============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 21 0.900 22.136 -30.680 2.762 -99.200 -91.000 HIS 27 0.900 24.464 -41.463 11.240 -99.200 -91.000 TYR 29 0.840 25.909 -30.725 12.652 -99.200 -91.000 TYR 43 0.840 21.558 -24.286 -1.209 -99.200 -91.000 PHE 52 1.000 19.217 -32.270 12.357 -99.200 -91.000 TYR 62 0.840 31.956 -21.249 8.481 -99.200 -91.000 HIS 67 0.900 21.036 -19.412 -1.406 -99.200 -91.000 PHE 87 1.000 30.072 -18.007 4.503 -99.200 -91.000 TYR 91 0.840 30.856 -10.487 8.579 -99.200 -91.000 TYR 142 0.840 10.115 -10.481 15.852 -99.200 -91.000 TRP 148 1.040 22.603 -8.381 16.362 -99.200 -91.000 TRP6 148 1.020 22.330 -10.721 16.152 -99.200 -91.000 PHE 152 1.000 29.834 -9.172 17.819 -99.200 -91.000 HIS 153 0.900 36.171 -12.687 25.320 -99.200 -91.000 HIS 172 0.900 2.009 -9.513 13.089 -99.200 -91.000 TRP 181 1.040 16.948 -14.141 20.258 -99.200 -91.000 TRP6 181 1.020 18.696 -13.762 18.712 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3bB1 SER 0 HA 0.00 -0.11 0.22 -0.75 4.49 3.85 3h3bB1 SER 0 HB2 0.00 0.05 -0.09 -0.04 3.95 3.87 3h3bB1 SER 0 HB3 0.00 -0.04 0.04 -0.04 3.93 3.89 3h3bB1 THR 1 H 0.00 0.04 0.09 -0.55 8.28 7.86 3h3bB1 THR 1 HA 0.00 0.11 0.49 -0.75 4.39 4.24 3h3bB1 THR 1 HB 0.00 0.02 0.04 -0.04 4.32 4.34 3h3bB1 THR 1 HG23 0.00 0.00 0.03 -0.04 1.22 1.22 3h3bB1 GLN 2 H 0.01 0.16 0.24 -0.55 8.47 8.33 3h3bB1 GLN 2 HA 0.01 0.12 0.72 -0.75 4.36 4.46 3h3bB1 GLN 2 HB2 0.01 0.06 0.12 -0.04 2.15 2.29 3h3bB1 GLN 2 HB3 0.01 0.06 0.23 -0.04 2.02 2.28 3h3bB1 GLN 2 HG2 0.01 0.08 -0.22 -0.04 2.40 2.23 3h3bB1 GLN 2 HG3 0.02 -0.04 -0.25 -0.04 2.39 2.08 3h3bB1 GLN 2 HE21 0.00 -0.04 -0.00 -0.04 6.97 6.89 3h3bB1 GLN 2 HE22 0.00 0.04 -0.00 -0.04 7.69 7.69 3h3bB1 VAL 3 H 0.01 0.24 0.25 -0.55 8.24 8.19 3h3bB1 VAL 3 HA 0.03 0.17 1.09 -0.75 4.13 4.66 3h3bB1 VAL 3 HB 0.01 -0.02 0.06 -0.04 2.12 2.14 3h3bB1 VAL 3 HG13 0.02 0.00 0.00 -0.04 0.97 0.95 3h3bB1 VAL 3 HG23 0.01 0.03 -0.16 -0.04 0.95 0.79 3h3bB1 CYS 4 H 0.04 0.63 0.43 -0.55 8.50 9.06 3h3bB1 CYS 4 HA 0.01 0.10 0.68 -0.75 4.58 4.62 3h3bB1 CYS 4 HB2 -0.02 0.00 0.17 -0.04 2.97 3.09 3h3bB1 CYS 4 HB3 0.03 0.08 -0.13 -0.04 2.97 2.91 3h3bB1 THR 5 H -0.02 0.15 0.18 -0.55 8.28 8.04 3h3bB1 THR 5 HA 0.02 0.14 0.66 -0.75 4.39 4.45 3h3bB1 THR 5 HB -0.01 -0.03 0.15 -0.04 4.32 4.38 3h3bB1 THR 5 HG23 -0.05 0.07 -0.05 -0.04 1.22 1.15 3h3bB1 GLY 6 H 0.02 0.17 0.07 -0.55 8.43 8.14 3h3bB1 GLY 6 HA2 0.17 0.27 0.86 -0.51 4.01 4.80 3h3bB1 GLY 6 HA3 0.05 -0.17 0.27 -0.51 4.01 3.65 3h3bB1 THR 7 H 0.07 0.53 0.34 -0.55 8.28 8.67 3h3bB1 THR 7 HA 0.03 0.27 0.96 -0.75 4.39 4.90 3h3bB1 THR 7 HB 0.08 -0.15 0.18 -0.04 4.32 4.38 3h3bB1 THR 7 HG23 0.04 0.04 -0.14 -0.04 1.22 1.12 3h3bB1 ASP 8 H 0.06 0.20 0.12 -0.55 8.40 8.24 3h3bB1 ASP 8 HA 0.11 0.15 0.82 -0.75 4.63 4.95 3h3bB1 ASP 8 HB2 0.05 0.03 0.04 -0.04 2.71 2.79 3h3bB1 ASP 8 HB3 0.08 0.03 0.18 -0.04 2.70 2.95 3h3bB1 MET 9 H 0.13 0.10 -0.04 -0.55 8.47 8.11 3h3bB1 MET 9 HA 0.10 0.15 0.45 -0.75 4.52 4.48 3h3bB1 MET 9 HB2 0.12 0.07 -0.00 -0.04 2.15 2.30 3h3bB1 MET 9 HB3 0.11 -0.04 0.04 -0.04 2.03 2.10 3h3bB1 MET 9 HG2 0.16 -0.15 0.01 -0.04 2.63 2.61 3h3bB1 MET 9 HG3 0.18 0.24 -0.20 -0.04 2.56 2.74 3h3bB1 MET 9 HE3 0.16 -0.03 -0.00 -0.04 2.10 2.19 3h3bB1 LYS 10 H 0.22 -0.01 -0.22 -0.55 8.42 7.85 3h3bB1 LYS 10 HA 0.30 0.01 0.19 -0.75 4.32 4.07 3h3bB1 LYS 10 HB2 0.19 0.18 -0.15 -0.04 1.87 2.05 3h3bB1 LYS 10 HB3 0.32 -0.11 0.16 -0.04 1.79 2.11 3h3bB1 LYS 10 HG2 0.47 -0.03 -0.06 -0.04 1.46 1.80 3h3bB1 LYS 10 HG3 0.26 0.06 -0.24 -0.04 1.46 1.50 3h3bB1 LYS 10 HD2 0.11 0.06 -0.06 -0.04 1.69 1.76 3h3bB1 LYS 10 HD3 0.10 -0.04 -0.01 -0.04 1.68 1.68 3h3bB1 LYS 10 HE2 0.15 -0.05 -0.03 -0.04 2.99 3.03 3h3bB1 LYS 10 HE3 0.20 0.04 -0.04 -0.04 2.99 3.14 3h3bB1 LEU 11 H 0.23 0.11 0.11 -0.55 8.37 8.27 3h3bB1 LEU 11 HA 0.22 0.14 0.42 -0.75 4.35 4.37 3h3bB1 LEU 11 HB2 0.17 -0.00 0.05 -0.04 1.64 1.82 3h3bB1 LEU 11 HB3 0.21 0.04 0.12 -0.04 1.64 1.97 3h3bB1 LEU 11 HG 0.36 -0.09 -0.04 -0.04 1.64 1.83 3h3bB1 LEU 11 HD13 0.19 0.01 -0.03 -0.04 0.93 1.06 3h3bB1 LEU 11 HD23 0.18 0.01 -0.13 -0.04 0.89 0.92 3h3bB1 ARG 12 H 0.16 0.41 -0.65 -0.55 8.46 7.83 3h3bB1 ARG 12 HA 0.05 -0.05 0.41 -0.75 4.34 3.99 3h3bB1 ARG 12 HB2 0.08 0.14 0.14 -0.04 1.90 2.22 3h3bB1 ARG 12 HB3 0.09 -0.10 -0.02 -0.04 1.80 1.73 3h3bB1 ARG 12 HG2 -0.01 0.16 -0.13 -0.04 1.67 1.65 3h3bB1 ARG 12 HG3 0.02 -0.05 0.02 -0.04 1.67 1.62 3h3bB1 ARG 12 HD2 0.05 -0.03 -0.00 -0.04 3.22 3.20 3h3bB1 ARG 12 HD3 0.04 -0.05 -0.12 -0.04 3.22 3.05 3h3bB1 LEU 13 H -0.10 0.05 0.14 -0.55 8.37 7.92 3h3bB1 LEU 13 HA -0.68 0.17 0.54 -0.75 4.35 3.62 3h3bB1 LEU 13 HB2 -0.21 -0.08 0.11 -0.04 1.64 1.42 3h3bB1 LEU 13 HB3 -0.34 0.12 -0.03 -0.04 1.64 1.35 3h3bB1 LEU 13 HG -1.07 0.04 0.01 -0.04 1.64 0.59 3h3bB1 LEU 13 HD13 -0.13 0.01 0.03 -0.04 0.93 0.80 3h3bB1 LEU 13 HD23 -0.25 -0.01 0.01 -0.04 0.89 0.61 3h3bB1 PRO 14 HA -0.15 0.05 0.60 -0.51 4.44 4.43 3h3bB1 PRO 14 HB2 -0.20 -0.07 -0.27 -0.04 2.28 1.70 3h3bB1 PRO 14 HB3 -0.43 -0.02 0.03 -0.04 2.02 1.56 3h3bB1 PRO 14 HG2 -0.37 0.08 0.02 -0.04 2.03 1.72 3h3bB1 PRO 14 HG3 -0.92 0.10 -0.01 -0.04 2.03 1.16 3h3bB1 PRO 14 HD2 -0.50 0.08 0.16 -0.04 3.68 3.38 3h3bB1 PRO 14 HD3 -0.68 0.21 0.18 -0.04 3.65 3.32 3h3bB1 ALA 15 H -0.05 0.10 0.13 -0.55 8.40 8.04 3h3bB1 ALA 15 HA -0.06 0.13 0.49 -0.75 4.34 4.15 3h3bB1 ALA 15 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 3h3bB1 SER 16 H -0.01 0.11 0.01 -0.55 8.46 8.02 3h3bB1 SER 16 HA -0.01 0.31 0.70 -0.75 4.49 4.74 3h3bB1 SER 16 HB2 -0.00 0.17 -0.04 -0.04 3.95 4.04 3h3bB1 SER 16 HB3 0.01 -0.09 0.09 -0.04 3.93 3.90 3h3bB1 PRO 17 HA 0.12 0.13 0.52 -0.51 4.44 4.70 3h3bB1 PRO 17 HB2 0.07 0.02 0.04 -0.04 2.28 2.37 3h3bB1 PRO 17 HB3 0.06 0.18 0.16 -0.04 2.02 2.38 3h3bB1 PRO 17 HG2 0.03 -0.02 0.11 -0.04 2.03 2.11 3h3bB1 PRO 17 HG3 0.03 0.12 0.10 -0.04 2.03 2.24 3h3bB1 PRO 17 HD2 0.01 0.10 0.26 -0.04 3.68 4.01 3h3bB1 PRO 17 HD3 -0.01 0.28 0.12 -0.04 3.65 4.00 3h3bB1 GLU 18 H 0.04 0.15 -0.14 -0.55 8.60 8.10 3h3bB1 GLU 18 HA 0.04 0.13 0.49 -0.75 4.29 4.20 3h3bB1 GLU 18 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 3h3bB1 GLU 18 HB3 0.02 0.06 0.00 -0.04 1.99 2.04 3h3bB1 GLU 18 HG2 0.03 0.04 0.03 -0.04 2.34 2.39 3h3bB1 GLU 18 HG3 0.03 -0.03 0.05 -0.04 2.34 2.35 3h3bB1 THR 19 H 0.04 0.10 -0.14 -0.55 8.28 7.73 3h3bB1 THR 19 HA 0.01 0.13 0.55 -0.75 4.39 4.33 3h3bB1 THR 19 HB 0.01 0.04 0.04 -0.04 4.32 4.38 3h3bB1 THR 19 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 3h3bB1 HIS 20 H 0.14 0.32 -0.22 -0.55 8.41 8.10 3h3bB1 HIS 20 HA 0.01 0.05 0.49 -0.75 4.63 4.42 3h3bB1 HIS 20 HB2 0.02 0.03 0.13 -0.04 3.26 3.40 3h3bB1 HIS 20 HB3 0.04 0.06 0.21 -0.04 3.20 3.47 3h3bB1 HIS 20 HD2 0.11 0.04 -0.05 -0.04 6.97 7.04 3h3bB1 HIS 20 HE1 0.11 -0.02 -0.03 -0.04 7.75 7.76 3h3bB1 LEU 21 H 0.09 0.57 -0.02 -0.55 8.37 8.46 3h3bB1 LEU 21 HA -0.05 0.05 0.46 -0.75 4.35 4.05 3h3bB1 LEU 21 HB2 0.09 0.06 0.18 -0.04 1.64 1.93 3h3bB1 LEU 21 HB3 0.04 0.07 0.16 -0.04 1.64 1.87 3h3bB1 LEU 21 HG 0.05 -0.02 -0.07 -0.04 1.64 1.56 3h3bB1 LEU 21 HD13 0.19 0.02 0.04 -0.04 0.93 1.14 3h3bB1 LEU 21 HD23 0.08 -0.02 0.03 -0.04 0.89 0.94 3h3bB1 ASP 22 H -0.02 0.32 -0.34 -0.55 8.40 7.81 3h3bB1 ASP 22 HA -0.08 0.03 0.50 -0.75 4.63 4.32 3h3bB1 ASP 22 HB2 -0.01 0.08 0.16 -0.04 2.71 2.89 3h3bB1 ASP 22 HB3 -0.02 0.07 0.17 -0.04 2.70 2.87 3h3bB1 MET 23 H -0.07 0.49 -0.16 -0.55 8.47 8.18 3h3bB1 MET 23 HA -0.09 0.04 0.48 -0.75 4.52 4.19 3h3bB1 MET 23 HB2 -0.05 0.03 0.16 -0.04 2.15 2.25 3h3bB1 MET 23 HB3 -0.06 0.11 0.23 -0.04 2.03 2.27 3h3bB1 MET 23 HG2 -0.09 -0.03 0.03 -0.04 2.63 2.51 3h3bB1 MET 23 HG3 -0.04 -0.03 0.02 -0.04 2.56 2.47 3h3bB1 MET 23 HE3 0.04 -0.01 0.02 -0.04 2.10 2.11 3h3bB1 LEU 24 H -0.18 0.50 -0.05 -0.55 8.37 8.09 3h3bB1 LEU 24 HA -0.15 0.07 0.49 -0.75 4.35 4.00 3h3bB1 LEU 24 HB2 -0.08 0.06 0.09 -0.04 1.64 1.66 3h3bB1 LEU 24 HB3 0.26 -0.01 0.05 -0.04 1.64 1.89 3h3bB1 LEU 24 HG -0.29 0.13 0.12 -0.04 1.64 1.56 3h3bB1 LEU 24 HD13 -0.20 -0.02 -0.00 -0.04 0.93 0.66 3h3bB1 LEU 24 HD23 0.09 0.00 0.06 -0.04 0.89 1.00 3h3bB1 ARG 25 H -0.44 0.41 -0.27 -0.55 8.46 7.61 3h3bB1 ARG 25 HA -1.70 0.00 0.47 -0.75 4.34 2.36 3h3bB1 ARG 25 HB2 -0.67 0.00 0.15 -0.04 1.90 1.34 3h3bB1 ARG 25 HB3 -0.30 0.10 0.25 -0.04 1.80 1.80 3h3bB1 ARG 25 HG2 -0.15 0.00 -0.12 -0.04 1.67 1.35 3h3bB1 ARG 25 HG3 -0.24 0.00 -0.01 -0.04 1.67 1.37 3h3bB1 ARG 25 HD2 -0.03 0.00 -0.01 -0.04 3.22 3.14 3h3bB1 ARG 25 HD3 0.04 0.00 0.01 -0.04 3.22 3.23 3h3bB1 HIS 26 H -0.11 0.62 -0.05 -0.55 8.41 8.32 3h3bB1 HIS 26 HA -0.12 0.03 0.44 -0.75 4.63 4.23 3h3bB1 HIS 26 HB2 -0.12 0.07 0.17 -0.04 3.26 3.35 3h3bB1 HIS 26 HB3 -0.12 0.05 0.11 -0.04 3.20 3.19 3h3bB1 HIS 26 HD2 -0.06 -0.03 0.03 -0.04 6.97 6.86 3h3bB1 HIS 26 HE1 -0.04 -0.01 0.01 -0.04 7.75 7.66 3h3bB1 LEU 27 H -0.15 0.33 -0.27 -0.55 8.37 7.74 3h3bB1 LEU 27 HA -0.09 0.04 0.47 -0.75 4.35 4.02 3h3bB1 LEU 27 HB2 -0.23 -0.03 0.11 -0.04 1.64 1.45 3h3bB1 LEU 27 HB3 -0.47 0.02 0.20 -0.04 1.64 1.35 3h3bB1 LEU 27 HG -1.02 0.03 -0.24 -0.04 1.64 0.37 3h3bB1 LEU 27 HD13 -0.18 0.01 0.04 -0.04 0.93 0.76 3h3bB1 LEU 27 HD23 -0.54 -0.01 -0.09 -0.04 0.89 0.21 3h3bB1 TYR 28 H -0.10 0.51 -0.03 -0.55 8.29 8.12 3h3bB1 TYR 28 HA 0.05 0.10 0.41 -0.75 4.56 4.37 3h3bB1 TYR 28 HB2 0.36 0.06 0.02 -0.04 3.06 3.47 3h3bB1 TYR 28 HB3 0.19 -0.01 0.04 -0.04 2.98 3.17 3h3bB1 TYR 28 HD2 0.13 0.02 -0.05 -0.04 7.15 7.21 3h3bB1 TYR 28 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 3h3bB1 GLN 29 H 0.01 0.31 -0.28 -0.55 8.47 7.97 3h3bB1 GLN 29 HA 0.16 -0.01 0.61 -0.75 4.36 4.37 3h3bB1 GLN 29 HB2 0.00 -0.07 0.16 -0.04 2.15 2.20 3h3bB1 GLN 29 HB3 -0.09 0.15 0.17 -0.04 2.02 2.21 3h3bB1 GLN 29 HG2 -0.07 -0.05 -0.01 -0.04 2.40 2.23 3h3bB1 GLN 29 HG3 -0.03 0.02 -0.23 -0.04 2.39 2.10 3h3bB1 GLN 29 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 3h3bB1 GLN 29 HE22 -0.00 0.03 -0.14 -0.04 7.69 7.54 3h3bB1 GLY 30 H 0.07 0.16 0.23 -0.55 8.43 8.34 3h3bB1 GLY 30 HA2 0.02 -0.04 0.32 -0.51 4.01 3.81 3h3bB1 GLY 30 HA3 0.01 0.10 0.51 -0.51 4.01 4.12 3h3bB1 CYS 31 H 0.09 0.33 -0.73 -0.55 8.50 7.65 3h3bB1 CYS 31 HA 0.05 -0.03 0.17 -0.75 4.58 4.02 3h3bB1 CYS 31 HB2 0.12 0.15 -0.11 -0.04 2.97 3.09 3h3bB1 CYS 31 HB3 0.19 0.05 -0.02 -0.04 2.97 3.16 3h3bB1 GLN 32 H 0.03 0.45 0.24 -0.55 8.47 8.65 3h3bB1 GLN 32 HA 0.01 0.32 0.76 -0.75 4.36 4.70 3h3bB1 GLN 32 HB2 0.01 0.02 0.24 -0.04 2.15 2.38 3h3bB1 GLN 32 HB3 0.00 -0.05 0.18 -0.04 2.02 2.11 3h3bB1 GLN 32 HG2 0.00 0.19 -0.02 -0.04 2.40 2.53 3h3bB1 GLN 32 HG3 0.01 0.12 -0.04 -0.04 2.39 2.44 3h3bB1 GLN 32 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.94 3h3bB1 GLN 32 HE22 -0.00 0.02 0.03 -0.04 7.69 7.70 3h3bB1 VAL 33 H 0.03 0.35 0.35 -0.55 8.24 8.42 3h3bB1 VAL 33 HA 0.01 0.23 1.03 -0.75 4.13 4.65 3h3bB1 VAL 33 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 3h3bB1 VAL 33 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.69 3h3bB1 VAL 33 HG23 0.00 -0.00 -0.15 -0.04 0.95 0.76 3h3bB1 VAL 34 H 0.02 0.69 0.29 -0.55 8.24 8.68 3h3bB1 VAL 34 HA 0.09 0.27 0.72 -0.75 4.13 4.46 3h3bB1 VAL 34 HB 0.01 -0.14 0.22 -0.04 2.12 2.17 3h3bB1 VAL 34 HG13 0.14 0.00 -0.52 -0.04 0.97 0.56 3h3bB1 VAL 34 HG23 0.02 0.04 -0.11 -0.04 0.95 0.86 3h3bB1 GLN 35 H 0.04 0.94 0.30 -0.55 8.47 9.21 3h3bB1 GLN 35 HA 0.01 0.05 0.81 -0.75 4.36 4.48 3h3bB1 GLN 35 HB2 0.02 0.07 0.16 -0.04 2.15 2.36 3h3bB1 GLN 35 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 3h3bB1 GLN 35 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.35 3h3bB1 GLN 35 HG3 0.02 0.03 -0.11 -0.04 2.39 2.28 3h3bB1 GLN 35 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 3h3bB1 GLN 35 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 3h3bB1 GLY 36 H -0.00 0.23 0.04 -0.55 8.43 8.16 3h3bB1 GLY 36 HA2 -0.03 0.05 0.29 -0.51 4.01 3.81 3h3bB1 GLY 36 HA3 -0.01 0.11 0.73 -0.51 4.01 4.33 3h3bB1 ASN 37 H -0.09 0.20 0.20 -0.55 8.53 8.29 3h3bB1 ASN 37 HA -0.26 0.20 0.72 -0.75 4.76 4.67 3h3bB1 ASN 37 HB2 -0.26 0.22 0.20 -0.04 2.88 3.00 3h3bB1 ASN 37 HB3 -0.89 0.08 -0.01 -0.04 2.79 1.92 3h3bB1 ASN 37 HD21 -0.10 0.00 0.00 -0.04 7.03 6.90 3h3bB1 ASN 37 HD22 -0.14 0.25 0.16 -0.04 7.74 7.97 3h3bB1 LEU 38 H -0.10 0.60 0.33 -0.55 8.37 8.65 3h3bB1 LEU 38 HA -0.01 0.12 0.90 -0.75 4.35 4.61 3h3bB1 LEU 38 HB2 -0.17 0.03 0.05 -0.04 1.64 1.51 3h3bB1 LEU 38 HB3 -0.09 0.01 0.23 -0.04 1.64 1.75 3h3bB1 LEU 38 HG -0.14 -0.04 -0.25 -0.04 1.64 1.17 3h3bB1 LEU 38 HD13 -0.63 0.01 -0.07 -0.04 0.93 0.20 3h3bB1 LEU 38 HD23 -0.17 0.01 -0.07 -0.04 0.89 0.61 3h3bB1 GLU 39 H 0.11 0.24 0.09 -0.55 8.60 8.51 3h3bB1 GLU 39 HA 0.05 0.26 1.05 -0.75 4.29 4.89 3h3bB1 GLU 39 HB2 0.14 -0.04 0.07 -0.04 2.09 2.22 3h3bB1 GLU 39 HB3 0.13 0.09 -0.06 -0.04 1.99 2.11 3h3bB1 GLU 39 HG2 0.23 0.05 -0.22 -0.04 2.34 2.36 3h3bB1 GLU 39 HG3 0.05 -0.05 -0.46 -0.04 2.34 1.84 3h3bB1 LEU 40 H 0.02 0.90 0.30 -0.55 8.37 9.05 3h3bB1 LEU 40 HA 0.11 0.12 0.87 -0.75 4.35 4.69 3h3bB1 LEU 40 HB2 -0.01 0.00 0.18 -0.04 1.64 1.78 3h3bB1 LEU 40 HB3 0.03 -0.02 0.01 -0.04 1.64 1.62 3h3bB1 LEU 40 HG -0.03 -0.08 -0.44 -0.04 1.64 1.04 3h3bB1 LEU 40 HD13 -0.09 0.01 -0.12 -0.04 0.93 0.68 3h3bB1 LEU 40 HD23 0.04 0.03 -0.08 -0.04 0.89 0.83 3h3bB1 THR 41 H 0.24 0.26 0.07 -0.55 8.28 8.31 3h3bB1 THR 41 HA -0.02 0.31 1.03 -0.75 4.39 4.96 3h3bB1 THR 41 HB -0.09 0.08 -0.08 -0.04 4.32 4.18 3h3bB1 THR 41 HG23 0.04 -0.02 -0.31 -0.04 1.22 0.89 3h3bB1 TYR 42 H -0.23 0.44 0.06 -0.55 8.29 8.01 3h3bB1 TYR 42 HA 0.08 0.37 0.37 -0.75 4.56 4.62 3h3bB1 TYR 42 HB2 -0.07 0.06 -0.02 -0.04 3.06 2.99 3h3bB1 TYR 42 HB3 -0.02 -0.05 0.20 -0.04 2.98 3.08 3h3bB1 TYR 42 HD2 -0.04 0.01 -0.11 -0.04 7.15 6.97 3h3bB1 TYR 42 HE2 -0.21 0.05 -0.22 -0.04 6.85 6.43 3h3bB1 LEU 43 H 0.11 0.04 -0.26 -0.55 8.37 7.70 3h3bB1 LEU 43 HA 0.17 0.19 0.64 -0.75 4.35 4.60 3h3bB1 LEU 43 HB2 0.08 -0.09 -0.00 -0.04 1.64 1.59 3h3bB1 LEU 43 HB3 0.10 0.08 -0.04 -0.04 1.64 1.73 3h3bB1 LEU 43 HG 0.19 0.08 -0.31 -0.04 1.64 1.56 3h3bB1 LEU 43 HD13 0.08 0.00 -0.14 -0.04 0.93 0.83 3h3bB1 LEU 43 HD23 0.16 0.01 -0.05 -0.04 0.89 0.96 3h3bB1 PRO 44 HA 0.07 0.11 0.45 -0.51 4.44 4.55 3h3bB1 PRO 44 HB2 0.05 -0.10 0.03 -0.04 2.28 2.22 3h3bB1 PRO 44 HB3 0.06 0.11 0.12 -0.04 2.02 2.28 3h3bB1 PRO 44 HG2 0.07 -0.04 0.01 -0.04 2.03 2.03 3h3bB1 PRO 44 HG3 0.08 0.06 0.06 -0.04 2.03 2.19 3h3bB1 PRO 44 HD2 0.12 0.07 0.26 -0.04 3.68 4.09 3h3bB1 PRO 44 HD3 0.12 0.32 0.30 -0.04 3.65 4.35 3h3bB1 THR 45 H 0.04 0.20 0.09 -0.55 8.28 8.07 3h3bB1 THR 45 HA 0.03 0.05 0.18 -0.75 4.39 3.90 3h3bB1 THR 45 HB 0.03 0.06 0.02 -0.04 4.32 4.39 3h3bB1 THR 45 HG23 0.03 0.09 -0.01 -0.04 1.22 1.29 3h3bB1 ASN 46 H 0.04 0.01 -0.29 -0.55 8.53 7.74 3h3bB1 ASN 46 HA 0.03 0.20 0.49 -0.75 4.76 4.72 3h3bB1 ASN 46 HB2 0.03 0.01 0.09 -0.04 2.88 2.97 3h3bB1 ASN 46 HB3 0.03 0.03 0.00 -0.04 2.79 2.81 3h3bB1 ASN 46 HD21 0.04 -0.01 -0.06 -0.04 7.03 6.95 3h3bB1 ASN 46 HD22 0.04 0.01 -0.08 -0.04 7.74 7.67 3h3bB1 ALA 47 H 0.05 0.31 -0.57 -0.55 8.40 7.65 3h3bB1 ALA 47 HA 0.07 -0.02 0.34 -0.75 4.34 3.98 3h3bB1 ALA 47 HB3 0.09 0.01 -0.02 -0.04 1.41 1.45 3h3bB1 SER 48 H 0.09 0.12 0.20 -0.55 8.46 8.32 3h3bB1 SER 48 HA 0.03 0.14 0.81 -0.75 4.49 4.71 3h3bB1 SER 48 HB2 0.06 0.10 0.14 -0.04 3.95 4.20 3h3bB1 SER 48 HB3 0.11 -0.00 0.18 -0.04 3.93 4.18 3h3bB1 LEU 49 H -0.06 0.24 0.13 -0.55 8.37 8.14 3h3bB1 LEU 49 HA -0.57 0.18 0.79 -0.75 4.35 4.00 3h3bB1 LEU 49 HB2 -0.13 0.09 0.07 -0.04 1.64 1.64 3h3bB1 LEU 49 HB3 -0.28 0.01 0.16 -0.04 1.64 1.49 3h3bB1 LEU 49 HG -0.24 -0.01 -0.03 -0.04 1.64 1.31 3h3bB1 LEU 49 HD13 0.04 0.07 -0.35 -0.04 0.93 0.65 3h3bB1 LEU 49 HD23 -0.07 0.02 -0.01 -0.04 0.89 0.80 3h3bB1 SER 50 H -0.05 0.12 -0.13 -0.55 8.46 7.85 3h3bB1 SER 50 HA -0.11 0.16 0.47 -0.75 4.49 4.26 3h3bB1 SER 50 HB2 -0.01 0.07 0.11 -0.04 3.95 4.07 3h3bB1 SER 50 HB3 -0.02 -0.00 0.11 -0.04 3.93 3.98 3h3bB1 PHE 51 H -0.08 0.09 -0.37 -0.55 8.34 7.43 3h3bB1 PHE 51 HA 0.00 0.09 0.50 -0.75 4.62 4.46 3h3bB1 PHE 51 HB2 0.03 0.07 0.05 -0.04 3.15 3.26 3h3bB1 PHE 51 HB3 0.01 -0.01 0.06 -0.04 3.06 3.08 3h3bB1 PHE 51 HD2 0.07 -0.00 -0.20 -0.04 7.28 7.11 3h3bB1 PHE 51 HE2 0.10 0.12 -0.05 -0.04 7.38 7.51 3h3bB1 PHE 51 HZ 0.03 -0.02 -0.09 -0.04 7.32 7.21 3h3bB1 LEU 52 H -0.41 0.34 -0.56 -0.55 8.37 7.20 3h3bB1 LEU 52 HA -0.09 0.17 0.67 -0.75 4.35 4.35 3h3bB1 LEU 52 HB2 -0.27 0.24 0.04 -0.04 1.64 1.60 3h3bB1 LEU 52 HB3 -0.21 -0.05 0.09 -0.04 1.64 1.43 3h3bB1 LEU 52 HG -0.93 -0.09 -0.07 -0.04 1.64 0.51 3h3bB1 LEU 52 HD13 -0.26 -0.01 -0.09 -0.04 0.93 0.53 3h3bB1 LEU 52 HD23 -0.19 -0.00 -0.11 -0.04 0.89 0.55 3h3bB1 GLN 53 H -0.07 0.35 -0.26 -0.55 8.47 7.95 3h3bB1 GLN 53 HA -0.08 0.04 0.20 -0.75 4.36 3.77 3h3bB1 GLN 53 HB2 -0.04 -0.04 0.12 -0.04 2.15 2.14 3h3bB1 GLN 53 HB3 -0.06 -0.01 0.19 -0.04 2.02 2.11 3h3bB1 GLN 53 HG2 -0.01 -0.02 0.05 -0.04 2.40 2.39 3h3bB1 GLN 53 HG3 -0.01 0.00 -0.19 -0.04 2.39 2.15 3h3bB1 GLN 53 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.86 3h3bB1 GLN 53 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.63 3h3bB1 ASP 54 H -0.02 0.09 -0.49 -0.55 8.40 7.44 3h3bB1 ASP 54 HA -0.02 0.16 0.75 -0.75 4.63 4.76 3h3bB1 ASP 54 HB2 0.02 0.13 -0.20 -0.04 2.71 2.62 3h3bB1 ASP 54 HB3 0.00 -0.01 -0.07 -0.04 2.70 2.58 3h3bB1 ILE 55 H -0.04 0.21 -0.13 -0.55 8.25 7.74 3h3bB1 ILE 55 HA -0.02 0.01 0.40 -0.75 4.18 3.81 3h3bB1 ILE 55 HB -0.09 0.06 0.11 -0.04 1.89 1.92 3h3bB1 ILE 55 HG12 -0.01 -0.06 -0.19 -0.04 1.49 1.19 3h3bB1 ILE 55 HG13 -0.01 0.08 0.03 -0.04 1.21 1.27 3h3bB1 ILE 55 HG23 -0.08 -0.04 -0.27 -0.04 0.93 0.51 3h3bB1 ILE 55 HD13 -0.22 -0.03 -0.01 -0.04 0.88 0.58 3h3bB1 GLN 56 H -0.02 0.76 0.54 -0.55 8.47 9.20 3h3bB1 GLN 56 HA -0.04 0.34 0.75 -0.75 4.36 4.66 3h3bB1 GLN 56 HB2 -0.01 0.03 0.21 -0.04 2.15 2.34 3h3bB1 GLN 56 HB3 -0.02 -0.10 0.14 -0.04 2.02 2.01 3h3bB1 GLN 56 HG2 -0.02 0.05 0.02 -0.04 2.40 2.40 3h3bB1 GLN 56 HG3 -0.02 0.28 0.11 -0.04 2.39 2.72 3h3bB1 GLN 56 HE21 -0.00 -0.07 0.03 -0.04 6.97 6.88 3h3bB1 GLN 56 HE22 -0.00 0.01 0.06 -0.04 7.69 7.71 3h3bB1 GLU 57 H -0.02 0.36 0.31 -0.55 8.60 8.71 3h3bB1 GLU 57 HA -0.01 0.24 1.05 -0.75 4.29 4.81 3h3bB1 GLU 57 HB2 -0.01 0.05 -0.16 -0.04 2.09 1.94 3h3bB1 GLU 57 HB3 -0.00 -0.06 0.12 -0.04 1.99 2.01 3h3bB1 GLU 57 HG2 0.00 -0.09 -0.30 -0.04 2.34 1.91 3h3bB1 GLU 57 HG3 0.00 0.11 0.04 -0.04 2.34 2.45 3h3bB1 VAL 58 H -0.01 0.69 0.42 -0.55 8.24 8.80 3h3bB1 VAL 58 HA -0.01 0.10 0.97 -0.75 4.13 4.44 3h3bB1 VAL 58 HB -0.00 0.02 0.13 -0.04 2.12 2.23 3h3bB1 VAL 58 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.76 3h3bB1 VAL 58 HG23 -0.06 0.00 -0.14 -0.04 0.95 0.72 3h3bB1 GLN 59 H -0.00 0.55 0.36 -0.55 8.47 8.83 3h3bB1 GLN 59 HA 0.01 0.07 0.74 -0.75 4.36 4.43 3h3bB1 GLN 59 HB2 0.00 -0.23 0.37 -0.04 2.15 2.25 3h3bB1 GLN 59 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 3h3bB1 GLN 59 HG2 0.01 0.00 0.04 -0.04 2.40 2.40 3h3bB1 GLN 59 HG3 0.01 0.15 0.03 -0.04 2.39 2.54 3h3bB1 GLN 59 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 3h3bB1 GLN 59 HE22 0.01 0.02 -0.05 -0.04 7.69 7.62 3h3bB1 GLY 60 H -0.03 0.51 0.11 -0.55 8.43 8.48 3h3bB1 GLY 60 HA2 0.01 -0.21 0.65 -0.51 4.01 3.96 3h3bB1 GLY 60 HA3 -0.11 -0.07 0.15 -0.51 4.01 3.47 3h3bB1 TYR 61 H -0.39 -0.02 0.05 -0.55 8.29 7.38 3h3bB1 TYR 61 HA 0.06 0.33 1.02 -0.75 4.56 5.22 3h3bB1 TYR 61 HB2 0.09 0.08 0.01 -0.04 3.06 3.21 3h3bB1 TYR 61 HB3 0.12 0.17 0.08 -0.04 2.98 3.30 3h3bB1 TYR 61 HD2 0.06 0.04 -0.69 -0.04 7.15 6.51 3h3bB1 TYR 61 HE2 0.09 0.01 -0.20 -0.04 6.85 6.70 3h3bB1 VAL 62 H 0.19 0.84 0.37 -0.55 8.24 9.09 3h3bB1 VAL 62 HA 0.05 0.24 1.05 -0.75 4.13 4.71 3h3bB1 VAL 62 HB 0.05 0.00 0.24 -0.04 2.12 2.37 3h3bB1 VAL 62 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.76 3h3bB1 VAL 62 HG23 0.00 0.00 -0.06 -0.04 0.95 0.85 3h3bB1 LEU 63 H 0.06 0.77 0.32 -0.55 8.37 8.98 3h3bB1 LEU 63 HA -0.17 0.26 1.07 -0.75 4.35 4.76 3h3bB1 LEU 63 HB2 -0.24 -0.04 -0.14 -0.04 1.64 1.18 3h3bB1 LEU 63 HB3 0.04 -0.07 0.06 -0.04 1.64 1.64 3h3bB1 LEU 63 HG -0.19 0.02 -0.37 -0.04 1.64 1.06 3h3bB1 LEU 63 HD13 -0.95 0.04 -0.11 -0.04 0.93 -0.14 3h3bB1 LEU 63 HD23 -0.17 -0.01 -0.22 -0.04 0.89 0.45 3h3bB1 ILE 64 H -0.13 0.81 0.30 -0.55 8.25 8.69 3h3bB1 ILE 64 HA -0.05 0.32 1.00 -0.75 4.18 4.69 3h3bB1 ILE 64 HB -0.05 -0.02 0.19 -0.04 1.89 1.97 3h3bB1 ILE 64 HG12 -0.04 0.03 -0.08 -0.04 1.49 1.35 3h3bB1 ILE 64 HG13 -0.04 -0.10 -0.54 -0.04 1.21 0.49 3h3bB1 ILE 64 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 3h3bB1 ILE 64 HD13 -0.03 0.00 -0.11 -0.04 0.88 0.70 3h3bB1 ALA 65 H -0.08 0.48 0.20 -0.55 8.40 8.45 3h3bB1 ALA 65 HA -0.17 0.35 1.03 -0.75 4.34 4.80 3h3bB1 ALA 65 HB3 -0.13 -0.01 -0.13 -0.04 1.41 1.10 3h3bB1 HIS 66 H -0.35 0.55 0.08 -0.55 8.41 8.15 3h3bB1 HIS 66 HA -0.13 0.43 0.53 -0.75 4.63 4.71 3h3bB1 HIS 66 HB2 -1.08 0.00 -0.12 -0.04 3.26 2.03 3h3bB1 HIS 66 HB3 -0.39 -0.02 0.27 -0.04 3.20 3.02 3h3bB1 HIS 66 HD2 -0.21 -0.05 -0.13 -0.04 6.97 6.53 3h3bB1 HIS 66 HE1 0.03 -0.02 0.04 -0.04 7.75 7.76 3h3bB1 ASN 67 H -0.07 0.08 -0.25 -0.55 8.53 7.75 3h3bB1 ASN 67 HA 0.03 -0.02 0.68 -0.75 4.76 4.69 3h3bB1 ASN 67 HB2 -0.02 0.02 -0.09 -0.04 2.88 2.75 3h3bB1 ASN 67 HB3 0.02 0.03 -0.11 -0.04 2.79 2.69 3h3bB1 ASN 67 HD21 -0.02 0.62 0.10 -0.04 7.03 7.69 3h3bB1 ASN 67 HD22 -0.04 -0.05 -0.20 -0.04 7.74 7.41 3h3bB1 GLN 68 H 0.06 0.51 0.13 -0.55 8.47 8.62 3h3bB1 GLN 68 HA 0.03 0.11 0.47 -0.75 4.36 4.22 3h3bB1 GLN 68 HB2 0.06 -0.08 0.11 -0.04 2.15 2.19 3h3bB1 GLN 68 HB3 0.04 -0.06 0.04 -0.04 2.02 2.00 3h3bB1 GLN 68 HG2 0.08 0.07 -0.13 -0.04 2.40 2.37 3h3bB1 GLN 68 HG3 0.06 -0.05 -0.03 -0.04 2.39 2.33 3h3bB1 GLN 68 HE21 0.06 0.02 -0.10 -0.04 6.97 6.90 3h3bB1 GLN 68 HE22 0.08 0.06 -0.18 -0.04 7.69 7.61 3h3bB1 VAL 69 H 0.04 0.25 -0.16 -0.55 8.24 7.83 3h3bB1 VAL 69 HA 0.03 0.00 0.26 -0.75 4.13 3.66 3h3bB1 VAL 69 HB 0.04 0.08 -0.11 -0.04 2.12 2.09 3h3bB1 VAL 69 HG13 0.01 -0.04 -0.27 -0.04 0.97 0.63 3h3bB1 VAL 69 HG23 0.02 -0.01 0.04 -0.04 0.95 0.96 3h3bB1 ARG 70 H 0.02 0.12 0.19 -0.55 8.46 8.24 3h3bB1 ARG 70 HA 0.02 0.45 0.44 -0.75 4.34 4.50 3h3bB1 ARG 70 HB2 0.02 -0.05 0.10 -0.04 1.90 1.93 3h3bB1 ARG 70 HB3 0.03 0.01 0.13 -0.04 1.80 1.93 3h3bB1 ARG 70 HG2 0.02 0.16 0.06 -0.04 1.67 1.88 3h3bB1 ARG 70 HG3 0.02 -0.06 0.14 -0.04 1.67 1.73 3h3bB1 ARG 70 HD2 0.02 -0.06 0.01 -0.04 3.22 3.15 3h3bB1 ARG 70 HD3 0.03 0.05 0.02 -0.04 3.22 3.28 3h3bB1 GLN 71 H 0.01 0.16 0.03 -0.55 8.47 8.12 3h3bB1 GLN 71 HA 0.02 0.27 0.82 -0.75 4.36 4.72 3h3bB1 GLN 71 HB2 0.00 -0.03 -0.00 -0.04 2.15 2.07 3h3bB1 GLN 71 HB3 0.00 -0.00 -0.07 -0.04 2.02 1.91 3h3bB1 GLN 71 HG2 0.04 0.07 0.01 -0.04 2.40 2.48 3h3bB1 GLN 71 HG3 0.03 -0.05 -0.38 -0.04 2.39 1.95 3h3bB1 GLN 71 HE21 0.02 -0.04 -0.07 -0.04 6.97 6.84 3h3bB1 GLN 71 HE22 0.05 0.02 -0.07 -0.04 7.69 7.65 3h3bB1 VAL 72 H -0.01 0.32 0.13 -0.55 8.24 8.14 3h3bB1 VAL 72 HA -0.06 0.23 0.82 -0.75 4.13 4.37 3h3bB1 VAL 72 HB -0.07 0.03 -0.03 -0.04 2.12 2.00 3h3bB1 VAL 72 HG13 -0.03 0.01 -0.19 -0.04 0.97 0.72 3h3bB1 VAL 72 HG23 -0.02 -0.00 0.08 -0.04 0.95 0.96 3h3bB1 PRO 73 HA -0.09 0.09 0.52 -0.51 4.44 4.45 3h3bB1 PRO 73 HB2 -0.10 0.03 0.13 -0.04 2.28 2.31 3h3bB1 PRO 73 HB3 -0.07 0.02 0.02 -0.04 2.02 1.95 3h3bB1 PRO 73 HG2 -0.16 0.17 0.00 -0.04 2.03 2.01 3h3bB1 PRO 73 HG3 -0.09 -0.03 -0.04 -0.04 2.03 1.83 3h3bB1 PRO 73 HD2 -0.12 0.11 0.10 -0.04 3.68 3.72 3h3bB1 PRO 73 HD3 -0.07 0.25 -0.10 -0.04 3.65 3.69 3h3bB1 LEU 74 H -0.14 0.50 0.18 -0.55 8.37 8.37 3h3bB1 LEU 74 HA -0.14 0.23 0.78 -0.75 4.35 4.47 3h3bB1 LEU 74 HB2 -0.16 0.09 0.06 -0.04 1.64 1.58 3h3bB1 LEU 74 HB3 -0.14 -0.03 0.18 -0.04 1.64 1.60 3h3bB1 LEU 74 HG -0.13 -0.08 -0.29 -0.04 1.64 1.09 3h3bB1 LEU 74 HD13 -0.10 -0.01 -0.10 -0.04 0.93 0.68 3h3bB1 LEU 74 HD23 -0.16 0.03 -0.06 -0.04 0.89 0.66 3h3bB1 GLN 75 H -0.12 0.10 -0.33 -0.55 8.47 7.57 3h3bB1 GLN 75 HA -0.20 -0.05 0.25 -0.75 4.36 3.60 3h3bB1 GLN 75 HB2 -0.09 0.03 0.01 -0.04 2.15 2.06 3h3bB1 GLN 75 HB3 -0.10 0.06 0.02 -0.04 2.02 1.96 3h3bB1 GLN 75 HG2 -0.08 0.06 -0.01 -0.04 2.40 2.33 3h3bB1 GLN 75 HG3 -0.14 -0.03 -0.03 -0.04 2.39 2.15 3h3bB1 GLN 75 HE21 -0.05 -0.03 -0.04 -0.04 6.97 6.81 3h3bB1 GLN 75 HE22 -0.05 0.01 -0.06 -0.04 7.69 7.55 3h3bB1 ARG 76 H -0.10 0.06 -0.50 -0.55 8.46 7.37 3h3bB1 ARG 76 HA -0.07 0.12 0.61 -0.75 4.34 4.24 3h3bB1 ARG 76 HB2 -0.07 0.01 -0.08 -0.04 1.90 1.73 3h3bB1 ARG 76 HB3 -0.05 0.12 -0.27 -0.04 1.80 1.56 3h3bB1 ARG 76 HG2 -0.04 -0.03 0.03 -0.04 1.67 1.58 3h3bB1 ARG 76 HG3 -0.05 -0.10 -0.08 -0.04 1.67 1.40 3h3bB1 ARG 76 HD2 -0.03 -0.12 0.02 -0.04 3.22 3.05 3h3bB1 ARG 76 HD3 -0.04 0.46 0.17 -0.04 3.22 3.78 3h3bB1 LEU 77 H -0.12 0.29 -0.21 -0.55 8.37 7.78 3h3bB1 LEU 77 HA -0.07 0.05 0.32 -0.75 4.35 3.90 3h3bB1 LEU 77 HB2 -0.10 -0.03 -0.01 -0.04 1.64 1.46 3h3bB1 LEU 77 HB3 -0.13 0.05 0.07 -0.04 1.64 1.59 3h3bB1 LEU 77 HG -0.06 -0.00 -0.45 -0.04 1.64 1.08 3h3bB1 LEU 77 HD13 -0.05 -0.00 -0.31 -0.04 0.93 0.53 3h3bB1 LEU 77 HD23 -0.07 -0.03 -0.13 -0.04 0.89 0.62 3h3bB1 ARG 78 H -0.04 0.59 0.38 -0.55 8.46 8.84 3h3bB1 ARG 78 HA -0.04 0.31 0.72 -0.75 4.34 4.58 3h3bB1 ARG 78 HB2 -0.02 0.08 0.26 -0.04 1.90 2.18 3h3bB1 ARG 78 HB3 -0.01 -0.13 0.08 -0.04 1.80 1.70 3h3bB1 ARG 78 HG2 -0.02 -0.03 0.09 -0.04 1.67 1.67 3h3bB1 ARG 78 HG3 -0.04 0.07 -0.20 -0.04 1.67 1.46 3h3bB1 ARG 78 HD2 -0.02 -0.01 0.12 -0.04 3.22 3.27 3h3bB1 ARG 78 HD3 -0.02 -0.11 0.05 -0.04 3.22 3.10 3h3bB1 ILE 79 H -0.01 0.28 0.31 -0.55 8.25 8.28 3h3bB1 ILE 79 HA 0.02 0.37 1.11 -0.75 4.18 4.93 3h3bB1 ILE 79 HB 0.02 0.06 -0.10 -0.04 1.89 1.83 3h3bB1 ILE 79 HG12 0.02 -0.09 -0.33 -0.04 1.49 1.04 3h3bB1 ILE 79 HG13 0.03 0.09 -0.10 -0.04 1.21 1.19 3h3bB1 ILE 79 HG23 0.00 -0.02 0.09 -0.04 0.93 0.96 3h3bB1 ILE 79 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.77 3h3bB1 VAL 80 H 0.05 0.63 0.33 -0.55 8.24 8.70 3h3bB1 VAL 80 HA 0.03 0.21 1.05 -0.75 4.13 4.67 3h3bB1 VAL 80 HB 0.09 -0.00 0.20 -0.04 2.12 2.36 3h3bB1 VAL 80 HG13 0.09 0.00 -0.01 -0.04 0.97 1.01 3h3bB1 VAL 80 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.82 3h3bB1 ARG 81 H 0.03 0.68 0.35 -0.55 8.46 8.97 3h3bB1 ARG 81 HA 0.03 -0.04 0.46 -0.75 4.34 4.03 3h3bB1 ARG 81 HB2 0.02 0.15 0.38 -0.04 1.90 2.41 3h3bB1 ARG 81 HB3 0.01 -0.04 0.10 -0.04 1.80 1.83 3h3bB1 ARG 81 HG2 0.00 -0.03 -0.01 -0.04 1.67 1.59 3h3bB1 ARG 81 HG3 0.01 0.11 0.04 -0.04 1.67 1.78 3h3bB1 ARG 81 HD2 0.01 -0.05 0.04 -0.04 3.22 3.18 3h3bB1 ARG 81 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.20 3h3bB1 GLY 82 H 0.07 0.33 0.01 -0.55 8.43 8.29 3h3bB1 GLY 82 HA2 0.12 0.11 0.21 -0.51 4.01 3.94 3h3bB1 GLY 82 HA3 0.09 0.23 0.47 -0.51 4.01 4.29 3h3bB1 THR 83 H 0.04 0.65 0.20 -0.55 8.28 8.62 3h3bB1 THR 83 HA 0.03 0.08 0.45 -0.75 4.39 4.20 3h3bB1 THR 83 HB 0.02 0.01 -0.05 -0.04 4.32 4.26 3h3bB1 THR 83 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.05 3h3bB1 GLN 84 H 0.07 0.01 -0.04 -0.55 8.47 7.97 3h3bB1 GLN 84 HA 0.11 0.22 0.64 -0.75 4.36 4.58 3h3bB1 GLN 84 HB2 0.04 -0.22 0.01 -0.04 2.15 1.94 3h3bB1 GLN 84 HB3 0.25 0.05 -0.05 -0.04 2.02 2.23 3h3bB1 GLN 84 HG2 0.07 0.11 -0.01 -0.04 2.40 2.53 3h3bB1 GLN 84 HG3 0.03 -0.04 -0.22 -0.04 2.39 2.13 3h3bB1 GLN 84 HE21 -0.02 0.00 0.00 -0.04 6.97 6.91 3h3bB1 GLN 84 HE22 -0.01 -0.01 -0.06 -0.04 7.69 7.56 3h3bB1 LEU 85 H 0.18 0.20 -0.00 -0.55 8.37 8.20 3h3bB1 LEU 85 HA 0.25 0.28 0.77 -0.75 4.35 4.89 3h3bB1 LEU 85 HB2 0.05 0.02 -0.26 -0.04 1.64 1.41 3h3bB1 LEU 85 HB3 0.05 -0.13 -0.42 -0.04 1.64 1.11 3h3bB1 LEU 85 HG 0.08 0.04 -0.57 -0.04 1.64 1.14 3h3bB1 LEU 85 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.68 3h3bB1 LEU 85 HD23 0.09 0.01 -0.44 -0.04 0.89 0.51 3h3bB1 PHE 86 H 0.09 0.85 0.19 -0.55 8.34 8.91 3h3bB1 PHE 86 HA -0.29 0.09 0.71 -0.75 4.62 4.38 3h3bB1 PHE 86 HB2 -1.29 -0.00 -0.10 -0.04 3.15 1.71 3h3bB1 PHE 86 HB3 -0.27 0.09 -0.05 -0.04 3.06 2.79 3h3bB1 PHE 86 HD2 -0.36 0.02 -0.17 -0.04 7.28 6.73 3h3bB1 PHE 86 HE2 -0.05 -0.02 -0.08 -0.04 7.38 7.19 3h3bB1 PHE 86 HZ -0.02 0.02 -0.08 -0.04 7.32 7.20 3h3bB1 GLU 87 H -0.95 0.17 0.10 -0.55 8.60 7.37 3h3bB1 GLU 87 HA -0.28 0.07 0.31 -0.75 4.29 3.64 3h3bB1 GLU 87 HB2 0.07 -0.03 -0.37 -0.04 2.09 1.71 3h3bB1 GLU 87 HB3 0.21 0.04 0.26 -0.04 1.99 2.46 3h3bB1 GLU 87 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.27 3h3bB1 GLU 87 HG3 -0.03 0.04 0.05 -0.04 2.34 2.36 3h3bB1 ASP 88 H -0.12 0.10 -0.37 -0.55 8.40 7.46 3h3bB1 ASP 88 HA -0.05 0.03 0.20 -0.75 4.63 4.07 3h3bB1 ASP 88 HB2 -0.03 0.21 -0.03 -0.04 2.71 2.81 3h3bB1 ASP 88 HB3 -0.04 0.02 0.00 -0.04 2.70 2.63 3h3bB1 ASN 89 H -0.01 0.40 -0.63 -0.55 8.53 7.74 3h3bB1 ASN 89 HA -0.14 0.21 0.99 -0.75 4.76 5.06 3h3bB1 ASN 89 HB2 -0.54 0.05 -0.01 -0.04 2.88 2.34 3h3bB1 ASN 89 HB3 -0.45 -0.05 0.14 -0.04 2.79 2.39 3h3bB1 ASN 89 HD21 -0.07 -0.01 -0.11 -0.04 7.03 6.79 3h3bB1 ASN 89 HD22 -0.10 0.07 -0.05 -0.04 7.74 7.62 3h3bB1 TYR 90 H 0.09 0.43 -0.01 -0.55 8.29 8.25 3h3bB1 TYR 90 HA 0.05 -0.05 1.05 -0.75 4.56 4.86 3h3bB1 TYR 90 HB2 0.08 0.06 -0.04 -0.04 3.06 3.12 3h3bB1 TYR 90 HB3 0.05 0.12 -0.20 -0.04 2.98 2.91 3h3bB1 TYR 90 HD2 0.01 0.02 -0.38 -0.04 7.15 6.77 3h3bB1 TYR 90 HE2 -0.02 0.03 -0.18 -0.04 6.85 6.63 3h3bB1 ALA 91 H 0.20 0.39 0.21 -0.55 8.40 8.65 3h3bB1 ALA 91 HA 0.22 0.07 0.79 -0.75 4.34 4.66 3h3bB1 ALA 91 HB3 0.17 0.11 0.10 -0.04 1.41 1.74 3h3bB1 LEU 92 H 0.20 0.44 0.17 -0.55 8.37 8.63 3h3bB1 LEU 92 HA 0.08 0.23 0.91 -0.75 4.35 4.82 3h3bB1 LEU 92 HB2 0.11 0.05 -0.01 -0.04 1.64 1.74 3h3bB1 LEU 92 HB3 0.09 -0.00 0.16 -0.04 1.64 1.85 3h3bB1 LEU 92 HG -0.01 -0.04 -0.27 -0.04 1.64 1.28 3h3bB1 LEU 92 HD13 0.03 0.02 -0.06 -0.04 0.93 0.88 3h3bB1 LEU 92 HD23 0.17 0.00 -0.09 -0.04 0.89 0.93 3h3bB1 ALA 93 H -0.05 0.72 0.28 -0.55 8.40 8.80 3h3bB1 ALA 93 HA -0.13 0.28 1.03 -0.75 4.34 4.76 3h3bB1 ALA 93 HB3 -0.22 -0.03 -0.04 -0.04 1.41 1.08 3h3bB1 VAL 94 H -0.13 0.84 0.32 -0.55 8.24 8.71 3h3bB1 VAL 94 HA -0.10 0.32 1.06 -0.75 4.13 4.65 3h3bB1 VAL 94 HB -0.07 -0.05 0.26 -0.04 2.12 2.22 3h3bB1 VAL 94 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.83 3h3bB1 VAL 94 HG23 -0.01 -0.00 -0.17 -0.04 0.95 0.73 3h3bB1 LEU 95 H -0.14 0.61 0.29 -0.55 8.37 8.59 3h3bB1 LEU 95 HA -0.12 0.38 1.05 -0.75 4.35 4.90 3h3bB1 LEU 95 HB2 -0.13 -0.05 0.00 -0.04 1.64 1.42 3h3bB1 LEU 95 HB3 -0.11 0.04 -0.03 -0.04 1.64 1.50 3h3bB1 LEU 95 HG -0.12 -0.10 -0.43 -0.04 1.64 0.96 3h3bB1 LEU 95 HD13 0.09 -0.00 -0.13 -0.04 0.93 0.85 3h3bB1 LEU 95 HD23 -0.09 0.02 -0.13 -0.04 0.89 0.64 3h3bB1 ASP 96 H -0.14 0.54 0.31 -0.55 8.40 8.56 3h3bB1 ASP 96 HA -0.15 0.40 0.53 -0.75 4.63 4.66 3h3bB1 ASP 96 HB2 -0.86 -0.04 -0.08 -0.04 2.71 1.69 3h3bB1 ASP 96 HB3 -0.38 0.03 0.24 -0.04 2.70 2.55 3h3bB1 ASN 97 H -0.11 0.16 -0.13 -0.55 8.53 7.91 3h3bB1 ASN 97 HA -0.10 -0.10 0.69 -0.75 4.76 4.50 3h3bB1 ASN 97 HB2 -0.05 0.01 0.10 -0.04 2.88 2.91 3h3bB1 ASN 97 HB3 -0.03 0.03 0.11 -0.04 2.79 2.85 3h3bB1 ASN 97 HD21 -0.08 0.27 -0.09 -0.04 7.03 7.09 3h3bB1 ASN 97 HD22 -0.07 -0.01 -0.29 -0.04 7.74 7.33 3h3bB1 GLY 98 H -0.03 0.31 0.07 -0.55 8.43 8.23 3h3bB1 GLY 98 HA2 0.03 -0.04 0.16 -0.51 4.01 3.65 3h3bB1 GLY 98 HA3 0.01 0.14 0.50 -0.51 4.01 4.15 3h3bB1 ASP 99 H 0.01 0.71 0.38 -0.55 8.40 8.96 3h3bB1 ASP 99 HA 0.01 0.12 0.77 -0.75 4.63 4.77 3h3bB1 ASP 99 HB2 0.02 0.04 0.03 -0.04 2.71 2.76 3h3bB1 ASP 99 HB3 0.02 0.04 0.08 -0.04 2.70 2.79 3h3bB1 PRO 100 HA -0.00 -0.02 0.20 -0.51 4.44 4.11 3h3bB1 PRO 100 HB2 0.00 0.01 -0.10 -0.04 2.28 2.16 3h3bB1 PRO 100 HB3 -0.00 0.01 0.05 -0.04 2.02 2.03 3h3bB1 PRO 100 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 3h3bB1 PRO 100 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 3h3bB1 PRO 100 HD2 0.01 0.09 0.17 -0.04 3.68 3.91 3h3bB1 PRO 100 HD3 0.01 0.12 0.26 -0.04 3.65 3.99 3h3bB1 LEU 101 H -0.00 0.24 0.12 -0.55 8.37 8.18 3h3bB1 LEU 101 HA 0.01 0.01 0.55 -0.75 4.35 4.16 3h3bB1 LEU 101 HB2 0.01 0.14 -0.17 -0.04 1.64 1.58 3h3bB1 LEU 101 HB3 0.01 0.01 -0.06 -0.04 1.64 1.56 3h3bB1 LEU 101 HG 0.01 0.28 -0.08 -0.04 1.64 1.81 3h3bB1 LEU 101 HD13 0.01 -0.09 0.07 -0.04 0.93 0.88 3h3bB1 LEU 101 HD23 0.02 0.02 -0.05 -0.04 0.89 0.84 3h3bB1 ASN 102 H 0.00 0.04 0.10 -0.55 8.53 8.13 3h3bB1 ASN 102 HA -0.01 0.38 0.69 -0.75 4.76 5.07 3h3bB1 ASN 102 HB2 -0.00 -0.12 0.24 -0.04 2.88 2.96 3h3bB1 ASN 102 HB3 -0.00 0.05 0.13 -0.04 2.79 2.92 3h3bB1 ASN 102 HD21 0.01 0.01 0.02 -0.04 7.03 7.02 3h3bB1 ASN 102 HD22 0.00 0.03 0.04 -0.04 7.74 7.78 3h3bB1 ASN 103 H -0.00 0.10 0.17 -0.55 8.53 8.26 3h3bB1 ASN 103 HA -0.00 0.17 0.30 -0.75 4.76 4.47 3h3bB1 ASN 103 HB2 0.01 -0.03 0.09 -0.04 2.88 2.91 3h3bB1 ASN 103 HB3 0.01 0.05 0.14 -0.04 2.79 2.95 3h3bB1 ASN 103 HD21 -0.05 0.01 0.05 -0.04 7.03 7.00 3h3bB1 ASN 103 HD22 -0.03 0.02 0.04 -0.04 7.74 7.73 3h3bB1 THR 104 H 0.02 -0.06 -0.60 -0.55 8.28 7.09 3h3bB1 THR 104 HA 0.04 0.01 0.35 -0.75 4.39 4.04 3h3bB1 THR 104 HB 0.02 0.03 -0.14 -0.04 4.32 4.19 3h3bB1 THR 104 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 3h3bB1 THR 105 H 0.03 0.04 0.13 -0.55 8.28 7.94 3h3bB1 THR 105 HA 0.04 0.20 0.55 -0.75 4.39 4.43 3h3bB1 THR 105 HB 0.02 0.04 0.01 -0.04 4.32 4.35 3h3bB1 THR 105 HG23 0.02 0.01 0.04 -0.04 1.22 1.25 3h3bB1 PRO 106 HA 0.02 -0.06 0.32 -0.51 4.44 4.22 3h3bB1 PRO 106 HB2 0.02 -0.06 0.02 -0.04 2.28 2.22 3h3bB1 PRO 106 HB3 0.02 0.10 0.00 -0.04 2.02 2.10 3h3bB1 PRO 106 HG2 0.03 0.00 0.06 -0.04 2.03 2.08 3h3bB1 PRO 106 HG3 0.03 0.14 0.07 -0.04 2.03 2.22 3h3bB1 PRO 106 HD2 0.03 0.01 0.19 -0.04 3.68 3.87 3h3bB1 PRO 106 HD3 0.04 0.38 0.29 -0.04 3.65 4.31 3h3bB1 VAL 107 H 0.02 0.09 0.17 -0.55 8.24 7.97 3h3bB1 VAL 107 HA 0.01 0.18 0.87 -0.75 4.13 4.44 3h3bB1 VAL 107 HB 0.01 -0.14 0.05 -0.04 2.12 2.00 3h3bB1 VAL 107 HG13 0.01 -0.01 0.03 -0.04 0.97 0.96 3h3bB1 VAL 107 HG23 0.01 0.04 -0.00 -0.04 0.95 0.96 3h3bB1 THR 108 H 0.01 0.16 0.11 -0.55 8.28 8.01 3h3bB1 THR 108 HA 0.02 0.12 0.18 -0.75 4.39 3.95 3h3bB1 THR 108 HB 0.01 0.05 0.12 -0.04 4.32 4.46 3h3bB1 THR 108 HG23 0.01 -0.11 0.12 -0.04 1.22 1.21 3h3bB1 GLY 109 H 0.01 0.07 -0.01 -0.55 8.43 7.96 3h3bB1 GLY 109 HA2 0.02 0.19 0.62 -0.51 4.01 4.32 3h3bB1 GLY 109 HA3 0.01 -0.02 0.31 -0.51 4.01 3.81 3h3bB1 ALA 110 H 0.02 0.25 -0.53 -0.55 8.40 7.59 3h3bB1 ALA 110 HA 0.01 0.22 0.75 -0.75 4.34 4.57 3h3bB1 ALA 110 HB3 0.01 -0.03 -0.08 -0.04 1.41 1.26 3h3bB1 SER 111 H 0.02 0.31 0.10 -0.55 8.46 8.34 3h3bB1 SER 111 HA 0.02 0.08 0.43 -0.75 4.49 4.26 3h3bB1 SER 111 HB2 0.02 0.10 0.13 -0.04 3.95 4.16 3h3bB1 SER 111 HB3 0.02 0.19 0.03 -0.04 3.93 4.13 3h3bB1 PRO 112 HA 0.02 -0.07 0.51 -0.51 4.44 4.39 3h3bB1 PRO 112 HB2 0.01 0.10 -0.05 -0.04 2.28 2.30 3h3bB1 PRO 112 HB3 0.02 0.00 0.04 -0.04 2.02 2.04 3h3bB1 PRO 112 HG2 0.01 0.02 0.13 -0.04 2.03 2.15 3h3bB1 PRO 112 HG3 0.01 -0.00 0.12 -0.04 2.03 2.12 3h3bB1 PRO 112 HD2 0.01 0.00 0.24 -0.04 3.68 3.89 3h3bB1 PRO 112 HD3 0.01 0.22 0.24 -0.04 3.65 4.08 3h3bB1 GLY 113 H 0.02 -0.02 0.19 -0.55 8.43 8.08 3h3bB1 GLY 113 HA2 0.02 0.16 0.53 -0.51 4.01 4.22 3h3bB1 GLY 113 HA3 0.03 -0.13 0.37 -0.51 4.01 3.77 3h3bB1 GLY 114 H 0.02 0.48 0.14 -0.55 8.43 8.53 3h3bB1 GLY 114 HA2 0.01 0.09 0.22 -0.51 4.01 3.82 3h3bB1 GLY 114 HA3 0.01 0.07 0.56 -0.51 4.01 4.14 3h3bB1 LEU 115 H -0.00 0.29 0.06 -0.55 8.37 8.18 3h3bB1 LEU 115 HA 0.02 0.15 0.50 -0.75 4.35 4.27 3h3bB1 LEU 115 HB2 -0.00 -0.02 -0.04 -0.04 1.64 1.54 3h3bB1 LEU 115 HB3 0.00 -0.07 0.01 -0.04 1.64 1.54 3h3bB1 LEU 115 HG 0.05 -0.02 -0.40 -0.04 1.64 1.22 3h3bB1 LEU 115 HD13 0.02 0.01 -0.29 -0.04 0.93 0.63 3h3bB1 LEU 115 HD23 0.02 -0.03 -0.18 -0.04 0.89 0.66 3h3bB1 ARG 116 H 0.04 0.60 0.36 -0.55 8.46 8.90 3h3bB1 ARG 116 HA 0.03 0.32 0.54 -0.75 4.34 4.48 3h3bB1 ARG 116 HB2 0.06 0.00 0.17 -0.04 1.90 2.08 3h3bB1 ARG 116 HB3 0.07 -0.05 0.05 -0.04 1.80 1.83 3h3bB1 ARG 116 HG2 0.03 0.07 -0.09 -0.04 1.67 1.63 3h3bB1 ARG 116 HG3 0.03 0.15 -0.18 -0.04 1.67 1.63 3h3bB1 ARG 116 HD2 0.03 0.03 -0.01 -0.04 3.22 3.23 3h3bB1 ARG 116 HD3 0.04 -0.09 0.03 -0.04 3.22 3.15 3h3bB1 GLU 117 H 0.08 0.31 0.29 -0.55 8.60 8.73 3h3bB1 GLU 117 HA 0.19 0.18 0.72 -0.75 4.29 4.62 3h3bB1 GLU 117 HB2 0.19 0.10 -0.05 -0.04 2.09 2.29 3h3bB1 GLU 117 HB3 0.28 0.13 0.17 -0.04 1.99 2.53 3h3bB1 GLU 117 HG2 0.12 -0.02 -0.15 -0.04 2.34 2.24 3h3bB1 GLU 117 HG3 0.09 -0.08 0.01 -0.04 2.34 2.31 3h3bB1 LEU 118 H 0.27 0.31 0.13 -0.55 8.37 8.52 3h3bB1 LEU 118 HA 0.08 0.03 0.79 -0.75 4.35 4.50 3h3bB1 LEU 118 HB2 0.45 0.06 0.15 -0.04 1.64 2.27 3h3bB1 LEU 118 HB3 0.23 0.01 -0.06 -0.04 1.64 1.78 3h3bB1 LEU 118 HG 0.14 -0.02 -0.11 -0.04 1.64 1.60 3h3bB1 LEU 118 HD13 0.26 0.00 -0.06 -0.04 0.93 1.10 3h3bB1 LEU 118 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.85 3h3bB1 GLN 119 H -0.04 0.28 0.08 -0.55 8.47 8.25 3h3bB1 GLN 119 HA -0.07 0.16 0.60 -0.75 4.36 4.29 3h3bB1 GLN 119 HB2 -0.11 -0.07 0.21 -0.04 2.15 2.13 3h3bB1 GLN 119 HB3 -0.08 0.01 -0.02 -0.04 2.02 1.90 3h3bB1 GLN 119 HG2 0.05 0.04 -0.40 -0.04 2.40 2.05 3h3bB1 GLN 119 HG3 -0.01 -0.01 -0.12 -0.04 2.39 2.21 3h3bB1 GLN 119 HE21 0.01 -0.03 -0.12 -0.04 6.97 6.79 3h3bB1 GLN 119 HE22 0.05 0.04 -0.20 -0.04 7.69 7.53 3h3bB1 LEU 120 H -1.33 0.36 -0.08 -0.55 8.37 6.76 3h3bB1 LEU 120 HA -0.55 0.25 0.71 -0.75 4.35 4.00 3h3bB1 LEU 120 HB2 -2.15 0.05 0.02 -0.04 1.64 -0.49 3h3bB1 LEU 120 HB3 -0.68 0.05 0.07 -0.04 1.64 1.04 3h3bB1 LEU 120 HG -0.35 -0.15 -0.49 -0.04 1.64 0.61 3h3bB1 LEU 120 HD13 0.03 0.00 -0.12 -0.04 0.93 0.80 3h3bB1 LEU 120 HD23 -0.19 0.03 -0.11 -0.04 0.89 0.58 3h3bB1 ARG 121 H -0.49 0.12 -0.21 -0.55 8.46 7.33 3h3bB1 ARG 121 HA -0.31 0.08 0.23 -0.75 4.34 3.58 3h3bB1 ARG 121 HB2 -0.14 -0.11 0.02 -0.04 1.90 1.63 3h3bB1 ARG 121 HB3 -0.14 0.02 0.06 -0.04 1.80 1.69 3h3bB1 ARG 121 HG2 -0.02 -0.03 -0.09 -0.04 1.67 1.49 3h3bB1 ARG 121 HG3 0.08 0.37 0.11 -0.04 1.67 2.19 3h3bB1 ARG 121 HD2 0.01 0.04 0.02 -0.04 3.22 3.25 3h3bB1 ARG 121 HD3 -0.03 -0.08 0.01 -0.04 3.22 3.07 3h3bB1 SER 122 H -0.23 0.11 -0.20 -0.55 8.46 7.60 3h3bB1 SER 122 HA -0.06 0.10 0.59 -0.75 4.49 4.37 3h3bB1 SER 122 HB2 -0.11 0.09 -0.24 -0.04 3.95 3.65 3h3bB1 SER 122 HB3 -0.06 -0.08 -0.04 -0.04 3.93 3.70 3h3bB1 LEU 123 H -0.20 0.14 -0.39 -0.55 8.37 7.37 3h3bB1 LEU 123 HA -0.05 0.06 0.52 -0.75 4.35 4.12 3h3bB1 LEU 123 HB2 -0.17 -0.03 -0.01 -0.04 1.64 1.39 3h3bB1 LEU 123 HB3 -0.09 0.04 0.07 -0.04 1.64 1.62 3h3bB1 LEU 123 HG 0.03 0.00 -0.31 -0.04 1.64 1.32 3h3bB1 LEU 123 HD13 -0.00 0.01 -0.30 -0.04 0.93 0.60 3h3bB1 LEU 123 HD23 0.10 -0.04 -0.13 -0.04 0.89 0.78 3h3bB1 THR 124 H -0.00 0.42 0.45 -0.55 8.28 8.60 3h3bB1 THR 124 HA 0.01 0.17 0.94 -0.75 4.39 4.76 3h3bB1 THR 124 HB 0.01 -0.06 0.11 -0.04 4.32 4.35 3h3bB1 THR 124 HG23 -0.00 0.04 -0.19 -0.04 1.22 1.04 3h3bB1 GLU 125 H 0.03 0.29 0.34 -0.55 8.60 8.71 3h3bB1 GLU 125 HA 0.08 0.53 1.00 -0.75 4.29 5.15 3h3bB1 GLU 125 HB2 0.05 -0.03 0.12 -0.04 2.09 2.19 3h3bB1 GLU 125 HB3 0.08 -0.11 -0.04 -0.04 1.99 1.88 3h3bB1 GLU 125 HG2 0.12 0.12 0.02 -0.04 2.34 2.56 3h3bB1 GLU 125 HG3 0.06 0.02 -0.29 -0.04 2.34 2.09 3h3bB1 ILE 126 H 0.13 0.62 0.15 -0.55 8.25 8.60 3h3bB1 ILE 126 HA 0.12 0.23 0.79 -0.75 4.18 4.57 3h3bB1 ILE 126 HB 0.26 -0.02 -0.03 -0.04 1.89 2.07 3h3bB1 ILE 126 HG12 0.12 -0.02 -0.01 -0.04 1.49 1.54 3h3bB1 ILE 126 HG13 0.07 0.00 -0.44 -0.04 1.21 0.81 3h3bB1 ILE 126 HG23 0.29 -0.01 -0.25 -0.04 0.93 0.92 3h3bB1 ILE 126 HD13 0.08 -0.01 -0.17 -0.04 0.88 0.74 3h3bB1 LEU 127 H 0.09 0.53 0.17 -0.55 8.37 8.61 3h3bB1 LEU 127 HA 0.08 -0.04 0.37 -0.75 4.35 4.00 3h3bB1 LEU 127 HB2 0.01 0.24 0.30 -0.04 1.64 2.15 3h3bB1 LEU 127 HB3 -0.07 -0.05 0.05 -0.04 1.64 1.54 3h3bB1 LEU 127 HG 0.00 0.02 -0.06 -0.04 1.64 1.56 3h3bB1 LEU 127 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.84 3h3bB1 LEU 127 HD23 -0.17 -0.01 -0.03 -0.04 0.89 0.63 3h3bB1 LYS 128 H 0.09 0.31 -0.04 -0.55 8.42 8.23 3h3bB1 LYS 128 HA 0.05 0.00 0.70 -0.75 4.32 4.31 3h3bB1 LYS 128 HB2 0.03 0.00 -0.14 -0.04 1.87 1.71 3h3bB1 LYS 128 HB3 0.04 0.00 0.09 -0.04 1.79 1.88 3h3bB1 LYS 128 HG2 0.01 -0.00 -0.12 -0.04 1.46 1.31 3h3bB1 LYS 128 HG3 0.01 0.00 0.10 -0.04 1.46 1.53 3h3bB1 LYS 128 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 3h3bB1 LYS 128 HD3 0.02 0.15 -0.05 -0.04 1.68 1.76 3h3bB1 LYS 128 HE2 0.00 0.01 -0.04 -0.04 2.99 2.91 3h3bB1 LYS 128 HE3 -0.00 -0.07 0.00 -0.04 2.99 2.88 3h3bB1 GLY 129 H -0.01 -0.03 0.02 -0.55 8.43 7.87 3h3bB1 GLY 129 HA2 -0.06 0.14 0.37 -0.51 4.01 3.95 3h3bB1 GLY 129 HA3 0.06 0.06 0.64 -0.51 4.01 4.27 3h3bB1 GLY 130 H -0.13 0.42 0.54 -0.55 8.43 8.72 3h3bB1 GLY 130 HA2 0.06 0.21 0.84 -0.51 4.01 4.62 3h3bB1 GLY 130 HA3 -0.02 -0.02 0.49 -0.51 4.01 3.95 3h3bB1 VAL 131 H 0.34 0.70 0.28 -0.55 8.24 9.01 3h3bB1 VAL 131 HA 0.10 0.18 1.02 -0.75 4.13 4.68 3h3bB1 VAL 131 HB -0.16 -0.02 0.16 -0.04 2.12 2.06 3h3bB1 VAL 131 HG13 -0.92 -0.01 -0.19 -0.04 0.97 -0.19 3h3bB1 VAL 131 HG23 0.16 0.01 -0.14 -0.04 0.95 0.94 3h3bB1 LEU 132 H -0.13 0.81 0.30 -0.55 8.37 8.81 3h3bB1 LEU 132 HA -0.38 0.25 0.96 -0.75 4.35 4.42 3h3bB1 LEU 132 HB2 -1.60 -0.02 -0.06 -0.04 1.64 -0.08 3h3bB1 LEU 132 HB3 -0.38 -0.04 0.24 -0.04 1.64 1.41 3h3bB1 LEU 132 HG -0.28 -0.04 -0.18 -0.04 1.64 1.10 3h3bB1 LEU 132 HD13 -0.45 0.05 0.01 -0.04 0.93 0.50 3h3bB1 LEU 132 HD23 -0.27 -0.02 -0.08 -0.04 0.89 0.48 3h3bB1 ILE 133 H -0.22 0.63 0.24 -0.55 8.25 8.36 3h3bB1 ILE 133 HA -0.14 0.24 1.01 -0.75 4.18 4.53 3h3bB1 ILE 133 HB -0.18 -0.08 0.18 -0.04 1.89 1.77 3h3bB1 ILE 133 HG12 -0.13 0.04 -0.06 -0.04 1.49 1.30 3h3bB1 ILE 133 HG13 -0.33 -0.11 -0.58 -0.04 1.21 0.15 3h3bB1 ILE 133 HG23 -0.04 0.01 -0.05 -0.04 0.93 0.81 3h3bB1 ILE 133 HD13 -0.31 0.01 -0.09 -0.04 0.88 0.45 3h3bB1 GLN 134 H -0.11 0.70 0.28 -0.55 8.47 8.79 3h3bB1 GLN 134 HA -0.08 0.06 1.02 -0.75 4.36 4.61 3h3bB1 GLN 134 HB2 -0.09 -0.02 0.03 -0.04 2.15 2.02 3h3bB1 GLN 134 HB3 -0.07 0.01 0.01 -0.04 2.02 1.93 3h3bB1 GLN 134 HG2 -0.14 -0.03 -0.48 -0.04 2.40 1.71 3h3bB1 GLN 134 HG3 -0.11 -0.00 -0.10 -0.04 2.39 2.14 3h3bB1 GLN 134 HE21 -0.06 -0.03 -0.27 -0.04 6.97 6.56 3h3bB1 GLN 134 HE22 -0.11 0.26 -0.32 -0.04 7.69 7.48 3h3bB1 ARG 135 H -0.05 0.15 0.15 -0.55 8.46 8.15 3h3bB1 ARG 135 HA -0.04 0.08 0.29 -0.75 4.34 3.92 3h3bB1 ARG 135 HB2 -0.07 -0.00 -0.02 -0.04 1.90 1.76 3h3bB1 ARG 135 HB3 -0.05 0.07 0.16 -0.04 1.80 1.94 3h3bB1 ARG 135 HG2 -0.03 0.06 0.02 -0.04 1.67 1.67 3h3bB1 ARG 135 HG3 -0.05 -0.10 -0.11 -0.04 1.67 1.38 3h3bB1 ARG 135 HD2 -0.03 0.04 0.00 -0.04 3.22 3.20 3h3bB1 ARG 135 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.15 3h3bB1 ASN 136 H -0.04 0.20 -0.11 -0.55 8.53 8.03 3h3bB1 ASN 136 HA -0.04 0.18 0.80 -0.75 4.76 4.94 3h3bB1 ASN 136 HB2 -0.02 0.06 0.06 -0.04 2.88 2.94 3h3bB1 ASN 136 HB3 -0.02 0.10 -0.00 -0.04 2.79 2.83 3h3bB1 ASN 136 HD21 -0.07 0.32 -0.16 -0.04 7.03 7.08 3h3bB1 ASN 136 HD22 -0.04 0.02 -0.25 -0.04 7.74 7.42 3h3bB1 PRO 137 HA -0.02 0.02 0.17 -0.51 4.44 4.10 3h3bB1 PRO 137 HB2 -0.01 0.20 -0.29 -0.04 2.28 2.14 3h3bB1 PRO 137 HB3 -0.01 -0.08 -0.08 -0.04 2.02 1.81 3h3bB1 PRO 137 HG2 -0.01 0.12 -0.52 -0.04 2.03 1.58 3h3bB1 PRO 137 HG3 -0.01 -0.01 -0.16 -0.04 2.03 1.80 3h3bB1 PRO 137 HD2 -0.02 0.27 -0.21 -0.04 3.68 3.68 3h3bB1 PRO 137 HD3 -0.03 0.22 -0.21 -0.04 3.65 3.58 3h3bB1 GLN 138 H -0.01 0.19 -0.25 -0.55 8.47 7.86 3h3bB1 GLN 138 HA -0.02 0.06 0.61 -0.75 4.36 4.25 3h3bB1 GLN 138 HB2 0.01 0.16 -0.28 -0.04 2.15 1.99 3h3bB1 GLN 138 HB3 0.01 -0.04 -0.02 -0.04 2.02 1.93 3h3bB1 GLN 138 HG2 0.00 -0.06 -0.12 -0.04 2.40 2.18 3h3bB1 GLN 138 HG3 0.00 0.01 -0.15 -0.04 2.39 2.21 3h3bB1 GLN 138 HE21 0.02 0.25 -0.42 -0.04 6.97 6.78 3h3bB1 GLN 138 HE22 0.01 0.56 -0.21 -0.04 7.69 8.01 3h3bB1 LEU 139 H -0.01 0.17 -0.31 -0.55 8.37 7.68 3h3bB1 LEU 139 HA 0.02 0.15 0.38 -0.75 4.35 4.15 3h3bB1 LEU 139 HB2 0.01 -0.03 -0.10 -0.04 1.64 1.48 3h3bB1 LEU 139 HB3 -0.00 0.07 0.04 -0.04 1.64 1.70 3h3bB1 LEU 139 HG 0.06 0.01 -0.28 -0.04 1.64 1.38 3h3bB1 LEU 139 HD13 0.11 0.01 -0.32 -0.04 0.93 0.69 3h3bB1 LEU 139 HD23 0.05 -0.03 -0.11 -0.04 0.89 0.75 3h3bB1 CYS 140 H 0.00 0.63 0.37 -0.55 8.50 8.96 3h3bB1 CYS 140 HA -0.20 0.13 0.87 -0.75 4.58 4.63 3h3bB1 CYS 140 HB2 -0.37 0.10 0.10 -0.04 2.97 2.76 3h3bB1 CYS 140 HB3 -1.33 -0.07 0.04 -0.04 2.97 1.57 3h3bB1 TYR 141 H -0.29 0.14 0.11 -0.55 8.29 7.70 3h3bB1 TYR 141 HA -0.06 -0.02 0.29 -0.75 4.56 4.02 3h3bB1 TYR 141 HB2 0.00 0.23 -0.06 -0.04 3.06 3.20 3h3bB1 TYR 141 HB3 -0.13 0.41 0.14 -0.04 2.98 3.36 3h3bB1 TYR 141 HD2 0.01 0.10 -0.20 -0.04 7.15 7.02 3h3bB1 TYR 141 HE2 0.03 0.03 -0.13 -0.04 6.85 6.74 3h3bB1 GLN 142 H 0.08 0.17 -0.38 -0.55 8.47 7.79 3h3bB1 GLN 142 HA 0.28 0.14 0.50 -0.75 4.36 4.52 3h3bB1 GLN 142 HB2 0.15 0.02 -0.12 -0.04 2.15 2.16 3h3bB1 GLN 142 HB3 0.33 -0.01 0.02 -0.04 2.02 2.31 3h3bB1 GLN 142 HG2 0.10 -0.01 -0.07 -0.04 2.40 2.37 3h3bB1 GLN 142 HG3 0.16 0.07 -0.13 -0.04 2.39 2.45 3h3bB1 GLN 142 HE21 -0.01 0.08 0.01 -0.04 6.97 7.01 3h3bB1 GLN 142 HE22 0.01 0.03 -0.00 -0.04 7.69 7.68 3h3bB1 ASP 143 H 0.06 0.07 -0.13 -0.55 8.40 7.85 3h3bB1 ASP 143 HA 0.15 0.17 0.48 -0.75 4.63 4.67 3h3bB1 ASP 143 HB2 0.03 0.04 0.13 -0.04 2.71 2.87 3h3bB1 ASP 143 HB3 0.05 -0.00 0.02 -0.04 2.70 2.72 3h3bB1 THR 144 H -0.04 0.19 -0.75 -0.55 8.28 7.13 3h3bB1 THR 144 HA -0.06 0.18 0.87 -0.75 4.39 4.62 3h3bB1 THR 144 HB -0.09 0.06 0.17 -0.04 4.32 4.42 3h3bB1 THR 144 HG23 0.06 -0.06 -0.06 -0.04 1.22 1.12 3h3bB1 ILE 145 H -0.24 0.27 -0.17 -0.55 8.25 7.56 3h3bB1 ILE 145 HA -0.65 0.08 0.50 -0.75 4.18 3.36 3h3bB1 ILE 145 HB -1.39 0.07 0.15 -0.04 1.89 0.69 3h3bB1 ILE 145 HG12 -0.74 0.27 0.19 -0.04 1.49 1.17 3h3bB1 ILE 145 HG13 -2.05 -0.08 -0.00 -0.04 1.21 -0.96 3h3bB1 ILE 145 HG23 -1.63 -0.03 -0.21 -0.04 0.93 -0.98 3h3bB1 ILE 145 HD13 -1.61 0.00 -0.27 -0.04 0.88 -1.04 3h3bB1 LEU 146 H -0.44 0.22 0.11 -0.55 8.37 7.71 3h3bB1 LEU 146 HA -0.13 0.11 0.69 -0.75 4.35 4.26 3h3bB1 LEU 146 HB2 -0.14 0.11 0.12 -0.04 1.64 1.69 3h3bB1 LEU 146 HB3 -0.16 0.04 0.24 -0.04 1.64 1.72 3h3bB1 LEU 146 HG -0.03 -0.21 -0.02 -0.04 1.64 1.34 3h3bB1 LEU 146 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 3h3bB1 LEU 146 HD23 -0.04 0.03 0.02 -0.04 0.89 0.86 3h3bB1 TRP 147 H 0.02 0.38 0.05 -0.55 7.97 7.87 3h3bB1 TRP 147 HA -0.13 0.10 0.23 -0.75 4.62 4.07 3h3bB1 TRP 147 HB2 0.06 -0.01 0.06 -0.04 3.23 3.30 3h3bB1 TRP 147 HB3 -0.09 0.01 -0.01 -0.04 3.23 3.09 3h3bB1 TRP 147 HD1 -0.01 0.02 0.08 -0.04 7.22 7.27 3h3bB1 TRP 147 HE1 -0.06 0.35 0.10 -0.04 10.20 10.55 3h3bB1 TRP 147 HE3 -0.05 -0.01 -0.07 -0.04 7.59 7.43 3h3bB1 TRP 147 HZ2 0.00 -0.05 0.05 -0.04 7.44 7.41 3h3bB1 TRP 147 HZ3 0.23 0.00 -0.09 -0.04 7.13 7.23 3h3bB1 TRP 147 HH2 0.45 -0.02 -0.06 -0.04 7.19 7.51 3h3bB1 LYS 148 H 0.21 0.09 -0.14 -0.55 8.42 8.02 3h3bB1 LYS 148 HA 0.54 0.11 0.39 -0.75 4.32 4.60 3h3bB1 LYS 148 HB2 0.19 0.06 0.07 -0.04 1.87 2.15 3h3bB1 LYS 148 HB3 0.25 -0.01 0.07 -0.04 1.79 2.05 3h3bB1 LYS 148 HG2 0.12 -0.03 0.00 -0.04 1.46 1.52 3h3bB1 LYS 148 HG3 0.09 -0.02 -0.12 -0.04 1.46 1.37 3h3bB1 LYS 148 HD2 0.06 -0.01 -0.05 -0.04 1.69 1.65 3h3bB1 LYS 148 HD3 0.07 0.05 -0.12 -0.04 1.68 1.64 3h3bB1 LYS 148 HE2 0.09 0.03 -0.00 -0.04 2.99 3.07 3h3bB1 LYS 148 HE3 0.09 -0.02 -0.00 -0.04 2.99 3.01 3h3bB1 ASP 149 H 0.02 0.20 -0.45 -0.55 8.40 7.62 3h3bB1 ASP 149 HA 0.04 0.08 0.60 -0.75 4.63 4.59 3h3bB1 ASP 149 HB2 -0.05 0.20 0.14 -0.04 2.71 2.96 3h3bB1 ASP 149 HB3 -0.02 0.05 -0.03 -0.04 2.70 2.65 3h3bB1 ILE 150 H -0.09 0.21 -0.24 -0.55 8.25 7.58 3h3bB1 ILE 150 HA -0.01 0.26 0.28 -0.75 4.18 3.96 3h3bB1 ILE 150 HB -0.16 0.06 0.02 -0.04 1.89 1.77 3h3bB1 ILE 150 HG12 -0.01 0.15 -0.15 -0.04 1.49 1.43 3h3bB1 ILE 150 HG13 -0.08 -0.03 -0.08 -0.04 1.21 0.98 3h3bB1 ILE 150 HG23 0.00 -0.06 -0.44 -0.04 0.93 0.38 3h3bB1 ILE 150 HD13 -0.04 -0.04 -0.13 -0.04 0.88 0.62 3h3bB1 PHE 151 H -0.12 0.16 -0.21 -0.55 8.34 7.61 3h3bB1 PHE 151 HA 0.13 0.00 0.53 -0.75 4.62 4.52 3h3bB1 PHE 151 HB2 0.09 0.07 0.04 -0.04 3.15 3.30 3h3bB1 PHE 151 HB3 0.09 0.04 0.04 -0.04 3.06 3.18 3h3bB1 PHE 151 HD2 0.12 0.02 -0.02 -0.04 7.28 7.36 3h3bB1 PHE 151 HE2 0.14 -0.06 -0.19 -0.04 7.38 7.23 3h3bB1 PHE 151 HZ 0.10 -0.02 -0.06 -0.04 7.32 7.30 3h3bB1 HIS 152 H 0.33 0.52 0.27 -0.55 8.41 9.00 3h3bB1 HIS 152 HA 0.09 0.12 0.59 -0.75 4.63 4.67 3h3bB1 HIS 152 HB2 0.09 0.01 0.04 -0.04 3.26 3.36 3h3bB1 HIS 152 HB3 0.09 0.06 0.18 -0.04 3.20 3.49 3h3bB1 HIS 152 HD2 0.04 0.08 0.05 -0.04 6.97 7.11 3h3bB1 HIS 152 HE1 0.03 0.03 0.04 -0.04 7.75 7.80 3h3bB1 LYS 153 H -0.65 0.12 0.19 -0.55 8.42 7.53 3h3bB1 LYS 153 HA -0.04 0.16 0.38 -0.75 4.32 4.07 3h3bB1 LYS 153 HB2 -0.09 0.00 0.03 -0.04 1.87 1.77 3h3bB1 LYS 153 HB3 -0.13 0.06 0.14 -0.04 1.79 1.82 3h3bB1 LYS 153 HG2 -0.75 -0.01 0.18 -0.04 1.46 0.85 3h3bB1 LYS 153 HG3 -0.34 -0.07 0.07 -0.04 1.46 1.08 3h3bB1 LYS 153 HD2 -0.07 -0.00 0.01 -0.04 1.69 1.59 3h3bB1 LYS 153 HD3 -0.12 0.04 0.05 -0.04 1.68 1.61 3h3bB1 LYS 153 HE2 -0.10 0.02 0.05 -0.04 2.99 2.91 3h3bB1 LYS 153 HE3 0.00 -0.03 0.02 -0.04 2.99 2.95 3h3bB1 ASN 154 H 0.21 0.03 -0.17 -0.55 8.53 8.05 3h3bB1 ASN 154 HA 0.07 0.15 0.53 -0.75 4.76 4.76 3h3bB1 ASN 154 HB2 0.33 0.00 0.04 -0.04 2.88 3.22 3h3bB1 ASN 154 HB3 0.11 -0.01 0.11 -0.04 2.79 2.96 3h3bB1 ASN 154 HD21 0.09 -0.01 0.00 -0.04 7.03 7.08 3h3bB1 ASN 154 HD22 0.10 0.00 0.02 -0.04 7.74 7.82 3h3bB1 ASN 155 H 0.17 0.35 -0.48 -0.55 8.53 8.03 3h3bB1 ASN 155 HA 0.06 0.00 0.57 -0.75 4.76 4.63 3h3bB1 ASN 155 HB2 0.18 0.08 0.14 -0.04 2.88 3.24 3h3bB1 ASN 155 HB3 0.05 0.09 0.11 -0.04 2.79 2.99 3h3bB1 ASN 155 HD21 0.13 0.34 -0.30 -0.04 7.03 7.16 3h3bB1 ASN 155 HD22 0.33 0.19 -0.11 -0.04 7.74 8.10 3h3bB1 GLN 156 H -0.00 0.15 0.31 -0.55 8.47 8.38 3h3bB1 GLN 156 HA -0.03 0.17 0.50 -0.75 4.36 4.25 3h3bB1 GLN 156 HB2 -0.02 -0.05 0.08 -0.04 2.15 2.12 3h3bB1 GLN 156 HB3 -0.02 -0.02 0.15 -0.04 2.02 2.09 3h3bB1 GLN 156 HG2 0.01 0.15 0.20 -0.04 2.40 2.72 3h3bB1 GLN 156 HG3 -0.00 -0.06 0.08 -0.04 2.39 2.37 3h3bB1 GLN 156 HE21 0.02 -0.07 0.01 -0.04 6.97 6.88 3h3bB1 GLN 156 HE22 0.03 0.14 0.11 -0.04 7.69 7.93 3h3bB1 LEU 157 H -0.08 0.01 -0.29 -0.55 8.37 7.47 3h3bB1 LEU 157 HA -0.14 0.26 0.82 -0.75 4.35 4.55 3h3bB1 LEU 157 HB2 -0.10 -0.21 0.15 -0.04 1.64 1.44 3h3bB1 LEU 157 HB3 -0.18 0.05 0.24 -0.04 1.64 1.71 3h3bB1 LEU 157 HG -0.07 -0.04 -0.33 -0.04 1.64 1.16 3h3bB1 LEU 157 HD13 -0.06 0.00 -0.01 -0.04 0.93 0.83 3h3bB1 LEU 157 HD23 -0.11 0.03 0.00 -0.04 0.89 0.77 3h3bB1 ALA 158 H -0.22 0.32 -0.39 -0.55 8.40 7.56 3h3bB1 ALA 158 HA -1.07 0.17 0.29 -0.75 4.34 2.98 3h3bB1 ALA 158 HB3 -0.46 0.04 0.08 -0.04 1.41 1.03 3h3bB1 LEU 159 H -0.34 0.56 0.07 -0.55 8.37 8.12 3h3bB1 LEU 159 HA -0.10 0.12 0.47 -0.75 4.35 4.08 3h3bB1 LEU 159 HB2 -0.14 -0.09 0.01 -0.04 1.64 1.38 3h3bB1 LEU 159 HB3 -0.01 -0.00 -0.04 -0.04 1.64 1.55 3h3bB1 LEU 159 HG -0.25 0.10 -0.12 -0.04 1.64 1.33 3h3bB1 LEU 159 HD13 -0.35 -0.01 -0.04 -0.04 0.93 0.49 3h3bB1 LEU 159 HD23 -0.10 0.01 -0.15 -0.04 0.89 0.60 3h3bB1 THR 160 H 0.05 0.24 0.15 -0.55 8.28 8.17 3h3bB1 THR 160 HA 0.08 0.18 0.87 -0.75 4.39 4.77 3h3bB1 THR 160 HB 0.11 0.01 0.15 -0.04 4.32 4.54 3h3bB1 THR 160 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.09 3h3bB1 LEU 161 H -0.02 0.67 0.15 -0.55 8.37 8.61 3h3bB1 LEU 161 HA -0.01 0.15 0.79 -0.75 4.35 4.52 3h3bB1 LEU 161 HB2 0.09 -0.02 -0.03 -0.04 1.64 1.64 3h3bB1 LEU 161 HB3 -0.14 -0.08 0.23 -0.04 1.64 1.62 3h3bB1 LEU 161 HG 0.05 0.04 0.01 -0.04 1.64 1.70 3h3bB1 LEU 161 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 3h3bB1 LEU 161 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.80 3h3bB1 ILE 162 H -0.06 0.24 0.00 -0.55 8.25 7.89 3h3bB1 ILE 162 HA -0.14 0.20 1.09 -0.75 4.18 4.58 3h3bB1 ILE 162 HB -0.08 0.00 0.03 -0.04 1.89 1.80 3h3bB1 ILE 162 HG12 -0.42 0.01 -0.15 -0.04 1.49 0.88 3h3bB1 ILE 162 HG13 -0.29 -0.15 -0.42 -0.04 1.21 0.31 3h3bB1 ILE 162 HG23 -0.04 0.01 -0.24 -0.04 0.93 0.61 3h3bB1 ILE 162 HD13 -0.84 0.02 -0.08 -0.04 0.88 -0.05 3h3bB1 ASP 163 H -0.08 0.96 0.45 -0.55 8.40 9.18 3h3bB1 ASP 163 HA -0.03 0.04 0.78 -0.75 4.63 4.66 3h3bB1 ASP 163 HB2 -0.05 0.03 0.24 -0.04 2.71 2.88 3h3bB1 ASP 163 HB3 -0.06 -0.01 0.32 -0.04 2.70 2.91 3h3bB1 THR 164 H -0.02 0.11 0.19 -0.55 8.28 8.01 3h3bB1 THR 164 HA -0.02 0.24 0.84 -0.75 4.39 4.70 3h3bB1 THR 164 HB -0.02 0.01 0.13 -0.04 4.32 4.41 3h3bB1 THR 164 HG23 0.01 0.02 -0.15 -0.04 1.22 1.05 3h3bB1 ASN 165 H -0.03 -0.10 -0.00 -0.55 8.53 7.85 3h3bB1 ASN 165 HA -0.03 0.07 0.50 -0.75 4.76 4.55 3h3bB1 ASN 165 HB2 -0.03 -0.09 0.05 -0.04 2.88 2.77 3h3bB1 ASN 165 HB3 -0.02 0.07 -0.02 -0.04 2.79 2.78 3h3bB1 ASN 165 HD21 -0.02 0.02 0.03 -0.04 7.03 7.02 3h3bB1 ASN 165 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 3h3bB1 ARG 166 H -0.03 0.17 0.22 -0.55 8.46 8.26 3h3bB1 ARG 166 HA -0.03 0.23 0.89 -0.75 4.34 4.68 3h3bB1 ARG 166 HB2 -0.05 -0.11 0.04 -0.04 1.90 1.75 3h3bB1 ARG 166 HB3 -0.05 0.06 0.07 -0.04 1.80 1.84 3h3bB1 ARG 166 HG2 -0.05 0.13 -0.04 -0.04 1.67 1.66 3h3bB1 ARG 166 HG3 -0.05 0.03 -0.50 -0.04 1.67 1.11 3h3bB1 ARG 166 HD2 -0.08 -0.13 0.02 -0.04 3.22 2.99 3h3bB1 ARG 166 HD3 -0.10 0.01 -0.08 -0.04 3.22 3.01 3h3bB1 SER 167 H -0.02 0.64 0.32 -0.55 8.46 8.85 3h3bB1 SER 167 HA -0.02 0.07 0.79 -0.75 4.49 4.58 3h3bB1 SER 167 HB2 -0.01 -0.05 0.03 -0.04 3.95 3.88 3h3bB1 SER 167 HB3 -0.01 -0.07 0.08 -0.04 3.93 3.89 3h3bB1 ARG 168 H -0.04 0.19 0.08 -0.55 8.46 8.14 3h3bB1 ARG 168 HA -0.04 0.02 0.83 -0.75 4.34 4.39 3h3bB1 ARG 168 HB2 -0.03 -0.06 -0.21 -0.04 1.90 1.56 3h3bB1 ARG 168 HB3 -0.02 0.27 -0.21 -0.04 1.80 1.80 3h3bB1 ARG 168 HG2 -0.03 -0.04 -0.00 -0.04 1.67 1.56 3h3bB1 ARG 168 HG3 -0.06 -0.03 -0.45 -0.04 1.67 1.08 3h3bB1 ARG 168 HD2 0.00 -0.01 -0.12 -0.04 3.22 3.06 3h3bB1 ARG 168 HD3 0.01 0.02 -0.09 -0.04 3.22 3.12 3h3bB1 ALA 169 H -0.08 0.05 0.08 -0.55 8.40 7.90 3h3bB1 ALA 169 HA -0.10 0.12 0.69 -0.75 4.34 4.30 3h3bB1 ALA 169 HB3 -0.12 0.00 0.03 -0.04 1.41 1.28 3h3bB1 CYS 170 H -0.14 0.11 0.12 -0.55 8.50 8.04 3h3bB1 CYS 170 HA -0.20 0.13 0.62 -0.75 4.58 4.37 3h3bB1 CYS 170 HB2 -0.18 -0.04 0.07 -0.04 2.97 2.78 3h3bB1 CYS 170 HB3 -0.45 0.06 -0.05 -0.04 2.97 2.49 3h3bB1 HIS 171 H 0.04 0.13 0.12 -0.55 8.41 8.15 3h3bB1 HIS 171 HA 0.04 0.10 0.61 -0.75 4.63 4.62 3h3bB1 HIS 171 HB2 0.11 -0.06 0.07 -0.04 3.26 3.35 3h3bB1 HIS 171 HB3 0.06 0.08 0.03 -0.04 3.20 3.33 3h3bB1 HIS 171 HD2 0.05 -0.01 0.05 -0.04 6.97 7.01 3h3bB1 HIS 171 HE1 0.01 -0.05 -0.01 -0.04 7.75 7.66 3h3bB1 PRO 172 HA 0.12 -0.02 0.37 -0.51 4.44 4.40 3h3bB1 PRO 172 HB2 0.06 0.07 -0.00 -0.04 2.28 2.36 3h3bB1 PRO 172 HB3 0.05 0.01 0.07 -0.04 2.02 2.11 3h3bB1 PRO 172 HG2 0.05 -0.00 0.08 -0.04 2.03 2.12 3h3bB1 PRO 172 HG3 0.04 0.04 0.09 -0.04 2.03 2.15 3h3bB1 PRO 172 HD2 0.15 0.05 0.20 -0.04 3.68 4.03 3h3bB1 PRO 172 HD3 0.06 0.22 0.26 -0.04 3.65 4.15 3h3bB1 CYS 173 H 0.06 0.05 0.07 -0.55 8.50 8.12 3h3bB1 CYS 173 HA -0.08 0.03 0.22 -0.75 4.58 4.00 3h3bB1 CYS 173 HB2 -0.04 0.04 -0.08 -0.04 2.97 2.86 3h3bB1 CYS 173 HB3 -0.10 0.03 -0.01 -0.04 2.97 2.84 3h3bB1 SER 174 H -0.07 0.11 -0.02 -0.55 8.46 7.93 3h3bB1 SER 174 HA -0.02 0.14 0.56 -0.75 4.49 4.41 3h3bB1 SER 174 HB2 -0.04 0.09 -0.22 -0.04 3.95 3.74 3h3bB1 SER 174 HB3 -0.04 0.03 -0.13 -0.04 3.93 3.75 3h3bB1 PRO 175 HA -0.01 0.17 0.35 -0.51 4.44 4.44 3h3bB1 PRO 175 HB2 -0.01 -0.00 -0.04 -0.04 2.28 2.18 3h3bB1 PRO 175 HB3 -0.01 0.03 0.09 -0.04 2.02 2.10 3h3bB1 PRO 175 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.04 3h3bB1 PRO 175 HG3 -0.00 0.09 0.07 -0.04 2.03 2.15 3h3bB1 PRO 175 HD2 -0.01 0.02 0.17 -0.04 3.68 3.81 3h3bB1 PRO 175 HD3 -0.01 0.21 0.25 -0.04 3.65 4.06 3h3bB1 MET 176 H -0.02 -0.01 -0.60 -0.55 8.47 7.29 3h3bB1 MET 176 HA -0.02 0.10 0.41 -0.75 4.52 4.26 3h3bB1 MET 176 HB2 -0.02 -0.04 -0.01 -0.04 2.15 2.04 3h3bB1 MET 176 HB3 -0.02 0.05 0.11 -0.04 2.03 2.13 3h3bB1 MET 176 HG2 -0.01 -0.06 -0.02 -0.04 2.63 2.49 3h3bB1 MET 176 HG3 -0.01 -0.03 0.02 -0.04 2.56 2.49 3h3bB1 MET 176 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 3h3bB1 CYS 177 H -0.03 0.40 -0.61 -0.55 8.50 7.71 3h3bB1 CYS 177 HA -0.03 0.22 0.69 -0.75 4.58 4.71 3h3bB1 CYS 177 HB2 -0.06 0.07 -0.11 -0.04 2.97 2.82 3h3bB1 CYS 177 HB3 -0.06 0.10 -0.02 -0.04 2.97 2.95 3h3bB1 ARG 181 HA -0.26 0.07 0.17 -0.75 4.34 3.57 3h3bB1 ARG 181 HB2 -0.14 -0.04 0.27 -0.04 1.90 1.95 3h3bB1 ARG 181 HB3 -0.26 -0.07 0.12 -0.04 1.80 1.55 3h3bB1 ARG 181 HG2 -0.11 -0.01 0.08 -0.04 1.67 1.59 3h3bB1 ARG 181 HG3 -0.11 -0.03 0.08 -0.04 1.67 1.56 3h3bB1 ARG 181 HD2 -0.24 -0.24 0.17 -0.04 3.22 2.86 3h3bB1 ARG 181 HD3 -0.19 0.59 0.24 -0.04 3.22 3.82 3h3bB1 CYS 182 H -0.22 0.15 0.10 -0.55 8.50 7.98 3h3bB1 CYS 182 HA -0.17 0.15 1.00 -0.75 4.58 4.80 3h3bB1 CYS 182 HB2 -0.18 0.02 -0.03 -0.04 2.97 2.75 3h3bB1 CYS 182 HB3 -0.16 0.02 -0.16 -0.04 2.97 2.63 3h3bB1 TRP 183 H 0.10 0.99 0.33 -0.55 7.97 8.84 3h3bB1 TRP 183 HA -0.01 0.16 0.76 -0.75 4.62 4.77 3h3bB1 TRP 183 HB2 -0.07 -0.01 0.08 -0.04 3.23 3.19 3h3bB1 TRP 183 HB3 -0.02 0.21 0.19 -0.04 3.23 3.56 3h3bB1 TRP 183 HD1 -0.10 0.17 -0.42 -0.04 7.22 6.83 3h3bB1 TRP 183 HE1 -0.15 0.06 -0.14 -0.04 10.20 9.93 3h3bB1 TRP 183 HE3 0.05 0.22 0.12 -0.04 7.59 7.93 3h3bB1 TRP 183 HZ2 -0.33 0.08 -0.06 -0.04 7.44 7.09 3h3bB1 TRP 183 HZ3 0.27 -0.09 -0.05 -0.04 7.13 7.22 3h3bB1 TRP 183 HH2 -0.49 -0.04 -0.07 -0.04 7.19 6.54 3h3bB1 GLY 184 H -0.12 0.27 0.11 -0.55 8.43 8.14 3h3bB1 GLY 184 HA2 -0.07 0.19 0.45 -0.51 4.01 4.08 3h3bB1 GLY 184 HA3 0.00 -0.04 0.22 -0.51 4.01 3.68 3h3bB1 GLU 185 H -0.00 0.17 0.05 -0.55 8.60 8.27 3h3bB1 GLU 185 HA -0.18 0.15 0.34 -0.75 4.29 3.85 3h3bB1 GLU 185 HB2 0.04 0.05 0.09 -0.04 2.09 2.23 3h3bB1 GLU 185 HB3 0.17 0.11 -0.03 -0.04 1.99 2.20 3h3bB1 GLU 185 HG2 0.10 -0.06 0.05 -0.04 2.34 2.38 3h3bB1 GLU 185 HG3 0.03 -0.03 -0.09 -0.04 2.34 2.20 3h3bB1 SER 186 H -0.05 0.01 -0.52 -0.55 8.46 7.35 3h3bB1 SER 186 HA -0.03 0.23 0.79 -0.75 4.49 4.73 3h3bB1 SER 186 HB2 -0.01 0.08 -0.02 -0.04 3.95 3.95 3h3bB1 SER 186 HB3 -0.02 0.00 -0.06 -0.04 3.93 3.81 3h3bB1 SER 187 H -0.02 0.18 0.14 -0.55 8.46 8.21 3h3bB1 SER 187 HA -0.03 0.11 0.43 -0.75 4.49 4.25 3h3bB1 SER 187 HB2 -0.02 0.02 0.02 -0.04 3.95 3.93 3h3bB1 SER 187 HB3 -0.02 0.07 0.08 -0.04 3.93 4.02 3h3bB1 GLU 188 H -0.02 -0.01 -0.27 -0.55 8.60 7.75 3h3bB1 GLU 188 HA -0.01 0.21 0.47 -0.75 4.29 4.21 3h3bB1 GLU 188 HB2 -0.02 -0.02 -0.05 -0.04 2.09 1.96 3h3bB1 GLU 188 HB3 -0.02 0.07 0.11 -0.04 1.99 2.11 3h3bB1 GLU 188 HG2 -0.01 -0.15 0.01 -0.04 2.34 2.15 3h3bB1 GLU 188 HG3 -0.02 0.03 -0.01 -0.04 2.34 2.30 3h3bB1 ASP 189 H -0.01 0.29 -0.68 -0.55 8.40 7.45 3h3bB1 ASP 189 HA 0.05 0.24 0.70 -0.75 4.63 4.86 3h3bB1 ASP 189 HB2 -0.04 0.29 -0.05 -0.04 2.71 2.88 3h3bB1 ASP 189 HB3 0.05 -0.21 0.14 -0.04 2.70 2.64 3h3bB1 CYS 190 H 0.02 0.14 -0.17 -0.55 8.50 7.95 3h3bB1 CYS 190 HA -0.02 0.07 0.69 -0.75 4.58 4.56 3h3bB1 CYS 190 HB2 0.00 0.03 0.01 -0.04 2.97 2.98 3h3bB1 CYS 190 HB3 -0.02 0.07 0.12 -0.04 2.97 3.10 3h3bB1 GLN 191 H -0.05 0.90 0.33 -0.55 8.47 9.11 3h3bB1 GLN 191 HA 0.34 0.17 0.45 -0.75 4.36 4.56 3h3bB1 GLN 191 HB2 -0.31 -0.05 -0.09 -0.04 2.15 1.66 3h3bB1 GLN 191 HB3 -0.12 0.00 0.12 -0.04 2.02 1.99 3h3bB1 GLN 191 HG2 0.11 0.08 0.05 -0.04 2.40 2.60 3h3bB1 GLN 191 HG3 0.40 0.02 -0.02 -0.04 2.39 2.76 3h3bB1 GLN 191 HE21 -0.20 -0.04 0.00 -0.04 6.97 6.69 3h3bB1 GLN 191 HE22 -0.01 0.17 -0.01 -0.04 7.69 7.80