============================================================================= 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 72.491 -18.432 13.779 -99.200 -91.000 HIS 10 0.900 59.417 -22.741 12.388 -99.200 -91.000 PHE 13 1.000 64.296 -14.681 14.121 -99.200 -91.000 HIS 17 0.900 67.516 -10.842 16.052 -99.200 -91.000 HIS 22 0.900 78.779 -15.730 23.673 -99.200 -91.000 TRP 36 1.040 67.741 -13.416 7.253 -99.200 -91.000 TRP6 36 1.020 67.770 -15.126 5.617 -99.200 -91.000 TYR 43 0.840 64.432 -30.225 10.331 -99.200 -91.000 HIS 45 0.900 67.225 -23.213 2.023 -99.200 -91.000 TYR 46 0.840 66.440 -21.664 6.881 -99.200 -91.000 PHE 79 1.000 74.452 -31.149 3.048 -99.200 -91.000 TYR 91 0.840 83.192 -34.301 28.807 -99.200 -91.000 PHE 107 1.000 73.227 -23.560 20.506 -99.200 -91.000 TRP 124 1.040 81.941 -26.772 18.590 -99.200 -91.000 TRP6 124 1.020 81.843 -25.362 16.689 -99.200 -91.000 TYR 129 0.840 91.278 -34.023 15.454 -99.200 -91.000 HIS 134 0.900 91.279 -38.808 20.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vvrA1 MET 1 HA -0.04 -0.11 0.13 -0.75 4.52 3.76 2vvrA1 MET 1 HB2 -0.10 0.05 0.08 -0.04 2.15 2.15 2vvrA1 MET 1 HB3 -0.01 -0.09 -0.10 -0.04 2.03 1.79 2vvrA1 MET 1 HG2 -0.28 0.04 0.02 -0.04 2.63 2.37 2vvrA1 MET 1 HG3 -0.60 0.01 -0.05 -0.04 2.56 1.88 2vvrA1 MET 1 HE3 -0.42 0.00 0.05 -0.04 2.10 1.69 2vvrA1 LYS 2 H -0.00 0.05 0.14 -0.55 8.42 8.05 2vvrA1 LYS 2 HA 0.01 0.25 0.77 -0.75 4.32 4.59 2vvrA1 LYS 2 HB2 0.00 -0.05 0.13 -0.04 1.87 1.92 2vvrA1 LYS 2 HB3 0.01 -0.03 0.06 -0.04 1.79 1.79 2vvrA1 LYS 2 HG2 -0.01 0.06 -0.06 -0.04 1.46 1.41 2vvrA1 LYS 2 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.39 2vvrA1 LYS 2 HD2 -0.00 0.09 0.08 -0.04 1.69 1.82 2vvrA1 LYS 2 HD3 -0.01 0.04 -0.04 -0.04 1.68 1.63 2vvrA1 LYS 2 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 2vvrA1 LYS 2 HE3 -0.00 -0.05 0.01 -0.04 2.99 2.91 2vvrA1 LYS 3 H 0.02 0.08 0.17 -0.55 8.42 8.14 2vvrA1 LYS 3 HA 0.05 0.29 0.85 -0.75 4.32 4.75 2vvrA1 LYS 3 HB2 0.04 0.03 0.02 -0.04 1.87 1.92 2vvrA1 LYS 3 HB3 0.03 0.00 0.13 -0.04 1.79 1.91 2vvrA1 LYS 3 HG2 0.02 -0.07 0.07 -0.04 1.46 1.44 2vvrA1 LYS 3 HG3 0.03 -0.12 0.13 -0.04 1.46 1.46 2vvrA1 LYS 3 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 2vvrA1 LYS 3 HD3 0.02 0.09 0.03 -0.04 1.68 1.77 2vvrA1 LYS 3 HE2 0.03 0.03 0.02 -0.04 2.99 3.03 2vvrA1 LYS 3 HE3 0.03 -0.06 -0.04 -0.04 2.99 2.88 2vvrA1 ILE 4 H 0.07 0.69 0.25 -0.55 8.25 8.72 2vvrA1 ILE 4 HA 0.11 0.29 0.84 -0.75 4.18 4.67 2vvrA1 ILE 4 HB 0.13 -0.03 -0.12 -0.04 1.89 1.82 2vvrA1 ILE 4 HG12 0.12 -0.02 -0.61 -0.04 1.49 0.94 2vvrA1 ILE 4 HG13 0.22 0.00 -0.30 -0.04 1.21 1.09 2vvrA1 ILE 4 HG23 0.16 -0.04 -0.45 -0.04 0.93 0.56 2vvrA1 ILE 4 HD13 0.26 0.03 -0.31 -0.04 0.88 0.82 2vvrA1 ALA 5 H 0.07 0.63 0.40 -0.55 8.40 8.95 2vvrA1 ALA 5 HA 0.08 0.24 1.04 -0.75 4.34 4.95 2vvrA1 ALA 5 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 2vvrA1 PHE 6 H 0.18 0.64 0.34 -0.55 8.34 8.94 2vvrA1 PHE 6 HA -0.06 0.27 1.00 -0.75 4.62 5.07 2vvrA1 PHE 6 HB2 -0.02 0.03 -0.08 -0.04 3.15 3.05 2vvrA1 PHE 6 HB3 -0.03 -0.07 0.04 -0.04 3.06 2.97 2vvrA1 PHE 6 HD2 -0.09 -0.04 -0.27 -0.04 7.28 6.84 2vvrA1 PHE 6 HE2 -0.14 -0.04 -0.27 -0.04 7.38 6.89 2vvrA1 PHE 6 HZ -0.15 -0.10 -0.22 -0.04 7.32 6.81 2vvrA1 GLY 7 H -0.88 0.64 0.44 -0.55 8.43 8.08 2vvrA1 GLY 7 HA2 -0.27 0.41 0.80 -0.51 4.01 4.43 2vvrA1 GLY 7 HA3 -0.25 0.00 0.29 -0.51 4.01 3.54 2vvrA1 CYS 8 H -0.44 0.61 0.58 -0.55 8.50 8.70 2vvrA1 CYS 8 HA -0.31 0.08 0.68 -0.75 4.58 4.27 2vvrA1 CYS 8 HB2 -0.15 -0.12 0.08 -0.04 2.97 2.73 2vvrA1 CYS 8 HB3 -0.33 0.10 -0.15 -0.04 2.97 2.54 2vvrA1 ASP 9 H -0.17 0.16 0.32 -0.55 8.40 8.16 2vvrA1 ASP 9 HA -0.28 0.31 0.86 -0.75 4.63 4.77 2vvrA1 ASP 9 HB2 0.16 0.10 0.14 -0.04 2.71 3.07 2vvrA1 ASP 9 HB3 0.11 0.02 0.09 -0.04 2.70 2.88 2vvrA1 HIS 10 H 0.23 0.18 0.13 -0.55 8.41 8.41 2vvrA1 HIS 10 HA -0.08 0.27 0.39 -0.75 4.63 4.47 2vvrA1 HIS 10 HB2 -0.02 0.19 -0.18 -0.04 3.26 3.21 2vvrA1 HIS 10 HB3 -0.05 0.33 -0.28 -0.04 3.20 3.17 2vvrA1 HIS 10 HD2 0.01 0.11 -0.07 -0.04 6.97 6.98 2vvrA1 HIS 10 HE1 0.07 0.13 0.21 -0.04 7.75 8.11 2vvrA1 VAL 11 H -0.52 -0.07 -0.17 -0.55 8.24 6.94 2vvrA1 VAL 11 HA -0.07 0.27 0.57 -0.75 4.13 4.15 2vvrA1 VAL 11 HB -0.23 -0.26 0.07 -0.04 2.12 1.66 2vvrA1 VAL 11 HG13 -0.07 0.03 -0.08 -0.04 0.97 0.81 2vvrA1 VAL 11 HG23 -0.40 0.03 0.03 -0.04 0.95 0.58 2vvrA1 GLY 12 H -0.15 -0.09 -0.15 -0.55 8.43 7.50 2vvrA1 GLY 12 HA2 -0.08 0.06 0.26 -0.51 4.01 3.74 2vvrA1 GLY 12 HA3 -0.12 0.21 0.01 -0.51 4.01 3.59 2vvrA1 PHE 13 H 0.08 0.29 -0.56 -0.55 8.34 7.59 2vvrA1 PHE 13 HA -0.09 0.02 0.24 -0.75 4.62 4.03 2vvrA1 PHE 13 HB2 -0.11 0.10 -0.09 -0.04 3.15 3.01 2vvrA1 PHE 13 HB3 -0.06 0.21 -0.11 -0.04 3.06 3.06 2vvrA1 PHE 13 HD2 -0.10 0.07 -0.26 -0.04 7.28 6.95 2vvrA1 PHE 13 HE2 -0.01 0.05 -0.14 -0.04 7.38 7.24 2vvrA1 PHE 13 HZ 0.10 0.10 -0.15 -0.04 7.32 7.33 2vvrA1 ILE 14 H 0.02 0.34 -0.49 -0.55 8.25 7.57 2vvrA1 ILE 14 HA -0.15 0.05 0.30 -0.75 4.18 3.63 2vvrA1 ILE 14 HB -0.03 -0.00 0.09 -0.04 1.89 1.90 2vvrA1 ILE 14 HG12 -0.01 0.22 0.06 -0.04 1.49 1.72 2vvrA1 ILE 14 HG13 -0.03 -0.05 -0.13 -0.04 1.21 0.96 2vvrA1 ILE 14 HG23 0.05 0.01 0.05 -0.04 0.93 1.00 2vvrA1 ILE 14 HD13 -0.01 0.02 -0.03 -0.04 0.88 0.82 2vvrA1 LEU 15 H -0.09 0.47 -0.36 -0.55 8.37 7.85 2vvrA1 LEU 15 HA -0.07 0.14 0.80 -0.75 4.35 4.46 2vvrA1 LEU 15 HB2 0.04 0.12 0.01 -0.04 1.64 1.77 2vvrA1 LEU 15 HB3 0.08 -0.05 0.00 -0.04 1.64 1.63 2vvrA1 LEU 15 HG 0.01 0.00 -0.09 -0.04 1.64 1.53 2vvrA1 LEU 15 HD13 0.15 0.02 -0.15 -0.04 0.93 0.91 2vvrA1 LEU 15 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.81 2vvrA1 LYS 16 H -0.33 0.52 -0.22 -0.55 8.42 7.83 2vvrA1 LYS 16 HA -0.16 0.02 0.12 -0.75 4.32 3.55 2vvrA1 LYS 16 HB2 -0.20 -0.05 0.02 -0.04 1.87 1.61 2vvrA1 LYS 16 HB3 -0.90 0.07 0.11 -0.04 1.79 1.02 2vvrA1 LYS 16 HG2 -0.34 -0.01 -0.35 -0.04 1.46 0.72 2vvrA1 LYS 16 HG3 -0.60 -0.03 -0.13 -0.04 1.46 0.66 2vvrA1 LYS 16 HD2 0.11 0.04 -0.10 -0.04 1.69 1.70 2vvrA1 LYS 16 HD3 -0.07 -0.01 -0.06 -0.04 1.68 1.50 2vvrA1 LYS 16 HE2 0.04 -0.01 -0.09 -0.04 2.99 2.89 2vvrA1 LYS 16 HE3 -0.16 -0.05 -0.12 -0.04 2.99 2.63 2vvrA1 HIS 17 H -0.54 0.21 -0.11 -0.55 8.41 7.43 2vvrA1 HIS 17 HA -0.17 0.08 0.23 -0.75 4.63 4.01 2vvrA1 HIS 17 HB2 -0.13 0.01 0.05 -0.04 3.26 3.14 2vvrA1 HIS 17 HB3 -0.09 0.05 0.02 -0.04 3.20 3.14 2vvrA1 HIS 17 HD2 -0.11 0.00 -0.09 -0.04 6.97 6.73 2vvrA1 HIS 17 HE1 0.10 0.01 -0.03 -0.04 7.75 7.79 2vvrA1 GLU 18 H -0.06 0.12 -0.32 -0.55 8.60 7.78 2vvrA1 GLU 18 HA 0.01 0.09 0.38 -0.75 4.29 4.01 2vvrA1 GLU 18 HB2 -0.04 0.06 0.08 -0.04 2.09 2.15 2vvrA1 GLU 18 HB3 -0.02 0.00 -0.03 -0.04 1.99 1.90 2vvrA1 GLU 18 HG2 -0.01 -0.05 -0.04 -0.04 2.34 2.21 2vvrA1 GLU 18 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 2vvrA1 ILE 19 H -0.04 0.57 -0.07 -0.55 8.25 8.16 2vvrA1 ILE 19 HA 0.07 0.03 0.42 -0.75 4.18 3.94 2vvrA1 ILE 19 HB 0.05 0.06 -0.02 -0.04 1.89 1.94 2vvrA1 ILE 19 HG12 0.07 0.08 -0.00 -0.04 1.49 1.60 2vvrA1 ILE 19 HG13 0.31 -0.06 -0.13 -0.04 1.21 1.29 2vvrA1 ILE 19 HG23 0.24 -0.00 -0.24 -0.04 0.93 0.89 2vvrA1 ILE 19 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 2vvrA1 VAL 20 H -0.19 0.73 -0.06 -0.55 8.24 8.17 2vvrA1 VAL 20 HA -0.12 0.03 0.41 -0.75 4.13 3.69 2vvrA1 VAL 20 HB -0.13 0.06 0.07 -0.04 2.12 2.07 2vvrA1 VAL 20 HG13 -0.07 -0.00 -0.12 -0.04 0.97 0.74 2vvrA1 VAL 20 HG23 -0.60 0.02 -0.05 -0.04 0.95 0.28 2vvrA1 ALA 21 H -0.02 0.55 -0.17 -0.55 8.40 8.21 2vvrA1 ALA 21 HA -0.00 0.01 0.40 -0.75 4.34 3.99 2vvrA1 ALA 21 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2vvrA1 HIS 22 H 0.12 0.51 -0.17 -0.55 8.41 8.32 2vvrA1 HIS 22 HA 0.00 0.00 0.47 -0.75 4.63 4.35 2vvrA1 HIS 22 HB2 -0.00 -0.02 0.11 -0.04 3.26 3.31 2vvrA1 HIS 22 HB3 0.01 0.13 0.15 -0.04 3.20 3.45 2vvrA1 HIS 22 HD2 0.04 0.01 -0.16 -0.04 6.97 6.82 2vvrA1 HIS 22 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.65 2vvrA1 LEU 23 H 0.07 0.51 -0.18 -0.55 8.37 8.22 2vvrA1 LEU 23 HA -0.03 0.04 0.41 -0.75 4.35 4.02 2vvrA1 LEU 23 HB2 0.03 0.10 0.12 -0.04 1.64 1.86 2vvrA1 LEU 23 HB3 0.06 0.01 -0.10 -0.04 1.64 1.56 2vvrA1 LEU 23 HG 0.16 0.06 -0.04 -0.04 1.64 1.78 2vvrA1 LEU 23 HD13 0.13 -0.04 -0.18 -0.04 0.93 0.80 2vvrA1 LEU 23 HD23 0.17 -0.00 -0.13 -0.04 0.89 0.89 2vvrA1 VAL 24 H -0.01 0.52 -0.05 -0.55 8.24 8.15 2vvrA1 VAL 24 HA -0.01 0.20 0.51 -0.75 4.13 4.08 2vvrA1 VAL 24 HB -0.01 0.04 0.18 -0.04 2.12 2.29 2vvrA1 VAL 24 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.85 2vvrA1 VAL 24 HG23 -0.00 0.04 0.06 -0.04 0.95 1.01 2vvrA1 GLU 25 H -0.04 0.66 -0.06 -0.55 8.60 8.61 2vvrA1 GLU 25 HA -0.03 -0.02 0.41 -0.75 4.29 3.90 2vvrA1 GLU 25 HB2 -0.03 -0.06 0.11 -0.04 2.09 2.08 2vvrA1 GLU 25 HB3 -0.11 0.11 0.17 -0.04 1.99 2.12 2vvrA1 GLU 25 HG2 -0.07 0.06 -0.25 -0.04 2.34 2.03 2vvrA1 GLU 25 HG3 -0.03 -0.05 0.05 -0.04 2.34 2.27 2vvrA1 ARG 26 H -0.15 0.40 -0.32 -0.55 8.46 7.84 2vvrA1 ARG 26 HA -0.08 0.02 0.58 -0.75 4.34 4.10 2vvrA1 ARG 26 HB2 -0.09 0.05 0.08 -0.04 1.90 1.90 2vvrA1 ARG 26 HB3 -0.06 -0.01 0.10 -0.04 1.80 1.79 2vvrA1 ARG 26 HG2 -0.58 0.21 0.02 -0.04 1.67 1.27 2vvrA1 ARG 26 HG3 -0.18 -0.09 -0.05 -0.04 1.67 1.31 2vvrA1 ARG 26 HD2 -0.07 0.02 0.01 -0.04 3.22 3.14 2vvrA1 ARG 26 HD3 -0.15 0.02 -0.11 -0.04 3.22 2.94 2vvrA1 GLY 27 H -0.04 0.44 -0.44 -0.55 8.43 7.85 2vvrA1 GLY 27 HA2 -0.01 -0.01 0.26 -0.51 4.01 3.74 2vvrA1 GLY 27 HA3 -0.01 0.03 0.45 -0.51 4.01 3.96 2vvrA1 VAL 28 H -0.00 0.45 -0.00 -0.55 8.24 8.13 2vvrA1 VAL 28 HA 0.02 0.36 1.06 -0.75 4.13 4.81 2vvrA1 VAL 28 HB 0.05 0.11 -0.18 -0.04 2.12 2.06 2vvrA1 VAL 28 HG13 0.04 0.04 -0.14 -0.04 0.97 0.87 2vvrA1 VAL 28 HG23 0.07 -0.05 -0.44 -0.04 0.95 0.48 2vvrA1 GLU 29 H 0.03 0.57 0.34 -0.55 8.60 8.99 2vvrA1 GLU 29 HA 0.02 0.04 0.71 -0.75 4.29 4.31 2vvrA1 GLU 29 HB2 0.02 0.05 0.11 -0.04 2.09 2.23 2vvrA1 GLU 29 HB3 0.03 -0.03 0.21 -0.04 1.99 2.16 2vvrA1 GLU 29 HG2 0.04 -0.02 -0.32 -0.04 2.34 2.00 2vvrA1 GLU 29 HG3 0.03 -0.01 -0.00 -0.04 2.34 2.31 2vvrA1 VAL 30 H 0.03 0.17 0.13 -0.55 8.24 8.02 2vvrA1 VAL 30 HA 0.07 0.26 0.77 -0.75 4.13 4.48 2vvrA1 VAL 30 HB 0.02 -0.04 0.12 -0.04 2.12 2.18 2vvrA1 VAL 30 HG13 0.03 -0.04 -0.24 -0.04 0.97 0.67 2vvrA1 VAL 30 HG23 0.02 0.05 -0.11 -0.04 0.95 0.86 2vvrA1 ILE 31 H 0.08 0.75 0.32 -0.55 8.25 8.85 2vvrA1 ILE 31 HA 0.08 0.12 0.88 -0.75 4.18 4.51 2vvrA1 ILE 31 HB 0.07 -0.04 0.12 -0.04 1.89 2.00 2vvrA1 ILE 31 HG12 0.05 0.03 -0.18 -0.04 1.49 1.36 2vvrA1 ILE 31 HG13 0.05 0.06 -0.09 -0.04 1.21 1.18 2vvrA1 ILE 31 HG23 0.08 0.00 -0.13 -0.04 0.93 0.84 2vvrA1 ILE 31 HD13 0.05 0.03 -0.14 -0.04 0.88 0.77 2vvrA1 ASP 32 H 0.13 0.20 0.09 -0.55 8.40 8.28 2vvrA1 ASP 32 HA 0.17 0.08 0.60 -0.75 4.63 4.72 2vvrA1 ASP 32 HB2 0.11 0.04 0.01 -0.04 2.71 2.83 2vvrA1 ASP 32 HB3 0.25 0.03 0.14 -0.04 2.70 3.07 2vvrA1 LYS 33 H 0.10 0.73 0.43 -0.55 8.42 9.12 2vvrA1 LYS 33 HA 0.20 0.15 0.74 -0.75 4.32 4.66 2vvrA1 LYS 33 HB2 0.00 0.09 0.11 -0.04 1.87 2.03 2vvrA1 LYS 33 HB3 0.05 -0.11 0.13 -0.04 1.79 1.83 2vvrA1 LYS 33 HG2 0.06 0.09 -0.12 -0.04 1.46 1.45 2vvrA1 LYS 33 HG3 -0.00 -0.05 -0.28 -0.04 1.46 1.08 2vvrA1 LYS 33 HD2 0.05 -0.05 -0.10 -0.04 1.69 1.55 2vvrA1 LYS 33 HD3 0.11 0.05 -0.26 -0.04 1.68 1.54 2vvrA1 LYS 33 HE2 0.05 -0.01 -0.16 -0.04 2.99 2.84 2vvrA1 LYS 33 HE3 0.01 0.09 -0.12 -0.04 2.99 2.92 2vvrA1 GLY 34 H -0.32 0.01 -0.10 -0.55 8.43 7.47 2vvrA1 GLY 34 HA2 -2.06 0.09 0.15 -0.51 4.01 1.67 2vvrA1 GLY 34 HA3 -1.85 0.08 0.57 -0.51 4.01 2.30 2vvrA1 THR 35 H -0.69 0.30 0.18 -0.55 8.28 7.52 2vvrA1 THR 35 HA -0.76 0.10 0.36 -0.75 4.39 3.34 2vvrA1 THR 35 HB -0.88 0.08 0.14 -0.04 4.32 3.62 2vvrA1 THR 35 HG23 -0.28 -0.01 -0.31 -0.04 1.22 0.58 2vvrA1 TRP 36 H 0.18 0.11 0.13 -0.55 7.97 7.85 2vvrA1 TRP 36 HA 0.14 0.25 0.91 -0.75 4.62 5.17 2vvrA1 TRP 36 HB2 0.01 -0.00 0.04 -0.04 3.23 3.23 2vvrA1 TRP 36 HB3 0.06 0.04 0.14 -0.04 3.23 3.43 2vvrA1 TRP 36 HD1 0.13 0.02 -0.03 -0.04 7.22 7.30 2vvrA1 TRP 36 HE1 0.10 0.06 -0.10 -0.04 10.20 10.22 2vvrA1 TRP 36 HE3 0.08 -0.05 0.02 -0.04 7.59 7.61 2vvrA1 TRP 36 HZ2 0.11 0.16 -0.22 -0.04 7.44 7.46 2vvrA1 TRP 36 HZ3 0.21 0.01 -0.01 -0.04 7.13 7.30 2vvrA1 TRP 36 HH2 0.17 0.11 -0.15 -0.04 7.19 7.27 2vvrA1 SER 37 H -0.40 0.15 0.09 -0.55 8.46 7.75 2vvrA1 SER 37 HA -0.78 0.19 0.40 -0.75 4.49 3.55 2vvrA1 SER 37 HB2 -0.11 -0.03 0.18 -0.04 3.95 3.95 2vvrA1 SER 37 HB3 -0.05 0.19 -0.07 -0.04 3.93 3.95 2vvrA1 SER 38 H -0.19 0.21 0.10 -0.55 8.46 8.03 2vvrA1 SER 38 HA -0.05 0.17 0.67 -0.75 4.49 4.53 2vvrA1 SER 38 HB2 0.08 0.01 0.15 -0.04 3.95 4.15 2vvrA1 SER 38 HB3 0.13 0.03 0.08 -0.04 3.93 4.14 2vvrA1 GLU 39 H -0.10 -0.02 -0.43 -0.55 8.60 7.50 2vvrA1 GLU 39 HA -0.05 0.05 0.48 -0.75 4.29 4.00 2vvrA1 GLU 39 HB2 -0.03 -0.01 0.05 -0.04 2.09 2.06 2vvrA1 GLU 39 HB3 -0.03 -0.03 0.01 -0.04 1.99 1.90 2vvrA1 GLU 39 HG2 -0.05 0.18 -0.17 -0.04 2.34 2.27 2vvrA1 GLU 39 HG3 -0.04 -0.02 0.04 -0.04 2.34 2.28 2vvrA1 ARG 40 H -0.16 0.11 0.20 -0.55 8.46 8.06 2vvrA1 ARG 40 HA -1.16 -0.08 0.39 -0.75 4.34 2.73 2vvrA1 ARG 40 HB2 -0.22 0.03 0.19 -0.04 1.90 1.86 2vvrA1 ARG 40 HB3 -0.16 0.03 0.10 -0.04 1.80 1.73 2vvrA1 ARG 40 HG2 -0.26 -0.01 -0.01 -0.04 1.67 1.34 2vvrA1 ARG 40 HG3 -0.30 -0.02 0.08 -0.04 1.67 1.39 2vvrA1 ARG 40 HD2 -0.08 0.02 0.01 -0.04 3.22 3.13 2vvrA1 ARG 40 HD3 -0.05 -0.00 -0.04 -0.04 3.22 3.08 2vvrA1 THR 41 H -0.30 0.13 0.32 -0.55 8.28 7.89 2vvrA1 THR 41 HA 0.03 0.18 0.64 -0.75 4.39 4.48 2vvrA1 THR 41 HB 0.09 0.25 -0.18 -0.04 4.32 4.45 2vvrA1 THR 41 HG23 0.18 -0.04 -0.05 -0.04 1.22 1.28 2vvrA1 ASP 42 H 0.14 0.26 0.18 -0.55 8.40 8.43 2vvrA1 ASP 42 HA 0.09 0.11 0.81 -0.75 4.63 4.89 2vvrA1 ASP 42 HB2 -0.02 0.04 0.19 -0.04 2.71 2.88 2vvrA1 ASP 42 HB3 -0.11 0.00 0.03 -0.04 2.70 2.57 2vvrA1 TYR 43 H 0.12 0.16 0.23 -0.55 8.29 8.24 2vvrA1 TYR 43 HA 0.24 0.06 0.29 -0.75 4.56 4.40 2vvrA1 TYR 43 HB2 0.01 -0.03 0.03 -0.04 3.06 3.04 2vvrA1 TYR 43 HB3 0.02 -0.09 0.16 -0.04 2.98 3.04 2vvrA1 TYR 43 HD2 0.03 0.01 -0.15 -0.04 7.15 7.00 2vvrA1 TYR 43 HE2 0.02 0.15 -0.08 -0.04 6.85 6.89 2vvrA1 PRO 44 HA 0.05 0.07 0.35 -0.51 4.44 4.41 2vvrA1 PRO 44 HB2 -0.10 0.09 -0.03 -0.04 2.28 2.19 2vvrA1 PRO 44 HB3 -0.07 0.12 0.04 -0.04 2.02 2.07 2vvrA1 PRO 44 HG2 -0.36 0.12 0.02 -0.04 2.03 1.76 2vvrA1 PRO 44 HG3 -0.66 0.04 0.01 -0.04 2.03 1.39 2vvrA1 PRO 44 HD2 -0.33 0.09 -0.20 -0.04 3.68 3.18 2vvrA1 PRO 44 HD3 -1.53 -0.05 0.09 -0.04 3.65 2.12 2vvrA1 HIS 45 H -0.01 0.20 -0.23 -0.55 8.41 7.82 2vvrA1 HIS 45 HA -0.11 0.11 0.43 -0.75 4.63 4.30 2vvrA1 HIS 45 HB2 -0.20 -0.01 0.10 -0.04 3.26 3.12 2vvrA1 HIS 45 HB3 -0.49 0.07 0.12 -0.04 3.20 2.86 2vvrA1 HIS 45 HD2 -1.27 -0.02 -0.15 -0.04 6.97 5.49 2vvrA1 HIS 45 HE1 -0.05 0.04 -0.00 -0.04 7.75 7.69 2vvrA1 TYR 46 H -0.02 0.18 -0.22 -0.55 8.29 7.68 2vvrA1 TYR 46 HA -0.18 0.17 0.44 -0.75 4.56 4.23 2vvrA1 TYR 46 HB2 -0.06 -0.07 -0.05 -0.04 3.06 2.84 2vvrA1 TYR 46 HB3 -0.14 0.01 -0.04 -0.04 2.98 2.77 2vvrA1 TYR 46 HD2 -0.02 0.10 -0.12 -0.04 7.15 7.07 2vvrA1 TYR 46 HE2 0.06 -0.06 -0.03 -0.04 6.85 6.78 2vvrA1 ALA 47 H 0.07 0.38 -0.08 -0.55 8.40 8.22 2vvrA1 ALA 47 HA -0.06 0.01 0.41 -0.75 4.34 3.96 2vvrA1 ALA 47 HB3 0.09 0.02 0.04 -0.04 1.41 1.51 2vvrA1 SER 48 H -0.06 0.53 -0.22 -0.55 8.46 8.16 2vvrA1 SER 48 HA -0.49 0.05 0.35 -0.75 4.49 3.64 2vvrA1 SER 48 HB2 -0.16 0.13 0.13 -0.04 3.95 4.01 2vvrA1 SER 48 HB3 0.04 -0.01 0.01 -0.04 3.93 3.92 2vvrA1 GLN 49 H -0.29 0.40 -0.16 -0.55 8.47 7.87 2vvrA1 GLN 49 HA -0.16 0.02 0.33 -0.75 4.36 3.79 2vvrA1 GLN 49 HB2 -0.14 0.06 0.17 -0.04 2.15 2.20 2vvrA1 GLN 49 HB3 -0.06 -0.01 0.00 -0.04 2.02 1.91 2vvrA1 GLN 49 HG2 -0.63 0.14 0.11 -0.04 2.40 1.98 2vvrA1 GLN 49 HG3 -0.22 0.02 0.05 -0.04 2.39 2.20 2vvrA1 GLN 49 HE21 -0.03 -0.00 -0.02 -0.04 6.97 6.87 2vvrA1 GLN 49 HE22 -0.19 -0.03 -0.06 -0.04 7.69 7.36 2vvrA1 VAL 50 H -0.14 0.48 -0.17 -0.55 8.24 7.86 2vvrA1 VAL 50 HA -0.08 0.04 0.43 -0.75 4.13 3.77 2vvrA1 VAL 50 HB -0.13 0.03 0.05 -0.04 2.12 2.02 2vvrA1 VAL 50 HG13 -0.09 -0.00 -0.15 -0.04 0.97 0.68 2vvrA1 VAL 50 HG23 -0.11 -0.00 -0.27 -0.04 0.95 0.52 2vvrA1 ALA 51 H -0.28 0.66 -0.08 -0.55 8.40 8.16 2vvrA1 ALA 51 HA -0.19 0.01 0.30 -0.75 4.34 3.70 2vvrA1 ALA 51 HB3 -0.70 -0.00 0.06 -0.04 1.41 0.73 2vvrA1 LEU 52 H -0.40 0.69 -0.12 -0.55 8.37 7.98 2vvrA1 LEU 52 HA -0.15 0.02 0.43 -0.75 4.35 3.90 2vvrA1 LEU 52 HB2 -0.15 0.11 0.11 -0.04 1.64 1.67 2vvrA1 LEU 52 HB3 -0.07 -0.04 -0.00 -0.04 1.64 1.48 2vvrA1 LEU 52 HG -0.36 0.06 0.07 -0.04 1.64 1.37 2vvrA1 LEU 52 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 2vvrA1 LEU 52 HD23 0.06 -0.01 0.00 -0.04 0.89 0.90 2vvrA1 ALA 53 H -0.11 0.39 -0.30 -0.55 8.40 7.84 2vvrA1 ALA 53 HA -0.02 -0.01 0.34 -0.75 4.34 3.90 2vvrA1 ALA 53 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 2vvrA1 VAL 54 H -0.06 0.54 -0.14 -0.55 8.24 8.03 2vvrA1 VAL 54 HA 0.00 0.10 0.44 -0.75 4.13 3.92 2vvrA1 VAL 54 HB -0.03 0.03 0.03 -0.04 2.12 2.10 2vvrA1 VAL 54 HG13 0.03 0.03 -0.19 -0.04 0.97 0.79 2vvrA1 VAL 54 HG23 0.01 0.03 -0.22 -0.04 0.95 0.72 2vvrA1 ALA 55 H -0.05 0.70 -0.03 -0.55 8.40 8.47 2vvrA1 ALA 55 HA 0.01 0.08 0.35 -0.75 4.34 4.02 2vvrA1 ALA 55 HB3 0.01 -0.02 0.06 -0.04 1.41 1.42 2vvrA1 GLY 56 H -0.02 0.56 -0.21 -0.55 8.43 8.21 2vvrA1 GLY 56 HA2 0.01 0.03 0.52 -0.51 4.01 4.06 2vvrA1 GLY 56 HA3 -0.00 -0.03 0.32 -0.51 4.01 3.79 2vvrA1 GLY 57 H 0.00 0.45 -0.52 -0.55 8.43 7.82 2vvrA1 GLY 57 HA2 0.01 0.16 0.33 -0.51 4.01 4.00 2vvrA1 GLY 57 HA3 0.01 -0.02 0.17 -0.51 4.01 3.66 2vvrA1 GLU 58 H 0.00 0.25 -0.29 -0.55 8.60 8.02 2vvrA1 GLU 58 HA 0.01 0.06 0.56 -0.75 4.29 4.17 2vvrA1 GLU 58 HB2 0.02 -0.09 0.07 -0.04 2.09 2.05 2vvrA1 GLU 58 HB3 0.01 -0.01 0.06 -0.04 1.99 2.00 2vvrA1 GLU 58 HG2 0.00 0.26 0.10 -0.04 2.34 2.66 2vvrA1 GLU 58 HG3 0.01 -0.10 -0.02 -0.04 2.34 2.19 2vvrA1 VAL 59 H 0.01 0.34 -0.22 -0.55 8.24 7.82 2vvrA1 VAL 59 HA 0.03 0.07 0.67 -0.75 4.13 4.15 2vvrA1 VAL 59 HB 0.02 -0.06 -0.34 -0.04 2.12 1.69 2vvrA1 VAL 59 HG13 0.04 -0.07 -0.12 -0.04 0.97 0.77 2vvrA1 VAL 59 HG23 0.04 -0.00 -0.33 -0.04 0.95 0.62 2vvrA1 ASP 60 H 0.04 0.50 0.32 -0.55 8.40 8.71 2vvrA1 ASP 60 HA 0.01 0.15 0.73 -0.75 4.63 4.77 2vvrA1 ASP 60 HB2 0.02 0.04 0.18 -0.04 2.71 2.91 2vvrA1 ASP 60 HB3 -0.01 0.08 0.16 -0.04 2.70 2.89 2vvrA1 GLY 61 H 0.08 0.22 0.24 -0.55 8.43 8.43 2vvrA1 GLY 61 HA2 0.14 0.24 0.64 -0.51 4.01 4.53 2vvrA1 GLY 61 HA3 0.27 0.04 0.34 -0.51 4.01 4.15 2vvrA1 GLY 62 H 0.23 0.56 0.43 -0.55 8.43 9.10 2vvrA1 GLY 62 HA2 0.04 0.25 1.04 -0.51 4.01 4.82 2vvrA1 GLY 62 HA3 -0.02 -0.04 0.34 -0.51 4.01 3.78 2vvrA1 ILE 63 H -0.08 0.62 0.35 -0.55 8.25 8.59 2vvrA1 ILE 63 HA -0.32 0.34 0.94 -0.75 4.18 4.39 2vvrA1 ILE 63 HB 0.08 -0.04 -0.01 -0.04 1.89 1.88 2vvrA1 ILE 63 HG12 -0.31 0.01 0.02 -0.04 1.49 1.17 2vvrA1 ILE 63 HG13 -0.04 0.04 -0.51 -0.04 1.21 0.65 2vvrA1 ILE 63 HG23 -0.12 -0.03 -0.20 -0.04 0.93 0.55 2vvrA1 ILE 63 HD13 0.20 0.00 -0.16 -0.04 0.88 0.88 2vvrA1 LEU 64 H -0.43 0.66 0.40 -0.55 8.37 8.45 2vvrA1 LEU 64 HA -0.55 0.40 1.04 -0.75 4.35 4.48 2vvrA1 LEU 64 HB2 -0.28 0.01 -0.02 -0.04 1.64 1.32 2vvrA1 LEU 64 HB3 -0.26 -0.17 -0.13 -0.04 1.64 1.04 2vvrA1 LEU 64 HG -0.22 0.04 -0.41 -0.04 1.64 1.01 2vvrA1 LEU 64 HD13 -0.12 -0.00 -0.20 -0.04 0.93 0.57 2vvrA1 LEU 64 HD23 -0.21 0.01 -0.16 -0.04 0.89 0.49 2vvrA1 ILE 65 H -0.49 0.54 0.39 -0.55 8.25 8.13 2vvrA1 ILE 65 HA -0.48 0.31 1.15 -0.75 4.18 4.40 2vvrA1 ILE 65 HB -0.21 -0.09 0.09 -0.04 1.89 1.63 2vvrA1 ILE 65 HG12 -0.95 0.08 -0.26 -0.04 1.49 0.32 2vvrA1 ILE 65 HG13 -0.48 0.03 -0.28 -0.04 1.21 0.44 2vvrA1 ILE 65 HG23 -0.16 0.02 -0.02 -0.04 0.93 0.73 2vvrA1 ILE 65 HD13 0.17 0.01 -0.20 -0.04 0.88 0.82 2vvrA1 CYS 66 H -0.22 0.31 0.25 -0.55 8.50 8.29 2vvrA1 CYS 66 HA -0.16 -0.00 0.59 -0.75 4.58 4.25 2vvrA1 CYS 66 HB2 -0.18 -0.01 0.30 -0.04 2.97 3.04 2vvrA1 CYS 66 HB3 -0.16 0.17 0.07 -0.04 2.97 3.00 2vvrA1 GLY 67 H -0.15 0.18 0.19 -0.55 8.43 8.09 2vvrA1 GLY 67 HA2 -0.08 0.14 0.41 -0.51 4.01 3.97 2vvrA1 GLY 67 HA3 -0.09 0.16 0.36 -0.51 4.01 3.93 2vvrA1 THR 68 H -0.13 -0.11 -0.04 -0.55 8.28 7.46 2vvrA1 THR 68 HA -0.05 0.29 0.90 -0.75 4.39 4.78 2vvrA1 THR 68 HB -0.05 0.16 0.06 -0.04 4.32 4.45 2vvrA1 THR 68 HG23 -0.05 0.04 -0.13 -0.04 1.22 1.03 2vvrA1 GLY 69 H -0.15 -0.18 -0.16 -0.55 8.43 7.39 2vvrA1 GLY 69 HA2 -0.19 -0.04 0.24 -0.51 4.01 3.51 2vvrA1 GLY 69 HA3 -0.13 0.28 0.35 -0.51 4.01 4.00 2vvrA1 VAL 70 H -0.13 -0.06 -0.44 -0.55 8.24 7.06 2vvrA1 VAL 70 HA -0.08 0.24 0.14 -0.75 4.13 3.67 2vvrA1 VAL 70 HB -0.10 -0.14 0.04 -0.04 2.12 1.89 2vvrA1 VAL 70 HG13 -0.05 0.05 -0.18 -0.04 0.97 0.75 2vvrA1 VAL 70 HG23 -0.05 0.06 -0.12 -0.04 0.95 0.80 2vvrA1 GLY 71 H -0.25 -0.00 0.00 -0.55 8.43 7.63 2vvrA1 GLY 71 HA2 -0.11 0.20 0.36 -0.51 4.01 3.96 2vvrA1 GLY 71 HA3 -0.59 0.02 0.29 -0.51 4.01 3.22 2vvrA1 ILE 72 H -0.35 -0.10 -0.33 -0.55 8.25 6.93 2vvrA1 ILE 72 HA 0.18 0.08 0.26 -0.75 4.18 3.95 2vvrA1 ILE 72 HB -0.13 -0.20 -0.05 -0.04 1.89 1.47 2vvrA1 ILE 72 HG12 -0.03 0.13 -0.13 -0.04 1.49 1.41 2vvrA1 ILE 72 HG13 0.15 0.05 -0.06 -0.04 1.21 1.30 2vvrA1 ILE 72 HG23 -0.18 0.00 -0.30 -0.04 0.93 0.41 2vvrA1 ILE 72 HD13 -0.08 -0.03 -0.21 -0.04 0.88 0.53 2vvrA1 SER 73 H -0.10 0.29 -0.41 -0.55 8.46 7.69 2vvrA1 SER 73 HA -0.04 0.07 0.44 -0.75 4.49 4.20 2vvrA1 SER 73 HB2 -0.05 0.04 -0.20 -0.04 3.95 3.70 2vvrA1 SER 73 HB3 -0.10 -0.02 -0.09 -0.04 3.93 3.68 2vvrA1 ILE 74 H -0.02 0.43 -0.12 -0.55 8.25 7.99 2vvrA1 ILE 74 HA 0.01 0.12 0.51 -0.75 4.18 4.06 2vvrA1 ILE 74 HB 0.03 -0.01 0.14 -0.04 1.89 2.01 2vvrA1 ILE 74 HG12 -0.00 0.05 -0.01 -0.04 1.49 1.49 2vvrA1 ILE 74 HG13 -0.02 0.10 0.01 -0.04 1.21 1.26 2vvrA1 ILE 74 HG23 0.02 0.01 -0.13 -0.04 0.93 0.79 2vvrA1 ILE 74 HD13 -0.01 -0.05 -0.10 -0.04 0.88 0.68 2vvrA1 ALA 75 H 0.10 0.41 -0.15 -0.55 8.40 8.22 2vvrA1 ALA 75 HA 0.08 0.06 0.36 -0.75 4.34 4.09 2vvrA1 ALA 75 HB3 0.17 0.01 0.05 -0.04 1.41 1.59 2vvrA1 ALA 76 H 0.08 0.34 -0.21 -0.55 8.40 8.07 2vvrA1 ALA 76 HA 0.20 0.03 0.28 -0.75 4.34 4.10 2vvrA1 ALA 76 HB3 -0.00 0.00 -0.01 -0.04 1.41 1.36 2vvrA1 ASN 77 H 0.06 0.39 -0.37 -0.55 8.53 8.07 2vvrA1 ASN 77 HA 0.06 0.09 0.29 -0.75 4.76 4.44 2vvrA1 ASN 77 HB2 0.03 0.06 0.16 -0.04 2.88 3.09 2vvrA1 ASN 77 HB3 0.02 -0.01 0.02 -0.04 2.79 2.79 2vvrA1 ASN 77 HD21 0.00 0.26 0.10 -0.04 7.03 7.35 2vvrA1 ASN 77 HD22 0.00 -0.06 -0.04 -0.04 7.74 7.60 2vvrA1 LYS 78 H 0.06 0.26 -0.42 -0.55 8.42 7.76 2vvrA1 LYS 78 HA -0.04 0.04 0.53 -0.75 4.32 4.10 2vvrA1 LYS 78 HB2 -0.15 0.17 0.08 -0.04 1.87 1.93 2vvrA1 LYS 78 HB3 -0.18 -0.08 0.05 -0.04 1.79 1.54 2vvrA1 LYS 78 HG2 -0.00 0.26 0.04 -0.04 1.46 1.72 2vvrA1 LYS 78 HG3 -0.05 -0.15 -0.01 -0.04 1.46 1.22 2vvrA1 LYS 78 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 2vvrA1 LYS 78 HD3 -0.02 0.07 -0.06 -0.04 1.68 1.63 2vvrA1 LYS 78 HE2 -0.00 -0.03 -0.07 -0.04 2.99 2.85 2vvrA1 LYS 78 HE3 -0.02 -0.08 -0.04 -0.04 2.99 2.82 2vvrA1 PHE 79 H 0.25 0.37 -0.32 -0.55 8.34 8.09 2vvrA1 PHE 79 HA -0.01 -0.00 0.63 -0.75 4.62 4.48 2vvrA1 PHE 79 HB2 -0.01 0.15 0.07 -0.04 3.15 3.32 2vvrA1 PHE 79 HB3 -0.01 0.06 -0.05 -0.04 3.06 3.02 2vvrA1 PHE 79 HD2 -0.01 0.11 0.02 -0.04 7.28 7.36 2vvrA1 PHE 79 HE2 -0.02 -0.07 -0.13 -0.04 7.38 7.12 2vvrA1 PHE 79 HZ -0.03 -0.09 -0.03 -0.04 7.32 7.12 2vvrA1 ALA 80 H 0.10 0.06 0.16 -0.55 8.40 8.16 2vvrA1 ALA 80 HA 0.04 0.10 0.52 -0.75 4.34 4.25 2vvrA1 ALA 80 HB3 0.04 0.01 0.09 -0.04 1.41 1.50 2vvrA1 GLY 81 H 0.03 0.13 0.15 -0.55 8.43 8.20 2vvrA1 GLY 81 HA2 0.02 -0.02 0.32 -0.51 4.01 3.83 2vvrA1 GLY 81 HA3 0.03 0.13 0.55 -0.51 4.01 4.20 2vvrA1 ILE 82 H 0.06 0.37 -0.40 -0.55 8.25 7.74 2vvrA1 ILE 82 HA 0.03 0.13 0.86 -0.75 4.18 4.45 2vvrA1 ILE 82 HB 0.10 0.26 0.02 -0.04 1.89 2.24 2vvrA1 ILE 82 HG12 0.07 0.08 -0.33 -0.04 1.49 1.27 2vvrA1 ILE 82 HG13 0.00 -0.10 -0.06 -0.04 1.21 1.01 2vvrA1 ILE 82 HG23 0.03 -0.08 -0.36 -0.04 0.93 0.48 2vvrA1 ILE 82 HD13 -0.01 0.05 -0.14 -0.04 0.88 0.74 2vvrA1 ARG 83 H 0.04 0.18 0.06 -0.55 8.46 8.18 2vvrA1 ARG 83 HA 0.02 0.15 0.70 -0.75 4.34 4.45 2vvrA1 ARG 83 HB2 0.01 0.03 0.13 -0.04 1.90 2.03 2vvrA1 ARG 83 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.75 2vvrA1 ARG 83 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.61 2vvrA1 ARG 83 HG3 0.00 -0.03 -0.48 -0.04 1.67 1.12 2vvrA1 ARG 83 HD2 -0.04 0.09 0.02 -0.04 3.22 3.25 2vvrA1 ARG 83 HD3 -0.03 -0.08 -0.05 -0.04 3.22 3.03 2vvrA1 ALA 84 H 0.02 0.25 0.01 -0.55 8.40 8.14 2vvrA1 ALA 84 HA 0.01 0.29 0.80 -0.75 4.34 4.69 2vvrA1 ALA 84 HB3 -0.02 -0.00 -0.12 -0.04 1.41 1.22 2vvrA1 VAL 85 H -0.03 0.68 0.34 -0.55 8.24 8.68 2vvrA1 VAL 85 HA -0.01 0.15 0.89 -0.75 4.13 4.41 2vvrA1 VAL 85 HB 0.05 0.04 0.01 -0.04 2.12 2.18 2vvrA1 VAL 85 HG13 0.00 0.03 0.13 -0.04 0.97 1.08 2vvrA1 VAL 85 HG23 0.00 -0.02 -0.31 -0.04 0.95 0.58 2vvrA1 VAL 86 H -0.03 0.22 0.10 -0.55 8.24 7.98 2vvrA1 VAL 86 HA -0.06 0.35 0.83 -0.75 4.13 4.50 2vvrA1 VAL 86 HB -0.07 0.03 -0.09 -0.04 2.12 1.94 2vvrA1 VAL 86 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.83 2vvrA1 VAL 86 HG23 -0.05 -0.07 -0.31 -0.04 0.95 0.48 2vvrA1 CYS 87 H 0.01 0.52 0.28 -0.55 8.50 8.76 2vvrA1 CYS 87 HA 0.00 0.09 0.45 -0.75 4.58 4.37 2vvrA1 CYS 87 HB2 0.01 -0.20 0.21 -0.04 2.97 2.95 2vvrA1 CYS 87 HB3 0.01 0.17 -0.14 -0.04 2.97 2.96 2vvrA1 SER 88 H 0.01 0.13 0.16 -0.55 8.46 8.21 2vvrA1 SER 88 HA -0.02 0.16 0.77 -0.75 4.49 4.64 2vvrA1 SER 88 HB2 -0.01 0.03 0.14 -0.04 3.95 4.06 2vvrA1 SER 88 HB3 -0.00 -0.00 -0.05 -0.04 3.93 3.84 2vvrA1 GLU 89 H 0.00 0.18 0.15 -0.55 8.60 8.39 2vvrA1 GLU 89 HA -0.01 0.21 0.44 -0.75 4.29 4.17 2vvrA1 GLU 89 HB2 0.04 -0.02 0.14 -0.04 2.09 2.21 2vvrA1 GLU 89 HB3 0.01 0.17 0.15 -0.04 1.99 2.28 2vvrA1 GLU 89 HG2 0.04 0.11 -0.02 -0.04 2.34 2.42 2vvrA1 GLU 89 HG3 0.02 -0.08 -0.16 -0.04 2.34 2.08 2vvrA1 PRO 90 HA 0.03 0.13 0.48 -0.51 4.44 4.56 2vvrA1 PRO 90 HB2 0.05 0.08 -0.08 -0.04 2.28 2.29 2vvrA1 PRO 90 HB3 0.03 0.18 -0.04 -0.04 2.02 2.14 2vvrA1 PRO 90 HG2 0.03 0.10 0.01 -0.04 2.03 2.12 2vvrA1 PRO 90 HG3 -0.01 0.05 -0.09 -0.04 2.03 1.94 2vvrA1 PRO 90 HD2 0.05 0.09 0.17 -0.04 3.68 3.95 2vvrA1 PRO 90 HD3 0.00 0.15 0.20 -0.04 3.65 3.97 2vvrA1 TYR 91 H 0.16 0.11 -0.12 -0.55 8.29 7.88 2vvrA1 TYR 91 HA 0.02 0.16 0.49 -0.75 4.56 4.48 2vvrA1 TYR 91 HB2 0.01 0.05 0.08 -0.04 3.06 3.16 2vvrA1 TYR 91 HB3 0.01 -0.05 0.06 -0.04 2.98 2.96 2vvrA1 TYR 91 HD2 0.01 -0.00 -0.07 -0.04 7.15 7.05 2vvrA1 TYR 91 HE2 0.01 0.04 -0.04 -0.04 6.85 6.82 2vvrA1 SER 92 H 0.09 0.07 -0.17 -0.55 8.46 7.91 2vvrA1 SER 92 HA -0.10 0.08 0.34 -0.75 4.49 4.06 2vvrA1 SER 92 HB2 0.03 -0.02 0.08 -0.04 3.95 3.99 2vvrA1 SER 92 HB3 0.02 0.10 -0.02 -0.04 3.93 3.99 2vvrA1 ALA 93 H 0.02 0.11 -0.27 -0.55 8.40 7.71 2vvrA1 ALA 93 HA 0.13 0.06 0.39 -0.75 4.34 4.16 2vvrA1 ALA 93 HB3 0.12 0.03 0.03 -0.04 1.41 1.55 2vvrA1 GLN 94 H 0.00 0.50 -0.14 -0.55 8.47 8.28 2vvrA1 GLN 94 HA 0.02 0.20 0.34 -0.75 4.36 4.17 2vvrA1 GLN 94 HB2 0.01 0.02 0.09 -0.04 2.15 2.23 2vvrA1 GLN 94 HB3 -0.11 -0.00 0.22 -0.04 2.02 2.08 2vvrA1 GLN 94 HG2 -0.07 -0.05 -0.21 -0.04 2.40 2.03 2vvrA1 GLN 94 HG3 -0.02 0.07 0.01 -0.04 2.39 2.41 2vvrA1 GLN 94 HE21 0.11 -0.04 -0.02 -0.04 6.97 6.99 2vvrA1 GLN 94 HE22 0.05 -0.02 -0.03 -0.04 7.69 7.65 2vvrA1 LEU 95 H -0.34 0.63 -0.01 -0.55 8.37 8.10 2vvrA1 LEU 95 HA -0.16 0.03 0.45 -0.75 4.35 3.92 2vvrA1 LEU 95 HB2 -0.77 0.02 0.09 -0.04 1.64 0.94 2vvrA1 LEU 95 HB3 -0.34 0.03 0.03 -0.04 1.64 1.32 2vvrA1 LEU 95 HG -0.12 -0.05 -0.02 -0.04 1.64 1.41 2vvrA1 LEU 95 HD13 -0.05 0.00 0.03 -0.04 0.93 0.87 2vvrA1 LEU 95 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.82 2vvrA1 SER 96 H -0.05 0.52 -0.28 -0.55 8.46 8.10 2vvrA1 SER 96 HA -0.02 -0.03 0.48 -0.75 4.49 4.17 2vvrA1 SER 96 HB2 0.05 -0.06 0.04 -0.04 3.95 3.94 2vvrA1 SER 96 HB3 0.02 0.16 0.13 -0.04 3.93 4.20 2vvrA1 ARG 97 H 0.02 0.47 -0.23 -0.55 8.46 8.18 2vvrA1 ARG 97 HA -0.06 0.01 0.57 -0.75 4.34 4.11 2vvrA1 ARG 97 HB2 -0.09 0.10 0.11 -0.04 1.90 1.98 2vvrA1 ARG 97 HB3 -0.16 0.02 -0.23 -0.04 1.80 1.39 2vvrA1 ARG 97 HG2 -0.14 -0.06 0.06 -0.04 1.67 1.48 2vvrA1 ARG 97 HG3 -0.48 0.27 0.13 -0.04 1.67 1.55 2vvrA1 ARG 97 HD2 -0.35 0.01 0.01 -0.04 3.22 2.86 2vvrA1 ARG 97 HD3 -1.84 -0.06 -0.05 -0.04 3.22 1.23 2vvrA1 GLN 98 H -0.04 0.47 -0.06 -0.55 8.47 8.29 2vvrA1 GLN 98 HA 0.02 0.21 0.33 -0.75 4.36 4.17 2vvrA1 GLN 98 HB2 -0.08 -0.02 0.21 -0.04 2.15 2.22 2vvrA1 GLN 98 HB3 -0.07 -0.08 0.07 -0.04 2.02 1.91 2vvrA1 GLN 98 HG2 -0.03 0.15 0.10 -0.04 2.40 2.58 2vvrA1 GLN 98 HG3 -0.05 0.14 0.07 -0.04 2.39 2.51 2vvrA1 GLN 98 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.86 2vvrA1 GLN 98 HE22 -0.01 0.03 0.03 -0.04 7.69 7.69 2vvrA1 ASN 99 H -0.08 0.68 -0.04 -0.55 8.53 8.54 2vvrA1 ASN 99 HA -0.49 0.09 0.78 -0.75 4.76 4.38 2vvrA1 ASN 99 HB2 -0.13 0.11 0.07 -0.04 2.88 2.88 2vvrA1 ASN 99 HB3 -0.19 -0.05 0.01 -0.04 2.79 2.53 2vvrA1 ASN 99 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.92 2vvrA1 ASN 99 HD22 -0.05 -0.01 -0.02 -0.04 7.74 7.62 2vvrA1 ASN 100 H -0.01 0.33 -0.03 -0.55 8.53 8.27 2vvrA1 ASN 100 HA -0.01 0.16 0.87 -0.75 4.76 5.03 2vvrA1 ASN 100 HB2 -0.00 0.09 0.08 -0.04 2.88 3.01 2vvrA1 ASN 100 HB3 -0.01 -0.02 0.10 -0.04 2.79 2.82 2vvrA1 ASN 100 HD21 0.02 -0.05 -0.14 -0.04 7.03 6.81 2vvrA1 ASN 100 HD22 0.02 0.11 -0.16 -0.04 7.74 7.67 2vvrA1 ASP 101 H -0.10 0.20 -0.09 -0.55 8.40 7.85 2vvrA1 ASP 101 HA -0.26 0.13 0.40 -0.75 4.63 4.13 2vvrA1 ASP 101 HB2 -1.78 -0.11 -0.10 -0.04 2.71 0.68 2vvrA1 ASP 101 HB3 -0.49 0.08 0.04 -0.04 2.70 2.29 2vvrA1 THR 102 H -0.01 0.20 -0.23 -0.55 8.28 7.70 2vvrA1 THR 102 HA 0.06 0.06 0.38 -0.75 4.39 4.14 2vvrA1 THR 102 HB 0.30 0.02 0.07 -0.04 4.32 4.68 2vvrA1 THR 102 HG23 0.08 -0.03 -0.21 -0.04 1.22 1.02 2vvrA1 ASN 103 H 0.12 0.20 0.39 -0.55 8.53 8.69 2vvrA1 ASN 103 HA 0.18 0.27 1.03 -0.75 4.76 5.49 2vvrA1 ASN 103 HB2 0.08 0.01 0.27 -0.04 2.88 3.20 2vvrA1 ASN 103 HB3 0.02 0.12 0.13 -0.04 2.79 3.02 2vvrA1 ASN 103 HD21 0.02 0.50 0.26 -0.04 7.03 7.77 2vvrA1 ASN 103 HD22 0.01 0.03 0.09 -0.04 7.74 7.82 2vvrA1 VAL 104 H 0.25 0.36 0.19 -0.55 8.24 8.49 2vvrA1 VAL 104 HA 0.03 0.24 0.88 -0.75 4.13 4.52 2vvrA1 VAL 104 HB -0.00 -0.08 -0.12 -0.04 2.12 1.88 2vvrA1 VAL 104 HG13 -0.13 -0.03 -0.29 -0.04 0.97 0.48 2vvrA1 VAL 104 HG23 0.01 -0.00 -0.25 -0.04 0.95 0.67 2vvrA1 LEU 105 H -0.58 0.64 0.31 -0.55 8.37 8.18 2vvrA1 LEU 105 HA -0.49 0.22 0.99 -0.75 4.35 4.31 2vvrA1 LEU 105 HB2 -2.40 0.06 -0.03 -0.04 1.64 -0.77 2vvrA1 LEU 105 HB3 -1.55 0.06 0.12 -0.04 1.64 0.23 2vvrA1 LEU 105 HG -0.19 -0.08 -0.35 -0.04 1.64 0.97 2vvrA1 LEU 105 HD13 -0.25 0.01 -0.02 -0.04 0.93 0.63 2vvrA1 LEU 105 HD23 -0.21 -0.01 -0.16 -0.04 0.89 0.48 2vvrA1 ALA 106 H -0.22 0.75 0.44 -0.55 8.40 8.83 2vvrA1 ALA 106 HA -0.47 0.36 1.04 -0.75 4.34 4.52 2vvrA1 ALA 106 HB3 -0.21 -0.07 0.01 -0.04 1.41 1.10 2vvrA1 PHE 107 H -0.62 0.45 0.43 -0.55 8.34 8.05 2vvrA1 PHE 107 HA -0.10 0.15 0.55 -0.75 4.62 4.47 2vvrA1 PHE 107 HB2 -0.08 -0.11 0.17 -0.04 3.15 3.10 2vvrA1 PHE 107 HB3 -0.10 0.23 0.14 -0.04 3.06 3.28 2vvrA1 PHE 107 HD2 -0.12 0.03 -0.39 -0.04 7.28 6.76 2vvrA1 PHE 107 HE2 -0.09 0.03 -0.19 -0.04 7.38 7.09 2vvrA1 PHE 107 HZ -0.01 0.03 -0.18 -0.04 7.32 7.12 2vvrA1 GLY 108 H 0.15 0.27 0.12 -0.55 8.43 8.42 2vvrA1 GLY 108 HA2 -0.06 0.12 0.47 -0.51 4.01 4.03 2vvrA1 GLY 108 HA3 -0.01 0.01 0.07 -0.51 4.01 3.56 2vvrA1 SER 109 H -0.04 0.47 0.23 -0.55 8.46 8.57 2vvrA1 SER 109 HA 0.04 0.17 0.41 -0.75 4.49 4.35 2vvrA1 SER 109 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 2vvrA1 SER 109 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.93 2vvrA1 ARG 110 H -0.02 0.41 -0.04 -0.55 8.46 8.25 2vvrA1 ARG 110 HA -0.01 0.24 0.88 -0.75 4.34 4.70 2vvrA1 ARG 110 HB2 -0.03 -0.00 0.09 -0.04 1.90 1.91 2vvrA1 ARG 110 HB3 -0.02 0.03 0.14 -0.04 1.80 1.92 2vvrA1 ARG 110 HG2 -0.03 -0.16 -0.04 -0.04 1.67 1.39 2vvrA1 ARG 110 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.60 2vvrA1 ARG 110 HD2 -0.01 0.04 0.03 -0.04 3.22 3.24 2vvrA1 ARG 110 HD3 -0.01 0.19 -0.21 -0.04 3.22 3.14 2vvrA1 VAL 111 H 0.00 0.24 -0.26 -0.55 8.24 7.67 2vvrA1 VAL 111 HA -0.01 0.17 0.85 -0.75 4.13 4.38 2vvrA1 VAL 111 HB 0.01 -0.04 0.23 -0.04 2.12 2.28 2vvrA1 VAL 111 HG13 -0.01 0.00 -0.04 -0.04 0.97 0.89 2vvrA1 VAL 111 HG23 -0.02 0.01 0.01 -0.04 0.95 0.91 2vvrA1 VAL 112 H 0.01 0.49 0.27 -0.55 8.24 8.46 2vvrA1 VAL 112 HA -0.03 0.16 0.92 -0.75 4.13 4.43 2vvrA1 VAL 112 HB -0.10 -0.03 0.04 -0.04 2.12 1.99 2vvrA1 VAL 112 HG13 -0.04 0.01 0.03 -0.04 0.97 0.92 2vvrA1 VAL 112 HG23 -0.07 0.01 -0.04 -0.04 0.95 0.82 2vvrA1 GLY 113 H -0.04 0.10 0.15 -0.55 8.43 8.09 2vvrA1 GLY 113 HA2 -0.03 0.25 0.70 -0.51 4.01 4.42 2vvrA1 GLY 113 HA3 -0.04 0.02 0.36 -0.51 4.01 3.84 2vvrA1 LEU 114 H -0.04 0.21 0.15 -0.55 8.37 8.13 2vvrA1 LEU 114 HA -0.07 0.11 0.18 -0.75 4.35 3.82 2vvrA1 LEU 114 HB2 -0.04 0.07 0.11 -0.04 1.64 1.75 2vvrA1 LEU 114 HB3 -0.04 -0.02 0.15 -0.04 1.64 1.69 2vvrA1 LEU 114 HG -0.07 0.01 -0.28 -0.04 1.64 1.26 2vvrA1 LEU 114 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.80 2vvrA1 LEU 114 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.82 2vvrA1 GLU 115 H -0.06 0.09 -0.08 -0.55 8.60 8.00 2vvrA1 GLU 115 HA -0.11 0.15 0.36 -0.75 4.29 3.93 2vvrA1 GLU 115 HB2 -0.05 -0.04 0.06 -0.04 2.09 2.02 2vvrA1 GLU 115 HB3 -0.05 0.09 -0.01 -0.04 1.99 1.97 2vvrA1 GLU 115 HG2 -0.04 -0.09 0.02 -0.04 2.34 2.19 2vvrA1 GLU 115 HG3 -0.03 0.07 0.01 -0.04 2.34 2.35 2vvrA1 LEU 116 H -0.08 0.05 -0.17 -0.55 8.37 7.62 2vvrA1 LEU 116 HA -0.09 0.10 0.60 -0.75 4.35 4.22 2vvrA1 LEU 116 HB2 -0.06 0.00 0.10 -0.04 1.64 1.64 2vvrA1 LEU 116 HB3 -0.09 0.02 0.08 -0.04 1.64 1.61 2vvrA1 LEU 116 HG -0.10 -0.00 -0.23 -0.04 1.64 1.27 2vvrA1 LEU 116 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.87 2vvrA1 LEU 116 HD23 -0.04 0.04 0.09 -0.04 0.89 0.93 2vvrA1 ALA 117 H -0.18 0.53 -0.23 -0.55 8.40 7.97 2vvrA1 ALA 117 HA -0.56 -0.01 0.33 -0.75 4.34 3.35 2vvrA1 ALA 117 HB3 -0.43 0.03 -0.04 -0.04 1.41 0.93 2vvrA1 LYS 118 H -0.24 0.54 -0.14 -0.55 8.42 8.03 2vvrA1 LYS 118 HA -0.40 0.04 0.38 -0.75 4.32 3.59 2vvrA1 LYS 118 HB2 -0.25 0.09 0.12 -0.04 1.87 1.79 2vvrA1 LYS 118 HB3 -0.64 0.02 -0.02 -0.04 1.79 1.11 2vvrA1 LYS 118 HG2 -0.57 -0.01 -0.02 -0.04 1.46 0.82 2vvrA1 LYS 118 HG3 -0.24 0.15 -0.00 -0.04 1.46 1.32 2vvrA1 LYS 118 HD2 -0.15 -0.04 -0.04 -0.04 1.69 1.41 2vvrA1 LYS 118 HD3 -0.31 0.05 -0.03 -0.04 1.68 1.35 2vvrA1 LYS 118 HE2 -0.02 0.07 -0.05 -0.04 2.99 2.95 2vvrA1 LYS 118 HE3 -0.09 -0.08 -0.12 -0.04 2.99 2.67 2vvrA1 MET 119 H -0.14 0.38 -0.28 -0.55 8.47 7.88 2vvrA1 MET 119 HA -0.02 0.07 0.48 -0.75 4.52 4.30 2vvrA1 MET 119 HB2 -0.04 0.03 0.11 -0.04 2.15 2.21 2vvrA1 MET 119 HB3 -0.07 0.06 0.18 -0.04 2.03 2.15 2vvrA1 MET 119 HG2 -0.01 -0.05 -0.20 -0.04 2.63 2.32 2vvrA1 MET 119 HG3 0.00 0.02 0.03 -0.04 2.56 2.58 2vvrA1 MET 119 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.06 2vvrA1 ILE 120 H -0.15 0.56 -0.18 -0.55 8.25 7.93 2vvrA1 ILE 120 HA -0.02 -0.06 0.43 -0.75 4.18 3.77 2vvrA1 ILE 120 HB -0.35 0.14 0.03 -0.04 1.89 1.68 2vvrA1 ILE 120 HG12 -0.06 -0.17 -0.61 -0.04 1.49 0.61 2vvrA1 ILE 120 HG13 -0.12 0.12 -0.17 -0.04 1.21 1.01 2vvrA1 ILE 120 HG23 -0.07 -0.01 -0.24 -0.04 0.93 0.57 2vvrA1 ILE 120 HD13 -0.17 0.01 -0.40 -0.04 0.88 0.27 2vvrA1 VAL 121 H -0.13 0.59 -0.16 -0.55 8.24 7.99 2vvrA1 VAL 121 HA 0.17 0.02 0.39 -0.75 4.13 3.95 2vvrA1 VAL 121 HB 0.10 0.12 0.10 -0.04 2.12 2.40 2vvrA1 VAL 121 HG13 0.28 0.01 -0.18 -0.04 0.97 1.03 2vvrA1 VAL 121 HG23 0.05 0.05 -0.06 -0.04 0.95 0.95 2vvrA1 ASP 122 H 0.11 0.51 -0.18 -0.55 8.40 8.29 2vvrA1 ASP 122 HA 0.14 0.08 0.32 -0.75 4.63 4.42 2vvrA1 ASP 122 HB2 0.08 0.03 0.12 -0.04 2.71 2.89 2vvrA1 ASP 122 HB3 0.08 -0.01 -0.05 -0.04 2.70 2.67 2vvrA1 ALA 123 H 0.09 0.46 -0.20 -0.55 8.40 8.20 2vvrA1 ALA 123 HA 0.06 0.04 0.47 -0.75 4.34 4.16 2vvrA1 ALA 123 HB3 0.07 -0.01 0.12 -0.04 1.41 1.55 2vvrA1 TRP 124 H 0.29 0.46 -0.27 -0.55 7.97 7.90 2vvrA1 TRP 124 HA -0.00 0.02 0.29 -0.75 4.62 4.17 2vvrA1 TRP 124 HB2 0.02 -0.06 0.05 -0.04 3.23 3.20 2vvrA1 TRP 124 HB3 0.04 0.11 0.11 -0.04 3.23 3.45 2vvrA1 TRP 124 HD1 -0.01 0.04 -0.03 -0.04 7.22 7.18 2vvrA1 TRP 124 HE1 -0.01 -0.05 -0.18 -0.04 10.20 9.92 2vvrA1 TRP 124 HE3 0.05 0.04 -0.15 -0.04 7.59 7.48 2vvrA1 TRP 124 HZ2 -0.01 -0.12 -0.66 -0.04 7.44 6.61 2vvrA1 TRP 124 HZ3 0.04 -0.03 -0.21 -0.04 7.13 6.89 2vvrA1 TRP 124 HH2 0.00 -0.00 -0.18 -0.04 7.19 6.96 2vvrA1 LEU 125 H 0.25 0.56 -0.02 -0.55 8.37 8.61 2vvrA1 LEU 125 HA -0.19 0.09 0.36 -0.75 4.35 3.86 2vvrA1 LEU 125 HB2 0.09 -0.02 0.04 -0.04 1.64 1.71 2vvrA1 LEU 125 HB3 0.02 0.06 -0.01 -0.04 1.64 1.67 2vvrA1 LEU 125 HG 0.36 0.04 -0.01 -0.04 1.64 1.99 2vvrA1 LEU 125 HD13 0.12 -0.03 -0.12 -0.04 0.93 0.86 2vvrA1 LEU 125 HD23 0.18 0.02 -0.09 -0.04 0.89 0.96 2vvrA1 GLY 126 H 0.03 0.31 -0.40 -0.55 8.43 7.82 2vvrA1 GLY 126 HA2 -0.02 0.04 0.49 -0.51 4.01 4.01 2vvrA1 GLY 126 HA3 0.00 -0.05 0.29 -0.51 4.01 3.74 2vvrA1 ALA 127 H -0.10 0.32 -0.36 -0.55 8.40 7.71 2vvrA1 ALA 127 HA -0.05 0.01 0.61 -0.75 4.34 4.16 2vvrA1 ALA 127 HB3 -0.07 -0.01 0.11 -0.04 1.41 1.40 2vvrA1 GLN 128 H -0.04 0.10 0.14 -0.55 8.47 8.12 2vvrA1 GLN 128 HA -0.05 0.23 0.88 -0.75 4.36 4.66 2vvrA1 GLN 128 HB2 -0.04 0.06 -0.06 -0.04 2.15 2.08 2vvrA1 GLN 128 HB3 -0.03 -0.08 0.04 -0.04 2.02 1.91 2vvrA1 GLN 128 HG2 -0.02 0.09 -0.15 -0.04 2.40 2.28 2vvrA1 GLN 128 HG3 -0.01 -0.01 0.07 -0.04 2.39 2.40 2vvrA1 GLN 128 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.86 2vvrA1 GLN 128 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.66 2vvrA1 TYR 129 H 0.08 0.18 0.08 -0.55 8.29 8.07 2vvrA1 TYR 129 HA -0.06 0.18 0.55 -0.75 4.56 4.47 2vvrA1 TYR 129 HB2 -0.06 0.10 0.16 -0.04 3.06 3.22 2vvrA1 TYR 129 HB3 -0.04 -0.03 0.16 -0.04 2.98 3.03 2vvrA1 TYR 129 HD2 -0.03 0.13 -0.04 -0.04 7.15 7.16 2vvrA1 TYR 129 HE2 0.02 0.08 -0.13 -0.04 6.85 6.77 2vvrA1 GLU 130 H -0.13 0.81 0.45 -0.55 8.60 9.17 2vvrA1 GLU 130 HA -0.14 0.12 0.51 -0.75 4.29 4.02 2vvrA1 GLU 130 HB2 0.03 0.09 0.12 -0.04 2.09 2.29 2vvrA1 GLU 130 HB3 0.01 -0.11 0.12 -0.04 1.99 1.96 2vvrA1 GLU 130 HG2 -0.03 0.01 0.02 -0.04 2.34 2.30 2vvrA1 GLU 130 HG3 -0.04 0.09 0.17 -0.04 2.34 2.53 2vvrA1 GLY 131 H -1.70 0.11 -0.21 -0.55 8.43 6.08 2vvrA1 GLY 131 HA2 -0.62 0.03 0.24 -0.51 4.01 3.14 2vvrA1 GLY 131 HA3 -0.34 0.02 0.34 -0.51 4.01 3.52 2vvrA1 GLY 132 H -0.10 0.12 0.21 -0.55 8.43 8.12 2vvrA1 GLY 132 HA2 -0.07 0.05 0.40 -0.51 4.01 3.87 2vvrA1 GLY 132 HA3 -0.10 0.06 0.46 -0.51 4.01 3.92 2vvrA1 ARG 133 H -0.20 0.18 0.24 -0.55 8.46 8.12 2vvrA1 ARG 133 HA -0.09 0.05 0.43 -0.75 4.34 3.97 2vvrA1 ARG 133 HB2 -0.12 0.01 0.12 -0.04 1.90 1.86 2vvrA1 ARG 133 HB3 -0.15 0.00 0.17 -0.04 1.80 1.78 2vvrA1 ARG 133 HG2 -0.49 0.02 0.10 -0.04 1.67 1.26 2vvrA1 ARG 133 HG3 -0.65 0.06 -0.12 -0.04 1.67 0.91 2vvrA1 ARG 133 HD2 -0.11 -0.01 -0.02 -0.04 3.22 3.05 2vvrA1 ARG 133 HD3 -0.11 -0.01 0.03 -0.04 3.22 3.09 2vvrA1 HIS 134 H -0.38 0.42 -0.13 -0.55 8.41 7.78 2vvrA1 HIS 134 HA 0.05 0.01 0.45 -0.75 4.63 4.38 2vvrA1 HIS 134 HB2 0.10 0.06 0.04 -0.04 3.26 3.42 2vvrA1 HIS 134 HB3 0.14 0.27 0.24 -0.04 3.20 3.81 2vvrA1 HIS 134 HD2 -0.08 0.12 -0.06 -0.04 6.97 6.91 2vvrA1 HIS 134 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.69 2vvrA1 GLN 135 H 0.06 0.42 -0.54 -0.55 8.47 7.86 2vvrA1 GLN 135 HA 0.23 0.08 0.35 -0.75 4.36 4.27 2vvrA1 GLN 135 HB2 0.07 -0.06 -0.01 -0.04 2.15 2.11 2vvrA1 GLN 135 HB3 0.04 0.08 0.06 -0.04 2.02 2.16 2vvrA1 GLN 135 HG2 0.06 0.01 -0.02 -0.04 2.40 2.41 2vvrA1 GLN 135 HG3 0.07 -0.02 -0.18 -0.04 2.39 2.22 2vvrA1 GLN 135 HE21 0.08 0.06 -0.02 -0.04 6.97 7.06 2vvrA1 GLN 135 HE22 0.06 -0.01 -0.03 -0.04 7.69 7.67 2vvrA1 GLN 136 H 0.04 0.25 -0.11 -0.55 8.47 8.10 2vvrA1 GLN 136 HA 0.03 0.05 0.41 -0.75 4.36 4.10 2vvrA1 GLN 136 HB2 0.02 0.09 0.10 -0.04 2.15 2.32 2vvrA1 GLN 136 HB3 0.02 0.01 0.01 -0.04 2.02 2.02 2vvrA1 GLN 136 HG2 0.02 0.00 0.03 -0.04 2.40 2.40 2vvrA1 GLN 136 HG3 0.01 0.01 0.05 -0.04 2.39 2.41 2vvrA1 GLN 136 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 2vvrA1 GLN 136 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 2vvrA1 ARG 137 H 0.07 0.20 -0.34 -0.55 8.46 7.84 2vvrA1 ARG 137 HA 0.04 0.02 0.50 -0.75 4.34 4.15 2vvrA1 ARG 137 HB2 0.11 0.18 0.18 -0.04 1.90 2.33 2vvrA1 ARG 137 HB3 0.07 0.00 0.02 -0.04 1.80 1.85 2vvrA1 ARG 137 HG2 0.05 -0.02 0.03 -0.04 1.67 1.69 2vvrA1 ARG 137 HG3 0.05 -0.04 0.02 -0.04 1.67 1.65 2vvrA1 ARG 137 HD2 0.12 0.03 0.03 -0.04 3.22 3.36 2vvrA1 ARG 137 HD3 0.09 -0.01 0.00 -0.04 3.22 3.26 2vvrA1 VAL 138 H 0.10 0.55 0.01 -0.55 8.24 8.36 2vvrA1 VAL 138 HA 0.03 0.02 0.43 -0.75 4.13 3.86 2vvrA1 VAL 138 HB 0.09 0.04 0.16 -0.04 2.12 2.36 2vvrA1 VAL 138 HG13 -0.05 -0.00 -0.11 -0.04 0.97 0.77 2vvrA1 VAL 138 HG23 0.03 0.05 0.02 -0.04 0.95 1.01 2vvrA1 GLU 139 H 0.05 0.66 -0.11 -0.55 8.60 8.66 2vvrA1 GLU 139 HA 0.02 0.00 0.51 -0.75 4.29 4.07 2vvrA1 GLU 139 HB2 0.03 0.09 0.15 -0.04 2.09 2.33 2vvrA1 GLU 139 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 2vvrA1 GLU 139 HG2 0.03 -0.03 0.03 -0.04 2.34 2.33 2vvrA1 GLU 139 HG3 0.05 0.07 0.03 -0.04 2.34 2.45 2vvrA1 ALA 140 H 0.03 0.47 -0.23 -0.55 8.40 8.12 2vvrA1 ALA 140 HA 0.02 -0.02 0.52 -0.75 4.34 4.10 2vvrA1 ALA 140 HB3 0.02 0.05 0.14 -0.04 1.41 1.58 2vvrA1 ILE 141 H 0.02 0.39 -0.24 -0.55 8.25 7.88 2vvrA1 ILE 141 HA 0.01 -0.01 0.45 -0.75 4.18 3.88 2vvrA1 ILE 141 HB 0.01 0.24 0.22 -0.04 1.89 2.32 2vvrA1 ILE 141 HG12 0.02 -0.07 0.03 -0.04 1.49 1.42 2vvrA1 ILE 141 HG13 0.02 0.14 0.07 -0.04 1.21 1.41 2vvrA1 ILE 141 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.82 2vvrA1 ILE 141 HD13 0.01 -0.01 0.01 -0.04 0.88 0.86 2vvrA1 THR 142 H 0.01 0.42 -0.03 -0.55 8.28 8.14 2vvrA1 THR 142 HA 0.01 0.00 0.45 -0.75 4.39 4.10 2vvrA1 THR 142 HB 0.01 0.13 0.15 -0.04 4.32 4.57 2vvrA1 THR 142 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 2vvrA1 ALA 143 H 0.01 0.53 -0.18 -0.55 8.40 8.22 2vvrA1 ALA 143 HA 0.01 -0.01 0.36 -0.75 4.34 3.95 2vvrA1 ALA 143 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 2vvrA1 ILE 144 H 0.01 0.43 -0.30 -0.55 8.25 7.84 2vvrA1 ILE 144 HA 0.00 -0.04 0.36 -0.75 4.18 3.75 2vvrA1 ILE 144 HB 0.01 0.23 0.17 -0.04 1.89 2.26 2vvrA1 ILE 144 HG12 0.01 -0.09 0.03 -0.04 1.49 1.40 2vvrA1 ILE 144 HG13 0.01 0.19 0.09 -0.04 1.21 1.46 2vvrA1 ILE 144 HG23 0.00 -0.03 -0.08 -0.04 0.93 0.78 2vvrA1 ILE 144 HD13 0.01 -0.04 0.00 -0.04 0.88 0.81 2vvrA1 GLU 145 H 0.01 0.34 -0.19 -0.55 8.60 8.21 2vvrA1 GLU 145 HA -0.00 0.02 0.44 -0.75 4.29 3.99 2vvrA1 GLU 145 HB2 0.01 0.19 0.22 -0.04 2.09 2.47 2vvrA1 GLU 145 HB3 0.01 -0.10 0.05 -0.04 1.99 1.91 2vvrA1 GLU 145 HG2 0.01 0.04 0.04 -0.04 2.34 2.38 2vvrA1 GLU 145 HG3 0.01 0.18 0.10 -0.04 2.34 2.59 2vvrA1 GLN 146 H 0.00 0.44 -0.17 -0.55 8.47 8.20 2vvrA1 GLN 146 HA 0.00 0.09 0.50 -0.75 4.36 4.20 2vvrA1 GLN 146 HB2 0.01 0.03 0.11 -0.04 2.15 2.25 2vvrA1 GLN 146 HB3 0.00 -0.08 0.17 -0.04 2.02 2.08 2vvrA1 GLN 146 HG2 0.01 -0.01 -0.08 -0.04 2.40 2.28 2vvrA1 GLN 146 HG3 0.01 0.10 0.01 -0.04 2.39 2.47 2vvrA1 GLN 146 HE21 0.01 -0.03 0.00 -0.04 6.97 6.90 2vvrA1 GLN 146 HE22 0.01 0.00 0.02 -0.04 7.69 7.68 2vvrA1 ARG 147 H -0.00 0.41 -0.68 -0.55 8.46 7.63 2vvrA1 ARG 147 HA 0.00 0.14 0.68 -0.75 4.34 4.41 2vvrA1 ARG 147 HB2 0.00 -0.10 0.05 -0.04 1.90 1.81 2vvrA1 ARG 147 HB3 0.00 0.20 -0.04 -0.04 1.80 1.92 2vvrA1 ARG 147 HG2 -0.00 0.23 0.08 -0.04 1.67 1.93 2vvrA1 ARG 147 HG3 -0.00 -0.12 0.05 -0.04 1.67 1.56 2vvrA1 ARG 147 HD2 0.00 -0.10 0.02 -0.04 3.22 3.10 2vvrA1 ARG 147 HD3 0.00 0.05 0.10 -0.04 3.22 3.33