============================================================================= 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. PHE 6 1.000 74.228 -51.586 24.142 -99.200 -91.000 HIS 10 0.900 87.546 -47.892 24.823 -99.200 -91.000 PHE 13 1.000 81.606 -53.805 29.292 -99.200 -91.000 HIS 17 0.900 74.626 -56.591 34.042 -99.200 -91.000 HIS 22 0.900 65.002 -49.367 31.715 -99.200 -91.000 TRP 36 1.040 80.108 -58.926 23.092 -99.200 -91.000 TRP6 36 1.020 80.939 -58.595 20.920 -99.200 -91.000 TYR 43 0.840 83.970 -43.088 17.608 -99.200 -91.000 HIS 45 0.900 83.121 -53.720 14.172 -99.200 -91.000 TYR 46 0.840 82.260 -52.338 18.757 -99.200 -91.000 PHE 79 1.000 77.012 -47.006 8.291 -99.200 -91.000 TYR 91 0.840 61.177 -31.117 24.235 -99.200 -91.000 PHE 107 1.000 72.069 -43.751 26.439 -99.200 -91.000 TRP 124 1.040 64.706 -42.890 20.500 -99.200 -91.000 TRP6 124 1.020 65.256 -45.099 19.870 -99.200 -91.000 TYR 129 0.840 57.354 -39.472 11.518 -99.200 -91.000 HIS 134 0.900 56.320 -32.785 12.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vvrB1 MET 1 HA -0.05 -0.12 0.15 -0.75 4.52 3.74 2vvrB1 MET 1 HB2 -0.11 0.07 0.11 -0.04 2.15 2.18 2vvrB1 MET 1 HB3 -0.04 -0.10 -0.09 -0.04 2.03 1.76 2vvrB1 MET 1 HG2 -0.30 0.06 0.03 -0.04 2.63 2.38 2vvrB1 MET 1 HG3 -0.60 0.01 -0.04 -0.04 2.56 1.89 2vvrB1 MET 1 HE3 -0.45 0.02 0.04 -0.04 2.10 1.67 2vvrB1 LYS 2 H -0.01 0.03 0.14 -0.55 8.42 8.03 2vvrB1 LYS 2 HA 0.00 0.28 0.90 -0.75 4.32 4.75 2vvrB1 LYS 2 HB2 -0.00 -0.04 0.13 -0.04 1.87 1.91 2vvrB1 LYS 2 HB3 0.00 -0.03 0.07 -0.04 1.79 1.79 2vvrB1 LYS 2 HG2 -0.01 0.09 -0.16 -0.04 1.46 1.34 2vvrB1 LYS 2 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 2vvrB1 LYS 2 HD2 -0.01 0.13 0.10 -0.04 1.69 1.88 2vvrB1 LYS 2 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 2vvrB1 LYS 2 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 2vvrB1 LYS 2 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.95 2vvrB1 LYS 3 H 0.02 0.05 0.16 -0.55 8.42 8.10 2vvrB1 LYS 3 HA 0.04 0.36 1.03 -0.75 4.32 4.99 2vvrB1 LYS 3 HB2 0.02 -0.08 0.22 -0.04 1.87 1.99 2vvrB1 LYS 3 HB3 0.03 0.02 0.04 -0.04 1.79 1.84 2vvrB1 LYS 3 HG2 0.02 0.04 0.05 -0.04 1.46 1.54 2vvrB1 LYS 3 HG3 0.02 -0.03 -0.11 -0.04 1.46 1.29 2vvrB1 LYS 3 HD2 0.02 -0.03 0.00 -0.04 1.69 1.63 2vvrB1 LYS 3 HD3 0.02 0.01 0.03 -0.04 1.68 1.68 2vvrB1 LYS 3 HE2 0.02 0.02 0.12 -0.04 2.99 3.12 2vvrB1 LYS 3 HE3 0.03 -0.08 -0.02 -0.04 2.99 2.87 2vvrB1 ILE 4 H 0.07 0.62 0.19 -0.55 8.25 8.58 2vvrB1 ILE 4 HA 0.11 0.34 0.92 -0.75 4.18 4.79 2vvrB1 ILE 4 HB 0.12 -0.05 -0.12 -0.04 1.89 1.80 2vvrB1 ILE 4 HG12 0.11 -0.03 -0.55 -0.04 1.49 0.98 2vvrB1 ILE 4 HG13 0.21 0.00 -0.28 -0.04 1.21 1.10 2vvrB1 ILE 4 HG23 0.17 -0.03 -0.41 -0.04 0.93 0.62 2vvrB1 ILE 4 HD13 0.23 0.03 -0.30 -0.04 0.88 0.80 2vvrB1 ALA 5 H 0.07 0.56 0.34 -0.55 8.40 8.82 2vvrB1 ALA 5 HA 0.08 0.20 0.95 -0.75 4.34 4.82 2vvrB1 ALA 5 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 2vvrB1 PHE 6 H 0.17 0.54 0.26 -0.55 8.34 8.76 2vvrB1 PHE 6 HA -0.05 0.28 1.03 -0.75 4.62 5.12 2vvrB1 PHE 6 HB2 -0.01 0.03 -0.09 -0.04 3.15 3.04 2vvrB1 PHE 6 HB3 -0.02 -0.09 0.02 -0.04 3.06 2.93 2vvrB1 PHE 6 HD2 -0.08 -0.03 -0.23 -0.04 7.28 6.90 2vvrB1 PHE 6 HE2 -0.11 -0.04 -0.26 -0.04 7.38 6.93 2vvrB1 PHE 6 HZ -0.11 -0.10 -0.23 -0.04 7.32 6.84 2vvrB1 GLY 7 H -0.85 0.70 0.41 -0.55 8.43 8.14 2vvrB1 GLY 7 HA2 -0.31 0.39 0.59 -0.51 4.01 4.18 2vvrB1 GLY 7 HA3 -0.26 0.01 0.38 -0.51 4.01 3.64 2vvrB1 CYS 8 H -0.43 0.67 0.58 -0.55 8.50 8.78 2vvrB1 CYS 8 HA -0.30 0.08 0.68 -0.75 4.58 4.29 2vvrB1 CYS 8 HB2 -0.12 -0.16 0.07 -0.04 2.97 2.72 2vvrB1 CYS 8 HB3 -0.28 0.09 -0.12 -0.04 2.97 2.62 2vvrB1 ASP 9 H -0.15 0.16 0.32 -0.55 8.40 8.18 2vvrB1 ASP 9 HA -0.27 0.30 0.81 -0.75 4.63 4.72 2vvrB1 ASP 9 HB2 0.15 0.11 0.16 -0.04 2.71 3.09 2vvrB1 ASP 9 HB3 0.10 0.03 0.07 -0.04 2.70 2.86 2vvrB1 HIS 10 H 0.23 0.18 0.16 -0.55 8.41 8.43 2vvrB1 HIS 10 HA -0.03 0.27 0.44 -0.75 4.63 4.56 2vvrB1 HIS 10 HB2 -0.02 0.15 -0.19 -0.04 3.26 3.17 2vvrB1 HIS 10 HB3 -0.04 0.34 -0.15 -0.04 3.20 3.30 2vvrB1 HIS 10 HD2 0.02 0.12 -0.10 -0.04 6.97 6.96 2vvrB1 HIS 10 HE1 0.06 0.11 0.18 -0.04 7.75 8.05 2vvrB1 VAL 11 H -0.49 -0.06 -0.15 -0.55 8.24 6.99 2vvrB1 VAL 11 HA -0.06 0.29 0.67 -0.75 4.13 4.28 2vvrB1 VAL 11 HB -0.21 -0.26 0.07 -0.04 2.12 1.68 2vvrB1 VAL 11 HG13 -0.07 0.04 -0.09 -0.04 0.97 0.81 2vvrB1 VAL 11 HG23 -0.44 0.03 0.03 -0.04 0.95 0.54 2vvrB1 GLY 12 H -0.12 -0.08 -0.13 -0.55 8.43 7.54 2vvrB1 GLY 12 HA2 -0.06 0.07 0.27 -0.51 4.01 3.79 2vvrB1 GLY 12 HA3 -0.10 0.21 0.01 -0.51 4.01 3.63 2vvrB1 PHE 13 H 0.11 0.19 -0.69 -0.55 8.34 7.40 2vvrB1 PHE 13 HA 0.01 0.02 0.23 -0.75 4.62 4.12 2vvrB1 PHE 13 HB2 -0.04 0.09 -0.07 -0.04 3.15 3.09 2vvrB1 PHE 13 HB3 -0.00 0.22 -0.09 -0.04 3.06 3.14 2vvrB1 PHE 13 HD2 0.00 0.07 -0.27 -0.04 7.28 7.05 2vvrB1 PHE 13 HE2 0.05 0.05 -0.17 -0.04 7.38 7.27 2vvrB1 PHE 13 HZ 0.06 0.08 -0.11 -0.04 7.32 7.30 2vvrB1 ILE 14 H 0.05 0.37 -0.48 -0.55 8.25 7.64 2vvrB1 ILE 14 HA -0.11 0.06 0.30 -0.75 4.18 3.68 2vvrB1 ILE 14 HB -0.00 -0.00 0.10 -0.04 1.89 1.94 2vvrB1 ILE 14 HG12 0.00 0.15 0.03 -0.04 1.49 1.63 2vvrB1 ILE 14 HG13 -0.01 -0.01 -0.22 -0.04 1.21 0.93 2vvrB1 ILE 14 HG23 0.07 0.03 0.05 -0.04 0.93 1.04 2vvrB1 ILE 14 HD13 0.00 0.03 -0.02 -0.04 0.88 0.86 2vvrB1 LEU 15 H -0.04 0.42 -0.33 -0.55 8.37 7.88 2vvrB1 LEU 15 HA -0.03 0.14 0.79 -0.75 4.35 4.50 2vvrB1 LEU 15 HB2 0.07 0.10 0.01 -0.04 1.64 1.78 2vvrB1 LEU 15 HB3 0.10 -0.05 0.01 -0.04 1.64 1.66 2vvrB1 LEU 15 HG 0.03 -0.00 -0.08 -0.04 1.64 1.55 2vvrB1 LEU 15 HD13 0.17 0.02 -0.15 -0.04 0.93 0.93 2vvrB1 LEU 15 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 2vvrB1 LYS 16 H -0.20 0.43 -0.25 -0.55 8.42 7.84 2vvrB1 LYS 16 HA -0.10 0.03 0.13 -0.75 4.32 3.62 2vvrB1 LYS 16 HB2 0.04 -0.03 -0.03 -0.04 1.87 1.81 2vvrB1 LYS 16 HB3 -0.45 0.09 0.09 -0.04 1.79 1.48 2vvrB1 LYS 16 HG2 -0.20 -0.00 -0.36 -0.04 1.46 0.85 2vvrB1 LYS 16 HG3 -0.53 -0.03 -0.12 -0.04 1.46 0.73 2vvrB1 LYS 16 HD2 0.21 0.03 -0.12 -0.04 1.69 1.77 2vvrB1 LYS 16 HD3 0.24 -0.01 -0.07 -0.04 1.68 1.80 2vvrB1 LYS 16 HE2 -0.02 -0.02 -0.10 -0.04 2.99 2.81 2vvrB1 LYS 16 HE3 -0.03 -0.05 -0.12 -0.04 2.99 2.75 2vvrB1 HIS 17 H -0.19 0.21 -0.14 -0.55 8.41 7.75 2vvrB1 HIS 17 HA -0.14 0.08 0.24 -0.75 4.63 4.05 2vvrB1 HIS 17 HB2 -0.16 0.03 0.06 -0.04 3.26 3.16 2vvrB1 HIS 17 HB3 -0.14 -0.00 0.06 -0.04 3.20 3.08 2vvrB1 HIS 17 HD2 -0.01 0.01 -0.00 -0.04 6.97 6.93 2vvrB1 HIS 17 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.66 2vvrB1 GLU 18 H -0.01 0.13 -0.24 -0.55 8.60 7.93 2vvrB1 GLU 18 HA -0.07 0.10 0.44 -0.75 4.29 4.00 2vvrB1 GLU 18 HB2 -0.01 0.04 0.05 -0.04 2.09 2.13 2vvrB1 GLU 18 HB3 -0.01 0.01 -0.02 -0.04 1.99 1.93 2vvrB1 GLU 18 HG2 0.09 -0.04 -0.01 -0.04 2.34 2.34 2vvrB1 GLU 18 HG3 0.02 0.00 0.00 -0.04 2.34 2.32 2vvrB1 ILE 19 H -0.05 0.57 -0.10 -0.55 8.25 8.12 2vvrB1 ILE 19 HA 0.04 0.04 0.51 -0.75 4.18 4.03 2vvrB1 ILE 19 HB 0.02 0.06 -0.02 -0.04 1.89 1.91 2vvrB1 ILE 19 HG12 0.09 0.07 -0.01 -0.04 1.49 1.59 2vvrB1 ILE 19 HG13 0.33 -0.06 -0.13 -0.04 1.21 1.31 2vvrB1 ILE 19 HG23 0.22 -0.00 -0.24 -0.04 0.93 0.87 2vvrB1 ILE 19 HD13 0.03 -0.00 -0.15 -0.04 0.88 0.72 2vvrB1 VAL 20 H -0.26 0.72 -0.06 -0.55 8.24 8.09 2vvrB1 VAL 20 HA -0.20 0.04 0.41 -0.75 4.13 3.62 2vvrB1 VAL 20 HB -0.28 0.08 0.09 -0.04 2.12 1.96 2vvrB1 VAL 20 HG13 -0.15 -0.00 -0.11 -0.04 0.97 0.67 2vvrB1 VAL 20 HG23 -0.72 0.01 -0.04 -0.04 0.95 0.15 2vvrB1 ALA 21 H -0.21 0.56 -0.11 -0.55 8.40 8.10 2vvrB1 ALA 21 HA -0.12 0.01 0.34 -0.75 4.34 3.82 2vvrB1 ALA 21 HB3 -0.19 0.00 0.10 -0.04 1.41 1.29 2vvrB1 HIS 22 H 0.05 0.39 -0.39 -0.55 8.41 7.91 2vvrB1 HIS 22 HA -0.03 0.01 0.48 -0.75 4.63 4.33 2vvrB1 HIS 22 HB2 -0.03 -0.01 0.10 -0.04 3.26 3.29 2vvrB1 HIS 22 HB3 -0.02 0.10 0.15 -0.04 3.20 3.40 2vvrB1 HIS 22 HD2 0.03 0.02 -0.15 -0.04 6.97 6.81 2vvrB1 HIS 22 HE1 -0.00 -0.01 -0.06 -0.04 7.75 7.64 2vvrB1 LEU 23 H 0.03 0.54 -0.08 -0.55 8.37 8.31 2vvrB1 LEU 23 HA -0.06 0.04 0.42 -0.75 4.35 3.99 2vvrB1 LEU 23 HB2 -0.01 0.08 0.12 -0.04 1.64 1.78 2vvrB1 LEU 23 HB3 0.02 0.00 -0.11 -0.04 1.64 1.52 2vvrB1 LEU 23 HG 0.12 0.06 -0.01 -0.04 1.64 1.77 2vvrB1 LEU 23 HD13 0.10 -0.04 -0.16 -0.04 0.93 0.79 2vvrB1 LEU 23 HD23 0.15 -0.00 -0.12 -0.04 0.89 0.88 2vvrB1 VAL 24 H -0.06 0.47 -0.17 -0.55 8.24 7.92 2vvrB1 VAL 24 HA -0.04 0.23 0.47 -0.75 4.13 4.04 2vvrB1 VAL 24 HB -0.06 0.04 0.13 -0.04 2.12 2.20 2vvrB1 VAL 24 HG13 -0.03 -0.02 -0.06 -0.04 0.97 0.82 2vvrB1 VAL 24 HG23 -0.04 0.02 0.05 -0.04 0.95 0.94 2vvrB1 GLU 25 H -0.08 0.49 -0.11 -0.55 8.60 8.35 2vvrB1 GLU 25 HA -0.05 -0.02 0.42 -0.75 4.29 3.89 2vvrB1 GLU 25 HB2 -0.14 0.14 0.17 -0.04 2.09 2.22 2vvrB1 GLU 25 HB3 -0.07 -0.06 0.01 -0.04 1.99 1.83 2vvrB1 GLU 25 HG2 -0.02 -0.06 0.06 -0.04 2.34 2.27 2vvrB1 GLU 25 HG3 -0.03 0.26 0.11 -0.04 2.34 2.63 2vvrB1 ARG 26 H -0.18 0.40 -0.39 -0.55 8.46 7.74 2vvrB1 ARG 26 HA -0.09 0.05 0.66 -0.75 4.34 4.22 2vvrB1 ARG 26 HB2 -0.13 0.08 0.08 -0.04 1.90 1.89 2vvrB1 ARG 26 HB3 -0.08 -0.02 0.14 -0.04 1.80 1.81 2vvrB1 ARG 26 HG2 -0.53 0.10 -0.01 -0.04 1.67 1.19 2vvrB1 ARG 26 HG3 -0.30 -0.08 -0.05 -0.04 1.67 1.20 2vvrB1 ARG 26 HD2 -0.06 0.02 0.00 -0.04 3.22 3.14 2vvrB1 ARG 26 HD3 -0.10 0.03 -0.06 -0.04 3.22 3.05 2vvrB1 GLY 27 H -0.05 0.51 -0.41 -0.55 8.43 7.93 2vvrB1 GLY 27 HA2 -0.02 -0.02 0.28 -0.51 4.01 3.73 2vvrB1 GLY 27 HA3 -0.02 -0.00 0.29 -0.51 4.01 3.77 2vvrB1 VAL 28 H -0.03 0.45 -0.17 -0.55 8.24 7.94 2vvrB1 VAL 28 HA 0.01 0.25 0.77 -0.75 4.13 4.41 2vvrB1 VAL 28 HB 0.01 -0.11 -0.11 -0.04 2.12 1.87 2vvrB1 VAL 28 HG13 0.06 -0.04 -0.43 -0.04 0.97 0.51 2vvrB1 VAL 28 HG23 0.03 0.06 -0.11 -0.04 0.95 0.89 2vvrB1 GLU 29 H 0.02 0.78 0.36 -0.55 8.60 9.21 2vvrB1 GLU 29 HA 0.01 0.06 0.80 -0.75 4.29 4.40 2vvrB1 GLU 29 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 2vvrB1 GLU 29 HB3 0.02 -0.00 0.23 -0.04 1.99 2.19 2vvrB1 GLU 29 HG2 0.03 -0.01 -0.35 -0.04 2.34 1.97 2vvrB1 GLU 29 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 2vvrB1 VAL 30 H 0.02 0.16 0.11 -0.55 8.24 7.98 2vvrB1 VAL 30 HA 0.06 0.27 0.67 -0.75 4.13 4.38 2vvrB1 VAL 30 HB 0.00 -0.03 0.10 -0.04 2.12 2.15 2vvrB1 VAL 30 HG13 0.03 -0.03 -0.24 -0.04 0.97 0.68 2vvrB1 VAL 30 HG23 0.00 0.04 -0.15 -0.04 0.95 0.81 2vvrB1 ILE 31 H 0.08 0.77 0.33 -0.55 8.25 8.88 2vvrB1 ILE 31 HA 0.08 0.11 0.82 -0.75 4.18 4.43 2vvrB1 ILE 31 HB 0.07 -0.06 0.16 -0.04 1.89 2.01 2vvrB1 ILE 31 HG12 0.05 0.05 -0.16 -0.04 1.49 1.39 2vvrB1 ILE 31 HG13 0.04 0.06 -0.11 -0.04 1.21 1.16 2vvrB1 ILE 31 HG23 0.07 0.00 -0.14 -0.04 0.93 0.82 2vvrB1 ILE 31 HD13 0.04 0.02 -0.19 -0.04 0.88 0.71 2vvrB1 ASP 32 H 0.13 0.21 0.08 -0.55 8.40 8.28 2vvrB1 ASP 32 HA 0.19 0.05 0.45 -0.75 4.63 4.56 2vvrB1 ASP 32 HB2 0.14 0.05 0.04 -0.04 2.71 2.91 2vvrB1 ASP 32 HB3 0.28 0.03 0.17 -0.04 2.70 3.14 2vvrB1 LYS 33 H 0.11 0.74 0.45 -0.55 8.42 9.17 2vvrB1 LYS 33 HA 0.19 0.13 0.77 -0.75 4.32 4.65 2vvrB1 LYS 33 HB2 -0.01 0.10 0.16 -0.04 1.87 2.08 2vvrB1 LYS 33 HB3 0.02 -0.12 0.16 -0.04 1.79 1.80 2vvrB1 LYS 33 HG2 0.04 0.11 -0.00 -0.04 1.46 1.57 2vvrB1 LYS 33 HG3 -0.03 -0.06 -0.28 -0.04 1.46 1.05 2vvrB1 LYS 33 HD2 0.03 -0.06 -0.06 -0.04 1.69 1.56 2vvrB1 LYS 33 HD3 0.10 0.02 -0.25 -0.04 1.68 1.52 2vvrB1 LYS 33 HE2 0.05 -0.01 -0.14 -0.04 2.99 2.85 2vvrB1 LYS 33 HE3 0.00 0.05 -0.09 -0.04 2.99 2.91 2vvrB1 GLY 34 H -0.20 0.01 -0.24 -0.55 8.43 7.46 2vvrB1 GLY 34 HA2 -1.79 0.09 0.15 -0.51 4.01 1.94 2vvrB1 GLY 34 HA3 -1.84 0.07 0.62 -0.51 4.01 2.35 2vvrB1 THR 35 H -0.74 0.32 0.15 -0.55 8.28 7.46 2vvrB1 THR 35 HA -1.00 0.12 0.36 -0.75 4.39 3.12 2vvrB1 THR 35 HB -0.78 0.05 0.12 -0.04 4.32 3.67 2vvrB1 THR 35 HG23 -0.24 0.01 -0.30 -0.04 1.22 0.65 2vvrB1 TRP 36 H 0.09 0.10 0.14 -0.55 7.97 7.75 2vvrB1 TRP 36 HA 0.14 0.23 0.78 -0.75 4.62 5.02 2vvrB1 TRP 36 HB2 0.01 -0.00 0.03 -0.04 3.23 3.22 2vvrB1 TRP 36 HB3 0.04 0.05 0.12 -0.04 3.23 3.41 2vvrB1 TRP 36 HD1 0.10 0.02 -0.05 -0.04 7.22 7.26 2vvrB1 TRP 36 HE1 0.10 0.07 -0.10 -0.04 10.20 10.22 2vvrB1 TRP 36 HE3 0.08 -0.04 0.02 -0.04 7.59 7.61 2vvrB1 TRP 36 HZ2 0.12 0.16 -0.22 -0.04 7.44 7.46 2vvrB1 TRP 36 HZ3 0.18 -0.00 -0.00 -0.04 7.13 7.26 2vvrB1 TRP 36 HH2 0.16 0.08 -0.09 -0.04 7.19 7.29 2vvrB1 SER 37 H -0.37 0.18 0.09 -0.55 8.46 7.82 2vvrB1 SER 37 HA -0.84 0.19 0.53 -0.75 4.49 3.62 2vvrB1 SER 37 HB2 -0.15 -0.02 0.15 -0.04 3.95 3.89 2vvrB1 SER 37 HB3 -0.06 0.17 -0.21 -0.04 3.93 3.79 2vvrB1 SER 38 H -0.26 0.20 0.11 -0.55 8.46 7.96 2vvrB1 SER 38 HA -0.09 0.18 0.71 -0.75 4.49 4.54 2vvrB1 SER 38 HB2 0.07 0.01 0.16 -0.04 3.95 4.16 2vvrB1 SER 38 HB3 0.13 0.04 0.05 -0.04 3.93 4.10 2vvrB1 GLU 39 H -0.11 0.01 -0.35 -0.55 8.60 7.60 2vvrB1 GLU 39 HA -0.06 0.07 0.59 -0.75 4.29 4.14 2vvrB1 GLU 39 HB2 -0.03 -0.02 0.01 -0.04 2.09 2.01 2vvrB1 GLU 39 HB3 -0.04 0.09 0.03 -0.04 1.99 2.02 2vvrB1 GLU 39 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.25 2vvrB1 GLU 39 HG3 -0.04 -0.06 0.01 -0.04 2.34 2.20 2vvrB1 ARG 40 H -0.16 0.12 0.18 -0.55 8.46 8.04 2vvrB1 ARG 40 HA -1.25 -0.08 0.35 -0.75 4.34 2.60 2vvrB1 ARG 40 HB2 -0.27 0.04 0.18 -0.04 1.90 1.81 2vvrB1 ARG 40 HB3 -0.18 0.03 0.13 -0.04 1.80 1.73 2vvrB1 ARG 40 HG2 -0.21 0.01 -0.09 -0.04 1.67 1.33 2vvrB1 ARG 40 HG3 -0.56 -0.06 0.09 -0.04 1.67 1.10 2vvrB1 ARG 40 HD2 -0.08 0.03 0.00 -0.04 3.22 3.13 2vvrB1 ARG 40 HD3 -0.04 -0.01 0.00 -0.04 3.22 3.14 2vvrB1 THR 41 H -0.19 0.08 0.32 -0.55 8.28 7.95 2vvrB1 THR 41 HA 0.03 0.18 0.59 -0.75 4.39 4.44 2vvrB1 THR 41 HB 0.08 0.21 -0.11 -0.04 4.32 4.47 2vvrB1 THR 41 HG23 0.09 -0.03 -0.02 -0.04 1.22 1.22 2vvrB1 ASP 42 H 0.13 0.25 0.18 -0.55 8.40 8.40 2vvrB1 ASP 42 HA 0.08 0.11 0.89 -0.75 4.63 4.96 2vvrB1 ASP 42 HB2 -0.01 0.05 0.18 -0.04 2.71 2.89 2vvrB1 ASP 42 HB3 -0.10 -0.00 0.03 -0.04 2.70 2.58 2vvrB1 TYR 43 H 0.06 0.15 0.21 -0.55 8.29 8.15 2vvrB1 TYR 43 HA 0.23 0.08 0.27 -0.75 4.56 4.38 2vvrB1 TYR 43 HB2 0.01 -0.02 0.03 -0.04 3.06 3.04 2vvrB1 TYR 43 HB3 0.02 -0.08 0.15 -0.04 2.98 3.03 2vvrB1 TYR 43 HD2 0.02 0.01 -0.17 -0.04 7.15 6.98 2vvrB1 TYR 43 HE2 0.02 0.15 -0.12 -0.04 6.85 6.86 2vvrB1 PRO 44 HA 0.07 0.08 0.40 -0.51 4.44 4.49 2vvrB1 PRO 44 HB2 -0.08 0.08 -0.04 -0.04 2.28 2.20 2vvrB1 PRO 44 HB3 -0.05 0.12 0.04 -0.04 2.02 2.09 2vvrB1 PRO 44 HG2 -0.31 0.11 0.02 -0.04 2.03 1.81 2vvrB1 PRO 44 HG3 -0.56 0.05 0.01 -0.04 2.03 1.49 2vvrB1 PRO 44 HD2 -0.31 0.08 -0.20 -0.04 3.68 3.20 2vvrB1 PRO 44 HD3 -1.45 -0.05 0.08 -0.04 3.65 2.20 2vvrB1 HIS 45 H 0.02 0.20 -0.22 -0.55 8.41 7.86 2vvrB1 HIS 45 HA -0.12 0.10 0.44 -0.75 4.63 4.29 2vvrB1 HIS 45 HB2 -0.18 0.00 0.10 -0.04 3.26 3.15 2vvrB1 HIS 45 HB3 -0.40 0.07 0.14 -0.04 3.20 2.96 2vvrB1 HIS 45 HD2 -1.79 -0.02 -0.11 -0.04 6.97 5.00 2vvrB1 HIS 45 HE1 -0.07 0.04 -0.00 -0.04 7.75 7.67 2vvrB1 TYR 46 H -0.02 0.15 -0.19 -0.55 8.29 7.68 2vvrB1 TYR 46 HA -0.24 0.16 0.41 -0.75 4.56 4.13 2vvrB1 TYR 46 HB2 -0.08 -0.08 -0.07 -0.04 3.06 2.79 2vvrB1 TYR 46 HB3 -0.17 0.03 -0.01 -0.04 2.98 2.79 2vvrB1 TYR 46 HD2 -0.06 0.11 -0.14 -0.04 7.15 7.02 2vvrB1 TYR 46 HE2 -0.04 -0.04 -0.01 -0.04 6.85 6.73 2vvrB1 ALA 47 H 0.06 0.40 -0.13 -0.55 8.40 8.18 2vvrB1 ALA 47 HA -0.07 0.03 0.49 -0.75 4.34 4.03 2vvrB1 ALA 47 HB3 0.08 0.01 0.03 -0.04 1.41 1.49 2vvrB1 SER 48 H -0.09 0.53 -0.17 -0.55 8.46 8.18 2vvrB1 SER 48 HA -0.74 0.06 0.40 -0.75 4.49 3.45 2vvrB1 SER 48 HB2 -0.16 0.09 0.11 -0.04 3.95 3.94 2vvrB1 SER 48 HB3 0.02 -0.01 0.00 -0.04 3.93 3.90 2vvrB1 GLN 49 H -0.33 0.53 -0.04 -0.55 8.47 8.08 2vvrB1 GLN 49 HA -0.18 0.03 0.41 -0.75 4.36 3.86 2vvrB1 GLN 49 HB2 -0.21 0.06 0.15 -0.04 2.15 2.11 2vvrB1 GLN 49 HB3 -0.11 -0.00 0.02 -0.04 2.02 1.89 2vvrB1 GLN 49 HG2 -0.70 0.14 0.10 -0.04 2.40 1.90 2vvrB1 GLN 49 HG3 -0.40 0.02 0.03 -0.04 2.39 2.00 2vvrB1 GLN 49 HE21 -0.05 0.00 -0.02 -0.04 6.97 6.87 2vvrB1 GLN 49 HE22 -0.20 -0.03 -0.05 -0.04 7.69 7.36 2vvrB1 VAL 50 H -0.18 0.40 -0.34 -0.55 8.24 7.57 2vvrB1 VAL 50 HA -0.09 0.05 0.40 -0.75 4.13 3.74 2vvrB1 VAL 50 HB -0.15 0.06 0.06 -0.04 2.12 2.05 2vvrB1 VAL 50 HG13 -0.10 -0.01 -0.19 -0.04 0.97 0.63 2vvrB1 VAL 50 HG23 -0.13 -0.01 -0.27 -0.04 0.95 0.51 2vvrB1 ALA 51 H -0.32 0.58 -0.08 -0.55 8.40 8.04 2vvrB1 ALA 51 HA -0.18 0.01 0.31 -0.75 4.34 3.73 2vvrB1 ALA 51 HB3 -0.72 0.00 0.08 -0.04 1.41 0.73 2vvrB1 LEU 52 H -0.39 0.71 -0.10 -0.55 8.37 8.04 2vvrB1 LEU 52 HA -0.11 0.04 0.42 -0.75 4.35 3.94 2vvrB1 LEU 52 HB2 -0.14 0.08 0.09 -0.04 1.64 1.63 2vvrB1 LEU 52 HB3 -0.06 -0.03 0.00 -0.04 1.64 1.51 2vvrB1 LEU 52 HG -0.34 0.05 0.06 -0.04 1.64 1.37 2vvrB1 LEU 52 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.78 2vvrB1 LEU 52 HD23 0.09 -0.01 -0.00 -0.04 0.89 0.93 2vvrB1 ALA 53 H -0.11 0.37 -0.34 -0.55 8.40 7.78 2vvrB1 ALA 53 HA -0.02 0.01 0.39 -0.75 4.34 3.96 2vvrB1 ALA 53 HB3 -0.02 0.03 0.06 -0.04 1.41 1.43 2vvrB1 VAL 54 H -0.05 0.53 -0.11 -0.55 8.24 8.05 2vvrB1 VAL 54 HA 0.01 0.09 0.38 -0.75 4.13 3.86 2vvrB1 VAL 54 HB -0.02 0.01 0.06 -0.04 2.12 2.13 2vvrB1 VAL 54 HG13 0.03 0.03 -0.17 -0.04 0.97 0.82 2vvrB1 VAL 54 HG23 0.02 0.02 -0.20 -0.04 0.95 0.75 2vvrB1 ALA 55 H -0.04 0.69 -0.04 -0.55 8.40 8.46 2vvrB1 ALA 55 HA 0.01 0.06 0.33 -0.75 4.34 3.99 2vvrB1 ALA 55 HB3 0.02 -0.02 0.07 -0.04 1.41 1.44 2vvrB1 GLY 56 H -0.01 0.44 -0.32 -0.55 8.43 7.99 2vvrB1 GLY 56 HA2 0.01 0.05 0.52 -0.51 4.01 4.08 2vvrB1 GLY 56 HA3 0.00 -0.03 0.33 -0.51 4.01 3.80 2vvrB1 GLY 57 H 0.00 0.50 -0.55 -0.55 8.43 7.83 2vvrB1 GLY 57 HA2 0.01 0.15 0.33 -0.51 4.01 3.98 2vvrB1 GLY 57 HA3 0.01 -0.04 0.35 -0.51 4.01 3.82 2vvrB1 GLU 58 H 0.00 0.41 -0.17 -0.55 8.60 8.30 2vvrB1 GLU 58 HA 0.01 0.05 0.53 -0.75 4.29 4.12 2vvrB1 GLU 58 HB2 0.01 -0.05 0.01 -0.04 2.09 2.02 2vvrB1 GLU 58 HB3 0.01 -0.09 0.04 -0.04 1.99 1.91 2vvrB1 GLU 58 HG2 0.01 0.02 -0.06 -0.04 2.34 2.27 2vvrB1 GLU 58 HG3 0.00 0.09 -0.05 -0.04 2.34 2.34 2vvrB1 VAL 59 H 0.01 0.33 -0.09 -0.55 8.24 7.94 2vvrB1 VAL 59 HA 0.02 0.14 0.67 -0.75 4.13 4.21 2vvrB1 VAL 59 HB 0.05 0.13 -0.08 -0.04 2.12 2.18 2vvrB1 VAL 59 HG13 0.03 -0.03 -0.33 -0.04 0.97 0.61 2vvrB1 VAL 59 HG23 0.03 -0.04 -0.28 -0.04 0.95 0.62 2vvrB1 ASP 60 H 0.03 0.39 0.32 -0.55 8.40 8.59 2vvrB1 ASP 60 HA 0.01 0.12 0.60 -0.75 4.63 4.60 2vvrB1 ASP 60 HB2 0.01 0.01 0.19 -0.04 2.71 2.87 2vvrB1 ASP 60 HB3 -0.02 0.09 0.14 -0.04 2.70 2.86 2vvrB1 GLY 61 H 0.08 0.27 0.23 -0.55 8.43 8.47 2vvrB1 GLY 61 HA2 0.14 0.19 0.55 -0.51 4.01 4.37 2vvrB1 GLY 61 HA3 0.27 0.06 0.42 -0.51 4.01 4.25 2vvrB1 GLY 62 H 0.24 0.65 0.47 -0.55 8.43 9.24 2vvrB1 GLY 62 HA2 0.04 0.28 1.04 -0.51 4.01 4.87 2vvrB1 GLY 62 HA3 -0.01 -0.05 0.32 -0.51 4.01 3.76 2vvrB1 ILE 63 H -0.05 0.69 0.36 -0.55 8.25 8.70 2vvrB1 ILE 63 HA -0.30 0.32 0.94 -0.75 4.18 4.38 2vvrB1 ILE 63 HB 0.13 -0.03 0.03 -0.04 1.89 1.98 2vvrB1 ILE 63 HG12 -0.30 0.03 0.03 -0.04 1.49 1.21 2vvrB1 ILE 63 HG13 0.04 0.01 -0.46 -0.04 1.21 0.75 2vvrB1 ILE 63 HG23 -0.07 -0.02 -0.19 -0.04 0.93 0.61 2vvrB1 ILE 63 HD13 0.23 -0.00 -0.14 -0.04 0.88 0.93 2vvrB1 LEU 64 H -0.41 0.73 0.39 -0.55 8.37 8.53 2vvrB1 LEU 64 HA -0.55 0.42 1.08 -0.75 4.35 4.54 2vvrB1 LEU 64 HB2 -0.28 -0.00 -0.04 -0.04 1.64 1.28 2vvrB1 LEU 64 HB3 -0.26 -0.17 -0.12 -0.04 1.64 1.05 2vvrB1 LEU 64 HG -0.23 0.02 -0.46 -0.04 1.64 0.93 2vvrB1 LEU 64 HD13 -0.13 0.00 -0.21 -0.04 0.93 0.55 2vvrB1 LEU 64 HD23 -0.21 0.01 -0.17 -0.04 0.89 0.48 2vvrB1 ILE 65 H -0.46 0.52 0.36 -0.55 8.25 8.12 2vvrB1 ILE 65 HA -0.46 0.33 1.11 -0.75 4.18 4.41 2vvrB1 ILE 65 HB -0.18 -0.07 0.10 -0.04 1.89 1.69 2vvrB1 ILE 65 HG12 -0.92 0.10 -0.31 -0.04 1.49 0.32 2vvrB1 ILE 65 HG13 -0.44 0.05 -0.34 -0.04 1.21 0.45 2vvrB1 ILE 65 HG23 -0.13 0.00 0.00 -0.04 0.93 0.76 2vvrB1 ILE 65 HD13 0.22 0.00 -0.21 -0.04 0.88 0.85 2vvrB1 CYS 66 H -0.22 0.32 0.21 -0.55 8.50 8.26 2vvrB1 CYS 66 HA -0.15 -0.02 0.48 -0.75 4.58 4.13 2vvrB1 CYS 66 HB2 -0.18 -0.04 0.29 -0.04 2.97 3.01 2vvrB1 CYS 66 HB3 -0.17 0.17 0.11 -0.04 2.97 3.04 2vvrB1 GLY 67 H -0.14 0.17 0.17 -0.55 8.43 8.08 2vvrB1 GLY 67 HA2 -0.07 0.14 0.41 -0.51 4.01 3.98 2vvrB1 GLY 67 HA3 -0.08 0.15 0.36 -0.51 4.01 3.93 2vvrB1 THR 68 H -0.12 -0.09 -0.02 -0.55 8.28 7.51 2vvrB1 THR 68 HA -0.04 0.29 0.91 -0.75 4.39 4.80 2vvrB1 THR 68 HB -0.05 0.16 0.05 -0.04 4.32 4.44 2vvrB1 THR 68 HG23 -0.05 0.04 -0.12 -0.04 1.22 1.06 2vvrB1 GLY 69 H -0.15 -0.17 -0.17 -0.55 8.43 7.38 2vvrB1 GLY 69 HA2 -0.19 -0.04 0.19 -0.51 4.01 3.46 2vvrB1 GLY 69 HA3 -0.13 0.29 0.37 -0.51 4.01 4.03 2vvrB1 VAL 70 H -0.13 -0.04 -0.37 -0.55 8.24 7.15 2vvrB1 VAL 70 HA -0.08 0.24 0.15 -0.75 4.13 3.69 2vvrB1 VAL 70 HB -0.09 -0.12 0.05 -0.04 2.12 1.92 2vvrB1 VAL 70 HG13 -0.04 0.05 -0.16 -0.04 0.97 0.77 2vvrB1 VAL 70 HG23 -0.05 0.05 -0.14 -0.04 0.95 0.78 2vvrB1 GLY 71 H -0.24 -0.01 -0.00 -0.55 8.43 7.63 2vvrB1 GLY 71 HA2 -0.08 0.20 0.31 -0.51 4.01 3.92 2vvrB1 GLY 71 HA3 -0.48 0.03 0.28 -0.51 4.01 3.34 2vvrB1 ILE 72 H -0.39 -0.10 -0.38 -0.55 8.25 6.84 2vvrB1 ILE 72 HA 0.14 0.09 0.30 -0.75 4.18 3.96 2vvrB1 ILE 72 HB -0.21 -0.21 -0.07 -0.04 1.89 1.36 2vvrB1 ILE 72 HG12 -0.02 0.12 -0.11 -0.04 1.49 1.43 2vvrB1 ILE 72 HG13 0.18 0.04 -0.09 -0.04 1.21 1.30 2vvrB1 ILE 72 HG23 -0.19 0.02 -0.29 -0.04 0.93 0.42 2vvrB1 ILE 72 HD13 -0.08 -0.03 -0.21 -0.04 0.88 0.52 2vvrB1 SER 73 H -0.11 0.28 -0.38 -0.55 8.46 7.70 2vvrB1 SER 73 HA -0.05 0.08 0.38 -0.75 4.49 4.15 2vvrB1 SER 73 HB2 -0.06 0.03 -0.21 -0.04 3.95 3.67 2vvrB1 SER 73 HB3 -0.11 -0.00 -0.06 -0.04 3.93 3.72 2vvrB1 ILE 74 H -0.02 0.51 -0.11 -0.55 8.25 8.07 2vvrB1 ILE 74 HA 0.01 0.11 0.49 -0.75 4.18 4.04 2vvrB1 ILE 74 HB 0.03 -0.02 0.13 -0.04 1.89 1.99 2vvrB1 ILE 74 HG12 -0.00 0.05 -0.01 -0.04 1.49 1.48 2vvrB1 ILE 74 HG13 -0.02 0.12 0.00 -0.04 1.21 1.28 2vvrB1 ILE 74 HG23 0.03 0.01 -0.14 -0.04 0.93 0.79 2vvrB1 ILE 74 HD13 -0.01 -0.04 -0.10 -0.04 0.88 0.69 2vvrB1 ALA 75 H 0.10 0.47 -0.10 -0.55 8.40 8.33 2vvrB1 ALA 75 HA 0.09 0.04 0.40 -0.75 4.34 4.12 2vvrB1 ALA 75 HB3 0.19 0.01 0.05 -0.04 1.41 1.61 2vvrB1 ALA 76 H 0.08 0.45 -0.19 -0.55 8.40 8.18 2vvrB1 ALA 76 HA 0.20 0.03 0.30 -0.75 4.34 4.12 2vvrB1 ALA 76 HB3 -0.01 -0.01 0.00 -0.04 1.41 1.35 2vvrB1 ASN 77 H 0.06 0.47 -0.28 -0.55 8.53 8.23 2vvrB1 ASN 77 HA 0.06 0.10 0.42 -0.75 4.76 4.59 2vvrB1 ASN 77 HB2 0.02 0.04 0.16 -0.04 2.88 3.07 2vvrB1 ASN 77 HB3 0.02 -0.01 0.06 -0.04 2.79 2.82 2vvrB1 ASN 77 HD21 0.00 0.25 0.09 -0.04 7.03 7.33 2vvrB1 ASN 77 HD22 0.00 -0.06 -0.06 -0.04 7.74 7.58 2vvrB1 LYS 78 H 0.07 0.32 -0.39 -0.55 8.42 7.87 2vvrB1 LYS 78 HA -0.03 0.06 0.56 -0.75 4.32 4.15 2vvrB1 LYS 78 HB2 -0.11 0.15 0.08 -0.04 1.87 1.95 2vvrB1 LYS 78 HB3 -0.16 -0.08 0.09 -0.04 1.79 1.60 2vvrB1 LYS 78 HG2 0.00 0.23 0.01 -0.04 1.46 1.66 2vvrB1 LYS 78 HG3 -0.04 -0.14 -0.01 -0.04 1.46 1.23 2vvrB1 LYS 78 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.61 2vvrB1 LYS 78 HD3 -0.02 0.07 -0.08 -0.04 1.68 1.61 2vvrB1 LYS 78 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.84 2vvrB1 LYS 78 HE3 -0.01 -0.08 -0.05 -0.04 2.99 2.81 2vvrB1 PHE 79 H 0.24 0.41 -0.41 -0.55 8.34 8.03 2vvrB1 PHE 79 HA -0.01 0.02 0.74 -0.75 4.62 4.61 2vvrB1 PHE 79 HB2 -0.01 0.17 0.10 -0.04 3.15 3.37 2vvrB1 PHE 79 HB3 -0.01 0.06 -0.07 -0.04 3.06 3.00 2vvrB1 PHE 79 HD2 -0.01 0.11 -0.01 -0.04 7.28 7.33 2vvrB1 PHE 79 HE2 -0.02 -0.06 -0.12 -0.04 7.38 7.14 2vvrB1 PHE 79 HZ -0.03 -0.09 -0.03 -0.04 7.32 7.13 2vvrB1 ALA 80 H 0.08 0.07 0.14 -0.55 8.40 8.15 2vvrB1 ALA 80 HA 0.04 0.07 0.52 -0.75 4.34 4.22 2vvrB1 ALA 80 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 2vvrB1 GLY 81 H 0.03 0.15 0.17 -0.55 8.43 8.23 2vvrB1 GLY 81 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 2vvrB1 GLY 81 HA3 0.03 0.14 0.57 -0.51 4.01 4.24 2vvrB1 ILE 82 H 0.06 0.41 -0.32 -0.55 8.25 7.86 2vvrB1 ILE 82 HA 0.03 0.11 0.81 -0.75 4.18 4.39 2vvrB1 ILE 82 HB 0.09 0.25 0.07 -0.04 1.89 2.26 2vvrB1 ILE 82 HG12 0.09 0.08 -0.27 -0.04 1.49 1.34 2vvrB1 ILE 82 HG13 0.02 -0.08 -0.03 -0.04 1.21 1.08 2vvrB1 ILE 82 HG23 0.03 -0.08 -0.34 -0.04 0.93 0.49 2vvrB1 ILE 82 HD13 -0.01 0.04 -0.14 -0.04 0.88 0.74 2vvrB1 ARG 83 H 0.03 0.18 0.12 -0.55 8.46 8.24 2vvrB1 ARG 83 HA 0.02 0.15 0.69 -0.75 4.34 4.45 2vvrB1 ARG 83 HB2 0.01 0.06 0.17 -0.04 1.90 2.10 2vvrB1 ARG 83 HB3 0.01 -0.01 0.01 -0.04 1.80 1.77 2vvrB1 ARG 83 HG2 0.00 -0.02 0.01 -0.04 1.67 1.63 2vvrB1 ARG 83 HG3 0.00 -0.02 -0.40 -0.04 1.67 1.21 2vvrB1 ARG 83 HD2 -0.04 0.09 0.04 -0.04 3.22 3.27 2vvrB1 ARG 83 HD3 -0.03 -0.09 -0.02 -0.04 3.22 3.05 2vvrB1 ALA 84 H 0.02 0.26 0.02 -0.55 8.40 8.15 2vvrB1 ALA 84 HA 0.00 0.27 0.85 -0.75 4.34 4.71 2vvrB1 ALA 84 HB3 -0.03 -0.00 -0.12 -0.04 1.41 1.23 2vvrB1 VAL 85 H -0.05 0.72 0.35 -0.55 8.24 8.72 2vvrB1 VAL 85 HA -0.01 0.15 0.93 -0.75 4.13 4.44 2vvrB1 VAL 85 HB 0.04 0.04 0.01 -0.04 2.12 2.17 2vvrB1 VAL 85 HG13 -0.03 0.03 0.13 -0.04 0.97 1.06 2vvrB1 VAL 85 HG23 -0.00 -0.02 -0.32 -0.04 0.95 0.57 2vvrB1 VAL 86 H -0.03 0.22 0.11 -0.55 8.24 7.99 2vvrB1 VAL 86 HA -0.06 0.41 0.92 -0.75 4.13 4.64 2vvrB1 VAL 86 HB -0.07 0.01 -0.10 -0.04 2.12 1.91 2vvrB1 VAL 86 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.82 2vvrB1 VAL 86 HG23 -0.05 -0.06 -0.34 -0.04 0.95 0.46 2vvrB1 CYS 87 H 0.02 0.55 0.30 -0.55 8.50 8.82 2vvrB1 CYS 87 HA 0.01 0.09 0.58 -0.75 4.58 4.51 2vvrB1 CYS 87 HB2 0.02 -0.18 0.18 -0.04 2.97 2.94 2vvrB1 CYS 87 HB3 0.01 0.17 -0.28 -0.04 2.97 2.82 2vvrB1 SER 88 H 0.01 0.13 0.17 -0.55 8.46 8.23 2vvrB1 SER 88 HA -0.02 0.17 0.76 -0.75 4.49 4.65 2vvrB1 SER 88 HB2 -0.01 0.03 0.14 -0.04 3.95 4.08 2vvrB1 SER 88 HB3 0.00 -0.00 -0.06 -0.04 3.93 3.83 2vvrB1 GLU 89 H 0.00 0.20 0.14 -0.55 8.60 8.39 2vvrB1 GLU 89 HA -0.01 0.21 0.50 -0.75 4.29 4.23 2vvrB1 GLU 89 HB2 0.04 -0.04 0.09 -0.04 2.09 2.15 2vvrB1 GLU 89 HB3 0.01 0.16 0.12 -0.04 1.99 2.24 2vvrB1 GLU 89 HG2 0.04 0.11 -0.04 -0.04 2.34 2.40 2vvrB1 GLU 89 HG3 0.02 -0.12 -0.19 -0.04 2.34 2.02 2vvrB1 PRO 90 HA 0.03 0.11 0.37 -0.51 4.44 4.44 2vvrB1 PRO 90 HB2 0.06 0.07 -0.08 -0.04 2.28 2.29 2vvrB1 PRO 90 HB3 0.03 0.19 -0.03 -0.04 2.02 2.17 2vvrB1 PRO 90 HG2 0.02 0.10 0.02 -0.04 2.03 2.12 2vvrB1 PRO 90 HG3 -0.01 0.06 -0.08 -0.04 2.03 1.96 2vvrB1 PRO 90 HD2 0.04 0.09 0.17 -0.04 3.68 3.94 2vvrB1 PRO 90 HD3 0.00 0.16 0.22 -0.04 3.65 3.99 2vvrB1 TYR 91 H 0.16 0.12 -0.12 -0.55 8.29 7.90 2vvrB1 TYR 91 HA 0.02 0.15 0.43 -0.75 4.56 4.41 2vvrB1 TYR 91 HB2 0.01 0.05 0.08 -0.04 3.06 3.16 2vvrB1 TYR 91 HB3 0.01 -0.06 0.05 -0.04 2.98 2.94 2vvrB1 TYR 91 HD2 0.01 -0.01 -0.09 -0.04 7.15 7.03 2vvrB1 TYR 91 HE2 0.01 0.04 -0.04 -0.04 6.85 6.82 2vvrB1 SER 92 H 0.12 0.08 -0.14 -0.55 8.46 7.98 2vvrB1 SER 92 HA -0.08 0.09 0.40 -0.75 4.49 4.15 2vvrB1 SER 92 HB2 0.04 -0.02 0.07 -0.04 3.95 4.00 2vvrB1 SER 92 HB3 0.02 0.09 -0.05 -0.04 3.93 3.96 2vvrB1 ALA 93 H 0.03 0.12 -0.32 -0.55 8.40 7.67 2vvrB1 ALA 93 HA 0.13 0.05 0.33 -0.75 4.34 4.09 2vvrB1 ALA 93 HB3 0.13 0.03 0.03 -0.04 1.41 1.57 2vvrB1 GLN 94 H 0.01 0.53 -0.10 -0.55 8.47 8.36 2vvrB1 GLN 94 HA 0.02 0.19 0.27 -0.75 4.36 4.09 2vvrB1 GLN 94 HB2 0.01 0.02 0.08 -0.04 2.15 2.22 2vvrB1 GLN 94 HB3 -0.12 -0.00 0.18 -0.04 2.02 2.04 2vvrB1 GLN 94 HG2 -0.06 -0.05 -0.16 -0.04 2.40 2.08 2vvrB1 GLN 94 HG3 -0.02 0.11 0.03 -0.04 2.39 2.47 2vvrB1 GLN 94 HE21 0.04 -0.05 -0.02 -0.04 6.97 6.89 2vvrB1 GLN 94 HE22 0.02 0.11 -0.01 -0.04 7.69 7.76 2vvrB1 LEU 95 H -0.30 0.64 -0.05 -0.55 8.37 8.10 2vvrB1 LEU 95 HA -0.16 0.03 0.39 -0.75 4.35 3.86 2vvrB1 LEU 95 HB2 -0.76 0.05 0.10 -0.04 1.64 0.99 2vvrB1 LEU 95 HB3 -0.29 0.02 0.03 -0.04 1.64 1.36 2vvrB1 LEU 95 HG -0.12 -0.05 0.00 -0.04 1.64 1.44 2vvrB1 LEU 95 HD13 -0.08 0.00 0.02 -0.04 0.93 0.83 2vvrB1 LEU 95 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.81 2vvrB1 SER 96 H -0.05 0.53 -0.24 -0.55 8.46 8.16 2vvrB1 SER 96 HA -0.01 -0.04 0.47 -0.75 4.49 4.15 2vvrB1 SER 96 HB2 0.06 -0.07 0.04 -0.04 3.95 3.94 2vvrB1 SER 96 HB3 0.03 0.09 0.12 -0.04 3.93 4.13 2vvrB1 ARG 97 H 0.03 0.45 -0.29 -0.55 8.46 8.09 2vvrB1 ARG 97 HA -0.05 0.00 0.59 -0.75 4.34 4.13 2vvrB1 ARG 97 HB2 -0.08 0.11 0.13 -0.04 1.90 2.03 2vvrB1 ARG 97 HB3 -0.14 0.03 -0.24 -0.04 1.80 1.41 2vvrB1 ARG 97 HG2 -0.11 -0.07 0.03 -0.04 1.67 1.48 2vvrB1 ARG 97 HG3 -0.46 0.26 0.13 -0.04 1.67 1.55 2vvrB1 ARG 97 HD2 -0.29 -0.03 0.02 -0.04 3.22 2.88 2vvrB1 ARG 97 HD3 -1.60 -0.05 -0.05 -0.04 3.22 1.48 2vvrB1 GLN 98 H -0.04 0.46 0.02 -0.55 8.47 8.36 2vvrB1 GLN 98 HA 0.02 0.23 0.49 -0.75 4.36 4.35 2vvrB1 GLN 98 HB2 -0.08 -0.03 0.22 -0.04 2.15 2.22 2vvrB1 GLN 98 HB3 -0.07 -0.09 0.09 -0.04 2.02 1.92 2vvrB1 GLN 98 HG2 -0.03 0.14 0.13 -0.04 2.40 2.60 2vvrB1 GLN 98 HG3 -0.04 0.12 0.10 -0.04 2.39 2.52 2vvrB1 GLN 98 HE21 -0.00 -0.07 -0.01 -0.04 6.97 6.85 2vvrB1 GLN 98 HE22 -0.02 0.03 0.04 -0.04 7.69 7.70 2vvrB1 ASN 99 H -0.08 0.68 -0.03 -0.55 8.53 8.55 2vvrB1 ASN 99 HA -0.58 0.12 0.84 -0.75 4.76 4.38 2vvrB1 ASN 99 HB2 -0.14 0.09 0.05 -0.04 2.88 2.84 2vvrB1 ASN 99 HB3 -0.25 -0.05 0.00 -0.04 2.79 2.46 2vvrB1 ASN 99 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.92 2vvrB1 ASN 99 HD22 -0.05 -0.01 -0.03 -0.04 7.74 7.62 2vvrB1 ASN 100 H -0.02 0.28 -0.07 -0.55 8.53 8.17 2vvrB1 ASN 100 HA 0.00 0.16 0.88 -0.75 4.76 5.05 2vvrB1 ASN 100 HB2 -0.00 0.10 0.10 -0.04 2.88 3.04 2vvrB1 ASN 100 HB3 -0.00 -0.02 0.11 -0.04 2.79 2.83 2vvrB1 ASN 100 HD21 0.02 -0.05 -0.11 -0.04 7.03 6.84 2vvrB1 ASN 100 HD22 0.02 0.06 -0.10 -0.04 7.74 7.68 2vvrB1 ASP 101 H -0.10 0.18 -0.15 -0.55 8.40 7.78 2vvrB1 ASP 101 HA -0.28 0.13 0.40 -0.75 4.63 4.13 2vvrB1 ASP 101 HB2 -1.81 -0.12 -0.10 -0.04 2.71 0.64 2vvrB1 ASP 101 HB3 -0.48 0.07 0.07 -0.04 2.70 2.31 2vvrB1 THR 102 H 0.00 0.22 -0.17 -0.55 8.28 7.78 2vvrB1 THR 102 HA 0.06 0.05 0.43 -0.75 4.39 4.17 2vvrB1 THR 102 HB 0.27 0.03 0.05 -0.04 4.32 4.63 2vvrB1 THR 102 HG23 0.07 -0.02 -0.19 -0.04 1.22 1.05 2vvrB1 ASN 103 H 0.13 0.26 0.42 -0.55 8.53 8.80 2vvrB1 ASN 103 HA 0.21 0.27 1.00 -0.75 4.76 5.49 2vvrB1 ASN 103 HB2 0.08 -0.00 0.24 -0.04 2.88 3.16 2vvrB1 ASN 103 HB3 0.03 0.13 0.11 -0.04 2.79 3.01 2vvrB1 ASN 103 HD21 0.02 0.47 0.32 -0.04 7.03 7.79 2vvrB1 ASN 103 HD22 0.01 0.03 0.09 -0.04 7.74 7.83 2vvrB1 VAL 104 H 0.20 0.38 0.24 -0.55 8.24 8.51 2vvrB1 VAL 104 HA 0.00 0.28 0.90 -0.75 4.13 4.56 2vvrB1 VAL 104 HB -0.01 -0.08 -0.08 -0.04 2.12 1.90 2vvrB1 VAL 104 HG13 -0.14 -0.03 -0.28 -0.04 0.97 0.48 2vvrB1 VAL 104 HG23 0.00 -0.00 -0.22 -0.04 0.95 0.69 2vvrB1 LEU 105 H -0.65 0.74 0.33 -0.55 8.37 8.24 2vvrB1 LEU 105 HA -0.53 0.21 0.99 -0.75 4.35 4.27 2vvrB1 LEU 105 HB2 -2.55 0.07 -0.01 -0.04 1.64 -0.90 2vvrB1 LEU 105 HB3 -1.35 0.04 0.15 -0.04 1.64 0.44 2vvrB1 LEU 105 HG -0.15 -0.08 -0.36 -0.04 1.64 1.01 2vvrB1 LEU 105 HD13 -0.29 0.02 -0.03 -0.04 0.93 0.59 2vvrB1 LEU 105 HD23 -0.17 -0.01 -0.16 -0.04 0.89 0.51 2vvrB1 ALA 106 H -0.22 0.86 0.41 -0.55 8.40 8.91 2vvrB1 ALA 106 HA -0.44 0.36 0.99 -0.75 4.34 4.49 2vvrB1 ALA 106 HB3 -0.20 -0.06 0.01 -0.04 1.41 1.12 2vvrB1 PHE 107 H -0.65 0.49 0.39 -0.55 8.34 8.02 2vvrB1 PHE 107 HA -0.09 0.14 0.48 -0.75 4.62 4.39 2vvrB1 PHE 107 HB2 -0.07 -0.11 0.15 -0.04 3.15 3.08 2vvrB1 PHE 107 HB3 -0.09 0.22 0.18 -0.04 3.06 3.33 2vvrB1 PHE 107 HD2 -0.11 0.01 -0.39 -0.04 7.28 6.75 2vvrB1 PHE 107 HE2 -0.06 0.02 -0.18 -0.04 7.38 7.11 2vvrB1 PHE 107 HZ 0.01 0.03 -0.17 -0.04 7.32 7.15 2vvrB1 GLY 108 H 0.15 0.26 0.11 -0.55 8.43 8.40 2vvrB1 GLY 108 HA2 -0.04 0.13 0.38 -0.51 4.01 3.98 2vvrB1 GLY 108 HA3 -0.00 0.02 0.10 -0.51 4.01 3.61 2vvrB1 SER 109 H -0.02 0.47 0.23 -0.55 8.46 8.59 2vvrB1 SER 109 HA 0.05 0.16 0.45 -0.75 4.49 4.40 2vvrB1 SER 109 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 2vvrB1 SER 109 HB3 0.00 -0.03 0.08 -0.04 3.93 3.94 2vvrB1 ARG 110 H -0.01 0.43 -0.06 -0.55 8.46 8.27 2vvrB1 ARG 110 HA -0.00 0.21 0.81 -0.75 4.34 4.60 2vvrB1 ARG 110 HB2 -0.02 -0.00 0.06 -0.04 1.90 1.89 2vvrB1 ARG 110 HB3 -0.01 0.03 0.13 -0.04 1.80 1.91 2vvrB1 ARG 110 HG2 -0.03 -0.16 -0.05 -0.04 1.67 1.39 2vvrB1 ARG 110 HG3 -0.02 -0.04 0.02 -0.04 1.67 1.59 2vvrB1 ARG 110 HD2 -0.00 0.04 0.04 -0.04 3.22 3.26 2vvrB1 ARG 110 HD3 -0.00 0.18 -0.15 -0.04 3.22 3.21 2vvrB1 VAL 111 H 0.01 0.29 -0.25 -0.55 8.24 7.74 2vvrB1 VAL 111 HA -0.01 0.17 0.84 -0.75 4.13 4.38 2vvrB1 VAL 111 HB 0.01 -0.03 0.24 -0.04 2.12 2.30 2vvrB1 VAL 111 HG13 -0.00 0.00 -0.05 -0.04 0.97 0.88 2vvrB1 VAL 111 HG23 -0.01 0.00 -0.01 -0.04 0.95 0.89 2vvrB1 VAL 112 H 0.02 0.57 0.29 -0.55 8.24 8.58 2vvrB1 VAL 112 HA -0.02 0.19 0.99 -0.75 4.13 4.53 2vvrB1 VAL 112 HB -0.08 -0.03 0.03 -0.04 2.12 2.00 2vvrB1 VAL 112 HG13 -0.04 0.00 0.01 -0.04 0.97 0.90 2vvrB1 VAL 112 HG23 -0.05 0.01 -0.06 -0.04 0.95 0.81 2vvrB1 GLY 113 H -0.04 0.10 0.15 -0.55 8.43 8.10 2vvrB1 GLY 113 HA2 -0.02 0.24 0.68 -0.51 4.01 4.40 2vvrB1 GLY 113 HA3 -0.03 0.02 0.34 -0.51 4.01 3.83 2vvrB1 LEU 114 H -0.03 0.21 0.14 -0.55 8.37 8.14 2vvrB1 LEU 114 HA -0.05 0.11 0.20 -0.75 4.35 3.85 2vvrB1 LEU 114 HB2 -0.03 0.07 0.11 -0.04 1.64 1.75 2vvrB1 LEU 114 HB3 -0.04 -0.02 0.13 -0.04 1.64 1.67 2vvrB1 LEU 114 HG -0.07 0.01 -0.33 -0.04 1.64 1.21 2vvrB1 LEU 114 HD13 -0.04 0.00 -0.07 -0.04 0.93 0.78 2vvrB1 LEU 114 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 2vvrB1 GLU 115 H -0.06 0.10 -0.08 -0.55 8.60 8.01 2vvrB1 GLU 115 HA -0.12 0.15 0.43 -0.75 4.29 4.00 2vvrB1 GLU 115 HB2 -0.05 -0.02 0.05 -0.04 2.09 2.02 2vvrB1 GLU 115 HB3 -0.06 0.08 0.03 -0.04 1.99 2.00 2vvrB1 GLU 115 HG2 -0.04 -0.09 0.04 -0.04 2.34 2.20 2vvrB1 GLU 115 HG3 -0.04 0.07 0.01 -0.04 2.34 2.35 2vvrB1 LEU 116 H -0.08 0.05 -0.19 -0.55 8.37 7.60 2vvrB1 LEU 116 HA -0.08 0.10 0.54 -0.75 4.35 4.16 2vvrB1 LEU 116 HB2 -0.06 0.00 0.10 -0.04 1.64 1.64 2vvrB1 LEU 116 HB3 -0.08 0.02 0.09 -0.04 1.64 1.62 2vvrB1 LEU 116 HG -0.10 0.00 -0.21 -0.04 1.64 1.29 2vvrB1 LEU 116 HD13 -0.05 -0.02 0.07 -0.04 0.93 0.89 2vvrB1 LEU 116 HD23 -0.04 0.04 0.09 -0.04 0.89 0.94 2vvrB1 ALA 117 H -0.17 0.49 -0.25 -0.55 8.40 7.93 2vvrB1 ALA 117 HA -0.55 -0.00 0.35 -0.75 4.34 3.39 2vvrB1 ALA 117 HB3 -0.42 0.04 -0.05 -0.04 1.41 0.94 2vvrB1 LYS 118 H -0.22 0.46 -0.18 -0.55 8.42 7.93 2vvrB1 LYS 118 HA -0.27 0.05 0.42 -0.75 4.32 3.76 2vvrB1 LYS 118 HB2 -0.28 0.07 0.12 -0.04 1.87 1.74 2vvrB1 LYS 118 HB3 -0.84 0.03 0.02 -0.04 1.79 0.96 2vvrB1 LYS 118 HG2 -0.29 -0.06 -0.02 -0.04 1.46 1.05 2vvrB1 LYS 118 HG3 -0.21 0.20 0.02 -0.04 1.46 1.43 2vvrB1 LYS 118 HD2 -0.53 0.04 -0.02 -0.04 1.69 1.13 2vvrB1 LYS 118 HD3 -0.15 -0.05 -0.10 -0.04 1.68 1.33 2vvrB1 LYS 118 HE2 -0.18 -0.05 -0.03 -0.04 2.99 2.69 2vvrB1 LYS 118 HE3 -0.27 0.05 -0.03 -0.04 2.99 2.70 2vvrB1 MET 119 H -0.14 0.43 -0.21 -0.55 8.47 8.00 2vvrB1 MET 119 HA -0.02 0.06 0.44 -0.75 4.52 4.24 2vvrB1 MET 119 HB2 -0.05 0.02 0.12 -0.04 2.15 2.20 2vvrB1 MET 119 HB3 -0.07 0.09 0.17 -0.04 2.03 2.18 2vvrB1 MET 119 HG2 -0.01 -0.05 -0.19 -0.04 2.63 2.34 2vvrB1 MET 119 HG3 -0.00 0.02 0.04 -0.04 2.56 2.58 2vvrB1 MET 119 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.06 2vvrB1 ILE 120 H -0.15 0.49 -0.26 -0.55 8.25 7.79 2vvrB1 ILE 120 HA -0.02 -0.07 0.37 -0.75 4.18 3.71 2vvrB1 ILE 120 HB -0.35 0.15 0.05 -0.04 1.89 1.70 2vvrB1 ILE 120 HG12 -0.06 -0.19 -0.54 -0.04 1.49 0.65 2vvrB1 ILE 120 HG13 -0.12 0.19 -0.13 -0.04 1.21 1.11 2vvrB1 ILE 120 HG23 -0.08 -0.00 -0.27 -0.04 0.93 0.54 2vvrB1 ILE 120 HD13 -0.17 0.00 -0.40 -0.04 0.88 0.27 2vvrB1 VAL 121 H -0.12 0.60 -0.12 -0.55 8.24 8.06 2vvrB1 VAL 121 HA 0.19 0.01 0.40 -0.75 4.13 3.97 2vvrB1 VAL 121 HB 0.08 0.09 0.12 -0.04 2.12 2.37 2vvrB1 VAL 121 HG13 0.26 0.01 -0.18 -0.04 0.97 1.02 2vvrB1 VAL 121 HG23 0.10 0.01 -0.06 -0.04 0.95 0.96 2vvrB1 ASP 122 H 0.09 0.58 -0.20 -0.55 8.40 8.32 2vvrB1 ASP 122 HA 0.13 0.07 0.31 -0.75 4.63 4.39 2vvrB1 ASP 122 HB2 0.07 0.03 0.15 -0.04 2.71 2.92 2vvrB1 ASP 122 HB3 0.08 -0.02 -0.01 -0.04 2.70 2.70 2vvrB1 ALA 123 H 0.09 0.40 -0.25 -0.55 8.40 8.09 2vvrB1 ALA 123 HA 0.05 0.03 0.29 -0.75 4.34 3.97 2vvrB1 ALA 123 HB3 0.06 -0.02 0.11 -0.04 1.41 1.53 2vvrB1 TRP 124 H 0.28 0.46 -0.20 -0.55 7.97 7.97 2vvrB1 TRP 124 HA -0.00 0.02 0.28 -0.75 4.62 4.16 2vvrB1 TRP 124 HB2 0.02 -0.09 0.03 -0.04 3.23 3.15 2vvrB1 TRP 124 HB3 0.04 0.08 0.08 -0.04 3.23 3.39 2vvrB1 TRP 124 HD1 -0.01 0.04 -0.03 -0.04 7.22 7.18 2vvrB1 TRP 124 HE1 -0.01 -0.03 -0.22 -0.04 10.20 9.90 2vvrB1 TRP 124 HE3 0.05 0.03 -0.17 -0.04 7.59 7.47 2vvrB1 TRP 124 HZ2 -0.01 -0.11 -0.68 -0.04 7.44 6.60 2vvrB1 TRP 124 HZ3 0.04 -0.04 -0.22 -0.04 7.13 6.86 2vvrB1 TRP 124 HH2 0.00 -0.02 -0.17 -0.04 7.19 6.97 2vvrB1 LEU 125 H 0.24 0.54 -0.10 -0.55 8.37 8.50 2vvrB1 LEU 125 HA -0.21 0.07 0.42 -0.75 4.35 3.88 2vvrB1 LEU 125 HB2 0.09 0.01 0.07 -0.04 1.64 1.77 2vvrB1 LEU 125 HB3 0.02 0.05 -0.02 -0.04 1.64 1.64 2vvrB1 LEU 125 HG 0.37 0.01 -0.01 -0.04 1.64 1.97 2vvrB1 LEU 125 HD13 0.12 -0.03 -0.12 -0.04 0.93 0.86 2vvrB1 LEU 125 HD23 0.14 0.02 -0.08 -0.04 0.89 0.92 2vvrB1 GLY 126 H 0.01 0.39 -0.26 -0.55 8.43 8.03 2vvrB1 GLY 126 HA2 -0.03 0.07 0.48 -0.51 4.01 4.02 2vvrB1 GLY 126 HA3 -0.01 -0.08 0.29 -0.51 4.01 3.70 2vvrB1 ALA 127 H -0.11 0.31 -0.41 -0.55 8.40 7.65 2vvrB1 ALA 127 HA -0.04 -0.01 0.59 -0.75 4.34 4.12 2vvrB1 ALA 127 HB3 -0.07 0.00 0.10 -0.04 1.41 1.41 2vvrB1 GLN 128 H -0.04 0.08 0.17 -0.55 8.47 8.13 2vvrB1 GLN 128 HA -0.05 0.22 0.83 -0.75 4.36 4.61 2vvrB1 GLN 128 HB2 -0.03 -0.09 0.04 -0.04 2.15 2.03 2vvrB1 GLN 128 HB3 -0.02 0.07 -0.03 -0.04 2.02 2.01 2vvrB1 GLN 128 HG2 -0.04 0.13 -0.21 -0.04 2.40 2.24 2vvrB1 GLN 128 HG3 -0.03 -0.03 -0.02 -0.04 2.39 2.27 2vvrB1 GLN 128 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.84 2vvrB1 GLN 128 HE22 -0.03 0.08 -0.05 -0.04 7.69 7.65 2vvrB1 TYR 129 H 0.08 0.17 0.10 -0.55 8.29 8.09 2vvrB1 TYR 129 HA -0.06 0.18 0.64 -0.75 4.56 4.57 2vvrB1 TYR 129 HB2 -0.06 0.11 0.15 -0.04 3.06 3.22 2vvrB1 TYR 129 HB3 -0.04 -0.03 0.16 -0.04 2.98 3.03 2vvrB1 TYR 129 HD2 -0.03 0.14 -0.05 -0.04 7.15 7.17 2vvrB1 TYR 129 HE2 0.02 0.08 -0.12 -0.04 6.85 6.78 2vvrB1 GLU 130 H -0.22 0.60 0.39 -0.55 8.60 8.83 2vvrB1 GLU 130 HA -0.16 0.13 0.53 -0.75 4.29 4.04 2vvrB1 GLU 130 HB2 -0.01 0.12 0.18 -0.04 2.09 2.34 2vvrB1 GLU 130 HB3 -0.01 -0.09 0.08 -0.04 1.99 1.92 2vvrB1 GLU 130 HG2 -0.03 -0.03 0.00 -0.04 2.34 2.24 2vvrB1 GLU 130 HG3 -0.04 0.16 -0.01 -0.04 2.34 2.40 2vvrB1 GLY 131 H -1.66 0.10 -0.03 -0.55 8.43 6.29 2vvrB1 GLY 131 HA2 -0.52 0.01 0.28 -0.51 4.01 3.27 2vvrB1 GLY 131 HA3 -0.31 0.07 0.42 -0.51 4.01 3.68 2vvrB1 GLY 132 H -0.08 0.14 0.21 -0.55 8.43 8.16 2vvrB1 GLY 132 HA2 -0.07 0.07 0.39 -0.51 4.01 3.89 2vvrB1 GLY 132 HA3 -0.12 0.10 0.51 -0.51 4.01 3.99 2vvrB1 ARG 133 H -0.22 0.20 0.22 -0.55 8.46 8.12 2vvrB1 ARG 133 HA -0.08 0.06 0.43 -0.75 4.34 3.98 2vvrB1 ARG 133 HB2 -0.11 0.01 0.13 -0.04 1.90 1.89 2vvrB1 ARG 133 HB3 -0.15 0.01 0.16 -0.04 1.80 1.78 2vvrB1 ARG 133 HG2 -0.61 0.01 0.08 -0.04 1.67 1.11 2vvrB1 ARG 133 HG3 -0.44 0.04 -0.25 -0.04 1.67 0.98 2vvrB1 ARG 133 HD2 -0.08 -0.00 -0.01 -0.04 3.22 3.08 2vvrB1 ARG 133 HD3 -0.12 -0.01 0.03 -0.04 3.22 3.09 2vvrB1 HIS 134 H -0.28 0.36 -0.40 -0.55 8.41 7.55 2vvrB1 HIS 134 HA 0.06 0.05 0.48 -0.75 4.63 4.46 2vvrB1 HIS 134 HB2 0.08 0.01 0.06 -0.04 3.26 3.37 2vvrB1 HIS 134 HB3 0.17 0.39 0.22 -0.04 3.20 3.93 2vvrB1 HIS 134 HD2 -0.09 0.15 0.06 -0.04 6.97 7.04 2vvrB1 HIS 134 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.68 2vvrB1 GLN 135 H 0.09 0.33 -0.39 -0.55 8.47 7.95 2vvrB1 GLN 135 HA 0.23 0.09 0.29 -0.75 4.36 4.21 2vvrB1 GLN 135 HB2 0.11 -0.06 0.07 -0.04 2.15 2.23 2vvrB1 GLN 135 HB3 0.06 0.07 0.06 -0.04 2.02 2.17 2vvrB1 GLN 135 HG2 0.07 0.01 0.00 -0.04 2.40 2.45 2vvrB1 GLN 135 HG3 0.07 -0.01 -0.11 -0.04 2.39 2.30 2vvrB1 GLN 135 HE21 0.06 0.08 -0.01 -0.04 6.97 7.05 2vvrB1 GLN 135 HE22 0.06 -0.01 -0.01 -0.04 7.69 7.69 2vvrB1 GLN 136 H 0.04 0.21 -0.27 -0.55 8.47 7.91 2vvrB1 GLN 136 HA 0.03 0.05 0.42 -0.75 4.36 4.11 2vvrB1 GLN 136 HB2 0.01 -0.02 0.08 -0.04 2.15 2.19 2vvrB1 GLN 136 HB3 0.02 0.18 0.10 -0.04 2.02 2.28 2vvrB1 GLN 136 HG2 0.02 0.02 -0.38 -0.04 2.40 2.02 2vvrB1 GLN 136 HG3 0.02 -0.02 -0.02 -0.04 2.39 2.33 2vvrB1 GLN 136 HE21 0.00 -0.04 0.01 -0.04 6.97 6.91 2vvrB1 GLN 136 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 2vvrB1 ARG 137 H 0.07 0.25 -0.23 -0.55 8.46 8.01 2vvrB1 ARG 137 HA 0.04 0.02 0.51 -0.75 4.34 4.16 2vvrB1 ARG 137 HB2 0.11 0.19 0.21 -0.04 1.90 2.37 2vvrB1 ARG 137 HB3 0.07 -0.02 0.03 -0.04 1.80 1.83 2vvrB1 ARG 137 HG2 0.05 -0.03 0.03 -0.04 1.67 1.68 2vvrB1 ARG 137 HG3 0.05 -0.05 0.03 -0.04 1.67 1.66 2vvrB1 ARG 137 HD2 0.12 0.06 0.03 -0.04 3.22 3.38 2vvrB1 ARG 137 HD3 0.11 -0.01 0.02 -0.04 3.22 3.30 2vvrB1 VAL 138 H 0.10 0.60 0.03 -0.55 8.24 8.42 2vvrB1 VAL 138 HA 0.02 0.03 0.50 -0.75 4.13 3.93 2vvrB1 VAL 138 HB 0.07 0.01 0.13 -0.04 2.12 2.29 2vvrB1 VAL 138 HG13 -0.05 0.00 -0.10 -0.04 0.97 0.79 2vvrB1 VAL 138 HG23 0.02 0.05 -0.03 -0.04 0.95 0.95 2vvrB1 GLU 139 H 0.05 0.80 -0.06 -0.55 8.60 8.84 2vvrB1 GLU 139 HA 0.02 0.01 0.43 -0.75 4.29 3.99 2vvrB1 GLU 139 HB2 0.03 0.10 0.17 -0.04 2.09 2.35 2vvrB1 GLU 139 HB3 0.02 -0.06 0.02 -0.04 1.99 1.93 2vvrB1 GLU 139 HG2 0.03 -0.03 0.04 -0.04 2.34 2.34 2vvrB1 GLU 139 HG3 0.04 0.12 0.05 -0.04 2.34 2.51 2vvrB1 ALA 140 H 0.03 0.42 -0.32 -0.55 8.40 7.98 2vvrB1 ALA 140 HA 0.02 0.00 0.56 -0.75 4.34 4.17 2vvrB1 ALA 140 HB3 0.02 0.04 0.14 -0.04 1.41 1.56 2vvrB1 ILE 141 H 0.02 0.44 -0.09 -0.55 8.25 8.07 2vvrB1 ILE 141 HA 0.01 -0.01 0.52 -0.75 4.18 3.95 2vvrB1 ILE 141 HB 0.01 0.17 0.21 -0.04 1.89 2.24 2vvrB1 ILE 141 HG12 0.02 -0.08 0.06 -0.04 1.49 1.44 2vvrB1 ILE 141 HG13 0.02 0.16 0.12 -0.04 1.21 1.46 2vvrB1 ILE 141 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.83 2vvrB1 ILE 141 HD13 0.01 -0.02 0.02 -0.04 0.88 0.86 2vvrB1 THR 142 H 0.01 0.47 -0.08 -0.55 8.28 8.14 2vvrB1 THR 142 HA 0.01 -0.01 0.44 -0.75 4.39 4.08 2vvrB1 THR 142 HB 0.01 0.13 0.13 -0.04 4.32 4.55 2vvrB1 THR 142 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.14 2vvrB1 ALA 143 H 0.01 0.37 -0.28 -0.55 8.40 7.96 2vvrB1 ALA 143 HA 0.01 0.05 0.40 -0.75 4.34 4.04 2vvrB1 ALA 143 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 2vvrB1 ILE 144 H 0.01 0.41 -0.26 -0.55 8.25 7.85 2vvrB1 ILE 144 HA 0.00 -0.03 0.36 -0.75 4.18 3.75 2vvrB1 ILE 144 HB 0.01 0.18 0.13 -0.04 1.89 2.17 2vvrB1 ILE 144 HG12 0.01 -0.10 0.05 -0.04 1.49 1.41 2vvrB1 ILE 144 HG13 0.01 0.22 0.16 -0.04 1.21 1.56 2vvrB1 ILE 144 HG23 0.00 -0.03 -0.04 -0.04 0.93 0.81 2vvrB1 ILE 144 HD13 0.01 -0.03 0.04 -0.04 0.88 0.86 2vvrB1 GLU 145 H 0.00 0.30 -0.18 -0.55 8.60 8.18 2vvrB1 GLU 145 HA -0.00 -0.02 0.52 -0.75 4.29 4.03 2vvrB1 GLU 145 HB2 0.01 0.34 0.16 -0.04 2.09 2.55 2vvrB1 GLU 145 HB3 0.00 -0.12 0.03 -0.04 1.99 1.87 2vvrB1 GLU 145 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 2vvrB1 GLU 145 HG3 0.01 0.08 0.08 -0.04 2.34 2.46 2vvrB1 GLN 146 H 0.00 0.35 -0.43 -0.55 8.47 7.84 2vvrB1 GLN 146 HA 0.00 0.16 0.17 -0.75 4.36 3.93 2vvrB1 GLN 146 HB2 -0.00 0.14 0.38 -0.04 2.15 2.63 2vvrB1 GLN 146 HB3 0.00 -0.12 0.09 -0.04 2.02 1.95 2vvrB1 GLN 146 HG2 -0.00 0.20 -0.58 -0.04 2.40 1.98 2vvrB1 GLN 146 HG3 -0.00 -0.10 -0.05 -0.04 2.39 2.19 2vvrB1 GLN 146 HE21 0.00 -0.15 0.00 -0.04 6.97 6.78 2vvrB1 GLN 146 HE22 0.00 0.23 0.02 -0.04 7.69 7.90