============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 66 0.840 27.327 2.480 19.595 -99.200 -91.000 HIS 114 0.900 29.765 18.686 15.911 -99.200 -91.000 PHE 118 1.000 38.962 23.041 19.545 -99.200 -91.000 HIS 125 0.900 42.460 14.526 0.417 -99.200 -91.000 HIS 137 0.900 40.687 26.554 18.076 -99.200 -91.000 TYR 138 0.840 41.564 19.934 16.242 -99.200 -91.000 TYR 140 0.840 47.560 18.566 8.585 -99.200 -91.000 PHE 161 1.000 42.055 -2.209 2.684 -99.200 -91.000 PHE 163 1.000 40.024 5.760 10.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r1vA1 ALA 2 HA -0.01 -0.01 0.15 -0.75 4.34 3.72 2r1vA1 ALA 2 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 2r1vA1 SER 3 H -0.01 0.08 0.11 -0.55 8.46 8.10 2r1vA1 SER 3 HA -0.00 0.08 0.63 -0.75 4.49 4.45 2r1vA1 SER 3 HB2 -0.00 -0.08 0.11 -0.04 3.95 3.94 2r1vA1 SER 3 HB3 0.00 0.14 0.18 -0.04 3.93 4.21 2r1vA1 LYS 4 H 0.00 0.12 0.18 -0.55 8.42 8.17 2r1vA1 LYS 4 HA 0.00 0.13 0.57 -0.75 4.32 4.26 2r1vA1 LYS 4 HB2 0.01 -0.06 -0.01 -0.04 1.87 1.77 2r1vA1 LYS 4 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 2r1vA1 LYS 4 HG2 -0.00 0.01 0.05 -0.04 1.46 1.49 2r1vA1 LYS 4 HG3 -0.00 0.02 -0.07 -0.04 1.46 1.36 2r1vA1 LYS 4 HD2 0.00 -0.05 0.07 -0.04 1.69 1.66 2r1vA1 LYS 4 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 2r1vA1 LYS 4 HE2 -0.00 -0.00 0.06 -0.04 2.99 3.00 2r1vA1 LYS 4 HE3 -0.00 0.30 0.15 -0.04 2.99 3.40 2r1vA1 ARG 5 H 0.03 0.12 0.26 -0.55 8.46 8.32 2r1vA1 ARG 5 HA 0.07 0.31 1.05 -0.75 4.34 5.01 2r1vA1 ARG 5 HB2 0.16 0.02 0.01 -0.04 1.90 2.05 2r1vA1 ARG 5 HB3 0.02 0.07 0.01 -0.04 1.80 1.85 2r1vA1 ARG 5 HG2 -0.02 -0.06 0.18 -0.04 1.67 1.73 2r1vA1 ARG 5 HG3 -0.04 -0.22 0.25 -0.04 1.67 1.61 2r1vA1 ARG 5 HD2 -0.35 0.07 0.00 -0.04 3.22 2.90 2r1vA1 ARG 5 HD3 -0.10 -0.03 -0.01 -0.04 3.22 3.03 2r1vA1 ALA 6 H 0.11 0.72 0.28 -0.55 8.40 8.96 2r1vA1 ALA 6 HA 0.08 0.25 1.03 -0.75 4.34 4.95 2r1vA1 ALA 6 HB3 -0.00 -0.02 -0.18 -0.04 1.41 1.17 2r1vA1 LEU 7 H -0.13 0.70 0.34 -0.55 8.37 8.73 2r1vA1 LEU 7 HA -0.37 0.22 1.02 -0.75 4.35 4.46 2r1vA1 LEU 7 HB2 -1.81 0.06 -0.03 -0.04 1.64 -0.19 2r1vA1 LEU 7 HB3 -0.43 -0.01 0.22 -0.04 1.64 1.39 2r1vA1 LEU 7 HG -0.26 -0.07 -0.32 -0.04 1.64 0.95 2r1vA1 LEU 7 HD13 -0.42 0.04 -0.08 -0.04 0.93 0.43 2r1vA1 LEU 7 HD23 -0.27 0.00 -0.12 -0.04 0.89 0.47 2r1vA1 VAL 8 H -0.12 0.70 0.27 -0.55 8.24 8.54 2r1vA1 VAL 8 HA -0.05 0.24 1.01 -0.75 4.13 4.59 2r1vA1 VAL 8 HB -0.04 -0.06 0.08 -0.04 2.12 2.06 2r1vA1 VAL 8 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.74 2r1vA1 VAL 8 HG23 -0.03 0.00 -0.26 -0.04 0.95 0.63 2r1vA1 ILE 9 H -0.03 0.55 0.25 -0.55 8.25 8.46 2r1vA1 ILE 9 HA -0.04 0.19 0.81 -0.75 4.18 4.38 2r1vA1 ILE 9 HB -0.01 0.02 0.18 -0.04 1.89 2.04 2r1vA1 ILE 9 HG12 -0.07 -0.01 -0.12 -0.04 1.49 1.25 2r1vA1 ILE 9 HG13 -0.06 0.05 -0.08 -0.04 1.21 1.08 2r1vA1 ILE 9 HG23 -0.02 -0.03 -0.14 -0.04 0.93 0.70 2r1vA1 ILE 9 HD13 -0.03 0.00 -0.07 -0.04 0.88 0.74 2r1vA1 LEU 10 H -0.02 0.86 0.36 -0.55 8.37 9.02 2r1vA1 LEU 10 HA -0.01 0.11 0.91 -0.75 4.35 4.60 2r1vA1 LEU 10 HB2 -0.01 0.01 -0.14 -0.04 1.64 1.46 2r1vA1 LEU 10 HB3 -0.01 0.05 -0.02 -0.04 1.64 1.61 2r1vA1 LEU 10 HG -0.01 -0.05 -0.35 -0.04 1.64 1.19 2r1vA1 LEU 10 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 2r1vA1 LEU 10 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.69 2r1vA1 ALA 11 H -0.01 0.22 0.16 -0.55 8.40 8.23 2r1vA1 ALA 11 HA -0.00 0.08 0.98 -0.75 4.34 4.64 2r1vA1 ALA 11 HB3 -0.00 0.04 0.00 -0.04 1.41 1.41 2r1vA1 LYS 12 H -0.00 0.13 0.14 -0.55 8.42 8.13 2r1vA1 LYS 12 HA -0.01 0.08 0.38 -0.75 4.32 4.02 2r1vA1 LYS 12 HB2 -0.00 0.00 0.16 -0.04 1.87 1.99 2r1vA1 LYS 12 HB3 -0.00 0.02 0.09 -0.04 1.79 1.85 2r1vA1 LYS 12 HG2 -0.01 0.00 -0.11 -0.04 1.46 1.30 2r1vA1 LYS 12 HG3 -0.01 0.03 0.14 -0.04 1.46 1.59 2r1vA1 LYS 12 HD2 -0.00 0.00 0.04 -0.04 1.69 1.68 2r1vA1 LYS 12 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 2r1vA1 LYS 12 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 2r1vA1 LYS 12 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 2r1vA1 GLY 13 H -0.01 0.55 0.28 -0.55 8.43 8.70 2r1vA1 GLY 13 HA2 -0.01 0.03 0.25 -0.51 4.01 3.77 2r1vA1 GLY 13 HA3 -0.01 0.07 0.48 -0.51 4.01 4.04 2r1vA1 ALA 14 H -0.01 0.43 -0.09 -0.55 8.40 8.18 2r1vA1 ALA 14 HA -0.02 0.25 0.56 -0.75 4.34 4.38 2r1vA1 ALA 14 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 2r1vA1 GLU 15 H -0.03 0.51 -0.00 -0.55 8.60 8.53 2r1vA1 GLU 15 HA -0.03 0.03 0.63 -0.75 4.29 4.17 2r1vA1 GLU 15 HB2 -0.05 -0.00 -0.12 -0.04 2.09 1.88 2r1vA1 GLU 15 HB3 -0.04 -0.15 0.09 -0.04 1.99 1.85 2r1vA1 GLU 15 HG2 -0.04 0.08 0.11 -0.04 2.34 2.44 2r1vA1 GLU 15 HG3 -0.04 0.01 0.08 -0.04 2.34 2.35 2r1vA1 GLU 16 H -0.02 0.14 0.21 -0.55 8.60 8.38 2r1vA1 GLU 16 HA -0.02 0.15 0.30 -0.75 4.29 3.97 2r1vA1 GLU 16 HB2 -0.01 0.11 -0.02 -0.04 2.09 2.13 2r1vA1 GLU 16 HB3 -0.01 0.09 0.08 -0.04 1.99 2.11 2r1vA1 GLU 16 HG2 -0.01 -0.13 0.11 -0.04 2.34 2.26 2r1vA1 GLU 16 HG3 -0.01 0.16 0.00 -0.04 2.34 2.45 2r1vA1 MET 17 H -0.02 0.06 -0.15 -0.55 8.47 7.81 2r1vA1 MET 17 HA -0.03 0.18 0.53 -0.75 4.52 4.45 2r1vA1 MET 17 HB2 -0.02 -0.10 0.09 -0.04 2.15 2.07 2r1vA1 MET 17 HB3 -0.03 0.11 0.05 -0.04 2.03 2.12 2r1vA1 MET 17 HG2 -0.00 0.10 0.02 -0.04 2.63 2.71 2r1vA1 MET 17 HG3 -0.01 -0.10 0.06 -0.04 2.56 2.47 2r1vA1 MET 17 HE3 0.00 -0.02 0.05 -0.04 2.10 2.09 2r1vA1 GLU 18 H -0.04 0.02 -0.23 -0.55 8.60 7.81 2r1vA1 GLU 18 HA -0.05 0.12 0.39 -0.75 4.29 3.99 2r1vA1 GLU 18 HB2 -0.05 0.07 0.07 -0.04 2.09 2.13 2r1vA1 GLU 18 HB3 -0.09 0.03 0.08 -0.04 1.99 1.97 2r1vA1 GLU 18 HG2 -0.08 0.08 -0.21 -0.04 2.34 2.10 2r1vA1 GLU 18 HG3 -0.05 -0.08 -0.02 -0.04 2.34 2.15 2r1vA1 THR 19 H -0.03 0.06 -0.70 -0.55 8.28 7.07 2r1vA1 THR 19 HA 0.00 0.18 0.68 -0.75 4.39 4.50 2r1vA1 THR 19 HB -0.02 0.01 0.07 -0.04 4.32 4.34 2r1vA1 THR 19 HG23 -0.01 0.01 -0.20 -0.04 1.22 0.99 2r1vA1 VAL 20 H -0.03 0.56 0.11 -0.55 8.24 8.33 2r1vA1 VAL 20 HA -0.02 0.06 0.37 -0.75 4.13 3.79 2r1vA1 VAL 20 HB -0.03 -0.00 0.15 -0.04 2.12 2.20 2r1vA1 VAL 20 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 2r1vA1 VAL 20 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 2r1vA1 ILE 21 H -0.09 0.45 -0.08 -0.55 8.25 7.98 2r1vA1 ILE 21 HA -0.18 0.06 0.39 -0.75 4.18 3.69 2r1vA1 ILE 21 HB -0.22 0.06 0.03 -0.04 1.89 1.72 2r1vA1 ILE 21 HG12 -0.43 0.03 0.00 -0.04 1.49 1.06 2r1vA1 ILE 21 HG13 -0.17 -0.01 0.11 -0.04 1.21 1.09 2r1vA1 ILE 21 HG23 -0.81 -0.02 -0.30 -0.04 0.93 -0.25 2r1vA1 ILE 21 HD13 -0.34 -0.04 -0.02 -0.04 0.88 0.44 2r1vA1 PRO 22 HA -0.04 0.04 0.40 -0.51 4.44 4.33 2r1vA1 PRO 22 HB2 0.04 0.09 -0.08 -0.04 2.28 2.30 2r1vA1 PRO 22 HB3 0.01 0.02 -0.06 -0.04 2.02 1.94 2r1vA1 PRO 22 HG2 0.22 0.19 -0.00 -0.04 2.03 2.39 2r1vA1 PRO 22 HG3 0.22 -0.02 -0.06 -0.04 2.03 2.13 2r1vA1 PRO 22 HD2 -0.00 0.17 -0.64 -0.04 3.68 3.16 2r1vA1 PRO 22 HD3 -0.05 -0.01 -0.11 -0.04 3.65 3.44 2r1vA1 VAL 23 H -0.02 0.43 -0.28 -0.55 8.24 7.82 2r1vA1 VAL 23 HA -0.01 0.03 0.28 -0.75 4.13 3.67 2r1vA1 VAL 23 HB -0.01 0.02 0.09 -0.04 2.12 2.18 2r1vA1 VAL 23 HG13 -0.01 -0.00 -0.21 -0.04 0.97 0.71 2r1vA1 VAL 23 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.85 2r1vA1 ASP 24 H -0.02 0.62 -0.13 -0.55 8.40 8.31 2r1vA1 ASP 24 HA 0.00 0.03 0.38 -0.75 4.63 4.29 2r1vA1 ASP 24 HB2 -0.00 0.04 0.12 -0.04 2.71 2.82 2r1vA1 ASP 24 HB3 -0.01 0.02 0.14 -0.04 2.70 2.81 2r1vA1 VAL 25 H -0.02 0.58 -0.08 -0.55 8.24 8.18 2r1vA1 VAL 25 HA 0.04 0.05 0.33 -0.75 4.13 3.80 2r1vA1 VAL 25 HB -0.01 0.03 0.06 -0.04 2.12 2.15 2r1vA1 VAL 25 HG13 0.04 -0.01 -0.27 -0.04 0.97 0.68 2r1vA1 VAL 25 HG23 0.08 0.00 0.00 -0.04 0.95 1.00 2r1vA1 MET 26 H -0.02 0.59 -0.27 -0.55 8.47 8.22 2r1vA1 MET 26 HA -0.01 0.03 0.37 -0.75 4.52 4.15 2r1vA1 MET 26 HB2 -0.02 0.11 0.02 -0.04 2.15 2.23 2r1vA1 MET 26 HB3 -0.02 -0.05 -0.14 -0.04 2.03 1.78 2r1vA1 MET 26 HG2 -0.05 -0.04 -0.11 -0.04 2.63 2.39 2r1vA1 MET 26 HG3 -0.05 0.14 -0.00 -0.04 2.56 2.61 2r1vA1 MET 26 HE3 -0.03 -0.03 -0.32 -0.04 2.10 1.68 2r1vA1 ARG 27 H 0.00 0.46 -0.22 -0.55 8.46 8.14 2r1vA1 ARG 27 HA 0.01 0.22 0.53 -0.75 4.34 4.34 2r1vA1 ARG 27 HB2 0.01 0.09 0.18 -0.04 1.90 2.14 2r1vA1 ARG 27 HB3 0.01 -0.05 0.05 -0.04 1.80 1.76 2r1vA1 ARG 27 HG2 0.01 0.03 0.10 -0.04 1.67 1.77 2r1vA1 ARG 27 HG3 0.00 0.09 0.07 -0.04 1.67 1.79 2r1vA1 ARG 27 HD2 0.00 -0.05 -0.07 -0.04 3.22 3.06 2r1vA1 ARG 27 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2r1vA1 ARG 28 H 0.01 0.46 -0.19 -0.55 8.46 8.18 2r1vA1 ARG 28 HA 0.01 0.01 0.43 -0.75 4.34 4.04 2r1vA1 ARG 28 HB2 0.03 0.13 0.13 -0.04 1.90 2.15 2r1vA1 ARG 28 HB3 0.02 -0.02 0.03 -0.04 1.80 1.78 2r1vA1 ARG 28 HG2 0.02 -0.04 0.02 -0.04 1.67 1.63 2r1vA1 ARG 28 HG3 0.03 0.09 0.01 -0.04 1.67 1.76 2r1vA1 ARG 28 HD2 0.06 -0.07 -0.13 -0.04 3.22 3.04 2r1vA1 ARG 28 HD3 0.05 0.06 -0.04 -0.04 3.22 3.25 2r1vA1 ALA 29 H 0.01 0.25 -0.60 -0.55 8.40 7.51 2r1vA1 ALA 29 HA 0.01 0.08 0.49 -0.75 4.34 4.16 2r1vA1 ALA 29 HB3 -0.00 0.00 0.06 -0.04 1.41 1.43 2r1vA1 GLY 30 H 0.01 0.45 -0.58 -0.55 8.43 7.76 2r1vA1 GLY 30 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 2r1vA1 GLY 30 HA3 0.00 0.04 0.48 -0.51 4.01 4.02 2r1vA1 ILE 31 H 0.00 0.41 -0.13 -0.55 8.25 7.98 2r1vA1 ILE 31 HA 0.01 0.14 0.60 -0.75 4.18 4.17 2r1vA1 ILE 31 HB -0.00 0.03 -0.16 -0.04 1.89 1.71 2r1vA1 ILE 31 HG12 -0.00 -0.02 -0.17 -0.04 1.49 1.26 2r1vA1 ILE 31 HG13 -0.00 0.08 -0.26 -0.04 1.21 0.99 2r1vA1 ILE 31 HG23 0.01 -0.03 -0.50 -0.04 0.93 0.37 2r1vA1 ILE 31 HD13 -0.02 -0.04 -0.13 -0.04 0.88 0.66 2r1vA1 LYS 32 H 0.02 0.74 0.23 -0.55 8.42 8.86 2r1vA1 LYS 32 HA 0.02 0.06 0.59 -0.75 4.32 4.23 2r1vA1 LYS 32 HB2 0.02 0.13 0.11 -0.04 1.87 2.09 2r1vA1 LYS 32 HB3 0.04 -0.09 0.20 -0.04 1.79 1.90 2r1vA1 LYS 32 HG2 0.02 -0.00 -0.00 -0.04 1.46 1.43 2r1vA1 LYS 32 HG3 0.01 0.01 -0.02 -0.04 1.46 1.43 2r1vA1 LYS 32 HD2 0.05 -0.04 -0.20 -0.04 1.69 1.47 2r1vA1 LYS 32 HD3 0.03 0.03 -0.12 -0.04 1.68 1.58 2r1vA1 LYS 32 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 2r1vA1 LYS 32 HE3 0.03 -0.03 -0.07 -0.04 2.99 2.88 2r1vA1 VAL 33 H 0.02 0.24 0.12 -0.55 8.24 8.07 2r1vA1 VAL 33 HA 0.03 0.19 0.90 -0.75 4.13 4.50 2r1vA1 VAL 33 HB 0.01 -0.01 0.03 -0.04 2.12 2.11 2r1vA1 VAL 33 HG13 -0.01 -0.04 -0.28 -0.04 0.97 0.59 2r1vA1 VAL 33 HG23 0.00 0.07 -0.27 -0.04 0.95 0.72 2r1vA1 THR 34 H -0.00 0.74 0.31 -0.55 8.28 8.78 2r1vA1 THR 34 HA 0.02 0.17 0.96 -0.75 4.39 4.78 2r1vA1 THR 34 HB -0.03 0.01 0.15 -0.04 4.32 4.42 2r1vA1 THR 34 HG23 0.02 -0.03 -0.27 -0.04 1.22 0.90 2r1vA1 VAL 35 H -0.01 0.21 0.09 -0.55 8.24 7.99 2r1vA1 VAL 35 HA -0.03 0.19 0.76 -0.75 4.13 4.29 2r1vA1 VAL 35 HB -0.01 -0.15 0.25 -0.04 2.12 2.18 2r1vA1 VAL 35 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.76 2r1vA1 VAL 35 HG23 -0.01 0.03 -0.08 -0.04 0.95 0.85 2r1vA1 ALA 36 H -0.05 0.74 0.31 -0.55 8.40 8.85 2r1vA1 ALA 36 HA -0.02 0.34 0.84 -0.75 4.34 4.74 2r1vA1 ALA 36 HB3 -0.05 -0.02 -0.19 -0.04 1.41 1.11 2r1vA1 GLY 37 H -0.01 0.68 0.37 -0.55 8.43 8.92 2r1vA1 GLY 37 HA2 -0.01 0.18 0.74 -0.51 4.01 4.41 2r1vA1 GLY 37 HA3 -0.01 0.28 0.47 -0.51 4.01 4.25 2r1vA1 LEU 38 H -0.01 0.67 0.31 -0.55 8.37 8.80 2r1vA1 LEU 38 HA -0.01 0.02 0.39 -0.75 4.35 3.99 2r1vA1 LEU 38 HB2 -0.00 0.04 -0.06 -0.04 1.64 1.58 2r1vA1 LEU 38 HB3 -0.00 -0.10 0.15 -0.04 1.64 1.64 2r1vA1 LEU 38 HG 0.00 0.01 -0.18 -0.04 1.64 1.43 2r1vA1 LEU 38 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2r1vA1 LEU 38 HD23 0.01 0.03 -0.15 -0.04 0.89 0.74 2r1vA1 ALA 39 H -0.00 0.10 -0.00 -0.55 8.40 7.94 2r1vA1 ALA 39 HA 0.00 0.13 0.53 -0.75 4.34 4.25 2r1vA1 ALA 39 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 2r1vA1 GLY 40 H -0.00 0.20 -0.35 -0.55 8.43 7.73 2r1vA1 GLY 40 HA2 -0.00 -0.02 0.29 -0.51 4.01 3.77 2r1vA1 GLY 40 HA3 -0.00 0.13 0.71 -0.51 4.01 4.33 2r1vA1 LYS 41 H 0.00 0.16 0.14 -0.55 8.42 8.16 2r1vA1 LYS 41 HA -0.00 0.14 0.44 -0.75 4.32 4.14 2r1vA1 LYS 41 HB2 0.00 0.02 0.01 -0.04 1.87 1.86 2r1vA1 LYS 41 HB3 0.00 0.11 0.03 -0.04 1.79 1.89 2r1vA1 LYS 41 HG2 0.00 -0.12 -0.01 -0.04 1.46 1.29 2r1vA1 LYS 41 HG3 0.00 -0.09 0.06 -0.04 1.46 1.39 2r1vA1 LYS 41 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2r1vA1 LYS 41 HD3 0.00 0.09 0.01 -0.04 1.68 1.74 2r1vA1 LYS 41 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 2r1vA1 LYS 41 HE3 0.00 -0.03 0.02 -0.04 2.99 2.95 2r1vA1 ASP 42 H -0.00 -0.07 -0.18 -0.55 8.40 7.60 2r1vA1 ASP 42 HA -0.00 0.11 0.38 -0.75 4.63 4.36 2r1vA1 ASP 42 HB2 -0.00 -0.07 -0.04 -0.04 2.71 2.55 2r1vA1 ASP 42 HB3 -0.00 0.11 0.02 -0.04 2.70 2.80 2r1vA1 PRO 43 HA -0.00 0.16 0.50 -0.51 4.44 4.59 2r1vA1 PRO 43 HB2 -0.00 -0.02 -0.19 -0.04 2.28 2.03 2r1vA1 PRO 43 HB3 -0.00 0.03 -0.04 -0.04 2.02 1.97 2r1vA1 PRO 43 HG2 -0.00 -0.02 -0.00 -0.04 2.03 1.97 2r1vA1 PRO 43 HG3 -0.00 0.05 0.01 -0.04 2.03 2.04 2r1vA1 PRO 43 HD2 -0.00 0.03 0.19 -0.04 3.68 3.85 2r1vA1 PRO 43 HD3 -0.00 0.17 0.15 -0.04 3.65 3.93 2r1vA1 VAL 44 H -0.00 0.73 0.29 -0.55 8.24 8.72 2r1vA1 VAL 44 HA -0.00 0.13 0.87 -0.75 4.13 4.37 2r1vA1 VAL 44 HB -0.01 0.00 0.03 -0.04 2.12 2.11 2r1vA1 VAL 44 HG13 -0.01 -0.04 -0.51 -0.04 0.97 0.37 2r1vA1 VAL 44 HG23 -0.01 0.05 -0.13 -0.04 0.95 0.82 2r1vA1 GLN 45 H -0.00 0.17 0.10 -0.55 8.47 8.19 2r1vA1 GLN 45 HA -0.01 0.17 0.58 -0.75 4.36 4.34 2r1vA1 GLN 45 HB2 -0.00 0.05 0.04 -0.04 2.15 2.20 2r1vA1 GLN 45 HB3 -0.01 -0.07 0.18 -0.04 2.02 2.09 2r1vA1 GLN 45 HG2 -0.01 0.07 -0.15 -0.04 2.40 2.27 2r1vA1 GLN 45 HG3 -0.00 0.06 -0.07 -0.04 2.39 2.34 2r1vA1 GLN 45 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.92 2r1vA1 GLN 45 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 2r1vA1 CYS 46 H -0.01 0.74 0.20 -0.55 8.50 8.89 2r1vA1 CYS 46 HA -0.01 -0.02 0.57 -0.75 4.58 4.37 2r1vA1 CYS 46 HB2 -0.01 -0.01 0.15 -0.04 2.97 3.06 2r1vA1 CYS 46 HB3 -0.01 -0.06 0.21 -0.04 2.97 3.07 2r1vA1 SER 47 H -0.02 0.72 0.08 -0.55 8.46 8.70 2r1vA1 SER 47 HA -0.02 0.11 0.36 -0.75 4.49 4.19 2r1vA1 SER 47 HB2 -0.03 0.02 0.09 -0.04 3.95 3.99 2r1vA1 SER 47 HB3 -0.03 0.19 -0.05 -0.04 3.93 4.00 2r1vA1 ARG 48 H -0.01 -0.03 -0.22 -0.55 8.46 7.64 2r1vA1 ARG 48 HA -0.01 0.30 0.92 -0.75 4.34 4.79 2r1vA1 ARG 48 HB2 -0.01 -0.16 0.13 -0.04 1.90 1.82 2r1vA1 ARG 48 HB3 -0.01 0.09 0.23 -0.04 1.80 2.08 2r1vA1 ARG 48 HG2 -0.01 0.01 0.04 -0.04 1.67 1.68 2r1vA1 ARG 48 HG3 -0.01 0.12 0.06 -0.04 1.67 1.80 2r1vA1 ARG 48 HD2 -0.02 -0.06 -0.63 -0.04 3.22 2.47 2r1vA1 ARG 48 HD3 -0.02 -0.15 -0.03 -0.04 3.22 2.99 2r1vA1 ASP 49 H -0.01 0.49 -0.42 -0.55 8.40 7.91 2r1vA1 ASP 49 HA -0.01 0.10 0.21 -0.75 4.63 4.18 2r1vA1 ASP 49 HB2 -0.00 0.13 -0.31 -0.04 2.71 2.48 2r1vA1 ASP 49 HB3 -0.00 -0.00 0.13 -0.04 2.70 2.79 2r1vA1 VAL 50 H -0.01 -0.12 -0.50 -0.55 8.24 7.06 2r1vA1 VAL 50 HA -0.00 0.16 0.55 -0.75 4.13 4.08 2r1vA1 VAL 50 HB -0.01 -0.21 0.05 -0.04 2.12 1.92 2r1vA1 VAL 50 HG13 -0.00 0.02 -0.18 -0.04 0.97 0.77 2r1vA1 VAL 50 HG23 -0.00 0.04 -0.02 -0.04 0.95 0.93 2r1vA1 VAL 51 H -0.00 0.20 0.18 -0.55 8.24 8.07 2r1vA1 VAL 51 HA -0.00 0.28 0.92 -0.75 4.13 4.57 2r1vA1 VAL 51 HB -0.00 -0.01 0.13 -0.04 2.12 2.20 2r1vA1 VAL 51 HG13 -0.00 -0.01 -0.29 -0.04 0.97 0.63 2r1vA1 VAL 51 HG23 -0.00 0.03 -0.09 -0.04 0.95 0.84 2r1vA1 ILE 52 H -0.00 0.54 0.26 -0.55 8.25 8.49 2r1vA1 ILE 52 HA -0.00 0.20 0.93 -0.75 4.18 4.56 2r1vA1 ILE 52 HB -0.01 -0.04 0.03 -0.04 1.89 1.83 2r1vA1 ILE 52 HG12 -0.00 0.09 -0.15 -0.04 1.49 1.39 2r1vA1 ILE 52 HG13 -0.01 -0.08 -0.41 -0.04 1.21 0.67 2r1vA1 ILE 52 HG23 -0.01 0.01 -0.28 -0.04 0.93 0.62 2r1vA1 ILE 52 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.72 2r1vA1 CYS 53 H -0.00 0.20 0.10 -0.55 8.50 8.25 2r1vA1 CYS 53 HA -0.00 0.12 0.82 -0.75 4.58 4.76 2r1vA1 CYS 53 HB2 -0.00 -0.07 0.03 -0.04 2.97 2.89 2r1vA1 CYS 53 HB3 0.00 -0.00 0.13 -0.04 2.97 3.05 2r1vA1 PRO 54 HA -0.01 -0.02 0.41 -0.51 4.44 4.32 2r1vA1 PRO 54 HB2 -0.01 0.13 0.13 -0.04 2.28 2.49 2r1vA1 PRO 54 HB3 -0.01 -0.10 -0.10 -0.04 2.02 1.78 2r1vA1 PRO 54 HG2 -0.00 0.07 -0.05 -0.04 2.03 2.01 2r1vA1 PRO 54 HG3 -0.00 0.05 0.01 -0.04 2.03 2.04 2r1vA1 PRO 54 HD2 -0.00 0.12 -0.03 -0.04 3.68 3.73 2r1vA1 PRO 54 HD3 -0.00 0.09 0.15 -0.04 3.65 3.84 2r1vA1 ASP 55 H -0.00 0.32 0.36 -0.55 8.40 8.53 2r1vA1 ASP 55 HA 0.00 0.10 0.53 -0.75 4.63 4.51 2r1vA1 ASP 55 HB2 0.01 -0.03 0.13 -0.04 2.71 2.77 2r1vA1 ASP 55 HB3 0.01 0.03 0.12 -0.04 2.70 2.82 2r1vA1 ALA 56 H -0.00 0.36 0.05 -0.55 8.40 8.26 2r1vA1 ALA 56 HA 0.01 0.09 0.37 -0.75 4.34 4.06 2r1vA1 ALA 56 HB3 0.01 0.03 -0.08 -0.04 1.41 1.34 2r1vA1 SER 57 H 0.01 0.12 0.09 -0.55 8.46 8.13 2r1vA1 SER 57 HA -0.00 0.34 0.55 -0.75 4.49 4.63 2r1vA1 SER 57 HB2 0.00 0.04 0.07 -0.04 3.95 4.01 2r1vA1 SER 57 HB3 0.00 -0.01 -0.08 -0.04 3.93 3.81 2r1vA1 LEU 58 H -0.01 0.69 0.16 -0.55 8.37 8.67 2r1vA1 LEU 58 HA -0.02 0.07 0.31 -0.75 4.35 3.97 2r1vA1 LEU 58 HB2 -0.02 0.03 -0.24 -0.04 1.64 1.37 2r1vA1 LEU 58 HB3 -0.01 0.06 0.05 -0.04 1.64 1.71 2r1vA1 LEU 58 HG -0.01 0.01 -0.24 -0.04 1.64 1.35 2r1vA1 LEU 58 HD13 -0.04 0.00 -0.10 -0.04 0.93 0.75 2r1vA1 LEU 58 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.70 2r1vA1 GLU 59 H 0.00 0.11 -0.15 -0.55 8.60 8.01 2r1vA1 GLU 59 HA 0.01 0.11 0.32 -0.75 4.29 3.97 2r1vA1 GLU 59 HB2 0.00 0.03 0.07 -0.04 2.09 2.15 2r1vA1 GLU 59 HB3 0.00 -0.07 0.01 -0.04 1.99 1.90 2r1vA1 GLU 59 HG2 0.01 0.04 -0.19 -0.04 2.34 2.15 2r1vA1 GLU 59 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 2r1vA1 ASP 60 H 0.01 0.01 -0.39 -0.55 8.40 7.48 2r1vA1 ASP 60 HA 0.02 0.16 0.54 -0.75 4.63 4.60 2r1vA1 ASP 60 HB2 0.02 -0.05 0.07 -0.04 2.71 2.70 2r1vA1 ASP 60 HB3 0.02 0.09 -0.03 -0.04 2.70 2.73 2r1vA1 ALA 61 H 0.03 0.47 -0.15 -0.55 8.40 8.20 2r1vA1 ALA 61 HA 0.10 0.08 0.32 -0.75 4.34 4.08 2r1vA1 ALA 61 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.32 2r1vA1 LYS 62 H 0.04 0.62 -0.29 -0.55 8.42 8.24 2r1vA1 LYS 62 HA 0.13 0.01 0.30 -0.75 4.32 4.00 2r1vA1 LYS 62 HB2 0.02 -0.01 0.03 -0.04 1.87 1.87 2r1vA1 LYS 62 HB3 0.03 0.11 0.00 -0.04 1.79 1.88 2r1vA1 LYS 62 HG2 0.03 0.04 -0.12 -0.04 1.46 1.36 2r1vA1 LYS 62 HG3 0.04 -0.03 0.03 -0.04 1.46 1.46 2r1vA1 LYS 62 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 2r1vA1 LYS 62 HD3 -0.00 -0.06 -0.05 -0.04 1.68 1.53 2r1vA1 LYS 62 HE2 0.01 0.03 -0.07 -0.04 2.99 2.92 2r1vA1 LYS 62 HE3 -0.00 -0.06 -0.03 -0.04 2.99 2.86 2r1vA1 LYS 63 H 0.05 0.26 -0.60 -0.55 8.42 7.56 2r1vA1 LYS 63 HA 0.02 0.06 0.49 -0.75 4.32 4.13 2r1vA1 LYS 63 HB2 0.02 -0.04 0.10 -0.04 1.87 1.90 2r1vA1 LYS 63 HB3 0.02 0.20 0.10 -0.04 1.79 2.06 2r1vA1 LYS 63 HG2 0.00 0.04 -0.05 -0.04 1.46 1.42 2r1vA1 LYS 63 HG3 0.00 -0.03 0.08 -0.04 1.46 1.47 2r1vA1 LYS 63 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 2r1vA1 LYS 63 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 2r1vA1 LYS 63 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2r1vA1 LYS 63 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 2r1vA1 GLU 64 H 0.07 0.34 -0.38 -0.55 8.60 8.07 2r1vA1 GLU 64 HA -0.03 0.16 0.73 -0.75 4.29 4.39 2r1vA1 GLU 64 HB2 0.08 0.03 0.05 -0.04 2.09 2.21 2r1vA1 GLU 64 HB3 -0.03 -0.02 0.13 -0.04 1.99 2.03 2r1vA1 GLU 64 HG2 0.04 0.12 -0.04 -0.04 2.34 2.42 2r1vA1 GLU 64 HG3 0.03 -0.08 -0.05 -0.04 2.34 2.20 2r1vA1 GLY 65 H -0.01 0.16 -0.58 -0.55 8.43 7.45 2r1vA1 GLY 65 HA2 -0.62 0.03 0.25 -0.51 4.01 3.16 2r1vA1 GLY 65 HA3 -0.05 -0.03 0.24 -0.51 4.01 3.66 2r1vA1 PRO 66 HA -0.05 -0.03 0.34 -0.51 4.44 4.19 2r1vA1 PRO 66 HB2 -0.01 0.11 -0.02 -0.04 2.28 2.31 2r1vA1 PRO 66 HB3 -0.02 0.00 0.04 -0.04 2.02 2.00 2r1vA1 PRO 66 HG2 -0.07 0.03 -0.02 -0.04 2.03 1.92 2r1vA1 PRO 66 HG3 -0.04 0.02 0.03 -0.04 2.03 2.00 2r1vA1 PRO 66 HD2 -0.09 0.11 0.37 -0.04 3.68 4.03 2r1vA1 PRO 66 HD3 -0.06 0.05 0.03 -0.04 3.65 3.64 2r1vA1 TYR 67 H 0.17 0.13 0.10 -0.55 8.29 8.13 2r1vA1 TYR 67 HA -0.01 0.23 0.90 -0.75 4.56 4.93 2r1vA1 TYR 67 HB2 -0.00 -0.03 -0.05 -0.04 3.06 2.93 2r1vA1 TYR 67 HB3 -0.01 0.06 -0.04 -0.04 2.98 2.94 2r1vA1 TYR 67 HD2 -0.01 -0.06 -0.28 -0.04 7.15 6.76 2r1vA1 TYR 67 HE2 -0.00 0.03 -0.21 -0.04 6.85 6.62 2r1vA1 ASP 68 H 0.09 0.39 0.33 -0.55 8.40 8.67 2r1vA1 ASP 68 HA 0.03 0.11 0.55 -0.75 4.63 4.56 2r1vA1 ASP 68 HB2 0.03 0.03 0.17 -0.04 2.71 2.90 2r1vA1 ASP 68 HB3 0.01 0.02 0.15 -0.04 2.70 2.84 2r1vA1 VAL 69 H 0.10 0.22 -0.06 -0.55 8.24 7.95 2r1vA1 VAL 69 HA 0.02 0.41 0.54 -0.75 4.13 4.35 2r1vA1 VAL 69 HB -0.01 0.12 -0.23 -0.04 2.12 1.97 2r1vA1 VAL 69 HG13 -0.01 -0.03 -0.17 -0.04 0.97 0.71 2r1vA1 VAL 69 HG23 -0.03 -0.02 -0.29 -0.04 0.95 0.56 2r1vA1 VAL 70 H 0.01 0.55 0.24 -0.55 8.24 8.49 2r1vA1 VAL 70 HA -0.07 0.14 0.98 -0.75 4.13 4.42 2r1vA1 VAL 70 HB 0.01 0.01 0.16 -0.04 2.12 2.27 2r1vA1 VAL 70 HG13 -0.03 -0.02 -0.14 -0.04 0.97 0.74 2r1vA1 VAL 70 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 2r1vA1 VAL 71 H -0.04 0.89 0.39 -0.55 8.24 8.92 2r1vA1 VAL 71 HA 0.07 0.33 1.08 -0.75 4.13 4.86 2r1vA1 VAL 71 HB 0.00 -0.07 0.07 -0.04 2.12 2.09 2r1vA1 VAL 71 HG13 0.16 -0.02 -0.24 -0.04 0.97 0.82 2r1vA1 VAL 71 HG23 -0.04 0.01 -0.27 -0.04 0.95 0.61 2r1vA1 LEU 72 H 0.11 0.82 0.42 -0.55 8.37 9.17 2r1vA1 LEU 72 HA 0.02 0.21 1.06 -0.75 4.35 4.88 2r1vA1 LEU 72 HB2 0.03 -0.13 0.18 -0.04 1.64 1.68 2r1vA1 LEU 72 HB3 0.02 0.03 0.08 -0.04 1.64 1.73 2r1vA1 LEU 72 HG 0.04 0.07 -0.21 -0.04 1.64 1.50 2r1vA1 LEU 72 HD13 0.05 -0.00 -0.14 -0.04 0.93 0.80 2r1vA1 LEU 72 HD23 0.02 0.03 -0.17 -0.04 0.89 0.73 2r1vA1 PRO 73 HA -0.03 0.04 0.49 -0.51 4.44 4.43 2r1vA1 PRO 73 HB2 -0.02 -0.01 -0.01 -0.04 2.28 2.21 2r1vA1 PRO 73 HB3 -0.01 -0.06 -0.14 -0.04 2.02 1.76 2r1vA1 PRO 73 HG2 -0.00 0.01 -0.04 -0.04 2.03 1.96 2r1vA1 PRO 73 HG3 0.02 0.08 -0.07 -0.04 2.03 2.02 2r1vA1 PRO 73 HD2 0.00 0.24 0.31 -0.04 3.68 4.19 2r1vA1 PRO 73 HD3 0.01 0.32 0.12 -0.04 3.65 4.06 2r1vA1 GLY 74 H -0.07 -0.01 0.13 -0.55 8.43 7.93 2r1vA1 GLY 74 HA2 -0.05 0.19 0.76 -0.51 4.01 4.41 2r1vA1 GLY 74 HA3 -0.07 -0.14 0.53 -0.51 4.01 3.82 2r1vA1 GLY 75 H -0.06 0.00 0.17 -0.55 8.43 8.00 2r1vA1 GLY 75 HA2 -0.06 -0.00 0.51 -0.51 4.01 3.95 2r1vA1 GLY 75 HA3 -0.04 0.26 0.94 -0.51 4.01 4.66 2r1vA1 ASN 76 H -0.06 0.16 0.20 -0.55 8.53 8.28 2r1vA1 ASN 76 HA -0.04 0.08 0.39 -0.75 4.76 4.44 2r1vA1 ASN 76 HB2 -0.04 -0.03 0.21 -0.04 2.88 2.97 2r1vA1 ASN 76 HB3 -0.03 0.13 0.02 -0.04 2.79 2.87 2r1vA1 ASN 76 HD21 -0.08 0.02 0.05 -0.04 7.03 6.98 2r1vA1 ASN 76 HD22 -0.05 0.07 0.07 -0.04 7.74 7.78 2r1vA1 LEU 77 H -0.03 0.09 -0.02 -0.55 8.37 7.87 2r1vA1 LEU 77 HA -0.01 0.12 0.45 -0.75 4.35 4.15 2r1vA1 LEU 77 HB2 -0.02 -0.04 0.13 -0.04 1.64 1.67 2r1vA1 LEU 77 HB3 -0.01 0.10 -0.02 -0.04 1.64 1.67 2r1vA1 LEU 77 HG -0.01 0.06 0.03 -0.04 1.64 1.67 2r1vA1 LEU 77 HD13 -0.02 -0.03 0.04 -0.04 0.93 0.88 2r1vA1 LEU 77 HD23 -0.01 0.02 0.01 -0.04 0.89 0.86 2r1vA1 GLY 78 H -0.02 0.11 -0.46 -0.55 8.43 7.52 2r1vA1 GLY 78 HA2 -0.01 0.26 0.23 -0.51 4.01 3.97 2r1vA1 GLY 78 HA3 -0.02 0.02 -0.11 -0.51 4.01 3.40 2r1vA1 ALA 79 H -0.02 0.68 -0.21 -0.55 8.40 8.30 2r1vA1 ALA 79 HA -0.00 0.08 0.32 -0.75 4.34 3.99 2r1vA1 ALA 79 HB3 -0.02 -0.01 -0.15 -0.04 1.41 1.19 2r1vA1 GLN 80 H -0.01 0.34 -0.38 -0.55 8.47 7.88 2r1vA1 GLN 80 HA -0.01 0.06 0.38 -0.75 4.36 4.03 2r1vA1 GLN 80 HB2 -0.01 0.03 0.10 -0.04 2.15 2.22 2r1vA1 GLN 80 HB3 -0.01 0.11 0.14 -0.04 2.02 2.22 2r1vA1 GLN 80 HG2 -0.01 -0.04 -0.03 -0.04 2.40 2.29 2r1vA1 GLN 80 HG3 -0.00 0.01 -0.19 -0.04 2.39 2.17 2r1vA1 GLN 80 HE21 -0.01 0.04 -0.03 -0.04 6.97 6.93 2r1vA1 GLN 80 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 2r1vA1 ASN 81 H -0.00 0.47 -0.20 -0.55 8.53 8.25 2r1vA1 ASN 81 HA 0.01 0.04 0.41 -0.75 4.76 4.46 2r1vA1 ASN 81 HB2 0.00 0.15 0.16 -0.04 2.88 3.15 2r1vA1 ASN 81 HB3 0.01 -0.11 0.01 -0.04 2.79 2.66 2r1vA1 ASN 81 HD21 -0.00 -0.12 -0.03 -0.04 7.03 6.84 2r1vA1 ASN 81 HD22 -0.00 0.22 0.02 -0.04 7.74 7.94 2r1vA1 LEU 82 H 0.02 0.45 -0.22 -0.55 8.37 8.08 2r1vA1 LEU 82 HA 0.05 -0.05 0.43 -0.75 4.35 4.04 2r1vA1 LEU 82 HB2 0.03 0.11 0.13 -0.04 1.64 1.87 2r1vA1 LEU 82 HB3 0.07 -0.01 0.00 -0.04 1.64 1.66 2r1vA1 LEU 82 HG 0.01 0.16 0.00 -0.04 1.64 1.77 2r1vA1 LEU 82 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.90 2r1vA1 LEU 82 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 2r1vA1 SER 83 H 0.01 0.52 -0.23 -0.55 8.46 8.22 2r1vA1 SER 83 HA -0.17 0.06 0.40 -0.75 4.49 4.03 2r1vA1 SER 83 HB2 -0.03 0.09 0.11 -0.04 3.95 4.08 2r1vA1 SER 83 HB3 -0.10 -0.02 0.03 -0.04 3.93 3.79 2r1vA1 GLU 84 H 0.03 0.28 -0.40 -0.55 8.60 7.97 2r1vA1 GLU 84 HA 0.04 0.15 0.65 -0.75 4.29 4.37 2r1vA1 GLU 84 HB2 0.02 0.03 0.08 -0.04 2.09 2.19 2r1vA1 GLU 84 HB3 0.02 -0.08 0.09 -0.04 1.99 1.98 2r1vA1 GLU 84 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 2r1vA1 GLU 84 HG3 0.00 0.15 -0.02 -0.04 2.34 2.44 2r1vA1 SER 85 H 0.12 0.33 -0.33 -0.55 8.46 8.03 2r1vA1 SER 85 HA 0.04 0.04 0.63 -0.75 4.49 4.45 2r1vA1 SER 85 HB2 0.03 0.09 0.12 -0.04 3.95 4.15 2r1vA1 SER 85 HB3 0.06 0.22 0.23 -0.04 3.93 4.40 2r1vA1 ALA 86 H 0.02 0.19 0.24 -0.55 8.40 8.30 2r1vA1 ALA 86 HA -0.01 0.19 0.48 -0.75 4.34 4.24 2r1vA1 ALA 86 HB3 -0.00 0.03 0.11 -0.04 1.41 1.50 2r1vA1 ALA 87 H -0.02 0.06 -0.08 -0.55 8.40 7.82 2r1vA1 ALA 87 HA -0.04 0.13 0.43 -0.75 4.34 4.11 2r1vA1 ALA 87 HB3 -0.02 0.02 0.03 -0.04 1.41 1.39 2r1vA1 VAL 88 H -0.06 0.07 -0.31 -0.55 8.24 7.40 2r1vA1 VAL 88 HA -0.07 0.02 0.37 -0.75 4.13 3.69 2r1vA1 VAL 88 HB -0.03 0.31 0.12 -0.04 2.12 2.48 2r1vA1 VAL 88 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 2r1vA1 VAL 88 HG23 0.01 -0.05 0.03 -0.04 0.95 0.90 2r1vA1 LYS 89 H -0.40 0.38 -0.26 -0.55 8.42 7.59 2r1vA1 LYS 89 HA -0.81 0.06 0.35 -0.75 4.32 3.16 2r1vA1 LYS 89 HB2 -0.46 0.11 0.10 -0.04 1.87 1.58 2r1vA1 LYS 89 HB3 -0.17 0.07 0.15 -0.04 1.79 1.79 2r1vA1 LYS 89 HG2 -0.08 -0.04 -0.14 -0.04 1.46 1.16 2r1vA1 LYS 89 HG3 0.01 0.05 0.07 -0.04 1.46 1.55 2r1vA1 LYS 89 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.58 2r1vA1 LYS 89 HD3 0.03 0.01 -0.01 -0.04 1.68 1.68 2r1vA1 LYS 89 HE2 0.13 -0.01 -0.03 -0.04 2.99 3.03 2r1vA1 LYS 89 HE3 0.08 -0.06 -0.01 -0.04 2.99 2.96 2r1vA1 GLU 90 H -0.12 0.43 -0.22 -0.55 8.60 8.14 2r1vA1 GLU 90 HA -0.06 0.04 0.42 -0.75 4.29 3.93 2r1vA1 GLU 90 HB2 -0.04 0.02 0.12 -0.04 2.09 2.15 2r1vA1 GLU 90 HB3 -0.04 0.07 0.14 -0.04 1.99 2.12 2r1vA1 GLU 90 HG2 -0.02 0.01 -0.18 -0.04 2.34 2.11 2r1vA1 GLU 90 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29 2r1vA1 ILE 91 H -0.07 0.51 -0.11 -0.55 8.25 8.03 2r1vA1 ILE 91 HA -0.01 0.03 0.40 -0.75 4.18 3.85 2r1vA1 ILE 91 HB -0.04 0.06 0.14 -0.04 1.89 2.00 2r1vA1 ILE 91 HG12 0.01 -0.00 0.02 -0.04 1.49 1.47 2r1vA1 ILE 91 HG13 -0.02 0.15 0.08 -0.04 1.21 1.37 2r1vA1 ILE 91 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 2r1vA1 ILE 91 HD13 -0.03 -0.04 -0.12 -0.04 0.88 0.65 2r1vA1 LEU 92 H -0.07 0.67 -0.14 -0.55 8.37 8.28 2r1vA1 LEU 92 HA 0.00 0.01 0.44 -0.75 4.35 4.05 2r1vA1 LEU 92 HB2 -0.04 0.15 0.08 -0.04 1.64 1.80 2r1vA1 LEU 92 HB3 0.03 -0.05 -0.03 -0.04 1.64 1.54 2r1vA1 LEU 92 HG -0.03 0.11 -0.00 -0.04 1.64 1.68 2r1vA1 LEU 92 HD13 0.13 -0.02 -0.18 -0.04 0.93 0.82 2r1vA1 LEU 92 HD23 0.03 -0.03 -0.09 -0.04 0.89 0.76 2r1vA1 LYS 93 H -0.05 0.59 -0.09 -0.55 8.42 8.32 2r1vA1 LYS 93 HA -0.02 0.03 0.46 -0.75 4.32 4.04 2r1vA1 LYS 93 HB2 -0.04 0.05 0.19 -0.04 1.87 2.04 2r1vA1 LYS 93 HB3 -0.03 -0.07 0.04 -0.04 1.79 1.69 2r1vA1 LYS 93 HG2 -0.04 0.01 0.06 -0.04 1.46 1.45 2r1vA1 LYS 93 HG3 -0.05 0.23 0.12 -0.04 1.46 1.72 2r1vA1 LYS 93 HD2 -0.04 -0.07 -0.05 -0.04 1.69 1.49 2r1vA1 LYS 93 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.55 2r1vA1 LYS 93 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 2r1vA1 LYS 93 HE3 -0.02 -0.09 -0.02 -0.04 2.99 2.82 2r1vA1 GLU 94 H -0.02 0.60 -0.14 -0.55 8.60 8.50 2r1vA1 GLU 94 HA -0.00 0.01 0.43 -0.75 4.29 3.97 2r1vA1 GLU 94 HB2 -0.00 0.03 0.12 -0.04 2.09 2.20 2r1vA1 GLU 94 HB3 0.01 0.10 0.14 -0.04 1.99 2.20 2r1vA1 GLU 94 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.27 2r1vA1 GLU 94 HG3 0.01 -0.01 -0.14 -0.04 2.34 2.16 2r1vA1 GLN 95 H 0.01 0.52 -0.14 -0.55 8.47 8.31 2r1vA1 GLN 95 HA 0.02 0.01 0.39 -0.75 4.36 4.03 2r1vA1 GLN 95 HB2 0.03 -0.00 0.10 -0.04 2.15 2.23 2r1vA1 GLN 95 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 2r1vA1 GLN 95 HG2 0.03 -0.01 -0.21 -0.04 2.40 2.17 2r1vA1 GLN 95 HG3 0.03 0.10 -0.32 -0.04 2.39 2.15 2r1vA1 GLN 95 HE21 0.06 0.25 -0.32 -0.04 6.97 6.92 2r1vA1 GLN 95 HE22 0.04 0.44 -0.24 -0.04 7.69 7.89 2r1vA1 GLU 96 H 0.01 0.60 -0.15 -0.55 8.60 8.51 2r1vA1 GLU 96 HA 0.02 0.06 0.47 -0.75 4.29 4.09 2r1vA1 GLU 96 HB2 0.02 -0.01 0.14 -0.04 2.09 2.19 2r1vA1 GLU 96 HB3 -0.00 0.12 0.21 -0.04 1.99 2.28 2r1vA1 GLU 96 HG2 0.00 0.03 -0.14 -0.04 2.34 2.19 2r1vA1 GLU 96 HG3 0.02 -0.04 0.08 -0.04 2.34 2.35 2r1vA1 ASN 97 H -0.00 0.57 -0.13 -0.55 8.53 8.43 2r1vA1 ASN 97 HA -0.00 -0.01 0.45 -0.75 4.76 4.45 2r1vA1 ASN 97 HB2 -0.00 0.11 0.22 -0.04 2.88 3.16 2r1vA1 ASN 97 HB3 -0.00 -0.07 0.02 -0.04 2.79 2.69 2r1vA1 ASN 97 HD21 -0.02 -0.07 -0.02 -0.04 7.03 6.89 2r1vA1 ASN 97 HD22 -0.01 -0.05 -0.03 -0.04 7.74 7.62 2r1vA1 ARG 98 H 0.01 0.55 -0.14 -0.55 8.46 8.33 2r1vA1 ARG 98 HA 0.00 0.02 0.49 -0.75 4.34 4.10 2r1vA1 ARG 98 HB2 0.01 0.07 0.10 -0.04 1.90 2.04 2r1vA1 ARG 98 HB3 0.01 -0.03 0.08 -0.04 1.80 1.81 2r1vA1 ARG 98 HG2 -0.00 -0.05 0.03 -0.04 1.67 1.61 2r1vA1 ARG 98 HG3 0.00 0.04 0.03 -0.04 1.67 1.71 2r1vA1 ARG 98 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.11 2r1vA1 ARG 98 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 2r1vA1 LYS 99 H 0.01 0.29 -0.81 -0.55 8.42 7.36 2r1vA1 LYS 99 HA 0.01 0.04 0.32 -0.75 4.32 3.94 2r1vA1 LYS 99 HB2 0.01 0.18 0.17 -0.04 1.87 2.19 2r1vA1 LYS 99 HB3 0.01 -0.12 0.20 -0.04 1.79 1.83 2r1vA1 LYS 99 HG2 0.01 -0.00 0.02 -0.04 1.46 1.44 2r1vA1 LYS 99 HG3 0.01 0.12 -0.28 -0.04 1.46 1.27 2r1vA1 LYS 99 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.61 2r1vA1 LYS 99 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 2r1vA1 LYS 99 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 2r1vA1 LYS 99 HE3 0.01 -0.07 0.02 -0.04 2.99 2.91 2r1vA1 GLY 100 H 0.02 0.71 0.07 -0.55 8.43 8.68 2r1vA1 GLY 100 HA2 0.02 0.13 0.81 -0.51 4.01 4.46 2r1vA1 GLY 100 HA3 0.02 -0.00 0.24 -0.51 4.01 3.76 2r1vA1 LEU 101 H 0.02 0.28 0.20 -0.55 8.37 8.32 2r1vA1 LEU 101 HA 0.02 0.14 0.55 -0.75 4.35 4.30 2r1vA1 LEU 101 HB2 0.00 0.02 0.15 -0.04 1.64 1.77 2r1vA1 LEU 101 HB3 0.00 0.12 0.26 -0.04 1.64 1.98 2r1vA1 LEU 101 HG -0.01 -0.09 -0.32 -0.04 1.64 1.19 2r1vA1 LEU 101 HD13 0.00 0.03 -0.09 -0.04 0.93 0.83 2r1vA1 LEU 101 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.70 2r1vA1 ILE 102 H 0.03 0.65 0.37 -0.55 8.25 8.75 2r1vA1 ILE 102 HA 0.03 0.11 0.97 -0.75 4.18 4.54 2r1vA1 ILE 102 HB 0.05 0.02 0.20 -0.04 1.89 2.11 2r1vA1 ILE 102 HG12 0.03 -0.04 -0.03 -0.04 1.49 1.40 2r1vA1 ILE 102 HG13 0.03 0.20 -0.40 -0.04 1.21 1.00 2r1vA1 ILE 102 HG23 0.05 -0.03 -0.13 -0.04 0.93 0.78 2r1vA1 ILE 102 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.82 2r1vA1 ALA 103 H 0.05 0.71 0.33 -0.55 8.40 8.94 2r1vA1 ALA 103 HA 0.14 0.40 1.13 -0.75 4.34 5.25 2r1vA1 ALA 103 HB3 -0.03 -0.03 -0.06 -0.04 1.41 1.25 2r1vA1 ALA 104 H 0.20 0.73 0.38 -0.55 8.40 9.16 2r1vA1 ALA 104 HA 0.08 0.24 0.99 -0.75 4.34 4.91 2r1vA1 ALA 104 HB3 0.01 -0.02 -0.23 -0.04 1.41 1.13 2r1vA1 ILE 105 H -0.18 0.54 0.22 -0.55 8.25 8.27 2r1vA1 ILE 105 HA -0.37 0.23 1.07 -0.75 4.18 4.36 2r1vA1 ILE 105 HB -1.94 0.11 -0.20 -0.04 1.89 -0.17 2r1vA1 ILE 105 HG12 -0.27 -0.15 -0.37 -0.04 1.49 0.66 2r1vA1 ILE 105 HG13 -0.39 -0.07 -0.31 -0.04 1.21 0.40 2r1vA1 ILE 105 HG23 -0.31 0.01 0.01 -0.04 0.93 0.60 2r1vA1 ILE 105 HD13 -0.38 0.05 -0.17 -0.04 0.88 0.34 2r1vA1 ALA 106 H -0.15 0.64 -0.01 -0.55 8.40 8.33 2r1vA1 ALA 106 HA 0.02 0.25 0.34 -0.75 4.34 4.20 2r1vA1 ALA 106 HB3 -0.04 -0.02 0.09 -0.04 1.41 1.40 2r1vA1 ALA 107 H -0.04 -0.07 0.35 -0.55 8.40 8.08 2r1vA1 ALA 107 HA -0.00 0.17 0.71 -0.75 4.34 4.46 2r1vA1 ALA 107 HB3 -0.04 0.00 -0.00 -0.04 1.41 1.33 2r1vA1 GLY 108 H -0.06 0.29 -0.09 -0.55 8.43 8.03 2r1vA1 GLY 108 HA2 -0.02 0.08 0.28 -0.51 4.01 3.83 2r1vA1 GLY 108 HA3 -0.04 0.16 0.10 -0.51 4.01 3.72 2r1vA1 PRO 109 HA -0.03 0.08 0.35 -0.51 4.44 4.33 2r1vA1 PRO 109 HB2 -0.07 0.02 -0.12 -0.04 2.28 2.07 2r1vA1 PRO 109 HB3 -0.11 0.08 -0.00 -0.04 2.02 1.95 2r1vA1 PRO 109 HG2 -0.07 0.23 0.04 -0.04 2.03 2.19 2r1vA1 PRO 109 HG3 -0.06 0.11 -0.16 -0.04 2.03 1.87 2r1vA1 PRO 109 HD2 -0.04 0.25 -0.61 -0.04 3.68 3.24 2r1vA1 PRO 109 HD3 -0.08 -0.09 -0.70 -0.04 3.65 2.73 2r1vA1 THR 110 H -0.02 0.47 -0.43 -0.55 8.28 7.76 2r1vA1 THR 110 HA -0.00 0.08 0.35 -0.75 4.39 4.06 2r1vA1 THR 110 HB 0.00 0.01 0.01 -0.04 4.32 4.30 2r1vA1 THR 110 HG23 0.00 -0.03 0.01 -0.04 1.22 1.17 2r1vA1 ALA 111 H -0.00 0.50 -0.38 -0.55 8.40 7.97 2r1vA1 ALA 111 HA -0.08 0.06 0.45 -0.75 4.34 4.02 2r1vA1 ALA 111 HB3 0.05 0.03 -0.03 -0.04 1.41 1.42 2r1vA1 LEU 112 H 0.03 0.33 -0.28 -0.55 8.37 7.89 2r1vA1 LEU 112 HA 0.13 0.05 0.35 -0.75 4.35 4.13 2r1vA1 LEU 112 HB2 0.00 0.16 0.08 -0.04 1.64 1.84 2r1vA1 LEU 112 HB3 0.16 0.12 -0.04 -0.04 1.64 1.85 2r1vA1 LEU 112 HG 0.02 -0.09 0.01 -0.04 1.64 1.54 2r1vA1 LEU 112 HD13 -0.00 0.00 -0.09 -0.04 0.93 0.80 2r1vA1 LEU 112 HD23 0.08 -0.01 -0.13 -0.04 0.89 0.79 2r1vA1 LEU 113 H 0.11 0.21 -0.25 -0.55 8.37 7.89 2r1vA1 LEU 113 HA 0.62 0.06 0.37 -0.75 4.35 4.64 2r1vA1 LEU 113 HB2 0.35 0.01 0.08 -0.04 1.64 2.04 2r1vA1 LEU 113 HB3 0.13 0.08 0.14 -0.04 1.64 1.95 2r1vA1 LEU 113 HG 0.16 -0.02 -0.27 -0.04 1.64 1.47 2r1vA1 LEU 113 HD13 0.27 0.00 0.02 -0.04 0.93 1.19 2r1vA1 LEU 113 HD23 0.13 0.00 0.05 -0.04 0.89 1.02 2r1vA1 ALA 114 H -0.01 0.39 -0.18 -0.55 8.40 8.05 2r1vA1 ALA 114 HA -0.04 -0.00 0.37 -0.75 4.34 3.91 2r1vA1 ALA 114 HB3 -0.29 0.04 0.14 -0.04 1.41 1.25 2r1vA1 HIS 115 H -0.07 0.34 -0.45 -0.55 8.41 7.68 2r1vA1 HIS 115 HA -0.01 0.15 0.78 -0.75 4.63 4.79 2r1vA1 HIS 115 HB2 0.01 0.02 0.03 -0.04 3.26 3.27 2r1vA1 HIS 115 HB3 -0.01 -0.05 0.15 -0.04 3.20 3.24 2r1vA1 HIS 115 HD2 0.02 -0.06 -0.17 -0.04 6.97 6.72 2r1vA1 HIS 115 HE1 0.01 0.02 -0.22 -0.04 7.75 7.52 2r1vA1 GLU 116 H 0.03 0.46 -0.45 -0.55 8.60 8.09 2r1vA1 GLU 116 HA -0.61 0.03 0.31 -0.75 4.29 3.25 2r1vA1 GLU 116 HB2 -0.28 0.07 0.03 -0.04 2.09 1.87 2r1vA1 GLU 116 HB3 -0.84 -0.09 0.15 -0.04 1.99 1.17 2r1vA1 GLU 116 HG2 -0.08 0.09 0.01 -0.04 2.34 2.31 2r1vA1 GLU 116 HG3 -0.08 0.03 -0.25 -0.04 2.34 2.00 2r1vA1 ILE 117 H 0.08 0.69 -0.06 -0.55 8.25 8.42 2r1vA1 ILE 117 HA -0.05 0.15 0.80 -0.75 4.18 4.33 2r1vA1 ILE 117 HB 0.13 -0.11 0.04 -0.04 1.89 1.91 2r1vA1 ILE 117 HG12 0.10 0.04 -0.31 -0.04 1.49 1.28 2r1vA1 ILE 117 HG13 0.09 -0.09 -0.11 -0.04 1.21 1.06 2r1vA1 ILE 117 HG23 0.07 -0.01 -0.16 -0.04 0.93 0.79 2r1vA1 ILE 117 HD13 0.00 0.04 -0.22 -0.04 0.88 0.66 2r1vA1 GLY 118 H 0.03 0.18 0.13 -0.55 8.43 8.22 2r1vA1 GLY 118 HA2 0.11 0.06 0.30 -0.51 4.01 3.96 2r1vA1 GLY 118 HA3 0.20 0.00 0.30 -0.51 4.01 4.00 2r1vA1 PHE 119 H 0.08 0.08 -0.34 -0.55 8.34 7.60 2r1vA1 PHE 119 HA -0.50 0.09 0.33 -0.75 4.62 3.79 2r1vA1 PHE 119 HB2 -0.09 -0.05 0.03 -0.04 3.15 3.00 2r1vA1 PHE 119 HB3 -0.12 0.04 0.01 -0.04 3.06 2.95 2r1vA1 PHE 119 HD2 -0.28 0.01 -0.16 -0.04 7.28 6.81 2r1vA1 PHE 119 HE2 -0.32 -0.01 -0.02 -0.04 7.38 6.98 2r1vA1 PHE 119 HZ -0.30 0.08 0.05 -0.04 7.32 7.11 2r1vA1 GLY 120 H -0.16 0.80 0.41 -0.55 8.43 8.94 2r1vA1 GLY 120 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 2r1vA1 GLY 120 HA3 0.06 0.09 0.67 -0.51 4.01 4.32 2r1vA1 SER 121 H 0.21 0.46 -0.15 -0.55 8.46 8.44 2r1vA1 SER 121 HA 0.11 0.02 0.46 -0.75 4.49 4.32 2r1vA1 SER 121 HB2 0.30 -0.03 -0.02 -0.04 3.95 4.16 2r1vA1 SER 121 HB3 0.13 0.01 0.02 -0.04 3.93 4.04 2r1vA1 LYS 122 H 0.07 0.11 0.18 -0.55 8.42 8.22 2r1vA1 LYS 122 HA 0.06 0.22 0.72 -0.75 4.32 4.56 2r1vA1 LYS 122 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 2r1vA1 LYS 122 HB3 0.02 -0.06 0.10 -0.04 1.79 1.80 2r1vA1 LYS 122 HG2 -0.03 -0.08 -0.25 -0.04 1.46 1.06 2r1vA1 LYS 122 HG3 -0.00 0.13 -0.15 -0.04 1.46 1.40 2r1vA1 LYS 122 HD2 0.01 0.02 -0.04 -0.04 1.69 1.65 2r1vA1 LYS 122 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 2r1vA1 LYS 122 HE2 -0.02 -0.11 -0.07 -0.04 2.99 2.75 2r1vA1 LYS 122 HE3 -0.00 0.11 -0.10 -0.04 2.99 2.95 2r1vA1 VAL 123 H -0.02 0.68 0.28 -0.55 8.24 8.64 2r1vA1 VAL 123 HA -0.07 0.15 0.79 -0.75 4.13 4.25 2r1vA1 VAL 123 HB -0.14 -0.00 -0.00 -0.04 2.12 1.93 2r1vA1 VAL 123 HG13 -0.06 0.04 -0.47 -0.04 0.97 0.44 2r1vA1 VAL 123 HG23 -0.15 -0.01 -0.32 -0.04 0.95 0.43 2r1vA1 THR 124 H -0.14 0.21 0.11 -0.55 8.28 7.91 2r1vA1 THR 124 HA -0.77 0.17 0.79 -0.75 4.39 3.83 2r1vA1 THR 124 HB -0.24 -0.07 -0.24 -0.04 4.32 3.73 2r1vA1 THR 124 HG23 -0.09 0.01 -0.49 -0.04 1.22 0.60 2r1vA1 THR 125 H -0.06 0.34 0.11 -0.55 8.28 8.11 2r1vA1 THR 125 HA -0.02 0.21 0.61 -0.75 4.39 4.44 2r1vA1 THR 125 HB 0.07 0.02 0.16 -0.04 4.32 4.53 2r1vA1 THR 125 HG23 0.07 -0.00 -0.39 -0.04 1.22 0.86 2r1vA1 HIS 126 H 0.12 0.31 0.17 -0.55 8.41 8.46 2r1vA1 HIS 126 HA 0.00 0.26 0.71 -0.75 4.63 4.84 2r1vA1 HIS 126 HB2 -0.03 -0.07 0.22 -0.04 3.26 3.35 2r1vA1 HIS 126 HB3 -0.01 -0.12 0.03 -0.04 3.20 3.06 2r1vA1 HIS 126 HD2 -0.02 -0.00 0.27 -0.04 6.97 7.17 2r1vA1 HIS 126 HE1 -0.00 0.07 0.07 -0.04 7.75 7.85 2r1vA1 PRO 127 HA 0.02 0.14 0.41 -0.51 4.44 4.50 2r1vA1 PRO 127 HB2 -0.07 -0.02 0.10 -0.04 2.28 2.25 2r1vA1 PRO 127 HB3 -0.04 0.09 0.10 -0.04 2.02 2.13 2r1vA1 PRO 127 HG2 -0.20 0.05 0.11 -0.04 2.03 1.95 2r1vA1 PRO 127 HG3 -0.10 0.13 0.12 -0.04 2.03 2.14 2r1vA1 PRO 127 HD2 -1.41 0.02 0.26 -0.04 3.68 2.51 2r1vA1 PRO 127 HD3 -0.40 0.20 0.31 -0.04 3.65 3.72 2r1vA1 LEU 128 H 0.56 0.09 -0.20 -0.55 8.37 8.27 2r1vA1 LEU 128 HA 0.06 0.16 0.46 -0.75 4.35 4.27 2r1vA1 LEU 128 HB2 0.10 -0.07 0.03 -0.04 1.64 1.66 2r1vA1 LEU 128 HB3 0.03 0.05 0.12 -0.04 1.64 1.80 2r1vA1 LEU 128 HG 0.25 -0.05 0.05 -0.04 1.64 1.85 2r1vA1 LEU 128 HD13 0.00 0.00 0.04 -0.04 0.93 0.94 2r1vA1 LEU 128 HD23 0.05 0.03 0.01 -0.04 0.89 0.93 2r1vA1 ALA 129 H 0.13 0.48 -0.51 -0.55 8.40 7.95 2r1vA1 ALA 129 HA 0.02 0.17 0.84 -0.75 4.34 4.62 2r1vA1 ALA 129 HB3 0.05 0.00 0.06 -0.04 1.41 1.48 2r1vA1 LYS 130 H -0.01 0.38 -0.23 -0.55 8.42 8.01 2r1vA1 LYS 130 HA -0.07 0.07 0.29 -0.75 4.32 3.86 2r1vA1 LYS 130 HB2 -0.36 0.02 0.06 -0.04 1.87 1.55 2r1vA1 LYS 130 HB3 -0.21 0.07 0.12 -0.04 1.79 1.73 2r1vA1 LYS 130 HG2 -0.40 0.00 -0.38 -0.04 1.46 0.64 2r1vA1 LYS 130 HG3 -1.30 -0.01 -0.08 -0.04 1.46 0.03 2r1vA1 LYS 130 HD2 -0.85 0.00 -0.05 -0.04 1.69 0.75 2r1vA1 LYS 130 HD3 -0.33 0.01 -0.04 -0.04 1.68 1.27 2r1vA1 LYS 130 HE2 -0.29 0.01 -0.09 -0.04 2.99 2.58 2r1vA1 LYS 130 HE3 -0.66 -0.01 -0.08 -0.04 2.99 2.20 2r1vA1 ASP 131 H -0.08 0.16 -0.17 -0.55 8.40 7.76 2r1vA1 ASP 131 HA -0.08 0.09 0.30 -0.75 4.63 4.18 2r1vA1 ASP 131 HB2 -0.03 -0.01 0.02 -0.04 2.71 2.64 2r1vA1 ASP 131 HB3 -0.03 0.05 -0.05 -0.04 2.70 2.62 2r1vA1 LYS 132 H -0.02 0.07 -0.34 -0.55 8.42 7.58 2r1vA1 LYS 132 HA 0.00 0.07 0.38 -0.75 4.32 4.01 2r1vA1 LYS 132 HB2 -0.00 -0.06 0.09 -0.04 1.87 1.86 2r1vA1 LYS 132 HB3 0.01 0.06 0.09 -0.04 1.79 1.91 2r1vA1 LYS 132 HG2 0.02 0.07 -0.13 -0.04 1.46 1.38 2r1vA1 LYS 132 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 2r1vA1 LYS 132 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.60 2r1vA1 LYS 132 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 2r1vA1 LYS 132 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.85 2r1vA1 LYS 132 HE3 -0.00 0.08 -0.05 -0.04 2.99 2.98 2r1vA1 MET 133 H 0.01 0.45 -0.16 -0.55 8.47 8.22 2r1vA1 MET 133 HA 0.06 0.03 0.34 -0.75 4.52 4.20 2r1vA1 MET 133 HB2 0.03 -0.05 -0.02 -0.04 2.15 2.07 2r1vA1 MET 133 HB3 0.08 0.07 -0.01 -0.04 2.03 2.13 2r1vA1 MET 133 HG2 0.00 -0.03 -0.28 -0.04 2.63 2.28 2r1vA1 MET 133 HG3 -0.00 0.02 -0.30 -0.04 2.56 2.23 2r1vA1 MET 133 HE3 -0.75 0.02 -0.17 -0.04 2.10 1.16 2r1vA1 MET 134 H 0.00 0.48 -0.27 -0.55 8.47 8.13 2r1vA1 MET 134 HA 0.09 0.08 0.54 -0.75 4.52 4.47 2r1vA1 MET 134 HB2 -0.06 0.05 0.01 -0.04 2.15 2.12 2r1vA1 MET 134 HB3 -0.03 -0.08 0.11 -0.04 2.03 1.99 2r1vA1 MET 134 HG2 -0.03 0.06 -0.10 -0.04 2.63 2.51 2r1vA1 MET 134 HG3 -0.12 -0.08 -0.08 -0.04 2.56 2.24 2r1vA1 MET 134 HE3 0.04 -0.02 0.04 -0.04 2.10 2.12 2r1vA1 ASN 135 H 0.03 0.38 -0.48 -0.55 8.53 7.91 2r1vA1 ASN 135 HA -0.02 -0.06 0.44 -0.75 4.76 4.36 2r1vA1 ASN 135 HB2 0.01 0.06 0.16 -0.04 2.88 3.07 2r1vA1 ASN 135 HB3 0.05 0.09 0.17 -0.04 2.79 3.05 2r1vA1 ASN 135 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 2r1vA1 ASN 135 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 2r1vA1 GLY 136 H -0.08 0.12 0.26 -0.55 8.43 8.19 2r1vA1 GLY 136 HA2 -0.16 -0.02 0.35 -0.51 4.01 3.67 2r1vA1 GLY 136 HA3 -0.24 0.19 0.70 -0.51 4.01 4.15 2r1vA1 GLY 137 H -0.15 0.60 -0.21 -0.55 8.43 8.12 2r1vA1 GLY 137 HA2 -0.11 0.05 0.34 -0.51 4.01 3.77 2r1vA1 GLY 137 HA3 -0.18 0.01 0.41 -0.51 4.01 3.74 2r1vA1 HIS 138 H -0.34 0.16 -0.27 -0.55 8.41 7.41 2r1vA1 HIS 138 HA -0.45 0.14 0.46 -0.75 4.63 4.03 2r1vA1 HIS 138 HB2 -1.12 0.06 -0.03 -0.04 3.26 2.13 2r1vA1 HIS 138 HB3 -2.34 -0.07 0.07 -0.04 3.20 0.81 2r1vA1 HIS 138 HD2 -0.26 0.18 0.01 -0.04 6.97 6.86 2r1vA1 HIS 138 HE1 -0.03 -0.04 -0.02 -0.04 7.75 7.61 2r1vA1 TYR 139 H -0.03 0.11 -0.29 -0.55 8.29 7.53 2r1vA1 TYR 139 HA 0.01 0.14 0.71 -0.75 4.56 4.67 2r1vA1 TYR 139 HB2 0.04 -0.08 -0.23 -0.04 3.06 2.75 2r1vA1 TYR 139 HB3 0.05 0.11 -0.05 -0.04 2.98 3.05 2r1vA1 TYR 139 HD2 0.04 0.11 -0.10 -0.04 7.15 7.16 2r1vA1 TYR 139 HE2 0.16 0.08 -0.19 -0.04 6.85 6.86 2r1vA1 THR 140 H 0.17 0.63 0.14 -0.55 8.28 8.67 2r1vA1 THR 140 HA 0.09 0.11 0.83 -0.75 4.39 4.66 2r1vA1 THR 140 HB 0.06 -0.00 0.03 -0.04 4.32 4.37 2r1vA1 THR 140 HG23 0.04 -0.00 -0.09 -0.04 1.22 1.13 2r1vA1 TYR 141 H 0.18 0.12 0.09 -0.55 8.29 8.13 2r1vA1 TYR 141 HA 0.02 0.29 0.67 -0.75 4.56 4.78 2r1vA1 TYR 141 HB2 0.01 0.00 0.01 -0.04 3.06 3.04 2r1vA1 TYR 141 HB3 0.00 -0.04 -0.02 -0.04 2.98 2.89 2r1vA1 TYR 141 HD2 -0.01 -0.01 -0.23 -0.04 7.15 6.86 2r1vA1 TYR 141 HE2 -0.03 -0.04 -0.17 -0.04 6.85 6.58 2r1vA1 SER 142 H -0.84 0.50 0.37 -0.55 8.46 7.94 2r1vA1 SER 142 HA -0.06 0.12 0.80 -0.75 4.49 4.60 2r1vA1 SER 142 HB2 -0.08 0.09 -0.16 -0.04 3.95 3.76 2r1vA1 SER 142 HB3 -0.19 0.10 -0.21 -0.04 3.93 3.58 2r1vA1 GLU 143 H -0.04 0.17 0.10 -0.55 8.60 8.28 2r1vA1 GLU 143 HA -0.05 0.20 0.79 -0.75 4.29 4.48 2r1vA1 GLU 143 HB2 0.01 0.01 0.04 -0.04 2.09 2.11 2r1vA1 GLU 143 HB3 0.01 -0.01 0.12 -0.04 1.99 2.08 2r1vA1 GLU 143 HG2 0.14 0.02 -0.07 -0.04 2.34 2.39 2r1vA1 GLU 143 HG3 0.10 -0.00 -0.11 -0.04 2.34 2.28 2r1vA1 ASN 144 H -0.07 0.02 -0.25 -0.55 8.53 7.68 2r1vA1 ASN 144 HA -0.02 0.03 0.39 -0.75 4.76 4.41 2r1vA1 ASN 144 HB2 -0.05 -0.00 -0.14 -0.04 2.88 2.65 2r1vA1 ASN 144 HB3 -0.02 0.12 -0.03 -0.04 2.79 2.82 2r1vA1 ASN 144 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 2r1vA1 ASN 144 HD22 -0.02 0.04 -0.00 -0.04 7.74 7.72 2r1vA1 ARG 145 H -0.01 0.13 0.16 -0.55 8.46 8.19 2r1vA1 ARG 145 HA -0.02 0.03 0.39 -0.75 4.34 3.98 2r1vA1 ARG 145 HB2 0.01 0.03 0.11 -0.04 1.90 2.02 2r1vA1 ARG 145 HB3 0.02 -0.08 0.08 -0.04 1.80 1.78 2r1vA1 ARG 145 HG2 -0.00 -0.02 0.06 -0.04 1.67 1.66 2r1vA1 ARG 145 HG3 -0.00 0.03 0.12 -0.04 1.67 1.78 2r1vA1 ARG 145 HD2 0.01 0.03 0.03 -0.04 3.22 3.25 2r1vA1 ARG 145 HD3 0.01 0.03 0.05 -0.04 3.22 3.27 2r1vA1 VAL 146 H 0.01 0.17 -0.21 -0.55 8.24 7.66 2r1vA1 VAL 146 HA 0.05 0.23 0.84 -0.75 4.13 4.49 2r1vA1 VAL 146 HB 0.04 -0.04 -0.03 -0.04 2.12 2.05 2r1vA1 VAL 146 HG13 0.08 0.03 -0.22 -0.04 0.97 0.83 2r1vA1 VAL 146 HG23 0.10 -0.03 -0.33 -0.04 0.95 0.65 2r1vA1 GLU 147 H 0.02 0.79 0.23 -0.55 8.60 9.10 2r1vA1 GLU 147 HA -0.01 0.13 0.89 -0.75 4.29 4.55 2r1vA1 GLU 147 HB2 -0.07 -0.04 -0.28 -0.04 2.09 1.66 2r1vA1 GLU 147 HB3 -0.04 -0.08 0.00 -0.04 1.99 1.83 2r1vA1 GLU 147 HG2 -0.06 -0.04 -0.50 -0.04 2.34 1.70 2r1vA1 GLU 147 HG3 -0.01 0.15 -0.33 -0.04 2.34 2.11 2r1vA1 LYS 148 H 0.01 0.20 0.08 -0.55 8.42 8.16 2r1vA1 LYS 148 HA 0.03 0.31 1.06 -0.75 4.32 4.97 2r1vA1 LYS 148 HB2 0.02 -0.05 -0.15 -0.04 1.87 1.64 2r1vA1 LYS 148 HB3 0.01 -0.05 0.11 -0.04 1.79 1.82 2r1vA1 LYS 148 HG2 0.01 0.02 -0.24 -0.04 1.46 1.21 2r1vA1 LYS 148 HG3 0.01 0.05 -0.15 -0.04 1.46 1.34 2r1vA1 LYS 148 HD2 -0.00 -0.05 -0.09 -0.04 1.69 1.51 2r1vA1 LYS 148 HD3 0.00 -0.06 -0.05 -0.04 1.68 1.53 2r1vA1 LYS 148 HE2 -0.00 0.01 -0.08 -0.04 2.99 2.87 2r1vA1 LYS 148 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2r1vA1 ASP 149 H 0.03 0.75 0.15 -0.55 8.40 8.78 2r1vA1 ASP 149 HA 0.02 0.11 0.94 -0.75 4.63 4.94 2r1vA1 ASP 149 HB2 0.03 0.07 0.10 -0.04 2.71 2.87 2r1vA1 ASP 149 HB3 0.05 0.04 0.28 -0.04 2.70 3.04 2r1vA1 GLY 150 H 0.02 0.16 0.01 -0.55 8.43 8.08 2r1vA1 GLY 150 HA2 0.02 0.05 0.33 -0.51 4.01 3.90 2r1vA1 GLY 150 HA3 0.03 0.04 0.47 -0.51 4.01 4.04 2r1vA1 LEU 151 H 0.03 0.16 0.20 -0.55 8.37 8.22 2r1vA1 LEU 151 HA 0.02 0.15 0.65 -0.75 4.35 4.42 2r1vA1 LEU 151 HB2 0.03 -0.00 0.05 -0.04 1.64 1.67 2r1vA1 LEU 151 HB3 0.02 0.13 -0.03 -0.04 1.64 1.73 2r1vA1 LEU 151 HG 0.02 -0.14 -0.14 -0.04 1.64 1.33 2r1vA1 LEU 151 HD13 0.02 0.00 -0.18 -0.04 0.93 0.73 2r1vA1 LEU 151 HD23 0.01 0.00 -0.20 -0.04 0.89 0.66 2r1vA1 ILE 152 H 0.04 0.41 -0.39 -0.55 8.25 7.76 2r1vA1 ILE 152 HA 0.05 0.23 0.99 -0.75 4.18 4.70 2r1vA1 ILE 152 HB 0.07 0.05 0.20 -0.04 1.89 2.17 2r1vA1 ILE 152 HG12 0.07 -0.08 -0.13 -0.04 1.49 1.30 2r1vA1 ILE 152 HG13 0.12 0.03 0.00 -0.04 1.21 1.32 2r1vA1 ILE 152 HG23 0.06 -0.02 -0.17 -0.04 0.93 0.76 2r1vA1 ILE 152 HD13 0.08 0.03 -0.08 -0.04 0.88 0.87 2r1vA1 LEU 153 H 0.06 0.76 0.35 -0.55 8.37 8.99 2r1vA1 LEU 153 HA 0.05 0.26 1.14 -0.75 4.35 5.04 2r1vA1 LEU 153 HB2 0.02 0.03 -0.12 -0.04 1.64 1.53 2r1vA1 LEU 153 HB3 0.05 -0.07 0.12 -0.04 1.64 1.70 2r1vA1 LEU 153 HG 0.04 0.02 -0.09 -0.04 1.64 1.57 2r1vA1 LEU 153 HD13 -0.07 -0.02 -0.23 -0.04 0.93 0.57 2r1vA1 LEU 153 HD23 0.12 -0.01 -0.31 -0.04 0.89 0.65 2r1vA1 THR 154 H 0.06 0.78 0.43 -0.55 8.28 8.99 2r1vA1 THR 154 HA 0.09 0.38 1.21 -0.75 4.39 5.33 2r1vA1 THR 154 HB -0.06 0.16 0.19 -0.04 4.32 4.57 2r1vA1 THR 154 HG23 -0.03 -0.00 -0.16 -0.04 1.22 0.99 2r1vA1 SER 155 H -0.15 0.40 0.40 -0.55 8.46 8.56 2r1vA1 SER 155 HA -0.03 0.30 0.71 -0.75 4.49 4.71 2r1vA1 SER 155 HB2 0.13 0.09 -0.20 -0.04 3.95 3.92 2r1vA1 SER 155 HB3 -0.48 -0.16 -0.05 -0.04 3.93 3.20 2r1vA1 ARG 156 H -0.06 0.33 0.20 -0.55 8.46 8.38 2r1vA1 ARG 156 HA -0.05 0.15 0.63 -0.75 4.34 4.32 2r1vA1 ARG 156 HB2 -0.05 -0.08 0.03 -0.04 1.90 1.76 2r1vA1 ARG 156 HB3 -0.09 0.02 0.04 -0.04 1.80 1.73 2r1vA1 ARG 156 HG2 -0.07 -0.02 -0.23 -0.04 1.67 1.31 2r1vA1 ARG 156 HG3 -0.05 0.12 0.08 -0.04 1.67 1.79 2r1vA1 ARG 156 HD2 -0.05 0.22 -0.34 -0.04 3.22 3.00 2r1vA1 ARG 156 HD3 -0.05 -0.11 -0.05 -0.04 3.22 2.97 2r1vA1 GLY 157 H -0.05 0.21 0.10 -0.55 8.43 8.15 2r1vA1 GLY 157 HA2 0.04 0.03 0.39 -0.51 4.01 3.96 2r1vA1 GLY 157 HA3 0.09 0.14 0.46 -0.51 4.01 4.19 2r1vA1 PRO 158 HA -0.02 0.05 0.40 -0.51 4.44 4.36 2r1vA1 PRO 158 HB2 0.03 0.10 0.12 -0.04 2.28 2.49 2r1vA1 PRO 158 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 2r1vA1 PRO 158 HG2 0.01 0.13 0.13 -0.04 2.03 2.26 2r1vA1 PRO 158 HG3 -0.01 -0.07 0.12 -0.04 2.03 2.03 2r1vA1 PRO 158 HD2 0.08 0.19 0.25 -0.04 3.68 4.15 2r1vA1 PRO 158 HD3 0.05 0.09 0.28 -0.04 3.65 4.03 2r1vA1 GLY 159 H 0.04 0.13 -0.17 -0.55 8.43 7.89 2r1vA1 GLY 159 HA2 0.08 0.14 0.39 -0.51 4.01 4.11 2r1vA1 GLY 159 HA3 0.05 0.09 0.28 -0.51 4.01 3.92 2r1vA1 THR 160 H 0.02 0.38 -0.45 -0.55 8.28 7.68 2r1vA1 THR 160 HA 0.07 0.27 0.96 -0.75 4.39 4.94 2r1vA1 THR 160 HB 0.04 0.11 0.18 -0.04 4.32 4.61 2r1vA1 THR 160 HG23 0.00 0.02 -0.02 -0.04 1.22 1.18 2r1vA1 SER 161 H 0.03 0.44 -0.13 -0.55 8.46 8.25 2r1vA1 SER 161 HA 0.06 0.03 0.33 -0.75 4.49 4.16 2r1vA1 SER 161 HB2 -0.13 0.15 0.13 -0.04 3.95 4.06 2r1vA1 SER 161 HB3 -0.13 0.02 -0.03 -0.04 3.93 3.75 2r1vA1 PHE 162 H 0.18 0.16 -0.23 -0.55 8.34 7.90 2r1vA1 PHE 162 HA 0.05 0.13 0.40 -0.75 4.62 4.45 2r1vA1 PHE 162 HB2 0.03 -0.02 0.02 -0.04 3.15 3.14 2r1vA1 PHE 162 HB3 0.03 0.08 -0.09 -0.04 3.06 3.04 2r1vA1 PHE 162 HD2 0.02 0.00 -0.02 -0.04 7.28 7.25 2r1vA1 PHE 162 HE2 0.02 0.03 -0.02 -0.04 7.38 7.36 2r1vA1 PHE 162 HZ 0.01 0.04 -0.02 -0.04 7.32 7.31 2r1vA1 GLU 163 H 0.19 0.08 -0.26 -0.55 8.60 8.07 2r1vA1 GLU 163 HA 0.10 0.09 0.33 -0.75 4.29 4.06 2r1vA1 GLU 163 HB2 0.11 0.08 0.08 -0.04 2.09 2.32 2r1vA1 GLU 163 HB3 0.08 0.02 -0.07 -0.04 1.99 1.98 2r1vA1 GLU 163 HG2 0.06 0.05 -0.01 -0.04 2.34 2.40 2r1vA1 GLU 163 HG3 0.10 -0.06 0.00 -0.04 2.34 2.34 2r1vA1 PHE 164 H 0.23 0.51 -0.23 -0.55 8.34 8.30 2r1vA1 PHE 164 HA 0.00 0.06 0.29 -0.75 4.62 4.21 2r1vA1 PHE 164 HB2 -0.01 -0.04 -0.02 -0.04 3.15 3.04 2r1vA1 PHE 164 HB3 -0.02 0.07 0.09 -0.04 3.06 3.16 2r1vA1 PHE 164 HD2 -0.03 0.04 -0.20 -0.04 7.28 7.05 2r1vA1 PHE 164 HE2 -0.02 0.10 -0.26 -0.04 7.38 7.16 2r1vA1 PHE 164 HZ -0.02 0.06 -0.55 -0.04 7.32 6.77 2r1vA1 ALA 165 H 0.11 0.58 -0.18 -0.55 8.40 8.36 2r1vA1 ALA 165 HA -0.26 0.02 0.32 -0.75 4.34 3.67 2r1vA1 ALA 165 HB3 -0.02 0.00 -0.01 -0.04 1.41 1.34 2r1vA1 LEU 166 H 0.04 0.64 -0.20 -0.55 8.37 8.31 2r1vA1 LEU 166 HA 0.00 0.05 0.38 -0.75 4.35 4.02 2r1vA1 LEU 166 HB2 0.05 0.06 0.06 -0.04 1.64 1.77 2r1vA1 LEU 166 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.56 2r1vA1 LEU 166 HG 0.11 0.04 -0.01 -0.04 1.64 1.74 2r1vA1 LEU 166 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.83 2r1vA1 LEU 166 HD23 0.04 0.02 -0.06 -0.04 0.89 0.85 2r1vA1 ALA 167 H -0.03 0.44 -0.43 -0.55 8.40 7.83 2r1vA1 ALA 167 HA -0.02 0.01 0.41 -0.75 4.34 3.99 2r1vA1 ALA 167 HB3 -0.03 0.04 0.01 -0.04 1.41 1.39 2r1vA1 ILE 168 H -0.19 0.39 -0.26 -0.55 8.25 7.64 2r1vA1 ILE 168 HA -0.13 0.06 0.36 -0.75 4.18 3.72 2r1vA1 ILE 168 HB -0.21 0.15 0.08 -0.04 1.89 1.87 2r1vA1 ILE 168 HG12 -0.31 -0.01 -0.11 -0.04 1.49 1.02 2r1vA1 ILE 168 HG13 -0.56 0.14 -0.05 -0.04 1.21 0.69 2r1vA1 ILE 168 HG23 -0.11 -0.01 -0.24 -0.04 0.93 0.53 2r1vA1 ILE 168 HD13 -0.65 -0.04 -0.18 -0.04 0.88 -0.03 2r1vA1 VAL 169 H -0.07 0.49 -0.19 -0.55 8.24 7.92 2r1vA1 VAL 169 HA -0.03 0.04 0.31 -0.75 4.13 3.69 2r1vA1 VAL 169 HB -0.02 0.07 0.09 -0.04 2.12 2.22 2r1vA1 VAL 169 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.70 2r1vA1 VAL 169 HG23 -0.02 0.06 -0.10 -0.04 0.95 0.85 2r1vA1 GLU 170 H -0.03 0.53 -0.28 -0.55 8.60 8.27 2r1vA1 GLU 170 HA -0.01 0.10 0.15 -0.75 4.29 3.77 2r1vA1 GLU 170 HB2 -0.01 0.01 0.03 -0.04 2.09 2.08 2r1vA1 GLU 170 HB3 -0.01 0.13 0.07 -0.04 1.99 2.14 2r1vA1 GLU 170 HG2 -0.01 0.06 -0.30 -0.04 2.34 2.05 2r1vA1 GLU 170 HG3 -0.00 -0.18 -0.17 -0.04 2.34 1.95 2r1vA1 ALA 171 H -0.03 0.49 -0.28 -0.55 8.40 8.02 2r1vA1 ALA 171 HA -0.01 -0.01 0.37 -0.75 4.34 3.94 2r1vA1 ALA 171 HB3 -0.03 0.01 0.06 -0.04 1.41 1.42 2r1vA1 LEU 172 H -0.02 0.33 -0.33 -0.55 8.37 7.80 2r1vA1 LEU 172 HA -0.01 0.18 0.82 -0.75 4.35 4.59 2r1vA1 LEU 172 HB2 -0.02 0.09 0.07 -0.04 1.64 1.73 2r1vA1 LEU 172 HB3 -0.01 -0.03 -0.10 -0.04 1.64 1.46 2r1vA1 LEU 172 HG -0.00 0.00 -0.03 -0.04 1.64 1.57 2r1vA1 LEU 172 HD13 -0.02 0.05 -0.21 -0.04 0.93 0.71 2r1vA1 LEU 172 HD23 -0.01 -0.03 -0.22 -0.04 0.89 0.59 2r1vA1 ASN 173 H -0.01 0.74 0.17 -0.55 8.53 8.88 2r1vA1 ASN 173 HA -0.00 0.22 0.98 -0.75 4.76 5.21 2r1vA1 ASN 173 HB2 -0.01 0.04 0.08 -0.04 2.88 2.95 2r1vA1 ASN 173 HB3 -0.00 -0.10 0.15 -0.04 2.79 2.80 2r1vA1 ASN 173 HD21 -0.00 -0.04 -0.12 -0.04 7.03 6.82 2r1vA1 ASN 173 HD22 -0.00 0.11 0.04 -0.04 7.74 7.85 2r1vA1 GLY 174 H -0.01 0.42 -0.02 -0.55 8.43 8.27 2r1vA1 GLY 174 HA2 -0.00 0.12 0.40 -0.51 4.01 4.02 2r1vA1 GLY 174 HA3 -0.00 0.10 0.73 -0.51 4.01 4.32 2r1vA1 LYS 175 H -0.00 0.20 0.17 -0.55 8.42 8.24 2r1vA1 LYS 175 HA -0.00 0.09 0.45 -0.75 4.32 4.10 2r1vA1 LYS 175 HB2 0.00 0.01 0.07 -0.04 1.87 1.91 2r1vA1 LYS 175 HB3 -0.00 0.06 0.11 -0.04 1.79 1.92 2r1vA1 LYS 175 HG2 -0.00 -0.01 0.12 -0.04 1.46 1.53 2r1vA1 LYS 175 HG3 0.00 0.02 -0.11 -0.04 1.46 1.33 2r1vA1 LYS 175 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 2r1vA1 LYS 175 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 2r1vA1 LYS 175 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 2r1vA1 LYS 175 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2r1vA1 GLU 176 H -0.00 0.13 -0.13 -0.55 8.60 8.05 2r1vA1 GLU 176 HA 0.00 0.07 0.41 -0.75 4.29 4.01 2r1vA1 GLU 176 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.15 2r1vA1 GLU 176 HB3 -0.00 0.05 0.09 -0.04 1.99 2.09 2r1vA1 GLU 176 HG2 0.00 0.04 -0.02 -0.04 2.34 2.32 2r1vA1 GLU 176 HG3 0.00 0.03 -0.20 -0.04 2.34 2.13 2r1vA1 VAL 177 H -0.00 0.23 -0.21 -0.55 8.24 7.71 2r1vA1 VAL 177 HA 0.00 0.05 0.39 -0.75 4.13 3.82 2r1vA1 VAL 177 HB -0.00 0.13 -0.09 -0.04 2.12 2.11 2r1vA1 VAL 177 HG13 0.00 0.02 -0.11 -0.04 0.97 0.84 2r1vA1 VAL 177 HG23 -0.00 -0.00 0.05 -0.04 0.95 0.96 2r1vA1 ALA 178 H 0.00 0.40 -0.33 -0.55 8.40 7.93 2r1vA1 ALA 178 HA 0.01 0.03 0.31 -0.75 4.34 3.93 2r1vA1 ALA 178 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 2r1vA1 ALA 179 H 0.00 0.57 -0.22 -0.55 8.40 8.21 2r1vA1 ALA 179 HA 0.00 -0.03 0.41 -0.75 4.34 3.97 2r1vA1 ALA 179 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2r1vA1 GLN 180 H 0.00 0.47 -0.16 -0.55 8.47 8.24 2r1vA1 GLN 180 HA 0.00 -0.02 0.43 -0.75 4.36 4.02 2r1vA1 GLN 180 HB2 0.00 0.12 0.12 -0.04 2.15 2.35 2r1vA1 GLN 180 HB3 0.00 -0.03 0.03 -0.04 2.02 1.97 2r1vA1 GLN 180 HG2 0.00 -0.08 0.02 -0.04 2.40 2.30 2r1vA1 GLN 180 HG3 0.00 0.40 0.12 -0.04 2.39 2.87 2r1vA1 GLN 180 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 2r1vA1 GLN 180 HE22 0.00 -0.04 -0.04 -0.04 7.69 7.57 2r1vA1 VAL 181 H 0.01 0.56 -0.18 -0.55 8.24 8.08 2r1vA1 VAL 181 HA 0.01 0.07 0.42 -0.75 4.13 3.88 2r1vA1 VAL 181 HB 0.02 0.05 0.07 -0.04 2.12 2.22 2r1vA1 VAL 181 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.77 2r1vA1 VAL 181 HG23 0.01 0.04 -0.14 -0.04 0.95 0.82 2r1vA1 LYS 182 H 0.01 0.49 -0.19 -0.55 8.42 8.18 2r1vA1 LYS 182 HA 0.02 -0.03 0.38 -0.75 4.32 3.93 2r1vA1 LYS 182 HB2 0.02 0.05 0.08 -0.04 1.87 1.98 2r1vA1 LYS 182 HB3 0.00 0.10 0.14 -0.04 1.79 1.99 2r1vA1 LYS 182 HG2 -0.02 -0.02 -0.24 -0.04 1.46 1.15 2r1vA1 LYS 182 HG3 -0.00 -0.09 -0.02 -0.04 1.46 1.30 2r1vA1 LYS 182 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 2r1vA1 LYS 182 HD3 -0.00 0.04 -0.06 -0.04 1.68 1.62 2r1vA1 LYS 182 HE2 -0.02 0.01 -0.11 -0.04 2.99 2.83 2r1vA1 LYS 182 HE3 -0.01 -0.08 -0.09 -0.04 2.99 2.77 2r1vA1 ALA 183 H -0.00 0.48 -0.13 -0.55 8.40 8.21 2r1vA1 ALA 183 HA -0.01 -0.07 0.33 -0.75 4.34 3.83 2r1vA1 ALA 183 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 2r1vA1 PRO 184 HA -0.01 0.03 0.47 -0.51 4.44 4.43 2r1vA1 PRO 184 HB2 0.01 0.06 -0.03 -0.04 2.28 2.27 2r1vA1 PRO 184 HB3 0.00 -0.04 0.10 -0.04 2.02 2.04 2r1vA1 PRO 184 HG2 0.01 0.07 0.06 -0.04 2.03 2.12 2r1vA1 PRO 184 HG3 0.00 -0.05 0.04 -0.04 2.03 1.97 2r1vA1 PRO 184 HD2 0.01 0.40 -0.25 -0.04 3.68 3.80 2r1vA1 PRO 184 HD3 0.00 0.13 0.05 -0.04 3.65 3.79 2r1vA1 LEU 185 H -0.02 0.54 -0.43 -0.55 8.37 7.91 2r1vA1 LEU 185 HA -0.02 0.07 0.49 -0.75 4.35 4.13 2r1vA1 LEU 185 HB2 -0.09 0.08 0.08 -0.04 1.64 1.67 2r1vA1 LEU 185 HB3 -0.17 -0.14 0.02 -0.04 1.64 1.31 2r1vA1 LEU 185 HG 0.03 0.33 0.06 -0.04 1.64 2.02 2r1vA1 LEU 185 HD13 0.13 -0.06 -0.05 -0.04 0.93 0.92 2r1vA1 LEU 185 HD23 0.11 -0.03 -0.06 -0.04 0.89 0.87 2r1vA1 VAL 186 H -0.05 0.37 -0.20 -0.55 8.24 7.81 2r1vA1 VAL 186 HA -0.05 0.06 0.30 -0.75 4.13 3.68 2r1vA1 VAL 186 HB -0.06 0.09 0.23 -0.04 2.12 2.34 2r1vA1 VAL 186 HG13 -0.04 -0.03 0.04 -0.04 0.97 0.90 2r1vA1 VAL 186 HG23 -0.03 0.02 -0.26 -0.04 0.95 0.64 2r1vA1 LEU 187 H -0.10 0.12 -0.07 -0.55 8.37 7.78 2r1vA1 LEU 187 HA -0.19 0.12 0.58 -0.75 4.35 4.11 2r1vA1 LEU 187 HB2 -0.10 0.04 -0.01 -0.04 1.64 1.53 2r1vA1 LEU 187 HB3 -0.12 -0.07 -0.02 -0.04 1.64 1.39 2r1vA1 LEU 187 HG -0.34 0.07 -0.18 -0.04 1.64 1.14 2r1vA1 LEU 187 HD13 -0.08 -0.00 -0.07 -0.04 0.93 0.73 2r1vA1 LEU 187 HD23 -0.75 -0.01 -0.04 -0.04 0.89 0.05 2r1vA1 LYS 188 H -0.08 0.13 0.04 -0.55 8.42 7.95 2r1vA1 LYS 188 HA -0.04 0.22 0.40 -0.75 4.32 4.15 2r1vA1 LYS 188 HB2 -0.03 0.04 0.04 -0.04 1.87 1.88 2r1vA1 LYS 188 HB3 -0.03 -0.03 0.09 -0.04 1.79 1.77 2r1vA1 LYS 188 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.43 2r1vA1 LYS 188 HG3 -0.02 0.05 0.02 -0.04 1.46 1.47 2r1vA1 LYS 188 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 2r1vA1 LYS 188 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 2r1vA1 LYS 188 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 2r1vA1 LYS 188 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93