 1.64 1.83 3hbmA1 LEU 241 HB3 -0.19 -0.00 0.01 -0.04 1.64 1.41 3hbmA1 LEU 241 HG 0.13 0.07 0.01 -0.04 1.64 1.81 3hbmA1 LEU 241 HD13 0.19 -0.05 -0.07 -0.04 0.93 0.96 3hbmA1 LEU 241 HD23 0.23 0.01 -0.01 -0.04 0.89 1.07 3hbmA1 LEU 242 H 0.09 0.41 -0.19 -0.55 8.37 8.13 3hbmA1 LEU 242 HA 0.15 0.03 0.42 -0.75 4.35 4.20 3hbmA1 LEU 242 HB2 0.19 -0.03 0.10 -0.04 1.64 1.86 3hbmA1 LEU 242 HB3 -0.02 0.06 0.10 -0.04 1.64 1.74 3hbmA1 LEU 242 HG 0.04 0.09 -0.04 -0.04 1.64 1.69 3hbmA1 LEU 242 HD13 0.15 -0.01 0.00 -0.04 0.93 1.02 3hbmA1 LEU 242 HD23 -0.36 -0.03 -0.20 -0.04 0.89 0.26 3hbmA1 LEU 243 H 0.04 0.31 -0.25 -0.55 8.37 7.93 3hbmA1 LEU 243 HA 0.05 0.13 0.61 -0.75 4.35 4.39 3hbmA1 LEU 243 HB2 0.05 -0.02 0.06 -0.04 1.64 1.69 3hbmA1 LEU 243 HB3 0.04 0.06 0.09 -0.04 1.64 1.80 3hbmA1 LEU 243 HG 0.15 -0.00 -0.00 -0.04 1.64 1.75 3hbmA1 LEU 243 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.89 3hbmA1 LEU 243 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.80 3hbmA1 LYS 244 H 0.08 0.26 -0.63 -0.55 8.42 7.57 3hbmA1 LYS 244 HA 0.10 -0.00 0.31 -0.75 4.32 3.98 3hbmA1 LYS 244 HB2 0.05 0.16 0.00 -0.04 1.87 2.04 3hbmA1 LYS 244 HB3 0.05 -0.10 0.17 -0.04 1.79 1.87 3hbmA1 LYS 244 HG2 0.04 -0.07 0.04 -0.04 1.46 1.43 3hbmA1 LYS 244 HG3 0.05 0.13 -0.20 -0.04 1.46 1.40 3hbmA1 LYS 244 HD2 0.04 0.09 -0.05 -0.04 1.69 1.72 3hbmA1 LYS 244 HD3 0.03 -0.08 0.01 -0.04 1.68 1.59 3hbmA1 LYS 244 HE2 0.05 0.08 0.02 -0.04 2.99 3.10 3hbmA1 LYS 244 HE3 0.04 -0.05 0.01 -0.04 2.99 2.94 3hbmA1 ALA 245 H 0.16 0.38 -0.13 -0.55 8.40 8.26 3hbmA1 ALA 245 HA 0.11 0.18 0.48 -0.75 4.34 4.36 3hbmA1 ALA 245 HB3 0.15 -0.02 -0.07 -0.04 1.41 1.43 3hbmA1 ASN 246 H 0.12 0.29 0.19 -0.55 8.53 8.58 3hbmA1 ASN 246 HA 0.09 0.07 0.77 -0.75 4.76 4.93 3hbmA1 ASN 246 HB2 0.04 0.04 0.20 -0.04 2.88 3.11 3hbmA1 ASN 246 HB3 0.07 0.27 0.38 -0.04 2.79 3.46 3hbmA1 ASN 246 HD21 -0.00 -0.07 -0.00 -0.04 7.03 6.91 3hbmA1 ASN 246 HD22 -0.00 0.09 0.04 -0.04 7.74 7.83 3hbmA1 PHE 247 H -0.03 0.27 0.16 -0.55 8.34 8.18 3hbmA1 PHE 247 HA 0.13 0.16 0.87 -0.75 4.62 5.02 3hbmA1 PHE 247 HB2 0.09 -0.02 -0.08 -0.04 3.15 3.10 3hbmA1 PHE 247 HB3 0.10 0.05 -0.32 -0.04 3.06 2.84 3hbmA1 PHE 247 HD2 0.05 0.08 -0.49 -0.04 7.28 6.87 3hbmA1 PHE 247 HE2 -0.15 -0.01 -0.17 -0.04 7.38 7.00 3hbmA1 PHE 247 HZ -0.50 -0.05 -0.08 -0.04 7.32 6.65 3hbmA1 LYS 248 H 0.28 0.77 0.37 -0.55 8.42 9.28 3hbmA1 LYS 248 HA 0.11 0.29 0.89 -0.75 4.32 4.86 3hbmA1 LYS 248 HB2 0.12 0.02 0.05 -0.04 1.87 2.01 3hbmA1 LYS 248 HB3 0.15 0.01 0.19 -0.04 1.79 2.09 3hbmA1 LYS 248 HG2 0.08 -0.08 -0.38 -0.04 1.46 1.04 3hbmA1 LYS 248 HG3 0.06 0.01 -0.22 -0.04 1.46 1.27 3hbmA1 LYS 248 HD2 0.07 0.06 -0.08 -0.04 1.69 1.69 3hbmA1 LYS 248 HD3 0.05 -0.04 -0.12 -0.04 1.68 1.53 3hbmA1 LYS 248 HE2 0.04 -0.09 -0.17 -0.04 2.99 2.72 3hbmA1 LYS 248 HE3 0.03 -0.00 -0.21 -0.04 2.99 2.76 3hbmA1 ALA 249 H 0.12 0.63 0.27 -0.55 8.40 8.87 3hbmA1 ALA 249 HA 0.16 0.28 0.89 -0.75 4.34 4.92 3hbmA1 ALA 249 HB3 0.18 -0.02 -0.08 -0.04 1.41 1.45 3hbmA1 ILE 250 H 0.06 0.77 0.33 -0.55 8.25 8.86 3hbmA1 ILE 250 HA 0.02 0.14 0.86 -0.75 4.18 4.44 3hbmA1 ILE 250 HB 0.05 -0.11 0.03 -0.04 1.89 1.82 3hbmA1 ILE 250 HG12 0.03 0.12 -0.24 -0.04 1.49 1.36 3hbmA1 ILE 250 HG13 -0.07 -0.03 -0.21 -0.04 1.21 0.87 3hbmA1 ILE 250 HG23 -0.01 -0.03 -0.29 -0.04 0.93 0.56 3hbmA1 ILE 250 HD13 0.11 0.02 -0.20 -0.04 0.88 0.78 3hbmA1 CYS 251 H -0.09 0.65 0.19 -0.55 8.50 8.69 3hbmA1 CYS 251 HA 0.04 -0.06 0.66 -0.75 4.58 4.47 3hbmA1 CYS 251 HB2 -0.26 0.04 0.02 -0.04 2.97 2.73 3hbmA1 CYS 251 HB3 0.01 0.03 0.19 -0.04 2.97 3.15 3hbmA1 TYR 252 H 0.16 0.03 0.19 -0.55 8.29 8.12 3hbmA1 TYR 252 HA -0.02 0.13 0.10 -0.75 4.56 4.02 3hbmA1 TYR 252 HB2 -0.05 -0.01 0.12 -0.04 3.06 3.09 3hbmA1 TYR 252 HB3 -0.04 -0.07 0.07 -0.04 2.98 2.90 3hbmA1 TYR 252 HD2 -0.10 0.05 -0.13 -0.04 7.15 6.93 3hbmA1 TYR 252 HE2 -0.14 0.01 -0.02 -0.04 6.85 6.66 3hbmA1 VAL 253 H 0.13 0.03 0.04 -0.55 8.24 7.90 3hbmA1 VAL 253 HA 0.03 0.34 0.70 -0.75 4.13 4.44 3hbmA1 VAL 253 HB 0.00 -0.03 0.13 -0.04 2.12 2.18 3hbmA1 VAL 253 HG13 0.10 0.04 -0.10 -0.04 0.97 0.96 3hbmA1 VAL 253 HG23 0.06 -0.05 -0.05 -0.04 0.95 0.86 3hbmA1 LYS 254 H 0.02 0.26 0.12 -0.55 8.42 8.26 3hbmA1 LYS 254 HA 0.06 0.12 0.37 -0.75 4.32 4.11 3hbmA1 LYS 254 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.93 3hbmA1 LYS 254 HB3 0.02 0.06 0.05 -0.04 1.79 1.87 3hbmA1 LYS 254 HG2 0.04 0.05 0.06 -0.04 1.46 1.57 3hbmA1 LYS 254 HG3 0.04 -0.01 0.09 -0.04 1.46 1.55 3hbmA1 LYS 254 HD2 0.02 -0.02 0.06 -0.04 1.69 1.70 3hbmA1 LYS 254 HD3 0.02 0.02 0.03 -0.04 1.68 1.70 3hbmA1 LYS 254 HE2 0.04 0.01 0.02 -0.04 2.99 3.01 3hbmA1 LYS 254 HE3 0.07 0.06 0.03 -0.04 2.99 3.11 3hbmA1 ASN 255 H -0.00 0.06 -0.32 -0.55 8.53 7.72 3hbmA1 ASN 255 HA 0.05 0.17 0.30 -0.75 4.76 4.52 3hbmA1 ASN 255 HB2 0.14 -0.00 0.08 -0.04 2.88 3.06 3hbmA1 ASN 255 HB3 -0.10 0.04 0.05 -0.04 2.79 2.75 3hbmA1 ASN 255 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.96 3hbmA1 ASN 255 HD22 -0.51 0.05 0.01 -0.04 7.74 7.24 3hbmA1 GLN 256 H 0.07 0.50 -0.42 -0.55 8.47 8.08 3hbmA1 GLN 256 HA 0.09 0.18 0.80 -0.75 4.36 4.67 3hbmA1 GLN 256 HB2 0.09 0.01 0.11 -0.04 2.15 2.32 3hbmA1 GLN 256 HB3 0.08 0.11 0.25 -0.04 2.02 2.42 3hbmA1 GLN 256 HG2 0.07 0.12 -0.05 -0.04 2.40 2.50 3hbmA1 GLN 256 HG3 0.08 -0.08 -0.08 -0.04 2.39 2.27 3hbmA1 GLN 256 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 3hbmA1 GLN 256 HE22 0.01 0.05 -0.06 -0.04 7.69 7.66 3hbmA1 GLU 257 H 0.08 0.49 -0.17 -0.55 8.60 8.45 3hbmA1 GLU 257 HA 0.20 0.01 0.39 -0.75 4.29 4.14 3hbmA1 GLU 257 HB2 0.05 0.10 0.16 -0.04 2.09 2.35 3hbmA1 GLU 257 HB3 0.06 0.03 0.02 -0.04 1.99 2.05 3hbmA1 GLU 257 HG2 0.19 -0.04 0.05 -0.04 2.34 2.50 3hbmA1 GLU 257 HG3 0.11 0.00 0.13 -0.04 2.34 2.55 3hbmA1 SER 258 H -0.06 0.20 -0.18 -0.55 8.46 7.87 3hbmA1 SER 258 HA -0.20 0.11 0.36 -0.75 4.49 4.01 3hbmA1 SER 258 HB2 -0.61 0.02 0.09 -0.04 3.95 3.41 3hbmA1 SER 258 HB3 -1.49 0.03 -0.04 -0.04 3.93 2.38 3hbmA1 THR 259 H -0.08 0.15 -0.13 -0.55 8.28 7.66 3hbmA1 THR 259 HA 0.20 0.00 0.51 -0.75 4.39 4.35 3hbmA1 THR 259 HB 0.12 0.18 0.19 -0.04 4.32 4.77 3hbmA1 THR 259 HG23 0.19 -0.01 -0.13 -0.04 1.22 1.23 3hbmA1 ALA 260 H 0.10 0.54 -0.09 -0.55 8.40 8.40 3hbmA1 ALA 260 HA 0.09 0.01 0.33 -0.75 4.34 4.02 3hbmA1 ALA 260 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 3hbmA1 THR 261 H 0.15 0.56 -0.17 -0.55 8.28 8.27 3hbmA1 THR 261 HA 0.19 0.02 0.36 -0.75 4.39 4.20 3hbmA1 THR 261 HB 0.07 0.09 0.16 -0.04 4.32 4.60 3hbmA1 THR 261 HG23 0.08 -0.00 -0.07 -0.04 1.22 1.19 3hbmA1 TRP 262 H 0.30 0.39 -0.18 -0.55 7.97 7.93 3hbmA1 TRP 262 HA 0.08 0.06 0.42 -0.75 4.62 4.42 3hbmA1 TRP 262 HB2 0.12 0.04 0.13 -0.04 3.23 3.48 3hbmA1 TRP 262 HB3 0.13 0.01 0.19 -0.04 3.23 3.52 3hbmA1 TRP 262 HD1 0.14 0.03 0.03 -0.04 7.22 7.37 3hbmA1 TRP 262 HE1 0.10 0.05 -0.04 -0.04 10.20 10.26 3hbmA1 TRP 262 HE3 0.11 0.03 -0.10 -0.04 7.59 7.59 3hbmA1 TRP 262 HZ2 0.06 0.05 -0.08 -0.04 7.44 7.43 3hbmA1 TRP 262 HZ3 0.05 -0.01 -0.08 -0.04 7.13 7.05 3hbmA1 TRP 262 HH2 0.02 0.05 -0.06 -0.04 7.19 7.15 3hbmA1 LEU 263 H 0.39 0.60 -0.05 -0.55 8.37 8.77 3hbmA1 LEU 263 HA -0.10 0.03 0.40 -0.75 4.35 3.92 3hbmA1 LEU 263 HB2 0.14 0.08 0.10 -0.04 1.64 1.92 3hbmA1 LEU 263 HB3 0.05 0.00 -0.08 -0.04 1.64 1.56 3hbmA1 LEU 263 HG 0.48 0.05 0.03 -0.04 1.64 2.16 3hbmA1 LEU 263 HD13 0.23 -0.04 -0.14 -0.04 0.93 0.93 3hbmA1 LEU 263 HD23 -0.05 0.00 -0.05 -0.04 0.89 0.75 3hbmA1 ALA 264 H 0.09 0.48 -0.24 -0.55 8.40 8.18 3hbmA1 ALA 264 HA 0.03 0.29 0.44 -0.75 4.34 4.35 3hbmA1 ALA 264 HB3 0.08 -0.01 0.10 -0.04 1.41 1.54 3hbmA1 LYS 265 H -0.02 0.45 -0.09 -0.55 8.42 8.21 3hbmA1 LYS 265 HA -0.05 0.01 0.51 -0.75 4.32 4.03 3hbmA1 LYS 265 HB2 -0.01 -0.01 0.15 -0.04 1.87 1.96 3hbmA1 LYS 265 HB3 -0.14 0.12 0.17 -0.04 1.79 1.90 3hbmA1 LYS 265 HG2 -0.09 0.03 -0.08 -0.04 1.46 1.27 3hbmA1 LYS 265 HG3 -0.03 -0.04 0.08 -0.04 1.46 1.43 3hbmA1 LYS 265 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 3hbmA1 LYS 265 HD3 0.05 -0.03 0.01 -0.04 1.68 1.66 3hbmA1 LYS 265 HE2 0.05 -0.01 0.01 -0.04 2.99 3.00 3hbmA1 LYS 265 HE3 -0.08 0.04 -0.06 -0.04 2.99 2.85 3hbmA1 LYS 266 H -0.28 0.43 -0.23 -0.55 8.42 7.79 3hbmA1 LYS 266 HA -0.25 0.06 0.61 -0.75 4.32 3.98 3hbmA1 LYS 266 HB2 -0.28 0.04 0.13 -0.04 1.87 1.71 3hbmA1 LYS 266 HB3 -0.24 -0.03 0.13 -0.04 1.79 1.61 3hbmA1 LYS 266 HG2 -1.05 0.05 -0.02 -0.04 1.46 0.40 3hbmA1 LYS 266 HG3 -1.89 -0.11 -0.06 -0.04 1.46 -0.64 3hbmA1 LYS 266 HD2 -0.33 -0.02 0.01 -0.04 1.69 1.31 3hbmA1 LYS 266 HD3 -0.29 0.05 0.04 -0.04 1.68 1.44 3hbmA1 LYS 266 HE2 -0.33 -0.00 -0.06 -0.04 2.99 2.56 3hbmA1 LYS 266 HE3 -0.18 -0.05 -0.04 -0.04 2.99 2.68 3hbmA1 GLY 267 H -0.12 0.35 -0.56 -0.55 8.43 7.56 3hbmA1 GLY 267 HA2 -0.13 0.02 0.27 -0.51 4.01 3.67 3hbmA1 GLY 267 HA3 -0.23 0.06 0.46 -0.51 4.01 3.79 3hbmA1 TYR 268 H -0.01 0.47 -0.05 -0.55 8.29 8.16 3hbmA1 TYR 268 HA -0.20 0.11 0.71 -0.75 4.56 4.43 3hbmA1 TYR 268 HB2 -0.16 -0.11 -0.18 -0.04 3.06 2.57 3hbmA1 TYR 268 HB3 -0.28 0.05 -0.02 -0.04 2.98 2.68 3hbmA1 TYR 268 HD2 -0.58 0.15 0.06 -0.04 7.15 6.75 3hbmA1 TYR 268 HE2 -0.43 0.04 0.01 -0.04 6.85 6.43 3hbmA1 GLU 269 H 0.00 0.20 0.22 -0.55 8.60 8.48 3hbmA1 GLU 269 HA 0.01 0.10 0.66 -0.75 4.29 4.31 3hbmA1 GLU 269 HB2 0.04 -0.06 0.14 -0.04 2.09 2.17 3hbmA1 GLU 269 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 3hbmA1 GLU 269 HG2 -0.00 0.04 0.03 -0.04 2.34 2.36 3hbmA1 GLU 269 HG3 -0.01 0.06 0.10 -0.04 2.34 2.45 3hbmA1 VAL 270 H 0.01 0.27 0.22 -0.55 8.24 8.19 3hbmA1 VAL 270 HA -0.03 0.27 0.95 -0.75 4.13 4.57 3hbmA1 VAL 270 HB -0.25 -0.10 -0.01 -0.04 2.12 1.72 3hbmA1 VAL 270 HG13 0.04 0.10 -0.26 -0.04 0.97 0.80 3hbmA1 VAL 270 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.84 3hbmA1 GLU 271 H -0.11 0.58 0.34 -0.55 8.60 8.86 3hbmA1 GLU 271 HA -0.05 0.18 1.00 -0.75 4.29 4.66 3hbmA1 GLU 271 HB2 0.01 0.12 -0.08 -0.04 2.09 2.09 3hbmA1 GLU 271 HB3 0.05 -0.02 0.11 -0.04 1.99 2.10 3hbmA1 GLU 271 HG2 -0.01 0.09 -0.07 -0.04 2.34 2.30 3hbmA1 GLU 271 HG3 -0.12 -0.22 -0.24 -0.04 2.34 1.72 3hbmA1 TYR 272 H 0.09 0.24 0.17 -0.55 8.29 8.23 3hbmA1 TYR 272 HA 0.02 0.20 0.92 -0.75 4.56 4.95 3hbmA1 TYR 272 HB2 -0.00 0.06 0.03 -0.04 3.06 3.11 3hbmA1 TYR 272 HB3 0.01 0.00 0.08 -0.04 2.98 3.03 3hbmA1 TYR 272 HD2 0.02 0.01 -0.03 -0.04 7.15 7.11 3hbmA1 TYR 272 HE2 0.03 0.03 -0.07 -0.04 6.85 6.80 3hbmA1 LYS 273 H -0.09 0.11 0.01 -0.55 8.42 7.90 3hbmA1 LYS 273 HA 0.00 0.09 0.27 -0.75 4.32 3.93 3hbmA1 LYS 273 HB2 -0.04 0.05 0.08 -0.04 1.87 1.92 3hbmA1 LYS 273 HB3 -0.09 0.01 0.10 -0.04 1.79 1.77 3hbmA1 LYS 273 HG2 -0.73 -0.10 -0.03 -0.04 1.46 0.55 3hbmA1 LYS 273 HG3 -1.02 0.06 -0.29 -0.04 1.46 0.17 3hbmA1 LYS 273 HD2 -0.08 0.02 -0.04 -0.04 1.69 1.55 3hbmA1 LYS 273 HD3 -0.18 0.00 -0.02 -0.04 1.68 1.45 3hbmA1 LYS 273 HE2 -0.46 -0.02 -0.08 -0.04 2.99 2.39 3hbmA1 LYS 273 HE3 -0.59 0.02 -0.11 -0.04 2.99 2.27 3hbmA1 TYR 274 H -0.17 0.07 -0.43 -0.55 8.29 7.21 3hbmA1 TYR 274 HA -0.16 0.15 0.40 -0.75 4.56 4.20 3hbmA1 TYR 274 HB2 -0.21 0.02 -0.11 -0.04 3.06 2.72 3hbmA1 TYR 274 HB3 -0.26 0.07 0.03 -0.04 2.98 2.79 3hbmA1 TYR 274 HD2 -0.40 0.05 -0.10 -0.04 7.15 6.66 3hbmA1 TYR 274 HE2 -0.34 0.04 -0.11 -0.04 6.85 6.39 3hbmA1 LEU 275 H 0.07 0.33 -0.39 -0.55 8.37 7.84 3hbmA1 LEU 275 HA 0.11 0.08 0.55 -0.75 4.35 4.33 3hbmA1 LEU 275 HB2 0.10 0.10 0.01 -0.04 1.64 1.81 3hbmA1 LEU 275 HB3 0.10 -0.10 -0.00 -0.04 1.64 1.60 3hbmA1 LEU 275 HG 0.12 0.10 -0.03 -0.04 1.64 1.79 3hbmA1 LEU 275 HD13 0.17 -0.03 -0.06 -0.04 0.93 0.97 3hbmA1 LEU 275 HD23 0.06 -0.02 -0.39 -0.04 0.89 0.49 3hbmA1 GLU 276 H 0.04 0.39 -0.28 -0.55 8.60 8.21 3hbmA1 GLU 276 HA 0.03 0.03 0.41 -0.75 4.29 4.00 3hbmA1 GLU 276 HB2 -0.11 0.15 0.13 -0.04 2.09 2.22 3hbmA1 GLU 276 HB3 0.08 -0.10 0.08 -0.04 1.99 2.01 3hbmA1 GLU 276 HG2 0.06 -0.01 0.01 -0.04 2.34 2.36 3hbmA1 GLU 276 HG3 0.05 -0.01 0.05 -0.04 2.34 2.39 3hbmA1 HIS 277 H 0.01 0.12 0.17 -0.55 8.41 8.16 3hbmA1 HIS 277 HA -1.12 0.13 0.20 -0.75 4.63 3.08 3hbmA1 HIS 277 HB2 -0.19 0.02 0.15 -0.04 3.26 3.21 3hbmA1 HIS 277 HB3 -0.10 -0.02 0.13 -0.04 3.20 3.16 3hbmA1 HIS 277 HD2 -0.05 0.01 -0.14 -0.04 6.97 6.74 3hbmA1 HIS 277 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73 3hbmA1 HIS 278 H 0.02 0.06 -0.20 -0.55 8.41 7.74 3hbmA1 HIS 278 HA -0.21 0.08 0.37 -0.75 4.63 4.12 3hbmA1 HIS 278 HB2 -0.19 0.05 0.09 -0.04 3.26 3.18 3hbmA1 HIS 278 HB3 -0.10 -0.03 0.08 -0.04 3.20 3.10 3hbmA1 HIS 278 HD2 -0.58 0.04 -0.15 -0.04 6.97 6.23 3hbmA1 HIS 278 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.64 3hbmA1 HIS 279 H -0.41 0.46 -0.45 -0.55 8.41 7.46 3hbmA1 HIS 279 HA -0.19 0.19 0.67 -0.75 4.63 4.55 3hbmA1 HIS 279 HB2 -0.12 0.21 0.05 -0.04 3.26 3.35 3hbmA1 HIS 279 HB3 0.25 -0.07 0.14 -0.04 3.20 3.48 3hbmA1 HIS 279 HD2 -0.40 0.17 -0.12 -0.04 6.97 6.57 3hbmA1 HIS 279 HE1 0.21 0.03 -0.09 -0.04 7.75 7.85 3hbmA1 HIS 280 H -0.18 0.40 -0.31 -0.55 8.41 7.78 3hbmA1 HIS 280 HA -0.22 0.08 0.42 -0.75 4.63 4.14 3hbmA1 HIS 280 HB2 -0.33 0.10 0.13 -0.04 3.26 3.12 3hbmA1 HIS 280 HB3 -0.37 -0.10 0.11 -0.04 3.20 2.80 3hbmA1 HIS 280 HD2 -0.10 0.10 -0.44 -0.04 6.97 6.49 3hbmA1 HIS 280 HE1 0.06 -0.08 -0.00 -0.04 7.75 7.68 3hbmA1 HIS 281 H -0.20 0.30 -0.28 -0.55 8.41 7.69 3hbmA1 HIS 281 HA -0.05 0.11 0.71 -0.75 4.63 4.64 3hbmA1 HIS 281 HB2 -0.11 0.01 -0.05 -0.04 3.26 3.08 3hbmA1 HIS 281 HB3 -0.05 -0.06 0.01 -0.04 3.20 3.06 3hbmA1 HIS 281 HD2 -0.08 -0.00 -0.16 -0.04 6.97 6.68 3hbmA1 HIS 281 HE1 0.00 -0.06 -0.02 -0.04 7.75 7.63 3hbmA1 HIS 282 H 0.12 0.10 -0.06 -0.55 8.41 8.03 3hbmA1 HIS 282 HA 0.05 0.18 0.21 -0.75 4.63 4.30 3hbmA1 HIS 282 HB2 -0.02 0.08 0.09 -0.04 3.26 3.37 3hbmA1 HIS 282 HB3 -0.00 -0.04 0.07 -0.04 3.20 3.19 3hbmA1 HIS 282 HD2 0.12 -0.03 0.02 -0.04 6.97 7.03 3hbmA1 HIS 282 HE1 0.13 0.10 -0.06 -0.04 7.75 7.88