============================================================================= 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 -129.507 102.688 81.729 -99.200 -91.000 HIS 12 0.900 -130.636 95.476 87.799 -99.200 -91.000 TRP 32 1.040 -121.580 91.901 93.468 -99.200 -91.000 TRP6 32 1.020 -123.229 91.177 94.989 -99.200 -91.000 PHE 39 1.000 -133.981 110.943 88.892 -99.200 -91.000 HIS 50 0.900 -117.004 95.956 94.623 -99.200 -91.000 HIS 55 0.900 -121.460 94.730 97.250 -99.200 -91.000 PHE 59 1.000 -129.605 109.209 104.605 -99.200 -91.000 HIS 67 0.900 -126.267 113.449 92.583 -99.200 -91.000 PHE 72 1.000 -123.662 110.052 98.805 -99.200 -91.000 TYR 78 0.840 -106.040 109.899 97.818 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i21S1 ARG 2 HA 0.02 -0.00 0.12 -0.75 4.34 3.72 3i21S1 ARG 2 HB2 0.02 0.01 0.10 -0.04 1.90 1.99 3i21S1 ARG 2 HB3 0.02 -0.03 0.06 -0.04 1.80 1.80 3i21S1 ARG 2 HG2 0.03 -0.03 -0.01 -0.04 1.67 1.61 3i21S1 ARG 2 HG3 0.03 0.02 -0.23 -0.04 1.67 1.45 3i21S1 ARG 2 HD2 0.03 -0.01 -0.00 -0.04 3.22 3.20 3i21S1 ARG 2 HD3 0.04 -0.00 -0.02 -0.04 3.22 3.19 3i21S1 SER 3 H 0.03 0.11 0.09 -0.55 8.46 8.14 3i21S1 SER 3 HA 0.02 0.15 0.75 -0.75 4.49 4.66 3i21S1 SER 3 HB2 0.01 -0.02 0.06 -0.04 3.95 3.97 3i21S1 SER 3 HB3 0.03 0.01 0.09 -0.04 3.93 4.02 3i21S1 LEU 4 H 0.03 -0.01 0.10 -0.55 8.37 7.94 3i21S1 LEU 4 HA 0.01 0.15 0.44 -0.75 4.35 4.19 3i21S1 LEU 4 HB2 0.04 -0.05 0.17 -0.04 1.64 1.76 3i21S1 LEU 4 HB3 0.03 -0.27 0.20 -0.04 1.64 1.56 3i21S1 LEU 4 HG -0.01 0.05 0.05 -0.04 1.64 1.68 3i21S1 LEU 4 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.83 3i21S1 LEU 4 HD23 0.01 -0.01 0.07 -0.04 0.89 0.91 3i21S1 LYS 5 H 0.02 0.07 0.02 -0.55 8.42 7.97 3i21S1 LYS 5 HA 0.01 0.24 0.52 -0.75 4.32 4.34 3i21S1 LYS 5 HB2 0.01 -0.26 0.20 -0.04 1.87 1.77 3i21S1 LYS 5 HB3 0.01 0.06 0.03 -0.04 1.79 1.84 3i21S1 LYS 5 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 3i21S1 LYS 5 HG3 0.01 -0.06 0.05 -0.04 1.46 1.42 3i21S1 LYS 5 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 3i21S1 LYS 5 HD3 0.03 -0.03 -0.20 -0.04 1.68 1.44 3i21S1 LYS 5 HE2 0.02 0.14 -0.20 -0.04 2.99 2.91 3i21S1 LYS 5 HE3 0.01 -0.03 -0.15 -0.04 2.99 2.78 3i21S1 LYS 6 H 0.01 0.12 0.08 -0.55 8.42 8.07 3i21S1 LYS 6 HA 0.00 0.04 0.46 -0.75 4.32 4.08 3i21S1 LYS 6 HB2 0.00 -0.01 0.21 -0.04 1.87 2.03 3i21S1 LYS 6 HB3 -0.00 0.02 0.07 -0.04 1.79 1.84 3i21S1 LYS 6 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 3i21S1 LYS 6 HG3 0.00 0.03 0.03 -0.04 1.46 1.49 3i21S1 LYS 6 HD2 0.01 -0.09 0.07 -0.04 1.69 1.64 3i21S1 LYS 6 HD3 0.00 0.00 0.09 -0.04 1.68 1.73 3i21S1 LYS 6 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 3i21S1 LYS 6 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 3i21S1 GLY 7 H -0.01 0.19 0.17 -0.55 8.43 8.24 3i21S1 GLY 7 HA2 -0.05 0.01 0.36 -0.51 4.01 3.81 3i21S1 GLY 7 HA3 -0.03 0.16 0.79 -0.51 4.01 4.42 3i21S1 PRO 8 HA -0.02 -0.02 0.45 -0.51 4.44 4.35 3i21S1 PRO 8 HB2 -0.46 0.01 0.06 -0.04 2.28 1.85 3i21S1 PRO 8 HB3 -0.25 0.02 0.08 -0.04 2.02 1.84 3i21S1 PRO 8 HG2 -0.62 0.02 0.08 -0.04 2.03 1.47 3i21S1 PRO 8 HG3 -0.09 0.07 0.09 -0.04 2.03 2.06 3i21S1 PRO 8 HD2 -0.18 0.10 0.17 -0.04 3.68 3.73 3i21S1 PRO 8 HD3 -0.07 0.07 0.20 -0.04 3.65 3.81 3i21S1 PHE 9 H 0.15 0.03 0.22 -0.55 8.34 8.18 3i21S1 PHE 9 HA -0.05 0.07 0.41 -0.75 4.62 4.29 3i21S1 PHE 9 HB2 -0.02 0.02 0.15 -0.04 3.15 3.26 3i21S1 PHE 9 HB3 -0.02 -0.05 0.17 -0.04 3.06 3.12 3i21S1 PHE 9 HD2 -0.01 -0.02 -0.04 -0.04 7.28 7.17 3i21S1 PHE 9 HE2 0.01 -0.04 -0.07 -0.04 7.38 7.23 3i21S1 PHE 9 HZ 0.02 -0.08 -0.07 -0.04 7.32 7.15 3i21S1 ILE 10 H -0.71 0.21 0.24 -0.55 8.25 7.44 3i21S1 ILE 10 HA -0.51 0.10 0.81 -0.75 4.18 3.83 3i21S1 ILE 10 HB -0.30 0.05 -0.03 -0.04 1.89 1.58 3i21S1 ILE 10 HG12 -0.22 -0.03 -0.07 -0.04 1.49 1.14 3i21S1 ILE 10 HG13 -0.26 0.28 -0.40 -0.04 1.21 0.79 3i21S1 ILE 10 HG23 -0.22 -0.03 0.05 -0.04 0.93 0.69 3i21S1 ILE 10 HD13 -0.19 -0.02 -0.01 -0.04 0.88 0.61 3i21S1 ASP 11 H -0.36 0.14 0.14 -0.55 8.40 7.78 3i21S1 ASP 11 HA -0.28 0.28 0.93 -0.75 4.63 4.81 3i21S1 ASP 11 HB2 -0.59 -0.14 0.01 -0.04 2.71 1.95 3i21S1 ASP 11 HB3 -0.12 -0.03 0.15 -0.04 2.70 2.66 3i21S1 LEU 12 H -0.09 0.15 0.17 -0.55 8.37 8.05 3i21S1 LEU 12 HA -0.10 0.21 0.60 -0.75 4.35 4.31 3i21S1 LEU 12 HB2 -0.02 0.04 0.10 -0.04 1.64 1.72 3i21S1 LEU 12 HB3 0.02 -0.02 0.12 -0.04 1.64 1.72 3i21S1 LEU 12 HG -0.00 0.04 0.01 -0.04 1.64 1.64 3i21S1 LEU 12 HD13 0.01 -0.00 -0.15 -0.04 0.93 0.74 3i21S1 LEU 12 HD23 -0.04 0.01 0.04 -0.04 0.89 0.86 3i21S1 HIS 13 H -0.06 0.07 0.08 -0.55 8.41 7.95 3i21S1 HIS 13 HA -0.00 0.16 0.38 -0.75 4.63 4.41 3i21S1 HIS 13 HB2 0.02 0.10 -0.00 -0.04 3.26 3.34 3i21S1 HIS 13 HB3 0.01 0.05 0.11 -0.04 3.20 3.32 3i21S1 HIS 13 HD2 0.02 0.00 0.09 -0.04 6.97 7.04 3i21S1 HIS 13 HE1 0.06 0.06 0.01 -0.04 7.75 7.84 3i21S1 LEU 14 H -0.86 0.07 -0.18 -0.55 8.37 6.85 3i21S1 LEU 14 HA 0.05 0.13 0.30 -0.75 4.35 4.07 3i21S1 LEU 14 HB2 -0.06 0.08 0.05 -0.04 1.64 1.68 3i21S1 LEU 14 HB3 -0.06 0.03 0.06 -0.04 1.64 1.63 3i21S1 LEU 14 HG -0.48 -0.15 -0.15 -0.04 1.64 0.83 3i21S1 LEU 14 HD13 -0.16 0.00 -0.18 -0.04 0.93 0.55 3i21S1 LEU 14 HD23 -0.18 0.00 0.02 -0.04 0.89 0.69 3i21S1 LEU 15 H -0.12 0.26 -0.78 -0.55 8.37 7.19 3i21S1 LEU 15 HA -0.05 0.05 0.67 -0.75 4.35 4.27 3i21S1 LEU 15 HB2 -0.09 0.04 0.08 -0.04 1.64 1.63 3i21S1 LEU 15 HB3 -0.06 0.25 0.10 -0.04 1.64 1.89 3i21S1 LEU 15 HG -0.05 -0.07 0.10 -0.04 1.64 1.58 3i21S1 LEU 15 HD13 -0.06 0.01 0.01 -0.04 0.93 0.85 3i21S1 LEU 15 HD23 -0.03 0.00 -0.17 -0.04 0.89 0.65 3i21S1 LYS 16 H -0.01 0.51 -0.05 -0.55 8.42 8.32 3i21S1 LYS 16 HA 0.00 0.11 0.65 -0.75 4.32 4.33 3i21S1 LYS 16 HB2 0.03 0.10 0.17 -0.04 1.87 2.13 3i21S1 LYS 16 HB3 0.02 0.01 0.20 -0.04 1.79 1.97 3i21S1 LYS 16 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 3i21S1 LYS 16 HG3 -0.00 -0.03 -0.04 -0.04 1.46 1.35 3i21S1 LYS 16 HD2 0.02 -0.03 0.02 -0.04 1.69 1.67 3i21S1 LYS 16 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 3i21S1 LYS 16 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 3i21S1 LYS 16 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 3i21S1 LYS 17 H 0.01 -0.03 -0.82 -0.55 8.42 7.03 3i21S1 LYS 17 HA 0.03 0.24 0.83 -0.75 4.32 4.67 3i21S1 LYS 17 HB2 0.04 0.08 0.02 -0.04 1.87 1.97 3i21S1 LYS 17 HB3 0.05 0.05 0.01 -0.04 1.79 1.86 3i21S1 LYS 17 HG2 0.07 0.07 -0.17 -0.04 1.46 1.39 3i21S1 LYS 17 HG3 0.12 -0.05 -0.14 -0.04 1.46 1.36 3i21S1 LYS 17 HD2 0.07 0.01 -0.07 -0.04 1.69 1.67 3i21S1 LYS 17 HD3 0.05 0.31 -0.46 -0.04 1.68 1.55 3i21S1 LYS 17 HE2 0.11 0.07 -0.16 -0.04 2.99 2.97 3i21S1 LYS 17 HE3 0.11 -0.07 -0.13 -0.04 2.99 2.86 3i21S1 VAL 18 H -0.00 0.21 0.08 -0.55 8.24 7.98 3i21S1 VAL 18 HA 0.00 0.22 0.69 -0.75 4.13 4.30 3i21S1 VAL 18 HB -0.01 0.05 0.03 -0.04 2.12 2.15 3i21S1 VAL 18 HG13 -0.02 0.03 0.06 -0.04 0.97 0.99 3i21S1 VAL 18 HG23 -0.01 -0.00 -0.17 -0.04 0.95 0.73 3i21S1 GLU 19 H -0.01 0.33 0.12 -0.55 8.60 8.49 3i21S1 GLU 19 HA -0.01 0.12 0.62 -0.75 4.29 4.27 3i21S1 GLU 19 HB2 -0.01 0.18 0.13 -0.04 2.09 2.35 3i21S1 GLU 19 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.04 3i21S1 GLU 19 HG2 -0.03 -0.05 0.19 -0.04 2.34 2.42 3i21S1 GLU 19 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.34 3i21S1 LYS 20 H 0.00 -0.01 -0.77 -0.55 8.42 7.09 3i21S1 LYS 20 HA 0.00 0.11 0.49 -0.75 4.32 4.17 3i21S1 LYS 20 HB2 0.01 0.05 -0.19 -0.04 1.87 1.70 3i21S1 LYS 20 HB3 0.01 0.14 -0.24 -0.04 1.79 1.66 3i21S1 LYS 20 HG2 0.01 -0.03 -0.04 -0.04 1.46 1.36 3i21S1 LYS 20 HG3 0.02 0.02 -0.04 -0.04 1.46 1.42 3i21S1 LYS 20 HD2 0.02 0.07 -0.10 -0.04 1.69 1.63 3i21S1 LYS 20 HD3 0.01 0.01 -0.80 -0.04 1.68 0.86 3i21S1 LYS 20 HE2 0.01 -0.02 -0.10 -0.04 2.99 2.84 3i21S1 LYS 20 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 3i21S1 ALA 21 H 0.00 0.18 -0.39 -0.55 8.40 7.65 3i21S1 ALA 21 HA 0.01 -0.03 0.49 -0.75 4.34 4.06 3i21S1 ALA 21 HB3 0.00 0.06 0.16 -0.04 1.41 1.60 3i21S1 VAL 22 H 0.00 0.11 -1.02 -0.55 8.24 6.77 3i21S1 VAL 22 HA -0.00 0.09 0.54 -0.75 4.13 4.01 3i21S1 VAL 22 HB -0.00 0.16 0.10 -0.04 2.12 2.34 3i21S1 VAL 22 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.80 3i21S1 VAL 22 HG23 -0.00 -0.02 0.08 -0.04 0.95 0.97 3i21S1 GLU 23 H 0.00 0.22 -0.13 -0.55 8.60 8.14 3i21S1 GLU 23 HA 0.00 0.20 0.81 -0.75 4.29 4.54 3i21S1 GLU 23 HB2 0.00 0.01 0.13 -0.04 2.09 2.19 3i21S1 GLU 23 HB3 0.00 -0.00 0.22 -0.04 1.99 2.17 3i21S1 GLU 23 HG2 0.00 -0.03 0.02 -0.04 2.34 2.30 3i21S1 GLU 23 HG3 0.00 0.06 -0.05 -0.04 2.34 2.31 3i21S1 SER 24 H 0.00 0.18 -0.71 -0.55 8.46 7.39 3i21S1 SER 24 HA 0.01 0.09 0.55 -0.75 4.49 4.38 3i21S1 SER 24 HB2 0.01 0.08 -0.15 -0.04 3.95 3.85 3i21S1 SER 24 HB3 0.01 -0.09 0.04 -0.04 3.93 3.85 3i21S1 GLY 25 H 0.01 0.11 0.13 -0.55 8.43 8.13 3i21S1 GLY 25 HA2 0.01 0.12 0.33 -0.51 4.01 3.96 3i21S1 GLY 25 HA3 0.01 0.11 0.83 -0.51 4.01 4.44 3i21S1 ASP 26 H 0.01 0.10 0.19 -0.55 8.40 8.15 3i21S1 ASP 26 HA 0.01 0.00 0.37 -0.75 4.63 4.26 3i21S1 ASP 26 HB2 0.01 -0.02 0.16 -0.04 2.71 2.82 3i21S1 ASP 26 HB3 0.01 -0.00 0.10 -0.04 2.70 2.77 3i21S1 LYS 27 H 0.02 0.14 0.24 -0.55 8.42 8.26 3i21S1 LYS 27 HA 0.02 0.14 0.71 -0.75 4.32 4.43 3i21S1 LYS 27 HB2 0.02 -0.01 0.04 -0.04 1.87 1.89 3i21S1 LYS 27 HB3 0.02 -0.09 0.19 -0.04 1.79 1.87 3i21S1 LYS 27 HG2 0.02 -0.03 -0.05 -0.04 1.46 1.35 3i21S1 LYS 27 HG3 0.01 0.19 -0.71 -0.04 1.46 0.92 3i21S1 LYS 27 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 3i21S1 LYS 27 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.56 3i21S1 LYS 27 HE2 0.01 0.22 0.05 -0.04 2.99 3.22 3i21S1 LYS 27 HE3 0.02 -0.06 0.01 -0.04 2.99 2.92 3i21S1 LYS 28 H 0.02 0.13 0.14 -0.55 8.42 8.16 3i21S1 LYS 28 HA 0.02 0.18 0.83 -0.75 4.32 4.60 3i21S1 LYS 28 HB2 0.02 -0.01 0.03 -0.04 1.87 1.88 3i21S1 LYS 28 HB3 0.02 0.04 0.10 -0.04 1.79 1.91 3i21S1 LYS 28 HG2 0.02 -0.05 -0.06 -0.04 1.46 1.33 3i21S1 LYS 28 HG3 0.02 0.00 0.00 -0.04 1.46 1.44 3i21S1 LYS 28 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 3i21S1 LYS 28 HD3 0.02 0.09 -0.04 -0.04 1.68 1.71 3i21S1 LYS 28 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 3i21S1 LYS 28 HE3 0.01 0.00 -0.05 -0.04 2.99 2.92 3i21S1 PRO 29 HA 0.02 -0.04 0.15 -0.51 4.44 4.07 3i21S1 PRO 29 HB2 0.02 0.00 0.12 -0.04 2.28 2.39 3i21S1 PRO 29 HB3 0.02 0.02 0.00 -0.04 2.02 2.02 3i21S1 PRO 29 HG2 0.02 0.04 0.09 -0.04 2.03 2.13 3i21S1 PRO 29 HG3 0.02 0.08 0.09 -0.04 2.03 2.17 3i21S1 PRO 29 HD2 0.02 0.08 0.19 -0.04 3.68 3.93 3i21S1 PRO 29 HD3 0.02 0.17 0.21 -0.04 3.65 4.01 3i21S1 LEU 30 H 0.03 0.45 0.02 -0.55 8.37 8.31 3i21S1 LEU 30 HA 0.06 0.08 0.58 -0.75 4.35 4.32 3i21S1 LEU 30 HB2 0.03 0.16 0.34 -0.04 1.64 2.13 3i21S1 LEU 30 HB3 0.06 -0.05 0.06 -0.04 1.64 1.67 3i21S1 LEU 30 HG 0.05 -0.03 0.06 -0.04 1.64 1.68 3i21S1 LEU 30 HD13 0.03 0.15 0.07 -0.04 0.93 1.13 3i21S1 LEU 30 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.87 3i21S1 ARG 31 H 0.09 0.26 0.23 -0.55 8.46 8.48 3i21S1 ARG 31 HA 0.10 0.16 0.38 -0.75 4.34 4.23 3i21S1 ARG 31 HB2 -0.23 -0.03 -0.05 -0.04 1.90 1.55 3i21S1 ARG 31 HB3 -0.01 0.03 0.08 -0.04 1.80 1.85 3i21S1 ARG 31 HG2 0.13 0.04 0.18 -0.04 1.67 1.98 3i21S1 ARG 31 HG3 0.33 -0.05 0.04 -0.04 1.67 1.95 3i21S1 ARG 31 HD2 0.16 -0.01 0.02 -0.04 3.22 3.35 3i21S1 ARG 31 HD3 0.33 -0.03 -0.02 -0.04 3.22 3.46 3i21S1 THR 32 H -0.10 0.69 0.26 -0.55 8.28 8.58 3i21S1 THR 32 HA 0.40 0.11 0.82 -0.75 4.39 4.97 3i21S1 THR 32 HB 0.11 0.18 -0.23 -0.04 4.32 4.34 3i21S1 THR 32 HG23 -0.06 0.02 -0.21 -0.04 1.22 0.93 3i21S1 TRP 33 H 0.86 0.22 0.08 -0.55 7.97 8.59 3i21S1 TRP 33 HA 0.08 0.17 0.84 -0.75 4.62 4.95 3i21S1 TRP 33 HB2 0.03 0.00 0.08 -0.04 3.23 3.29 3i21S1 TRP 33 HB3 0.00 0.03 0.20 -0.04 3.23 3.42 3i21S1 TRP 33 HD1 -0.04 0.01 0.02 -0.04 7.22 7.17 3i21S1 TRP 33 HE1 -0.02 0.04 -0.03 -0.04 10.20 10.14 3i21S1 TRP 33 HE3 0.12 -0.11 -0.04 -0.04 7.59 7.52 3i21S1 TRP 33 HZ2 -0.14 0.02 -0.06 -0.04 7.44 7.23 3i21S1 TRP 33 HZ3 0.06 0.14 -0.20 -0.04 7.13 7.09 3i21S1 TRP 33 HH2 -0.07 0.02 -0.07 -0.04 7.19 7.03 3i21S1 SER 34 H 0.17 0.10 -0.44 -0.55 8.46 7.73 3i21S1 SER 34 HA 0.13 0.28 0.79 -0.75 4.49 4.95 3i21S1 SER 34 HB2 0.20 0.03 0.11 -0.04 3.95 4.25 3i21S1 SER 34 HB3 0.22 -0.01 0.13 -0.04 3.93 4.23 3i21S1 ARG 35 H 0.06 0.22 -0.42 -0.55 8.46 7.77 3i21S1 ARG 35 HA 0.05 0.04 0.39 -0.75 4.34 4.07 3i21S1 ARG 35 HB2 0.03 0.09 -0.77 -0.04 1.90 1.21 3i21S1 ARG 35 HB3 -0.02 0.01 -0.03 -0.04 1.80 1.72 3i21S1 ARG 35 HG2 0.04 -0.04 -0.02 -0.04 1.67 1.61 3i21S1 ARG 35 HG3 0.05 -0.02 0.08 -0.04 1.67 1.75 3i21S1 ARG 35 HD2 0.05 -0.04 0.10 -0.04 3.22 3.29 3i21S1 ARG 35 HD3 0.02 0.27 0.01 -0.04 3.22 3.47 3i21S1 ARG 36 H 0.10 0.42 0.41 -0.55 8.46 8.84 3i21S1 ARG 36 HA 0.09 0.14 0.74 -0.75 4.34 4.55 3i21S1 ARG 36 HB2 0.09 0.09 -0.19 -0.04 1.90 1.84 3i21S1 ARG 36 HB3 0.13 -0.02 -0.19 -0.04 1.80 1.68 3i21S1 ARG 36 HG2 0.20 -0.03 -0.21 -0.04 1.67 1.58 3i21S1 ARG 36 HG3 0.09 0.00 0.09 -0.04 1.67 1.81 3i21S1 ARG 36 HD2 0.10 -0.02 -0.07 -0.04 3.22 3.20 3i21S1 ARG 36 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.18 3i21S1 SER 37 H 0.11 0.07 0.34 -0.55 8.46 8.43 3i21S1 SER 37 HA 0.15 0.25 0.91 -0.75 4.49 5.05 3i21S1 SER 37 HB2 0.10 -0.06 0.07 -0.04 3.95 4.02 3i21S1 SER 37 HB3 0.05 0.11 0.07 -0.04 3.93 4.11 3i21S1 THR 38 H 0.07 0.14 0.13 -0.55 8.28 8.07 3i21S1 THR 38 HA 0.12 0.04 -0.13 -0.75 4.39 3.67 3i21S1 THR 38 HB 0.17 0.02 0.02 -0.04 4.32 4.50 3i21S1 THR 38 HG23 -0.01 0.00 0.03 -0.04 1.22 1.19 3i21S1 ILE 39 H 0.12 0.18 0.02 -0.55 8.25 8.02 3i21S1 ILE 39 HA 0.04 0.08 0.83 -0.75 4.18 4.38 3i21S1 ILE 39 HB -0.06 0.09 0.24 -0.04 1.89 2.13 3i21S1 ILE 39 HG12 0.06 -0.18 0.00 -0.04 1.49 1.34 3i21S1 ILE 39 HG13 -0.02 0.35 0.10 -0.04 1.21 1.60 3i21S1 ILE 39 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 3i21S1 ILE 39 HD13 0.05 -0.05 0.01 -0.04 0.88 0.84 3i21S1 PHE 40 H 0.29 -0.09 -0.13 -0.55 8.34 7.85 3i21S1 PHE 40 HA -0.03 0.13 0.51 -0.75 4.62 4.48 3i21S1 PHE 40 HB2 -0.04 -0.08 0.05 -0.04 3.15 3.04 3i21S1 PHE 40 HB3 -0.03 -0.02 0.11 -0.04 3.06 3.07 3i21S1 PHE 40 HD2 -0.03 -0.05 0.03 -0.04 7.28 7.19 3i21S1 PHE 40 HE2 -0.03 -0.03 -0.02 -0.04 7.38 7.25 3i21S1 PHE 40 HZ -0.03 0.01 -0.02 -0.04 7.32 7.23 3i21S1 PRO 41 HA -0.01 0.11 0.15 -0.51 4.44 4.18 3i21S1 PRO 41 HB2 0.03 0.04 -0.02 -0.04 2.28 2.30 3i21S1 PRO 41 HB3 0.03 0.04 0.07 -0.04 2.02 2.12 3i21S1 PRO 41 HG2 0.10 -0.09 0.07 -0.04 2.03 2.08 3i21S1 PRO 41 HG3 0.12 0.06 0.07 -0.04 2.03 2.24 3i21S1 PRO 41 HD2 0.54 0.05 0.18 -0.04 3.68 4.40 3i21S1 PRO 41 HD3 0.10 0.14 0.17 -0.04 3.65 4.01 3i21S1 ASN 42 H 0.04 0.04 -0.12 -0.55 8.53 7.95 3i21S1 ASN 42 HA 0.00 0.05 0.33 -0.75 4.76 4.39 3i21S1 ASN 42 HB2 0.00 -0.05 -0.03 -0.04 2.88 2.76 3i21S1 ASN 42 HB3 -0.01 0.02 -0.04 -0.04 2.79 2.72 3i21S1 ASN 42 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.96 3i21S1 ASN 42 HD22 -0.01 0.03 -0.06 -0.04 7.74 7.66 3i21S1 MET 43 H 0.02 0.03 -0.47 -0.55 8.47 7.51 3i21S1 MET 43 HA -0.02 0.01 0.50 -0.75 4.52 4.25 3i21S1 MET 43 HB2 0.01 0.05 0.03 -0.04 2.15 2.20 3i21S1 MET 43 HB3 -0.02 0.01 0.06 -0.04 2.03 2.04 3i21S1 MET 43 HG2 0.00 0.02 -0.02 -0.04 2.63 2.59 3i21S1 MET 43 HG3 -0.00 -0.08 -0.11 -0.04 2.56 2.32 3i21S1 MET 43 HE3 0.04 0.01 -0.21 -0.04 2.10 1.90 3i21S1 ILE 44 H -0.04 0.47 0.09 -0.55 8.25 8.22 3i21S1 ILE 44 HA -0.15 0.16 0.80 -0.75 4.18 4.24 3i21S1 ILE 44 HB -0.07 0.16 -0.19 -0.04 1.89 1.75 3i21S1 ILE 44 HG12 -0.08 -0.03 -0.22 -0.04 1.49 1.12 3i21S1 ILE 44 HG13 -0.16 -0.05 -0.16 -0.04 1.21 0.80 3i21S1 ILE 44 HG23 -0.03 -0.01 -0.03 -0.04 0.93 0.81 3i21S1 ILE 44 HD13 -0.05 -0.04 -0.11 -0.04 0.88 0.64 3i21S1 GLY 45 H -0.30 0.21 0.06 -0.55 8.43 7.86 3i21S1 GLY 45 HA2 -0.15 0.06 0.50 -0.51 4.01 3.91 3i21S1 GLY 45 HA3 -0.04 0.04 0.36 -0.51 4.01 3.86 3i21S1 LEU 46 H -0.05 0.47 -0.21 -0.55 8.37 8.03 3i21S1 LEU 46 HA 0.01 0.02 0.22 -0.75 4.35 3.84 3i21S1 LEU 46 HB2 -0.00 -0.14 0.16 -0.04 1.64 1.61 3i21S1 LEU 46 HB3 -0.01 0.05 0.13 -0.04 1.64 1.77 3i21S1 LEU 46 HG -0.03 -0.01 -0.36 -0.04 1.64 1.19 3i21S1 LEU 46 HD13 0.00 0.01 -0.04 -0.04 0.93 0.85 3i21S1 LEU 46 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 3i21S1 THR 47 H 0.01 0.12 0.08 -0.55 8.28 7.94 3i21S1 THR 47 HA 0.01 0.30 0.79 -0.75 4.39 4.73 3i21S1 THR 47 HB 0.02 -0.09 -0.07 -0.04 4.32 4.14 3i21S1 THR 47 HG23 0.04 0.03 -0.06 -0.04 1.22 1.18 3i21S1 ILE 48 H -0.01 0.37 -0.05 -0.55 8.25 8.00 3i21S1 ILE 48 HA 0.00 0.14 0.82 -0.75 4.18 4.39 3i21S1 ILE 48 HB -0.04 0.07 0.04 -0.04 1.89 1.92 3i21S1 ILE 48 HG12 0.00 0.05 -0.16 -0.04 1.49 1.35 3i21S1 ILE 48 HG13 -0.02 -0.08 -0.83 -0.04 1.21 0.23 3i21S1 ILE 48 HG23 -0.01 0.00 -0.20 -0.04 0.93 0.68 3i21S1 ILE 48 HD13 -0.02 -0.00 -0.17 -0.04 0.88 0.65 3i21S1 ALA 49 H 0.00 0.11 -0.45 -0.55 8.40 7.51 3i21S1 ALA 49 HA -0.04 0.09 -0.56 -0.75 4.34 3.07 3i21S1 ALA 49 HB3 0.03 0.01 -0.27 -0.04 1.41 1.13 3i21S1 VAL 50 H -0.11 0.68 0.31 -0.55 8.24 8.57 3i21S1 VAL 50 HA -0.37 0.11 0.78 -0.75 4.13 3.90 3i21S1 VAL 50 HB -0.09 -0.13 0.08 -0.04 2.12 1.95 3i21S1 VAL 50 HG13 -0.04 0.04 0.00 -0.04 0.97 0.93 3i21S1 VAL 50 HG23 -0.04 0.14 0.14 -0.04 0.95 1.15 3i21S1 HIS 51 H -0.45 0.13 0.26 -0.55 8.41 7.80 3i21S1 HIS 51 HA -0.31 0.40 0.57 -0.75 4.63 4.54 3i21S1 HIS 51 HB2 -0.33 0.02 0.20 -0.04 3.26 3.12 3i21S1 HIS 51 HB3 -0.12 -0.03 0.06 -0.04 3.20 3.07 3i21S1 HIS 51 HD2 0.10 0.03 -0.07 -0.04 6.97 6.99 3i21S1 HIS 51 HE1 0.05 0.15 -0.48 -0.04 7.75 7.43 3i21S1 ASN 52 H -0.80 0.02 0.15 -0.55 8.53 7.35 3i21S1 ASN 52 HA -0.06 0.18 0.47 -0.75 4.76 4.60 3i21S1 ASN 52 HB2 -0.07 0.21 -0.01 -0.04 2.88 2.97 3i21S1 ASN 52 HB3 -0.10 0.07 -0.20 -0.04 2.79 2.52 3i21S1 ASN 52 HD21 -0.08 -0.10 -0.11 -0.04 7.03 6.70 3i21S1 ASN 52 HD22 -0.06 0.09 -0.08 -0.04 7.74 7.65 3i21S1 GLY 53 H -0.24 0.03 0.08 -0.55 8.43 7.75 3i21S1 GLY 53 HA2 0.19 -0.00 0.37 -0.51 4.01 4.06 3i21S1 GLY 53 HA3 0.02 0.38 0.91 -0.51 4.01 4.82 3i21S1 ARG 54 H -0.66 -0.11 -0.11 -0.55 8.46 7.02 3i21S1 ARG 54 HA 0.12 0.12 0.57 -0.75 4.34 4.39 3i21S1 ARG 54 HB2 0.00 -0.01 0.00 -0.04 1.90 1.85 3i21S1 ARG 54 HB3 0.01 0.18 -0.10 -0.04 1.80 1.85 3i21S1 ARG 54 HG2 -0.10 -0.51 0.06 -0.04 1.67 1.08 3i21S1 ARG 54 HG3 -0.03 0.03 -0.07 -0.04 1.67 1.56 3i21S1 ARG 54 HD2 -0.02 0.07 -0.22 -0.04 3.22 3.00 3i21S1 ARG 54 HD3 -0.10 -0.11 -0.52 -0.04 3.22 2.45 3i21S1 GLN 55 H -0.18 0.11 0.02 -0.55 8.47 7.88 3i21S1 GLN 55 HA -0.04 0.21 0.60 -0.75 4.36 4.38 3i21S1 GLN 55 HB2 -0.05 0.01 0.04 -0.04 2.15 2.10 3i21S1 GLN 55 HB3 -0.05 0.04 -0.01 -0.04 2.02 1.96 3i21S1 GLN 55 HG2 -0.02 0.03 -0.01 -0.04 2.40 2.36 3i21S1 GLN 55 HG3 -0.02 0.04 -0.00 -0.04 2.39 2.37 3i21S1 GLN 55 HE21 -0.07 0.03 0.01 -0.04 6.97 6.90 3i21S1 GLN 55 HE22 -0.04 0.03 0.01 -0.04 7.69 7.64 3i21S1 HIS 56 H 0.01 0.19 -0.01 -0.55 8.41 8.06 3i21S1 HIS 56 HA -0.19 0.25 0.43 -0.75 4.63 4.37 3i21S1 HIS 56 HB2 -0.19 -0.06 -0.02 -0.04 3.26 2.95 3i21S1 HIS 56 HB3 -0.18 -0.01 -0.18 -0.04 3.20 2.79 3i21S1 HIS 56 HD2 -0.52 -0.18 0.07 -0.04 6.97 6.30 3i21S1 HIS 56 HE1 -0.92 -0.05 -0.07 -0.04 7.75 6.66 3i21S1 VAL 57 H -0.11 0.69 0.03 -0.55 8.24 8.30 3i21S1 VAL 57 HA -0.02 0.16 0.68 -0.75 4.13 4.20 3i21S1 VAL 57 HB 0.00 0.01 -0.06 -0.04 2.12 2.03 3i21S1 VAL 57 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.79 3i21S1 VAL 57 HG23 -0.04 0.03 0.07 -0.04 0.95 0.97 3i21S1 PRO 58 HA -0.01 0.22 -0.14 -0.51 4.44 4.00 3i21S1 PRO 58 HB2 0.02 0.04 0.11 -0.04 2.28 2.42 3i21S1 PRO 58 HB3 0.01 -0.08 -0.06 -0.04 2.02 1.85 3i21S1 PRO 58 HG2 0.02 0.04 0.05 -0.04 2.03 2.09 3i21S1 PRO 58 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 3i21S1 PRO 58 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 3i21S1 PRO 58 HD3 0.00 0.28 0.18 -0.04 3.65 4.07 3i21S1 VAL 59 H 0.01 0.38 0.02 -0.55 8.24 8.09 3i21S1 VAL 59 HA 0.08 -0.02 0.33 -0.75 4.13 3.76 3i21S1 VAL 59 HB 0.04 0.04 0.04 -0.04 2.12 2.21 3i21S1 VAL 59 HG13 0.16 0.01 -0.11 -0.04 0.97 0.99 3i21S1 VAL 59 HG23 -0.02 0.01 0.02 -0.04 0.95 0.91 3i21S1 PHE 60 H 0.14 0.02 0.18 -0.55 8.34 8.12 3i21S1 PHE 60 HA -0.08 0.25 0.62 -0.75 4.62 4.66 3i21S1 PHE 60 HB2 -0.04 0.04 0.11 -0.04 3.15 3.22 3i21S1 PHE 60 HB3 -0.05 -0.07 0.12 -0.04 3.06 3.02 3i21S1 PHE 60 HD2 -0.05 0.03 -0.06 -0.04 7.28 7.15 3i21S1 PHE 60 HE2 -0.03 -0.07 -0.04 -0.04 7.38 7.20 3i21S1 PHE 60 HZ -0.03 -0.10 0.04 -0.04 7.32 7.19 3i21S1 VAL 61 H -1.34 0.26 0.19 -0.55 8.24 6.80 3i21S1 VAL 61 HA -0.63 0.21 1.04 -0.75 4.13 3.99 3i21S1 VAL 61 HB -0.41 -0.57 0.10 -0.04 2.12 1.19 3i21S1 VAL 61 HG13 -0.24 0.15 0.08 -0.04 0.97 0.92 3i21S1 VAL 61 HG23 -0.26 0.06 -0.27 -0.04 0.95 0.44 3i21S1 THR 62 H -0.34 0.25 0.24 -0.55 8.28 7.87 3i21S1 THR 62 HA -0.17 0.24 1.01 -0.75 4.39 4.72 3i21S1 THR 62 HB 0.01 -0.16 0.02 -0.04 4.32 4.15 3i21S1 THR 62 HG23 0.12 -0.01 0.11 -0.04 1.22 1.40 3i21S1 ASP 63 H -0.02 0.19 0.16 -0.55 8.40 8.18 3i21S1 ASP 63 HA -0.06 0.24 0.55 -0.75 4.63 4.60 3i21S1 ASP 63 HB2 -0.02 0.01 0.13 -0.04 2.71 2.78 3i21S1 ASP 63 HB3 -0.01 0.00 0.02 -0.04 2.70 2.67 3i21S1 GLU 64 H -0.01 -0.04 -0.53 -0.55 8.60 7.48 3i21S1 GLU 64 HA 0.01 0.16 0.62 -0.75 4.29 4.33 3i21S1 GLU 64 HB2 0.05 0.02 -0.02 -0.04 2.09 2.10 3i21S1 GLU 64 HB3 0.04 0.03 0.12 -0.04 1.99 2.14 3i21S1 GLU 64 HG2 0.03 0.05 -0.06 -0.04 2.34 2.32 3i21S1 GLU 64 HG3 0.04 -0.15 -0.02 -0.04 2.34 2.17 3i21S1 MET 65 H -0.02 0.40 -0.50 -0.55 8.47 7.80 3i21S1 MET 65 HA 0.25 0.05 0.70 -0.75 4.52 4.77 3i21S1 MET 65 HB2 0.22 -0.01 0.04 -0.04 2.15 2.36 3i21S1 MET 65 HB3 0.09 0.01 -0.06 -0.04 2.03 2.02 3i21S1 MET 65 HG2 -0.11 -0.06 0.21 -0.04 2.63 2.63 3i21S1 MET 65 HG3 -0.11 0.21 0.28 -0.04 2.56 2.91 3i21S1 MET 65 HE3 -0.07 -0.01 -0.02 -0.04 2.10 1.96 3i21S1 VAL 66 H -0.04 0.06 -0.02 -0.55 8.24 7.68 3i21S1 VAL 66 HA -0.33 0.39 0.70 -0.75 4.13 4.13 3i21S1 VAL 66 HB -0.39 -0.09 0.12 -0.04 2.12 1.73 3i21S1 VAL 66 HG13 -1.20 -0.01 -0.08 -0.04 0.97 -0.36 3i21S1 VAL 66 HG23 -0.18 0.02 -0.10 -0.04 0.95 0.65 3i21S1 GLY 67 H -0.52 0.11 0.04 -0.55 8.43 7.52 3i21S1 GLY 67 HA2 0.06 0.11 0.58 -0.51 4.01 4.25 3i21S1 GLY 67 HA3 -0.13 0.06 0.36 -0.51 4.01 3.78 3i21S1 HIS 68 H -0.08 0.29 -0.49 -0.55 8.41 7.60 3i21S1 HIS 68 HA 0.07 0.15 0.91 -0.75 4.63 5.01 3i21S1 HIS 68 HB2 0.11 0.08 -0.00 -0.04 3.26 3.41 3i21S1 HIS 68 HB3 0.10 0.01 -0.00 -0.04 3.20 3.27 3i21S1 HIS 68 HD2 0.04 0.06 -0.09 -0.04 6.97 6.94 3i21S1 HIS 68 HE1 -0.00 0.05 0.05 -0.04 7.75 7.80 3i21S1 LYS 69 H 0.14 0.11 -0.01 -0.55 8.42 8.11 3i21S1 LYS 69 HA 0.11 0.24 -0.18 -0.75 4.32 3.73 3i21S1 LYS 69 HB2 0.10 -0.07 -0.14 -0.04 1.87 1.72 3i21S1 LYS 69 HB3 0.10 -0.18 -0.41 -0.04 1.79 1.26 3i21S1 LYS 69 HG2 0.10 -0.02 -0.03 -0.04 1.46 1.47 3i21S1 LYS 69 HG3 0.09 0.11 -0.07 -0.04 1.46 1.55 3i21S1 LYS 69 HD2 0.13 0.06 -0.24 -0.04 1.69 1.60 3i21S1 LYS 69 HD3 0.12 -0.11 -0.49 -0.04 1.68 1.15 3i21S1 LYS 69 HE2 0.11 0.05 0.02 -0.04 2.99 3.13 3i21S1 LYS 69 HE3 0.14 -0.04 -0.01 -0.04 2.99 3.03 3i21S1 LEU 70 H 0.08 0.10 0.04 -0.55 8.37 8.04 3i21S1 LEU 70 HA 0.06 0.25 0.69 -0.75 4.35 4.59 3i21S1 LEU 70 HB2 0.06 -0.24 0.20 -0.04 1.64 1.61 3i21S1 LEU 70 HB3 0.02 0.02 0.06 -0.04 1.64 1.70 3i21S1 LEU 70 HG 0.05 0.23 0.02 -0.04 1.64 1.89 3i21S1 LEU 70 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 3i21S1 LEU 70 HD23 -0.00 0.04 -0.03 -0.04 0.89 0.85 3i21S1 GLY 71 H 0.07 0.04 -0.36 -0.55 8.43 7.64 3i21S1 GLY 71 HA2 0.04 0.17 0.68 -0.51 4.01 4.39 3i21S1 GLY 71 HA3 0.06 0.18 0.31 -0.51 4.01 4.05 3i21S1 GLU 72 H 0.11 0.05 -0.88 -0.55 8.60 7.33 3i21S1 GLU 72 HA 0.06 0.12 0.46 -0.75 4.29 4.18 3i21S1 GLU 72 HB2 0.15 -0.13 -0.14 -0.04 2.09 1.93 3i21S1 GLU 72 HB3 0.22 -0.01 -0.00 -0.04 1.99 2.16 3i21S1 GLU 72 HG2 0.11 -0.02 -0.03 -0.04 2.34 2.36 3i21S1 GLU 72 HG3 0.22 -0.08 -0.04 -0.04 2.34 2.41 3i21S1 PHE 73 H 0.32 0.21 -0.05 -0.55 8.34 8.27 3i21S1 PHE 73 HA -0.01 0.03 0.33 -0.75 4.62 4.21 3i21S1 PHE 73 HB2 -0.00 0.04 0.09 -0.04 3.15 3.23 3i21S1 PHE 73 HB3 -0.00 -0.01 -0.05 -0.04 3.06 2.96 3i21S1 PHE 73 HD2 -0.01 -0.04 0.01 -0.04 7.28 7.20 3i21S1 PHE 73 HE2 -0.03 -0.04 -0.00 -0.04 7.38 7.26 3i21S1 PHE 73 HZ -0.00 -0.05 -0.02 -0.04 7.32 7.21 3i21S1 ALA 74 H 0.10 -0.02 -0.79 -0.55 8.40 7.15 3i21S1 ALA 74 HA 0.04 0.04 0.38 -0.75 4.34 4.05 3i21S1 ALA 74 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 3i21S1 PRO 75 HA -0.01 0.08 0.54 -0.51 4.44 4.54 3i21S1 PRO 75 HB2 -0.01 -0.01 0.22 -0.04 2.28 2.43 3i21S1 PRO 75 HB3 -0.00 0.01 0.16 -0.04 2.02 2.15 3i21S1 PRO 75 HG2 -0.01 -0.06 0.09 -0.04 2.03 2.01 3i21S1 PRO 75 HG3 -0.00 0.08 0.12 -0.04 2.03 2.18 3i21S1 PRO 75 HD2 -0.01 0.01 0.14 -0.04 3.68 3.77 3i21S1 PRO 75 HD3 0.03 0.22 0.28 -0.04 3.65 4.14 3i21S1 THR 76 H 0.01 0.64 0.04 -0.55 8.28 8.42 3i21S1 THR 76 HA 0.02 -0.12 0.08 -0.75 4.39 3.63 3i21S1 THR 76 HB 0.04 -0.09 -0.01 -0.04 4.32 4.22 3i21S1 THR 76 HG23 0.03 0.07 0.10 -0.04 1.22 1.37 3i21S1 ARG 77 H 0.02 0.08 -0.22 -0.55 8.46 7.79 3i21S1 ARG 77 HA 0.03 0.19 0.93 -0.75 4.34 4.74 3i21S1 ARG 77 HB2 0.02 0.03 0.06 -0.04 1.90 1.98 3i21S1 ARG 77 HB3 0.02 0.00 -0.01 -0.04 1.80 1.77 3i21S1 ARG 77 HG2 0.01 -0.05 -0.04 -0.04 1.67 1.55 3i21S1 ARG 77 HG3 0.02 0.01 -0.05 -0.04 1.67 1.60 3i21S1 ARG 77 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.11 3i21S1 ARG 77 HD3 -0.05 -0.00 -0.06 -0.04 3.22 3.07 3i21S1 THR 78 H 0.07 0.23 0.22 -0.55 8.28 8.26 3i21S1 THR 78 HA 0.18 0.12 0.53 -0.75 4.39 4.46 3i21S1 THR 78 HB 0.03 -0.04 0.18 -0.04 4.32 4.45 3i21S1 THR 78 HG23 0.02 0.05 -0.10 -0.04 1.22 1.15 3i21S1 TYR 79 H 0.02 0.27 0.15 -0.55 8.29 8.18 3i21S1 TYR 79 HA -0.00 0.09 0.29 -0.75 4.56 4.18 3i21S1 TYR 79 HB2 -0.00 -0.20 0.23 -0.04 3.06 3.04 3i21S1 TYR 79 HB3 -0.00 0.24 0.14 -0.04 2.98 3.31 3i21S1 TYR 79 HD2 -0.01 -0.12 -0.24 -0.04 7.15 6.74 3i21S1 TYR 79 HE2 -0.01 0.02 -0.07 -0.04 6.85 6.75 3i21S1 ARG 80 H 0.16 0.15 0.06 -0.55 8.46 8.27 3i21S1 ARG 80 HA -0.04 0.05 0.21 -0.75 4.34 3.81 3i21S1 ARG 80 HB2 -0.21 0.46 0.43 -0.04 1.90 2.53 3i21S1 ARG 80 HB3 -0.11 -0.01 0.16 -0.04 1.80 1.81 3i21S1 ARG 80 HG2 -0.21 0.02 -0.01 -0.04 1.67 1.43 3i21S1 ARG 80 HG3 -0.15 -0.01 0.02 -0.04 1.67 1.49 3i21S1 ARG 80 HD2 -0.72 -0.07 -0.15 -0.04 3.22 2.23 3i21S1 ARG 80 HD3 -0.98 0.03 -0.33 -0.04 3.22 1.90