============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 2 0.900 -28.046 -26.592 -29.952 -99.200 -91.000 PHE 10 1.000 -37.738 -10.579 -17.842 -99.200 -91.000 TYR 21 0.840 -29.536 -1.721 -5.955 -99.200 -91.000 TYR 27 0.840 -16.124 -9.113 -14.617 -99.200 -91.000 HIS 31 0.900 -24.142 -18.864 -9.958 -99.200 -91.000 HIS 45 0.900 -33.716 -24.688 -10.495 -99.200 -91.000 TYR 48 0.840 -35.924 -21.548 -5.305 -99.200 -91.000 TRP 58 1.040 -30.601 -18.321 -11.543 -99.200 -91.000 TRP6 58 1.020 -31.139 -19.049 -9.359 -99.200 -91.000 HIS 59 0.900 -28.984 -11.465 -14.579 -99.200 -91.000 PHE 60 1.000 -30.582 -15.507 -19.977 -99.200 -91.000 TYR 68 0.840 -38.999 -21.653 -18.276 -99.200 -91.000 HIS 70 0.900 -35.163 -17.835 -13.899 -99.200 -91.000 TRP 78 1.040 -30.014 -9.508 -4.049 -99.200 -91.000 TRP6 78 1.020 -28.341 -7.841 -4.241 -99.200 -91.000 HIS 79 0.900 -25.609 -13.987 -9.847 -99.200 -91.000 PHE 104 1.000 -23.842 -30.873 -15.820 -99.200 -91.000 TRP 113 1.040 -27.128 -20.840 -28.830 -99.200 -91.000 TRP6 113 1.020 -29.024 -19.788 -27.882 -99.200 -91.000 HIS 122 0.900 -25.930 -7.960 -22.786 -99.200 -91.000 HIS 132 0.900 -21.357 -18.706 -6.430 -99.200 -91.000 TYR 134 0.840 -12.806 -13.664 -10.924 -99.200 -91.000 TRP 135 1.040 -18.166 -13.174 -9.628 -99.200 -91.000 TRP6 135 1.020 -16.782 -11.335 -10.174 -99.200 -91.000 TRP 148 1.040 -13.427 -22.248 -15.753 -99.200 -91.000 TRP6 148 1.020 -15.779 -22.050 -15.620 -99.200 -91.000 PHE 151 1.000 -18.836 -24.085 -19.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hmbB1 SER -1 HA 0.03 -0.04 0.18 -0.75 4.49 3.91 3hmbB1 SER -1 HB2 0.02 -0.01 0.04 -0.04 3.95 3.96 3hmbB1 SER -1 HB3 0.04 -0.05 0.02 -0.04 3.93 3.90 3hmbB1 HIS 0 H 0.13 0.14 0.09 -0.55 8.41 8.22 3hmbB1 HIS 0 HA -0.12 0.06 0.59 -0.75 4.63 4.40 3hmbB1 HIS 0 HB2 -0.06 -0.03 0.07 -0.04 3.26 3.21 3hmbB1 HIS 0 HB3 -0.03 0.04 0.07 -0.04 3.20 3.24 3hmbB1 HIS 0 HD2 -0.05 0.03 -0.18 -0.04 6.97 6.72 3hmbB1 HIS 0 HE1 -0.15 -0.01 0.02 -0.04 7.75 7.57 3hmbB1 MET 1 H -1.09 0.25 0.21 -0.55 8.47 7.30 3hmbB1 MET 1 HA -2.40 0.08 0.40 -0.75 4.52 1.84 3hmbB1 MET 1 HB2 -0.68 -0.04 0.07 -0.04 2.15 1.46 3hmbB1 MET 1 HB3 -0.30 0.24 -0.19 -0.04 2.03 1.74 3hmbB1 MET 1 HG2 -0.18 0.04 -0.13 -0.04 2.63 2.32 3hmbB1 MET 1 HG3 -0.35 -0.05 -0.09 -0.04 2.56 2.04 3hmbB1 MET 1 HE3 -0.22 -0.02 -0.10 -0.04 2.10 1.72 3hmbB1 VAL 2 H -2.81 0.25 0.11 -0.55 8.24 5.24 3hmbB1 VAL 2 HA -0.52 0.17 1.02 -0.75 4.13 4.04 3hmbB1 VAL 2 HB -0.37 0.02 0.02 -0.04 2.12 1.75 3hmbB1 VAL 2 HG13 -0.07 0.07 -0.15 -0.04 0.97 0.79 3hmbB1 VAL 2 HG23 -0.37 -0.01 -0.19 -0.04 0.95 0.34 3hmbB1 ASN 3 H -0.19 0.15 0.18 -0.55 8.53 8.11 3hmbB1 ASN 3 HA -0.09 0.09 0.43 -0.75 4.76 4.43 3hmbB1 ASN 3 HB2 -0.07 -0.04 0.17 -0.04 2.88 2.90 3hmbB1 ASN 3 HB3 -0.06 0.03 0.00 -0.04 2.79 2.72 3hmbB1 ASN 3 HD21 -0.06 0.02 0.04 -0.04 7.03 6.99 3hmbB1 ASN 3 HD22 -0.05 -0.02 0.07 -0.04 7.74 7.70 3hmbB1 ILE 4 H 0.00 0.21 0.17 -0.55 8.25 8.09 3hmbB1 ILE 4 HA 0.02 0.19 0.99 -0.75 4.18 4.63 3hmbB1 ILE 4 HB 0.11 -0.01 0.13 -0.04 1.89 2.08 3hmbB1 ILE 4 HG12 0.13 -0.02 -0.17 -0.04 1.49 1.39 3hmbB1 ILE 4 HG13 0.20 0.13 -0.24 -0.04 1.21 1.27 3hmbB1 ILE 4 HG23 0.23 -0.02 -0.25 -0.04 0.93 0.85 3hmbB1 ILE 4 HD13 0.11 -0.00 -0.06 -0.04 0.88 0.89 3hmbB1 ILE 5 H -0.23 0.77 0.33 -0.55 8.25 8.57 3hmbB1 ILE 5 HA -0.15 0.12 0.83 -0.75 4.18 4.22 3hmbB1 ILE 5 HB -1.32 -0.02 0.15 -0.04 1.89 0.66 3hmbB1 ILE 5 HG12 -0.23 -0.02 -0.02 -0.04 1.49 1.18 3hmbB1 ILE 5 HG13 -0.17 0.04 -0.04 -0.04 1.21 1.01 3hmbB1 ILE 5 HG23 -0.23 0.00 -0.20 -0.04 0.93 0.47 3hmbB1 ILE 5 HD13 -0.19 -0.04 -0.10 -0.04 0.88 0.51 3hmbB1 GLN 6 H -0.08 0.18 0.17 -0.55 8.47 8.19 3hmbB1 GLN 6 HA 0.06 0.13 0.96 -0.75 4.36 4.76 3hmbB1 GLN 6 HB2 -0.15 -0.01 0.17 -0.04 2.15 2.13 3hmbB1 GLN 6 HB3 -0.33 0.01 -0.00 -0.04 2.02 1.66 3hmbB1 GLN 6 HG2 0.10 0.01 -0.13 -0.04 2.40 2.33 3hmbB1 GLN 6 HG3 -0.01 0.04 -0.05 -0.04 2.39 2.32 3hmbB1 GLN 6 HE21 0.07 -0.01 -0.04 -0.04 6.97 6.96 3hmbB1 GLN 6 HE22 0.22 0.01 -0.07 -0.04 7.69 7.81 3hmbB1 LYS 7 H 0.23 0.63 0.16 -0.55 8.42 8.88 3hmbB1 LYS 7 HA 0.11 0.11 0.73 -0.75 4.32 4.52 3hmbB1 LYS 7 HB2 0.39 -0.04 0.06 -0.04 1.87 2.24 3hmbB1 LYS 7 HB3 0.21 0.07 0.10 -0.04 1.79 2.12 3hmbB1 LYS 7 HG2 0.28 -0.08 -0.41 -0.04 1.46 1.21 3hmbB1 LYS 7 HG3 0.38 -0.08 -0.09 -0.04 1.46 1.63 3hmbB1 LYS 7 HD2 0.12 0.02 0.02 -0.04 1.69 1.81 3hmbB1 LYS 7 HD3 0.09 0.21 0.17 -0.04 1.68 2.11 3hmbB1 LYS 7 HE2 0.13 -0.06 -0.06 -0.04 2.99 2.96 3hmbB1 LYS 7 HE3 0.16 -0.06 -0.04 -0.04 2.99 3.01 3hmbB1 PHE 8 H 0.21 0.01 -0.10 -0.55 8.34 7.91 3hmbB1 PHE 8 HA -0.01 0.20 0.35 -0.75 4.62 4.41 3hmbB1 PHE 8 HB2 -0.01 -0.09 -0.03 -0.04 3.15 2.98 3hmbB1 PHE 8 HB3 -0.03 0.15 -0.12 -0.04 3.06 3.02 3hmbB1 PHE 8 HD2 -0.02 0.03 -0.19 -0.04 7.28 7.06 3hmbB1 PHE 8 HE2 -0.03 -0.03 -0.15 -0.04 7.38 7.13 3hmbB1 PHE 8 HZ -0.01 -0.04 -0.12 -0.04 7.32 7.11 3hmbB1 ILE 9 H -0.04 0.50 0.31 -0.55 8.25 8.47 3hmbB1 ILE 9 HA -0.02 0.09 0.55 -0.75 4.18 4.05 3hmbB1 ILE 9 HB -0.13 -0.06 0.12 -0.04 1.89 1.77 3hmbB1 ILE 9 HG12 -0.16 0.03 -0.07 -0.04 1.49 1.26 3hmbB1 ILE 9 HG13 -0.13 0.13 0.17 -0.04 1.21 1.34 3hmbB1 ILE 9 HG23 -0.11 0.02 -0.07 -0.04 0.93 0.73 3hmbB1 ILE 9 HD13 -0.29 -0.03 -0.01 -0.04 0.88 0.51 3hmbB1 PRO 10 HA 0.02 -0.06 0.35 -0.51 4.44 4.24 3hmbB1 PRO 10 HB2 -0.02 -0.01 0.02 -0.04 2.28 2.22 3hmbB1 PRO 10 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.07 3hmbB1 PRO 10 HG2 -0.01 0.02 0.10 -0.04 2.03 2.10 3hmbB1 PRO 10 HG3 0.01 0.02 0.12 -0.04 2.03 2.13 3hmbB1 PRO 10 HD2 -0.04 0.08 0.20 -0.04 3.68 3.88 3hmbB1 PRO 10 HD3 -0.00 0.24 0.31 -0.04 3.65 4.16 3hmbB1 VAL 11 H 0.00 0.03 0.17 -0.55 8.24 7.90 3hmbB1 VAL 11 HA -0.04 0.13 0.51 -0.75 4.13 3.98 3hmbB1 VAL 11 HB -0.01 -0.05 0.12 -0.04 2.12 2.15 3hmbB1 VAL 11 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.85 3hmbB1 VAL 11 HG23 0.01 0.00 0.07 -0.04 0.95 0.99 3hmbB1 GLY 12 H -0.06 0.22 0.15 -0.55 8.43 8.20 3hmbB1 GLY 12 HA2 -0.04 0.03 0.36 -0.51 4.01 3.85 3hmbB1 GLY 12 HA3 -0.03 0.04 0.50 -0.51 4.01 4.01 3hmbB1 ALA 13 H -0.05 0.30 -0.75 -0.55 8.40 7.37 3hmbB1 ALA 13 HA -0.04 -0.02 0.28 -0.75 4.34 3.80 3hmbB1 ALA 13 HB3 -0.06 0.00 -0.04 -0.04 1.41 1.27 3hmbB1 ASN 14 H -0.04 0.11 0.12 -0.55 8.53 8.17 3hmbB1 ASN 14 HA 0.00 0.10 0.36 -0.75 4.76 4.47 3hmbB1 ASN 14 HB2 -0.02 0.15 0.06 -0.04 2.88 3.03 3hmbB1 ASN 14 HB3 -0.00 -0.04 0.06 -0.04 2.79 2.77 3hmbB1 ASN 14 HD21 -0.03 -0.16 0.12 -0.04 7.03 6.92 3hmbB1 ASN 14 HD22 -0.03 0.61 0.22 -0.04 7.74 8.49 3hmbB1 ASN 15 H -0.05 0.12 -0.19 -0.55 8.53 7.86 3hmbB1 ASN 15 HA 0.14 0.15 0.60 -0.75 4.76 4.90 3hmbB1 ASN 15 HB2 -0.01 -0.09 -0.22 -0.04 2.88 2.51 3hmbB1 ASN 15 HB3 -0.02 0.17 -0.09 -0.04 2.79 2.81 3hmbB1 ASN 15 HD21 -0.27 0.38 0.19 -0.04 7.03 7.29 3hmbB1 ASN 15 HD22 -0.23 0.15 0.10 -0.04 7.74 7.72 3hmbB1 ARG 16 H -0.07 0.42 -0.77 -0.55 8.46 7.49 3hmbB1 ARG 16 HA -0.24 0.17 0.84 -0.75 4.34 4.36 3hmbB1 ARG 16 HB2 -0.15 0.01 -0.12 -0.04 1.90 1.60 3hmbB1 ARG 16 HB3 -0.11 0.02 0.03 -0.04 1.80 1.71 3hmbB1 ARG 16 HG2 -0.14 -0.11 -0.08 -0.04 1.67 1.29 3hmbB1 ARG 16 HG3 -0.20 0.01 -0.02 -0.04 1.67 1.42 3hmbB1 ARG 16 HD2 -0.14 0.07 0.01 -0.04 3.22 3.12 3hmbB1 ARG 16 HD3 -0.08 0.08 -0.14 -0.04 3.22 3.04 3hmbB1 PRO 17 HA -0.16 0.09 0.31 -0.51 4.44 4.16 3hmbB1 PRO 17 HB2 -0.50 -0.15 0.03 -0.04 2.28 1.61 3hmbB1 PRO 17 HB3 -0.39 0.01 -0.02 -0.04 2.02 1.58 3hmbB1 PRO 17 HG2 -1.72 -0.01 -0.20 -0.04 2.03 0.06 3hmbB1 PRO 17 HG3 -0.90 0.05 -0.09 -0.04 2.03 1.05 3hmbB1 PRO 17 HD2 -0.49 0.23 0.10 -0.04 3.68 3.48 3hmbB1 PRO 17 HD3 -0.42 0.34 -0.47 -0.04 3.65 3.06 3hmbB1 GLY 18 H -0.29 0.16 -0.12 -0.55 8.43 7.63 3hmbB1 GLY 18 HA2 -0.16 -0.00 0.23 -0.51 4.01 3.57 3hmbB1 GLY 18 HA3 -0.21 0.18 0.68 -0.51 4.01 4.15 3hmbB1 TYR 19 H -0.28 0.00 -0.11 -0.55 8.29 7.35 3hmbB1 TYR 19 HA -0.04 0.07 0.56 -0.75 4.56 4.39 3hmbB1 TYR 19 HB2 -0.15 -0.07 0.06 -0.04 3.06 2.86 3hmbB1 TYR 19 HB3 -0.05 0.14 -0.02 -0.04 2.98 3.02 3hmbB1 TYR 19 HD2 -0.09 0.00 -0.03 -0.04 7.15 6.99 3hmbB1 TYR 19 HE2 0.19 -0.02 -0.04 -0.04 6.85 6.94 3hmbB1 ALA 20 H 0.11 0.05 0.20 -0.55 8.40 8.22 3hmbB1 ALA 20 HA 0.02 0.18 0.53 -0.75 4.34 4.32 3hmbB1 ALA 20 HB3 0.03 -0.02 0.12 -0.04 1.41 1.50 3hmbB1 MET 21 H 0.01 0.91 0.33 -0.55 8.47 9.18 3hmbB1 MET 21 HA 0.01 0.16 0.91 -0.75 4.52 4.84 3hmbB1 MET 21 HB2 0.00 -0.03 -0.48 -0.04 2.15 1.60 3hmbB1 MET 21 HB3 -0.01 0.01 -0.58 -0.04 2.03 1.41 3hmbB1 MET 21 HG2 -0.01 -0.04 -0.45 -0.04 2.63 2.09 3hmbB1 MET 21 HG3 0.00 0.33 -0.06 -0.04 2.56 2.79 3hmbB1 MET 21 HE3 -0.18 0.02 -0.19 -0.04 2.10 1.71 3hmbB1 LYS 22 H 0.01 0.21 -0.01 -0.55 8.42 8.08 3hmbB1 LYS 22 HA 0.03 0.18 0.78 -0.75 4.32 4.56 3hmbB1 LYS 22 HB2 0.02 -0.04 -0.05 -0.04 1.87 1.77 3hmbB1 LYS 22 HB3 0.03 -0.05 0.15 -0.04 1.79 1.87 3hmbB1 LYS 22 HG2 0.03 -0.07 0.01 -0.04 1.46 1.39 3hmbB1 LYS 22 HG3 0.04 0.17 -0.11 -0.04 1.46 1.52 3hmbB1 LYS 22 HD2 0.03 0.03 -0.00 -0.04 1.69 1.71 3hmbB1 LYS 22 HD3 0.04 0.03 0.02 -0.04 1.68 1.73 3hmbB1 LYS 22 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 3hmbB1 LYS 22 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 3hmbB1 PRO 23 HA 0.03 -0.09 0.11 -0.51 4.44 3.98 3hmbB1 PRO 23 HB2 -0.11 0.04 -0.10 -0.04 2.28 2.07 3hmbB1 PRO 23 HB3 -0.14 -0.03 -0.13 -0.04 2.02 1.68 3hmbB1 PRO 23 HG2 -0.07 0.05 0.02 -0.04 2.03 1.99 3hmbB1 PRO 23 HG3 -0.42 0.03 0.01 -0.04 2.03 1.61 3hmbB1 PRO 23 HD2 0.01 0.11 0.11 -0.04 3.68 3.87 3hmbB1 PRO 23 HD3 -0.08 0.24 -0.15 -0.04 3.65 3.62 3hmbB1 LYS 24 H 0.14 0.45 0.31 -0.55 8.42 8.77 3hmbB1 LYS 24 HA -0.04 0.26 0.93 -0.75 4.32 4.72 3hmbB1 LYS 24 HB2 0.10 -0.02 0.13 -0.04 1.87 2.05 3hmbB1 LYS 24 HB3 -0.21 -0.10 0.18 -0.04 1.79 1.62 3hmbB1 LYS 24 HG2 -0.00 -0.08 0.05 -0.04 1.46 1.39 3hmbB1 LYS 24 HG3 0.02 0.25 -0.24 -0.04 1.46 1.45 3hmbB1 LYS 24 HD2 0.05 -0.04 0.02 -0.04 1.69 1.69 3hmbB1 LYS 24 HD3 0.10 0.04 0.06 -0.04 1.68 1.83 3hmbB1 LYS 24 HE2 0.22 -0.01 0.03 -0.04 2.99 3.19 3hmbB1 LYS 24 HE3 0.09 -0.04 0.02 -0.04 2.99 3.02 3hmbB1 TYR 25 H 0.22 0.14 0.32 -0.55 8.29 8.42 3hmbB1 TYR 25 HA 0.15 0.29 0.89 -0.75 4.56 5.13 3hmbB1 TYR 25 HB2 0.30 -0.03 -0.02 -0.04 3.06 3.28 3hmbB1 TYR 25 HB3 0.42 -0.01 0.06 -0.04 2.98 3.41 3hmbB1 TYR 25 HD2 0.19 0.13 -0.03 -0.04 7.15 7.40 3hmbB1 TYR 25 HE2 0.18 -0.02 -0.04 -0.04 6.85 6.93 3hmbB1 ILE 26 H 0.34 0.64 0.36 -0.55 8.25 9.05 3hmbB1 ILE 26 HA 0.20 0.05 0.94 -0.75 4.18 4.61 3hmbB1 ILE 26 HB 0.16 -0.02 0.12 -0.04 1.89 2.11 3hmbB1 ILE 26 HG12 0.08 0.01 -0.03 -0.04 1.49 1.51 3hmbB1 ILE 26 HG13 0.09 -0.00 -0.58 -0.04 1.21 0.68 3hmbB1 ILE 26 HG23 0.15 -0.01 -0.15 -0.04 0.93 0.89 3hmbB1 ILE 26 HD13 0.04 -0.01 -0.15 -0.04 0.88 0.73 3hmbB1 THR 27 H 0.26 0.66 0.22 -0.55 8.28 8.87 3hmbB1 THR 27 HA 0.27 0.33 0.87 -0.75 4.39 5.10 3hmbB1 THR 27 HB 0.33 -0.07 -0.04 -0.04 4.32 4.50 3hmbB1 THR 27 HG23 0.06 -0.00 -0.33 -0.04 1.22 0.90 3hmbB1 VAL 28 H 0.12 0.54 0.35 -0.55 8.24 8.70 3hmbB1 VAL 28 HA 0.10 0.22 0.98 -0.75 4.13 4.67 3hmbB1 VAL 28 HB 0.36 -0.07 0.11 -0.04 2.12 2.47 3hmbB1 VAL 28 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 3hmbB1 VAL 28 HG23 0.39 0.05 -0.16 -0.04 0.95 1.20 3hmbB1 HIS 29 H 0.08 0.66 0.42 -0.55 8.41 9.03 3hmbB1 HIS 29 HA 0.02 0.08 0.84 -0.75 4.63 4.81 3hmbB1 HIS 29 HB2 -0.24 0.03 -0.03 -0.04 3.26 2.98 3hmbB1 HIS 29 HB3 -0.19 -0.08 0.01 -0.04 3.20 2.90 3hmbB1 HIS 29 HD2 -0.15 -0.03 -0.29 -0.04 6.97 6.46 3hmbB1 HIS 29 HE1 -0.82 0.22 -0.14 -0.04 7.75 6.97 3hmbB1 ASN 30 H 0.08 0.32 0.15 -0.55 8.53 8.54 3hmbB1 ASN 30 HA 0.06 0.22 0.87 -0.75 4.76 5.16 3hmbB1 ASN 30 HB2 0.04 -0.18 0.19 -0.04 2.88 2.89 3hmbB1 ASN 30 HB3 0.01 -0.04 0.05 -0.04 2.79 2.78 3hmbB1 ASN 30 HD21 0.16 0.05 -0.07 -0.04 7.03 7.13 3hmbB1 ASN 30 HD22 0.10 0.50 0.30 -0.04 7.74 8.60 3hmbB1 THR 31 H -0.03 0.58 0.16 -0.55 8.28 8.44 3hmbB1 THR 31 HA -0.10 0.12 0.30 -0.75 4.39 3.96 3hmbB1 THR 31 HB 0.13 0.08 0.09 -0.04 4.32 4.58 3hmbB1 THR 31 HG23 -0.31 0.06 -0.16 -0.04 1.22 0.77 3hmbB1 ALA 32 H -0.01 0.03 -0.44 -0.55 8.40 7.44 3hmbB1 ALA 32 HA -0.04 -0.03 0.25 -0.75 4.34 3.77 3hmbB1 ALA 32 HB3 -0.01 0.09 0.06 -0.04 1.41 1.51 3hmbB1 ASN 33 H 0.02 -0.09 -0.83 -0.55 8.53 7.09 3hmbB1 ASN 33 HA 0.00 0.21 0.79 -0.75 4.76 5.01 3hmbB1 ASN 33 HB2 0.03 0.19 -0.02 -0.04 2.88 3.04 3hmbB1 ASN 33 HB3 0.11 -0.08 0.13 -0.04 2.79 2.91 3hmbB1 ASN 33 HD21 -0.06 0.02 -0.02 -0.04 7.03 6.92 3hmbB1 ASN 33 HD22 -0.07 0.08 -0.01 -0.04 7.74 7.70 3hmbB1 THR 34 H -0.00 0.32 -0.00 -0.55 8.28 8.04 3hmbB1 THR 34 HA 0.01 0.33 0.27 -0.75 4.39 4.25 3hmbB1 THR 34 HB -0.01 -0.00 0.19 -0.04 4.32 4.46 3hmbB1 THR 34 HG23 -0.04 0.03 -0.06 -0.04 1.22 1.11 3hmbB1 ALA 35 H 0.01 0.08 -0.64 -0.55 8.40 7.31 3hmbB1 ALA 35 HA 0.01 0.09 0.50 -0.75 4.34 4.18 3hmbB1 ALA 35 HB3 0.00 0.04 0.01 -0.04 1.41 1.42 3hmbB1 VAL 36 H 0.01 0.20 0.22 -0.55 8.24 8.12 3hmbB1 VAL 36 HA 0.03 -0.22 0.43 -0.75 4.13 3.62 3hmbB1 VAL 36 HB 0.02 0.04 0.16 -0.04 2.12 2.29 3hmbB1 VAL 36 HG13 0.01 0.03 0.10 -0.04 0.97 1.07 3hmbB1 VAL 36 HG23 0.02 0.01 -0.10 -0.04 0.95 0.85 3hmbB1 GLY 37 H 0.04 0.05 0.11 -0.55 8.43 8.08 3hmbB1 GLY 37 HA2 0.04 0.00 0.34 -0.51 4.01 3.88 3hmbB1 GLY 37 HA3 0.03 0.25 0.63 -0.51 4.01 4.41 3hmbB1 ALA 38 H 0.05 0.48 -0.29 -0.55 8.40 8.09 3hmbB1 ALA 38 HA 0.06 0.13 0.46 -0.75 4.34 4.23 3hmbB1 ALA 38 HB3 0.10 0.01 0.11 -0.04 1.41 1.59 3hmbB1 ASP 39 H 0.10 0.57 -0.36 -0.55 8.40 8.16 3hmbB1 ASP 39 HA 0.13 0.11 0.55 -0.75 4.63 4.67 3hmbB1 ASP 39 HB2 0.10 -0.16 0.15 -0.04 2.71 2.76 3hmbB1 ASP 39 HB3 0.08 0.03 -0.04 -0.04 2.70 2.74 3hmbB1 ALA 40 H 0.13 0.10 0.06 -0.55 8.40 8.14 3hmbB1 ALA 40 HA 0.20 0.12 0.25 -0.75 4.34 4.15 3hmbB1 ALA 40 HB3 0.29 0.02 -0.04 -0.04 1.41 1.64 3hmbB1 ALA 41 H -0.07 0.07 -0.10 -0.55 8.40 7.76 3hmbB1 ALA 41 HA -1.21 0.15 0.31 -0.75 4.34 2.83 3hmbB1 ALA 41 HB3 -0.12 0.03 0.01 -0.04 1.41 1.28 3hmbB1 ALA 42 H 0.01 -0.01 -0.43 -0.55 8.40 7.43 3hmbB1 ALA 42 HA -0.01 0.07 0.37 -0.75 4.34 4.02 3hmbB1 ALA 42 HB3 0.03 0.07 0.08 -0.04 1.41 1.55 3hmbB1 HIS 43 H 0.29 0.45 -0.24 -0.55 8.41 8.36 3hmbB1 HIS 43 HA 0.15 0.01 0.38 -0.75 4.63 4.42 3hmbB1 HIS 43 HB2 0.25 0.10 0.06 -0.04 3.26 3.64 3hmbB1 HIS 43 HB3 0.32 -0.00 -0.05 -0.04 3.20 3.43 3hmbB1 HIS 43 HD2 0.57 0.03 -0.06 -0.04 6.97 7.46 3hmbB1 HIS 43 HE1 0.03 0.04 -0.01 -0.04 7.75 7.77 3hmbB1 ALA 44 H 0.02 0.28 -0.47 -0.55 8.40 7.68 3hmbB1 ALA 44 HA 0.05 0.08 0.41 -0.75 4.34 4.12 3hmbB1 ALA 44 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 3hmbB1 ARG 45 H -0.02 0.42 -0.05 -0.55 8.46 8.26 3hmbB1 ARG 45 HA -0.01 0.08 0.40 -0.75 4.34 4.06 3hmbB1 ARG 45 HB2 0.00 0.08 0.17 -0.04 1.90 2.12 3hmbB1 ARG 45 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.72 3hmbB1 ARG 45 HG2 0.01 0.02 0.01 -0.04 1.67 1.66 3hmbB1 ARG 45 HG3 -0.02 0.06 0.02 -0.04 1.67 1.69 3hmbB1 ARG 45 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 3hmbB1 ARG 45 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 3hmbB1 TYR 46 H 0.08 0.49 -0.15 -0.55 8.29 8.16 3hmbB1 TYR 46 HA -0.07 -0.01 0.38 -0.75 4.56 4.10 3hmbB1 TYR 46 HB2 -0.13 -0.04 0.06 -0.04 3.06 2.90 3hmbB1 TYR 46 HB3 -0.14 0.06 0.14 -0.04 2.98 3.00 3hmbB1 TYR 46 HD2 -0.03 0.03 -0.04 -0.04 7.15 7.07 3hmbB1 TYR 46 HE2 0.13 -0.02 -0.05 -0.04 6.85 6.87 3hmbB1 LEU 47 H -0.16 0.49 -0.27 -0.55 8.37 7.89 3hmbB1 LEU 47 HA -0.53 0.04 0.52 -0.75 4.35 3.63 3hmbB1 LEU 47 HB2 -0.49 0.13 0.13 -0.04 1.64 1.37 3hmbB1 LEU 47 HB3 -0.49 0.01 0.11 -0.04 1.64 1.23 3hmbB1 LEU 47 HG -0.49 0.00 0.02 -0.04 1.64 1.13 3hmbB1 LEU 47 HD13 -1.96 -0.03 -0.05 -0.04 0.93 -1.15 3hmbB1 LEU 47 HD23 -0.82 -0.02 -0.01 -0.04 0.89 -0.00 3hmbB1 LYS 48 H -0.15 0.34 -0.54 -0.55 8.42 7.51 3hmbB1 LYS 48 HA -0.12 0.15 0.80 -0.75 4.32 4.39 3hmbB1 LYS 48 HB2 -0.05 0.07 0.13 -0.04 1.87 1.98 3hmbB1 LYS 48 HB3 -0.04 -0.10 0.19 -0.04 1.79 1.80 3hmbB1 LYS 48 HG2 -0.05 -0.01 -0.04 -0.04 1.46 1.32 3hmbB1 LYS 48 HG3 -0.02 0.15 -0.06 -0.04 1.46 1.49 3hmbB1 LYS 48 HD2 0.00 -0.10 0.07 -0.04 1.69 1.62 3hmbB1 LYS 48 HD3 0.03 0.29 -0.05 -0.04 1.68 1.91 3hmbB1 LYS 48 HE2 0.06 0.02 -0.08 -0.04 2.99 2.94 3hmbB1 LYS 48 HE3 0.02 -0.07 -0.01 -0.04 2.99 2.88 3hmbB1 ASN 49 H -0.22 0.32 -0.34 -0.55 8.53 7.75 3hmbB1 ASN 49 HA -0.08 0.11 0.65 -0.75 4.76 4.69 3hmbB1 ASN 49 HB2 -0.11 0.07 0.16 -0.04 2.88 2.96 3hmbB1 ASN 49 HB3 -0.24 0.04 0.24 -0.04 2.79 2.78 3hmbB1 ASN 49 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.97 3hmbB1 ASN 49 HD22 -0.01 0.04 0.03 -0.04 7.74 7.75 3hmbB1 PRO 50 HA -0.06 0.08 0.39 -0.51 4.44 4.34 3hmbB1 PRO 50 HB2 -0.03 -0.02 0.02 -0.04 2.28 2.21 3hmbB1 PRO 50 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 3hmbB1 PRO 50 HG2 -0.03 0.00 0.10 -0.04 2.03 2.07 3hmbB1 PRO 50 HG3 -0.04 0.09 0.11 -0.04 2.03 2.15 3hmbB1 PRO 50 HD2 -0.04 0.02 0.23 -0.04 3.68 3.85 3hmbB1 PRO 50 HD3 -0.05 0.30 0.35 -0.04 3.65 4.22 3hmbB1 ASP 51 H -0.07 -0.01 -0.43 -0.55 8.40 7.35 3hmbB1 ASP 51 HA -0.03 0.16 0.64 -0.75 4.63 4.65 3hmbB1 ASP 51 HB2 -0.03 -0.03 0.03 -0.04 2.71 2.63 3hmbB1 ASP 51 HB3 -0.01 -0.02 -0.02 -0.04 2.70 2.61 3hmbB1 THR 52 H -0.17 0.24 -0.11 -0.55 8.28 7.69 3hmbB1 THR 52 HA -0.12 -0.11 0.40 -0.75 4.39 3.80 3hmbB1 THR 52 HB -0.33 0.18 0.18 -0.04 4.32 4.32 3hmbB1 THR 52 HG23 -0.38 -0.05 -0.02 -0.04 1.22 0.72 3hmbB1 THR 53 H 0.02 0.02 0.21 -0.55 8.28 7.97 3hmbB1 THR 53 HA 0.03 0.28 0.86 -0.75 4.39 4.81 3hmbB1 THR 53 HB 0.01 -0.04 0.16 -0.04 4.32 4.41 3hmbB1 THR 53 HG23 -0.00 0.07 -0.05 -0.04 1.22 1.20 3hmbB1 THR 54 H 0.05 0.05 -0.02 -0.55 8.28 7.82 3hmbB1 THR 54 HA 0.28 0.23 1.03 -0.75 4.39 5.18 3hmbB1 THR 54 HB 0.45 0.06 0.16 -0.04 4.32 4.94 3hmbB1 THR 54 HG23 0.21 -0.03 -0.08 -0.04 1.22 1.28 3hmbB1 SER 55 H 0.30 0.69 0.34 -0.55 8.46 9.23 3hmbB1 SER 55 HA -0.55 0.03 0.49 -0.75 4.49 3.70 3hmbB1 SER 55 HB2 -0.33 0.01 0.09 -0.04 3.95 3.69 3hmbB1 SER 55 HB3 -0.20 0.24 -0.06 -0.04 3.93 3.87 3hmbB1 TRP 56 H -0.81 0.31 0.14 -0.55 7.97 7.06 3hmbB1 TRP 56 HA -0.30 0.12 0.57 -0.75 4.62 4.25 3hmbB1 TRP 56 HB2 -0.16 -0.01 -0.03 -0.04 3.23 2.99 3hmbB1 TRP 56 HB3 -0.25 0.04 -0.17 -0.04 3.23 2.81 3hmbB1 TRP 56 HD1 0.19 0.11 -0.29 -0.04 7.22 7.19 3hmbB1 TRP 56 HE1 0.24 -0.06 -0.25 -0.04 10.20 10.09 3hmbB1 TRP 56 HE3 -0.01 0.06 -0.42 -0.04 7.59 7.18 3hmbB1 TRP 56 HZ2 0.28 -0.05 -0.11 -0.04 7.44 7.53 3hmbB1 TRP 56 HZ3 0.10 0.01 -0.17 -0.04 7.13 7.04 3hmbB1 TRP 56 HH2 0.29 0.00 -0.10 -0.04 7.19 7.34 3hmbB1 HIS 57 H 0.16 0.21 0.28 -0.55 8.41 8.51 3hmbB1 HIS 57 HA -0.25 0.04 0.78 -0.75 4.63 4.46 3hmbB1 HIS 57 HB2 -0.12 0.07 0.15 -0.04 3.26 3.32 3hmbB1 HIS 57 HB3 -0.57 0.05 0.06 -0.04 3.20 2.70 3hmbB1 HIS 57 HD2 -0.26 0.11 -0.29 -0.04 6.97 6.49 3hmbB1 HIS 57 HE1 0.05 0.14 0.12 -0.04 7.75 8.02 3hmbB1 PHE 58 H 0.49 0.47 0.29 -0.55 8.34 9.04 3hmbB1 PHE 58 HA 0.04 0.41 1.15 -0.75 4.62 5.46 3hmbB1 PHE 58 HB2 0.19 -0.04 0.06 -0.04 3.15 3.32 3hmbB1 PHE 58 HB3 0.16 -0.03 -0.06 -0.04 3.06 3.09 3hmbB1 PHE 58 HD2 0.09 0.01 -0.18 -0.04 7.28 7.16 3hmbB1 PHE 58 HE2 0.05 -0.00 -0.10 -0.04 7.38 7.28 3hmbB1 PHE 58 HZ 0.07 0.01 -0.07 -0.04 7.32 7.29 3hmbB1 THR 59 H 0.34 0.56 0.36 -0.55 8.28 9.00 3hmbB1 THR 59 HA 0.36 0.17 1.02 -0.75 4.39 5.19 3hmbB1 THR 59 HB 0.50 -0.03 0.11 -0.04 4.32 4.85 3hmbB1 THR 59 HG23 0.12 -0.03 -0.17 -0.04 1.22 1.10 3hmbB1 VAL 60 H 0.16 0.76 0.41 -0.55 8.24 9.02 3hmbB1 VAL 60 HA 0.17 0.26 1.27 -0.75 4.13 5.07 3hmbB1 VAL 60 HB 0.10 -0.06 0.12 -0.04 2.12 2.24 3hmbB1 VAL 60 HG13 0.10 0.03 -0.11 -0.04 0.97 0.95 3hmbB1 VAL 60 HG23 0.14 0.02 -0.18 -0.04 0.95 0.89 3hmbB1 ASP 61 H 0.12 0.61 0.40 -0.55 8.40 9.00 3hmbB1 ASP 61 HA 0.09 0.18 0.94 -0.75 4.63 5.08 3hmbB1 ASP 61 HB2 0.09 -0.05 0.23 -0.04 2.71 2.95 3hmbB1 ASP 61 HB3 0.11 -0.08 0.08 -0.04 2.70 2.77 3hmbB1 ASP 62 H 0.07 0.08 0.15 -0.55 8.40 8.15 3hmbB1 ASP 62 HA 0.03 0.19 0.26 -0.75 4.63 4.36 3hmbB1 ASP 62 HB2 0.03 0.09 0.19 -0.04 2.71 2.99 3hmbB1 ASP 62 HB3 0.04 0.12 0.22 -0.04 2.70 3.04 3hmbB1 LYS 63 H 0.07 -0.16 -0.35 -0.55 8.42 7.43 3hmbB1 LYS 63 HA 0.03 0.35 1.10 -0.75 4.32 5.04 3hmbB1 LYS 63 HB2 0.03 0.07 0.11 -0.04 1.87 2.04 3hmbB1 LYS 63 HB3 0.04 0.01 -0.11 -0.04 1.79 1.69 3hmbB1 LYS 63 HG2 0.07 -0.17 -0.00 -0.04 1.46 1.32 3hmbB1 LYS 63 HG3 0.08 0.04 -0.18 -0.04 1.46 1.36 3hmbB1 LYS 63 HD2 0.05 0.07 -0.04 -0.04 1.69 1.74 3hmbB1 LYS 63 HD3 0.05 0.03 -0.02 -0.04 1.68 1.70 3hmbB1 LYS 63 HE2 0.08 -0.09 -0.02 -0.04 2.99 2.92 3hmbB1 LYS 63 HE3 0.11 -0.03 -0.05 -0.04 2.99 2.98 3hmbB1 GLU 64 H 0.08 0.02 0.11 -0.55 8.60 8.27 3hmbB1 GLU 64 HA 0.01 0.17 0.50 -0.75 4.29 4.23 3hmbB1 GLU 64 HB2 0.03 0.07 0.16 -0.04 2.09 2.30 3hmbB1 GLU 64 HB3 0.04 0.22 -0.18 -0.04 1.99 2.03 3hmbB1 GLU 64 HG2 0.17 -0.26 -0.15 -0.04 2.34 2.06 3hmbB1 GLU 64 HG3 0.27 0.05 -0.29 -0.04 2.34 2.33 3hmbB1 ILE 65 H 0.04 0.53 0.31 -0.55 8.25 8.58 3hmbB1 ILE 65 HA 0.21 0.23 1.18 -0.75 4.18 5.04 3hmbB1 ILE 65 HB 0.10 0.11 0.10 -0.04 1.89 2.16 3hmbB1 ILE 65 HG12 0.13 -0.03 -0.10 -0.04 1.49 1.45 3hmbB1 ILE 65 HG13 0.10 -0.15 -0.44 -0.04 1.21 0.67 3hmbB1 ILE 65 HG23 0.15 0.01 -0.15 -0.04 0.93 0.89 3hmbB1 ILE 65 HD13 0.19 0.05 -0.11 -0.04 0.88 0.97 3hmbB1 TYR 66 H 0.33 0.49 0.37 -0.55 8.29 8.93 3hmbB1 TYR 66 HA 0.09 0.36 1.07 -0.75 4.56 5.33 3hmbB1 TYR 66 HB2 0.16 -0.10 0.01 -0.04 3.06 3.10 3hmbB1 TYR 66 HB3 0.02 0.12 -0.12 -0.04 2.98 2.96 3hmbB1 TYR 66 HD2 0.12 -0.01 -0.25 -0.04 7.15 6.97 3hmbB1 TYR 66 HE2 0.08 -0.00 -0.11 -0.04 6.85 6.78 3hmbB1 GLN 67 H 0.08 0.55 0.28 -0.55 8.47 8.83 3hmbB1 GLN 67 HA -0.20 0.38 1.07 -0.75 4.36 4.86 3hmbB1 GLN 67 HB2 0.36 -0.06 -0.04 -0.04 2.15 2.37 3hmbB1 GLN 67 HB3 0.27 -0.11 0.05 -0.04 2.02 2.18 3hmbB1 GLN 67 HG2 -0.19 0.02 -0.09 -0.04 2.40 2.10 3hmbB1 GLN 67 HG3 -0.99 0.08 0.08 -0.04 2.39 1.52 3hmbB1 GLN 67 HE21 0.21 -0.12 0.02 -0.04 6.97 7.04 3hmbB1 GLN 67 HE22 -0.15 0.42 0.09 -0.04 7.69 8.01 3hmbB1 HIS 68 H -0.33 0.55 0.26 -0.55 8.41 8.34 3hmbB1 HIS 68 HA -0.00 0.25 0.69 -0.75 4.63 4.81 3hmbB1 HIS 68 HB2 -0.40 0.32 0.10 -0.04 3.26 3.24 3hmbB1 HIS 68 HB3 -0.29 0.02 0.05 -0.04 3.20 2.94 3hmbB1 HIS 68 HD2 -0.42 -0.03 -0.46 -0.04 6.97 6.01 3hmbB1 HIS 68 HE1 0.15 -0.08 -0.27 -0.04 7.75 7.51 3hmbB1 LEU 69 H -0.39 0.18 0.23 -0.55 8.37 7.84 3hmbB1 LEU 69 HA -0.69 0.17 0.83 -0.75 4.35 3.91 3hmbB1 LEU 69 HB2 -0.47 -0.08 -0.15 -0.04 1.64 0.89 3hmbB1 LEU 69 HB3 -0.30 0.19 -0.17 -0.04 1.64 1.32 3hmbB1 LEU 69 HG -0.32 0.03 -0.04 -0.04 1.64 1.28 3hmbB1 LEU 69 HD13 -0.30 0.01 -0.07 -0.04 0.93 0.53 3hmbB1 LEU 69 HD23 -0.45 0.00 -0.26 -0.04 0.89 0.14 3hmbB1 PRO 70 HA -0.12 0.06 0.50 -0.51 4.44 4.36 3hmbB1 PRO 70 HB2 0.03 -0.06 0.04 -0.04 2.28 2.24 3hmbB1 PRO 70 HB3 0.22 0.05 0.09 -0.04 2.02 2.33 3hmbB1 PRO 70 HG2 -0.13 -0.01 0.03 -0.04 2.03 1.88 3hmbB1 PRO 70 HG3 -0.07 0.08 0.03 -0.04 2.03 2.03 3hmbB1 PRO 70 HD2 -0.41 0.16 0.21 -0.04 3.68 3.60 3hmbB1 PRO 70 HD3 -0.81 0.13 0.11 -0.04 3.65 3.04 3hmbB1 LEU 71 H 0.03 0.11 0.15 -0.55 8.37 8.12 3hmbB1 LEU 71 HA -0.18 0.20 0.46 -0.75 4.35 4.08 3hmbB1 LEU 71 HB2 0.09 -0.02 0.07 -0.04 1.64 1.75 3hmbB1 LEU 71 HB3 -0.17 0.07 0.12 -0.04 1.64 1.61 3hmbB1 LEU 71 HG 0.04 -0.06 0.07 -0.04 1.64 1.65 3hmbB1 LEU 71 HD13 0.22 0.01 -0.02 -0.04 0.93 1.10 3hmbB1 LEU 71 HD23 -0.28 0.02 -0.08 -0.04 0.89 0.50 3hmbB1 ASN 72 H 0.00 -0.05 -0.37 -0.55 8.53 7.57 3hmbB1 ASN 72 HA 0.01 0.40 0.81 -0.75 4.76 5.23 3hmbB1 ASN 72 HB2 0.02 0.02 0.18 -0.04 2.88 3.06 3hmbB1 ASN 72 HB3 0.04 -0.04 0.04 -0.04 2.79 2.79 3hmbB1 ASN 72 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.92 3hmbB1 ASN 72 HD22 0.02 0.00 -0.01 -0.04 7.74 7.71 3hmbB1 GLU 73 H -0.02 0.29 -0.28 -0.55 8.60 8.04 3hmbB1 GLU 73 HA -0.02 0.38 0.87 -0.75 4.29 4.77 3hmbB1 GLU 73 HB2 -0.10 -0.02 0.01 -0.04 2.09 1.94 3hmbB1 GLU 73 HB3 -0.13 0.06 -0.02 -0.04 1.99 1.87 3hmbB1 GLU 73 HG2 -0.08 -0.00 -0.24 -0.04 2.34 1.97 3hmbB1 GLU 73 HG3 -0.04 -0.05 -0.27 -0.04 2.34 1.93 3hmbB1 ASN 74 H -0.09 0.16 0.13 -0.55 8.53 8.18 3hmbB1 ASN 74 HA 0.06 0.19 0.72 -0.75 4.76 4.98 3hmbB1 ASN 74 HB2 -0.12 0.42 0.30 -0.04 2.88 3.44 3hmbB1 ASN 74 HB3 -0.05 0.06 0.00 -0.04 2.79 2.76 3hmbB1 ASN 74 HD21 -1.19 -0.11 -0.15 -0.04 7.03 5.53 3hmbB1 ASN 74 HD22 -0.48 0.18 -0.13 -0.04 7.74 7.27 3hmbB1 GLY 75 H -0.11 0.41 0.29 -0.55 8.43 8.48 3hmbB1 GLY 75 HA2 -0.49 0.20 0.71 -0.51 4.01 3.92 3hmbB1 GLY 75 HA3 -0.18 0.01 0.17 -0.51 4.01 3.50 3hmbB1 TRP 76 H 0.04 0.27 0.20 -0.55 7.97 7.93 3hmbB1 TRP 76 HA -0.06 0.05 0.97 -0.75 4.62 4.83 3hmbB1 TRP 76 HB2 0.03 0.01 0.32 -0.04 3.23 3.55 3hmbB1 TRP 76 HB3 0.02 -0.05 0.13 -0.04 3.23 3.28 3hmbB1 TRP 76 HD1 -0.02 0.13 -0.02 -0.04 7.22 7.26 3hmbB1 TRP 76 HE1 -0.02 0.08 -0.05 -0.04 10.20 10.17 3hmbB1 TRP 76 HE3 -0.05 -0.13 0.14 -0.04 7.59 7.51 3hmbB1 TRP 76 HZ2 0.13 0.02 -0.05 -0.04 7.44 7.50 3hmbB1 TRP 76 HZ3 -0.02 0.12 0.02 -0.04 7.13 7.20 3hmbB1 TRP 76 HH2 0.15 -0.02 -0.07 -0.04 7.19 7.21 3hmbB1 HIS 77 H -0.14 -0.17 0.17 -0.55 8.41 7.73 3hmbB1 HIS 77 HA 0.13 0.11 0.55 -0.75 4.63 4.66 3hmbB1 HIS 77 HB2 -0.22 -0.07 -0.06 -0.04 3.26 2.87 3hmbB1 HIS 77 HB3 0.27 0.25 -0.27 -0.04 3.20 3.40 3hmbB1 HIS 77 HD2 0.10 0.14 -0.20 -0.04 6.97 6.96 3hmbB1 HIS 77 HE1 0.19 0.06 -0.23 -0.04 7.75 7.73 3hmbB1 ALA 78 H -0.43 -0.01 0.07 -0.55 8.40 7.48 3hmbB1 ALA 78 HA 0.08 0.20 0.50 -0.75 4.34 4.37 3hmbB1 ALA 78 HB3 -0.24 0.04 -0.19 -0.04 1.41 0.98 3hmbB1 GLY 79 H 0.06 -0.01 -0.11 -0.55 8.43 7.82 3hmbB1 GLY 79 HA2 0.06 0.02 0.25 -0.51 4.01 3.83 3hmbB1 GLY 79 HA3 0.18 0.16 0.39 -0.51 4.01 4.24 3hmbB1 ASP 80 H 0.00 0.01 -0.11 -0.55 8.40 7.76 3hmbB1 ASP 80 HA 0.02 0.31 0.65 -0.75 4.63 4.85 3hmbB1 ASP 80 HB2 0.01 0.05 0.13 -0.04 2.71 2.86 3hmbB1 ASP 80 HB3 0.11 0.23 -0.33 -0.04 2.70 2.67 3hmbB1 GLY 81 H -0.04 0.09 -0.02 -0.55 8.43 7.91 3hmbB1 GLY 81 HA2 -0.13 0.09 0.34 -0.51 4.01 3.81 3hmbB1 GLY 81 HA3 -0.06 0.07 0.39 -0.51 4.01 3.91 3hmbB1 ASN 82 H -0.02 0.18 0.24 -0.55 8.53 8.38 3hmbB1 ASN 82 HA 0.08 0.20 0.86 -0.75 4.76 5.15 3hmbB1 ASN 82 HB2 -0.02 -0.02 0.10 -0.04 2.88 2.89 3hmbB1 ASN 82 HB3 -0.04 0.04 0.20 -0.04 2.79 2.95 3hmbB1 ASN 82 HD21 0.02 0.03 -0.04 -0.04 7.03 6.99 3hmbB1 ASN 82 HD22 -0.03 -0.01 -0.01 -0.04 7.74 7.65 3hmbB1 GLY 83 H -0.06 0.45 -0.13 -0.55 8.43 8.14 3hmbB1 GLY 83 HA2 -0.07 0.15 0.51 -0.51 4.01 4.09 3hmbB1 GLY 83 HA3 -0.11 0.05 0.36 -0.51 4.01 3.80 3hmbB1 SER 84 H -0.23 0.19 0.10 -0.55 8.46 7.98 3hmbB1 SER 84 HA -0.20 0.14 0.30 -0.75 4.49 3.98 3hmbB1 SER 84 HB2 -0.45 -0.02 0.07 -0.04 3.95 3.51 3hmbB1 SER 84 HB3 -0.38 0.09 -0.10 -0.04 3.93 3.51 3hmbB1 GLY 85 H -1.58 0.09 -0.24 -0.55 8.43 6.16 3hmbB1 GLY 85 HA2 -1.53 0.12 0.19 -0.51 4.01 2.27 3hmbB1 GLY 85 HA3 -1.73 -0.00 0.14 -0.51 4.01 1.90 3hmbB1 ASN 86 H -0.34 0.09 -0.36 -0.55 8.53 7.37 3hmbB1 ASN 86 HA -0.28 0.08 0.71 -0.75 4.76 4.52 3hmbB1 ASN 86 HB2 0.06 0.07 -0.02 -0.04 2.88 2.95 3hmbB1 ASN 86 HB3 0.26 0.19 0.06 -0.04 2.79 3.26 3hmbB1 ASN 86 HD21 0.07 -0.25 0.11 -0.04 7.03 6.92 3hmbB1 ASN 86 HD22 0.06 0.19 -0.06 -0.04 7.74 7.89 3hmbB1 ARG 87 H -0.14 0.35 -0.17 -0.55 8.46 7.94 3hmbB1 ARG 87 HA -0.06 0.17 0.82 -0.75 4.34 4.53 3hmbB1 ARG 87 HB2 -0.07 0.13 -0.09 -0.04 1.90 1.83 3hmbB1 ARG 87 HB3 -0.06 0.00 0.05 -0.04 1.80 1.75 3hmbB1 ARG 87 HG2 0.03 -0.12 -0.06 -0.04 1.67 1.48 3hmbB1 ARG 87 HG3 -0.06 0.04 0.04 -0.04 1.67 1.65 3hmbB1 ARG 87 HD2 -0.06 0.07 -0.14 -0.04 3.22 3.05 3hmbB1 ARG 87 HD3 0.08 -0.04 -0.06 -0.04 3.22 3.16 3hmbB1 ALA 88 H -0.12 0.57 -0.14 -0.55 8.40 8.16 3hmbB1 ALA 88 HA 0.02 0.18 0.68 -0.75 4.34 4.47 3hmbB1 ALA 88 HB3 0.07 -0.02 0.05 -0.04 1.41 1.47 3hmbB1 SER 89 H 0.04 0.30 -0.15 -0.55 8.46 8.11 3hmbB1 SER 89 HA 0.17 0.14 0.74 -0.75 4.49 4.78 3hmbB1 SER 89 HB2 0.35 -0.10 -0.24 -0.04 3.95 3.92 3hmbB1 SER 89 HB3 -0.01 0.01 -0.37 -0.04 3.93 3.53 3hmbB1 ILE 90 H 0.12 0.46 0.25 -0.55 8.25 8.53 3hmbB1 ILE 90 HA -0.24 0.19 0.91 -0.75 4.18 4.29 3hmbB1 ILE 90 HB 0.04 -0.03 0.16 -0.04 1.89 2.03 3hmbB1 ILE 90 HG12 -0.42 0.10 -0.05 -0.04 1.49 1.07 3hmbB1 ILE 90 HG13 -0.14 0.01 -0.05 -0.04 1.21 0.98 3hmbB1 ILE 90 HG23 -0.02 -0.00 -0.12 -0.04 0.93 0.74 3hmbB1 ILE 90 HD13 -0.30 0.01 -0.05 -0.04 0.88 0.50 3hmbB1 GLY 91 H 0.73 0.15 0.18 -0.55 8.43 8.94 3hmbB1 GLY 91 HA2 0.10 0.24 0.77 -0.51 4.01 4.60 3hmbB1 GLY 91 HA3 -0.36 -0.03 0.32 -0.51 4.01 3.42 3hmbB1 ILE 92 H 0.21 0.70 0.32 -0.55 8.25 8.93 3hmbB1 ILE 92 HA 0.35 0.21 1.00 -0.75 4.18 4.98 3hmbB1 ILE 92 HB 0.19 0.06 0.11 -0.04 1.89 2.21 3hmbB1 ILE 92 HG12 0.40 -0.01 -0.14 -0.04 1.49 1.69 3hmbB1 ILE 92 HG13 0.28 -0.01 -0.46 -0.04 1.21 0.99 3hmbB1 ILE 92 HG23 0.18 -0.02 -0.23 -0.04 0.93 0.82 3hmbB1 ILE 92 HD13 0.12 0.01 -0.16 -0.04 0.88 0.81 3hmbB1 GLU 93 H 0.18 0.82 0.39 -0.55 8.60 9.44 3hmbB1 GLU 93 HA -0.07 0.06 0.78 -0.75 4.29 4.31 3hmbB1 GLU 93 HB2 -0.22 0.12 0.11 -0.04 2.09 2.06 3hmbB1 GLU 93 HB3 -0.28 -0.09 -0.14 -0.04 1.99 1.44 3hmbB1 GLU 93 HG2 -1.12 0.02 -0.27 -0.04 2.34 0.92 3hmbB1 GLU 93 HG3 -2.63 0.06 -0.15 -0.04 2.34 -0.42 3hmbB1 ILE 94 H 0.01 0.21 0.05 -0.55 8.25 7.98 3hmbB1 ILE 94 HA 0.07 0.22 1.08 -0.75 4.18 4.80 3hmbB1 ILE 94 HB 0.16 -0.08 0.20 -0.04 1.89 2.13 3hmbB1 ILE 94 HG12 0.08 0.05 -0.16 -0.04 1.49 1.42 3hmbB1 ILE 94 HG13 0.08 0.04 -0.18 -0.04 1.21 1.10 3hmbB1 ILE 94 HG23 0.00 0.05 -0.13 -0.04 0.93 0.82 3hmbB1 ILE 94 HD13 0.00 -0.00 -0.07 -0.04 0.88 0.77 3hmbB1 CYS 95 H 0.07 0.72 0.33 -0.55 8.50 9.08 3hmbB1 CYS 95 HA 0.01 0.01 0.53 -0.75 4.58 4.38 3hmbB1 CYS 95 HB2 0.09 -0.09 0.16 -0.04 2.97 3.10 3hmbB1 CYS 95 HB3 0.09 0.02 0.16 -0.04 2.97 3.19 3hmbB1 GLU 96 H 0.08 0.26 0.12 -0.55 8.60 8.51 3hmbB1 GLU 96 HA 0.15 0.19 0.68 -0.75 4.29 4.55 3hmbB1 GLU 96 HB2 -0.00 -0.03 -0.31 -0.04 2.09 1.71 3hmbB1 GLU 96 HB3 -0.07 0.05 0.02 -0.04 1.99 1.94 3hmbB1 GLU 96 HG2 -0.18 0.13 -0.16 -0.04 2.34 2.09 3hmbB1 GLU 96 HG3 0.03 -0.05 -0.29 -0.04 2.34 1.99 3hmbB1 ASN 97 H 0.09 0.02 -0.10 -0.55 8.53 8.00 3hmbB1 ASN 97 HA 0.05 0.18 0.18 -0.75 4.76 4.42 3hmbB1 ASN 97 HB2 0.06 -0.22 -0.11 -0.04 2.88 2.57 3hmbB1 ASN 97 HB3 0.08 0.09 -0.15 -0.04 2.79 2.76 3hmbB1 ASN 97 HD21 0.08 -0.05 -0.14 -0.04 7.03 6.88 3hmbB1 ASN 97 HD22 0.06 -0.01 -0.28 -0.04 7.74 7.47 3hmbB1 ALA 98 H 0.03 0.38 -0.10 -0.55 8.40 8.16 3hmbB1 ALA 98 HA 0.03 0.11 0.39 -0.75 4.34 4.11 3hmbB1 ALA 98 HB3 0.02 0.02 0.15 -0.04 1.41 1.56 3hmbB1 ASP 99 H 0.04 -0.09 -0.27 -0.55 8.40 7.53 3hmbB1 ASP 99 HA 0.03 0.19 0.50 -0.75 4.63 4.60 3hmbB1 ASP 99 HB2 0.03 0.08 0.18 -0.04 2.71 2.95 3hmbB1 ASP 99 HB3 0.03 0.00 0.10 -0.04 2.70 2.79 3hmbB1 GLY 100 H 0.05 0.52 -0.78 -0.55 8.43 7.67 3hmbB1 GLY 100 HA2 0.05 0.17 0.88 -0.51 4.01 4.61 3hmbB1 GLY 100 HA3 0.07 -0.13 0.18 -0.51 4.01 3.63 3hmbB1 ASP 101 H 0.06 0.08 0.09 -0.55 8.40 8.09 3hmbB1 ASP 101 HA 0.08 0.25 0.90 -0.75 4.63 5.11 3hmbB1 ASP 101 HB2 0.04 0.13 0.04 -0.04 2.71 2.88 3hmbB1 ASP 101 HB3 0.03 -0.03 0.25 -0.04 2.70 2.91 3hmbB1 PHE 102 H 0.22 0.33 0.06 -0.55 8.34 8.40 3hmbB1 PHE 102 HA 0.04 0.10 0.32 -0.75 4.62 4.32 3hmbB1 PHE 102 HB2 0.02 0.07 0.07 -0.04 3.15 3.28 3hmbB1 PHE 102 HB3 0.02 0.01 0.09 -0.04 3.06 3.14 3hmbB1 PHE 102 HD2 0.03 0.12 -0.03 -0.04 7.28 7.35 3hmbB1 PHE 102 HE2 0.01 0.06 -0.12 -0.04 7.38 7.29 3hmbB1 PHE 102 HZ -0.01 -0.04 -0.14 -0.04 7.32 7.09 3hmbB1 ALA 103 H 0.11 0.12 -0.11 -0.55 8.40 7.97 3hmbB1 ALA 103 HA -0.07 0.12 0.38 -0.75 4.34 4.00 3hmbB1 ALA 103 HB3 0.03 0.03 0.05 -0.04 1.41 1.47 3hmbB1 LYS 104 H -0.01 0.06 -0.25 -0.55 8.42 7.66 3hmbB1 LYS 104 HA -0.04 0.09 0.41 -0.75 4.32 4.03 3hmbB1 LYS 104 HB2 -0.01 -0.06 0.14 -0.04 1.87 1.90 3hmbB1 LYS 104 HB3 0.00 0.00 0.16 -0.04 1.79 1.92 3hmbB1 LYS 104 HG2 0.00 0.29 0.15 -0.04 1.46 1.86 3hmbB1 LYS 104 HG3 -0.03 -0.03 0.12 -0.04 1.46 1.49 3hmbB1 LYS 104 HD2 -0.03 0.05 0.06 -0.04 1.69 1.73 3hmbB1 LYS 104 HD3 -0.04 -0.03 0.05 -0.04 1.68 1.62 3hmbB1 LYS 104 HE2 0.00 -0.10 0.07 -0.04 2.99 2.92 3hmbB1 LYS 104 HE3 0.00 0.04 0.06 -0.04 2.99 3.05 3hmbB1 ALA 105 H -0.06 0.40 -0.21 -0.55 8.40 7.98 3hmbB1 ALA 105 HA 0.01 0.18 0.15 -0.75 4.34 3.93 3hmbB1 ALA 105 HB3 -0.06 -0.02 -0.09 -0.04 1.41 1.21 3hmbB1 THR 106 H -0.32 0.64 -0.15 -0.55 8.28 7.90 3hmbB1 THR 106 HA -0.10 -0.02 0.32 -0.75 4.39 3.84 3hmbB1 THR 106 HB -0.14 0.19 0.14 -0.04 4.32 4.47 3hmbB1 THR 106 HG23 0.17 -0.01 -0.12 -0.04 1.22 1.22 3hmbB1 ALA 107 H -0.04 0.41 -0.21 -0.55 8.40 8.01 3hmbB1 ALA 107 HA 0.01 0.11 0.48 -0.75 4.34 4.19 3hmbB1 ALA 107 HB3 -0.04 0.03 0.09 -0.04 1.41 1.44 3hmbB1 ASN 108 H 0.05 0.58 -0.09 -0.55 8.53 8.53 3hmbB1 ASN 108 HA 0.22 0.00 0.31 -0.75 4.76 4.54 3hmbB1 ASN 108 HB2 0.08 0.11 0.11 -0.04 2.88 3.14 3hmbB1 ASN 108 HB3 0.11 -0.10 -0.03 -0.04 2.79 2.73 3hmbB1 ASN 108 HD21 0.04 0.09 -0.23 -0.04 7.03 6.88 3hmbB1 ASN 108 HD22 0.05 0.30 0.04 -0.04 7.74 8.09 3hmbB1 ALA 109 H 0.09 0.46 -0.45 -0.55 8.40 7.95 3hmbB1 ALA 109 HA 0.12 -0.02 0.43 -0.75 4.34 4.12 3hmbB1 ALA 109 HB3 0.15 0.02 0.01 -0.04 1.41 1.55 3hmbB1 GLN 110 H 0.09 0.50 -0.11 -0.55 8.47 8.40 3hmbB1 GLN 110 HA -0.10 -0.03 0.39 -0.75 4.36 3.87 3hmbB1 GLN 110 HB2 -0.01 0.07 0.19 -0.04 2.15 2.35 3hmbB1 GLN 110 HB3 -0.15 0.08 0.07 -0.04 2.02 1.99 3hmbB1 GLN 110 HG2 -0.65 -0.03 -0.07 -0.04 2.40 1.61 3hmbB1 GLN 110 HG3 -0.02 0.13 0.09 -0.04 2.39 2.54 3hmbB1 GLN 110 HE21 -0.18 -0.12 -0.01 -0.04 6.97 6.61 3hmbB1 GLN 110 HE22 -0.62 0.37 -0.06 -0.04 7.69 7.34 3hmbB1 TRP 111 H 0.26 0.47 -0.27 -0.55 7.97 7.89 3hmbB1 TRP 111 HA -0.03 0.11 0.40 -0.75 4.62 4.34 3hmbB1 TRP 111 HB2 0.06 0.01 -0.00 -0.04 3.23 3.26 3hmbB1 TRP 111 HB3 -0.02 0.10 0.12 -0.04 3.23 3.39 3hmbB1 TRP 111 HD1 -0.04 0.08 -0.04 -0.04 7.22 7.18 3hmbB1 TRP 111 HE1 -0.08 0.10 0.05 -0.04 10.20 10.23 3hmbB1 TRP 111 HE3 -0.10 0.09 0.00 -0.04 7.59 7.54 3hmbB1 TRP 111 HZ2 -0.08 0.04 0.01 -0.04 7.44 7.37 3hmbB1 TRP 111 HZ3 -0.13 0.02 -0.03 -0.04 7.13 6.95 3hmbB1 TRP 111 HH2 -0.08 0.03 0.02 -0.04 7.19 7.11 3hmbB1 LEU 112 H 0.24 0.46 -0.10 -0.55 8.37 8.41 3hmbB1 LEU 112 HA -0.81 -0.02 0.33 -0.75 4.35 3.10 3hmbB1 LEU 112 HB2 0.05 0.01 0.10 -0.04 1.64 1.76 3hmbB1 LEU 112 HB3 -0.03 0.14 0.13 -0.04 1.64 1.84 3hmbB1 LEU 112 HG -0.30 0.01 -0.26 -0.04 1.64 1.04 3hmbB1 LEU 112 HD13 -0.73 -0.01 -0.03 -0.04 0.93 0.12 3hmbB1 LEU 112 HD23 -0.37 -0.02 -0.11 -0.04 0.89 0.35 3hmbB1 ILE 113 H -0.08 0.63 -0.22 -0.55 8.25 8.03 3hmbB1 ILE 113 HA -0.07 -0.03 0.35 -0.75 4.18 3.68 3hmbB1 ILE 113 HB -0.09 0.13 0.10 -0.04 1.89 2.00 3hmbB1 ILE 113 HG12 0.08 -0.08 -0.06 -0.04 1.49 1.39 3hmbB1 ILE 113 HG13 0.05 0.28 0.03 -0.04 1.21 1.52 3hmbB1 ILE 113 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.69 3hmbB1 ILE 113 HD13 0.19 -0.03 -0.14 -0.04 0.88 0.86 3hmbB1 LYS 114 H -0.20 0.62 -0.16 -0.55 8.42 8.13 3hmbB1 LYS 114 HA -0.13 -0.03 0.43 -0.75 4.32 3.83 3hmbB1 LYS 114 HB2 -0.13 0.13 0.17 -0.04 1.87 2.00 3hmbB1 LYS 114 HB3 -0.22 0.14 0.25 -0.04 1.79 1.91 3hmbB1 LYS 114 HG2 -0.15 -0.09 -0.24 -0.04 1.46 0.94 3hmbB1 LYS 114 HG3 -0.10 -0.07 0.02 -0.04 1.46 1.27 3hmbB1 LYS 114 HD2 -0.05 0.17 0.09 -0.04 1.69 1.87 3hmbB1 LYS 114 HD3 -0.05 -0.04 0.03 -0.04 1.68 1.58 3hmbB1 LYS 114 HE2 0.01 -0.04 0.01 -0.04 2.99 2.92 3hmbB1 LYS 114 HE3 -0.04 -0.09 -0.03 -0.04 2.99 2.79 3hmbB1 THR 115 H -0.53 0.57 -0.10 -0.55 8.28 7.67 3hmbB1 THR 115 HA -0.31 0.03 0.42 -0.75 4.39 3.78 3hmbB1 THR 115 HB -0.70 0.09 0.11 -0.04 4.32 3.77 3hmbB1 THR 115 HG23 -0.33 -0.03 -0.05 -0.04 1.22 0.77 3hmbB1 LEU 116 H -0.22 0.63 -0.12 -0.55 8.37 8.11 3hmbB1 LEU 116 HA 0.05 0.00 0.47 -0.75 4.35 4.12 3hmbB1 LEU 116 HB2 -0.05 0.13 0.11 -0.04 1.64 1.79 3hmbB1 LEU 116 HB3 0.04 0.00 -0.11 -0.04 1.64 1.54 3hmbB1 LEU 116 HG 0.11 -0.01 -0.04 -0.04 1.64 1.66 3hmbB1 LEU 116 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.80 3hmbB1 LEU 116 HD23 0.08 -0.00 -0.13 -0.04 0.89 0.79 3hmbB1 MET 117 H -0.07 0.61 -0.16 -0.55 8.47 8.30 3hmbB1 MET 117 HA 0.00 -0.01 0.31 -0.75 4.52 4.07 3hmbB1 MET 117 HB2 -0.07 0.09 0.13 -0.04 2.15 2.27 3hmbB1 MET 117 HB3 -0.04 -0.00 -0.02 -0.04 2.03 1.93 3hmbB1 MET 117 HG2 -0.02 0.13 -0.09 -0.04 2.63 2.61 3hmbB1 MET 117 HG3 -0.03 0.09 0.03 -0.04 2.56 2.61 3hmbB1 MET 117 HE3 -0.05 -0.02 -0.16 -0.04 2.10 1.83 3hmbB1 ALA 118 H -0.08 0.38 -0.40 -0.55 8.40 7.75 3hmbB1 ALA 118 HA -0.05 0.04 0.54 -0.75 4.34 4.11 3hmbB1 ALA 118 HB3 -0.07 0.02 0.09 -0.04 1.41 1.40 3hmbB1 GLU 119 H -0.07 0.53 0.02 -0.55 8.60 8.53 3hmbB1 GLU 119 HA -0.12 0.02 0.45 -0.75 4.29 3.88 3hmbB1 GLU 119 HB2 -0.06 0.12 0.19 -0.04 2.09 2.30 3hmbB1 GLU 119 HB3 -0.28 -0.04 -0.01 -0.04 1.99 1.61 3hmbB1 GLU 119 HG2 -0.10 -0.05 0.05 -0.04 2.34 2.20 3hmbB1 GLU 119 HG3 -0.09 -0.02 0.04 -0.04 2.34 2.23 3hmbB1 HIS 120 H 0.05 0.63 -0.26 -0.55 8.41 8.29 3hmbB1 HIS 120 HA -0.01 0.16 0.87 -0.75 4.63 4.90 3hmbB1 HIS 120 HB2 -0.01 0.07 -0.09 -0.04 3.26 3.19 3hmbB1 HIS 120 HB3 -0.01 0.07 0.04 -0.04 3.20 3.26 3hmbB1 HIS 120 HD2 -0.01 -0.02 -0.04 -0.04 6.97 6.87 3hmbB1 HIS 120 HE1 0.00 -0.05 -0.06 -0.04 7.75 7.59 3hmbB1 ASN 121 H -0.01 0.22 -0.46 -0.55 8.53 7.73 3hmbB1 ASN 121 HA -0.01 0.04 0.35 -0.75 4.76 4.38 3hmbB1 ASN 121 HB2 -0.01 -0.02 -0.36 -0.04 2.88 2.44 3hmbB1 ASN 121 HB3 -0.00 0.06 0.22 -0.04 2.79 3.02 3hmbB1 ASN 121 HD21 -0.02 -0.08 0.00 -0.04 7.03 6.89 3hmbB1 ASN 121 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.67 3hmbB1 ILE 122 H 0.01 0.56 0.08 -0.55 8.25 8.34 3hmbB1 ILE 122 HA -0.03 0.14 0.87 -0.75 4.18 4.41 3hmbB1 ILE 122 HB 0.02 -0.11 -0.10 -0.04 1.89 1.67 3hmbB1 ILE 122 HG12 0.01 0.14 -0.36 -0.04 1.49 1.24 3hmbB1 ILE 122 HG13 0.07 -0.00 -0.74 -0.04 1.21 0.49 3hmbB1 ILE 122 HG23 -0.00 0.06 -0.33 -0.04 0.93 0.62 3hmbB1 ILE 122 HD13 0.03 -0.02 -0.41 -0.04 0.88 0.43 3hmbB1 SER 123 H -0.04 0.15 0.09 -0.55 8.46 8.11 3hmbB1 SER 123 HA -0.03 0.11 0.36 -0.75 4.49 4.18 3hmbB1 SER 123 HB2 -0.02 -0.08 0.15 -0.04 3.95 3.96 3hmbB1 SER 123 HB3 -0.03 0.11 0.12 -0.04 3.93 4.10 3hmbB1 LEU 124 H -0.03 0.13 0.16 -0.55 8.37 8.09 3hmbB1 LEU 124 HA -0.03 0.18 0.41 -0.75 4.35 4.16 3hmbB1 LEU 124 HB2 -0.05 0.04 0.11 -0.04 1.64 1.69 3hmbB1 LEU 124 HB3 -0.04 -0.06 0.10 -0.04 1.64 1.60 3hmbB1 LEU 124 HG -0.05 -0.00 -0.16 -0.04 1.64 1.39 3hmbB1 LEU 124 HD13 -0.11 0.01 0.08 -0.04 0.93 0.87 3hmbB1 LEU 124 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.73 3hmbB1 ALA 125 H -0.01 0.01 -0.19 -0.55 8.40 7.66 3hmbB1 ALA 125 HA 0.01 0.11 0.40 -0.75 4.34 4.11 3hmbB1 ALA 125 HB3 -0.00 0.00 0.04 -0.04 1.41 1.40 3hmbB1 ASN 126 H -0.01 0.16 -0.50 -0.55 8.53 7.64 3hmbB1 ASN 126 HA 0.10 0.11 0.53 -0.75 4.76 4.74 3hmbB1 ASN 126 HB2 -0.07 0.04 0.06 -0.04 2.88 2.87 3hmbB1 ASN 126 HB3 -0.13 0.03 0.34 -0.04 2.79 2.98 3hmbB1 ASN 126 HD21 -0.37 -0.12 0.07 -0.04 7.03 6.57 3hmbB1 ASN 126 HD22 -0.43 0.59 0.26 -0.04 7.74 8.12 3hmbB1 VAL 127 H 0.08 0.38 -0.69 -0.55 8.24 7.46 3hmbB1 VAL 127 HA 0.19 0.09 0.85 -0.75 4.13 4.51 3hmbB1 VAL 127 HB 0.07 0.11 0.20 -0.04 2.12 2.45 3hmbB1 VAL 127 HG13 0.18 -0.03 -0.11 -0.04 0.97 0.96 3hmbB1 VAL 127 HG23 0.04 0.01 -0.07 -0.04 0.95 0.88 3hmbB1 VAL 128 H 0.24 0.55 0.25 -0.55 8.24 8.73 3hmbB1 VAL 128 HA 0.22 0.22 1.02 -0.75 4.13 4.83 3hmbB1 VAL 128 HB -0.45 -0.04 0.14 -0.04 2.12 1.73 3hmbB1 VAL 128 HG13 -0.44 0.01 -0.22 -0.04 0.97 0.28 3hmbB1 VAL 128 HG23 -0.10 0.00 -0.14 -0.04 0.95 0.67 3hmbB1 PRO 129 HA -0.19 0.14 0.83 -0.51 4.44 4.70 3hmbB1 PRO 129 HB2 -0.56 0.12 0.29 -0.04 2.28 2.09 3hmbB1 PRO 129 HB3 -1.81 0.03 0.15 -0.04 2.02 0.35 3hmbB1 PRO 129 HG2 -0.43 -0.26 0.02 -0.04 2.03 1.33 3hmbB1 PRO 129 HG3 -0.93 0.09 0.07 -0.04 2.03 1.21 3hmbB1 PRO 129 HD2 -0.39 0.12 0.26 -0.04 3.68 3.62 3hmbB1 PRO 129 HD3 -0.73 0.22 0.18 -0.04 3.65 3.28 3hmbB1 HIS 130 H -0.07 0.37 0.21 -0.55 8.41 8.37 3hmbB1 HIS 130 HA 0.06 0.03 0.39 -0.75 4.63 4.36 3hmbB1 HIS 130 HB2 -0.15 0.05 0.07 -0.04 3.26 3.19 3hmbB1 HIS 130 HB3 -0.02 0.00 0.12 -0.04 3.20 3.26 3hmbB1 HIS 130 HD2 0.26 -0.10 0.18 -0.04 6.97 7.27 3hmbB1 HIS 130 HE1 0.13 -0.03 -0.08 -0.04 7.75 7.74 3hmbB1 LYS 131 H -0.13 0.47 0.06 -0.55 8.42 8.27 3hmbB1 LYS 131 HA -0.17 -0.15 0.31 -0.75 4.32 3.55 3hmbB1 LYS 131 HB2 -0.18 0.06 0.17 -0.04 1.87 1.88 3hmbB1 LYS 131 HB3 -0.25 -0.04 0.01 -0.04 1.79 1.47 3hmbB1 LYS 131 HG2 -0.15 0.02 -0.25 -0.04 1.46 1.05 3hmbB1 LYS 131 HG3 -0.13 -0.00 -0.18 -0.04 1.46 1.10 3hmbB1 LYS 131 HD2 -0.13 -0.06 -0.11 -0.04 1.69 1.35 3hmbB1 LYS 131 HD3 -0.17 -0.02 -0.07 -0.04 1.68 1.37 3hmbB1 LYS 131 HE2 -0.09 -0.00 -0.06 -0.04 2.99 2.80 3hmbB1 LYS 131 HE3 -0.09 0.11 -0.06 -0.04 2.99 2.91 3hmbB1 TYR 132 H -0.19 0.26 -0.47 -0.55 8.29 7.34 3hmbB1 TYR 132 HA -0.33 0.03 0.38 -0.75 4.56 3.89 3hmbB1 TYR 132 HB2 -0.47 -0.05 0.12 -0.04 3.06 2.61 3hmbB1 TYR 132 HB3 -0.90 0.12 0.06 -0.04 2.98 2.23 3hmbB1 TYR 132 HD2 -1.45 -0.02 -0.05 -0.04 7.15 5.58 3hmbB1 TYR 132 HE2 -0.63 -0.03 -0.03 -0.04 6.85 6.12 3hmbB1 TRP 133 H -0.12 0.46 -0.12 -0.55 7.97 7.65 3hmbB1 TRP 133 HA -0.22 0.09 0.66 -0.75 4.62 4.40 3hmbB1 TRP 133 HB2 0.14 0.17 0.16 -0.04 3.23 3.65 3hmbB1 TRP 133 HB3 0.01 -0.14 -0.12 -0.04 3.23 2.93 3hmbB1 TRP 133 HD1 0.12 0.03 -0.01 -0.04 7.22 7.32 3hmbB1 TRP 133 HE1 0.11 0.04 -0.18 -0.04 10.20 10.12 3hmbB1 TRP 133 HE3 -0.19 0.08 -0.01 -0.04 7.59 7.43 3hmbB1 TRP 133 HZ2 -0.51 0.08 -0.19 -0.04 7.44 6.79 3hmbB1 TRP 133 HZ3 -0.19 0.02 -0.02 -0.04 7.13 6.90 3hmbB1 TRP 133 HH2 -1.07 0.07 -0.11 -0.04 7.19 6.05 3hmbB1 SER 134 H 0.15 0.17 0.10 -0.55 8.46 8.33 3hmbB1 SER 134 HA 0.05 0.27 1.01 -0.75 4.49 5.07 3hmbB1 SER 134 HB2 0.03 -0.00 0.17 -0.04 3.95 4.11 3hmbB1 SER 134 HB3 0.18 0.25 0.17 -0.04 3.93 4.48 3hmbB1 GLY 135 H -0.10 0.18 0.09 -0.55 8.43 8.04 3hmbB1 GLY 135 HA2 -0.10 0.11 0.33 -0.51 4.01 3.84 3hmbB1 GLY 135 HA3 -0.08 0.18 0.83 -0.51 4.01 4.44 3hmbB1 LYS 136 H -0.21 0.03 -0.18 -0.55 8.42 7.50 3hmbB1 LYS 136 HA -0.11 0.09 0.39 -0.75 4.32 3.94 3hmbB1 LYS 136 HB2 -0.19 0.08 -0.01 -0.04 1.87 1.71 3hmbB1 LYS 136 HB3 -0.56 -0.04 -0.03 -0.04 1.79 1.12 3hmbB1 LYS 136 HG2 -0.11 -0.07 -0.50 -0.04 1.46 0.73 3hmbB1 LYS 136 HG3 -0.08 -0.01 -0.03 -0.04 1.46 1.30 3hmbB1 LYS 136 HD2 -0.02 0.04 -0.06 -0.04 1.69 1.61 3hmbB1 LYS 136 HD3 -0.05 0.00 -0.10 -0.04 1.68 1.49 3hmbB1 LYS 136 HE2 0.06 -0.05 -0.12 -0.04 2.99 2.84 3hmbB1 LYS 136 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 3hmbB1 GLU 137 H -0.08 0.16 0.11 -0.55 8.60 8.24 3hmbB1 GLU 137 HA -0.09 0.13 0.52 -0.75 4.29 4.09 3hmbB1 GLU 137 HB2 -0.05 -0.01 0.22 -0.04 2.09 2.21 3hmbB1 GLU 137 HB3 -0.05 -0.04 0.13 -0.04 1.99 1.99 3hmbB1 GLU 137 HG2 -0.06 0.06 0.05 -0.04 2.34 2.36 3hmbB1 GLU 137 HG3 -0.04 -0.00 0.04 -0.04 2.34 2.30 3hmbB1 CYS 138 H -0.11 0.58 0.18 -0.55 8.50 8.60 3hmbB1 CYS 138 HA 0.00 -0.14 0.68 -0.75 4.58 4.37 3hmbB1 CYS 138 HB2 0.06 0.08 -0.30 -0.04 2.97 2.77 3hmbB1 CYS 138 HB3 0.10 0.01 -0.01 -0.04 2.97 3.03 3hmbB1 PRO 139 HA 0.03 0.00 0.37 -0.51 4.44 4.33 3hmbB1 PRO 139 HB2 0.06 -0.04 -0.13 -0.04 2.28 2.13 3hmbB1 PRO 139 HB3 0.04 0.12 -0.31 -0.04 2.02 1.83 3hmbB1 PRO 139 HG2 0.07 -0.15 0.07 -0.04 2.03 1.98 3hmbB1 PRO 139 HG3 0.16 0.16 -0.04 -0.04 2.03 2.27 3hmbB1 PRO 139 HD2 -0.32 0.14 0.41 -0.04 3.68 3.87 3hmbB1 PRO 139 HD3 -0.09 0.30 0.23 -0.04 3.65 4.04 3hmbB1 ARG 140 H -0.00 0.22 0.19 -0.55 8.46 8.32 3hmbB1 ARG 140 HA -0.02 0.11 0.24 -0.75 4.34 3.92 3hmbB1 ARG 140 HB2 -0.03 0.05 0.07 -0.04 1.90 1.94 3hmbB1 ARG 140 HB3 -0.02 0.23 0.22 -0.04 1.80 2.18 3hmbB1 ARG 140 HG2 -0.04 -0.11 0.15 -0.04 1.67 1.63 3hmbB1 ARG 140 HG3 -0.08 -0.01 0.02 -0.04 1.67 1.56 3hmbB1 ARG 140 HD2 -0.04 0.06 0.04 -0.04 3.22 3.23 3hmbB1 ARG 140 HD3 -0.03 0.07 0.09 -0.04 3.22 3.31 3hmbB1 LYS 141 H -0.05 0.05 -0.14 -0.55 8.42 7.72 3hmbB1 LYS 141 HA -0.04 0.16 0.42 -0.75 4.32 4.10 3hmbB1 LYS 141 HB2 -0.25 -0.02 -0.02 -0.04 1.87 1.54 3hmbB1 LYS 141 HB3 -0.25 0.05 0.08 -0.04 1.79 1.63 3hmbB1 LYS 141 HG2 -0.19 0.07 -0.02 -0.04 1.46 1.28 3hmbB1 LYS 141 HG3 -0.22 -0.08 0.01 -0.04 1.46 1.12 3hmbB1 LYS 141 HD2 -0.37 0.02 -0.02 -0.04 1.69 1.28 3hmbB1 LYS 141 HD3 -1.06 -0.02 -0.03 -0.04 1.68 0.53 3hmbB1 LYS 141 HE2 -0.59 0.01 0.00 -0.04 2.99 2.37 3hmbB1 LYS 141 HE3 -0.25 0.04 0.01 -0.04 2.99 2.75 3hmbB1 LEU 142 H 0.06 0.30 -0.56 -0.55 8.37 7.63 3hmbB1 LEU 142 HA 0.14 0.22 0.91 -0.75 4.35 4.86 3hmbB1 LEU 142 HB2 0.08 -0.04 -0.05 -0.04 1.64 1.58 3hmbB1 LEU 142 HB3 0.19 0.04 -0.16 -0.04 1.64 1.68 3hmbB1 LEU 142 HG -0.16 0.04 -0.07 -0.04 1.64 1.41 3hmbB1 LEU 142 HD13 0.27 0.02 -0.30 -0.04 0.93 0.88 3hmbB1 LEU 142 HD23 -0.65 0.01 -0.10 -0.04 0.89 0.11 3hmbB1 LEU 143 H 0.06 0.50 0.03 -0.55 8.37 8.41 3hmbB1 LEU 143 HA 0.10 0.02 0.25 -0.75 4.35 3.97 3hmbB1 LEU 143 HB2 -0.02 0.06 0.01 -0.04 1.64 1.65 3hmbB1 LEU 143 HB3 -0.05 0.02 -0.06 -0.04 1.64 1.52 3hmbB1 LEU 143 HG -0.10 0.13 -0.25 -0.04 1.64 1.38 3hmbB1 LEU 143 HD13 -0.11 -0.01 -0.22 -0.04 0.93 0.55 3hmbB1 LEU 143 HD23 -0.38 0.01 -0.06 -0.04 0.89 0.42 3hmbB1 ASP 144 H 0.07 0.10 -0.55 -0.55 8.40 7.48 3hmbB1 ASP 144 HA 0.05 0.07 0.38 -0.75 4.63 4.38 3hmbB1 ASP 144 HB2 0.04 0.02 0.01 -0.04 2.71 2.74 3hmbB1 ASP 144 HB3 0.06 -0.02 -0.03 -0.04 2.70 2.68 3hmbB1 LYS 145 H 0.13 0.23 -0.20 -0.55 8.42 8.02 3hmbB1 LYS 145 HA 0.11 0.18 0.91 -0.75 4.32 4.78 3hmbB1 LYS 145 HB2 0.09 -0.08 0.24 -0.04 1.87 2.09 3hmbB1 LYS 145 HB3 0.07 0.03 0.10 -0.04 1.79 1.95 3hmbB1 LYS 145 HG2 0.07 0.02 -0.00 -0.04 1.46 1.51 3hmbB1 LYS 145 HG3 0.08 -0.05 -0.14 -0.04 1.46 1.30 3hmbB1 LYS 145 HD2 0.12 0.06 0.03 -0.04 1.69 1.87 3hmbB1 LYS 145 HD3 0.12 -0.03 0.05 -0.04 1.68 1.78 3hmbB1 LYS 145 HE2 0.08 -0.03 0.01 -0.04 2.99 3.01 3hmbB1 LYS 145 HE3 0.07 -0.04 -0.01 -0.04 2.99 2.97 3hmbB1 TRP 146 H 0.32 0.38 -0.30 -0.55 7.97 7.82 3hmbB1 TRP 146 HA 0.11 0.07 0.33 -0.75 4.62 4.38 3hmbB1 TRP 146 HB2 0.02 0.08 0.04 -0.04 3.23 3.32 3hmbB1 TRP 146 HB3 0.03 0.01 0.05 -0.04 3.23 3.28 3hmbB1 TRP 146 HD1 0.02 -0.00 -0.10 -0.04 7.22 7.09 3hmbB1 TRP 146 HE1 0.00 0.14 0.02 -0.04 10.20 10.32 3hmbB1 TRP 146 HE3 -0.05 -0.03 -0.23 -0.04 7.59 7.24 3hmbB1 TRP 146 HZ2 0.06 0.23 -0.22 -0.04 7.44 7.47 3hmbB1 TRP 146 HZ3 -0.33 -0.07 -0.09 -0.04 7.13 6.60 3hmbB1 TRP 146 HH2 0.07 0.04 -0.23 -0.04 7.19 7.02 3hmbB1 ASP 147 H 0.15 0.13 -0.16 -0.55 8.40 7.96 3hmbB1 ASP 147 HA -0.09 0.14 0.43 -0.75 4.63 4.36 3hmbB1 ASP 147 HB2 0.04 -0.04 0.09 -0.04 2.71 2.76 3hmbB1 ASP 147 HB3 -0.00 0.05 -0.02 -0.04 2.70 2.69 3hmbB1 SER 148 H 0.02 0.10 -0.21 -0.55 8.46 7.82 3hmbB1 SER 148 HA -0.04 0.05 0.33 -0.75 4.49 4.08 3hmbB1 SER 148 HB2 0.05 0.15 0.07 -0.04 3.95 4.18 3hmbB1 SER 148 HB3 0.01 0.01 -0.01 -0.04 3.93 3.90 3hmbB1 PHE 149 H 0.04 0.36 -0.27 -0.55 8.34 7.92 3hmbB1 PHE 149 HA -0.14 0.02 0.36 -0.75 4.62 4.10 3hmbB1 PHE 149 HB2 -0.11 -0.03 0.06 -0.04 3.15 3.03 3hmbB1 PHE 149 HB3 -0.53 0.13 0.11 -0.04 3.06 2.73 3hmbB1 PHE 149 HD2 -0.78 0.01 -0.10 -0.04 7.28 6.37 3hmbB1 PHE 149 HE2 -0.15 0.04 -0.10 -0.04 7.38 7.12 3hmbB1 PHE 149 HZ -0.03 -0.00 -0.16 -0.04 7.32 7.09 3hmbB1 LYS 150 H -0.45 0.51 -0.12 -0.55 8.42 7.81 3hmbB1 LYS 150 HA -0.64 0.07 0.47 -0.75 4.32 3.46 3hmbB1 LYS 150 HB2 -0.39 0.04 0.15 -0.04 1.87 1.64 3hmbB1 LYS 150 HB3 -0.27 -0.03 0.02 -0.04 1.79 1.47 3hmbB1 LYS 150 HG2 -0.46 -0.01 0.01 -0.04 1.46 0.96 3hmbB1 LYS 150 HG3 -1.27 -0.01 0.03 -0.04 1.46 0.17 3hmbB1 LYS 150 HD2 0.11 0.03 0.04 -0.04 1.69 1.83 3hmbB1 LYS 150 HD3 -0.16 -0.10 0.01 -0.04 1.68 1.39 3hmbB1 LYS 150 HE2 -0.09 -0.15 0.02 -0.04 2.99 2.74 3hmbB1 LYS 150 HE3 -0.01 0.01 0.12 -0.04 2.99 3.07 3hmbB1 ALA 151 H -0.21 0.61 -0.15 -0.55 8.40 8.10 3hmbB1 ALA 151 HA -0.13 0.00 0.45 -0.75 4.34 3.90 3hmbB1 ALA 151 HB3 -0.09 -0.00 0.08 -0.04 1.41 1.36 3hmbB1 GLY 152 H -0.24 0.42 -0.44 -0.55 8.43 7.62 3hmbB1 GLY 152 HA2 -0.12 0.04 0.44 -0.51 4.01 3.86 3hmbB1 GLY 152 HA3 -0.16 -0.01 0.29 -0.51 4.01 3.62 3hmbB1 ILE 153 H -0.26 0.36 -0.63 -0.55 8.25 7.17 3hmbB1 ILE 153 HA -0.22 0.08 0.58 -0.75 4.18 3.86 3hmbB1 ILE 153 HB -0.22 0.12 0.12 -0.04 1.89 1.87 3hmbB1 ILE 153 HG12 -0.46 -0.06 0.02 -0.04 1.49 0.94 3hmbB1 ILE 153 HG13 -0.62 0.13 0.09 -0.04 1.21 0.77 3hmbB1 ILE 153 HG23 -0.15 -0.02 -0.13 -0.04 0.93 0.59 3hmbB1 ILE 153 HD13 -0.31 -0.02 0.00 -0.04 0.88 0.51 3hmbB1 GLY 154 H -0.12 0.21 -0.16 -0.55 8.43 7.81 3hmbB1 GLY 154 HA2 -0.07 0.02 0.16 -0.51 4.01 3.61 3hmbB1 GLY 154 HA3 -0.05 0.09 0.14 -0.51 4.01 3.67