============================================================================= 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 9 1.000 118.936 123.619 -85.798 -99.200 -91.000 HIS 13 0.900 117.758 119.691 -93.085 -99.200 -91.000 TRP 33 1.040 108.609 124.226 -96.837 -99.200 -91.000 TRP6 33 1.020 109.822 123.133 -98.547 -99.200 -91.000 PHE 40 1.000 122.896 131.938 -90.604 -99.200 -91.000 HIS 51 0.900 104.925 126.527 -98.307 -99.200 -91.000 HIS 56 0.900 108.104 127.279-101.905 -99.200 -91.000 PHE 60 1.000 116.058 138.241-103.493 -99.200 -91.000 HIS 68 0.900 114.955 140.643 -86.697 -99.200 -91.000 PHE 73 1.000 112.104 139.137 -91.320 -99.200 -91.000 TYR 79 0.840 91.444 140.581 -90.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qowS1 PRO 1 HA -0.00 -0.09 0.27 -0.51 4.44 4.11 2qowS1 PRO 1 HB2 -0.01 0.02 -0.06 -0.04 2.28 2.19 2qowS1 PRO 1 HB3 -0.00 0.00 0.06 -0.04 2.02 2.03 2qowS1 PRO 1 HG2 -0.02 0.01 0.08 -0.04 2.03 2.07 2qowS1 PRO 1 HG3 -0.01 0.01 0.04 -0.04 2.03 2.03 2qowS1 PRO 1 HD2 -0.01 0.01 0.06 -0.04 3.68 3.70 2qowS1 PRO 1 HD3 -0.01 0.01 0.05 -0.04 3.65 3.67 2qowS1 ARG 2 H 0.00 0.16 0.09 -0.55 8.46 8.16 2qowS1 ARG 2 HA 0.01 0.02 0.28 -0.75 4.34 3.91 2qowS1 ARG 2 HB2 -0.03 0.39 -0.01 -0.04 1.90 2.21 2qowS1 ARG 2 HB3 -0.01 -0.01 0.16 -0.04 1.80 1.89 2qowS1 ARG 2 HG2 -0.03 0.05 -0.00 -0.04 1.67 1.65 2qowS1 ARG 2 HG3 0.02 -0.02 0.03 -0.04 1.67 1.65 2qowS1 ARG 2 HD2 -0.02 0.02 -0.35 -0.04 3.22 2.84 2qowS1 ARG 2 HD3 0.00 -0.00 -0.05 -0.04 3.22 3.13 2qowS1 SER 3 H -0.00 -0.05 -0.69 -0.55 8.46 7.17 2qowS1 SER 3 HA -0.00 -0.00 0.29 -0.75 4.49 4.02 2qowS1 SER 3 HB2 0.00 -0.02 0.09 -0.04 3.95 3.97 2qowS1 SER 3 HB3 0.00 -0.02 -0.01 -0.04 3.93 3.86 2qowS1 LEU 4 H 0.01 0.14 0.19 -0.55 8.37 8.16 2qowS1 LEU 4 HA 0.02 0.18 0.73 -0.75 4.35 4.52 2qowS1 LEU 4 HB2 0.02 0.09 0.02 -0.04 1.64 1.73 2qowS1 LEU 4 HB3 0.03 -0.08 -0.20 -0.04 1.64 1.35 2qowS1 LEU 4 HG 0.04 0.06 -0.08 -0.04 1.64 1.62 2qowS1 LEU 4 HD13 0.08 -0.01 0.04 -0.04 0.93 0.99 2qowS1 LEU 4 HD23 0.07 0.05 0.03 -0.04 0.89 0.99 2qowS1 LYS 5 H 0.00 -0.02 -0.05 -0.55 8.42 7.80 2qowS1 LYS 5 HA 0.00 0.01 0.34 -0.75 4.32 3.92 2qowS1 LYS 5 HB2 0.00 -0.06 0.24 -0.04 1.87 2.02 2qowS1 LYS 5 HB3 0.00 -0.00 0.03 -0.04 1.79 1.78 2qowS1 LYS 5 HG2 0.00 0.01 -0.12 -0.04 1.46 1.31 2qowS1 LYS 5 HG3 0.00 -0.08 -0.39 -0.04 1.46 0.95 2qowS1 LYS 5 HD2 0.01 0.01 -0.55 -0.04 1.69 1.12 2qowS1 LYS 5 HD3 0.00 0.05 -0.12 -0.04 1.68 1.57 2qowS1 LYS 5 HE2 -0.00 -0.02 -0.12 -0.04 2.99 2.81 2qowS1 LYS 5 HE3 -0.00 0.02 -0.07 -0.04 2.99 2.89 2qowS1 LYS 6 H 0.01 0.41 0.36 -0.55 8.42 8.65 2qowS1 LYS 6 HA 0.01 0.06 0.77 -0.75 4.32 4.40 2qowS1 LYS 6 HB2 0.01 0.00 0.16 -0.04 1.87 2.00 2qowS1 LYS 6 HB3 0.01 -0.00 0.05 -0.04 1.79 1.81 2qowS1 LYS 6 HG2 0.00 -0.19 -0.69 -0.04 1.46 0.55 2qowS1 LYS 6 HG3 0.00 -0.01 -0.07 -0.04 1.46 1.35 2qowS1 LYS 6 HD2 0.00 0.09 0.02 -0.04 1.69 1.76 2qowS1 LYS 6 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.54 2qowS1 LYS 6 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2qowS1 LYS 6 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 2qowS1 GLY 7 H 0.02 0.11 0.03 -0.55 8.43 8.04 2qowS1 GLY 7 HA2 0.05 0.02 0.27 -0.51 4.01 3.84 2qowS1 GLY 7 HA3 0.05 0.21 1.00 -0.51 4.01 4.76 2qowS1 PRO 8 HA 0.08 0.02 0.46 -0.51 4.44 4.49 2qowS1 PRO 8 HB2 -0.00 0.02 0.17 -0.04 2.28 2.43 2qowS1 PRO 8 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 2qowS1 PRO 8 HG2 -0.04 0.07 0.08 -0.04 2.03 2.10 2qowS1 PRO 8 HG3 -0.00 0.04 0.04 -0.04 2.03 2.07 2qowS1 PRO 8 HD2 0.01 0.14 0.18 -0.04 3.68 3.98 2qowS1 PRO 8 HD3 0.01 -0.26 0.20 -0.04 3.65 3.57 2qowS1 PHE 9 H 0.23 0.11 0.30 -0.55 8.34 8.43 2qowS1 PHE 9 HA 0.05 0.07 0.45 -0.75 4.62 4.44 2qowS1 PHE 9 HB2 0.03 0.12 0.15 -0.04 3.15 3.40 2qowS1 PHE 9 HB3 0.03 0.00 0.12 -0.04 3.06 3.17 2qowS1 PHE 9 HD2 0.02 0.08 -0.05 -0.04 7.28 7.29 2qowS1 PHE 9 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.29 2qowS1 PHE 9 HZ -0.05 -0.05 -0.01 -0.04 7.32 7.17 2qowS1 ILE 10 H -0.98 0.16 0.02 -0.55 8.25 6.90 2qowS1 ILE 10 HA -0.40 0.04 0.62 -0.75 4.18 3.68 2qowS1 ILE 10 HB -0.30 -0.05 0.10 -0.04 1.89 1.61 2qowS1 ILE 10 HG12 0.63 0.04 -0.10 -0.04 1.49 2.01 2qowS1 ILE 10 HG13 0.12 0.12 -1.06 -0.04 1.21 0.35 2qowS1 ILE 10 HG23 -0.22 -0.00 0.07 -0.04 0.93 0.74 2qowS1 ILE 10 HD13 0.01 -0.01 0.04 -0.04 0.88 0.88 2qowS1 ASP 11 H -0.64 0.15 0.07 -0.55 8.40 7.43 2qowS1 ASP 11 HA -0.50 0.07 0.40 -0.75 4.63 3.85 2qowS1 ASP 11 HB2 -0.31 -0.06 0.09 -0.04 2.71 2.39 2qowS1 ASP 11 HB3 -0.95 -0.02 0.11 -0.04 2.70 1.79 2qowS1 LEU 12 H -0.30 0.18 0.22 -0.55 8.37 7.92 2qowS1 LEU 12 HA -0.12 0.16 0.52 -0.75 4.35 4.15 2qowS1 LEU 12 HB2 0.00 -0.01 0.18 -0.04 1.64 1.78 2qowS1 LEU 12 HB3 0.09 0.04 0.02 -0.04 1.64 1.74 2qowS1 LEU 12 HG -0.01 0.05 0.07 -0.04 1.64 1.71 2qowS1 LEU 12 HD13 0.05 0.01 0.03 -0.04 0.93 0.97 2qowS1 LEU 12 HD23 0.00 -0.01 0.07 -0.04 0.89 0.92 2qowS1 HIS 13 H -0.59 -0.01 -0.50 -0.55 8.41 6.77 2qowS1 HIS 13 HA -0.00 0.19 0.53 -0.75 4.63 4.59 2qowS1 HIS 13 HB2 0.04 -0.01 -0.08 -0.04 3.26 3.18 2qowS1 HIS 13 HB3 0.04 0.08 0.08 -0.04 3.20 3.36 2qowS1 HIS 13 HD2 0.06 0.02 -0.01 -0.04 6.97 6.99 2qowS1 HIS 13 HE1 0.05 0.06 0.01 -0.04 7.75 7.82 2qowS1 LEU 14 H -0.11 0.34 -0.26 -0.55 8.37 7.79 2qowS1 LEU 14 HA -0.03 0.20 0.79 -0.75 4.35 4.55 2qowS1 LEU 14 HB2 -0.12 0.05 -0.01 -0.04 1.64 1.52 2qowS1 LEU 14 HB3 -0.07 -0.10 0.02 -0.04 1.64 1.45 2qowS1 LEU 14 HG -0.23 0.20 0.13 -0.04 1.64 1.70 2qowS1 LEU 14 HD13 -0.36 0.03 -0.17 -0.04 0.93 0.39 2qowS1 LEU 14 HD23 -0.20 -0.06 0.00 -0.04 0.89 0.59 2qowS1 LEU 15 H -0.17 0.31 0.03 -0.55 8.37 7.99 2qowS1 LEU 15 HA -0.20 0.04 0.37 -0.75 4.35 3.81 2qowS1 LEU 15 HB2 -0.22 0.09 0.12 -0.04 1.64 1.59 2qowS1 LEU 15 HB3 -0.11 0.06 -0.03 -0.04 1.64 1.52 2qowS1 LEU 15 HG -0.32 -0.01 0.03 -0.04 1.64 1.30 2qowS1 LEU 15 HD13 -0.11 0.02 0.01 -0.04 0.93 0.81 2qowS1 LEU 15 HD23 -0.08 -0.02 0.05 -0.04 0.89 0.80 2qowS1 LYS 16 H -0.05 0.08 -0.79 -0.55 8.42 7.10 2qowS1 LYS 16 HA -0.03 0.08 0.35 -0.75 4.32 3.97 2qowS1 LYS 16 HB2 0.01 0.24 0.08 -0.04 1.87 2.16 2qowS1 LYS 16 HB3 0.01 0.03 -0.04 -0.04 1.79 1.75 2qowS1 LYS 16 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.42 2qowS1 LYS 16 HG3 0.02 -0.01 -0.00 -0.04 1.46 1.42 2qowS1 LYS 16 HD2 0.01 0.01 -0.11 -0.04 1.69 1.55 2qowS1 LYS 16 HD3 -0.01 0.01 -0.43 -0.04 1.68 1.21 2qowS1 LYS 16 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.91 2qowS1 LYS 16 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 2qowS1 LYS 17 H -0.04 0.24 -0.16 -0.55 8.42 7.91 2qowS1 LYS 17 HA -0.03 0.14 0.50 -0.75 4.32 4.17 2qowS1 LYS 17 HB2 -0.05 0.04 0.09 -0.04 1.87 1.91 2qowS1 LYS 17 HB3 -0.05 0.05 -0.00 -0.04 1.79 1.75 2qowS1 LYS 17 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 2qowS1 LYS 17 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 2qowS1 LYS 17 HD2 -0.02 0.04 -0.01 -0.04 1.69 1.66 2qowS1 LYS 17 HD3 -0.02 -0.00 -0.09 -0.04 1.68 1.53 2qowS1 LYS 17 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2qowS1 LYS 17 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2qowS1 VAL 18 H -0.08 0.36 -0.09 -0.55 8.24 7.88 2qowS1 VAL 18 HA -0.08 0.13 0.40 -0.75 4.13 3.83 2qowS1 VAL 18 HB -0.13 0.04 0.04 -0.04 2.12 2.03 2qowS1 VAL 18 HG13 -0.15 -0.00 -0.00 -0.04 0.97 0.77 2qowS1 VAL 18 HG23 -0.09 0.00 -0.11 -0.04 0.95 0.72 2qowS1 GLU 19 H -0.07 0.54 -0.22 -0.55 8.60 8.30 2qowS1 GLU 19 HA -0.03 0.03 0.46 -0.75 4.29 3.99 2qowS1 GLU 19 HB2 -0.05 0.30 0.19 -0.04 2.09 2.48 2qowS1 GLU 19 HB3 -0.03 0.04 -0.02 -0.04 1.99 1.94 2qowS1 GLU 19 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 2qowS1 GLU 19 HG3 -0.02 -0.01 0.08 -0.04 2.34 2.35 2qowS1 LYS 20 H -0.04 0.19 -0.82 -0.55 8.42 7.20 2qowS1 LYS 20 HA -0.02 0.10 0.73 -0.75 4.32 4.37 2qowS1 LYS 20 HB2 -0.02 0.18 0.11 -0.04 1.87 2.10 2qowS1 LYS 20 HB3 -0.03 0.08 0.08 -0.04 1.79 1.88 2qowS1 LYS 20 HG2 -0.02 -0.03 0.14 -0.04 1.46 1.52 2qowS1 LYS 20 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.40 2qowS1 LYS 20 HD2 -0.02 0.05 -0.03 -0.04 1.69 1.65 2qowS1 LYS 20 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.61 2qowS1 LYS 20 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2qowS1 LYS 20 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 2qowS1 ALA 21 H -0.04 0.15 -0.28 -0.55 8.40 7.68 2qowS1 ALA 21 HA -0.03 0.18 0.81 -0.75 4.34 4.55 2qowS1 ALA 21 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 2qowS1 VAL 22 H -0.04 0.74 0.20 -0.55 8.24 8.59 2qowS1 VAL 22 HA -0.03 0.06 0.31 -0.75 4.13 3.72 2qowS1 VAL 22 HB -0.02 -0.05 0.11 -0.04 2.12 2.11 2qowS1 VAL 22 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.76 2qowS1 VAL 22 HG23 -0.03 0.11 -0.03 -0.04 0.95 0.96 2qowS1 GLU 23 H -0.02 0.09 -0.41 -0.55 8.60 7.71 2qowS1 GLU 23 HA -0.01 0.14 0.69 -0.75 4.29 4.36 2qowS1 GLU 23 HB2 -0.01 -0.02 0.02 -0.04 2.09 2.05 2qowS1 GLU 23 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 2qowS1 GLU 23 HG2 -0.01 0.07 -0.00 -0.04 2.34 2.36 2qowS1 GLU 23 HG3 -0.01 -0.06 -0.11 -0.04 2.34 2.12 2qowS1 SER 24 H -0.02 0.05 -0.37 -0.55 8.46 7.57 2qowS1 SER 24 HA -0.01 -0.01 0.45 -0.75 4.49 4.16 2qowS1 SER 24 HB2 -0.02 -0.13 0.18 -0.04 3.95 3.95 2qowS1 SER 24 HB3 -0.02 0.06 0.19 -0.04 3.93 4.12 2qowS1 GLY 25 H -0.02 0.13 -0.83 -0.55 8.43 7.17 2qowS1 GLY 25 HA2 -0.02 -0.02 0.24 -0.51 4.01 3.70 2qowS1 GLY 25 HA3 -0.02 0.07 0.60 -0.51 4.01 4.15 2qowS1 ASP 26 H -0.02 0.04 0.15 -0.55 8.40 8.02 2qowS1 ASP 26 HA -0.06 0.11 0.62 -0.75 4.63 4.55 2qowS1 ASP 26 HB2 -0.02 -0.00 -0.01 -0.04 2.71 2.65 2qowS1 ASP 26 HB3 -0.06 -0.04 0.13 -0.04 2.70 2.69 2qowS1 LYS 27 H -0.07 0.18 0.10 -0.55 8.42 8.08 2qowS1 LYS 27 HA -0.02 0.05 0.43 -0.75 4.32 4.03 2qowS1 LYS 27 HB2 -0.03 -0.28 0.23 -0.04 1.87 1.75 2qowS1 LYS 27 HB3 -0.02 0.17 0.01 -0.04 1.79 1.90 2qowS1 LYS 27 HG2 -0.05 -0.03 -0.15 -0.04 1.46 1.19 2qowS1 LYS 27 HG3 -0.04 -0.02 -0.00 -0.04 1.46 1.35 2qowS1 LYS 27 HD2 -0.03 -0.01 -0.10 -0.04 1.69 1.50 2qowS1 LYS 27 HD3 -0.03 -0.09 -0.07 -0.04 1.68 1.45 2qowS1 LYS 27 HE2 -0.03 0.11 -0.87 -0.04 2.99 2.16 2qowS1 LYS 27 HE3 -0.02 0.10 -0.28 -0.04 2.99 2.74 2qowS1 LYS 28 H -0.03 0.08 0.13 -0.55 8.42 8.05 2qowS1 LYS 28 HA -0.02 0.03 0.41 -0.75 4.32 3.99 2qowS1 LYS 28 HB2 -0.03 -0.00 0.11 -0.04 1.87 1.90 2qowS1 LYS 28 HB3 -0.02 -0.05 0.14 -0.04 1.79 1.82 2qowS1 LYS 28 HG2 -0.05 0.17 -0.10 -0.04 1.46 1.43 2qowS1 LYS 28 HG3 -0.04 -0.04 -0.01 -0.04 1.46 1.33 2qowS1 LYS 28 HD2 -0.03 -0.09 0.13 -0.04 1.69 1.66 2qowS1 LYS 28 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 2qowS1 LYS 28 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 2qowS1 LYS 28 HE3 -0.02 -0.02 0.05 -0.04 2.99 2.96 2qowS1 PRO 29 HA -0.16 0.25 0.19 -0.51 4.44 4.20 2qowS1 PRO 29 HB2 -0.08 -0.09 -0.23 -0.04 2.28 1.85 2qowS1 PRO 29 HB3 -0.00 0.02 -0.11 -0.04 2.02 1.88 2qowS1 PRO 29 HG2 -0.07 -0.01 -0.12 -0.04 2.03 1.79 2qowS1 PRO 29 HG3 -0.02 0.04 -0.04 -0.04 2.03 1.97 2qowS1 PRO 29 HD2 -0.03 0.05 0.18 -0.04 3.68 3.84 2qowS1 PRO 29 HD3 0.01 0.14 0.14 -0.04 3.65 3.89 2qowS1 LEU 30 H -0.14 -0.05 -0.03 -0.55 8.37 7.60 2qowS1 LEU 30 HA -0.12 0.22 0.93 -0.75 4.35 4.62 2qowS1 LEU 30 HB2 -0.13 -0.15 0.26 -0.04 1.64 1.58 2qowS1 LEU 30 HB3 -0.10 -0.02 0.02 -0.04 1.64 1.50 2qowS1 LEU 30 HG -0.16 0.57 0.00 -0.04 1.64 2.01 2qowS1 LEU 30 HD13 -0.13 -0.05 -0.08 -0.04 0.93 0.62 2qowS1 LEU 30 HD23 -0.09 0.03 -0.13 -0.04 0.89 0.65 2qowS1 ARG 31 H -0.21 0.22 0.01 -0.55 8.46 7.92 2qowS1 ARG 31 HA -0.49 0.15 0.63 -0.75 4.34 3.86 2qowS1 ARG 31 HB2 -0.37 0.00 0.19 -0.04 1.90 1.68 2qowS1 ARG 31 HB3 -1.31 -0.00 0.03 -0.04 1.80 0.47 2qowS1 ARG 31 HG2 -0.49 0.01 -0.01 -0.04 1.67 1.15 2qowS1 ARG 31 HG3 -0.50 -0.01 -0.07 -0.04 1.67 1.04 2qowS1 ARG 31 HD2 -0.20 -0.07 -0.05 -0.04 3.22 2.86 2qowS1 ARG 31 HD3 -0.16 0.02 0.01 -0.04 3.22 3.05 2qowS1 THR 32 H -0.32 0.76 0.51 -0.55 8.28 8.68 2qowS1 THR 32 HA -0.45 0.18 0.75 -0.75 4.39 4.11 2qowS1 THR 32 HB -0.05 -0.03 -0.01 -0.04 4.32 4.18 2qowS1 THR 32 HG23 0.20 -0.12 0.08 -0.04 1.22 1.35 2qowS1 TRP 33 H 0.49 0.15 0.14 -0.55 7.97 8.20 2qowS1 TRP 33 HA 0.10 0.28 0.91 -0.75 4.62 5.16 2qowS1 TRP 33 HB2 0.04 -0.01 0.05 -0.04 3.23 3.27 2qowS1 TRP 33 HB3 0.03 0.06 0.17 -0.04 3.23 3.44 2qowS1 TRP 33 HD1 -0.15 0.08 -0.15 -0.04 7.22 6.95 2qowS1 TRP 33 HE1 -0.95 0.04 -0.19 -0.04 10.20 9.06 2qowS1 TRP 33 HE3 0.05 -0.08 0.02 -0.04 7.59 7.54 2qowS1 TRP 33 HZ2 0.05 0.03 -0.11 -0.04 7.44 7.37 2qowS1 TRP 33 HZ3 0.04 0.06 0.00 -0.04 7.13 7.19 2qowS1 TRP 33 HH2 0.09 0.03 -0.06 -0.04 7.19 7.21 2qowS1 SER 34 H 0.13 0.16 -0.05 -0.55 8.46 8.15 2qowS1 SER 34 HA 0.11 0.08 0.43 -0.75 4.49 4.36 2qowS1 SER 34 HB2 -0.02 -0.02 0.15 -0.04 3.95 4.02 2qowS1 SER 34 HB3 0.04 -0.03 0.07 -0.04 3.93 3.98 2qowS1 ARG 35 H 0.14 0.19 -1.21 -0.55 8.46 7.03 2qowS1 ARG 35 HA 0.10 0.05 0.13 -0.75 4.34 3.87 2qowS1 ARG 35 HB2 0.12 -0.05 -0.15 -0.04 1.90 1.78 2qowS1 ARG 35 HB3 0.12 0.13 -0.07 -0.04 1.80 1.93 2qowS1 ARG 35 HG2 0.18 0.12 0.05 -0.04 1.67 1.98 2qowS1 ARG 35 HG3 0.13 -0.07 -0.12 -0.04 1.67 1.57 2qowS1 ARG 35 HD2 0.14 0.02 0.03 -0.04 3.22 3.37 2qowS1 ARG 35 HD3 0.11 -0.10 -0.05 -0.04 3.22 3.14 2qowS1 ARG 36 H 0.12 0.17 -0.35 -0.55 8.46 7.85 2qowS1 ARG 36 HA 0.11 0.03 0.37 -0.75 4.34 4.10 2qowS1 ARG 36 HB2 0.14 -0.00 0.02 -0.04 1.90 2.01 2qowS1 ARG 36 HB3 0.11 0.02 0.08 -0.04 1.80 1.97 2qowS1 ARG 36 HG2 0.13 0.07 0.09 -0.04 1.67 1.93 2qowS1 ARG 36 HG3 0.12 -0.08 -0.03 -0.04 1.67 1.64 2qowS1 ARG 36 HD2 0.13 -0.01 0.01 -0.04 3.22 3.31 2qowS1 ARG 36 HD3 0.14 -0.02 -0.00 -0.04 3.22 3.29 2qowS1 SER 37 H 0.08 0.67 -0.51 -0.55 8.46 8.15 2qowS1 SER 37 HA 0.08 0.19 0.78 -0.75 4.49 4.78 2qowS1 SER 37 HB2 0.01 0.04 0.03 -0.04 3.95 4.00 2qowS1 SER 37 HB3 -0.02 0.05 0.22 -0.04 3.93 4.14 2qowS1 THR 38 H 0.16 0.24 0.19 -0.55 8.28 8.32 2qowS1 THR 38 HA 0.15 0.18 0.77 -0.75 4.39 4.74 2qowS1 THR 38 HB 0.09 -0.03 0.11 -0.04 4.32 4.44 2qowS1 THR 38 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.10 2qowS1 ILE 39 H 0.16 0.00 0.20 -0.55 8.25 8.05 2qowS1 ILE 39 HA 0.14 -0.02 0.31 -0.75 4.18 3.85 2qowS1 ILE 39 HB 0.06 -0.09 -0.14 -0.04 1.89 1.68 2qowS1 ILE 39 HG12 -0.03 0.02 -0.23 -0.04 1.49 1.21 2qowS1 ILE 39 HG13 0.19 0.00 0.06 -0.04 1.21 1.42 2qowS1 ILE 39 HG23 -0.06 0.02 -0.03 -0.04 0.93 0.82 2qowS1 ILE 39 HD13 0.28 -0.10 -0.41 -0.04 0.88 0.61 2qowS1 PHE 40 H 0.19 0.15 0.16 -0.55 8.34 8.29 2qowS1 PHE 40 HA -0.01 0.30 0.93 -0.75 4.62 5.08 2qowS1 PHE 40 HB2 -0.04 -0.03 0.08 -0.04 3.15 3.12 2qowS1 PHE 40 HB3 -0.03 -0.19 0.01 -0.04 3.06 2.82 2qowS1 PHE 40 HD2 -0.02 0.03 -0.25 -0.04 7.28 7.00 2qowS1 PHE 40 HE2 -0.03 -0.01 -0.01 -0.04 7.38 7.28 2qowS1 PHE 40 HZ -0.05 0.03 -0.04 -0.04 7.32 7.21 2qowS1 PRO 41 HA 0.02 0.20 0.44 -0.51 4.44 4.59 2qowS1 PRO 41 HB2 0.00 0.05 -0.00 -0.04 2.28 2.29 2qowS1 PRO 41 HB3 -0.01 0.07 0.07 -0.04 2.02 2.10 2qowS1 PRO 41 HG2 0.01 -0.03 0.09 -0.04 2.03 2.05 2qowS1 PRO 41 HG3 -0.05 0.07 0.06 -0.04 2.03 2.07 2qowS1 PRO 41 HD2 -0.17 0.10 0.26 -0.04 3.68 3.83 2qowS1 PRO 41 HD3 -0.12 0.21 0.13 -0.04 3.65 3.83 2qowS1 ASN 42 H 0.11 0.10 -0.17 -0.55 8.53 8.03 2qowS1 ASN 42 HA 0.03 0.14 0.46 -0.75 4.76 4.64 2qowS1 ASN 42 HB2 0.03 0.05 0.01 -0.04 2.88 2.94 2qowS1 ASN 42 HB3 0.07 0.01 0.06 -0.04 2.79 2.89 2qowS1 ASN 42 HD21 -0.01 -0.03 -0.11 -0.04 7.03 6.84 2qowS1 ASN 42 HD22 0.00 0.06 -0.31 -0.04 7.74 7.46 2qowS1 MET 43 H 0.09 0.10 -0.43 -0.55 8.47 7.69 2qowS1 MET 43 HA -0.03 0.15 0.49 -0.75 4.52 4.38 2qowS1 MET 43 HB2 0.02 0.05 0.07 -0.04 2.15 2.24 2qowS1 MET 43 HB3 -0.06 -0.03 0.11 -0.04 2.03 2.01 2qowS1 MET 43 HG2 -0.07 0.00 -0.09 -0.04 2.63 2.44 2qowS1 MET 43 HG3 0.07 -0.11 -0.04 -0.04 2.56 2.45 2qowS1 MET 43 HE3 -0.13 -0.00 -0.06 -0.04 2.10 1.87 2qowS1 ILE 44 H 0.02 0.24 -0.89 -0.55 8.25 7.07 2qowS1 ILE 44 HA 0.01 0.00 0.35 -0.75 4.18 3.79 2qowS1 ILE 44 HB 0.01 0.09 0.17 -0.04 1.89 2.12 2qowS1 ILE 44 HG12 0.02 -0.04 -0.38 -0.04 1.49 1.06 2qowS1 ILE 44 HG13 0.01 0.18 -0.09 -0.04 1.21 1.28 2qowS1 ILE 44 HG23 0.01 -0.02 0.02 -0.04 0.93 0.89 2qowS1 ILE 44 HD13 0.01 -0.05 -0.03 -0.04 0.88 0.77 2qowS1 GLY 45 H 0.04 0.82 0.31 -0.55 8.43 9.05 2qowS1 GLY 45 HA2 0.20 -0.09 0.17 -0.51 4.01 3.78 2qowS1 GLY 45 HA3 0.11 -0.03 0.33 -0.51 4.01 3.90 2qowS1 LEU 46 H -0.08 0.14 0.03 -0.55 8.37 7.91 2qowS1 LEU 46 HA -0.25 0.18 0.83 -0.75 4.35 4.36 2qowS1 LEU 46 HB2 -0.14 0.25 0.09 -0.04 1.64 1.80 2qowS1 LEU 46 HB3 -0.23 -0.04 -0.16 -0.04 1.64 1.17 2qowS1 LEU 46 HG -0.09 -0.09 -0.06 -0.04 1.64 1.36 2qowS1 LEU 46 HD13 -0.12 0.01 -0.03 -0.04 0.93 0.74 2qowS1 LEU 46 HD23 -0.05 -0.01 -0.42 -0.04 0.89 0.38 2qowS1 THR 47 H -0.49 0.18 0.08 -0.55 8.28 7.49 2qowS1 THR 47 HA -1.97 0.01 0.36 -0.75 4.39 2.04 2qowS1 THR 47 HB -0.24 0.07 -0.17 -0.04 4.32 3.94 2qowS1 THR 47 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.16 2qowS1 ILE 48 H -0.47 0.33 0.31 -0.55 8.25 7.87 2qowS1 ILE 48 HA -0.17 0.01 1.04 -0.75 4.18 4.30 2qowS1 ILE 48 HB -0.09 0.30 0.21 -0.04 1.89 2.27 2qowS1 ILE 48 HG12 -0.16 -0.05 -0.18 -0.04 1.49 1.06 2qowS1 ILE 48 HG13 -0.31 -0.10 -0.97 -0.04 1.21 -0.21 2qowS1 ILE 48 HG23 -0.09 -0.02 -0.07 -0.04 0.93 0.71 2qowS1 ILE 48 HD13 -0.11 0.00 0.12 -0.04 0.88 0.84 2qowS1 ALA 49 H -0.12 0.63 0.20 -0.55 8.40 8.55 2qowS1 ALA 49 HA -0.01 0.32 0.79 -0.75 4.34 4.69 2qowS1 ALA 49 HB3 -0.13 -0.04 -0.31 -0.04 1.41 0.90 2qowS1 VAL 50 H 0.01 0.69 0.20 -0.55 8.24 8.59 2qowS1 VAL 50 HA -0.06 0.14 0.96 -0.75 4.13 4.41 2qowS1 VAL 50 HB 0.04 0.08 0.14 -0.04 2.12 2.33 2qowS1 VAL 50 HG13 0.06 0.04 -0.16 -0.04 0.97 0.87 2qowS1 VAL 50 HG23 0.01 0.01 -0.13 -0.04 0.95 0.81 2qowS1 HIS 51 H -0.18 0.54 0.32 -0.55 8.41 8.54 2qowS1 HIS 51 HA -0.21 0.14 0.34 -0.75 4.63 4.15 2qowS1 HIS 51 HB2 -0.99 -0.03 -0.09 -0.04 3.26 2.11 2qowS1 HIS 51 HB3 -0.72 -0.01 -0.07 -0.04 3.20 2.36 2qowS1 HIS 51 HD2 -0.83 -0.04 -0.18 -0.04 6.97 5.87 2qowS1 HIS 51 HE1 0.07 0.07 -0.80 -0.04 7.75 7.05 2qowS1 ASN 52 H -0.34 0.19 0.17 -0.55 8.53 8.00 2qowS1 ASN 52 HA 0.17 0.19 0.96 -0.75 4.76 5.33 2qowS1 ASN 52 HB2 0.05 -0.03 0.02 -0.04 2.88 2.88 2qowS1 ASN 52 HB3 0.02 0.12 -0.08 -0.04 2.79 2.82 2qowS1 ASN 52 HD21 -0.02 -0.03 0.12 -0.04 7.03 7.05 2qowS1 ASN 52 HD22 0.01 0.10 0.04 -0.04 7.74 7.85 2qowS1 GLY 53 H -0.07 -0.10 0.23 -0.55 8.43 7.95 2qowS1 GLY 53 HA2 0.24 0.17 0.71 -0.51 4.01 4.61 2qowS1 GLY 53 HA3 0.10 0.07 0.29 -0.51 4.01 3.97 2qowS1 ARG 54 H -0.09 -0.00 0.24 -0.55 8.46 8.05 2qowS1 ARG 54 HA 0.06 0.19 0.79 -0.75 4.34 4.63 2qowS1 ARG 54 HB2 -0.09 -0.08 0.20 -0.04 1.90 1.89 2qowS1 ARG 54 HB3 -0.01 0.03 0.05 -0.04 1.80 1.82 2qowS1 ARG 54 HG2 0.01 0.02 -0.00 -0.04 1.67 1.66 2qowS1 ARG 54 HG3 0.00 -0.05 0.02 -0.04 1.67 1.60 2qowS1 ARG 54 HD2 -0.03 0.02 0.06 -0.04 3.22 3.23 2qowS1 ARG 54 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.17 2qowS1 GLN 55 H -0.36 0.11 0.20 -0.55 8.47 7.88 2qowS1 GLN 55 HA -0.57 0.20 0.65 -0.75 4.36 3.88 2qowS1 GLN 55 HB2 -0.10 -0.03 -0.06 -0.04 2.15 1.92 2qowS1 GLN 55 HB3 -0.06 0.08 0.10 -0.04 2.02 2.10 2qowS1 GLN 55 HG2 0.01 0.09 -0.17 -0.04 2.40 2.29 2qowS1 GLN 55 HG3 0.04 0.01 -0.01 -0.04 2.39 2.38 2qowS1 GLN 55 HE21 0.26 -0.05 0.04 -0.04 6.97 7.17 2qowS1 GLN 55 HE22 0.14 0.39 0.28 -0.04 7.69 8.46 2qowS1 HIS 56 H -0.01 0.16 0.08 -0.55 8.41 8.09 2qowS1 HIS 56 HA -0.18 0.19 0.30 -0.75 4.63 4.19 2qowS1 HIS 56 HB2 -0.12 0.00 -0.23 -0.04 3.26 2.87 2qowS1 HIS 56 HB3 -0.19 0.03 -0.64 -0.04 3.20 2.35 2qowS1 HIS 56 HD2 -0.81 0.10 -0.08 -0.04 6.97 6.14 2qowS1 HIS 56 HE1 0.09 0.05 -0.01 -0.04 7.75 7.84 2qowS1 VAL 57 H -0.00 0.75 0.15 -0.55 8.24 8.59 2qowS1 VAL 57 HA 0.01 0.17 0.89 -0.75 4.13 4.45 2qowS1 VAL 57 HB 0.01 0.08 0.06 -0.04 2.12 2.23 2qowS1 VAL 57 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.83 2qowS1 VAL 57 HG23 0.03 0.08 0.12 -0.04 0.95 1.13 2qowS1 PRO 58 HA 0.10 0.13 0.62 -0.51 4.44 4.78 2qowS1 PRO 58 HB2 0.03 0.02 0.01 -0.04 2.28 2.29 2qowS1 PRO 58 HB3 0.06 -0.01 0.08 -0.04 2.02 2.11 2qowS1 PRO 58 HG2 -0.00 0.04 0.16 -0.04 2.03 2.19 2qowS1 PRO 58 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 2qowS1 PRO 58 HD2 0.01 0.09 0.26 -0.04 3.68 3.99 2qowS1 PRO 58 HD3 0.02 0.14 0.20 -0.04 3.65 3.97 2qowS1 VAL 59 H 0.23 0.53 0.34 -0.55 8.24 8.79 2qowS1 VAL 59 HA 0.09 0.00 0.55 -0.75 4.13 4.01 2qowS1 VAL 59 HB 0.00 -0.08 -0.08 -0.04 2.12 1.92 2qowS1 VAL 59 HG13 0.05 0.11 0.08 -0.04 0.97 1.16 2qowS1 VAL 59 HG23 0.05 0.03 -0.17 -0.04 0.95 0.82 2qowS1 PHE 60 H 0.20 0.16 0.12 -0.55 8.34 8.27 2qowS1 PHE 60 HA -0.06 0.39 1.03 -0.75 4.62 5.23 2qowS1 PHE 60 HB2 -0.04 -0.04 0.04 -0.04 3.15 3.06 2qowS1 PHE 60 HB3 -0.04 -0.15 -0.16 -0.04 3.06 2.67 2qowS1 PHE 60 HD2 -0.04 -0.10 -0.65 -0.04 7.28 6.45 2qowS1 PHE 60 HE2 -0.03 -0.00 -0.09 -0.04 7.38 7.21 2qowS1 PHE 60 HZ -0.03 0.01 -0.07 -0.04 7.32 7.19 2qowS1 VAL 61 H -0.01 0.23 0.21 -0.55 8.24 8.13 2qowS1 VAL 61 HA -0.09 -0.03 0.36 -0.75 4.13 3.61 2qowS1 VAL 61 HB -0.00 -0.04 0.02 -0.04 2.12 2.05 2qowS1 VAL 61 HG13 -0.01 0.19 -0.13 -0.04 0.97 0.98 2qowS1 VAL 61 HG23 -0.02 -0.02 0.03 -0.04 0.95 0.90 2qowS1 THR 62 H -0.11 0.00 0.20 -0.55 8.28 7.83 2qowS1 THR 62 HA -0.01 0.15 0.48 -0.75 4.39 4.26 2qowS1 THR 62 HB -0.04 -0.24 0.08 -0.04 4.32 4.08 2qowS1 THR 62 HG23 -0.01 -0.12 0.16 -0.04 1.22 1.21 2qowS1 ASP 63 H -0.00 0.06 0.14 -0.55 8.40 8.05 2qowS1 ASP 63 HA 0.01 0.21 0.47 -0.75 4.63 4.56 2qowS1 ASP 63 HB2 0.00 0.04 0.13 -0.04 2.71 2.85 2qowS1 ASP 63 HB3 0.01 -0.17 0.20 -0.04 2.70 2.70 2qowS1 GLU 64 H 0.01 0.05 0.07 -0.55 8.60 8.19 2qowS1 GLU 64 HA 0.03 0.19 0.45 -0.75 4.29 4.20 2qowS1 GLU 64 HB2 0.06 -0.01 -0.08 -0.04 2.09 2.02 2qowS1 GLU 64 HB3 0.04 0.06 0.06 -0.04 1.99 2.10 2qowS1 GLU 64 HG2 0.03 0.06 0.02 -0.04 2.34 2.40 2qowS1 GLU 64 HG3 0.02 -0.00 0.07 -0.04 2.34 2.39 2qowS1 MET 65 H 0.00 -0.05 -0.37 -0.55 8.47 7.51 2qowS1 MET 65 HA 0.04 -0.01 0.27 -0.75 4.52 4.07 2qowS1 MET 65 HB2 -0.08 0.02 0.05 -0.04 2.15 2.09 2qowS1 MET 65 HB3 -0.10 -0.09 0.05 -0.04 2.03 1.85 2qowS1 MET 65 HG2 -0.23 0.02 -0.30 -0.04 2.63 2.08 2qowS1 MET 65 HG3 -0.67 0.05 -0.08 -0.04 2.56 1.81 2qowS1 MET 65 HE3 -0.79 0.05 -0.07 -0.04 2.10 1.25 2qowS1 VAL 66 H 0.19 -0.02 0.37 -0.55 8.24 8.23 2qowS1 VAL 66 HA 0.04 0.05 0.49 -0.75 4.13 3.96 2qowS1 VAL 66 HB -0.04 -0.02 -0.11 -0.04 2.12 1.91 2qowS1 VAL 66 HG13 0.01 -0.02 -0.60 -0.04 0.97 0.32 2qowS1 VAL 66 HG23 0.02 0.10 -0.09 -0.04 0.95 0.93 2qowS1 GLY 67 H 0.24 -0.03 0.14 -0.55 8.43 8.24 2qowS1 GLY 67 HA2 -0.03 0.28 0.82 -0.51 4.01 4.57 2qowS1 GLY 67 HA3 -0.07 0.02 0.39 -0.51 4.01 3.84 2qowS1 HIS 68 H 0.28 0.13 -0.33 -0.55 8.41 7.95 2qowS1 HIS 68 HA 0.10 0.24 0.85 -0.75 4.63 5.07 2qowS1 HIS 68 HB2 0.57 -0.01 -0.19 -0.04 3.26 3.59 2qowS1 HIS 68 HB3 0.19 0.02 0.02 -0.04 3.20 3.38 2qowS1 HIS 68 HD2 -0.00 0.03 -0.06 -0.04 6.97 6.89 2qowS1 HIS 68 HE1 0.08 0.01 -0.10 -0.04 7.75 7.70 2qowS1 LYS 69 H 0.21 0.13 0.10 -0.55 8.42 8.31 2qowS1 LYS 69 HA 0.17 0.30 0.55 -0.75 4.32 4.58 2qowS1 LYS 69 HB2 0.12 -0.16 0.14 -0.04 1.87 1.93 2qowS1 LYS 69 HB3 0.12 0.16 0.03 -0.04 1.79 2.06 2qowS1 LYS 69 HG2 0.09 -0.08 -0.02 -0.04 1.46 1.41 2qowS1 LYS 69 HG3 0.07 -0.02 0.01 -0.04 1.46 1.48 2qowS1 LYS 69 HD2 0.10 0.13 -0.07 -0.04 1.69 1.81 2qowS1 LYS 69 HD3 0.11 0.02 -0.31 -0.04 1.68 1.46 2qowS1 LYS 69 HE2 0.06 -0.01 -0.07 -0.04 2.99 2.94 2qowS1 LYS 69 HE3 0.06 -0.07 -0.01 -0.04 2.99 2.92 2qowS1 LEU 70 H 0.17 0.86 0.32 -0.55 8.37 9.18 2qowS1 LEU 70 HA 0.26 -0.02 0.24 -0.75 4.35 4.07 2qowS1 LEU 70 HB2 0.10 0.21 0.06 -0.04 1.64 1.97 2qowS1 LEU 70 HB3 0.10 -0.13 -0.09 -0.04 1.64 1.49 2qowS1 LEU 70 HG 0.03 0.03 -0.03 -0.04 1.64 1.63 2qowS1 LEU 70 HD13 -0.03 -0.00 -0.11 -0.04 0.93 0.75 2qowS1 LEU 70 HD23 0.00 -0.01 -0.18 -0.04 0.89 0.66 2qowS1 GLY 71 H 0.16 0.30 -0.61 -0.55 8.43 7.73 2qowS1 GLY 71 HA2 0.12 0.10 0.35 -0.51 4.01 4.07 2qowS1 GLY 71 HA3 0.11 -0.01 0.13 -0.51 4.01 3.73 2qowS1 GLU 72 H 0.08 0.31 -0.08 -0.55 8.60 8.36 2qowS1 GLU 72 HA -0.04 0.05 0.36 -0.75 4.29 3.91 2qowS1 GLU 72 HB2 -0.17 -0.01 0.12 -0.04 2.09 1.98 2qowS1 GLU 72 HB3 -0.05 -0.05 0.09 -0.04 1.99 1.94 2qowS1 GLU 72 HG2 -0.07 0.28 0.07 -0.04 2.34 2.59 2qowS1 GLU 72 HG3 -0.88 0.03 -0.27 -0.04 2.34 1.18 2qowS1 PHE 73 H 0.22 0.28 -0.96 -0.55 8.34 7.33 2qowS1 PHE 73 HA 0.01 0.11 0.70 -0.75 4.62 4.68 2qowS1 PHE 73 HB2 0.02 0.20 0.04 -0.04 3.15 3.37 2qowS1 PHE 73 HB3 0.01 -0.02 0.14 -0.04 3.06 3.15 2qowS1 PHE 73 HD2 0.01 0.08 -0.12 -0.04 7.28 7.21 2qowS1 PHE 73 HE2 -0.03 -0.08 -0.22 -0.04 7.38 7.01 2qowS1 PHE 73 HZ -0.46 -0.09 -0.14 -0.04 7.32 6.59 2qowS1 ALA 74 H 0.04 0.13 -0.71 -0.55 8.40 7.32 2qowS1 ALA 74 HA 0.05 0.05 0.33 -0.75 4.34 4.02 2qowS1 ALA 74 HB3 0.06 0.06 0.00 -0.04 1.41 1.49 2qowS1 PRO 75 HA 0.02 -0.04 0.45 -0.51 4.44 4.36 2qowS1 PRO 75 HB2 0.02 -0.01 -0.05 -0.04 2.28 2.20 2qowS1 PRO 75 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 2qowS1 PRO 75 HG2 0.02 0.09 0.08 -0.04 2.03 2.19 2qowS1 PRO 75 HG3 0.02 0.02 0.04 -0.04 2.03 2.06 2qowS1 PRO 75 HD2 0.03 0.13 0.09 -0.04 3.68 3.88 2qowS1 PRO 75 HD3 0.01 0.12 0.07 -0.04 3.65 3.80 2qowS1 THR 76 H 0.03 0.10 0.25 -0.55 8.28 8.11 2qowS1 THR 76 HA 0.03 0.00 0.33 -0.75 4.39 4.00 2qowS1 THR 76 HB 0.04 -0.10 0.07 -0.04 4.32 4.29 2qowS1 THR 76 HG23 0.07 -0.06 -0.30 -0.04 1.22 0.89 2qowS1 ARG 77 H 0.03 -0.05 -0.13 -0.55 8.46 7.75 2qowS1 ARG 77 HA 0.03 0.07 0.31 -0.75 4.34 3.99 2qowS1 ARG 77 HB2 0.02 -0.16 0.12 -0.04 1.90 1.84 2qowS1 ARG 77 HB3 0.02 0.01 0.08 -0.04 1.80 1.87 2qowS1 ARG 77 HG2 0.02 -0.09 -0.01 -0.04 1.67 1.54 2qowS1 ARG 77 HG3 0.02 0.04 -0.20 -0.04 1.67 1.49 2qowS1 ARG 77 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 2qowS1 ARG 77 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.12 2qowS1 THR 78 H 0.05 0.19 0.07 -0.55 8.28 8.04 2qowS1 THR 78 HA 0.06 0.12 0.47 -0.75 4.39 4.28 2qowS1 THR 78 HB 0.04 -0.08 -0.02 -0.04 4.32 4.23 2qowS1 THR 78 HG23 0.03 0.00 -0.06 -0.04 1.22 1.15 2qowS1 TYR 79 H 0.13 0.28 0.10 -0.55 8.29 8.25 2qowS1 TYR 79 HA 0.00 0.12 0.98 -0.75 4.56 4.91 2qowS1 TYR 79 HB2 0.00 -0.02 -0.08 -0.04 3.06 2.92 2qowS1 TYR 79 HB3 0.00 0.03 0.10 -0.04 2.98 3.07 2qowS1 TYR 79 HD2 0.00 -0.03 0.04 -0.04 7.15 7.12 2qowS1 TYR 79 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.79 2qowS1 ARG 80 H 0.07 0.14 0.04 -0.55 8.46 8.16 2qowS1 ARG 80 HA -0.11 0.05 0.19 -0.75 4.34 3.71 2qowS1 ARG 80 HB2 -0.41 0.23 -0.07 -0.04 1.90 1.61 2qowS1 ARG 80 HB3 -0.22 0.01 0.08 -0.04 1.80 1.64 2qowS1 ARG 80 HG2 -0.35 0.00 0.00 -0.04 1.67 1.28 2qowS1 ARG 80 HG3 -1.56 -0.04 -0.18 -0.04 1.67 -0.15 2qowS1 ARG 80 HD2 -0.30 -0.01 -0.02 -0.04 3.22 2.85 2qowS1 ARG 80 HD3 -0.40 0.02 -0.04 -0.04 3.22 2.76