============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 50 0.900 -132.612 -93.012 -37.136 -99.200 -91.000 HIS 54 0.900 -135.685 -89.578 -44.217 -99.200 -91.000 TYR 72 0.840 -123.543 -82.032 -68.824 -99.200 -91.000 TYR 83 0.840 -109.885 -58.190 -64.775 -99.200 -91.000 PHE 98 1.000 -103.995 -62.037 -59.705 -99.200 -91.000 HIS 100 0.900 -97.047 -66.534 -65.994 -99.200 -91.000 PHE 112 1.000 -111.156 -76.682 -66.059 -99.200 -91.000 TYR 146 0.840 -119.221 -48.419 -54.065 -99.200 -91.000 HIS 147 0.900 -121.755 -53.084 -58.320 -99.200 -91.000 TYR 152 0.840 -118.991 -60.605 -61.231 -99.200 -91.000 TYR 153 0.840 -120.646 -69.514 -58.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v49H1 PRO 12 HA -0.01 -0.07 0.24 -0.51 4.44 4.10 2v49H1 PRO 12 HB2 -0.01 -0.00 0.10 -0.04 2.28 2.32 2v49H1 PRO 12 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 2v49H1 PRO 12 HG2 -0.01 0.00 0.05 -0.04 2.03 2.03 2v49H1 PRO 12 HG3 -0.01 -0.00 0.08 -0.04 2.03 2.06 2v49H1 PRO 12 HD2 -0.02 0.01 0.02 -0.04 3.68 3.66 2v49H1 PRO 12 HD3 -0.01 -0.04 0.01 -0.04 3.65 3.57 2v49H1 LYS 13 H -0.01 0.15 0.10 -0.55 8.42 8.11 2v49H1 LYS 13 HA -0.01 0.04 0.32 -0.75 4.32 3.92 2v49H1 LYS 13 HB2 -0.01 0.42 0.57 -0.04 1.87 2.80 2v49H1 LYS 13 HB3 -0.01 -0.20 0.29 -0.04 1.79 1.83 2v49H1 LYS 13 HG2 -0.01 -0.08 -0.45 -0.04 1.46 0.88 2v49H1 LYS 13 HG3 -0.01 0.04 -0.05 -0.04 1.46 1.40 2v49H1 LYS 13 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 2v49H1 LYS 13 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 2v49H1 LYS 13 HE2 -0.01 -0.01 0.08 -0.04 2.99 3.01 2v49H1 LYS 13 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 2v49H1 GLY 14 H -0.01 0.14 0.15 -0.55 8.43 8.17 2v49H1 GLY 14 HA2 -0.01 0.04 0.36 -0.51 4.01 3.90 2v49H1 GLY 14 HA3 -0.01 -0.02 0.38 -0.51 4.01 3.85 2v49H1 VAL 15 H -0.01 0.01 -1.70 -0.55 8.24 5.99 2v49H1 VAL 15 HA -0.01 0.11 0.37 -0.75 4.13 3.85 2v49H1 VAL 15 HB -0.01 -0.16 0.02 -0.04 2.12 1.93 2v49H1 VAL 15 HG13 -0.02 0.01 -0.28 -0.04 0.97 0.64 2v49H1 VAL 15 HG23 -0.01 0.05 -0.21 -0.04 0.95 0.73 2v49H1 SER 16 H -0.01 0.03 -0.05 -0.55 8.46 7.88 2v49H1 SER 16 HA -0.01 -0.02 0.34 -0.75 4.49 4.05 2v49H1 SER 16 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 2v49H1 SER 16 HB3 -0.01 -0.13 0.01 -0.04 3.93 3.76 2v49H1 VAL 17 H -0.01 0.17 0.09 -0.55 8.24 7.94 2v49H1 VAL 17 HA -0.01 0.37 0.92 -0.75 4.13 4.66 2v49H1 VAL 17 HB -0.01 -0.02 0.16 -0.04 2.12 2.21 2v49H1 VAL 17 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.84 2v49H1 VAL 17 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.86 2v49H1 GLU 18 H -0.01 0.64 0.23 -0.55 8.60 8.92 2v49H1 GLU 18 HA -0.00 0.22 0.96 -0.75 4.29 4.70 2v49H1 GLU 18 HB2 -0.00 -0.09 0.16 -0.04 2.09 2.12 2v49H1 GLU 18 HB3 -0.00 0.03 0.17 -0.04 1.99 2.14 2v49H1 GLU 18 HG2 -0.00 -0.01 -0.37 -0.04 2.34 1.91 2v49H1 GLU 18 HG3 -0.00 -0.02 -0.07 -0.04 2.34 2.21 2v49H1 VAL 19 H -0.01 0.15 -0.21 -0.55 8.24 7.62 2v49H1 VAL 19 HA -0.01 0.01 0.51 -0.75 4.13 3.89 2v49H1 VAL 19 HB -0.00 -0.11 0.07 -0.04 2.12 2.03 2v49H1 VAL 19 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 2v49H1 VAL 19 HG23 -0.01 0.05 0.07 -0.04 0.95 1.01 2v49H1 ALA 20 H -0.01 0.50 0.37 -0.55 8.40 8.72 2v49H1 ALA 20 HA -0.00 0.19 0.76 -0.75 4.34 4.53 2v49H1 ALA 20 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.43 2v49H1 PRO 21 HA -0.00 0.15 0.53 -0.51 4.44 4.61 2v49H1 PRO 21 HB2 -0.00 0.01 0.12 -0.04 2.28 2.36 2v49H1 PRO 21 HB3 -0.00 0.04 0.19 -0.04 2.02 2.21 2v49H1 PRO 21 HG2 -0.00 0.04 0.08 -0.04 2.03 2.11 2v49H1 PRO 21 HG3 -0.00 0.06 0.04 -0.04 2.03 2.08 2v49H1 PRO 21 HD2 -0.00 0.09 0.19 -0.04 3.68 3.92 2v49H1 PRO 21 HD3 -0.00 0.15 0.20 -0.04 3.65 3.95 2v49H1 GLY 22 H -0.00 0.02 -0.64 -0.55 8.43 7.26 2v49H1 GLY 22 HA2 -0.01 0.10 0.29 -0.51 4.01 3.88 2v49H1 GLY 22 HA3 -0.01 0.10 0.47 -0.51 4.01 4.06 2v49H1 ARG 23 H -0.01 -0.05 0.05 -0.55 8.46 7.90 2v49H1 ARG 23 HA -0.01 0.42 0.79 -0.75 4.34 4.79 2v49H1 ARG 23 HB2 -0.01 0.02 -0.09 -0.04 1.90 1.79 2v49H1 ARG 23 HB3 -0.01 -0.10 -0.01 -0.04 1.80 1.64 2v49H1 ARG 23 HG2 -0.01 0.05 -0.21 -0.04 1.67 1.46 2v49H1 ARG 23 HG3 -0.01 -0.09 -0.19 -0.04 1.67 1.34 2v49H1 ARG 23 HD2 -0.00 0.01 -0.07 -0.04 3.22 3.11 2v49H1 ARG 23 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.10 2v49H1 VAL 24 H -0.01 0.09 0.16 -0.55 8.24 7.93 2v49H1 VAL 24 HA -0.01 0.08 0.80 -0.75 4.13 4.24 2v49H1 VAL 24 HB -0.01 0.02 0.01 -0.04 2.12 2.10 2v49H1 VAL 24 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.85 2v49H1 VAL 24 HG23 -0.01 0.03 -0.22 -0.04 0.95 0.71 2v49H1 LYS 25 H -0.01 0.17 -0.20 -0.55 8.42 7.84 2v49H1 LYS 25 HA -0.01 0.19 0.67 -0.75 4.32 4.43 2v49H1 LYS 25 HB2 -0.01 -0.11 0.16 -0.04 1.87 1.87 2v49H1 LYS 25 HB3 -0.00 0.01 0.02 -0.04 1.79 1.77 2v49H1 LYS 25 HG2 -0.00 -0.04 -0.09 -0.04 1.46 1.29 2v49H1 LYS 25 HG3 -0.01 0.01 -0.07 -0.04 1.46 1.36 2v49H1 LYS 25 HD2 -0.00 0.06 0.09 -0.04 1.69 1.80 2v49H1 LYS 25 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 2v49H1 LYS 25 HE2 -0.00 -0.08 -0.05 -0.04 2.99 2.82 2v49H1 LYS 25 HE3 -0.00 0.08 -0.05 -0.04 2.99 2.98 2v49H1 VAL 26 H -0.01 0.05 0.23 -0.55 8.24 7.97 2v49H1 VAL 26 HA -0.01 0.42 1.05 -0.75 4.13 4.84 2v49H1 VAL 26 HB -0.01 -0.16 0.26 -0.04 2.12 2.17 2v49H1 VAL 26 HG13 -0.01 0.03 -0.22 -0.04 0.97 0.73 2v49H1 VAL 26 HG23 -0.01 0.05 -0.25 -0.04 0.95 0.70 2v49H1 LYS 27 H -0.01 0.42 0.06 -0.55 8.42 8.34 2v49H1 LYS 27 HA -0.00 0.03 0.47 -0.75 4.32 4.07 2v49H1 LYS 27 HB2 -0.00 0.03 0.03 -0.04 1.87 1.88 2v49H1 LYS 27 HB3 -0.00 0.04 -0.06 -0.04 1.79 1.72 2v49H1 LYS 27 HG2 -0.00 -0.03 -0.08 -0.04 1.46 1.30 2v49H1 LYS 27 HG3 -0.00 -0.05 -0.09 -0.04 1.46 1.28 2v49H1 LYS 27 HD2 -0.00 -0.04 -0.06 -0.04 1.69 1.54 2v49H1 LYS 27 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.58 2v49H1 LYS 27 HE2 -0.00 0.08 -0.07 -0.04 2.99 2.96 2v49H1 LYS 27 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.87 2v49H1 GLY 28 H -0.00 0.27 0.07 -0.55 8.43 8.22 2v49H1 GLY 28 HA2 -0.01 0.40 0.58 -0.51 4.01 4.48 2v49H1 GLY 28 HA3 -0.01 -0.05 0.20 -0.51 4.01 3.64 2v49H1 PRO 29 HA 0.00 0.03 0.38 -0.51 4.44 4.34 2v49H1 PRO 29 HB2 -0.00 0.03 0.23 -0.04 2.28 2.49 2v49H1 PRO 29 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 2v49H1 PRO 29 HG2 -0.02 0.02 0.05 -0.04 2.03 2.05 2v49H1 PRO 29 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 2v49H1 PRO 29 HD2 -0.01 0.07 -0.11 -0.04 3.68 3.59 2v49H1 PRO 29 HD3 -0.01 0.25 0.05 -0.04 3.65 3.90 2v49H1 LYS 30 H 0.00 0.20 0.05 -0.55 8.42 8.13 2v49H1 LYS 30 HA 0.02 0.01 0.46 -0.75 4.32 4.05 2v49H1 LYS 30 HB2 0.02 -0.09 0.19 -0.04 1.87 1.95 2v49H1 LYS 30 HB3 0.03 -0.04 0.07 -0.04 1.79 1.81 2v49H1 LYS 30 HG2 0.01 0.23 0.33 -0.04 1.46 1.99 2v49H1 LYS 30 HG3 0.04 0.13 0.19 -0.04 1.46 1.78 2v49H1 LYS 30 HD2 0.09 -0.05 0.05 -0.04 1.69 1.75 2v49H1 LYS 30 HD3 0.06 -0.03 0.05 -0.04 1.68 1.72 2v49H1 LYS 30 HE2 0.29 -0.03 0.02 -0.04 2.99 3.23 2v49H1 LYS 30 HE3 0.22 -0.05 0.04 -0.04 2.99 3.16 2v49H1 GLY 31 H 0.00 0.13 -0.02 -0.55 8.43 7.99 2v49H1 GLY 31 HA2 0.00 0.15 0.42 -0.51 4.01 4.07 2v49H1 GLY 31 HA3 0.00 -0.01 0.40 -0.51 4.01 3.89 2v49H1 GLU 32 H -0.00 0.13 0.20 -0.55 8.60 8.39 2v49H1 GLU 32 HA -0.00 0.99 1.02 -0.75 4.29 5.54 2v49H1 GLU 32 HB2 -0.00 -0.01 -0.11 -0.04 2.09 1.92 2v49H1 GLU 32 HB3 -0.00 -0.03 -0.01 -0.04 1.99 1.90 2v49H1 GLU 32 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.27 2v49H1 GLU 32 HG3 -0.01 -0.08 -0.47 -0.04 2.34 1.75 2v49H1 LEU 33 H -0.01 0.06 0.29 -0.55 8.37 8.17 2v49H1 LEU 33 HA -0.01 0.12 0.87 -0.75 4.35 4.58 2v49H1 LEU 33 HB2 -0.01 0.04 0.02 -0.04 1.64 1.65 2v49H1 LEU 33 HB3 -0.01 0.02 0.09 -0.04 1.64 1.70 2v49H1 LEU 33 HG -0.00 -0.07 -0.85 -0.04 1.64 0.68 2v49H1 LEU 33 HD13 -0.01 0.04 -0.10 -0.04 0.93 0.82 2v49H1 LEU 33 HD23 -0.00 0.02 0.08 -0.04 0.89 0.94 2v49H1 GLU 34 H -0.01 0.14 0.19 -0.55 8.60 8.37 2v49H1 GLU 34 HA -0.01 0.24 0.85 -0.75 4.29 4.62 2v49H1 GLU 34 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 2v49H1 GLU 34 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 2v49H1 GLU 34 HG2 -0.01 -0.03 -0.16 -0.04 2.34 2.10 2v49H1 GLU 34 HG3 -0.00 0.02 -0.03 -0.04 2.34 2.29 2v49H1 VAL 35 H -0.01 -0.03 0.10 -0.55 8.24 7.74 2v49H1 VAL 35 HA -0.01 0.19 0.68 -0.75 4.13 4.24 2v49H1 VAL 35 HB -0.02 -0.07 0.09 -0.04 2.12 2.08 2v49H1 VAL 35 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.77 2v49H1 VAL 35 HG23 -0.02 0.01 -0.30 -0.04 0.95 0.61 2v49H1 PRO 36 HA -0.01 0.06 0.47 -0.51 4.44 4.46 2v49H1 PRO 36 HB2 -0.01 0.05 0.03 -0.04 2.28 2.30 2v49H1 PRO 36 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 2v49H1 PRO 36 HG2 -0.01 0.04 0.13 -0.04 2.03 2.15 2v49H1 PRO 36 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 2v49H1 PRO 36 HD2 -0.01 0.16 0.08 -0.04 3.68 3.87 2v49H1 PRO 36 HD3 -0.01 0.05 -0.01 -0.04 3.65 3.64 2v49H1 VAL 37 H -0.01 0.91 0.53 -0.55 8.24 9.11 2v49H1 VAL 37 HA -0.02 0.10 0.96 -0.75 4.13 4.41 2v49H1 VAL 37 HB -0.02 0.05 0.06 -0.04 2.12 2.17 2v49H1 VAL 37 HG13 -0.03 0.03 0.06 -0.04 0.97 1.00 2v49H1 VAL 37 HG23 -0.02 0.08 -0.08 -0.04 0.95 0.88 2v49H1 SER 38 H -0.03 0.09 0.18 -0.55 8.46 8.16 2v49H1 SER 38 HA -0.01 0.13 0.57 -0.75 4.49 4.41 2v49H1 SER 38 HB2 -0.03 0.04 0.16 -0.04 3.95 4.08 2v49H1 SER 38 HB3 -0.04 -0.03 0.17 -0.04 3.93 3.99 2v49H1 PRO 39 HA -0.00 0.10 0.35 -0.51 4.44 4.38 2v49H1 PRO 39 HB2 0.00 -0.06 0.03 -0.04 2.28 2.22 2v49H1 PRO 39 HB3 0.00 0.03 0.15 -0.04 2.02 2.17 2v49H1 PRO 39 HG2 0.00 -0.02 0.13 -0.04 2.03 2.10 2v49H1 PRO 39 HG3 -0.00 0.16 0.21 -0.04 2.03 2.36 2v49H1 PRO 39 HD2 -0.01 0.01 0.23 -0.04 3.68 3.88 2v49H1 PRO 39 HD3 -0.01 0.20 0.34 -0.04 3.65 4.15 2v49H1 GLU 40 H -0.02 -0.13 -1.10 -0.55 8.60 6.80 2v49H1 GLU 40 HA 0.02 0.04 0.41 -0.75 4.29 4.01 2v49H1 GLU 40 HB2 -0.08 0.04 -0.04 -0.04 2.09 1.96 2v49H1 GLU 40 HB3 -0.03 -0.06 0.11 -0.04 1.99 1.97 2v49H1 GLU 40 HG2 -0.03 -0.09 -0.09 -0.04 2.34 2.08 2v49H1 GLU 40 HG3 -0.10 0.01 0.01 -0.04 2.34 2.22 2v49H1 MET 41 H 0.04 0.04 0.11 -0.55 8.47 8.12 2v49H1 MET 41 HA 0.05 0.10 0.41 -0.75 4.52 4.32 2v49H1 MET 41 HB2 -0.01 0.29 0.26 -0.04 2.15 2.65 2v49H1 MET 41 HB3 0.00 -0.11 0.02 -0.04 2.03 1.90 2v49H1 MET 41 HG2 -0.02 -0.10 -0.07 -0.04 2.63 2.40 2v49H1 MET 41 HG3 0.07 0.41 0.10 -0.04 2.56 3.10 2v49H1 MET 41 HE3 0.01 0.00 0.13 -0.04 2.10 2.21 2v49H1 ARG 42 H 0.00 0.57 -0.01 -0.55 8.46 8.46 2v49H1 ARG 42 HA 0.00 0.02 0.27 -0.75 4.34 3.87 2v49H1 ARG 42 HB2 0.01 0.08 -0.11 -0.04 1.90 1.84 2v49H1 ARG 42 HB3 0.01 -0.08 0.05 -0.04 1.80 1.74 2v49H1 ARG 42 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.59 2v49H1 ARG 42 HG3 0.01 0.24 -0.21 -0.04 1.67 1.66 2v49H1 ARG 42 HD2 0.01 -0.08 -0.06 -0.04 3.22 3.06 2v49H1 ARG 42 HD3 0.01 -0.07 -0.02 -0.04 3.22 3.09 2v49H1 VAL 43 H -0.01 0.17 -0.03 -0.55 8.24 7.82 2v49H1 VAL 43 HA 0.00 0.12 0.91 -0.75 4.13 4.40 2v49H1 VAL 43 HB -0.00 0.13 -0.03 -0.04 2.12 2.18 2v49H1 VAL 43 HG13 0.01 -0.09 -0.26 -0.04 0.97 0.59 2v49H1 VAL 43 HG23 -0.02 -0.04 0.26 -0.04 0.95 1.11 2v49H1 VAL 44 H -0.00 0.13 -0.04 -0.55 8.24 7.78 2v49H1 VAL 44 HA -0.01 0.11 0.53 -0.75 4.13 4.00 2v49H1 VAL 44 HB -0.00 -0.02 0.14 -0.04 2.12 2.19 2v49H1 VAL 44 HG13 -0.00 0.01 0.08 -0.04 0.97 1.01 2v49H1 VAL 44 HG23 -0.00 0.03 -0.08 -0.04 0.95 0.85 2v49H1 VAL 45 H -0.00 0.12 0.07 -0.55 8.24 7.88 2v49H1 VAL 45 HA -0.00 0.26 0.85 -0.75 4.13 4.48 2v49H1 VAL 45 HB -0.00 -0.06 0.23 -0.04 2.12 2.25 2v49H1 VAL 45 HG13 -0.00 0.02 0.08 -0.04 0.97 1.02 2v49H1 VAL 45 HG23 -0.00 -0.04 0.07 -0.04 0.95 0.94 2v49H1 GLU 46 H -0.00 0.18 -0.28 -0.55 8.60 7.96 2v49H1 GLU 46 HA 0.00 -0.00 0.58 -0.75 4.29 4.11 2v49H1 GLU 46 HB2 0.00 -0.00 -0.00 -0.04 2.09 2.05 2v49H1 GLU 46 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 2v49H1 GLU 46 HG2 0.00 0.07 0.09 -0.04 2.34 2.46 2v49H1 GLU 46 HG3 0.00 -0.03 -0.03 -0.04 2.34 2.25 2v49H1 GLU 47 H -0.00 0.10 0.24 -0.55 8.60 8.39 2v49H1 GLU 47 HA -0.00 -0.01 0.35 -0.75 4.29 3.88 2v49H1 GLU 47 HB2 -0.00 0.46 0.38 -0.04 2.09 2.88 2v49H1 GLU 47 HB3 -0.00 -0.16 0.17 -0.04 1.99 1.96 2v49H1 GLU 47 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.26 2v49H1 GLU 47 HG3 0.00 -0.05 -0.35 -0.04 2.34 1.90 2v49H1 GLY 48 H -0.00 0.11 0.09 -0.55 8.43 8.08 2v49H1 GLY 48 HA2 -0.00 0.16 0.58 -0.51 4.01 4.23 2v49H1 GLY 48 HA3 -0.00 -0.03 0.39 -0.51 4.01 3.86 2v49H1 VAL 49 H -0.00 0.42 -0.99 -0.55 8.24 7.12 2v49H1 VAL 49 HA -0.01 0.09 0.54 -0.75 4.13 3.99 2v49H1 VAL 49 HB -0.00 0.03 0.06 -0.04 2.12 2.16 2v49H1 VAL 49 HG13 -0.00 -0.03 -0.24 -0.04 0.97 0.66 2v49H1 VAL 49 HG23 -0.00 -0.03 -0.19 -0.04 0.95 0.69 2v49H1 VAL 50 H -0.01 0.12 0.13 -0.55 8.24 7.93 2v49H1 VAL 50 HA -0.01 0.23 0.96 -0.75 4.13 4.56 2v49H1 VAL 50 HB -0.02 -0.02 0.04 -0.04 2.12 2.09 2v49H1 VAL 50 HG13 -0.02 0.05 0.04 -0.04 0.97 1.00 2v49H1 VAL 50 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.85 2v49H1 ARG 51 H -0.01 0.26 0.20 -0.55 8.46 8.36 2v49H1 ARG 51 HA -0.00 0.20 0.93 -0.75 4.34 4.71 2v49H1 ARG 51 HB2 0.00 -0.01 -0.00 -0.04 1.90 1.85 2v49H1 ARG 51 HB3 0.01 -0.07 -0.03 -0.04 1.80 1.67 2v49H1 ARG 51 HG2 0.01 0.02 -0.03 -0.04 1.67 1.62 2v49H1 ARG 51 HG3 0.00 0.08 -0.34 -0.04 1.67 1.37 2v49H1 ARG 51 HD2 0.01 0.00 -0.09 -0.04 3.22 3.10 2v49H1 ARG 51 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.08 2v49H1 VAL 52 H 0.01 0.22 0.10 -0.55 8.24 8.01 2v49H1 VAL 52 HA -0.01 0.12 0.63 -0.75 4.13 4.12 2v49H1 VAL 52 HB -0.10 -0.04 0.03 -0.04 2.12 1.97 2v49H1 VAL 52 HG13 -0.13 -0.04 -0.19 -0.04 0.97 0.57 2v49H1 VAL 52 HG23 -0.06 0.02 -0.36 -0.04 0.95 0.51 2v49H1 GLU 53 H 0.04 0.26 0.08 -0.55 8.60 8.43 2v49H1 GLU 53 HA 0.15 0.17 0.89 -0.75 4.29 4.75 2v49H1 GLU 53 HB2 0.04 -0.01 -0.04 -0.04 2.09 2.05 2v49H1 GLU 53 HB3 0.06 0.07 -0.04 -0.04 1.99 2.03 2v49H1 GLU 53 HG2 0.06 0.04 0.00 -0.04 2.34 2.40 2v49H1 GLU 53 HG3 0.03 0.01 -0.02 -0.04 2.34 2.33 2v49H1 ARG 54 H 0.09 0.22 0.19 -0.55 8.46 8.40 2v49H1 ARG 54 HA 0.14 0.19 0.92 -0.75 4.34 4.84 2v49H1 ARG 54 HB2 0.37 -0.01 0.07 -0.04 1.90 2.30 2v49H1 ARG 54 HB3 0.21 0.03 -0.12 -0.04 1.80 1.87 2v49H1 ARG 54 HG2 -0.07 -0.01 0.01 -0.04 1.67 1.56 2v49H1 ARG 54 HG3 0.01 -0.06 -0.08 -0.04 1.67 1.50 2v49H1 ARG 54 HD2 0.05 0.17 -0.05 -0.04 3.22 3.36 2v49H1 ARG 54 HD3 -0.25 -0.01 -0.18 -0.04 3.22 2.73 2v49H1 PRO 55 HA 0.02 0.20 0.69 -0.51 4.44 4.84 2v49H1 PRO 55 HB2 0.03 0.03 0.17 -0.04 2.28 2.47 2v49H1 PRO 55 HB3 0.06 0.08 0.10 -0.04 2.02 2.21 2v49H1 PRO 55 HG2 0.45 0.02 0.02 -0.04 2.03 2.48 2v49H1 PRO 55 HG3 0.20 0.04 0.09 -0.04 2.03 2.32 2v49H1 PRO 55 HD2 0.32 0.10 0.26 -0.04 3.68 4.32 2v49H1 PRO 55 HD3 0.13 0.11 0.17 -0.04 3.65 4.02 2v49H1 SER 56 H -0.04 0.18 -0.31 -0.55 8.46 7.75 2v49H1 SER 56 HA -0.12 0.11 0.39 -0.75 4.49 4.12 2v49H1 SER 56 HB2 -0.21 -0.03 0.13 -0.04 3.95 3.80 2v49H1 SER 56 HB3 -0.27 0.32 -0.08 -0.04 3.93 3.86 2v49H1 ASP 57 H -0.09 0.22 0.10 -0.55 8.40 8.09 2v49H1 ASP 57 HA -0.05 0.15 0.49 -0.75 4.63 4.46 2v49H1 ASP 57 HB2 -0.05 0.00 0.11 -0.04 2.71 2.74 2v49H1 ASP 57 HB3 -0.03 0.02 0.16 -0.04 2.70 2.80 2v49H1 GLU 58 H -0.15 0.03 -0.77 -0.55 8.60 7.15 2v49H1 GLU 58 HA -0.03 0.10 0.40 -0.75 4.29 4.02 2v49H1 GLU 58 HB2 -0.07 0.02 0.01 -0.04 2.09 2.01 2v49H1 GLU 58 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 2v49H1 GLU 58 HG2 -0.07 0.06 0.01 -0.04 2.34 2.30 2v49H1 GLU 58 HG3 -0.19 -0.06 -0.02 -0.04 2.34 2.03 2v49H1 ARG 59 H 0.01 0.23 0.20 -0.55 8.46 8.34 2v49H1 ARG 59 HA 0.02 0.11 0.43 -0.75 4.34 4.15 2v49H1 ARG 59 HB2 0.01 0.05 0.17 -0.04 1.90 2.09 2v49H1 ARG 59 HB3 0.01 0.01 0.08 -0.04 1.80 1.86 2v49H1 ARG 59 HG2 0.02 0.01 0.16 -0.04 1.67 1.81 2v49H1 ARG 59 HG3 0.01 0.02 0.12 -0.04 1.67 1.78 2v49H1 ARG 59 HD2 0.01 0.01 0.05 -0.04 3.22 3.24 2v49H1 ARG 59 HD3 0.01 -0.00 0.03 -0.04 3.22 3.21 2v49H1 ARG 60 H 0.07 -0.01 -0.87 -0.55 8.46 7.10 2v49H1 ARG 60 HA 0.04 0.23 0.73 -0.75 4.34 4.58 2v49H1 ARG 60 HB2 0.09 -0.02 -0.04 -0.04 1.90 1.90 2v49H1 ARG 60 HB3 0.05 0.06 0.12 -0.04 1.80 1.99 2v49H1 ARG 60 HG2 0.03 0.10 -0.09 -0.04 1.67 1.67 2v49H1 ARG 60 HG3 0.03 -0.15 -0.24 -0.04 1.67 1.27 2v49H1 ARG 60 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 2v49H1 ARG 60 HD3 0.03 0.04 -0.01 -0.04 3.22 3.24 2v49H1 HIS 61 H 0.14 0.54 -0.08 -0.55 8.41 8.47 2v49H1 HIS 61 HA 0.03 0.15 0.84 -0.75 4.63 4.89 2v49H1 HIS 61 HB2 -0.01 0.00 0.15 -0.04 3.26 3.37 2v49H1 HIS 61 HB3 -0.02 0.12 0.03 -0.04 3.20 3.28 2v49H1 HIS 61 HD2 0.01 -0.08 0.06 -0.04 6.97 6.92 2v49H1 HIS 61 HE1 0.01 0.04 -0.03 -0.04 7.75 7.72 2v49H1 LYS 62 H 0.08 0.46 0.13 -0.55 8.42 8.54 2v49H1 LYS 62 HA -0.06 0.03 0.28 -0.75 4.32 3.81 2v49H1 LYS 62 HB2 0.02 -0.02 -0.01 -0.04 1.87 1.82 2v49H1 LYS 62 HB3 0.01 0.05 0.02 -0.04 1.79 1.82 2v49H1 LYS 62 HG2 -0.09 -0.01 0.02 -0.04 1.46 1.34 2v49H1 LYS 62 HG3 -0.02 0.04 -0.05 -0.04 1.46 1.38 2v49H1 LYS 62 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2v49H1 LYS 62 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.63 2v49H1 LYS 62 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.90 2v49H1 LYS 62 HE3 -0.03 0.06 0.02 -0.04 2.99 3.00 2v49H1 SER 63 H 0.05 -0.20 -1.23 -0.55 8.46 6.54 2v49H1 SER 63 HA 0.05 0.21 0.78 -0.75 4.49 4.78 2v49H1 SER 63 HB2 0.02 -0.05 -0.09 -0.04 3.95 3.79 2v49H1 SER 63 HB3 0.02 0.03 -0.04 -0.04 3.93 3.89 2v49H1 LEU 64 H 0.00 0.05 -0.12 -0.55 8.37 7.75 2v49H1 LEU 64 HA -0.02 0.03 0.40 -0.75 4.35 4.00 2v49H1 LEU 64 HB2 -0.16 -0.03 0.20 -0.04 1.64 1.61 2v49H1 LEU 64 HB3 -0.09 -0.05 0.13 -0.04 1.64 1.59 2v49H1 LEU 64 HG -0.03 0.16 0.20 -0.04 1.64 1.92 2v49H1 LEU 64 HD13 -0.11 -0.06 0.12 -0.04 0.93 0.85 2v49H1 LEU 64 HD23 -0.03 -0.02 0.06 -0.04 0.89 0.86 2v49H1 HIS 65 H 0.09 0.69 -0.34 -0.55 8.41 8.30 2v49H1 HIS 65 HA -0.03 0.04 0.45 -0.75 4.63 4.33 2v49H1 HIS 65 HB2 -0.01 -0.05 -0.09 -0.04 3.26 3.07 2v49H1 HIS 65 HB3 0.01 0.15 -0.10 -0.04 3.20 3.21 2v49H1 HIS 65 HD2 0.02 -0.03 -0.34 -0.04 6.97 6.57 2v49H1 HIS 65 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 2v49H1 GLY 66 H -1.05 0.16 0.01 -0.55 8.43 7.00 2v49H1 GLY 66 HA2 -0.26 0.02 0.39 -0.51 4.01 3.64 2v49H1 GLY 66 HA3 0.03 0.27 0.45 -0.51 4.01 4.25 2v49H1 LEU 67 H -0.02 1.07 -0.73 -0.55 8.37 8.15 2v49H1 LEU 67 HA -0.02 -0.00 0.31 -0.75 4.35 3.88 2v49H1 LEU 67 HB2 -0.01 0.17 0.09 -0.04 1.64 1.84 2v49H1 LEU 67 HB3 -0.03 0.17 -0.03 -0.04 1.64 1.70 2v49H1 LEU 67 HG -0.03 -0.05 -0.27 -0.04 1.64 1.24 2v49H1 LEU 67 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 2v49H1 LEU 67 HD23 -0.02 0.00 0.01 -0.04 0.89 0.84 2v49H1 THR 68 H -0.10 0.10 -0.55 -0.55 8.28 7.18 2v49H1 THR 68 HA -0.06 0.08 0.33 -0.75 4.39 3.99 2v49H1 THR 68 HB -0.09 0.02 -0.13 -0.04 4.32 4.08 2v49H1 THR 68 HG23 -0.04 0.01 -0.03 -0.04 1.22 1.12 2v49H1 ARG 69 H -0.19 -0.17 -0.35 -0.55 8.46 7.20 2v49H1 ARG 69 HA -0.11 -0.00 0.30 -0.75 4.34 3.77 2v49H1 ARG 69 HB2 -0.18 -0.20 0.26 -0.04 1.90 1.74 2v49H1 ARG 69 HB3 -0.07 0.04 -0.02 -0.04 1.80 1.71 2v49H1 ARG 69 HG2 -0.05 0.03 0.07 -0.04 1.67 1.69 2v49H1 ARG 69 HG3 -0.14 -0.02 0.09 -0.04 1.67 1.56 2v49H1 ARG 69 HD2 0.07 0.02 0.05 -0.04 3.22 3.32 2v49H1 ARG 69 HD3 -0.05 -0.09 0.07 -0.04 3.22 3.11 2v49H1 THR 70 H -0.06 0.32 -0.88 -0.55 8.28 7.11 2v49H1 THR 70 HA -0.03 0.09 0.69 -0.75 4.39 4.38 2v49H1 THR 70 HB -0.03 -0.09 0.24 -0.04 4.32 4.40 2v49H1 THR 70 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.17 2v49H1 LEU 71 H -0.03 0.16 0.11 -0.55 8.37 8.06 2v49H1 LEU 71 HA -0.02 -0.00 0.41 -0.75 4.35 3.98 2v49H1 LEU 71 HB2 -0.04 0.08 -0.16 -0.04 1.64 1.48 2v49H1 LEU 71 HB3 -0.03 0.01 -0.01 -0.04 1.64 1.57 2v49H1 LEU 71 HG -0.02 -0.04 -0.00 -0.04 1.64 1.54 2v49H1 LEU 71 HD13 -0.02 0.08 0.14 -0.04 0.93 1.08 2v49H1 LEU 71 HD23 -0.03 -0.00 -0.45 -0.04 0.89 0.36 2v49H1 ILE 72 H -0.03 0.51 0.50 -0.55 8.25 8.68 2v49H1 ILE 72 HA -0.02 0.01 0.44 -0.75 4.18 3.86 2v49H1 ILE 72 HB -0.03 0.14 0.17 -0.04 1.89 2.13 2v49H1 ILE 72 HG12 -0.03 0.00 0.10 -0.04 1.49 1.52 2v49H1 ILE 72 HG13 -0.03 0.03 0.03 -0.04 1.21 1.19 2v49H1 ILE 72 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 2v49H1 ILE 72 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 2v49H1 ALA 73 H -0.03 0.65 -0.03 -0.55 8.40 8.45 2v49H1 ALA 73 HA -0.02 0.03 0.31 -0.75 4.34 3.90 2v49H1 ALA 73 HB3 -0.03 0.00 0.10 -0.04 1.41 1.45 2v49H1 ASN 74 H -0.02 0.03 -0.68 -0.55 8.53 7.31 2v49H1 ASN 74 HA -0.03 0.02 0.33 -0.75 4.76 4.33 2v49H1 ASN 74 HB2 -0.02 0.16 0.08 -0.04 2.88 3.06 2v49H1 ASN 74 HB3 -0.02 0.04 0.01 -0.04 2.79 2.78 2v49H1 ASN 74 HD21 -0.02 -0.00 -0.02 -0.04 7.03 6.95 2v49H1 ASN 74 HD22 -0.02 0.05 -0.02 -0.04 7.74 7.70 2v49H1 ALA 75 H -0.02 0.60 -0.05 -0.55 8.40 8.39 2v49H1 ALA 75 HA -0.02 -0.04 0.32 -0.75 4.34 3.85 2v49H1 ALA 75 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 2v49H1 VAL 76 H -0.02 0.37 -1.04 -0.55 8.24 7.00 2v49H1 VAL 76 HA -0.02 0.00 0.48 -0.75 4.13 3.84 2v49H1 VAL 76 HB -0.02 0.49 0.28 -0.04 2.12 2.82 2v49H1 VAL 76 HG13 -0.02 -0.03 -0.16 -0.04 0.97 0.72 2v49H1 VAL 76 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.79 2v49H1 LYS 77 H -0.03 0.43 0.21 -0.55 8.42 8.47 2v49H1 LYS 77 HA -0.05 0.07 0.31 -0.75 4.32 3.90 2v49H1 LYS 77 HB2 -0.04 0.01 0.06 -0.04 1.87 1.86 2v49H1 LYS 77 HB3 -0.05 0.01 0.01 -0.04 1.79 1.72 2v49H1 LYS 77 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.41 2v49H1 LYS 77 HG3 -0.03 0.21 0.12 -0.04 1.46 1.72 2v49H1 LYS 77 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.54 2v49H1 LYS 77 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 2v49H1 LYS 77 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.88 2v49H1 LYS 77 HE3 -0.02 -0.03 -0.27 -0.04 2.99 2.62 2v49H1 GLY 78 H -0.03 0.76 -0.43 -0.55 8.43 8.17 2v49H1 GLY 78 HA2 -0.03 0.25 0.32 -0.51 4.01 4.04 2v49H1 GLY 78 HA3 -0.02 -0.04 0.15 -0.51 4.01 3.60 2v49H1 VAL 79 H -0.02 0.45 -0.16 -0.55 8.24 7.96 2v49H1 VAL 79 HA -0.01 -0.06 0.62 -0.75 4.13 3.93 2v49H1 VAL 79 HB -0.01 -0.22 -0.02 -0.04 2.12 1.83 2v49H1 VAL 79 HG13 -0.00 0.11 0.00 -0.04 0.97 1.04 2v49H1 VAL 79 HG23 -0.02 0.07 0.09 -0.04 0.95 1.05 2v49H1 SER 80 H -0.04 0.83 -0.05 -0.55 8.46 8.66 2v49H1 SER 80 HA -0.04 -0.07 0.38 -0.75 4.49 4.01 2v49H1 SER 80 HB2 -0.03 -0.06 -0.02 -0.04 3.95 3.80 2v49H1 SER 80 HB3 -0.04 0.01 -0.05 -0.04 3.93 3.80 2v49H1 GLU 81 H -0.08 0.67 0.13 -0.55 8.60 8.78 2v49H1 GLU 81 HA -0.25 -0.09 0.33 -0.75 4.29 3.54 2v49H1 GLU 81 HB2 -0.10 0.13 -0.01 -0.04 2.09 2.07 2v49H1 GLU 81 HB3 -0.17 -0.07 0.10 -0.04 1.99 1.80 2v49H1 GLU 81 HG2 -0.06 -0.01 0.07 -0.04 2.34 2.30 2v49H1 GLU 81 HG3 -0.05 -0.02 -0.03 -0.04 2.34 2.19 2v49H1 GLY 82 H -0.35 0.17 -0.14 -0.55 8.43 7.57 2v49H1 GLY 82 HA2 -0.27 -0.04 0.43 -0.51 4.01 3.62 2v49H1 GLY 82 HA3 -0.15 0.08 0.05 -0.51 4.01 3.48 2v49H1 TYR 83 H -0.40 0.03 -0.06 -0.55 8.29 7.31 2v49H1 TYR 83 HA -0.03 0.18 0.86 -0.75 4.56 4.82 2v49H1 TYR 83 HB2 -0.02 -0.09 0.11 -0.04 3.06 3.01 2v49H1 TYR 83 HB3 -0.02 0.54 -0.00 -0.04 2.98 3.45 2v49H1 TYR 83 HD2 -0.01 0.09 -0.02 -0.04 7.15 7.16 2v49H1 TYR 83 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.81 2v49H1 SER 84 H 0.40 -0.04 0.17 -0.55 8.46 8.45 2v49H1 SER 84 HA 0.11 -0.04 0.24 -0.75 4.49 4.05 2v49H1 SER 84 HB2 0.07 -0.10 0.12 -0.04 3.95 4.00 2v49H1 SER 84 HB3 0.13 -0.07 -0.27 -0.04 3.93 3.68 2v49H1 LYS 85 H 0.02 -0.01 0.05 -0.55 8.42 7.92 2v49H1 LYS 85 HA -0.04 -0.01 0.37 -0.75 4.32 3.89 2v49H1 LYS 85 HB2 -0.02 0.52 0.75 -0.04 1.87 3.08 2v49H1 LYS 85 HB3 -0.01 -0.27 0.27 -0.04 1.79 1.73 2v49H1 LYS 85 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.38 2v49H1 LYS 85 HG3 -0.04 -0.06 -0.01 -0.04 1.46 1.31 2v49H1 LYS 85 HD2 -0.04 -0.06 -0.26 -0.04 1.69 1.28 2v49H1 LYS 85 HD3 -0.05 -0.07 -0.08 -0.04 1.68 1.44 2v49H1 LYS 85 HE2 0.00 -0.05 -0.22 -0.04 2.99 2.68 2v49H1 LYS 85 HE3 -0.04 0.07 -0.21 -0.04 2.99 2.77 2v49H1 GLU 86 H -0.00 0.07 0.22 -0.55 8.60 8.34 2v49H1 GLU 86 HA 0.05 0.16 0.94 -0.75 4.29 4.68 2v49H1 GLU 86 HB2 0.04 0.09 0.12 -0.04 2.09 2.30 2v49H1 GLU 86 HB3 0.03 -0.13 0.12 -0.04 1.99 1.96 2v49H1 GLU 86 HG2 0.05 0.26 -0.10 -0.04 2.34 2.51 2v49H1 GLU 86 HG3 0.03 -0.04 0.02 -0.04 2.34 2.31 2v49H1 LEU 87 H 0.07 0.26 0.47 -0.55 8.37 8.63 2v49H1 LEU 87 HA 0.16 0.32 1.18 -0.75 4.35 5.26 2v49H1 LEU 87 HB2 0.09 -0.02 0.16 -0.04 1.64 1.84 2v49H1 LEU 87 HB3 0.11 0.02 0.28 -0.04 1.64 2.01 2v49H1 LEU 87 HG 0.14 -0.06 -0.41 -0.04 1.64 1.26 2v49H1 LEU 87 HD13 0.11 -0.02 -0.11 -0.04 0.93 0.87 2v49H1 LEU 87 HD23 0.30 0.05 0.05 -0.04 0.89 1.25 2v49H1 LEU 88 H 0.13 0.49 0.30 -0.55 8.37 8.75 2v49H1 LEU 88 HA 0.06 0.12 0.73 -0.75 4.35 4.51 2v49H1 LEU 88 HB2 0.17 -0.10 -0.08 -0.04 1.64 1.59 2v49H1 LEU 88 HB3 0.04 -0.22 0.11 -0.04 1.64 1.54 2v49H1 LEU 88 HG -0.01 -0.05 -0.19 -0.04 1.64 1.35 2v49H1 LEU 88 HD13 0.02 0.06 -0.01 -0.04 0.93 0.96 2v49H1 LEU 88 HD23 0.11 -0.10 -0.87 -0.04 0.89 -0.02 2v49H1 ILE 89 H 0.08 -0.04 0.06 -0.55 8.25 7.80 2v49H1 ILE 89 HA 0.14 0.13 0.74 -0.75 4.18 4.43 2v49H1 ILE 89 HB 0.13 0.10 -0.06 -0.04 1.89 2.02 2v49H1 ILE 89 HG12 0.07 0.05 0.08 -0.04 1.49 1.65 2v49H1 ILE 89 HG13 0.06 0.03 0.09 -0.04 1.21 1.35 2v49H1 ILE 89 HG23 0.07 0.02 -0.17 -0.04 0.93 0.81 2v49H1 ILE 89 HD13 0.04 0.04 -0.01 -0.04 0.88 0.92 2v49H1 LYS 90 H 0.04 0.02 0.13 -0.55 8.42 8.05 2v49H1 LYS 90 HA -0.01 -0.08 0.44 -0.75 4.32 3.92 2v49H1 LYS 90 HB2 0.03 0.33 -0.18 -0.04 1.87 2.01 2v49H1 LYS 90 HB3 -0.05 -0.09 0.02 -0.04 1.79 1.62 2v49H1 LYS 90 HG2 -0.11 -0.10 -0.07 -0.04 1.46 1.14 2v49H1 LYS 90 HG3 -0.28 -0.02 -0.07 -0.04 1.46 1.05 2v49H1 LYS 90 HD2 -0.09 -0.01 0.03 -0.04 1.69 1.58 2v49H1 LYS 90 HD3 -0.05 0.02 0.08 -0.04 1.68 1.68 2v49H1 LYS 90 HE2 -0.08 -0.00 0.00 -0.04 2.99 2.87 2v49H1 LYS 90 HE3 -0.10 0.00 -0.01 -0.04 2.99 2.84 2v49H1 GLY 91 H -0.01 0.02 0.11 -0.55 8.43 8.01 2v49H1 GLY 91 HA2 -0.05 -0.05 0.32 -0.51 4.01 3.72 2v49H1 GLY 91 HA3 -0.22 0.28 0.86 -0.51 4.01 4.43 2v49H1 ILE 92 H 0.12 0.11 0.09 -0.55 8.25 8.02 2v49H1 ILE 92 HA 0.08 0.09 0.39 -0.75 4.18 3.98 2v49H1 ILE 92 HB 0.16 -0.03 0.21 -0.04 1.89 2.19 2v49H1 ILE 92 HG12 0.05 0.02 0.05 -0.04 1.49 1.58 2v49H1 ILE 92 HG13 0.07 -0.04 0.12 -0.04 1.21 1.31 2v49H1 ILE 92 HG23 0.06 0.03 0.03 -0.04 0.93 1.01 2v49H1 ILE 92 HD13 0.06 0.01 0.05 -0.04 0.88 0.96 2v49H1 GLY 93 H 0.12 0.09 0.04 -0.55 8.43 8.13 2v49H1 GLY 93 HA2 0.02 0.07 0.25 -0.51 4.01 3.84 2v49H1 GLY 93 HA3 -0.03 -0.04 0.30 -0.51 4.01 3.73 2v49H1 TYR 94 H 0.30 0.31 -1.47 -0.55 8.29 6.88 2v49H1 TYR 94 HA 0.01 0.33 0.90 -0.75 4.56 5.04 2v49H1 TYR 94 HB2 0.03 -0.01 -0.27 -0.04 3.06 2.76 2v49H1 TYR 94 HB3 0.02 0.13 -0.10 -0.04 2.98 2.99 2v49H1 TYR 94 HD2 0.02 -0.04 -0.21 -0.04 7.15 6.87 2v49H1 TYR 94 HE2 0.04 -0.02 0.01 -0.04 6.85 6.84 2v49H1 ARG 95 H -0.01 0.66 0.34 -0.55 8.46 8.90 2v49H1 ARG 95 HA 0.04 0.14 0.67 -0.75 4.34 4.44 2v49H1 ARG 95 HB2 0.01 0.12 0.10 -0.04 1.90 2.08 2v49H1 ARG 95 HB3 0.03 0.04 -0.17 -0.04 1.80 1.66 2v49H1 ARG 95 HG2 -0.00 -0.01 -0.25 -0.04 1.67 1.37 2v49H1 ARG 95 HG3 -0.02 -0.10 -0.13 -0.04 1.67 1.38 2v49H1 ARG 95 HD2 -0.01 0.02 -0.11 -0.04 3.22 3.09 2v49H1 ARG 95 HD3 0.00 -0.01 -0.10 -0.04 3.22 3.07 2v49H1 ALA 96 H 0.00 0.77 0.34 -0.55 8.40 8.97 2v49H1 ALA 96 HA -0.04 -0.05 1.05 -0.75 4.34 4.55 2v49H1 ALA 96 HB3 -0.03 0.03 -0.03 -0.04 1.41 1.34 2v49H1 ARG 97 H -0.06 0.24 0.09 -0.55 8.46 8.18 2v49H1 ARG 97 HA -0.03 0.22 0.82 -0.75 4.34 4.59 2v49H1 ARG 97 HB2 -0.06 -0.07 0.13 -0.04 1.90 1.86 2v49H1 ARG 97 HB3 -0.05 -0.17 0.26 -0.04 1.80 1.80 2v49H1 ARG 97 HG2 -0.03 0.05 0.01 -0.04 1.67 1.66 2v49H1 ARG 97 HG3 -0.04 -0.01 -0.12 -0.04 1.67 1.47 2v49H1 ARG 97 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.07 2v49H1 ARG 97 HD3 -0.04 0.00 0.01 -0.04 3.22 3.16 2v49H1 LEU 98 H -0.06 0.13 0.10 -0.55 8.37 8.00 2v49H1 LEU 98 HA -0.11 0.05 0.49 -0.75 4.35 4.02 2v49H1 LEU 98 HB2 -0.05 0.38 0.20 -0.04 1.64 2.13 2v49H1 LEU 98 HB3 -0.04 -0.10 -0.11 -0.04 1.64 1.36 2v49H1 LEU 98 HG -0.04 -0.06 -0.28 -0.04 1.64 1.23 2v49H1 LEU 98 HD13 -0.09 0.10 -0.18 -0.04 0.93 0.72 2v49H1 LEU 98 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 2v49H1 VAL 99 H -0.10 0.99 0.22 -0.55 8.24 8.80 2v49H1 VAL 99 HA -0.04 0.13 0.73 -0.75 4.13 4.20 2v49H1 VAL 99 HB -0.06 -0.02 -0.15 -0.04 2.12 1.84 2v49H1 VAL 99 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.76 2v49H1 VAL 99 HG23 -0.05 -0.02 -0.21 -0.04 0.95 0.63 2v49H1 GLY 100 H -0.02 0.13 0.09 -0.55 8.43 8.08 2v49H1 GLY 100 HA2 -0.01 0.03 0.39 -0.51 4.01 3.91 2v49H1 GLY 100 HA3 -0.01 -0.05 0.42 -0.51 4.01 3.87 2v49H1 ARG 101 H -0.00 -0.22 0.48 -0.55 8.46 8.16 2v49H1 ARG 101 HA 0.03 0.16 0.78 -0.75 4.34 4.56 2v49H1 ARG 101 HB2 0.06 -0.06 0.10 -0.04 1.90 1.96 2v49H1 ARG 101 HB3 0.10 0.00 0.13 -0.04 1.80 2.00 2v49H1 ARG 101 HG2 0.03 0.03 0.07 -0.04 1.67 1.76 2v49H1 ARG 101 HG3 0.02 -0.01 -0.32 -0.04 1.67 1.31 2v49H1 ARG 101 HD2 0.04 0.03 0.01 -0.04 3.22 3.25 2v49H1 ARG 101 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 2v49H1 ALA 102 H -0.04 -0.24 0.33 -0.55 8.40 7.91 2v49H1 ALA 102 HA -0.38 0.21 0.56 -0.75 4.34 3.97 2v49H1 ALA 102 HB3 -0.09 -0.03 -0.21 -0.04 1.41 1.04 2v49H1 LEU 103 H -0.60 0.35 0.15 -0.55 8.37 7.71 2v49H1 LEU 103 HA -0.22 0.02 0.95 -0.75 4.35 4.35 2v49H1 LEU 103 HB2 -0.20 0.14 -0.09 -0.04 1.64 1.45 2v49H1 LEU 103 HB3 -0.47 0.03 -0.20 -0.04 1.64 0.96 2v49H1 LEU 103 HG -0.18 0.03 -0.31 -0.04 1.64 1.15 2v49H1 LEU 103 HD13 -0.06 0.02 -0.16 -0.04 0.93 0.69 2v49H1 LEU 103 HD23 -0.68 -0.03 -0.01 -0.04 0.89 0.12 2v49H1 GLU 104 H -0.12 0.09 -0.01 -0.55 8.60 8.01 2v49H1 GLU 104 HA -0.11 0.51 0.84 -0.75 4.29 4.78 2v49H1 GLU 104 HB2 -0.09 -0.02 -0.09 -0.04 2.09 1.85 2v49H1 GLU 104 HB3 -0.08 -0.14 0.03 -0.04 1.99 1.77 2v49H1 GLU 104 HG2 -0.09 0.01 -0.13 -0.04 2.34 2.09 2v49H1 GLU 104 HG3 -0.10 0.05 -0.10 -0.04 2.34 2.15 2v49H1 LEU 105 H -0.10 0.14 0.17 -0.55 8.37 8.03 2v49H1 LEU 105 HA -0.07 0.10 0.76 -0.75 4.35 4.39 2v49H1 LEU 105 HB2 -0.07 0.10 -0.18 -0.04 1.64 1.45 2v49H1 LEU 105 HB3 -0.06 0.11 0.01 -0.04 1.64 1.67 2v49H1 LEU 105 HG -0.07 0.09 -0.16 -0.04 1.64 1.45 2v49H1 LEU 105 HD13 -0.08 -0.02 -0.49 -0.04 0.93 0.30 2v49H1 LEU 105 HD23 -0.10 -0.04 0.13 -0.04 0.89 0.85 2v49H1 THR 106 H -0.07 0.61 0.36 -0.55 8.28 8.63 2v49H1 THR 106 HA -0.10 0.03 0.78 -0.75 4.39 4.35 2v49H1 THR 106 HB -0.09 -0.04 0.11 -0.04 4.32 4.26 2v49H1 THR 106 HG23 -0.06 -0.02 0.00 -0.04 1.22 1.10 2v49H1 VAL 107 H -0.16 0.10 0.05 -0.55 8.24 7.69 2v49H1 VAL 107 HA -0.84 0.18 0.58 -0.75 4.13 3.30 2v49H1 VAL 107 HB -0.01 0.03 0.17 -0.04 2.12 2.27 2v49H1 VAL 107 HG13 -0.00 0.01 -0.35 -0.04 0.97 0.59 2v49H1 VAL 107 HG23 -0.28 -0.01 -0.05 -0.04 0.95 0.57 2v49H1 GLY 108 H -0.25 0.20 -0.08 -0.55 8.43 7.76 2v49H1 GLY 108 HA2 -0.09 -0.02 0.33 -0.51 4.01 3.72 2v49H1 GLY 108 HA3 -0.02 0.19 0.76 -0.51 4.01 4.43 2v49H1 PHE 109 H 0.53 0.32 -0.39 -0.55 8.34 8.25 2v49H1 PHE 109 HA -0.01 -0.02 0.34 -0.75 4.62 4.17 2v49H1 PHE 109 HB2 -0.04 -0.02 -0.03 -0.04 3.15 3.03 2v49H1 PHE 109 HB3 0.00 -0.00 -0.05 -0.04 3.06 2.97 2v49H1 PHE 109 HD2 -0.00 -0.02 0.05 -0.04 7.28 7.27 2v49H1 PHE 109 HE2 0.03 -0.01 0.06 -0.04 7.38 7.41 2v49H1 PHE 109 HZ 0.02 -0.02 0.04 -0.04 7.32 7.32 2v49H1 SER 110 H -0.03 0.09 0.16 -0.55 8.46 8.14 2v49H1 SER 110 HA 0.04 0.11 0.38 -0.75 4.49 4.26 2v49H1 SER 110 HB2 -0.02 -0.02 0.17 -0.04 3.95 4.04 2v49H1 SER 110 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 2v49H1 HIS 111 H 0.19 0.00 -1.02 -0.55 8.41 7.04 2v49H1 HIS 111 HA 0.02 0.11 0.65 -0.75 4.63 4.66 2v49H1 HIS 111 HB2 0.02 -0.03 -0.33 -0.04 3.26 2.88 2v49H1 HIS 111 HB3 0.05 -0.04 0.04 -0.04 3.20 3.21 2v49H1 HIS 111 HD2 0.02 -0.02 -0.03 -0.04 6.97 6.90 2v49H1 HIS 111 HE1 -0.00 -0.06 0.01 -0.04 7.75 7.65 2v49H1 PRO 112 HA -0.09 0.21 0.49 -0.51 4.44 4.55 2v49H1 PRO 112 HB2 -0.14 -0.13 -0.07 -0.04 2.28 1.90 2v49H1 PRO 112 HB3 -0.11 -0.00 -0.21 -0.04 2.02 1.66 2v49H1 PRO 112 HG2 -0.34 -0.00 -0.05 -0.04 2.03 1.59 2v49H1 PRO 112 HG3 -0.16 0.01 -0.02 -0.04 2.03 1.83 2v49H1 PRO 112 HD2 -0.29 0.09 0.17 -0.04 3.68 3.61 2v49H1 PRO 112 HD3 -0.09 0.14 0.08 -0.04 3.65 3.74 2v49H1 VAL 113 H -0.10 0.31 0.29 -0.55 8.24 8.19 2v49H1 VAL 113 HA -0.03 0.21 1.04 -0.75 4.13 4.60 2v49H1 VAL 113 HB -0.08 0.03 0.08 -0.04 2.12 2.12 2v49H1 VAL 113 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.66 2v49H1 VAL 113 HG23 -0.06 0.02 -0.01 -0.04 0.95 0.85 2v49H1 VAL 114 H -0.02 0.20 0.11 -0.55 8.24 7.98 2v49H1 VAL 114 HA -0.07 0.14 0.64 -0.75 4.13 4.09 2v49H1 VAL 114 HB 0.00 -0.02 0.22 -0.04 2.12 2.28 2v49H1 VAL 114 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 2v49H1 VAL 114 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.86 2v49H1 VAL 115 H -0.11 0.78 0.11 -0.55 8.24 8.47 2v49H1 VAL 115 HA 0.01 0.13 0.80 -0.75 4.13 4.31 2v49H1 VAL 115 HB -0.22 -0.09 0.20 -0.04 2.12 1.96 2v49H1 VAL 115 HG13 0.22 0.03 -0.09 -0.04 0.97 1.09 2v49H1 VAL 115 HG23 -0.04 0.04 -0.16 -0.04 0.95 0.75 2v49H1 GLU 116 H 0.03 0.24 0.03 -0.55 8.60 8.35 2v49H1 GLU 116 HA 0.04 -0.03 0.28 -0.75 4.29 3.82 2v49H1 GLU 116 HB2 0.03 -0.01 0.08 -0.04 2.09 2.15 2v49H1 GLU 116 HB3 0.06 -0.02 0.03 -0.04 1.99 2.02 2v49H1 GLU 116 HG2 0.06 0.10 -0.03 -0.04 2.34 2.43 2v49H1 GLU 116 HG3 0.03 -0.05 -0.03 -0.04 2.34 2.25 2v49H1 PRO 117 HA 0.43 0.23 0.67 -0.51 4.44 5.26 2v49H1 PRO 117 HB2 0.20 0.07 -0.02 -0.04 2.28 2.48 2v49H1 PRO 117 HB3 0.51 0.21 -0.29 -0.04 2.02 2.41 2v49H1 PRO 117 HG2 0.09 0.01 0.15 -0.04 2.03 2.23 2v49H1 PRO 117 HG3 0.09 -0.13 0.02 -0.04 2.03 1.97 2v49H1 PRO 117 HD2 0.06 0.04 0.17 -0.04 3.68 3.91 2v49H1 PRO 117 HD3 0.05 0.02 0.15 -0.04 3.65 3.83 2v49H1 PRO 118 HA 0.02 -0.02 0.49 -0.51 4.44 4.42 2v49H1 PRO 118 HB2 -0.03 0.05 -0.00 -0.04 2.28 2.26 2v49H1 PRO 118 HB3 0.00 0.00 0.05 -0.04 2.02 2.04 2v49H1 PRO 118 HG2 -0.13 -0.01 0.02 -0.04 2.03 1.87 2v49H1 PRO 118 HG3 -0.08 0.03 0.04 -0.04 2.03 1.98 2v49H1 PRO 118 HD2 -0.18 0.08 0.21 -0.04 3.68 3.75 2v49H1 PRO 118 HD3 0.08 0.34 0.19 -0.04 3.65 4.21 2v49H1 GLU 119 H -0.00 0.06 0.16 -0.55 8.60 8.27 2v49H1 GLU 119 HA -0.01 0.06 0.39 -0.75 4.29 3.98 2v49H1 GLU 119 HB2 0.00 0.02 0.16 -0.04 2.09 2.23 2v49H1 GLU 119 HB3 -0.00 -0.01 0.11 -0.04 1.99 2.04 2v49H1 GLU 119 HG2 -0.01 0.04 -0.16 -0.04 2.34 2.17 2v49H1 GLU 119 HG3 -0.00 -0.03 0.09 -0.04 2.34 2.36 2v49H1 GLY 120 H -0.01 0.13 0.15 -0.55 8.43 8.15 2v49H1 GLY 120 HA2 -0.01 -0.00 0.37 -0.51 4.01 3.86 2v49H1 GLY 120 HA3 -0.02 0.11 0.50 -0.51 4.01 4.09 2v49H1 ILE 121 H -0.06 0.40 -0.44 -0.55 8.25 7.60 2v49H1 ILE 121 HA -0.08 0.02 0.89 -0.75 4.18 4.25 2v49H1 ILE 121 HB -0.21 0.14 -0.09 -0.04 1.89 1.69 2v49H1 ILE 121 HG12 -0.08 -0.10 -0.35 -0.04 1.49 0.93 2v49H1 ILE 121 HG13 -0.07 0.15 -0.34 -0.04 1.21 0.90 2v49H1 ILE 121 HG23 -0.22 0.01 -0.24 -0.04 0.93 0.44 2v49H1 ILE 121 HD13 -0.10 0.00 -0.14 -0.04 0.88 0.60 2v49H1 THR 122 H -0.12 0.13 -0.19 -0.55 8.28 7.56 2v49H1 THR 122 HA -0.04 0.23 0.83 -0.75 4.39 4.65 2v49H1 THR 122 HB -0.17 -0.27 0.21 -0.04 4.32 4.05 2v49H1 THR 122 HG23 -0.08 0.05 -0.13 -0.04 1.22 1.02 2v49H1 PHE 123 H 0.11 0.25 0.13 -0.55 8.34 8.27 2v49H1 PHE 123 HA -0.03 0.06 0.57 -0.75 4.62 4.47 2v49H1 PHE 123 HB2 -0.02 -0.02 0.23 -0.04 3.15 3.30 2v49H1 PHE 123 HB3 -0.02 0.11 0.08 -0.04 3.06 3.19 2v49H1 PHE 123 HD2 -0.01 -0.02 -0.05 -0.04 7.28 7.16 2v49H1 PHE 123 HE2 -0.00 0.14 -0.15 -0.04 7.38 7.33 2v49H1 PHE 123 HZ -0.00 -0.03 -0.06 -0.04 7.32 7.18 2v49H1 GLU 124 H 0.16 0.39 0.30 -0.55 8.60 8.91 2v49H1 GLU 124 HA 0.05 0.14 1.06 -0.75 4.29 4.79 2v49H1 GLU 124 HB2 0.01 0.32 0.18 -0.04 2.09 2.56 2v49H1 GLU 124 HB3 0.00 -0.07 0.01 -0.04 1.99 1.89 2v49H1 GLU 124 HG2 -0.03 -0.06 -0.41 -0.04 2.34 1.80 2v49H1 GLU 124 HG3 -0.07 -0.08 -0.10 -0.04 2.34 2.04 2v49H1 VAL 125 H 0.01 0.10 0.05 -0.55 8.24 7.85 2v49H1 VAL 125 HA 0.02 0.23 0.95 -0.75 4.13 4.57 2v49H1 VAL 125 HB -0.02 -0.14 0.19 -0.04 2.12 2.11 2v49H1 VAL 125 HG13 -0.01 0.11 0.16 -0.04 0.97 1.18 2v49H1 VAL 125 HG23 -0.04 0.03 -0.15 -0.04 0.95 0.75 2v49H1 PRO 126 HA 0.00 0.08 0.56 -0.51 4.44 4.57 2v49H1 PRO 126 HB2 0.01 -0.01 0.19 -0.04 2.28 2.43 2v49H1 PRO 126 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 2v49H1 PRO 126 HG2 0.01 0.04 -0.06 -0.04 2.03 1.99 2v49H1 PRO 126 HG3 0.01 -0.02 -0.02 -0.04 2.03 1.96 2v49H1 PRO 126 HD2 0.02 0.22 -0.23 -0.04 3.68 3.65 2v49H1 PRO 126 HD3 0.01 -0.03 -0.17 -0.04 3.65 3.42 2v49H1 GLU 127 H 0.00 0.81 -0.19 -0.55 8.60 8.68 2v49H1 GLU 127 HA 0.00 -0.02 0.36 -0.75 4.29 3.88 2v49H1 GLU 127 HB2 0.01 0.15 -0.34 -0.04 2.09 1.87 2v49H1 GLU 127 HB3 0.01 -0.49 0.17 -0.04 1.99 1.64 2v49H1 GLU 127 HG2 0.01 0.43 0.46 -0.04 2.34 3.20 2v49H1 GLU 127 HG3 0.01 -0.08 0.12 -0.04 2.34 2.35 2v49H1 PRO 128 HA -0.00 0.40 0.81 -0.51 4.44 5.13 2v49H1 PRO 128 HB2 0.00 0.02 0.08 -0.04 2.28 2.34 2v49H1 PRO 128 HB3 0.00 -0.01 0.09 -0.04 2.02 2.07 2v49H1 PRO 128 HG2 0.01 0.05 0.04 -0.04 2.03 2.09 2v49H1 PRO 128 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 2v49H1 PRO 128 HD2 0.01 0.02 0.29 -0.04 3.68 3.96 2v49H1 PRO 128 HD3 0.00 0.12 0.19 -0.04 3.65 3.92 2v49H1 THR 129 H 0.01 -0.09 0.05 -0.55 8.28 7.71 2v49H1 THR 129 HA 0.03 0.25 0.95 -0.75 4.39 4.87 2v49H1 THR 129 HB 0.03 0.00 0.07 -0.04 4.32 4.39 2v49H1 THR 129 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 2v49H1 ARG 130 H 0.02 -0.12 0.03 -0.55 8.46 7.84 2v49H1 ARG 130 HA 0.04 0.22 0.61 -0.75 4.34 4.46 2v49H1 ARG 130 HB2 0.02 -0.06 0.10 -0.04 1.90 1.92 2v49H1 ARG 130 HB3 0.02 -0.04 0.05 -0.04 1.80 1.79 2v49H1 ARG 130 HG2 0.03 0.01 -0.35 -0.04 1.67 1.31 2v49H1 ARG 130 HG3 0.03 0.15 0.08 -0.04 1.67 1.90 2v49H1 ARG 130 HD2 0.02 0.04 -0.02 -0.04 3.22 3.21 2v49H1 ARG 130 HD3 0.02 -0.04 -0.07 -0.04 3.22 3.09 2v49H1 VAL 131 H 0.05 0.31 0.09 -0.55 8.24 8.15 2v49H1 VAL 131 HA 0.04 0.20 0.84 -0.75 4.13 4.45 2v49H1 VAL 131 HB 0.06 0.00 -0.07 -0.04 2.12 2.07 2v49H1 VAL 131 HG13 0.10 0.01 -0.23 -0.04 0.97 0.81 2v49H1 VAL 131 HG23 0.02 0.01 -0.29 -0.04 0.95 0.65 2v49H1 ARG 132 H 0.06 0.64 0.29 -0.55 8.46 8.90 2v49H1 ARG 132 HA 0.05 0.49 0.93 -0.75 4.34 5.06 2v49H1 ARG 132 HB2 0.02 -0.13 -0.30 -0.04 1.90 1.46 2v49H1 ARG 132 HB3 0.04 -0.08 -0.05 -0.04 1.80 1.66 2v49H1 ARG 132 HG2 0.02 0.01 -0.12 -0.04 1.67 1.54 2v49H1 ARG 132 HG3 0.00 -0.04 -0.20 -0.04 1.67 1.39 2v49H1 ARG 132 HD2 0.02 -0.07 -0.12 -0.04 3.22 3.01 2v49H1 ARG 132 HD3 0.03 0.01 -0.11 -0.04 3.22 3.10 2v49H1 VAL 133 H 0.01 0.60 0.24 -0.55 8.24 8.53 2v49H1 VAL 133 HA -0.03 0.17 1.19 -0.75 4.13 4.71 2v49H1 VAL 133 HB -0.06 -0.01 0.03 -0.04 2.12 2.04 2v49H1 VAL 133 HG13 -0.18 0.06 -0.35 -0.04 0.97 0.46 2v49H1 VAL 133 HG23 -0.09 -0.01 -0.08 -0.04 0.95 0.72 2v49H1 SER 134 H -0.15 0.31 0.16 -0.55 8.46 8.23 2v49H1 SER 134 HA -0.19 -0.14 0.66 -0.75 4.49 4.06 2v49H1 SER 134 HB2 -0.37 -0.07 0.26 -0.04 3.95 3.74 2v49H1 SER 134 HB3 -1.20 0.03 0.20 -0.04 3.93 2.92 2v49H1 GLY 135 H -0.16 0.07 0.14 -0.55 8.43 7.94 2v49H1 GLY 135 HA2 -0.03 0.12 0.48 -0.51 4.01 4.08 2v49H1 GLY 135 HA3 -0.04 0.13 0.70 -0.51 4.01 4.29 2v49H1 ILE 136 H 0.02 0.41 0.20 -0.55 8.25 8.33 2v49H1 ILE 136 HA 0.07 0.31 0.89 -0.75 4.18 4.69 2v49H1 ILE 136 HB 0.02 -0.02 0.09 -0.04 1.89 1.94 2v49H1 ILE 136 HG12 0.05 -0.01 -0.00 -0.04 1.49 1.49 2v49H1 ILE 136 HG13 0.09 -0.06 -0.14 -0.04 1.21 1.06 2v49H1 ILE 136 HG23 0.03 0.04 -0.20 -0.04 0.93 0.75 2v49H1 ILE 136 HD13 0.02 0.03 0.15 -0.04 0.88 1.03 2v49H1 ASP 137 H 0.02 0.35 -0.05 -0.55 8.40 8.17 2v49H1 ASP 137 HA -0.00 0.12 0.35 -0.75 4.63 4.34 2v49H1 ASP 137 HB2 -0.01 0.56 0.11 -0.04 2.71 3.33 2v49H1 ASP 137 HB3 -0.01 -0.48 0.02 -0.04 2.70 2.19 2v49H1 LYS 138 H -0.01 -0.08 0.07 -0.55 8.42 7.85 2v49H1 LYS 138 HA -0.01 0.04 0.43 -0.75 4.32 4.03 2v49H1 LYS 138 HB2 -0.01 0.24 0.56 -0.04 1.87 2.61 2v49H1 LYS 138 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.80 2v49H1 LYS 138 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 2v49H1 LYS 138 HG3 -0.00 -0.06 -0.41 -0.04 1.46 0.94 2v49H1 LYS 138 HD2 -0.02 0.04 0.02 -0.04 1.69 1.69 2v49H1 LYS 138 HD3 -0.02 -0.08 0.00 -0.04 1.68 1.54 2v49H1 LYS 138 HE2 -0.02 0.01 -0.12 -0.04 2.99 2.82 2v49H1 LYS 138 HE3 -0.02 0.18 -0.09 -0.04 2.99 3.01 2v49H1 GLN 139 H -0.01 0.28 -0.26 -0.55 8.47 7.94 2v49H1 GLN 139 HA -0.01 0.13 0.43 -0.75 4.36 4.16 2v49H1 GLN 139 HB2 -0.01 0.04 0.06 -0.04 2.15 2.20 2v49H1 GLN 139 HB3 -0.01 0.01 -0.00 -0.04 2.02 1.97 2v49H1 GLN 139 HG2 -0.01 0.03 0.02 -0.04 2.40 2.40 2v49H1 GLN 139 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.32 2v49H1 GLN 139 HE21 -0.00 0.01 0.06 -0.04 6.97 7.00 2v49H1 GLN 139 HE22 -0.01 0.01 0.10 -0.04 7.69 7.75 2v49H1 LYS 140 H -0.02 -0.32 -0.44 -0.55 8.42 7.08 2v49H1 LYS 140 HA -0.02 0.23 0.77 -0.75 4.32 4.54 2v49H1 LYS 140 HB2 -0.02 -0.09 -0.04 -0.04 1.87 1.68 2v49H1 LYS 140 HB3 -0.04 0.11 -0.09 -0.04 1.79 1.73 2v49H1 LYS 140 HG2 -0.02 0.06 -0.06 -0.04 1.46 1.40 2v49H1 LYS 140 HG3 -0.02 -0.09 -0.23 -0.04 1.46 1.08 2v49H1 LYS 140 HD2 -0.02 0.03 -0.04 -0.04 1.69 1.63 2v49H1 LYS 140 HD3 -0.02 0.09 -0.05 -0.04 1.68 1.66 2v49H1 LYS 140 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 2v49H1 LYS 140 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2v49H1 VAL 141 H -0.02 -0.46 -0.08 -0.55 8.24 7.12 2v49H1 VAL 141 HA -0.06 0.19 0.33 -0.75 4.13 3.84 2v49H1 VAL 141 HB -0.01 -0.25 0.27 -0.04 2.12 2.09 2v49H1 VAL 141 HG13 -0.01 0.08 -0.01 -0.04 0.97 0.99 2v49H1 VAL 141 HG23 -0.00 -0.11 -0.05 -0.04 0.95 0.74 2v49H1 GLY 142 H -0.03 0.11 0.12 -0.55 8.43 8.09 2v49H1 GLY 142 HA2 -0.05 0.07 0.32 -0.51 4.01 3.83 2v49H1 GLY 142 HA3 -0.04 0.04 0.29 -0.51 4.01 3.79 2v49H1 GLN 143 H -0.02 0.12 -0.75 -0.55 8.47 7.28 2v49H1 GLN 143 HA 0.01 -0.01 0.28 -0.75 4.36 3.89 2v49H1 GLN 143 HB2 -0.01 0.05 -0.36 -0.04 2.15 1.78 2v49H1 GLN 143 HB3 -0.01 0.08 -0.04 -0.04 2.02 2.01 2v49H1 GLN 143 HG2 0.00 -0.05 0.03 -0.04 2.40 2.34 2v49H1 GLN 143 HG3 -0.00 0.06 0.05 -0.04 2.39 2.46 2v49H1 GLN 143 HE21 0.01 -0.06 -0.06 -0.04 6.97 6.82 2v49H1 GLN 143 HE22 0.00 0.03 -0.03 -0.04 7.69 7.65 2v49H1 VAL 144 H -0.02 0.64 -0.14 -0.55 8.24 8.17 2v49H1 VAL 144 HA 0.00 -0.12 0.27 -0.75 4.13 3.53 2v49H1 VAL 144 HB -0.08 0.18 0.05 -0.04 2.12 2.24 2v49H1 VAL 144 HG13 -0.07 -0.04 0.01 -0.04 0.97 0.83 2v49H1 VAL 144 HG23 -0.07 0.06 0.08 -0.04 0.95 0.98 2v49H1 ALA 145 H 0.04 0.65 -0.91 -0.55 8.40 7.63 2v49H1 ALA 145 HA 0.15 0.00 0.31 -0.75 4.34 4.05 2v49H1 ALA 145 HB3 0.30 -0.03 0.10 -0.04 1.41 1.74 2v49H1 ALA 146 H 0.07 0.61 -0.11 -0.55 8.40 8.42 2v49H1 ALA 146 HA 0.03 -0.01 0.29 -0.75 4.34 3.90 2v49H1 ALA 146 HB3 0.03 -0.03 0.10 -0.04 1.41 1.46 2v49H1 ASN 147 H 0.03 0.08 -0.05 -0.55 8.53 8.04 2v49H1 ASN 147 HA 0.03 -0.05 0.29 -0.75 4.76 4.27 2v49H1 ASN 147 HB2 0.06 0.16 0.07 -0.04 2.88 3.12 2v49H1 ASN 147 HB3 0.07 0.02 -0.03 -0.04 2.79 2.81 2v49H1 ASN 147 HD21 0.02 -0.02 0.01 -0.04 7.03 7.01 2v49H1 ASN 147 HD22 0.02 -0.05 0.08 -0.04 7.74 7.75 2v49H1 ILE 148 H 0.07 0.37 -0.46 -0.55 8.25 7.68 2v49H1 ILE 148 HA 0.06 -0.05 0.27 -0.75 4.18 3.70 2v49H1 ILE 148 HB 0.09 -0.05 0.14 -0.04 1.89 2.03 2v49H1 ILE 148 HG12 0.09 0.60 0.05 -0.04 1.49 2.19 2v49H1 ILE 148 HG13 0.12 -0.08 -0.11 -0.04 1.21 1.10 2v49H1 ILE 148 HG23 0.11 -0.01 -0.13 -0.04 0.93 0.85 2v49H1 ILE 148 HD13 0.21 -0.08 -0.09 -0.04 0.88 0.87 2v49H1 ARG 149 H 0.04 0.55 0.18 -0.55 8.46 8.68 2v49H1 ARG 149 HA -0.07 0.01 0.22 -0.75 4.34 3.74 2v49H1 ARG 149 HB2 -0.13 -0.04 0.05 -0.04 1.90 1.74 2v49H1 ARG 149 HB3 -0.08 -0.05 0.06 -0.04 1.80 1.69 2v49H1 ARG 149 HG2 -0.17 -0.06 -0.24 -0.04 1.67 1.16 2v49H1 ARG 149 HG3 -0.22 0.11 -0.10 -0.04 1.67 1.42 2v49H1 ARG 149 HD2 -0.75 -0.03 -0.08 -0.04 3.22 2.32 2v49H1 ARG 149 HD3 -0.37 -0.06 -0.06 -0.04 3.22 2.68 2v49H1 ALA 150 H -0.02 0.82 -0.29 -0.55 8.40 8.36 2v49H1 ALA 150 HA -0.04 -0.13 0.22 -0.75 4.34 3.64 2v49H1 ALA 150 HB3 -0.00 0.04 -0.17 -0.04 1.41 1.23 2v49H1 ILE 151 H -0.04 0.46 -0.06 -0.55 8.25 8.06 2v49H1 ILE 151 HA -0.10 -0.13 0.29 -0.75 4.18 3.48 2v49H1 ILE 151 HB -0.11 0.11 -0.05 -0.04 1.89 1.80 2v49H1 ILE 151 HG12 -0.03 0.50 0.21 -0.04 1.49 2.12 2v49H1 ILE 151 HG13 -0.04 -0.15 0.01 -0.04 1.21 0.98 2v49H1 ILE 151 HG23 -0.22 -0.06 0.07 -0.04 0.93 0.68 2v49H1 ILE 151 HD13 -0.02 -0.10 0.04 -0.04 0.88 0.76 2v49H1 ARG 152 H -0.08 0.65 -0.81 -0.55 8.46 7.66 2v49H1 ARG 152 HA -0.06 -0.11 0.50 -0.75 4.34 3.91 2v49H1 ARG 152 HB2 -0.16 -0.01 -0.37 -0.04 1.90 1.33 2v49H1 ARG 152 HB3 -0.02 -0.02 0.13 -0.04 1.80 1.85 2v49H1 ARG 152 HG2 0.19 -0.06 0.11 -0.04 1.67 1.87 2v49H1 ARG 152 HG3 0.08 0.03 0.13 -0.04 1.67 1.87 2v49H1 ARG 152 HD2 -0.04 -0.04 0.22 -0.04 3.22 3.32 2v49H1 ARG 152 HD3 -0.58 0.10 0.25 -0.04 3.22 2.95 2v49H1 LYS 153 H -0.05 0.04 0.17 -0.55 8.42 8.02 2v49H1 LYS 153 HA -0.16 0.04 0.35 -0.75 4.32 3.79 2v49H1 LYS 153 HB2 -0.11 -0.08 0.15 -0.04 1.87 1.79 2v49H1 LYS 153 HB3 -0.07 -0.02 0.14 -0.04 1.79 1.80 2v49H1 LYS 153 HG2 -0.08 0.15 -0.26 -0.04 1.46 1.24 2v49H1 LYS 153 HG3 -0.04 -0.11 -0.04 -0.04 1.46 1.22 2v49H1 LYS 153 HD2 0.00 -0.03 0.05 -0.04 1.69 1.66 2v49H1 LYS 153 HD3 -0.03 -0.07 -0.05 -0.04 1.68 1.49 2v49H1 LYS 153 HE2 -0.01 0.26 -0.11 -0.04 2.99 3.09 2v49H1 LYS 153 HE3 0.01 -0.11 -0.06 -0.04 2.99 2.79 2v49H1 PRO 154 HA -0.50 0.24 0.59 -0.51 4.44 4.26 2v49H1 PRO 154 HB2 -0.30 -0.34 0.20 -0.04 2.28 1.79 2v49H1 PRO 154 HB3 -1.04 0.14 0.12 -0.04 2.02 1.19 2v49H1 PRO 154 HG2 -0.15 -0.00 -0.01 -0.04 2.03 1.82 2v49H1 PRO 154 HG3 -0.21 -0.02 0.08 -0.04 2.03 1.84 2v49H1 PRO 154 HD2 -0.17 0.02 0.19 -0.04 3.68 3.68 2v49H1 PRO 154 HD3 -0.32 0.19 0.18 -0.04 3.65 3.66 2v49H1 SER 155 H -0.03 0.00 -0.00 -0.55 8.46 7.88 2v49H1 SER 155 HA 0.08 -0.06 0.05 -0.75 4.49 3.81 2v49H1 SER 155 HB2 -0.03 0.03 -0.02 -0.04 3.95 3.89 2v49H1 SER 155 HB3 -0.03 0.08 -0.20 -0.04 3.93 3.74 2v49H1 ALA 156 H 0.04 -0.00 -0.06 -0.55 8.40 7.83 2v49H1 ALA 156 HA 0.05 0.04 0.29 -0.75 4.34 3.96 2v49H1 ALA 156 HB3 0.05 0.15 0.11 -0.04 1.41 1.68 2v49H1 TYR 157 H 0.07 0.16 0.10 -0.55 8.29 8.07 2v49H1 TYR 157 HA -0.06 0.10 0.39 -0.75 4.56 4.24 2v49H1 TYR 157 HB2 -0.00 -0.10 -0.05 -0.04 3.06 2.87 2v49H1 TYR 157 HB3 0.03 0.20 0.38 -0.04 2.98 3.55 2v49H1 TYR 157 HD2 -0.03 0.28 0.10 -0.04 7.15 7.47 2v49H1 TYR 157 HE2 0.01 -0.04 0.03 -0.04 6.85 6.81 2v49H1 HIS 158 H 0.14 0.99 -1.75 -0.55 8.41 7.24 2v49H1 HIS 158 HA 0.07 -0.12 0.19 -0.75 4.63 4.02 2v49H1 HIS 158 HB2 -0.10 -0.01 -0.36 -0.04 3.26 2.76 2v49H1 HIS 158 HB3 -0.05 -0.05 -0.13 -0.04 3.20 2.93 2v49H1 HIS 158 HD2 0.06 -0.28 0.08 -0.04 6.97 6.78 2v49H1 HIS 158 HE1 0.03 -0.14 -0.35 -0.04 7.75 7.24 2v49H1 GLU 159 H 0.34 0.03 -0.02 -0.55 8.60 8.40 2v49H1 GLU 159 HA 0.13 -0.02 0.33 -0.75 4.29 3.97 2v49H1 GLU 159 HB2 -0.02 -0.06 -0.26 -0.04 2.09 1.71 2v49H1 GLU 159 HB3 -0.01 0.07 -0.02 -0.04 1.99 1.99 2v49H1 GLU 159 HG2 -0.06 -0.04 -0.05 -0.04 2.34 2.15 2v49H1 GLU 159 HG3 -0.05 0.02 -0.08 -0.04 2.34 2.19 2v49H1 LYS 160 H 0.11 0.23 0.07 -0.55 8.42 8.28 2v49H1 LYS 160 HA -0.32 0.03 0.21 -0.75 4.32 3.49 2v49H1 LYS 160 HB2 -0.06 0.13 -0.24 -0.04 1.87 1.66 2v49H1 LYS 160 HB3 -0.28 -0.23 0.24 -0.04 1.79 1.48 2v49H1 LYS 160 HG2 -0.10 0.15 0.18 -0.04 1.46 1.65 2v49H1 LYS 160 HG3 -0.06 -0.05 0.14 -0.04 1.46 1.44 2v49H1 LYS 160 HD2 -0.97 0.05 0.10 -0.04 1.69 0.83 2v49H1 LYS 160 HD3 -0.45 -0.12 0.08 -0.04 1.68 1.15 2v49H1 LYS 160 HE2 0.11 0.03 0.05 -0.04 2.99 3.13 2v49H1 LYS 160 HE3 0.20 -0.16 0.03 -0.04 2.99 3.03 2v49H1 GLY 161 H -0.32 -0.03 0.13 -0.55 8.43 7.67 2v49H1 GLY 161 HA2 -0.02 -0.04 0.39 -0.51 4.01 3.83 2v49H1 GLY 161 HA3 -0.16 0.20 0.56 -0.51 4.01 4.11 2v49H1 ILE 162 H -0.29 0.33 0.12 -0.55 8.25 7.86 2v49H1 ILE 162 HA 0.14 0.10 0.70 -0.75 4.18 4.37 2v49H1 ILE 162 HB 0.03 0.05 0.07 -0.04 1.89 2.00 2v49H1 ILE 162 HG12 -0.06 0.05 -0.09 -0.04 1.49 1.35 2v49H1 ILE 162 HG13 -0.15 0.18 0.06 -0.04 1.21 1.25 2v49H1 ILE 162 HG23 0.02 0.03 -0.20 -0.04 0.93 0.74 2v49H1 ILE 162 HD13 -0.10 -0.08 -0.54 -0.04 0.88 0.12 2v49H1 TYR 163 H 0.25 0.12 -0.08 -0.55 8.29 8.04 2v49H1 TYR 163 HA -0.10 0.22 0.86 -0.75 4.56 4.78 2v49H1 TYR 163 HB2 0.02 -0.02 -0.19 -0.04 3.06 2.83 2v49H1 TYR 163 HB3 0.00 -0.18 -0.00 -0.04 2.98 2.76 2v49H1 TYR 163 HD2 -0.01 -0.07 -0.28 -0.04 7.15 6.76 2v49H1 TYR 163 HE2 -0.01 0.29 -0.06 -0.04 6.85 7.03 2v49H1 TYR 164 H 0.17 0.02 0.13 -0.55 8.29 8.07 2v49H1 TYR 164 HA 0.06 0.30 0.73 -0.75 4.56 4.90 2v49H1 TYR 164 HB2 0.07 -0.26 0.25 -0.04 3.06 3.07 2v49H1 TYR 164 HB3 0.04 0.07 0.02 -0.04 2.98 3.08 2v49H1 TYR 164 HD2 0.03 0.05 0.05 -0.04 7.15 7.24 2v49H1 TYR 164 HE2 0.01 0.00 0.00 -0.04 6.85 6.83 2v49H1 ALA 165 H 0.23 -0.63 0.22 -0.55 8.40 7.66 2v49H1 ALA 165 HA 0.08 0.05 0.17 -0.75 4.34 3.89 2v49H1 ALA 165 HB3 0.07 0.09 0.07 -0.04 1.41 1.59 2v49H1 GLY 166 H 0.20 -0.48 0.16 -0.55 8.43 7.76 2v49H1 GLY 166 HA2 0.08 0.15 0.48 -0.51 4.01 4.21 2v49H1 GLY 166 HA3 0.13 -0.02 0.44 -0.51 4.01 4.06 2v49H1 GLU 167 H 0.10 0.19 0.19 -0.55 8.60 8.53 2v49H1 GLU 167 HA 0.04 0.23 0.86 -0.75 4.29 4.66 2v49H1 GLU 167 HB2 0.05 -0.04 0.06 -0.04 2.09 2.12 2v49H1 GLU 167 HB3 0.04 0.09 0.08 -0.04 1.99 2.16 2v49H1 GLU 167 HG2 0.03 0.14 -0.08 -0.04 2.34 2.38 2v49H1 GLU 167 HG3 0.04 -0.12 -0.37 -0.04 2.34 1.85 2v49H1 PRO 168 HA 0.21 0.12 0.61 -0.51 4.44 4.86 2v49H1 PRO 168 HB2 0.42 0.03 0.07 -0.04 2.28 2.75 2v49H1 PRO 168 HB3 0.08 0.01 0.05 -0.04 2.02 2.12 2v49H1 PRO 168 HG2 0.09 0.04 -0.08 -0.04 2.03 2.03 2v49H1 PRO 168 HG3 -0.04 0.04 0.01 -0.04 2.03 1.99 2v49H1 PRO 168 HD2 0.02 0.10 0.19 -0.04 3.68 3.95 2v49H1 PRO 168 HD3 -0.03 0.14 0.09 -0.04 3.65 3.81 2v49H1 VAL 169 H 0.14 0.22 0.16 -0.55 8.24 8.20 2v49H1 VAL 169 HA 0.09 0.09 0.77 -0.75 4.13 4.34 2v49H1 VAL 169 HB 0.04 0.04 -0.16 -0.04 2.12 1.99 2v49H1 VAL 169 HG13 -0.03 -0.00 0.02 -0.04 0.97 0.91 2v49H1 VAL 169 HG23 0.01 0.02 -0.04 -0.04 0.95 0.90 2v49H1 ARG 170 H 0.11 0.04 0.05 -0.55 8.46 8.11 2v49H1 ARG 170 HA -0.43 0.10 0.45 -0.75 4.34 3.71 2v49H1 ARG 170 HB2 0.22 -0.02 0.08 -0.04 1.90 2.14 2v49H1 ARG 170 HB3 0.29 -0.12 0.05 -0.04 1.80 1.98 2v49H1 ARG 170 HG2 0.10 0.19 0.08 -0.04 1.67 1.99 2v49H1 ARG 170 HG3 0.12 -0.07 0.05 -0.04 1.67 1.72 2v49H1 ARG 170 HD2 0.13 -0.07 0.08 -0.04 3.22 3.32 2v49H1 ARG 170 HD3 0.07 -0.02 0.05 -0.04 3.22 3.28