============================================================================= 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. PHE 8 1.000 -173.764 14.929 -13.646 -99.200 -91.000 HIS 12 0.900 -171.937 8.269 -20.843 -99.200 -91.000 TRP 32 1.040 -163.087 5.354 -20.265 -99.200 -91.000 TRP6 32 1.020 -164.453 4.087 -21.709 -99.200 -91.000 PHE 39 1.000 -179.125 7.295 -8.993 -99.200 -91.000 HIS 50 0.900 -159.594 4.227 -18.503 -99.200 -91.000 HIS 55 0.900 -162.319 0.331 -19.010 -99.200 -91.000 PHE 59 1.000 -170.430 -8.483 -7.189 -99.200 -91.000 HIS 67 0.900 -169.074 6.301 -0.196 -99.200 -91.000 PHE 72 1.000 -166.033 2.102 -4.022 -99.200 -91.000 TYR 78 0.840 -148.104 2.762 -1.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1mS1 ARG 2 HA -0.01 -0.01 0.13 -0.75 4.34 3.70 3i1mS1 ARG 2 HB2 -0.03 0.00 0.10 -0.04 1.90 1.93 3i1mS1 ARG 2 HB3 -0.03 -0.00 0.05 -0.04 1.80 1.79 3i1mS1 ARG 2 HG2 -0.03 -0.04 -0.02 -0.04 1.67 1.54 3i1mS1 ARG 2 HG3 -0.04 -0.01 -0.15 -0.04 1.67 1.43 3i1mS1 ARG 2 HD2 -0.09 0.00 -0.02 -0.04 3.22 3.07 3i1mS1 ARG 2 HD3 -0.06 -0.00 -0.00 -0.04 3.22 3.11 3i1mS1 SER 3 H -0.01 0.13 -0.06 -0.55 8.46 7.97 3i1mS1 SER 3 HA -0.01 0.11 0.50 -0.75 4.49 4.33 3i1mS1 SER 3 HB2 -0.01 -0.13 0.03 -0.04 3.95 3.81 3i1mS1 SER 3 HB3 -0.01 -0.00 0.05 -0.04 3.93 3.93 3i1mS1 LEU 4 H 0.01 0.15 0.08 -0.55 8.37 8.05 3i1mS1 LEU 4 HA -0.01 0.04 0.08 -0.75 4.35 3.71 3i1mS1 LEU 4 HB2 0.04 -0.05 -0.07 -0.04 1.64 1.51 3i1mS1 LEU 4 HB3 0.04 0.30 -0.07 -0.04 1.64 1.87 3i1mS1 LEU 4 HG 0.01 -0.00 0.03 -0.04 1.64 1.63 3i1mS1 LEU 4 HD13 0.03 -0.02 0.06 -0.04 0.93 0.96 3i1mS1 LEU 4 HD23 0.14 0.00 0.02 -0.04 0.89 1.01 3i1mS1 LYS 5 H 0.00 0.00 -0.42 -0.55 8.42 7.45 3i1mS1 LYS 5 HA 0.00 -0.01 0.32 -0.75 4.32 3.88 3i1mS1 LYS 5 HB2 0.00 -0.09 0.29 -0.04 1.87 2.03 3i1mS1 LYS 5 HB3 0.00 -0.05 0.05 -0.04 1.79 1.75 3i1mS1 LYS 5 HG2 -0.00 -0.07 -0.02 -0.04 1.46 1.32 3i1mS1 LYS 5 HG3 -0.00 0.53 -0.12 -0.04 1.46 1.82 3i1mS1 LYS 5 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.56 3i1mS1 LYS 5 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.54 3i1mS1 LYS 5 HE2 -0.01 -0.02 -0.19 -0.04 2.99 2.73 3i1mS1 LYS 5 HE3 -0.01 0.24 -0.05 -0.04 2.99 3.14 3i1mS1 LYS 6 H 0.01 0.37 0.34 -0.55 8.42 8.58 3i1mS1 LYS 6 HA 0.01 0.07 0.77 -0.75 4.32 4.42 3i1mS1 LYS 6 HB2 0.01 0.03 0.25 -0.04 1.87 2.11 3i1mS1 LYS 6 HB3 0.02 -0.01 0.16 -0.04 1.79 1.92 3i1mS1 LYS 6 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.31 3i1mS1 LYS 6 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 3i1mS1 LYS 6 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 3i1mS1 LYS 6 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 3i1mS1 LYS 6 HE2 0.01 0.05 0.11 -0.04 2.99 3.12 3i1mS1 LYS 6 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 3i1mS1 GLY 7 H 0.03 0.17 -0.12 -0.55 8.43 7.97 3i1mS1 GLY 7 HA2 0.05 -0.01 0.36 -0.51 4.01 3.90 3i1mS1 GLY 7 HA3 0.06 0.15 0.69 -0.51 4.01 4.40 3i1mS1 PRO 8 HA 0.11 0.04 0.47 -0.51 4.44 4.55 3i1mS1 PRO 8 HB2 0.21 0.02 -0.10 -0.04 2.28 2.37 3i1mS1 PRO 8 HB3 0.11 0.06 0.07 -0.04 2.02 2.23 3i1mS1 PRO 8 HG2 -0.04 0.05 0.02 -0.04 2.03 2.02 3i1mS1 PRO 8 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 3i1mS1 PRO 8 HD2 0.06 0.10 0.15 -0.04 3.68 3.95 3i1mS1 PRO 8 HD3 0.02 0.07 0.13 -0.04 3.65 3.83 3i1mS1 PHE 9 H 0.21 0.17 0.17 -0.55 8.34 8.34 3i1mS1 PHE 9 HA 0.04 0.22 0.97 -0.75 4.62 5.10 3i1mS1 PHE 9 HB2 0.02 0.10 -0.12 -0.04 3.15 3.11 3i1mS1 PHE 9 HB3 0.02 0.00 0.09 -0.04 3.06 3.12 3i1mS1 PHE 9 HD2 0.01 0.09 -0.09 -0.04 7.28 7.25 3i1mS1 PHE 9 HE2 -0.00 -0.04 -0.08 -0.04 7.38 7.21 3i1mS1 PHE 9 HZ -0.01 -0.06 -0.07 -0.04 7.32 7.14 3i1mS1 ILE 10 H -0.63 0.34 0.14 -0.55 8.25 7.56 3i1mS1 ILE 10 HA -0.32 0.04 0.37 -0.75 4.18 3.52 3i1mS1 ILE 10 HB -0.27 -0.08 0.07 -0.04 1.89 1.57 3i1mS1 ILE 10 HG12 -0.44 -0.00 -0.07 -0.04 1.49 0.94 3i1mS1 ILE 10 HG13 -0.39 0.13 -0.48 -0.04 1.21 0.42 3i1mS1 ILE 10 HG23 -0.18 -0.03 -0.21 -0.04 0.93 0.48 3i1mS1 ILE 10 HD13 -0.51 -0.01 -0.10 -0.04 0.88 0.21 3i1mS1 ASP 11 H -0.30 0.06 0.06 -0.55 8.40 7.67 3i1mS1 ASP 11 HA -0.38 0.14 0.47 -0.75 4.63 4.11 3i1mS1 ASP 11 HB2 -0.30 -0.02 0.11 -0.04 2.71 2.46 3i1mS1 ASP 11 HB3 -0.98 -0.13 0.04 -0.04 2.70 1.58 3i1mS1 LEU 12 H -0.27 0.16 0.20 -0.55 8.37 7.90 3i1mS1 LEU 12 HA -0.19 0.21 0.54 -0.75 4.35 4.15 3i1mS1 LEU 12 HB2 -0.07 -0.04 0.22 -0.04 1.64 1.71 3i1mS1 LEU 12 HB3 -0.05 0.05 -0.00 -0.04 1.64 1.60 3i1mS1 LEU 12 HG -0.08 0.03 0.07 -0.04 1.64 1.63 3i1mS1 LEU 12 HD13 -0.02 0.02 0.02 -0.04 0.93 0.91 3i1mS1 LEU 12 HD23 -0.10 0.02 0.01 -0.04 0.89 0.78 3i1mS1 HIS 13 H -0.26 0.13 0.08 -0.55 8.41 7.81 3i1mS1 HIS 13 HA -0.01 0.12 0.36 -0.75 4.63 4.35 3i1mS1 HIS 13 HB2 0.03 0.09 0.03 -0.04 3.26 3.38 3i1mS1 HIS 13 HB3 0.01 0.07 0.13 -0.04 3.20 3.37 3i1mS1 HIS 13 HD2 0.08 0.07 -0.10 -0.04 6.97 6.97 3i1mS1 HIS 13 HE1 0.03 0.07 0.04 -0.04 7.75 7.85 3i1mS1 LEU 14 H -0.44 0.01 -0.46 -0.55 8.37 6.93 3i1mS1 LEU 14 HA 0.05 0.11 0.50 -0.75 4.35 4.26 3i1mS1 LEU 14 HB2 0.06 -0.08 0.03 -0.04 1.64 1.61 3i1mS1 LEU 14 HB3 -0.18 -0.01 -0.03 -0.04 1.64 1.39 3i1mS1 LEU 14 HG -0.10 0.10 -0.38 -0.04 1.64 1.22 3i1mS1 LEU 14 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 3i1mS1 LEU 14 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 3i1mS1 LEU 15 H -0.20 0.28 -0.26 -0.55 8.37 7.65 3i1mS1 LEU 15 HA -0.18 0.06 0.45 -0.75 4.35 3.93 3i1mS1 LEU 15 HB2 -0.26 0.10 0.10 -0.04 1.64 1.53 3i1mS1 LEU 15 HB3 -0.16 0.09 0.20 -0.04 1.64 1.74 3i1mS1 LEU 15 HG -0.12 -0.02 -0.18 -0.04 1.64 1.28 3i1mS1 LEU 15 HD13 -0.24 -0.01 0.01 -0.04 0.93 0.65 3i1mS1 LEU 15 HD23 -0.18 -0.00 -0.04 -0.04 0.89 0.62 3i1mS1 LYS 16 H -0.06 0.51 -0.13 -0.55 8.42 8.19 3i1mS1 LYS 16 HA -0.03 0.05 0.50 -0.75 4.32 4.09 3i1mS1 LYS 16 HB2 0.01 0.11 0.15 -0.04 1.87 2.10 3i1mS1 LYS 16 HB3 0.00 0.01 -0.02 -0.04 1.79 1.74 3i1mS1 LYS 16 HG2 -0.01 0.01 0.02 -0.04 1.46 1.43 3i1mS1 LYS 16 HG3 -0.02 0.02 -0.03 -0.04 1.46 1.38 3i1mS1 LYS 16 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.59 3i1mS1 LYS 16 HD3 0.01 0.02 -0.01 -0.04 1.68 1.67 3i1mS1 LYS 16 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 3i1mS1 LYS 16 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 3i1mS1 LYS 17 H 0.00 0.43 -0.10 -0.55 8.42 8.20 3i1mS1 LYS 17 HA 0.00 0.01 0.44 -0.75 4.32 4.02 3i1mS1 LYS 17 HB2 0.01 0.12 0.11 -0.04 1.87 2.06 3i1mS1 LYS 17 HB3 0.01 -0.04 0.06 -0.04 1.79 1.77 3i1mS1 LYS 17 HG2 0.04 -0.01 0.07 -0.04 1.46 1.51 3i1mS1 LYS 17 HG3 0.06 0.19 0.13 -0.04 1.46 1.80 3i1mS1 LYS 17 HD2 0.07 -0.07 -0.05 -0.04 1.69 1.60 3i1mS1 LYS 17 HD3 0.04 -0.07 0.00 -0.04 1.68 1.61 3i1mS1 LYS 17 HE2 0.17 -0.10 -0.09 -0.04 2.99 2.92 3i1mS1 LYS 17 HE3 0.13 0.20 0.03 -0.04 2.99 3.30 3i1mS1 VAL 18 H -0.05 0.15 -0.96 -0.55 8.24 6.84 3i1mS1 VAL 18 HA -0.03 0.11 0.63 -0.75 4.13 4.09 3i1mS1 VAL 18 HB -0.10 0.07 0.17 -0.04 2.12 2.22 3i1mS1 VAL 18 HG13 -0.05 0.00 -0.20 -0.04 0.97 0.67 3i1mS1 VAL 18 HG23 -0.06 -0.01 -0.06 -0.04 0.95 0.77 3i1mS1 GLU 19 H -0.04 0.26 0.01 -0.55 8.60 8.29 3i1mS1 GLU 19 HA -0.02 0.16 0.63 -0.75 4.29 4.31 3i1mS1 GLU 19 HB2 -0.02 -0.03 0.13 -0.04 2.09 2.13 3i1mS1 GLU 19 HB3 -0.01 -0.05 -0.00 -0.04 1.99 1.88 3i1mS1 GLU 19 HG2 -0.05 0.19 -0.00 -0.04 2.34 2.44 3i1mS1 GLU 19 HG3 -0.02 -0.07 -0.03 -0.04 2.34 2.17 3i1mS1 LYS 20 H -0.01 0.69 0.07 -0.55 8.42 8.62 3i1mS1 LYS 20 HA -0.01 -0.02 0.36 -0.75 4.32 3.90 3i1mS1 LYS 20 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.88 3i1mS1 LYS 20 HB3 -0.00 0.01 0.04 -0.04 1.79 1.79 3i1mS1 LYS 20 HG2 -0.00 0.03 -0.12 -0.04 1.46 1.33 3i1mS1 LYS 20 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 3i1mS1 LYS 20 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 3i1mS1 LYS 20 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 3i1mS1 LYS 20 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 3i1mS1 LYS 20 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 3i1mS1 ALA 21 H -0.01 0.24 -0.41 -0.55 8.40 7.67 3i1mS1 ALA 21 HA -0.01 0.21 0.42 -0.75 4.34 4.20 3i1mS1 ALA 21 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.43 3i1mS1 VAL 22 H -0.01 0.18 -0.12 -0.55 8.24 7.74 3i1mS1 VAL 22 HA -0.01 0.09 0.38 -0.75 4.13 3.84 3i1mS1 VAL 22 HB -0.01 0.23 -0.01 -0.04 2.12 2.29 3i1mS1 VAL 22 HG13 -0.00 -0.04 -0.10 -0.04 0.97 0.79 3i1mS1 VAL 22 HG23 -0.01 0.08 0.02 -0.04 0.95 1.00 3i1mS1 GLU 23 H -0.00 0.35 0.16 -0.55 8.60 8.56 3i1mS1 GLU 23 HA -0.00 0.10 0.60 -0.75 4.29 4.24 3i1mS1 GLU 23 HB2 -0.00 -0.01 0.14 -0.04 2.09 2.18 3i1mS1 GLU 23 HB3 -0.00 0.04 0.12 -0.04 1.99 2.11 3i1mS1 GLU 23 HG2 0.00 -0.03 0.06 -0.04 2.34 2.33 3i1mS1 GLU 23 HG3 -0.00 0.02 0.14 -0.04 2.34 2.46 3i1mS1 SER 24 H -0.00 -0.04 -0.28 -0.55 8.46 7.59 3i1mS1 SER 24 HA -0.00 0.16 0.90 -0.75 4.49 4.79 3i1mS1 SER 24 HB2 -0.00 0.22 0.12 -0.04 3.95 4.25 3i1mS1 SER 24 HB3 -0.00 -0.01 0.21 -0.04 3.93 4.09 3i1mS1 GLY 25 H -0.00 0.30 -0.31 -0.55 8.43 7.86 3i1mS1 GLY 25 HA2 -0.00 0.02 0.33 -0.51 4.01 3.84 3i1mS1 GLY 25 HA3 -0.00 0.04 0.36 -0.51 4.01 3.90 3i1mS1 ASP 26 H -0.01 0.04 0.07 -0.55 8.40 7.95 3i1mS1 ASP 26 HA -0.02 0.09 0.41 -0.75 4.63 4.35 3i1mS1 ASP 26 HB2 -0.03 -0.07 0.20 -0.04 2.71 2.77 3i1mS1 ASP 26 HB3 -0.02 0.07 0.14 -0.04 2.70 2.84 3i1mS1 LYS 27 H -0.01 0.19 0.09 -0.55 8.42 8.13 3i1mS1 LYS 27 HA 0.00 0.06 0.36 -0.75 4.32 3.99 3i1mS1 LYS 27 HB2 -0.00 -0.22 0.20 -0.04 1.87 1.81 3i1mS1 LYS 27 HB3 -0.00 0.28 0.03 -0.04 1.79 2.06 3i1mS1 LYS 27 HG2 -0.01 -0.09 -0.22 -0.04 1.46 1.10 3i1mS1 LYS 27 HG3 -0.01 0.14 -0.03 -0.04 1.46 1.52 3i1mS1 LYS 27 HD2 -0.01 -0.06 -0.06 -0.04 1.69 1.52 3i1mS1 LYS 27 HD3 -0.00 -0.06 -0.04 -0.04 1.68 1.54 3i1mS1 LYS 27 HE2 -0.00 -0.08 -0.06 -0.04 2.99 2.80 3i1mS1 LYS 27 HE3 -0.00 0.11 -0.08 -0.04 2.99 2.97 3i1mS1 LYS 28 H -0.00 0.09 0.08 -0.55 8.42 8.03 3i1mS1 LYS 28 HA 0.01 0.16 0.65 -0.75 4.32 4.39 3i1mS1 LYS 28 HB2 -0.01 -0.02 0.01 -0.04 1.87 1.81 3i1mS1 LYS 28 HB3 -0.01 0.08 0.12 -0.04 1.79 1.95 3i1mS1 LYS 28 HG2 0.00 0.03 -0.01 -0.04 1.46 1.44 3i1mS1 LYS 28 HG3 -0.00 -0.05 0.00 -0.04 1.46 1.38 3i1mS1 LYS 28 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 3i1mS1 LYS 28 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 3i1mS1 LYS 28 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 3i1mS1 LYS 28 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 3i1mS1 PRO 29 HA -0.01 -0.03 0.31 -0.51 4.44 4.20 3i1mS1 PRO 29 HB2 -0.03 0.06 0.00 -0.04 2.28 2.27 3i1mS1 PRO 29 HB3 0.01 0.09 0.08 -0.04 2.02 2.16 3i1mS1 PRO 29 HG2 -0.03 -0.01 0.09 -0.04 2.03 2.04 3i1mS1 PRO 29 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 3i1mS1 PRO 29 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 3i1mS1 PRO 29 HD3 0.02 0.16 0.14 -0.04 3.65 3.93 3i1mS1 LEU 30 H -0.02 0.02 0.12 -0.55 8.37 7.95 3i1mS1 LEU 30 HA -0.02 0.10 0.52 -0.75 4.35 4.19 3i1mS1 LEU 30 HB2 -0.02 -0.16 0.11 -0.04 1.64 1.53 3i1mS1 LEU 30 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.57 3i1mS1 LEU 30 HG -0.01 0.03 0.07 -0.04 1.64 1.69 3i1mS1 LEU 30 HD13 -0.02 0.03 0.08 -0.04 0.93 0.97 3i1mS1 LEU 30 HD23 -0.02 0.03 0.01 -0.04 0.89 0.87 3i1mS1 ARG 31 H -0.03 0.16 0.11 -0.55 8.46 8.15 3i1mS1 ARG 31 HA -0.07 0.36 1.09 -0.75 4.34 4.97 3i1mS1 ARG 31 HB2 -0.15 -0.04 0.13 -0.04 1.90 1.79 3i1mS1 ARG 31 HB3 -0.44 -0.05 -0.02 -0.04 1.80 1.26 3i1mS1 ARG 31 HG2 -0.39 0.09 -0.05 -0.04 1.67 1.28 3i1mS1 ARG 31 HG3 -0.22 0.12 -0.20 -0.04 1.67 1.33 3i1mS1 ARG 31 HD2 -0.35 -0.03 -0.03 -0.04 3.22 2.77 3i1mS1 ARG 31 HD3 -1.46 -0.05 -0.05 -0.04 3.22 1.61 3i1mS1 THR 32 H -0.08 0.57 0.16 -0.55 8.28 8.38 3i1mS1 THR 32 HA 0.07 0.23 0.89 -0.75 4.39 4.83 3i1mS1 THR 32 HB 0.15 -0.48 0.09 -0.04 4.32 4.04 3i1mS1 THR 32 HG23 0.17 0.01 -0.07 -0.04 1.22 1.29 3i1mS1 TRP 33 H 0.60 0.16 0.16 -0.55 7.97 8.34 3i1mS1 TRP 33 HA 0.00 0.19 0.84 -0.75 4.62 4.90 3i1mS1 TRP 33 HB2 -0.02 -0.02 0.08 -0.04 3.23 3.23 3i1mS1 TRP 33 HB3 -0.09 0.04 0.16 -0.04 3.23 3.30 3i1mS1 TRP 33 HD1 -0.77 0.01 -0.00 -0.04 7.22 6.42 3i1mS1 TRP 33 HE1 -0.27 0.06 -0.08 -0.04 10.20 9.87 3i1mS1 TRP 33 HE3 0.03 -0.13 0.03 -0.04 7.59 7.48 3i1mS1 TRP 33 HZ2 0.23 0.04 -0.07 -0.04 7.44 7.59 3i1mS1 TRP 33 HZ3 0.04 0.06 -0.02 -0.04 7.13 7.16 3i1mS1 TRP 33 HH2 0.08 0.03 -0.05 -0.04 7.19 7.21 3i1mS1 SER 34 H 0.20 0.04 -0.10 -0.55 8.46 8.05 3i1mS1 SER 34 HA 0.16 0.13 0.40 -0.75 4.49 4.42 3i1mS1 SER 34 HB2 0.19 -0.02 0.12 -0.04 3.95 4.20 3i1mS1 SER 34 HB3 0.08 0.09 0.15 -0.04 3.93 4.21 3i1mS1 ARG 35 H 0.10 0.82 0.13 -0.55 8.46 8.96 3i1mS1 ARG 35 HA 0.03 0.04 0.35 -0.75 4.34 4.01 3i1mS1 ARG 35 HB2 0.05 0.02 0.01 -0.04 1.90 1.94 3i1mS1 ARG 35 HB3 0.02 -0.03 0.15 -0.04 1.80 1.90 3i1mS1 ARG 35 HG2 0.05 0.02 -0.03 -0.04 1.67 1.67 3i1mS1 ARG 35 HG3 0.10 0.23 0.15 -0.04 1.67 2.10 3i1mS1 ARG 35 HD2 0.10 -0.04 -0.01 -0.04 3.22 3.23 3i1mS1 ARG 35 HD3 0.06 -0.08 0.02 -0.04 3.22 3.18 3i1mS1 ARG 36 H 0.08 -0.08 -0.71 -0.55 8.46 7.19 3i1mS1 ARG 36 HA 0.06 0.20 0.50 -0.75 4.34 4.34 3i1mS1 ARG 36 HB2 0.15 -0.06 -0.06 -0.04 1.90 1.89 3i1mS1 ARG 36 HB3 0.12 0.07 0.07 -0.04 1.80 2.02 3i1mS1 ARG 36 HG2 0.06 0.06 -0.12 -0.04 1.67 1.64 3i1mS1 ARG 36 HG3 0.10 -0.08 0.01 -0.04 1.67 1.66 3i1mS1 ARG 36 HD2 0.11 -0.04 -0.03 -0.04 3.22 3.23 3i1mS1 ARG 36 HD3 0.06 0.05 -0.02 -0.04 3.22 3.27 3i1mS1 SER 37 H 0.03 0.30 -0.21 -0.55 8.46 8.04 3i1mS1 SER 37 HA 0.01 0.30 0.80 -0.75 4.49 4.84 3i1mS1 SER 37 HB2 -0.03 0.08 0.13 -0.04 3.95 4.09 3i1mS1 SER 37 HB3 -0.08 0.13 -0.05 -0.04 3.93 3.89 3i1mS1 THR 38 H 0.07 0.60 0.32 -0.55 8.28 8.72 3i1mS1 THR 38 HA 0.09 0.18 0.56 -0.75 4.39 4.46 3i1mS1 THR 38 HB 0.19 -0.13 0.10 -0.04 4.32 4.45 3i1mS1 THR 38 HG23 0.11 0.06 -0.23 -0.04 1.22 1.12 3i1mS1 ILE 39 H 0.12 0.59 0.29 -0.55 8.25 8.70 3i1mS1 ILE 39 HA 0.12 -0.15 0.20 -0.75 4.18 3.60 3i1mS1 ILE 39 HB 0.13 0.26 0.20 -0.04 1.89 2.44 3i1mS1 ILE 39 HG12 0.09 -0.13 -0.05 -0.04 1.49 1.37 3i1mS1 ILE 39 HG13 0.10 0.13 -0.01 -0.04 1.21 1.39 3i1mS1 ILE 39 HG23 0.10 -0.05 -0.23 -0.04 0.93 0.70 3i1mS1 ILE 39 HD13 0.23 0.00 -0.09 -0.04 0.88 0.98 3i1mS1 PHE 40 H 0.25 0.03 0.12 -0.55 8.34 8.18 3i1mS1 PHE 40 HA 0.01 0.25 0.79 -0.75 4.62 4.91 3i1mS1 PHE 40 HB2 -0.02 -0.02 0.03 -0.04 3.15 3.11 3i1mS1 PHE 40 HB3 -0.01 -0.17 0.01 -0.04 3.06 2.85 3i1mS1 PHE 40 HD2 -0.01 0.11 -0.20 -0.04 7.28 7.13 3i1mS1 PHE 40 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.21 3i1mS1 PHE 40 HZ -0.02 -0.01 -0.10 -0.04 7.32 7.15 3i1mS1 PRO 41 HA 0.03 0.10 0.46 -0.51 4.44 4.52 3i1mS1 PRO 41 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 3i1mS1 PRO 41 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 3i1mS1 PRO 41 HG2 -0.06 0.05 0.09 -0.04 2.03 2.06 3i1mS1 PRO 41 HG3 -0.04 0.06 0.09 -0.04 2.03 2.10 3i1mS1 PRO 41 HD2 -0.10 0.07 0.20 -0.04 3.68 3.81 3i1mS1 PRO 41 HD3 -0.16 0.22 0.20 -0.04 3.65 3.87 3i1mS1 ASN 42 H 0.14 0.10 -0.25 -0.55 8.53 7.97 3i1mS1 ASN 42 HA 0.04 0.11 0.19 -0.75 4.76 4.34 3i1mS1 ASN 42 HB2 0.05 0.07 0.09 -0.04 2.88 3.04 3i1mS1 ASN 42 HB3 0.11 -0.06 0.05 -0.04 2.79 2.85 3i1mS1 ASN 42 HD21 -0.02 -0.03 -0.14 -0.04 7.03 6.80 3i1mS1 ASN 42 HD22 0.04 0.01 -0.07 -0.04 7.74 7.67 3i1mS1 MET 43 H 0.07 0.28 -1.09 -0.55 8.47 7.18 3i1mS1 MET 43 HA -0.01 0.20 0.78 -0.75 4.52 4.74 3i1mS1 MET 43 HB2 0.04 0.14 0.00 -0.04 2.15 2.29 3i1mS1 MET 43 HB3 -0.01 -0.11 0.01 -0.04 2.03 1.88 3i1mS1 MET 43 HG2 -0.02 0.08 -0.12 -0.04 2.63 2.53 3i1mS1 MET 43 HG3 0.07 -0.10 -0.11 -0.04 2.56 2.38 3i1mS1 MET 43 HE3 -0.01 -0.00 -0.06 -0.04 2.10 1.99 3i1mS1 ILE 44 H 0.01 0.46 0.05 -0.55 8.25 8.22 3i1mS1 ILE 44 HA -0.05 -0.02 0.24 -0.75 4.18 3.59 3i1mS1 ILE 44 HB -0.01 0.02 0.07 -0.04 1.89 1.93 3i1mS1 ILE 44 HG12 0.00 -0.03 -0.22 -0.04 1.49 1.21 3i1mS1 ILE 44 HG13 0.01 0.16 0.23 -0.04 1.21 1.57 3i1mS1 ILE 44 HG23 -0.01 -0.00 -0.17 -0.04 0.93 0.70 3i1mS1 ILE 44 HD13 0.01 -0.04 0.02 -0.04 0.88 0.82 3i1mS1 GLY 45 H -0.18 0.31 0.25 -0.55 8.43 8.27 3i1mS1 GLY 45 HA2 -0.23 -0.04 0.35 -0.51 4.01 3.58 3i1mS1 GLY 45 HA3 -0.10 0.10 0.65 -0.51 4.01 4.15 3i1mS1 LEU 46 H -0.35 -0.05 0.10 -0.55 8.37 7.52 3i1mS1 LEU 46 HA -0.21 0.22 0.91 -0.75 4.35 4.52 3i1mS1 LEU 46 HB2 -0.13 0.19 0.17 -0.04 1.64 1.82 3i1mS1 LEU 46 HB3 -0.11 -0.54 0.32 -0.04 1.64 1.27 3i1mS1 LEU 46 HG -0.09 0.14 -0.21 -0.04 1.64 1.43 3i1mS1 LEU 46 HD13 -0.05 0.03 0.13 -0.04 0.93 1.00 3i1mS1 LEU 46 HD23 -0.06 -0.00 0.11 -0.04 0.89 0.89 3i1mS1 THR 47 H -0.11 -0.04 0.25 -0.55 8.28 7.83 3i1mS1 THR 47 HA -0.09 0.34 0.94 -0.75 4.39 4.82 3i1mS1 THR 47 HB 0.04 -0.03 0.09 -0.04 4.32 4.37 3i1mS1 THR 47 HG23 0.10 0.01 -0.23 -0.04 1.22 1.07 3i1mS1 ILE 48 H -0.06 -0.08 0.19 -0.55 8.25 7.75 3i1mS1 ILE 48 HA -0.02 -0.08 0.38 -0.75 4.18 3.71 3i1mS1 ILE 48 HB 0.01 0.01 -0.12 -0.04 1.89 1.75 3i1mS1 ILE 48 HG12 -0.00 0.02 -0.04 -0.04 1.49 1.44 3i1mS1 ILE 48 HG13 -0.04 -0.09 0.05 -0.04 1.21 1.09 3i1mS1 ILE 48 HG23 -0.02 -0.01 0.01 -0.04 0.93 0.88 3i1mS1 ILE 48 HD13 0.03 0.03 -0.15 -0.04 0.88 0.76 3i1mS1 ALA 49 H -0.01 0.42 0.10 -0.55 8.40 8.36 3i1mS1 ALA 49 HA 0.02 0.38 1.00 -0.75 4.34 4.98 3i1mS1 ALA 49 HB3 0.01 0.01 -0.11 -0.04 1.41 1.28 3i1mS1 VAL 50 H 0.01 0.56 0.19 -0.55 8.24 8.45 3i1mS1 VAL 50 HA -0.10 0.10 0.60 -0.75 4.13 3.97 3i1mS1 VAL 50 HB 0.02 0.07 0.03 -0.04 2.12 2.19 3i1mS1 VAL 50 HG13 -0.01 0.04 -0.28 -0.04 0.97 0.68 3i1mS1 VAL 50 HG23 0.03 0.01 -0.22 -0.04 0.95 0.73 3i1mS1 HIS 51 H -0.35 0.35 0.31 -0.55 8.41 8.18 3i1mS1 HIS 51 HA -0.52 0.23 0.49 -0.75 4.63 4.07 3i1mS1 HIS 51 HB2 -1.20 0.05 0.11 -0.04 3.26 2.18 3i1mS1 HIS 51 HB3 -0.18 -0.05 0.11 -0.04 3.20 3.05 3i1mS1 HIS 51 HD2 0.05 -0.06 -0.11 -0.04 6.97 6.81 3i1mS1 HIS 51 HE1 0.32 0.06 -0.17 -0.04 7.75 7.91 3i1mS1 ASN 52 H -0.34 0.36 0.33 -0.55 8.53 8.34 3i1mS1 ASN 52 HA 0.03 0.25 0.93 -0.75 4.76 5.22 3i1mS1 ASN 52 HB2 0.00 0.31 0.01 -0.04 2.88 3.17 3i1mS1 ASN 52 HB3 -0.03 -0.01 -0.03 -0.04 2.79 2.68 3i1mS1 ASN 52 HD21 -0.03 -0.12 -0.02 -0.04 7.03 6.83 3i1mS1 ASN 52 HD22 -0.01 0.16 -0.01 -0.04 7.74 7.84 3i1mS1 GLY 53 H 0.20 0.07 -0.09 -0.55 8.43 8.07 3i1mS1 GLY 53 HA2 0.27 0.01 0.35 -0.51 4.01 4.13 3i1mS1 GLY 53 HA3 0.10 0.25 0.87 -0.51 4.01 4.72 3i1mS1 ARG 54 H -0.06 0.18 -0.10 -0.55 8.46 7.93 3i1mS1 ARG 54 HA 0.04 0.20 0.87 -0.75 4.34 4.69 3i1mS1 ARG 54 HB2 -0.01 0.01 -0.03 -0.04 1.90 1.83 3i1mS1 ARG 54 HB3 0.02 0.01 0.06 -0.04 1.80 1.85 3i1mS1 ARG 54 HG2 0.01 0.05 0.02 -0.04 1.67 1.70 3i1mS1 ARG 54 HG3 -0.03 -0.07 0.08 -0.04 1.67 1.61 3i1mS1 ARG 54 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 3i1mS1 ARG 54 HD3 -0.00 0.07 -0.01 -0.04 3.22 3.24 3i1mS1 GLN 55 H -0.27 0.07 0.12 -0.55 8.47 7.84 3i1mS1 GLN 55 HA -0.10 0.19 0.74 -0.75 4.36 4.43 3i1mS1 GLN 55 HB2 -0.05 -0.05 -0.32 -0.04 2.15 1.70 3i1mS1 GLN 55 HB3 -0.05 0.08 -0.15 -0.04 2.02 1.86 3i1mS1 GLN 55 HG2 0.02 0.09 0.05 -0.04 2.40 2.51 3i1mS1 GLN 55 HG3 0.00 0.02 -0.04 -0.04 2.39 2.33 3i1mS1 GLN 55 HE21 -0.01 0.07 0.06 -0.04 6.97 7.04 3i1mS1 GLN 55 HE22 0.09 0.07 0.08 -0.04 7.69 7.89 3i1mS1 HIS 56 H 0.14 0.19 0.05 -0.55 8.41 8.24 3i1mS1 HIS 56 HA -0.19 0.21 0.37 -0.75 4.63 4.27 3i1mS1 HIS 56 HB2 -0.13 -0.01 0.04 -0.04 3.26 3.12 3i1mS1 HIS 56 HB3 -0.17 0.09 -0.35 -0.04 3.20 2.73 3i1mS1 HIS 56 HD2 -0.51 0.10 -0.00 -0.04 6.97 6.52 3i1mS1 HIS 56 HE1 0.17 0.02 -0.11 -0.04 7.75 7.78 3i1mS1 VAL 57 H -0.05 0.67 0.13 -0.55 8.24 8.44 3i1mS1 VAL 57 HA 0.01 0.12 0.64 -0.75 4.13 4.14 3i1mS1 VAL 57 HB 0.02 0.03 0.08 -0.04 2.12 2.21 3i1mS1 VAL 57 HG13 -0.02 0.04 0.01 -0.04 0.97 0.95 3i1mS1 VAL 57 HG23 0.04 0.05 -0.12 -0.04 0.95 0.88 3i1mS1 PRO 58 HA 0.04 0.16 0.63 -0.51 4.44 4.75 3i1mS1 PRO 58 HB2 0.05 0.00 -0.00 -0.04 2.28 2.29 3i1mS1 PRO 58 HB3 0.03 0.01 0.13 -0.04 2.02 2.15 3i1mS1 PRO 58 HG2 0.02 0.00 0.17 -0.04 2.03 2.18 3i1mS1 PRO 58 HG3 0.01 0.00 0.11 -0.04 2.03 2.12 3i1mS1 PRO 58 HD2 0.01 0.04 0.30 -0.04 3.68 3.99 3i1mS1 PRO 58 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 3i1mS1 VAL 59 H 0.05 0.62 0.23 -0.55 8.24 8.60 3i1mS1 VAL 59 HA 0.05 0.14 0.83 -0.75 4.13 4.40 3i1mS1 VAL 59 HB 0.09 -0.07 -0.08 -0.04 2.12 2.02 3i1mS1 VAL 59 HG13 0.06 -0.02 -0.02 -0.04 0.97 0.95 3i1mS1 VAL 59 HG23 0.11 0.07 -0.15 -0.04 0.95 0.94 3i1mS1 PHE 60 H 0.09 0.17 0.03 -0.55 8.34 8.08 3i1mS1 PHE 60 HA -0.02 0.31 0.87 -0.75 4.62 5.02 3i1mS1 PHE 60 HB2 -0.05 -0.00 0.02 -0.04 3.15 3.08 3i1mS1 PHE 60 HB3 -0.06 -0.07 0.13 -0.04 3.06 3.01 3i1mS1 PHE 60 HD2 -0.03 -0.06 -0.08 -0.04 7.28 7.06 3i1mS1 PHE 60 HE2 -0.02 -0.04 -0.04 -0.04 7.38 7.24 3i1mS1 PHE 60 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 3i1mS1 VAL 61 H -0.16 0.21 -0.12 -0.55 8.24 7.62 3i1mS1 VAL 61 HA -0.01 0.01 0.25 -0.75 4.13 3.63 3i1mS1 VAL 61 HB -0.04 0.00 -0.24 -0.04 2.12 1.80 3i1mS1 VAL 61 HG13 0.01 0.02 -0.14 -0.04 0.97 0.82 3i1mS1 VAL 61 HG23 -0.19 0.16 0.04 -0.04 0.95 0.92 3i1mS1 THR 62 H -0.04 0.08 0.23 -0.55 8.28 8.00 3i1mS1 THR 62 HA 0.03 0.16 0.48 -0.75 4.39 4.31 3i1mS1 THR 62 HB -0.06 -0.10 0.05 -0.04 4.32 4.17 3i1mS1 THR 62 HG23 -0.01 -0.00 0.05 -0.04 1.22 1.22 3i1mS1 ASP 63 H 0.01 0.19 0.16 -0.55 8.40 8.21 3i1mS1 ASP 63 HA 0.00 0.08 0.44 -0.75 4.63 4.41 3i1mS1 ASP 63 HB2 0.00 0.02 0.15 -0.04 2.71 2.84 3i1mS1 ASP 63 HB3 -0.01 -0.02 0.01 -0.04 2.70 2.64 3i1mS1 GLU 64 H -0.02 -0.01 -0.62 -0.55 8.60 7.40 3i1mS1 GLU 64 HA -0.00 0.17 0.93 -0.75 4.29 4.64 3i1mS1 GLU 64 HB2 -0.02 -0.00 0.20 -0.04 2.09 2.23 3i1mS1 GLU 64 HB3 -0.00 0.08 -0.03 -0.04 1.99 2.00 3i1mS1 GLU 64 HG2 -0.01 0.04 -0.04 -0.04 2.34 2.30 3i1mS1 GLU 64 HG3 -0.01 -0.04 -0.21 -0.04 2.34 2.04 3i1mS1 MET 65 H -0.00 0.65 -0.00 -0.55 8.47 8.57 3i1mS1 MET 65 HA -0.10 0.19 0.81 -0.75 4.52 4.67 3i1mS1 MET 65 HB2 0.07 -0.00 0.08 -0.04 2.15 2.25 3i1mS1 MET 65 HB3 0.31 0.05 0.14 -0.04 2.03 2.48 3i1mS1 MET 65 HG2 -0.13 0.08 -0.01 -0.04 2.63 2.54 3i1mS1 MET 65 HG3 -0.09 -0.11 -0.01 -0.04 2.56 2.31 3i1mS1 MET 65 HE3 -0.45 0.02 0.01 -0.04 2.10 1.64 3i1mS1 VAL 66 H 0.03 0.06 -0.52 -0.55 8.24 7.25 3i1mS1 VAL 66 HA 0.09 0.13 0.07 -0.75 4.13 3.66 3i1mS1 VAL 66 HB 0.03 -0.05 0.03 -0.04 2.12 2.10 3i1mS1 VAL 66 HG13 0.00 -0.00 -0.16 -0.04 0.97 0.76 3i1mS1 VAL 66 HG23 0.02 -0.03 -0.01 -0.04 0.95 0.88 3i1mS1 GLY 67 H 0.14 0.06 -0.06 -0.55 8.43 8.02 3i1mS1 GLY 67 HA2 0.08 0.08 0.27 -0.51 4.01 3.94 3i1mS1 GLY 67 HA3 0.16 -0.02 0.28 -0.51 4.01 3.92 3i1mS1 HIS 68 H 0.29 0.15 -0.99 -0.55 8.41 7.32 3i1mS1 HIS 68 HA -0.01 0.13 0.62 -0.75 4.63 4.62 3i1mS1 HIS 68 HB2 0.07 0.09 -0.09 -0.04 3.26 3.29 3i1mS1 HIS 68 HB3 -0.17 0.02 0.05 -0.04 3.20 3.06 3i1mS1 HIS 68 HD2 0.03 0.02 -0.03 -0.04 6.97 6.95 3i1mS1 HIS 68 HE1 0.04 -0.01 -0.07 -0.04 7.75 7.67 3i1mS1 LYS 69 H -0.06 0.07 0.13 -0.55 8.42 8.02 3i1mS1 LYS 69 HA 0.01 0.31 0.60 -0.75 4.32 4.50 3i1mS1 LYS 69 HB2 -0.08 -0.07 0.06 -0.04 1.87 1.74 3i1mS1 LYS 69 HB3 -0.03 0.14 0.10 -0.04 1.79 1.96 3i1mS1 LYS 69 HG2 -0.02 -0.01 -0.08 -0.04 1.46 1.32 3i1mS1 LYS 69 HG3 -0.02 -0.00 -0.02 -0.04 1.46 1.38 3i1mS1 LYS 69 HD2 0.04 -0.09 -0.15 -0.04 1.69 1.45 3i1mS1 LYS 69 HD3 0.05 0.01 -0.55 -0.04 1.68 1.15 3i1mS1 LYS 69 HE2 0.03 -0.06 -0.02 -0.04 2.99 2.91 3i1mS1 LYS 69 HE3 0.09 0.18 0.03 -0.04 2.99 3.26 3i1mS1 LEU 70 H -0.00 0.36 0.16 -0.55 8.37 8.33 3i1mS1 LEU 70 HA 0.00 0.12 0.49 -0.75 4.35 4.21 3i1mS1 LEU 70 HB2 0.02 0.02 0.12 -0.04 1.64 1.75 3i1mS1 LEU 70 HB3 0.03 -0.01 -0.07 -0.04 1.64 1.55 3i1mS1 LEU 70 HG 0.04 0.12 0.01 -0.04 1.64 1.77 3i1mS1 LEU 70 HD13 0.02 0.00 -0.09 -0.04 0.93 0.81 3i1mS1 LEU 70 HD23 0.09 0.01 -0.08 -0.04 0.89 0.87 3i1mS1 GLY 71 H -0.05 0.41 -0.03 -0.55 8.43 8.22 3i1mS1 GLY 71 HA2 -0.02 0.12 0.36 -0.51 4.01 3.97 3i1mS1 GLY 71 HA3 -0.02 0.07 0.34 -0.51 4.01 3.89 3i1mS1 GLU 72 H -0.30 0.29 -0.77 -0.55 8.60 7.27 3i1mS1 GLU 72 HA -0.12 0.11 0.54 -0.75 4.29 4.06 3i1mS1 GLU 72 HB2 -0.78 0.17 0.01 -0.04 2.09 1.45 3i1mS1 GLU 72 HB3 -0.24 -0.01 0.07 -0.04 1.99 1.77 3i1mS1 GLU 72 HG2 -0.12 0.02 -0.02 -0.04 2.34 2.18 3i1mS1 GLU 72 HG3 -0.17 -0.10 -0.02 -0.04 2.34 2.01 3i1mS1 PHE 73 H -0.17 0.36 -0.25 -0.55 8.34 7.73 3i1mS1 PHE 73 HA 0.03 0.18 0.86 -0.75 4.62 4.94 3i1mS1 PHE 73 HB2 0.02 0.08 0.02 -0.04 3.15 3.23 3i1mS1 PHE 73 HB3 0.02 -0.01 0.13 -0.04 3.06 3.16 3i1mS1 PHE 73 HD2 0.03 0.07 -0.10 -0.04 7.28 7.24 3i1mS1 PHE 73 HE2 0.02 -0.00 -0.07 -0.04 7.38 7.29 3i1mS1 PHE 73 HZ -0.10 -0.05 -0.03 -0.04 7.32 7.11 3i1mS1 ALA 74 H 0.04 0.12 -0.40 -0.55 8.40 7.61 3i1mS1 ALA 74 HA 0.06 0.21 0.87 -0.75 4.34 4.73 3i1mS1 ALA 74 HB3 0.02 -0.02 -0.01 -0.04 1.41 1.36 3i1mS1 PRO 75 HA 0.03 -0.05 0.36 -0.51 4.44 4.27 3i1mS1 PRO 75 HB2 0.04 0.06 -0.12 -0.04 2.28 2.22 3i1mS1 PRO 75 HB3 0.04 -0.00 0.05 -0.04 2.02 2.07 3i1mS1 PRO 75 HG2 0.04 0.01 0.00 -0.04 2.03 2.05 3i1mS1 PRO 75 HG3 0.05 0.03 0.00 -0.04 2.03 2.07 3i1mS1 PRO 75 HD2 0.07 0.38 -0.06 -0.04 3.68 4.03 3i1mS1 PRO 75 HD3 0.08 0.09 -0.27 -0.04 3.65 3.51 3i1mS1 THR 76 H 0.03 -0.04 0.22 -0.55 8.28 7.93 3i1mS1 THR 76 HA 0.03 0.32 0.90 -0.75 4.39 4.88 3i1mS1 THR 76 HB 0.04 -0.04 0.06 -0.04 4.32 4.34 3i1mS1 THR 76 HG23 0.04 0.12 0.07 -0.04 1.22 1.40 3i1mS1 ARG 77 H 0.04 0.01 0.17 -0.55 8.46 8.13 3i1mS1 ARG 77 HA 0.05 0.10 0.62 -0.75 4.34 4.35 3i1mS1 ARG 77 HB2 0.04 -0.02 0.17 -0.04 1.90 2.06 3i1mS1 ARG 77 HB3 0.07 -0.00 -0.01 -0.04 1.80 1.81 3i1mS1 ARG 77 HG2 0.04 0.04 0.02 -0.04 1.67 1.73 3i1mS1 ARG 77 HG3 0.03 -0.02 0.04 -0.04 1.67 1.68 3i1mS1 ARG 77 HD2 0.04 -0.01 0.01 -0.04 3.22 3.22 3i1mS1 ARG 77 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 3i1mS1 THR 78 H 0.05 0.16 0.11 -0.55 8.28 8.06 3i1mS1 THR 78 HA 0.10 0.16 0.72 -0.75 4.39 4.61 3i1mS1 THR 78 HB 0.03 0.05 0.11 -0.04 4.32 4.46 3i1mS1 THR 78 HG23 0.03 0.02 0.00 -0.04 1.22 1.23 3i1mS1 TYR 79 H 0.29 0.25 -0.22 -0.55 8.29 8.06 3i1mS1 TYR 79 HA 0.01 0.00 0.24 -0.75 4.56 4.06 3i1mS1 TYR 79 HB2 0.01 -0.05 0.09 -0.04 3.06 3.07 3i1mS1 TYR 79 HB3 0.01 0.04 0.05 -0.04 2.98 3.04 3i1mS1 TYR 79 HD2 0.01 -0.03 -0.05 -0.04 7.15 7.04 3i1mS1 TYR 79 HE2 0.01 0.00 -0.07 -0.04 6.85 6.75 3i1mS1 ARG 80 H -0.23 0.06 0.05 -0.55 8.46 7.79 3i1mS1 ARG 80 HA -0.41 0.02 0.20 -0.75 4.34 3.39 3i1mS1 ARG 80 HB2 -2.04 -0.06 -0.19 -0.04 1.90 -0.43 3i1mS1 ARG 80 HB3 -0.84 0.36 0.05 -0.04 1.80 1.33 3i1mS1 ARG 80 HG2 -0.27 -0.00 0.00 -0.04 1.67 1.36 3i1mS1 ARG 80 HG3 -0.24 0.02 0.06 -0.04 1.67 1.46 3i1mS1 ARG 80 HD2 -0.11 -0.00 0.01 -0.04 3.22 3.08 3i1mS1 ARG 80 HD3 -0.18 -0.02 0.04 -0.04 3.22 3.02