============================================================================= 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 -175.655 16.329 -20.551 -99.200 -91.000 HIS 12 0.900 -173.549 11.779 -28.835 -99.200 -91.000 TRP 32 1.040 -164.634 8.396 -28.420 -99.200 -91.000 TRP6 32 1.020 -165.853 7.167 -30.020 -99.200 -91.000 PHE 39 1.000 -180.607 8.384 -17.506 -99.200 -91.000 HIS 50 0.900 -161.421 6.437 -26.523 -99.200 -91.000 HIS 55 0.900 -163.841 3.174 -27.694 -99.200 -91.000 PHE 59 1.000 -172.505 -7.699 -18.539 -99.200 -91.000 HIS 67 0.900 -171.579 5.614 -8.486 -99.200 -91.000 PHE 72 1.000 -168.243 2.149 -13.128 -99.200 -91.000 TYR 78 0.840 -150.351 2.011 -9.638 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1zS1 ARG 2 HA -0.01 -0.01 0.14 -0.75 4.34 3.70 3i1zS1 ARG 2 HB2 -0.02 0.01 0.13 -0.04 1.90 1.98 3i1zS1 ARG 2 HB3 -0.03 -0.00 0.07 -0.04 1.80 1.80 3i1zS1 ARG 2 HG2 -0.05 -0.01 -0.00 -0.04 1.67 1.57 3i1zS1 ARG 2 HG3 -0.03 0.00 -0.13 -0.04 1.67 1.47 3i1zS1 ARG 2 HD2 -0.06 -0.00 -0.01 -0.04 3.22 3.11 3i1zS1 ARG 2 HD3 -0.04 0.00 0.01 -0.04 3.22 3.16 3i1zS1 SER 3 H -0.00 -0.07 0.15 -0.55 8.46 7.98 3i1zS1 SER 3 HA -0.01 0.13 0.59 -0.75 4.49 4.45 3i1zS1 SER 3 HB2 -0.00 -0.03 -0.06 -0.04 3.95 3.82 3i1zS1 SER 3 HB3 -0.00 -0.02 -0.00 -0.04 3.93 3.87 3i1zS1 LEU 4 H 0.01 0.03 0.15 -0.55 8.37 8.01 3i1zS1 LEU 4 HA 0.01 0.16 0.39 -0.75 4.35 4.16 3i1zS1 LEU 4 HB2 0.03 -0.04 -0.02 -0.04 1.64 1.57 3i1zS1 LEU 4 HB3 0.04 0.22 -0.13 -0.04 1.64 1.73 3i1zS1 LEU 4 HG 0.04 0.03 -0.03 -0.04 1.64 1.64 3i1zS1 LEU 4 HD13 0.04 -0.02 0.00 -0.04 0.93 0.91 3i1zS1 LEU 4 HD23 0.14 0.06 0.05 -0.04 0.89 1.09 3i1zS1 LYS 5 H 0.00 0.02 -0.15 -0.55 8.42 7.74 3i1zS1 LYS 5 HA 0.00 0.00 0.30 -0.75 4.32 3.87 3i1zS1 LYS 5 HB2 0.00 0.11 0.21 -0.04 1.87 2.16 3i1zS1 LYS 5 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.70 3i1zS1 LYS 5 HG2 -0.00 -0.04 -0.16 -0.04 1.46 1.22 3i1zS1 LYS 5 HG3 -0.00 0.01 -0.70 -0.04 1.46 0.72 3i1zS1 LYS 5 HD2 -0.01 -0.05 -0.06 -0.04 1.69 1.53 3i1zS1 LYS 5 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.55 3i1zS1 LYS 5 HE2 -0.01 0.12 -0.02 -0.04 2.99 3.04 3i1zS1 LYS 5 HE3 -0.01 0.11 0.00 -0.04 2.99 3.06 3i1zS1 LYS 6 H 0.01 0.59 0.25 -0.55 8.42 8.72 3i1zS1 LYS 6 HA 0.01 0.12 0.93 -0.75 4.32 4.63 3i1zS1 LYS 6 HB2 0.01 0.03 0.20 -0.04 1.87 2.07 3i1zS1 LYS 6 HB3 0.01 -0.01 0.10 -0.04 1.79 1.85 3i1zS1 LYS 6 HG2 0.00 -0.04 -0.36 -0.04 1.46 1.03 3i1zS1 LYS 6 HG3 0.00 -0.01 -0.03 -0.04 1.46 1.38 3i1zS1 LYS 6 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 3i1zS1 LYS 6 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 3i1zS1 LYS 6 HE2 0.01 0.00 0.14 -0.04 2.99 3.10 3i1zS1 LYS 6 HE3 0.00 0.09 0.03 -0.04 2.99 3.08 3i1zS1 GLY 7 H 0.02 0.10 -0.15 -0.55 8.43 7.85 3i1zS1 GLY 7 HA2 0.04 0.00 0.36 -0.51 4.01 3.90 3i1zS1 GLY 7 HA3 0.06 0.19 0.74 -0.51 4.01 4.48 3i1zS1 PRO 8 HA 0.12 0.04 0.45 -0.51 4.44 4.53 3i1zS1 PRO 8 HB2 0.22 0.00 -0.09 -0.04 2.28 2.38 3i1zS1 PRO 8 HB3 0.10 0.07 0.05 -0.04 2.02 2.20 3i1zS1 PRO 8 HG2 -0.09 0.04 0.04 -0.04 2.03 1.98 3i1zS1 PRO 8 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 3i1zS1 PRO 8 HD2 0.06 0.11 0.17 -0.04 3.68 3.98 3i1zS1 PRO 8 HD3 0.02 0.06 0.17 -0.04 3.65 3.85 3i1zS1 PHE 9 H 0.23 0.18 0.16 -0.55 8.34 8.36 3i1zS1 PHE 9 HA 0.06 0.18 0.88 -0.75 4.62 4.98 3i1zS1 PHE 9 HB2 0.03 0.14 -0.10 -0.04 3.15 3.18 3i1zS1 PHE 9 HB3 0.03 -0.02 0.05 -0.04 3.06 3.09 3i1zS1 PHE 9 HD2 0.01 0.04 -0.09 -0.04 7.28 7.20 3i1zS1 PHE 9 HE2 -0.01 -0.06 -0.09 -0.04 7.38 7.18 3i1zS1 PHE 9 HZ -0.02 -0.10 -0.08 -0.04 7.32 7.08 3i1zS1 ILE 10 H -0.65 0.29 0.13 -0.55 8.25 7.47 3i1zS1 ILE 10 HA -0.47 0.12 0.49 -0.75 4.18 3.57 3i1zS1 ILE 10 HB -0.32 -0.09 0.12 -0.04 1.89 1.57 3i1zS1 ILE 10 HG12 -0.49 0.02 -0.13 -0.04 1.49 0.86 3i1zS1 ILE 10 HG13 -0.43 -0.00 -0.60 -0.04 1.21 0.14 3i1zS1 ILE 10 HG23 -0.28 -0.04 -0.17 -0.04 0.93 0.39 3i1zS1 ILE 10 HD13 -0.57 0.00 -0.12 -0.04 0.88 0.16 3i1zS1 ASP 11 H -0.34 0.11 0.12 -0.55 8.40 7.75 3i1zS1 ASP 11 HA -0.40 0.20 0.67 -0.75 4.63 4.34 3i1zS1 ASP 11 HB2 -0.20 -0.03 0.17 -0.04 2.71 2.61 3i1zS1 ASP 11 HB3 -0.77 -0.05 0.06 -0.04 2.70 1.90 3i1zS1 LEU 12 H -0.32 0.24 0.21 -0.55 8.37 7.95 3i1zS1 LEU 12 HA -0.20 0.12 0.28 -0.75 4.35 3.80 3i1zS1 LEU 12 HB2 -0.11 -0.01 0.17 -0.04 1.64 1.64 3i1zS1 LEU 12 HB3 -0.07 0.05 0.01 -0.04 1.64 1.59 3i1zS1 LEU 12 HG -0.07 0.04 0.09 -0.04 1.64 1.66 3i1zS1 LEU 12 HD13 -0.01 0.02 0.03 -0.04 0.93 0.93 3i1zS1 LEU 12 HD23 -0.08 0.01 0.01 -0.04 0.89 0.79 3i1zS1 HIS 13 H -0.75 0.10 -0.12 -0.55 8.41 7.10 3i1zS1 HIS 13 HA -0.02 0.15 0.50 -0.75 4.63 4.50 3i1zS1 HIS 13 HB2 0.01 0.07 0.08 -0.04 3.26 3.38 3i1zS1 HIS 13 HB3 -0.00 0.07 0.09 -0.04 3.20 3.31 3i1zS1 HIS 13 HD2 0.04 0.02 -0.15 -0.04 6.97 6.84 3i1zS1 HIS 13 HE1 0.01 0.07 0.02 -0.04 7.75 7.81 3i1zS1 LEU 14 H -0.19 0.27 -0.49 -0.55 8.37 7.41 3i1zS1 LEU 14 HA 0.03 0.15 0.68 -0.75 4.35 4.46 3i1zS1 LEU 14 HB2 0.04 -0.11 0.04 -0.04 1.64 1.57 3i1zS1 LEU 14 HB3 -0.14 0.17 0.12 -0.04 1.64 1.75 3i1zS1 LEU 14 HG -0.10 0.06 -0.20 -0.04 1.64 1.35 3i1zS1 LEU 14 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 3i1zS1 LEU 14 HD23 -0.02 -0.03 -0.00 -0.04 0.89 0.80 3i1zS1 LEU 15 H -0.17 0.30 -0.02 -0.55 8.37 7.93 3i1zS1 LEU 15 HA -0.17 0.08 0.47 -0.75 4.35 3.98 3i1zS1 LEU 15 HB2 -0.26 -0.01 0.02 -0.04 1.64 1.35 3i1zS1 LEU 15 HB3 -0.14 0.09 0.09 -0.04 1.64 1.64 3i1zS1 LEU 15 HG -0.09 0.02 -0.17 -0.04 1.64 1.36 3i1zS1 LEU 15 HD13 -0.22 -0.00 -0.02 -0.04 0.93 0.65 3i1zS1 LEU 15 HD23 -0.11 0.00 -0.05 -0.04 0.89 0.69 3i1zS1 LYS 16 H -0.05 0.39 -0.21 -0.55 8.42 7.99 3i1zS1 LYS 16 HA -0.02 0.06 0.32 -0.75 4.32 3.92 3i1zS1 LYS 16 HB2 0.01 0.03 0.08 -0.04 1.87 1.95 3i1zS1 LYS 16 HB3 0.00 0.03 -0.08 -0.04 1.79 1.70 3i1zS1 LYS 16 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.42 3i1zS1 LYS 16 HG3 -0.01 0.06 0.03 -0.04 1.46 1.50 3i1zS1 LYS 16 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 3i1zS1 LYS 16 HD3 0.01 0.02 -0.02 -0.04 1.68 1.64 3i1zS1 LYS 16 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 3i1zS1 LYS 16 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 3i1zS1 LYS 17 H -0.00 0.23 -0.32 -0.55 8.42 7.78 3i1zS1 LYS 17 HA -0.01 0.03 0.39 -0.75 4.32 3.98 3i1zS1 LYS 17 HB2 -0.01 0.10 0.11 -0.04 1.87 2.03 3i1zS1 LYS 17 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.73 3i1zS1 LYS 17 HG2 0.01 -0.02 0.05 -0.04 1.46 1.47 3i1zS1 LYS 17 HG3 0.03 0.22 0.17 -0.04 1.46 1.83 3i1zS1 LYS 17 HD2 0.03 -0.06 -0.01 -0.04 1.69 1.62 3i1zS1 LYS 17 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 3i1zS1 LYS 17 HE2 0.08 0.04 0.02 -0.04 2.99 3.09 3i1zS1 LYS 17 HE3 0.08 0.05 -0.03 -0.04 2.99 3.05 3i1zS1 VAL 18 H -0.04 0.38 -0.25 -0.55 8.24 7.78 3i1zS1 VAL 18 HA -0.03 0.02 0.26 -0.75 4.13 3.61 3i1zS1 VAL 18 HB -0.07 0.09 0.10 -0.04 2.12 2.20 3i1zS1 VAL 18 HG13 -0.02 0.00 -0.24 -0.04 0.97 0.68 3i1zS1 VAL 18 HG23 -0.06 0.04 0.02 -0.04 0.95 0.91 3i1zS1 GLU 19 H -0.03 0.43 -0.30 -0.55 8.60 8.16 3i1zS1 GLU 19 HA -0.01 0.06 0.42 -0.75 4.29 4.01 3i1zS1 GLU 19 HB2 -0.01 0.09 0.07 -0.04 2.09 2.19 3i1zS1 GLU 19 HB3 -0.01 -0.07 0.02 -0.04 1.99 1.89 3i1zS1 GLU 19 HG2 -0.03 0.08 -0.02 -0.04 2.34 2.34 3i1zS1 GLU 19 HG3 -0.02 -0.08 -0.06 -0.04 2.34 2.14 3i1zS1 LYS 20 H -0.01 0.48 -0.16 -0.55 8.42 8.17 3i1zS1 LYS 20 HA -0.01 -0.05 0.50 -0.75 4.32 4.01 3i1zS1 LYS 20 HB2 -0.01 -0.07 0.09 -0.04 1.87 1.84 3i1zS1 LYS 20 HB3 -0.01 0.20 0.32 -0.04 1.79 2.26 3i1zS1 LYS 20 HG2 -0.01 0.04 -0.42 -0.04 1.46 1.03 3i1zS1 LYS 20 HG3 -0.01 -0.06 -0.02 -0.04 1.46 1.33 3i1zS1 LYS 20 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 3i1zS1 LYS 20 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.58 3i1zS1 LYS 20 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 3i1zS1 LYS 20 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3i1zS1 ALA 21 H -0.02 0.57 -0.05 -0.55 8.40 8.35 3i1zS1 ALA 21 HA -0.01 0.13 0.49 -0.75 4.34 4.19 3i1zS1 ALA 21 HB3 -0.03 -0.02 0.09 -0.04 1.41 1.41 3i1zS1 VAL 22 H -0.01 0.51 -0.64 -0.55 8.24 7.55 3i1zS1 VAL 22 HA -0.01 0.22 0.88 -0.75 4.13 4.46 3i1zS1 VAL 22 HB -0.00 0.25 0.21 -0.04 2.12 2.53 3i1zS1 VAL 22 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.81 3i1zS1 VAL 22 HG23 -0.00 0.04 -0.10 -0.04 0.95 0.84 3i1zS1 GLU 23 H -0.00 0.29 0.22 -0.55 8.60 8.56 3i1zS1 GLU 23 HA 0.00 0.12 0.57 -0.75 4.29 4.22 3i1zS1 GLU 23 HB2 0.00 -0.01 0.16 -0.04 2.09 2.20 3i1zS1 GLU 23 HB3 -0.00 0.02 0.07 -0.04 1.99 2.03 3i1zS1 GLU 23 HG2 0.00 -0.04 0.06 -0.04 2.34 2.32 3i1zS1 GLU 23 HG3 0.00 0.02 0.16 -0.04 2.34 2.48 3i1zS1 SER 24 H -0.00 0.05 -0.16 -0.55 8.46 7.80 3i1zS1 SER 24 HA -0.00 0.11 0.82 -0.75 4.49 4.66 3i1zS1 SER 24 HB2 -0.01 0.18 0.18 -0.04 3.95 4.27 3i1zS1 SER 24 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.85 3i1zS1 GLY 25 H -0.01 -0.04 -0.17 -0.55 8.43 7.67 3i1zS1 GLY 25 HA2 -0.00 0.05 0.23 -0.51 4.01 3.77 3i1zS1 GLY 25 HA3 -0.00 0.19 0.82 -0.51 4.01 4.50 3i1zS1 ASP 26 H -0.00 0.06 0.11 -0.55 8.40 8.02 3i1zS1 ASP 26 HA -0.03 0.10 0.46 -0.75 4.63 4.41 3i1zS1 ASP 26 HB2 -0.02 -0.02 0.21 -0.04 2.71 2.84 3i1zS1 ASP 26 HB3 -0.01 0.08 0.17 -0.04 2.70 2.90 3i1zS1 LYS 27 H -0.03 0.28 0.18 -0.55 8.42 8.29 3i1zS1 LYS 27 HA -0.00 0.03 0.28 -0.75 4.32 3.87 3i1zS1 LYS 27 HB2 -0.01 -0.17 0.21 -0.04 1.87 1.86 3i1zS1 LYS 27 HB3 -0.01 0.34 0.02 -0.04 1.79 2.09 3i1zS1 LYS 27 HG2 -0.02 -0.05 -0.24 -0.04 1.46 1.11 3i1zS1 LYS 27 HG3 -0.02 0.30 -0.12 -0.04 1.46 1.57 3i1zS1 LYS 27 HD2 -0.02 -0.04 -0.07 -0.04 1.69 1.52 3i1zS1 LYS 27 HD3 -0.01 -0.07 -0.01 -0.04 1.68 1.54 3i1zS1 LYS 27 HE2 -0.01 -0.07 -0.06 -0.04 2.99 2.80 3i1zS1 LYS 27 HE3 -0.01 0.09 -0.10 -0.04 2.99 2.92 3i1zS1 LYS 28 H -0.01 0.09 0.11 -0.55 8.42 8.05 3i1zS1 LYS 28 HA -0.01 0.10 0.48 -0.75 4.32 4.14 3i1zS1 LYS 28 HB2 -0.02 0.02 0.04 -0.04 1.87 1.86 3i1zS1 LYS 28 HB3 -0.01 0.04 0.12 -0.04 1.79 1.90 3i1zS1 LYS 28 HG2 -0.00 0.01 0.04 -0.04 1.46 1.47 3i1zS1 LYS 28 HG3 -0.01 -0.04 0.10 -0.04 1.46 1.47 3i1zS1 LYS 28 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 3i1zS1 LYS 28 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 3i1zS1 LYS 28 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 3i1zS1 LYS 28 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 3i1zS1 PRO 29 HA -0.07 -0.11 0.26 -0.51 4.44 4.01 3i1zS1 PRO 29 HB2 -0.05 0.00 -0.20 -0.04 2.28 2.00 3i1zS1 PRO 29 HB3 -0.03 0.15 -0.06 -0.04 2.02 2.04 3i1zS1 PRO 29 HG2 -0.03 -0.00 0.04 -0.04 2.03 2.00 3i1zS1 PRO 29 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 3i1zS1 PRO 29 HD2 -0.01 0.04 0.23 -0.04 3.68 3.91 3i1zS1 PRO 29 HD3 -0.00 0.18 0.17 -0.04 3.65 3.95 3i1zS1 LEU 30 H -0.07 -0.02 0.16 -0.55 8.37 7.90 3i1zS1 LEU 30 HA -0.06 0.21 0.84 -0.75 4.35 4.58 3i1zS1 LEU 30 HB2 -0.05 -0.12 0.16 -0.04 1.64 1.59 3i1zS1 LEU 30 HB3 -0.04 0.04 -0.00 -0.04 1.64 1.60 3i1zS1 LEU 30 HG -0.04 0.14 -0.06 -0.04 1.64 1.64 3i1zS1 LEU 30 HD13 -0.06 -0.03 0.05 -0.04 0.93 0.85 3i1zS1 LEU 30 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.77 3i1zS1 ARG 31 H -0.13 0.21 0.11 -0.55 8.46 8.09 3i1zS1 ARG 31 HA -0.29 0.34 0.73 -0.75 4.34 4.36 3i1zS1 ARG 31 HB2 -0.36 -0.03 0.16 -0.04 1.90 1.63 3i1zS1 ARG 31 HB3 -1.23 -0.01 -0.03 -0.04 1.80 0.48 3i1zS1 ARG 31 HG2 -0.40 0.09 -0.09 -0.04 1.67 1.23 3i1zS1 ARG 31 HG3 -0.24 0.04 -0.05 -0.04 1.67 1.38 3i1zS1 ARG 31 HD2 -0.26 -0.01 -0.00 -0.04 3.22 2.90 3i1zS1 ARG 31 HD3 -1.00 -0.03 -0.03 -0.04 3.22 2.12 3i1zS1 THR 32 H -0.14 0.47 0.18 -0.55 8.28 8.24 3i1zS1 THR 32 HA 0.16 0.17 0.68 -0.75 4.39 4.65 3i1zS1 THR 32 HB 0.17 -0.29 -0.02 -0.04 4.32 4.14 3i1zS1 THR 32 HG23 0.15 0.03 -0.09 -0.04 1.22 1.27 3i1zS1 TRP 33 H 0.78 0.18 0.12 -0.55 7.97 8.50 3i1zS1 TRP 33 HA 0.11 0.17 0.65 -0.75 4.62 4.80 3i1zS1 TRP 33 HB2 -0.00 -0.02 0.07 -0.04 3.23 3.24 3i1zS1 TRP 33 HB3 -0.03 0.04 0.13 -0.04 3.23 3.33 3i1zS1 TRP 33 HD1 -0.49 0.03 -0.02 -0.04 7.22 6.71 3i1zS1 TRP 33 HE1 -0.55 0.05 -0.09 -0.04 10.20 9.57 3i1zS1 TRP 33 HE3 -0.01 -0.14 0.07 -0.04 7.59 7.47 3i1zS1 TRP 33 HZ2 0.09 0.04 -0.07 -0.04 7.44 7.45 3i1zS1 TRP 33 HZ3 -0.06 0.10 -0.02 -0.04 7.13 7.11 3i1zS1 TRP 33 HH2 -0.03 0.03 -0.05 -0.04 7.19 7.10 3i1zS1 SER 34 H 0.26 0.04 -0.23 -0.55 8.46 7.99 3i1zS1 SER 34 HA 0.18 0.13 0.45 -0.75 4.49 4.50 3i1zS1 SER 34 HB2 0.21 0.01 0.12 -0.04 3.95 4.25 3i1zS1 SER 34 HB3 0.11 0.08 0.16 -0.04 3.93 4.23 3i1zS1 ARG 35 H 0.14 0.77 0.27 -0.55 8.46 9.08 3i1zS1 ARG 35 HA 0.08 0.06 0.41 -0.75 4.34 4.13 3i1zS1 ARG 35 HB2 0.08 0.04 0.07 -0.04 1.90 2.05 3i1zS1 ARG 35 HB3 0.06 -0.08 0.11 -0.04 1.80 1.85 3i1zS1 ARG 35 HG2 0.08 -0.07 -0.07 -0.04 1.67 1.57 3i1zS1 ARG 35 HG3 0.13 0.23 0.09 -0.04 1.67 2.08 3i1zS1 ARG 35 HD2 0.13 0.23 0.18 -0.04 3.22 3.73 3i1zS1 ARG 35 HD3 0.10 -0.08 0.08 -0.04 3.22 3.28 3i1zS1 ARG 36 H 0.09 -0.09 -0.78 -0.55 8.46 7.13 3i1zS1 ARG 36 HA 0.09 0.17 0.57 -0.75 4.34 4.41 3i1zS1 ARG 36 HB2 0.14 -0.08 -0.09 -0.04 1.90 1.83 3i1zS1 ARG 36 HB3 0.19 0.08 0.01 -0.04 1.80 2.04 3i1zS1 ARG 36 HG2 0.10 0.08 -0.07 -0.04 1.67 1.75 3i1zS1 ARG 36 HG3 0.12 -0.12 -0.00 -0.04 1.67 1.63 3i1zS1 ARG 36 HD2 0.18 -0.07 -0.04 -0.04 3.22 3.25 3i1zS1 ARG 36 HD3 0.18 0.05 -0.05 -0.04 3.22 3.37 3i1zS1 SER 37 H 0.03 0.23 -0.13 -0.55 8.46 8.05 3i1zS1 SER 37 HA -0.05 0.21 0.51 -0.75 4.49 4.41 3i1zS1 SER 37 HB2 -0.02 0.07 0.07 -0.04 3.95 4.03 3i1zS1 SER 37 HB3 -0.10 0.13 -0.03 -0.04 3.93 3.89 3i1zS1 THR 38 H 0.08 0.24 0.17 -0.55 8.28 8.22 3i1zS1 THR 38 HA 0.12 0.28 0.72 -0.75 4.39 4.76 3i1zS1 THR 38 HB 0.24 -0.13 0.01 -0.04 4.32 4.40 3i1zS1 THR 38 HG23 0.11 0.07 -0.30 -0.04 1.22 1.06 3i1zS1 ILE 39 H 0.17 0.65 0.18 -0.55 8.25 8.70 3i1zS1 ILE 39 HA 0.15 -0.15 0.25 -0.75 4.18 3.67 3i1zS1 ILE 39 HB 0.15 0.05 0.18 -0.04 1.89 2.23 3i1zS1 ILE 39 HG12 0.18 -0.14 -0.15 -0.04 1.49 1.34 3i1zS1 ILE 39 HG13 0.22 0.29 -0.08 -0.04 1.21 1.60 3i1zS1 ILE 39 HG23 0.08 -0.01 -0.07 -0.04 0.93 0.90 3i1zS1 ILE 39 HD13 0.32 -0.09 -0.28 -0.04 0.88 0.78 3i1zS1 PHE 40 H 0.27 0.03 0.15 -0.55 8.34 8.24 3i1zS1 PHE 40 HA 0.01 0.22 0.74 -0.75 4.62 4.83 3i1zS1 PHE 40 HB2 -0.01 -0.03 0.07 -0.04 3.15 3.14 3i1zS1 PHE 40 HB3 -0.00 -0.11 -0.02 -0.04 3.06 2.88 3i1zS1 PHE 40 HD2 -0.01 0.12 -0.21 -0.04 7.28 7.15 3i1zS1 PHE 40 HE2 -0.01 -0.02 -0.12 -0.04 7.38 7.19 3i1zS1 PHE 40 HZ -0.02 -0.00 -0.15 -0.04 7.32 7.11 3i1zS1 PRO 41 HA 0.03 0.13 0.37 -0.51 4.44 4.46 3i1zS1 PRO 41 HB2 0.01 0.00 0.04 -0.04 2.28 2.30 3i1zS1 PRO 41 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 3i1zS1 PRO 41 HG2 -0.07 0.03 0.08 -0.04 2.03 2.02 3i1zS1 PRO 41 HG3 -0.04 0.06 0.09 -0.04 2.03 2.09 3i1zS1 PRO 41 HD2 -0.17 0.06 0.19 -0.04 3.68 3.71 3i1zS1 PRO 41 HD3 -0.13 0.23 0.19 -0.04 3.65 3.89 3i1zS1 ASN 42 H 0.11 0.05 -0.36 -0.55 8.53 7.78 3i1zS1 ASN 42 HA 0.03 0.11 0.21 -0.75 4.76 4.37 3i1zS1 ASN 42 HB2 0.04 0.09 0.05 -0.04 2.88 3.02 3i1zS1 ASN 42 HB3 0.06 -0.04 0.02 -0.04 2.79 2.80 3i1zS1 ASN 42 HD21 0.15 -0.04 -0.08 -0.04 7.03 7.01 3i1zS1 ASN 42 HD22 0.10 0.02 -0.06 -0.04 7.74 7.76 3i1zS1 MET 43 H 0.07 0.54 -0.73 -0.55 8.47 7.80 3i1zS1 MET 43 HA -0.01 0.12 0.70 -0.75 4.52 4.58 3i1zS1 MET 43 HB2 0.03 0.13 0.01 -0.04 2.15 2.28 3i1zS1 MET 43 HB3 -0.02 -0.14 0.00 -0.04 2.03 1.84 3i1zS1 MET 43 HG2 0.00 -0.00 -0.09 -0.04 2.63 2.50 3i1zS1 MET 43 HG3 0.09 0.02 0.04 -0.04 2.56 2.67 3i1zS1 MET 43 HE3 -0.03 -0.00 -0.04 -0.04 2.10 1.99 3i1zS1 ILE 44 H 0.02 0.35 0.04 -0.55 8.25 8.11 3i1zS1 ILE 44 HA -0.01 0.15 0.38 -0.75 4.18 3.94 3i1zS1 ILE 44 HB 0.01 -0.01 0.12 -0.04 1.89 1.98 3i1zS1 ILE 44 HG12 0.02 0.14 -0.06 -0.04 1.49 1.54 3i1zS1 ILE 44 HG13 0.03 0.09 0.20 -0.04 1.21 1.48 3i1zS1 ILE 44 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.73 3i1zS1 ILE 44 HD13 0.02 -0.06 0.07 -0.04 0.88 0.87 3i1zS1 GLY 45 H -0.03 0.15 0.27 -0.55 8.43 8.27 3i1zS1 GLY 45 HA2 0.08 -0.07 0.34 -0.51 4.01 3.86 3i1zS1 GLY 45 HA3 0.01 0.15 0.87 -0.51 4.01 4.53 3i1zS1 LEU 46 H -0.26 -0.05 0.20 -0.55 8.37 7.71 3i1zS1 LEU 46 HA -0.24 0.24 0.98 -0.75 4.35 4.58 3i1zS1 LEU 46 HB2 -0.15 0.13 0.13 -0.04 1.64 1.72 3i1zS1 LEU 46 HB3 -0.16 -0.44 0.25 -0.04 1.64 1.24 3i1zS1 LEU 46 HG -0.08 0.22 -0.17 -0.04 1.64 1.57 3i1zS1 LEU 46 HD13 -0.05 -0.04 0.08 -0.04 0.93 0.88 3i1zS1 LEU 46 HD23 -0.08 0.01 0.11 -0.04 0.89 0.88 3i1zS1 THR 47 H -0.21 -0.07 0.24 -0.55 8.28 7.69 3i1zS1 THR 47 HA -0.43 0.36 1.12 -0.75 4.39 4.69 3i1zS1 THR 47 HB -0.09 -0.05 0.02 -0.04 4.32 4.16 3i1zS1 THR 47 HG23 -0.13 0.04 -0.12 -0.04 1.22 0.96 3i1zS1 ILE 48 H -0.12 -0.06 0.21 -0.55 8.25 7.74 3i1zS1 ILE 48 HA -0.06 -0.04 0.55 -0.75 4.18 3.88 3i1zS1 ILE 48 HB -0.02 0.03 -0.08 -0.04 1.89 1.78 3i1zS1 ILE 48 HG12 -0.05 0.03 -0.10 -0.04 1.49 1.33 3i1zS1 ILE 48 HG13 -0.12 -0.15 -0.15 -0.04 1.21 0.75 3i1zS1 ILE 48 HG23 -0.04 0.00 0.04 -0.04 0.93 0.89 3i1zS1 ILE 48 HD13 -0.08 0.08 -0.35 -0.04 0.88 0.48 3i1zS1 ALA 49 H -0.06 0.54 0.07 -0.55 8.40 8.40 3i1zS1 ALA 49 HA -0.01 0.35 0.76 -0.75 4.34 4.70 3i1zS1 ALA 49 HB3 -0.04 0.01 -0.20 -0.04 1.41 1.13 3i1zS1 VAL 50 H 0.02 0.40 0.08 -0.55 8.24 8.19 3i1zS1 VAL 50 HA 0.03 0.08 0.45 -0.75 4.13 3.93 3i1zS1 VAL 50 HB 0.05 0.10 -0.05 -0.04 2.12 2.17 3i1zS1 VAL 50 HG13 0.05 0.01 -0.29 -0.04 0.97 0.71 3i1zS1 VAL 50 HG23 0.08 0.04 -0.09 -0.04 0.95 0.94 3i1zS1 HIS 51 H 0.01 0.19 0.15 -0.55 8.41 8.22 3i1zS1 HIS 51 HA -0.48 0.15 0.48 -0.75 4.63 4.03 3i1zS1 HIS 51 HB2 -0.92 0.03 -0.08 -0.04 3.26 2.25 3i1zS1 HIS 51 HB3 -0.30 -0.02 0.17 -0.04 3.20 3.00 3i1zS1 HIS 51 HD2 0.00 0.05 -0.19 -0.04 6.97 6.79 3i1zS1 HIS 51 HE1 0.02 0.12 -0.30 -0.04 7.75 7.54 3i1zS1 ASN 52 H -0.37 0.50 0.32 -0.55 8.53 8.44 3i1zS1 ASN 52 HA -0.04 0.20 0.59 -0.75 4.76 4.76 3i1zS1 ASN 52 HB2 -0.04 0.28 -0.12 -0.04 2.88 2.96 3i1zS1 ASN 52 HB3 -0.08 -0.04 0.07 -0.04 2.79 2.70 3i1zS1 ASN 52 HD21 -0.06 -0.11 0.04 -0.04 7.03 6.85 3i1zS1 ASN 52 HD22 -0.04 0.57 0.18 -0.04 7.74 8.41 3i1zS1 GLY 53 H -0.40 0.05 -0.52 -0.55 8.43 7.01 3i1zS1 GLY 53 HA2 0.20 0.00 0.28 -0.51 4.01 3.98 3i1zS1 GLY 53 HA3 0.02 0.24 0.84 -0.51 4.01 4.60 3i1zS1 ARG 54 H -0.34 -0.02 -0.14 -0.55 8.46 7.40 3i1zS1 ARG 54 HA -0.02 0.21 0.92 -0.75 4.34 4.70 3i1zS1 ARG 54 HB2 -0.06 0.01 -0.09 -0.04 1.90 1.71 3i1zS1 ARG 54 HB3 -0.03 0.04 -0.02 -0.04 1.80 1.75 3i1zS1 ARG 54 HG2 -0.05 0.07 -0.11 -0.04 1.67 1.54 3i1zS1 ARG 54 HG3 -0.13 -0.11 -0.03 -0.04 1.67 1.36 3i1zS1 ARG 54 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.08 3i1zS1 ARG 54 HD3 -0.04 0.11 -0.01 -0.04 3.22 3.23 3i1zS1 GLN 55 H -0.38 0.10 0.18 -0.55 8.47 7.82 3i1zS1 GLN 55 HA -0.22 0.16 0.56 -0.75 4.36 4.11 3i1zS1 GLN 55 HB2 -0.10 -0.02 -0.17 -0.04 2.15 1.82 3i1zS1 GLN 55 HB3 -0.08 0.06 -0.13 -0.04 2.02 1.83 3i1zS1 GLN 55 HG2 -0.01 0.17 0.06 -0.04 2.40 2.57 3i1zS1 GLN 55 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.31 3i1zS1 GLN 55 HE21 0.12 -0.01 0.03 -0.04 6.97 7.07 3i1zS1 GLN 55 HE22 0.08 0.07 0.07 -0.04 7.69 7.86 3i1zS1 HIS 56 H 0.03 0.18 0.02 -0.55 8.41 8.09 3i1zS1 HIS 56 HA -0.17 0.27 0.47 -0.75 4.63 4.45 3i1zS1 HIS 56 HB2 -0.12 -0.04 0.07 -0.04 3.26 3.13 3i1zS1 HIS 56 HB3 -0.15 0.20 -0.29 -0.04 3.20 2.91 3i1zS1 HIS 56 HD2 -0.46 0.15 -0.15 -0.04 6.97 6.47 3i1zS1 HIS 56 HE1 -0.04 0.03 -0.12 -0.04 7.75 7.58 3i1zS1 VAL 57 H -0.08 0.31 0.25 -0.55 8.24 8.17 3i1zS1 VAL 57 HA -0.01 0.02 0.37 -0.75 4.13 3.75 3i1zS1 VAL 57 HB 0.00 0.06 0.09 -0.04 2.12 2.23 3i1zS1 VAL 57 HG13 -0.05 -0.01 0.06 -0.04 0.97 0.93 3i1zS1 VAL 57 HG23 0.01 0.04 0.12 -0.04 0.95 1.08 3i1zS1 PRO 58 HA 0.01 0.06 0.53 -0.51 4.44 4.52 3i1zS1 PRO 58 HB2 0.04 0.02 -0.00 -0.04 2.28 2.29 3i1zS1 PRO 58 HB3 0.02 -0.01 0.14 -0.04 2.02 2.14 3i1zS1 PRO 58 HG2 0.01 0.01 0.14 -0.04 2.03 2.15 3i1zS1 PRO 58 HG3 0.01 0.00 0.10 -0.04 2.03 2.10 3i1zS1 PRO 58 HD2 0.00 0.02 0.26 -0.04 3.68 3.91 3i1zS1 PRO 58 HD3 0.01 0.17 0.22 -0.04 3.65 4.00 3i1zS1 VAL 59 H -0.00 0.53 0.39 -0.55 8.24 8.61 3i1zS1 VAL 59 HA -0.01 0.07 0.78 -0.75 4.13 4.22 3i1zS1 VAL 59 HB -0.04 0.12 0.08 -0.04 2.12 2.24 3i1zS1 VAL 59 HG13 -0.19 -0.05 -0.01 -0.04 0.97 0.68 3i1zS1 VAL 59 HG23 0.05 0.05 -0.10 -0.04 0.95 0.91 3i1zS1 PHE 60 H -0.01 0.15 0.06 -0.55 8.34 7.99 3i1zS1 PHE 60 HA -0.06 0.32 0.91 -0.75 4.62 5.03 3i1zS1 PHE 60 HB2 -0.06 -0.03 -0.07 -0.04 3.15 2.95 3i1zS1 PHE 60 HB3 -0.08 -0.09 0.14 -0.04 3.06 2.99 3i1zS1 PHE 60 HD2 -0.04 -0.06 -0.10 -0.04 7.28 7.03 3i1zS1 PHE 60 HE2 -0.02 -0.06 -0.04 -0.04 7.38 7.22 3i1zS1 PHE 60 HZ -0.02 -0.03 -0.06 -0.04 7.32 7.17 3i1zS1 VAL 61 H -0.19 0.19 -0.12 -0.55 8.24 7.57 3i1zS1 VAL 61 HA -0.11 -0.01 0.25 -0.75 4.13 3.51 3i1zS1 VAL 61 HB -0.03 0.10 -0.10 -0.04 2.12 2.06 3i1zS1 VAL 61 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.83 3i1zS1 VAL 61 HG23 -0.14 -0.03 -0.05 -0.04 0.95 0.68 3i1zS1 THR 62 H -0.08 0.06 0.29 -0.55 8.28 8.00 3i1zS1 THR 62 HA 0.05 0.13 0.34 -0.75 4.39 4.15 3i1zS1 THR 62 HB -0.04 -0.16 0.08 -0.04 4.32 4.16 3i1zS1 THR 62 HG23 -0.01 -0.07 0.15 -0.04 1.22 1.25 3i1zS1 ASP 63 H 0.01 0.13 0.16 -0.55 8.40 8.15 3i1zS1 ASP 63 HA 0.01 0.13 0.35 -0.75 4.63 4.38 3i1zS1 ASP 63 HB2 0.01 0.03 0.16 -0.04 2.71 2.86 3i1zS1 ASP 63 HB3 0.00 -0.08 0.13 -0.04 2.70 2.71 3i1zS1 GLU 64 H -0.00 0.02 -0.18 -0.55 8.60 7.89 3i1zS1 GLU 64 HA 0.02 0.28 0.83 -0.75 4.29 4.66 3i1zS1 GLU 64 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 3i1zS1 GLU 64 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 3i1zS1 GLU 64 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 3i1zS1 GLU 64 HG3 0.00 -0.08 0.00 -0.04 2.34 2.22 3i1zS1 MET 65 H -0.01 0.14 -0.46 -0.55 8.47 7.59 3i1zS1 MET 65 HA -0.01 0.05 0.56 -0.75 4.52 4.37 3i1zS1 MET 65 HB2 -0.05 0.07 0.10 -0.04 2.15 2.22 3i1zS1 MET 65 HB3 -0.03 0.05 0.07 -0.04 2.03 2.09 3i1zS1 MET 65 HG2 -0.10 0.07 0.00 -0.04 2.63 2.57 3i1zS1 MET 65 HG3 -0.11 -0.09 0.02 -0.04 2.56 2.34 3i1zS1 MET 65 HE3 -0.32 0.01 0.03 -0.04 2.10 1.78 3i1zS1 VAL 66 H 0.10 0.37 -0.10 -0.55 8.24 8.06 3i1zS1 VAL 66 HA 0.10 0.26 0.73 -0.75 4.13 4.47 3i1zS1 VAL 66 HB 0.07 -0.18 0.14 -0.04 2.12 2.11 3i1zS1 VAL 66 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.82 3i1zS1 VAL 66 HG23 0.03 -0.04 -0.28 -0.04 0.95 0.62 3i1zS1 GLY 67 H 0.16 0.12 0.13 -0.55 8.43 8.30 3i1zS1 GLY 67 HA2 0.07 0.08 0.26 -0.51 4.01 3.90 3i1zS1 GLY 67 HA3 0.08 -0.01 0.36 -0.51 4.01 3.93 3i1zS1 HIS 68 H 0.36 0.01 -1.05 -0.55 8.41 7.19 3i1zS1 HIS 68 HA 0.02 0.14 0.71 -0.75 4.63 4.74 3i1zS1 HIS 68 HB2 0.15 -0.00 -0.11 -0.04 3.26 3.25 3i1zS1 HIS 68 HB3 -0.09 0.01 0.06 -0.04 3.20 3.14 3i1zS1 HIS 68 HD2 -0.06 0.03 -0.01 -0.04 6.97 6.88 3i1zS1 HIS 68 HE1 0.04 0.00 -0.02 -0.04 7.75 7.72 3i1zS1 LYS 69 H 0.02 0.06 0.13 -0.55 8.42 8.07 3i1zS1 LYS 69 HA 0.08 0.42 0.74 -0.75 4.32 4.81 3i1zS1 LYS 69 HB2 -0.02 -0.11 0.03 -0.04 1.87 1.73 3i1zS1 LYS 69 HB3 0.03 0.06 0.04 -0.04 1.79 1.88 3i1zS1 LYS 69 HG2 0.01 -0.05 -0.04 -0.04 1.46 1.34 3i1zS1 LYS 69 HG3 0.02 -0.01 -0.02 -0.04 1.46 1.41 3i1zS1 LYS 69 HD2 0.07 0.19 -0.29 -0.04 1.69 1.62 3i1zS1 LYS 69 HD3 0.07 -0.01 -0.49 -0.04 1.68 1.21 3i1zS1 LYS 69 HE2 0.06 -0.07 -0.01 -0.04 2.99 2.92 3i1zS1 LYS 69 HE3 0.11 0.07 0.02 -0.04 2.99 3.15 3i1zS1 LEU 70 H 0.07 0.38 0.09 -0.55 8.37 8.37 3i1zS1 LEU 70 HA 0.22 0.16 0.54 -0.75 4.35 4.52 3i1zS1 LEU 70 HB2 0.07 -0.02 0.10 -0.04 1.64 1.76 3i1zS1 LEU 70 HB3 0.09 -0.02 -0.07 -0.04 1.64 1.60 3i1zS1 LEU 70 HG 0.08 0.07 -0.10 -0.04 1.64 1.65 3i1zS1 LEU 70 HD13 0.04 0.00 -0.10 -0.04 0.93 0.83 3i1zS1 LEU 70 HD23 0.13 0.02 -0.10 -0.04 0.89 0.90 3i1zS1 GLY 71 H 0.03 0.36 0.01 -0.55 8.43 8.28 3i1zS1 GLY 71 HA2 0.03 0.11 0.42 -0.51 4.01 4.06 3i1zS1 GLY 71 HA3 0.02 0.10 0.33 -0.51 4.01 3.94 3i1zS1 GLU 72 H -0.16 0.19 -0.80 -0.55 8.60 7.28 3i1zS1 GLU 72 HA -0.17 0.13 0.58 -0.75 4.29 4.08 3i1zS1 GLU 72 HB2 -0.58 0.21 -0.02 -0.04 2.09 1.66 3i1zS1 GLU 72 HB3 -0.46 0.00 0.12 -0.04 1.99 1.62 3i1zS1 GLU 72 HG2 -0.11 0.04 -0.03 -0.04 2.34 2.20 3i1zS1 GLU 72 HG3 -0.11 -0.09 -0.05 -0.04 2.34 2.05 3i1zS1 PHE 73 H -0.02 0.29 -0.54 -0.55 8.34 7.51 3i1zS1 PHE 73 HA 0.02 0.16 0.73 -0.75 4.62 4.78 3i1zS1 PHE 73 HB2 0.02 0.08 0.02 -0.04 3.15 3.23 3i1zS1 PHE 73 HB3 0.02 -0.00 0.18 -0.04 3.06 3.21 3i1zS1 PHE 73 HD2 0.02 0.03 0.00 -0.04 7.28 7.29 3i1zS1 PHE 73 HE2 -0.00 -0.01 -0.10 -0.04 7.38 7.23 3i1zS1 PHE 73 HZ -0.12 -0.09 -0.07 -0.04 7.32 7.00 3i1zS1 ALA 74 H 0.04 0.18 -0.31 -0.55 8.40 7.75 3i1zS1 ALA 74 HA 0.04 0.22 0.77 -0.75 4.34 4.63 3i1zS1 ALA 74 HB3 0.02 -0.01 -0.11 -0.04 1.41 1.26 3i1zS1 PRO 75 HA 0.01 -0.05 0.39 -0.51 4.44 4.29 3i1zS1 PRO 75 HB2 0.03 0.09 -0.10 -0.04 2.28 2.27 3i1zS1 PRO 75 HB3 0.03 -0.01 0.06 -0.04 2.02 2.07 3i1zS1 PRO 75 HG2 0.03 0.04 0.02 -0.04 2.03 2.07 3i1zS1 PRO 75 HG3 0.05 0.03 -0.00 -0.04 2.03 2.06 3i1zS1 PRO 75 HD2 0.05 0.24 -0.17 -0.04 3.68 3.77 3i1zS1 PRO 75 HD3 0.05 0.09 -0.16 -0.04 3.65 3.59 3i1zS1 THR 76 H 0.01 -0.02 0.24 -0.55 8.28 7.96 3i1zS1 THR 76 HA -0.01 0.31 0.87 -0.75 4.39 4.81 3i1zS1 THR 76 HB 0.01 -0.00 0.10 -0.04 4.32 4.39 3i1zS1 THR 76 HG23 0.02 0.04 0.08 -0.04 1.22 1.32 3i1zS1 ARG 77 H 0.02 0.00 0.15 -0.55 8.46 8.08 3i1zS1 ARG 77 HA 0.03 0.10 0.57 -0.75 4.34 4.29 3i1zS1 ARG 77 HB2 0.03 -0.04 0.13 -0.04 1.90 1.98 3i1zS1 ARG 77 HB3 0.04 0.02 -0.06 -0.04 1.80 1.76 3i1zS1 ARG 77 HG2 0.02 0.05 0.01 -0.04 1.67 1.71 3i1zS1 ARG 77 HG3 0.02 -0.04 0.04 -0.04 1.67 1.65 3i1zS1 ARG 77 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 3i1zS1 ARG 77 HD3 0.02 0.01 0.01 -0.04 3.22 3.21 3i1zS1 THR 78 H 0.03 0.18 0.15 -0.55 8.28 8.09 3i1zS1 THR 78 HA 0.09 0.13 0.89 -0.75 4.39 4.74 3i1zS1 THR 78 HB -0.01 0.11 0.03 -0.04 4.32 4.40 3i1zS1 THR 78 HG23 0.01 0.03 -0.11 -0.04 1.22 1.10 3i1zS1 TYR 79 H 0.35 0.13 0.05 -0.55 8.29 8.27 3i1zS1 TYR 79 HA 0.00 0.10 0.58 -0.75 4.56 4.48 3i1zS1 TYR 79 HB2 0.00 -0.05 0.11 -0.04 3.06 3.08 3i1zS1 TYR 79 HB3 0.00 0.02 0.04 -0.04 2.98 3.00 3i1zS1 TYR 79 HD2 0.00 -0.04 0.01 -0.04 7.15 7.08 3i1zS1 TYR 79 HE2 0.00 0.00 -0.04 -0.04 6.85 6.77 3i1zS1 ARG 80 H -0.00 0.07 0.04 -0.55 8.46 8.01 3i1zS1 ARG 80 HA -0.19 0.03 0.19 -0.75 4.34 3.61 3i1zS1 ARG 80 HB2 -1.57 -0.06 -0.24 -0.04 1.90 -0.01 3i1zS1 ARG 80 HB3 -0.70 0.31 0.12 -0.04 1.80 1.49 3i1zS1 ARG 80 HG2 -0.27 0.01 -0.00 -0.04 1.67 1.37 3i1zS1 ARG 80 HG3 -0.20 0.01 0.05 -0.04 1.67 1.49 3i1zS1 ARG 80 HD2 -0.07 0.00 0.01 -0.04 3.22 3.12 3i1zS1 ARG 80 HD3 -0.10 -0.01 0.04 -0.04 3.22 3.10