============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 3 1.000 17.686 -0.282 21.465 -99.200 -91.000 TYR 21 0.840 27.516 10.372 30.862 -99.200 -91.000 TYR 24 0.840 28.771 10.602 37.279 -99.200 -91.000 TYR 45 0.840 16.590 16.029 41.130 -99.200 -91.000 HIS 47 0.900 16.690 11.662 30.670 -99.200 -91.000 TYR 51 0.840 12.730 9.986 30.443 -99.200 -91.000 TYR 64 0.840 13.234 9.627 20.705 -99.200 -91.000 TYR 66 0.840 18.526 11.202 17.407 -99.200 -91.000 TRP 68 1.040 25.266 14.570 14.059 -99.200 -91.000 TRP6 68 1.020 25.386 15.294 16.295 -99.200 -91.000 TYR 103 0.840 32.096 10.999 33.959 -99.200 -91.000 TYR 107 0.840 30.600 11.811 42.709 -99.200 -91.000 TYR 109 0.840 30.621 1.096 37.533 -99.200 -91.000 HIS 110 0.900 26.933 7.659 45.207 -99.200 -91.000 PHE 114 1.000 25.634 2.958 51.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i3iA1 SER 1 HA 0.01 0.12 -0.17 -0.75 4.49 3.70 3i3iA1 SER 1 HB2 -0.04 0.21 -0.03 -0.04 3.95 4.04 3i3iA1 SER 1 HB3 0.04 0.05 -0.83 -0.04 3.93 3.15 3i3iA1 LEU 2 H -0.17 0.53 0.22 -0.55 8.37 8.40 3i3iA1 LEU 2 HA -0.03 0.05 0.32 -0.75 4.35 3.94 3i3iA1 LEU 2 HB2 -0.40 0.02 0.14 -0.04 1.64 1.37 3i3iA1 LEU 2 HB3 -0.18 -0.04 0.07 -0.04 1.64 1.45 3i3iA1 LEU 2 HG -0.07 0.07 0.17 -0.04 1.64 1.77 3i3iA1 LEU 2 HD13 -0.08 -0.00 0.02 -0.04 0.93 0.82 3i3iA1 LEU 2 HD23 0.04 0.01 -0.01 -0.04 0.89 0.88 3i3iA1 PHE 3 H -0.32 0.13 -0.33 -0.55 8.34 7.28 3i3iA1 PHE 3 HA -0.00 0.07 0.42 -0.75 4.62 4.36 3i3iA1 PHE 3 HB2 -0.05 0.01 0.02 -0.04 3.15 3.08 3i3iA1 PHE 3 HB3 -0.03 0.02 -0.05 -0.04 3.06 2.96 3i3iA1 PHE 3 HD2 -0.02 0.02 -0.00 -0.04 7.28 7.24 3i3iA1 PHE 3 HE2 -0.01 0.02 0.00 -0.04 7.38 7.36 3i3iA1 PHE 3 HZ -0.00 0.01 0.00 -0.04 7.32 7.29 3i3iA1 GLU 4 H 0.02 0.26 -0.12 -0.55 8.60 8.21 3i3iA1 GLU 4 HA 0.18 0.03 0.50 -0.75 4.29 4.25 3i3iA1 GLU 4 HB2 -0.38 0.26 0.08 -0.04 2.09 2.00 3i3iA1 GLU 4 HB3 -0.12 -0.04 -0.10 -0.04 1.99 1.69 3i3iA1 GLU 4 HG2 -0.76 0.06 0.04 -0.04 2.34 1.63 3i3iA1 GLU 4 HG3 -0.03 -0.04 0.06 -0.04 2.34 2.29 3i3iA1 LEU 5 H 0.04 0.59 -0.15 -0.55 8.37 8.31 3i3iA1 LEU 5 HA 0.04 0.02 0.36 -0.75 4.35 4.01 3i3iA1 LEU 5 HB2 0.17 0.06 0.03 -0.04 1.64 1.85 3i3iA1 LEU 5 HB3 0.06 0.02 0.09 -0.04 1.64 1.77 3i3iA1 LEU 5 HG -0.00 -0.02 -0.27 -0.04 1.64 1.30 3i3iA1 LEU 5 HD13 -0.09 -0.02 0.02 -0.04 0.93 0.79 3i3iA1 LEU 5 HD23 0.15 0.00 -0.06 -0.04 0.89 0.94 3i3iA1 GLY 6 H 0.03 0.56 -0.28 -0.55 8.43 8.19 3i3iA1 GLY 6 HA2 0.02 -0.02 0.25 -0.51 4.01 3.74 3i3iA1 GLY 6 HA3 0.03 0.06 0.31 -0.51 4.01 3.91 3i3iA1 LYS 7 H 0.07 0.52 -0.16 -0.55 8.42 8.30 3i3iA1 LYS 7 HA 0.01 -0.00 0.43 -0.75 4.32 4.00 3i3iA1 LYS 7 HB2 0.08 0.06 0.15 -0.04 1.87 2.12 3i3iA1 LYS 7 HB3 0.20 0.09 0.14 -0.04 1.79 2.17 3i3iA1 LYS 7 HG2 0.05 -0.02 -0.19 -0.04 1.46 1.26 3i3iA1 LYS 7 HG3 -0.04 -0.04 0.05 -0.04 1.46 1.39 3i3iA1 LYS 7 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 3i3iA1 LYS 7 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.60 3i3iA1 LYS 7 HE2 -0.15 -0.01 -0.04 -0.04 2.99 2.75 3i3iA1 LYS 7 HE3 -0.10 -0.00 -0.01 -0.04 2.99 2.83 3i3iA1 MET 8 H 0.03 0.70 -0.15 -0.55 8.47 8.49 3i3iA1 MET 8 HA -0.02 -0.03 0.41 -0.75 4.52 4.13 3i3iA1 MET 8 HB2 -0.07 0.16 0.06 -0.04 2.15 2.26 3i3iA1 MET 8 HB3 -0.08 -0.06 -0.06 -0.04 2.03 1.79 3i3iA1 MET 8 HG2 -0.53 -0.09 -0.05 -0.04 2.63 1.91 3i3iA1 MET 8 HG3 -0.31 0.24 -0.02 -0.04 2.56 2.43 3i3iA1 MET 8 HE3 -0.42 0.00 -0.13 -0.04 2.10 1.52 3i3iA1 ILE 9 H -0.04 0.56 -0.15 -0.55 8.25 8.07 3i3iA1 ILE 9 HA -0.08 0.01 0.48 -0.75 4.18 3.83 3i3iA1 ILE 9 HB -0.02 0.11 0.15 -0.04 1.89 2.09 3i3iA1 ILE 9 HG12 -0.21 -0.05 -0.02 -0.04 1.49 1.17 3i3iA1 ILE 9 HG13 -0.11 0.19 0.05 -0.04 1.21 1.31 3i3iA1 ILE 9 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 3i3iA1 ILE 9 HD13 -0.16 -0.03 -0.10 -0.04 0.88 0.55 3i3iA1 LEU 10 H -0.02 0.49 -0.17 -0.55 8.37 8.12 3i3iA1 LEU 10 HA -0.01 0.12 0.41 -0.75 4.35 4.11 3i3iA1 LEU 10 HB2 -0.01 -0.03 0.12 -0.04 1.64 1.68 3i3iA1 LEU 10 HB3 -0.05 0.10 0.21 -0.04 1.64 1.87 3i3iA1 LEU 10 HG -0.09 0.02 -0.30 -0.04 1.64 1.23 3i3iA1 LEU 10 HD13 -0.02 -0.04 -0.22 -0.04 0.93 0.60 3i3iA1 LEU 10 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.74 3i3iA1 GLN 11 H -0.14 0.52 -0.15 -0.55 8.47 8.16 3i3iA1 GLN 11 HA -0.34 0.00 0.26 -0.75 4.36 3.53 3i3iA1 GLN 11 HB2 -0.35 0.05 0.11 -0.04 2.15 1.92 3i3iA1 GLN 11 HB3 -1.59 -0.06 -0.08 -0.04 2.02 0.25 3i3iA1 GLN 11 HG2 -0.94 -0.05 -0.02 -0.04 2.40 1.34 3i3iA1 GLN 11 HG3 -0.36 0.10 0.02 -0.04 2.39 2.11 3i3iA1 GLN 11 HE21 -0.12 -0.06 -0.12 -0.04 6.97 6.63 3i3iA1 GLN 11 HE22 -0.66 -0.01 -0.06 -0.04 7.69 6.93 3i3iA1 GLU 12 H -0.02 0.49 -0.14 -0.55 8.60 8.37 3i3iA1 GLU 12 HA 0.20 0.08 0.53 -0.75 4.29 4.34 3i3iA1 GLU 12 HB2 0.00 0.03 0.08 -0.04 2.09 2.17 3i3iA1 GLU 12 HB3 0.04 -0.02 -0.08 -0.04 1.99 1.89 3i3iA1 GLU 12 HG2 0.17 -0.02 -0.03 -0.04 2.34 2.41 3i3iA1 GLU 12 HG3 0.06 -0.10 -0.22 -0.04 2.34 2.04 3i3iA1 THR 13 H -0.00 0.60 0.04 -0.55 8.28 8.37 3i3iA1 THR 13 HA 0.02 0.16 0.66 -0.75 4.39 4.48 3i3iA1 THR 13 HB 0.04 -0.04 0.06 -0.04 4.32 4.34 3i3iA1 THR 13 HG23 -0.03 -0.01 -0.07 -0.04 1.22 1.07 3i3iA1 GLY 15 H -0.01 0.57 -0.09 -0.55 8.43 8.36 3i3iA1 GLY 15 HA2 -0.02 0.06 0.32 -0.51 4.01 3.87 3i3iA1 GLY 15 HA3 -0.00 0.06 0.54 -0.51 4.01 4.10 3i3iA1 LYS 16 H 0.01 0.05 -0.47 -0.55 8.42 7.46 3i3iA1 LYS 16 HA -0.04 0.16 0.73 -0.75 4.32 4.42 3i3iA1 LYS 16 HB2 0.06 -0.02 -0.17 -0.04 1.87 1.69 3i3iA1 LYS 16 HB3 -0.12 -0.03 -0.14 -0.04 1.79 1.46 3i3iA1 LYS 16 HG2 -0.18 -0.02 -0.07 -0.04 1.46 1.15 3i3iA1 LYS 16 HG3 -0.08 0.17 -0.18 -0.04 1.46 1.34 3i3iA1 LYS 16 HD2 -0.08 0.04 -0.07 -0.04 1.69 1.55 3i3iA1 LYS 16 HD3 -0.37 -0.06 -0.12 -0.04 1.68 1.10 3i3iA1 LYS 16 HE2 -0.45 0.05 -0.02 -0.04 2.99 2.53 3i3iA1 LYS 16 HE3 -1.15 -0.02 -0.04 -0.04 2.99 1.74 3i3iA1 ASN 17 H -0.04 0.14 0.10 -0.55 8.53 8.19 3i3iA1 ASN 17 HA 0.01 0.13 0.40 -0.75 4.76 4.54 3i3iA1 ASN 17 HB2 -0.01 0.11 0.13 -0.04 2.88 3.07 3i3iA1 ASN 17 HB3 -0.02 -0.06 0.19 -0.04 2.79 2.86 3i3iA1 ASN 17 HD21 0.02 0.02 0.01 -0.04 7.03 7.03 3i3iA1 ASN 17 HD22 0.01 0.07 0.03 -0.04 7.74 7.81 3i3iA1 PRO 18 HA 0.21 0.09 0.31 -0.51 4.44 4.54 3i3iA1 PRO 18 HB2 0.06 -0.01 0.01 -0.04 2.28 2.30 3i3iA1 PRO 18 HB3 0.09 0.06 0.04 -0.04 2.02 2.17 3i3iA1 PRO 18 HG2 0.03 0.07 0.13 -0.04 2.03 2.23 3i3iA1 PRO 18 HG3 0.04 0.11 0.10 -0.04 2.03 2.24 3i3iA1 PRO 18 HD2 0.03 -0.00 0.19 -0.04 3.68 3.86 3i3iA1 PRO 18 HD3 0.02 0.23 0.31 -0.04 3.65 4.17 3i3iA1 ALA 19 H 0.05 0.14 -0.11 -0.55 8.40 7.94 3i3iA1 ALA 19 HA 0.07 0.11 0.41 -0.75 4.34 4.18 3i3iA1 ALA 19 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 3i3iA1 LYS 20 H 0.03 0.04 -0.30 -0.55 8.42 7.64 3i3iA1 LYS 20 HA 0.08 0.13 0.28 -0.75 4.32 4.05 3i3iA1 LYS 20 HB2 0.04 -0.03 0.05 -0.04 1.87 1.88 3i3iA1 LYS 20 HB3 -0.00 0.01 0.08 -0.04 1.79 1.84 3i3iA1 LYS 20 HG2 0.02 0.05 -0.26 -0.04 1.46 1.22 3i3iA1 LYS 20 HG3 0.09 0.02 0.01 -0.04 1.46 1.53 3i3iA1 LYS 20 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 3i3iA1 LYS 20 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 3i3iA1 LYS 20 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 3i3iA1 LYS 20 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 3i3iA1 SER 21 H -0.08 0.44 -0.17 -0.55 8.46 8.10 3i3iA1 SER 21 HA -0.10 0.11 0.56 -0.75 4.49 4.30 3i3iA1 SER 21 HB2 -0.43 0.11 -0.03 -0.04 3.95 3.55 3i3iA1 SER 21 HB3 -1.28 -0.02 -0.12 -0.04 3.93 2.48 3i3iA1 TYR 22 H -0.00 0.46 -0.10 -0.55 8.29 8.11 3i3iA1 TYR 22 HA 0.09 0.14 0.85 -0.75 4.56 4.89 3i3iA1 TYR 22 HB2 -0.01 0.08 -0.03 -0.04 3.06 3.06 3i3iA1 TYR 22 HB3 -0.02 -0.04 0.03 -0.04 2.98 2.91 3i3iA1 TYR 22 HD2 -0.10 -0.01 -0.10 -0.04 7.15 6.90 3i3iA1 TYR 22 HE2 -0.08 -0.03 -0.13 -0.04 6.85 6.57 3i3iA1 GLY 23 H 0.08 0.34 -0.02 -0.55 8.43 8.29 3i3iA1 GLY 23 HA2 0.09 -0.04 0.47 -0.51 4.01 4.02 3i3iA1 GLY 23 HA3 0.09 0.02 0.37 -0.51 4.01 3.98 3i3iA1 ALA 24 H 0.05 0.10 -0.32 -0.55 8.40 7.68 3i3iA1 ALA 24 HA 0.09 0.30 0.60 -0.75 4.34 4.57 3i3iA1 ALA 24 HB3 0.10 -0.02 0.15 -0.04 1.41 1.60 3i3iA1 TYR 25 H 0.20 0.19 -0.11 -0.55 8.29 8.02 3i3iA1 TYR 25 HA -0.05 0.22 0.57 -0.75 4.56 4.55 3i3iA1 TYR 25 HB2 -0.00 0.18 0.10 -0.04 3.06 3.29 3i3iA1 TYR 25 HB3 0.10 -0.08 0.13 -0.04 2.98 3.10 3i3iA1 TYR 25 HD2 -0.14 0.05 -0.23 -0.04 7.15 6.79 3i3iA1 TYR 25 HE2 -0.73 -0.14 -0.10 -0.04 6.85 5.84 3i3iA1 GLY 26 H -0.36 0.55 0.27 -0.55 8.43 8.34 3i3iA1 GLY 26 HA2 -0.49 0.01 0.36 -0.51 4.01 3.38 3i3iA1 GLY 26 HA3 -0.24 -0.23 0.35 -0.51 4.01 3.38 3i3iA1 CYS 27 H -0.16 -0.09 0.15 -0.55 8.50 7.86 3i3iA1 CYS 27 HA 0.02 0.27 0.54 -0.75 4.58 4.66 3i3iA1 CYS 27 HB2 -0.04 -0.05 -0.17 -0.04 2.97 2.67 3i3iA1 CYS 27 HB3 0.02 0.01 -0.10 -0.04 2.97 2.87 3i3iA1 ASN 28 H 0.04 -0.09 -0.06 -0.55 8.53 7.87 3i3iA1 ASN 28 HA 0.05 0.44 0.82 -0.75 4.76 5.31 3i3iA1 ASN 28 HB2 0.09 -0.00 -0.04 -0.04 2.88 2.88 3i3iA1 ASN 28 HB3 0.08 0.01 -0.29 -0.04 2.79 2.55 3i3iA1 ASN 28 HD21 0.17 0.49 -0.23 -0.04 7.03 7.42 3i3iA1 ASN 28 HD22 0.06 -0.23 -0.18 -0.04 7.74 7.35 3i3iA1 CYS 29 H 0.11 0.29 0.05 -0.55 8.50 8.40 3i3iA1 CYS 29 HA 0.06 0.08 0.79 -0.75 4.58 4.77 3i3iA1 CYS 29 HB2 0.23 -0.05 0.22 -0.04 2.97 3.33 3i3iA1 CYS 29 HB3 0.16 0.18 0.05 -0.04 2.97 3.32 3i3iA1 GLY 30 H 0.07 0.09 0.12 -0.55 8.43 8.17 3i3iA1 GLY 30 HA2 0.07 -0.10 0.36 -0.51 4.01 3.83 3i3iA1 GLY 30 HA3 0.08 0.38 0.88 -0.51 4.01 4.84 3i3iA1 VAL 31 H 0.05 0.17 0.11 -0.55 8.24 8.02 3i3iA1 VAL 31 HA 0.04 -0.03 0.15 -0.75 4.13 3.53 3i3iA1 VAL 31 HB 0.02 -0.11 0.05 -0.04 2.12 2.04 3i3iA1 VAL 31 HG13 0.03 -0.00 0.08 -0.04 0.97 1.03 3i3iA1 VAL 31 HG23 0.03 0.04 -0.06 -0.04 0.95 0.92 3i3iA1 LEU 32 H 0.02 -0.06 0.12 -0.55 8.37 7.90 3i3iA1 LEU 32 HA 0.02 0.08 0.05 -0.75 4.35 3.75 3i3iA1 LEU 32 HB2 0.01 0.00 0.05 -0.04 1.64 1.66 3i3iA1 LEU 32 HB3 0.01 -0.07 -0.00 -0.04 1.64 1.53 3i3iA1 LEU 32 HG 0.02 -0.03 0.09 -0.04 1.64 1.68 3i3iA1 LEU 32 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 3i3iA1 LEU 32 HD23 0.02 -0.00 0.03 -0.04 0.89 0.90 3i3iA1 GLY 33 H -0.00 -0.04 0.07 -0.55 8.43 7.91 3i3iA1 GLY 33 HA2 -0.02 -0.16 0.49 -0.51 4.01 3.80 3i3iA1 GLY 33 HA3 -0.00 0.17 0.90 -0.51 4.01 4.57 3i3iA1 ARG 34 H -0.04 0.02 0.17 -0.55 8.46 8.06 3i3iA1 ARG 34 HA -0.01 0.23 0.80 -0.75 4.34 4.61 3i3iA1 ARG 34 HB2 -0.16 -0.03 0.05 -0.04 1.90 1.72 3i3iA1 ARG 34 HB3 -0.21 -0.01 0.09 -0.04 1.80 1.63 3i3iA1 ARG 34 HG2 -0.24 0.06 0.03 -0.04 1.67 1.47 3i3iA1 ARG 34 HG3 -0.17 -0.08 -0.11 -0.04 1.67 1.28 3i3iA1 ARG 34 HD2 -1.17 -0.01 -0.02 -0.04 3.22 1.99 3i3iA1 ARG 34 HD3 -0.42 -0.01 -0.09 -0.04 3.22 2.65 3i3iA1 GLY 35 H 0.15 0.25 0.09 -0.55 8.43 8.38 3i3iA1 GLY 35 HA2 0.08 0.06 0.37 -0.51 4.01 4.00 3i3iA1 GLY 35 HA3 0.06 0.11 0.26 -0.51 4.01 3.92 3i3iA1 LYS 36 H 0.05 0.53 0.03 -0.55 8.42 8.48 3i3iA1 LYS 36 HA -0.01 0.02 0.32 -0.75 4.32 3.90 3i3iA1 LYS 36 HB2 0.01 0.05 0.03 -0.04 1.87 1.92 3i3iA1 LYS 36 HB3 0.00 -0.11 0.11 -0.04 1.79 1.75 3i3iA1 LYS 36 HG2 -0.07 0.16 -0.32 -0.04 1.46 1.19 3i3iA1 LYS 36 HG3 -0.06 -0.02 -0.01 -0.04 1.46 1.33 3i3iA1 LYS 36 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 3i3iA1 LYS 36 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 3i3iA1 LYS 36 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3i3iA1 LYS 36 HE3 -0.05 0.04 -0.03 -0.04 2.99 2.92 3i3iA1 PRO 37 HA -0.09 -0.03 0.22 -0.51 4.44 4.02 3i3iA1 PRO 37 HB2 -0.15 0.03 -0.07 -0.04 2.28 2.04 3i3iA1 PRO 37 HB3 -0.10 -0.12 -0.15 -0.04 2.02 1.61 3i3iA1 PRO 37 HG2 -0.46 0.02 0.05 -0.04 2.03 1.60 3i3iA1 PRO 37 HG3 -0.28 0.08 0.02 -0.04 2.03 1.81 3i3iA1 PRO 37 HD2 -0.28 0.07 0.17 -0.04 3.68 3.60 3i3iA1 PRO 37 HD3 -0.36 0.19 0.26 -0.04 3.65 3.70 3i3iA1 LYS 38 H -0.23 -0.04 0.21 -0.55 8.42 7.80 3i3iA1 LYS 38 HA -0.25 0.23 0.51 -0.75 4.32 4.05 3i3iA1 LYS 38 HB2 -0.90 -0.11 0.14 -0.04 1.87 0.95 3i3iA1 LYS 38 HB3 -1.12 0.05 0.10 -0.04 1.79 0.78 3i3iA1 LYS 38 HG2 -0.50 -0.10 0.08 -0.04 1.46 0.89 3i3iA1 LYS 38 HG3 -1.05 0.01 0.04 -0.04 1.46 0.42 3i3iA1 LYS 38 HD2 -0.22 0.09 -0.12 -0.04 1.69 1.40 3i3iA1 LYS 38 HD3 -0.31 0.06 -0.06 -0.04 1.68 1.33 3i3iA1 LYS 38 HE2 -0.15 -0.03 0.01 -0.04 2.99 2.77 3i3iA1 LYS 38 HE3 -0.12 -0.01 0.04 -0.04 2.99 2.87 3i3iA1 ASP 39 H -0.15 0.07 0.07 -0.55 8.40 7.84 3i3iA1 ASP 39 HA -0.04 0.22 0.45 -0.75 4.63 4.50 3i3iA1 ASP 39 HB2 0.06 0.00 0.18 -0.04 2.71 2.91 3i3iA1 ASP 39 HB3 0.01 0.27 -0.16 -0.04 2.70 2.77 3i3iA1 ALA 40 H 0.02 0.26 0.13 -0.55 8.40 8.26 3i3iA1 ALA 40 HA -0.02 0.10 0.30 -0.75 4.34 3.97 3i3iA1 ALA 40 HB3 0.01 0.05 0.06 -0.04 1.41 1.48 3i3iA1 THR 41 H 0.04 0.14 -0.10 -0.55 8.28 7.80 3i3iA1 THR 41 HA -0.03 0.16 0.45 -0.75 4.39 4.21 3i3iA1 THR 41 HB -0.08 -0.10 0.02 -0.04 4.32 4.13 3i3iA1 THR 41 HG23 -0.32 0.03 -0.16 -0.04 1.22 0.73 3i3iA1 ASP 42 H 0.07 0.04 -0.32 -0.55 8.40 7.65 3i3iA1 ASP 42 HA 0.08 0.13 0.35 -0.75 4.63 4.44 3i3iA1 ASP 42 HB2 0.06 0.04 0.09 -0.04 2.71 2.87 3i3iA1 ASP 42 HB3 -0.06 -0.05 0.18 -0.04 2.70 2.73 3i3iA1 ARG 43 H -0.03 0.45 -0.19 -0.55 8.46 8.15 3i3iA1 ARG 43 HA -0.03 0.02 0.40 -0.75 4.34 3.97 3i3iA1 ARG 43 HB2 -0.10 0.02 0.05 -0.04 1.90 1.83 3i3iA1 ARG 43 HB3 -0.05 0.12 0.11 -0.04 1.80 1.95 3i3iA1 ARG 43 HG2 -0.06 -0.00 -0.05 -0.04 1.67 1.52 3i3iA1 ARG 43 HG3 -0.21 -0.02 0.06 -0.04 1.67 1.46 3i3iA1 ARG 43 HD2 -0.07 0.00 -0.04 -0.04 3.22 3.08 3i3iA1 ARG 43 HD3 -0.11 0.01 -0.02 -0.04 3.22 3.06 3i3iA1 CYS 44 H -0.02 0.42 -0.31 -0.55 8.50 8.04 3i3iA1 CYS 44 HA -0.02 0.01 0.35 -0.75 4.58 4.16 3i3iA1 CYS 44 HB2 -0.09 0.23 0.12 -0.04 2.97 3.18 3i3iA1 CYS 44 HB3 -0.11 -0.03 -0.02 -0.04 2.97 2.77 3i3iA1 CYS 45 H -0.01 0.32 -0.26 -0.55 8.50 8.00 3i3iA1 CYS 45 HA -0.03 0.01 0.40 -0.75 4.58 4.21 3i3iA1 CYS 45 HB2 0.05 0.03 -0.12 -0.04 2.97 2.89 3i3iA1 CYS 45 HB3 0.04 0.28 -0.39 -0.04 2.97 2.85 3i3iA1 TYR 46 H 0.15 0.41 -0.15 -0.55 8.29 8.15 3i3iA1 TYR 46 HA -0.02 0.05 0.46 -0.75 4.56 4.29 3i3iA1 TYR 46 HB2 -0.03 0.00 0.10 -0.04 3.06 3.09 3i3iA1 TYR 46 HB3 -0.02 0.10 0.24 -0.04 2.98 3.25 3i3iA1 TYR 46 HD2 -0.02 0.07 -0.13 -0.04 7.15 7.03 3i3iA1 TYR 46 HE2 -0.01 -0.04 -0.11 -0.04 6.85 6.65 3i3iA1 VAL 47 H 0.17 0.71 -0.06 -0.55 8.24 8.51 3i3iA1 VAL 47 HA 0.12 -0.03 0.31 -0.75 4.13 3.78 3i3iA1 VAL 47 HB 0.05 0.15 0.17 -0.04 2.12 2.45 3i3iA1 VAL 47 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 3i3iA1 VAL 47 HG23 0.08 0.01 0.04 -0.04 0.95 1.04 3i3iA1 HIS 48 H 0.07 0.54 -0.22 -0.55 8.41 8.26 3i3iA1 HIS 48 HA -0.17 -0.02 0.46 -0.75 4.63 4.14 3i3iA1 HIS 48 HB2 -0.15 0.03 0.13 -0.04 3.26 3.24 3i3iA1 HIS 48 HB3 -0.19 0.19 0.19 -0.04 3.20 3.34 3i3iA1 HIS 48 HD2 -0.16 0.14 -0.17 -0.04 6.97 6.72 3i3iA1 HIS 48 HE1 -0.10 -0.02 -0.07 -0.04 7.75 7.51 3i3iA1 LYS 49 H -0.11 0.55 -0.16 -0.55 8.42 8.15 3i3iA1 LYS 49 HA -0.42 -0.02 0.38 -0.75 4.32 3.50 3i3iA1 LYS 49 HB2 -0.17 0.11 0.14 -0.04 1.87 1.91 3i3iA1 LYS 49 HB3 -0.14 -0.10 -0.04 -0.04 1.79 1.47 3i3iA1 LYS 49 HG2 -0.12 -0.12 0.01 -0.04 1.46 1.19 3i3iA1 LYS 49 HG3 -0.10 0.07 0.04 -0.04 1.46 1.43 3i3iA1 LYS 49 HD2 -0.03 0.07 -0.07 -0.04 1.69 1.61 3i3iA1 LYS 49 HD3 -0.05 -0.21 -0.25 -0.04 1.68 1.13 3i3iA1 LYS 49 HE2 0.02 -0.23 -0.04 -0.04 2.99 2.69 3i3iA1 LYS 49 HE3 0.02 -0.06 0.04 -0.04 2.99 2.95 3i3iA1 CYS 50 H -0.16 0.54 -0.14 -0.55 8.50 8.19 3i3iA1 CYS 50 HA -0.11 0.01 0.59 -0.75 4.58 4.31 3i3iA1 CYS 50 HB2 -0.05 0.11 0.14 -0.04 2.97 3.13 3i3iA1 CYS 50 HB3 -0.04 -0.07 -0.03 -0.04 2.97 2.78 3i3iA1 CYS 51 H -0.08 0.70 -0.08 -0.55 8.50 8.49 3i3iA1 CYS 51 HA -0.00 -0.03 0.48 -0.75 4.58 4.27 3i3iA1 CYS 51 HB2 -0.02 0.09 0.18 -0.04 2.97 3.18 3i3iA1 CYS 51 HB3 -0.10 0.18 0.18 -0.04 2.97 3.20 3i3iA1 TYR 52 H -0.08 0.48 -0.24 -0.55 8.29 7.90 3i3iA1 TYR 52 HA -0.11 -0.04 0.31 -0.75 4.56 3.97 3i3iA1 TYR 52 HB2 -0.15 0.20 0.13 -0.04 3.06 3.20 3i3iA1 TYR 52 HB3 -0.10 -0.08 0.04 -0.04 2.98 2.79 3i3iA1 TYR 52 HD2 -0.17 -0.03 -0.05 -0.04 7.15 6.87 3i3iA1 TYR 52 HE2 -0.09 -0.02 -0.06 -0.04 6.85 6.64 3i3iA1 LYS 53 H 0.02 0.41 -0.53 -0.55 8.42 7.76 3i3iA1 LYS 53 HA 0.00 0.04 0.51 -0.75 4.32 4.11 3i3iA1 LYS 53 HB2 -0.01 0.19 0.15 -0.04 1.87 2.16 3i3iA1 LYS 53 HB3 -0.01 -0.08 0.11 -0.04 1.79 1.77 3i3iA1 LYS 53 HG2 -0.01 -0.06 0.07 -0.04 1.46 1.42 3i3iA1 LYS 53 HG3 -0.03 0.19 0.18 -0.04 1.46 1.75 3i3iA1 LYS 53 HD2 -0.04 -0.01 0.08 -0.04 1.69 1.68 3i3iA1 LYS 53 HD3 -0.03 -0.04 0.06 -0.04 1.68 1.63 3i3iA1 LYS 53 HE2 -0.08 0.06 0.00 -0.04 2.99 2.93 3i3iA1 LYS 53 HE3 -0.06 -0.08 0.03 -0.04 2.99 2.84 3i3iA1 LYS 57 H 0.01 0.43 -0.30 -0.55 8.42 8.01 3i3iA1 LYS 57 HA -0.01 0.06 0.46 -0.75 4.32 4.09 3i3iA1 LYS 57 HB2 -0.01 -0.08 0.11 -0.04 1.87 1.85 3i3iA1 LYS 57 HB3 -0.00 0.02 0.10 -0.04 1.79 1.87 3i3iA1 LYS 57 HG2 0.01 0.25 0.02 -0.04 1.46 1.69 3i3iA1 LYS 57 HG3 -0.01 -0.10 -0.47 -0.04 1.46 0.84 3i3iA1 LYS 57 HD2 -0.00 -0.06 -0.05 -0.04 1.69 1.54 3i3iA1 LYS 57 HD3 -0.01 -0.07 -0.02 -0.04 1.68 1.54 3i3iA1 LYS 57 HE2 0.00 -0.05 0.03 -0.04 2.99 2.94 3i3iA1 LYS 57 HE3 0.01 0.23 0.12 -0.04 2.99 3.30 3i3iA1 LEU 58 H -0.02 0.45 -0.33 -0.55 8.37 7.92 3i3iA1 LEU 58 HA -0.04 -0.05 0.39 -0.75 4.35 3.91 3i3iA1 LEU 58 HB2 -0.09 0.12 0.14 -0.04 1.64 1.78 3i3iA1 LEU 58 HB3 -0.08 -0.12 -0.05 -0.04 1.64 1.34 3i3iA1 LEU 58 HG -0.04 0.09 0.07 -0.04 1.64 1.72 3i3iA1 LEU 58 HD13 -0.30 -0.02 -0.00 -0.04 0.93 0.57 3i3iA1 LEU 58 HD23 -0.05 -0.00 -0.12 -0.04 0.89 0.67 3i3iA1 THR 59 H -0.03 0.15 0.23 -0.55 8.28 8.09 3i3iA1 THR 59 HA -0.02 0.16 0.90 -0.75 4.39 4.68 3i3iA1 THR 59 HB -0.02 -0.03 0.15 -0.04 4.32 4.39 3i3iA1 THR 59 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.11 3i3iA1 GLY 60 H -0.02 0.21 0.12 -0.55 8.43 8.20 3i3iA1 GLY 60 HA2 -0.01 0.02 0.36 -0.51 4.01 3.87 3i3iA1 GLY 60 HA3 -0.01 0.17 0.68 -0.51 4.01 4.34 3i3iA1 CYS 61 H -0.04 0.22 -0.25 -0.55 8.50 7.89 3i3iA1 CYS 61 HA -0.02 0.17 0.70 -0.75 4.58 4.68 3i3iA1 CYS 61 HB2 -0.01 0.02 -0.02 -0.04 2.97 2.91 3i3iA1 CYS 61 HB3 -0.01 0.00 -0.18 -0.04 2.97 2.74 3i3iA1 ASP 67 H -0.02 0.17 0.11 -0.55 8.40 8.11 3i3iA1 ASP 67 HA -0.08 0.26 0.88 -0.75 4.63 4.94 3i3iA1 ASP 67 HB2 -0.03 0.09 -0.01 -0.04 2.71 2.72 3i3iA1 ASP 67 HB3 -0.02 -0.06 0.20 -0.04 2.70 2.79 3i3iA1 PRO 68 HA -0.18 0.14 0.25 -0.51 4.44 4.13 3i3iA1 PRO 68 HB2 -0.46 0.04 -0.06 -0.04 2.28 1.76 3i3iA1 PRO 68 HB3 -1.22 0.07 0.08 -0.04 2.02 0.90 3i3iA1 PRO 68 HG2 -0.39 0.07 0.08 -0.04 2.03 1.75 3i3iA1 PRO 68 HG3 -0.66 0.12 0.09 -0.04 2.03 1.54 3i3iA1 PRO 68 HD2 -0.14 0.06 0.22 -0.04 3.68 3.78 3i3iA1 PRO 68 HD3 -0.19 0.31 0.29 -0.04 3.65 4.01 3i3iA1 LYS 69 H -0.06 0.03 -0.27 -0.55 8.42 7.57 3i3iA1 LYS 69 HA -0.01 0.17 0.71 -0.75 4.32 4.43 3i3iA1 LYS 69 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.84 3i3iA1 LYS 69 HB3 -0.03 0.01 0.03 -0.04 1.79 1.75 3i3iA1 LYS 69 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 3i3iA1 LYS 69 HG3 0.01 0.03 -0.00 -0.04 1.46 1.46 3i3iA1 LYS 69 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.65 3i3iA1 LYS 69 HD3 0.06 0.03 -0.30 -0.04 1.68 1.43 3i3iA1 LYS 69 HE2 0.17 0.06 -0.07 -0.04 2.99 3.11 3i3iA1 LYS 69 HE3 0.13 -0.00 -0.06 -0.04 2.99 3.01 3i3iA1 LYS 70 H -0.02 0.02 -0.04 -0.55 8.42 7.83 3i3iA1 LYS 70 HA -0.01 0.17 0.81 -0.75 4.32 4.53 3i3iA1 LYS 70 HB2 -0.00 -0.03 0.07 -0.04 1.87 1.87 3i3iA1 LYS 70 HB3 0.02 0.01 -0.07 -0.04 1.79 1.71 3i3iA1 LYS 70 HG2 0.02 0.03 0.01 -0.04 1.46 1.47 3i3iA1 LYS 70 HG3 -0.01 -0.05 -0.09 -0.04 1.46 1.27 3i3iA1 LYS 70 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.62 3i3iA1 LYS 70 HD3 0.00 0.01 -0.01 -0.04 1.68 1.65 3i3iA1 LYS 70 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 3i3iA1 LYS 70 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 3i3iA1 ASP 71 H 0.01 0.43 0.10 -0.55 8.40 8.39 3i3iA1 ASP 71 HA 0.04 0.02 0.62 -0.75 4.63 4.56 3i3iA1 ASP 71 HB2 0.04 0.10 0.12 -0.04 2.71 2.93 3i3iA1 ASP 71 HB3 0.06 0.09 -0.01 -0.04 2.70 2.80 3i3iA1 ARG 72 H 0.05 0.06 0.23 -0.55 8.46 8.25 3i3iA1 ARG 72 HA -0.05 0.16 0.51 -0.75 4.34 4.20 3i3iA1 ARG 72 HB2 0.02 -0.04 0.04 -0.04 1.90 1.88 3i3iA1 ARG 72 HB3 -0.02 0.01 0.11 -0.04 1.80 1.86 3i3iA1 ARG 72 HG2 0.05 0.01 0.17 -0.04 1.67 1.86 3i3iA1 ARG 72 HG3 0.02 -0.01 0.06 -0.04 1.67 1.69 3i3iA1 ARG 72 HD2 0.13 0.06 -0.15 -0.04 3.22 3.22 3i3iA1 ARG 72 HD3 0.20 0.00 0.02 -0.04 3.22 3.40 3i3iA1 TYR 73 H -0.29 0.28 0.24 -0.55 8.29 7.97 3i3iA1 TYR 73 HA 0.05 0.10 0.45 -0.75 4.56 4.41 3i3iA1 TYR 73 HB2 0.07 -0.07 0.09 -0.04 3.06 3.11 3i3iA1 TYR 73 HB3 0.05 0.08 -0.03 -0.04 2.98 3.03 3i3iA1 TYR 73 HD2 0.11 0.05 -0.38 -0.04 7.15 6.88 3i3iA1 TYR 73 HE2 0.04 0.04 -0.16 -0.04 6.85 6.73 3i3iA1 SER 74 H 0.26 0.11 0.12 -0.55 8.46 8.40 3i3iA1 SER 74 HA 0.13 0.24 1.00 -0.75 4.49 5.10 3i3iA1 SER 74 HB2 0.12 -0.11 0.07 -0.04 3.95 3.99 3i3iA1 SER 74 HB3 0.08 0.07 -0.07 -0.04 3.93 3.98 3i3iA1 TYR 75 H 0.06 0.39 0.29 -0.55 8.29 8.48 3i3iA1 TYR 75 HA 0.12 0.15 0.76 -0.75 4.56 4.84 3i3iA1 TYR 75 HB2 0.16 0.06 -0.10 -0.04 3.06 3.14 3i3iA1 TYR 75 HB3 0.31 -0.02 -0.30 -0.04 2.98 2.93 3i3iA1 TYR 75 HD2 0.16 0.05 -0.15 -0.04 7.15 7.17 3i3iA1 TYR 75 HE2 0.08 -0.02 -0.11 -0.04 6.85 6.76 3i3iA1 SER 76 H 0.29 0.61 0.32 -0.55 8.46 9.15 3i3iA1 SER 76 HA -0.11 0.16 0.77 -0.75 4.49 4.56 3i3iA1 SER 76 HB2 0.06 0.02 0.06 -0.04 3.95 4.05 3i3iA1 SER 76 HB3 0.03 0.00 -0.12 -0.04 3.93 3.80 3i3iA1 TRP 77 H 0.26 0.21 0.14 -0.55 7.97 8.03 3i3iA1 TRP 77 HA 0.11 0.32 0.75 -0.75 4.62 5.04 3i3iA1 TRP 77 HB2 0.08 0.01 -0.03 -0.04 3.23 3.25 3i3iA1 TRP 77 HB3 0.01 -0.02 0.19 -0.04 3.23 3.37 3i3iA1 TRP 77 HD1 0.02 -0.02 -0.04 -0.04 7.22 7.14 3i3iA1 TRP 77 HE1 0.02 0.03 -0.03 -0.04 10.20 10.18 3i3iA1 TRP 77 HE3 0.14 0.01 -0.34 -0.04 7.59 7.36 3i3iA1 TRP 77 HZ2 0.02 0.07 -0.03 -0.04 7.44 7.46 3i3iA1 TRP 77 HZ3 0.05 -0.02 -0.27 -0.04 7.13 6.84 3i3iA1 TRP 77 HH2 0.02 0.17 -0.24 -0.04 7.19 7.11 3i3iA1 LYS 78 H -0.13 0.73 0.22 -0.55 8.42 8.69 3i3iA1 LYS 78 HA -0.07 0.13 0.86 -0.75 4.32 4.48 3i3iA1 LYS 78 HB2 -0.04 0.06 0.01 -0.04 1.87 1.86 3i3iA1 LYS 78 HB3 -0.05 0.02 -0.07 -0.04 1.79 1.65 3i3iA1 LYS 78 HG2 0.02 0.04 -0.07 -0.04 1.46 1.40 3i3iA1 LYS 78 HG3 0.05 -0.07 -0.42 -0.04 1.46 0.98 3i3iA1 LYS 78 HD2 0.01 0.02 -0.08 -0.04 1.69 1.59 3i3iA1 LYS 78 HD3 0.00 0.00 -0.06 -0.04 1.68 1.59 3i3iA1 LYS 78 HE2 0.05 -0.00 -0.12 -0.04 2.99 2.88 3i3iA1 LYS 78 HE3 0.03 0.01 -0.07 -0.04 2.99 2.91 3i3iA1 ASP 79 H -0.16 0.15 0.10 -0.55 8.40 7.95 3i3iA1 ASP 79 HA -0.18 0.03 0.30 -0.75 4.63 4.03 3i3iA1 ASP 79 HB2 -0.10 -0.04 -0.04 -0.04 2.71 2.48 3i3iA1 ASP 79 HB3 -0.15 0.15 0.04 -0.04 2.70 2.70 3i3iA1 LYS 80 H -0.71 0.02 -0.27 -0.55 8.42 6.90 3i3iA1 LYS 80 HA -2.34 -0.03 0.16 -0.75 4.32 1.36 3i3iA1 LYS 80 HB2 -0.27 0.10 -0.05 -0.04 1.87 1.60 3i3iA1 LYS 80 HB3 -0.27 0.06 0.17 -0.04 1.79 1.72 3i3iA1 LYS 80 HG2 0.02 0.01 0.01 -0.04 1.46 1.45 3i3iA1 LYS 80 HG3 -0.17 -0.11 -0.09 -0.04 1.46 1.05 3i3iA1 LYS 80 HD2 0.11 0.07 0.01 -0.04 1.69 1.84 3i3iA1 LYS 80 HD3 0.13 -0.01 -0.01 -0.04 1.68 1.75 3i3iA1 LYS 80 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.83 3i3iA1 LYS 80 HE3 -0.04 0.04 -0.05 -0.04 2.99 2.90 3i3iA1 THR 81 H -0.89 0.12 -0.33 -0.55 8.28 6.63 3i3iA1 THR 81 HA -0.26 0.14 0.76 -0.75 4.39 4.27 3i3iA1 THR 81 HB -0.16 0.03 -0.02 -0.04 4.32 4.12 3i3iA1 THR 81 HG23 -0.05 0.03 -0.07 -0.04 1.22 1.09 3i3iA1 ILE 82 H 0.12 0.17 0.11 -0.55 8.25 8.09 3i3iA1 ILE 82 HA 0.47 0.13 0.66 -0.75 4.18 4.69 3i3iA1 ILE 82 HB 0.10 -0.00 0.16 -0.04 1.89 2.10 3i3iA1 ILE 82 HG12 0.38 0.00 -0.05 -0.04 1.49 1.78 3i3iA1 ILE 82 HG13 0.55 -0.03 -0.04 -0.04 1.21 1.65 3i3iA1 ILE 82 HG23 -0.08 -0.02 -0.19 -0.04 0.93 0.60 3i3iA1 ILE 82 HD13 0.05 0.03 0.01 -0.04 0.88 0.93 3i3iA1 VAL 83 H 0.32 0.62 0.33 -0.55 8.24 8.96 3i3iA1 VAL 83 HA 0.08 0.16 0.86 -0.75 4.13 4.47 3i3iA1 VAL 83 HB 0.13 -0.07 0.12 -0.04 2.12 2.26 3i3iA1 VAL 83 HG13 0.05 0.02 -0.15 -0.04 0.97 0.86 3i3iA1 VAL 83 HG23 0.03 0.03 -0.20 -0.04 0.95 0.77 3i3iA1 CYS 84 H 0.06 0.16 0.08 -0.55 8.50 8.26 3i3iA1 CYS 84 HA 0.18 0.02 0.48 -0.75 4.58 4.51 3i3iA1 CYS 84 HB2 0.01 -0.03 0.07 -0.04 2.97 2.99 3i3iA1 CYS 84 HB3 -0.01 0.14 -0.01 -0.04 2.97 3.05 3i3iA1 GLY 85 H 0.16 0.62 0.37 -0.55 8.43 9.03 3i3iA1 GLY 85 HA2 0.07 0.13 0.48 -0.51 4.01 4.17 3i3iA1 GLY 85 HA3 0.09 -0.06 0.23 -0.51 4.01 3.75 3i3iA1 GLU 86 H 0.04 0.08 0.12 -0.55 8.60 8.30 3i3iA1 GLU 86 HA 0.02 0.14 0.08 -0.75 4.29 3.78 3i3iA1 GLU 86 HB2 0.02 -0.03 0.10 -0.04 2.09 2.15 3i3iA1 GLU 86 HB3 0.02 0.04 -0.02 -0.04 1.99 1.99 3i3iA1 GLU 86 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.26 3i3iA1 GLU 86 HG3 0.01 0.02 -0.08 -0.04 2.34 2.24 3i3iA1 ASN 87 H 0.05 -0.03 -0.07 -0.55 8.53 7.93 3i3iA1 ASN 87 HA 0.05 -0.02 0.32 -0.75 4.76 4.36 3i3iA1 ASN 87 HB2 0.02 0.24 -0.39 -0.04 2.88 2.71 3i3iA1 ASN 87 HB3 0.05 -0.16 0.12 -0.04 2.79 2.76 3i3iA1 ASN 87 HD21 0.18 0.29 0.12 -0.04 7.03 7.57 3i3iA1 ASN 87 HD22 0.04 0.40 -0.19 -0.04 7.74 7.94 3i3iA1 ASN 88 H 0.02 0.01 0.28 -0.55 8.53 8.29 3i3iA1 ASN 88 HA 0.01 0.22 0.55 -0.75 4.76 4.78 3i3iA1 ASN 88 HB2 0.01 0.07 0.23 -0.04 2.88 3.14 3i3iA1 ASN 88 HB3 0.01 0.08 0.03 -0.04 2.79 2.87 3i3iA1 ASN 88 HD21 0.02 0.05 0.02 -0.04 7.03 7.07 3i3iA1 ASN 88 HD22 0.02 0.07 0.01 -0.04 7.74 7.79 3i3iA1 PRO 90 HA -0.01 0.11 0.46 -0.51 4.44 4.49 3i3iA1 PRO 90 HB2 -0.01 0.02 0.12 -0.04 2.28 2.37 3i3iA1 PRO 90 HB3 -0.01 0.07 0.10 -0.04 2.02 2.15 3i3iA1 PRO 90 HG2 -0.00 0.07 0.11 -0.04 2.03 2.17 3i3iA1 PRO 90 HG3 -0.00 0.07 0.09 -0.04 2.03 2.15 3i3iA1 PRO 90 HD2 -0.00 0.09 0.23 -0.04 3.68 3.96 3i3iA1 PRO 90 HD3 0.00 0.16 0.24 -0.04 3.65 4.01 3i3iA1 CYS 91 H -0.01 0.16 -0.07 -0.55 8.50 8.02 3i3iA1 CYS 91 HA -0.03 0.14 0.61 -0.75 4.58 4.54 3i3iA1 CYS 91 HB2 -0.02 0.18 0.14 -0.04 2.97 3.22 3i3iA1 CYS 91 HB3 -0.02 -0.05 -0.02 -0.04 2.97 2.84 3i3iA1 LEU 92 H -0.01 0.07 -0.15 -0.55 8.37 7.73 3i3iA1 LEU 92 HA -0.05 0.10 0.37 -0.75 4.35 4.02 3i3iA1 LEU 92 HB2 0.02 -0.19 0.15 -0.04 1.64 1.58 3i3iA1 LEU 92 HB3 0.07 0.04 0.04 -0.04 1.64 1.74 3i3iA1 LEU 92 HG 0.02 -0.07 0.00 -0.04 1.64 1.55 3i3iA1 LEU 92 HD13 0.07 0.01 0.05 -0.04 0.93 1.02 3i3iA1 LEU 92 HD23 0.11 0.04 -0.10 -0.04 0.89 0.89 3i3iA1 LYS 93 H -0.04 0.54 -0.17 -0.55 8.42 8.19 3i3iA1 LYS 93 HA -0.10 0.07 0.48 -0.75 4.32 4.01 3i3iA1 LYS 93 HB2 -0.02 0.20 0.04 -0.04 1.87 2.04 3i3iA1 LYS 93 HB3 -0.03 0.03 0.09 -0.04 1.79 1.85 3i3iA1 LYS 93 HG2 -0.02 -0.02 -0.07 -0.04 1.46 1.31 3i3iA1 LYS 93 HG3 -0.03 -0.05 -0.22 -0.04 1.46 1.12 3i3iA1 LYS 93 HD2 -0.04 -0.14 -0.01 -0.04 1.69 1.45 3i3iA1 LYS 93 HD3 -0.01 0.31 -0.09 -0.04 1.68 1.85 3i3iA1 LYS 93 HE2 0.01 0.10 -0.21 -0.04 2.99 2.85 3i3iA1 LYS 93 HE3 0.00 -0.03 -0.14 -0.04 2.99 2.78 3i3iA1 GLU 94 H -0.05 0.58 -0.07 -0.55 8.60 8.50 3i3iA1 GLU 94 HA -0.04 0.01 0.42 -0.75 4.29 3.93 3i3iA1 GLU 94 HB2 -0.04 0.08 0.16 -0.04 2.09 2.25 3i3iA1 GLU 94 HB3 -0.02 -0.01 -0.07 -0.04 1.99 1.85 3i3iA1 GLU 94 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.28 3i3iA1 GLU 94 HG3 -0.03 0.16 0.15 -0.04 2.34 2.58 3i3iA1 LEU 95 H -0.10 0.59 -0.18 -0.55 8.37 8.14 3i3iA1 LEU 95 HA -0.04 0.03 0.37 -0.75 4.35 3.95 3i3iA1 LEU 95 HB2 -0.11 -0.00 0.01 -0.04 1.64 1.49 3i3iA1 LEU 95 HB3 -0.18 0.08 0.12 -0.04 1.64 1.62 3i3iA1 LEU 95 HG 0.04 0.00 -0.31 -0.04 1.64 1.33 3i3iA1 LEU 95 HD13 -0.20 -0.01 0.01 -0.04 0.93 0.69 3i3iA1 LEU 95 HD23 0.10 0.01 -0.16 -0.04 0.89 0.80 3i3iA1 CYS 96 H -0.44 0.70 -0.11 -0.55 8.50 8.09 3i3iA1 CYS 96 HA -0.68 -0.01 0.37 -0.75 4.58 3.50 3i3iA1 CYS 96 HB2 -1.10 0.02 0.09 -0.04 2.97 1.93 3i3iA1 CYS 96 HB3 -0.31 0.15 0.16 -0.04 2.97 2.93 3i3iA1 GLU 97 H -0.12 0.60 -0.25 -0.55 8.60 8.28 3i3iA1 GLU 97 HA -0.04 -0.02 0.45 -0.75 4.29 3.93 3i3iA1 GLU 97 HB2 -0.03 0.11 0.12 -0.04 2.09 2.25 3i3iA1 GLU 97 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.92 3i3iA1 GLU 97 HG2 -0.06 0.15 0.04 -0.04 2.34 2.43 3i3iA1 GLU 97 HG3 -0.03 -0.03 -0.03 -0.04 2.34 2.22 3i3iA1 CYS 98 H 0.01 0.60 -0.13 -0.55 8.50 8.43 3i3iA1 CYS 98 HA 0.06 0.00 0.37 -0.75 4.58 4.26 3i3iA1 CYS 98 HB2 0.26 0.11 0.14 -0.04 2.97 3.44 3i3iA1 CYS 98 HB3 0.09 -0.04 -0.00 -0.04 2.97 2.97 3i3iA1 ASP 99 H 0.12 0.62 -0.14 -0.55 8.40 8.45 3i3iA1 ASP 99 HA 0.15 0.01 0.39 -0.75 4.63 4.43 3i3iA1 ASP 99 HB2 0.13 0.11 0.07 -0.04 2.71 2.97 3i3iA1 ASP 99 HB3 0.11 -0.09 -0.07 -0.04 2.70 2.61 3i3iA1 LYS 100 H -0.02 0.68 -0.10 -0.55 8.42 8.42 3i3iA1 LYS 100 HA -0.05 -0.02 0.50 -0.75 4.32 3.99 3i3iA1 LYS 100 HB2 -0.05 -0.04 0.05 -0.04 1.87 1.78 3i3iA1 LYS 100 HB3 -0.03 0.09 0.17 -0.04 1.79 1.98 3i3iA1 LYS 100 HG2 -0.01 0.01 -0.28 -0.04 1.46 1.14 3i3iA1 LYS 100 HG3 0.01 -0.09 0.01 -0.04 1.46 1.35 3i3iA1 LYS 100 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 3i3iA1 LYS 100 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.61 3i3iA1 LYS 100 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 3i3iA1 LYS 100 HE3 0.02 -0.09 0.08 -0.04 2.99 2.96 3i3iA1 ALA 101 H -0.00 0.60 -0.23 -0.55 8.40 8.23 3i3iA1 ALA 101 HA -0.02 -0.03 0.35 -0.75 4.34 3.89 3i3iA1 ALA 101 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 3i3iA1 VAL 102 H -0.06 0.50 -0.19 -0.55 8.24 7.94 3i3iA1 VAL 102 HA -0.12 0.01 0.49 -0.75 4.13 3.76 3i3iA1 VAL 102 HB -0.31 0.06 0.10 -0.04 2.12 1.93 3i3iA1 VAL 102 HG13 -0.62 0.03 -0.00 -0.04 0.97 0.34 3i3iA1 VAL 102 HG23 -0.30 -0.02 -0.13 -0.04 0.95 0.46 3i3iA1 ALA 103 H -0.12 0.55 -0.20 -0.55 8.40 8.09 3i3iA1 ALA 103 HA -0.18 -0.01 0.38 -0.75 4.34 3.77 3i3iA1 ALA 103 HB3 -0.07 0.04 -0.08 -0.04 1.41 1.27 3i3iA1 ILE 104 H -0.04 0.56 -0.10 -0.55 8.25 8.12 3i3iA1 ILE 104 HA -0.00 0.04 0.51 -0.75 4.18 3.97 3i3iA1 ILE 104 HB -0.02 0.12 0.18 -0.04 1.89 2.12 3i3iA1 ILE 104 HG12 0.03 -0.02 0.07 -0.04 1.49 1.52 3i3iA1 ILE 104 HG13 0.01 0.07 0.09 -0.04 1.21 1.35 3i3iA1 ILE 104 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.77 3i3iA1 ILE 104 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.81 3i3iA1 CYS 105 H -0.06 0.66 -0.13 -0.55 8.50 8.42 3i3iA1 CYS 105 HA -0.03 -0.02 0.32 -0.75 4.58 4.09 3i3iA1 CYS 105 HB2 -0.04 0.09 0.14 -0.04 2.97 3.12 3i3iA1 CYS 105 HB3 -0.09 0.08 0.18 -0.04 2.97 3.11 3i3iA1 LEU 106 H -0.15 0.70 -0.15 -0.55 8.37 8.21 3i3iA1 LEU 106 HA -0.12 -0.07 0.36 -0.75 4.35 3.77 3i3iA1 LEU 106 HB2 -0.31 0.12 0.10 -0.04 1.64 1.50 3i3iA1 LEU 106 HB3 -0.51 -0.08 -0.04 -0.04 1.64 0.97 3i3iA1 LEU 106 HG -0.32 0.28 0.06 -0.04 1.64 1.62 3i3iA1 LEU 106 HD13 -0.88 -0.03 -0.09 -0.04 0.93 -0.10 3i3iA1 LEU 106 HD23 -0.36 -0.03 -0.02 -0.04 0.89 0.44 3i3iA1 ARG 107 H -0.07 0.53 -0.22 -0.55 8.46 8.15 3i3iA1 ARG 107 HA 0.00 0.01 0.52 -0.75 4.34 4.12 3i3iA1 ARG 107 HB2 0.01 -0.01 -0.16 -0.04 1.90 1.70 3i3iA1 ARG 107 HB3 0.00 0.07 0.15 -0.04 1.80 1.99 3i3iA1 ARG 107 HG2 0.01 -0.02 -0.46 -0.04 1.67 1.16 3i3iA1 ARG 107 HG3 0.02 -0.05 0.02 -0.04 1.67 1.62 3i3iA1 ARG 107 HD2 0.03 -0.08 -0.00 -0.04 3.22 3.13 3i3iA1 ARG 107 HD3 0.05 0.30 0.07 -0.04 3.22 3.60 3i3iA1 GLU 108 H -0.02 0.61 -0.13 -0.55 8.60 8.52 3i3iA1 GLU 108 HA 0.01 0.02 0.34 -0.75 4.29 3.91 3i3iA1 GLU 108 HB2 -0.01 0.06 0.10 -0.04 2.09 2.21 3i3iA1 GLU 108 HB3 -0.00 -0.08 0.09 -0.04 1.99 1.95 3i3iA1 GLU 108 HG2 0.00 -0.05 0.03 -0.04 2.34 2.29 3i3iA1 GLU 108 HG3 -0.01 0.29 0.06 -0.04 2.34 2.63 3i3iA1 ASN 109 H 0.00 0.44 -0.53 -0.55 8.53 7.90 3i3iA1 ASN 109 HA 0.03 0.11 0.80 -0.75 4.76 4.95 3i3iA1 ASN 109 HB2 0.01 0.19 -0.02 -0.04 2.88 3.02 3i3iA1 ASN 109 HB3 0.03 -0.25 0.02 -0.04 2.79 2.55 3i3iA1 ASN 109 HD21 -0.01 -0.04 -0.09 -0.04 7.03 6.84 3i3iA1 ASN 109 HD22 -0.02 0.34 -0.04 -0.04 7.74 7.97 3i3iA1 LEU 110 H 0.04 0.57 -0.21 -0.55 8.37 8.22 3i3iA1 LEU 110 HA 0.11 0.01 0.47 -0.75 4.35 4.19 3i3iA1 LEU 110 HB2 0.03 0.09 0.13 -0.04 1.64 1.84 3i3iA1 LEU 110 HB3 0.01 -0.05 0.04 -0.04 1.64 1.60 3i3iA1 LEU 110 HG 0.04 0.21 0.19 -0.04 1.64 2.03 3i3iA1 LEU 110 HD13 0.01 0.02 0.13 -0.04 0.93 1.04 3i3iA1 LEU 110 HD23 -0.04 -0.05 0.04 -0.04 0.89 0.80 3i3iA1 GLY 111 H 0.05 0.18 -0.35 -0.55 8.43 7.75 3i3iA1 GLY 111 HA2 0.05 0.06 0.37 -0.51 4.01 3.98 3i3iA1 GLY 111 HA3 0.04 0.03 0.24 -0.51 4.01 3.81 3i3iA1 THR 112 H 0.08 0.32 -0.34 -0.55 8.28 7.80 3i3iA1 THR 112 HA 0.08 0.34 1.13 -0.75 4.39 5.18 3i3iA1 THR 112 HB 0.08 -0.06 0.19 -0.04 4.32 4.48 3i3iA1 THR 112 HG23 0.04 0.00 -0.07 -0.04 1.22 1.15 3i3iA1 TYR 113 H 0.21 0.38 -0.17 -0.55 8.29 8.17 3i3iA1 TYR 113 HA 0.14 -0.13 0.49 -0.75 4.56 4.30 3i3iA1 TYR 113 HB2 0.02 0.03 0.19 -0.04 3.06 3.26 3i3iA1 TYR 113 HB3 0.03 0.11 0.15 -0.04 2.98 3.23 3i3iA1 TYR 113 HD2 -0.05 -0.03 -0.18 -0.04 7.15 6.84 3i3iA1 TYR 113 HE2 -0.41 0.02 -0.10 -0.04 6.85 6.32 3i3iA1 ASN 114 H -0.05 0.09 0.13 -0.55 8.53 8.16 3i3iA1 ASN 114 HA 0.02 0.20 0.97 -0.75 4.76 5.20 3i3iA1 ASN 114 HB2 0.03 0.21 -0.05 -0.04 2.88 3.03 3i3iA1 ASN 114 HB3 -0.05 -0.08 0.18 -0.04 2.79 2.80 3i3iA1 ASN 114 HD21 -0.22 0.01 0.01 -0.04 7.03 6.79 3i3iA1 ASN 114 HD22 -0.16 0.06 0.01 -0.04 7.74 7.61 3i3iA1 LYS 115 H 0.06 0.28 0.10 -0.55 8.42 8.31 3i3iA1 LYS 115 HA 0.03 0.11 0.39 -0.75 4.32 4.10 3i3iA1 LYS 115 HB2 0.04 0.00 0.10 -0.04 1.87 1.96 3i3iA1 LYS 115 HB3 0.05 0.03 0.05 -0.04 1.79 1.88 3i3iA1 LYS 115 HG2 0.22 0.04 0.05 -0.04 1.46 1.73 3i3iA1 LYS 115 HG3 0.23 0.01 0.05 -0.04 1.46 1.72 3i3iA1 LYS 115 HD2 0.06 -0.00 0.02 -0.04 1.69 1.73 3i3iA1 LYS 115 HD3 0.07 0.00 0.01 -0.04 1.68 1.72 3i3iA1 LYS 115 HE2 0.09 0.02 -0.00 -0.04 2.99 3.05 3i3iA1 LYS 115 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 3i3iA1 LYS 116 H -0.18 0.07 -0.43 -0.55 8.42 7.32 3i3iA1 LYS 116 HA -0.11 0.10 0.30 -0.75 4.32 3.85 3i3iA1 LYS 116 HB2 -0.17 0.04 0.11 -0.04 1.87 1.80 3i3iA1 LYS 116 HB3 -0.18 -0.02 0.07 -0.04 1.79 1.62 3i3iA1 LYS 116 HG2 -0.68 -0.06 -0.06 -0.04 1.46 0.62 3i3iA1 LYS 116 HG3 -0.75 0.03 -0.31 -0.04 1.46 0.39 3i3iA1 LYS 116 HD2 -0.22 0.01 -0.01 -0.04 1.69 1.43 3i3iA1 LYS 116 HD3 -0.23 -0.01 0.00 -0.04 1.68 1.40 3i3iA1 LYS 116 HE2 -0.73 -0.01 -0.02 -0.04 2.99 2.18 3i3iA1 LYS 116 HE3 -0.42 0.01 -0.03 -0.04 2.99 2.51 3i3iA1 TYR 117 H -0.36 0.68 -0.32 -0.55 8.29 7.74 3i3iA1 TYR 117 HA -0.19 0.18 0.75 -0.75 4.56 4.54 3i3iA1 TYR 117 HB2 -1.34 0.13 0.12 -0.04 3.06 1.93 3i3iA1 TYR 117 HB3 -0.99 -0.19 0.20 -0.04 2.98 1.96 3i3iA1 TYR 117 HD2 -0.17 0.01 0.05 -0.04 7.15 7.00 3i3iA1 TYR 117 HE2 -0.05 0.04 -0.01 -0.04 6.85 6.79 3i3iA1 ARG 118 H -0.21 0.53 -0.24 -0.55 8.46 7.99 3i3iA1 ARG 118 HA -0.19 -0.01 0.19 -0.75 4.34 3.57 3i3iA1 ARG 118 HB2 -0.13 0.27 0.25 -0.04 1.90 2.25 3i3iA1 ARG 118 HB3 -0.54 -0.03 0.02 -0.04 1.80 1.21 3i3iA1 ARG 118 HG2 -0.40 0.07 -0.00 -0.04 1.67 1.30 3i3iA1 ARG 118 HG3 0.04 -0.01 0.08 -0.04 1.67 1.74 3i3iA1 ARG 118 HD2 0.01 -0.03 0.05 -0.04 3.22 3.20 3i3iA1 ARG 118 HD3 -0.03 0.02 0.00 -0.04 3.22 3.18 3i3iA1 TYR 119 H -0.07 0.08 -0.25 -0.55 8.29 7.49 3i3iA1 TYR 119 HA 0.03 0.35 0.86 -0.75 4.56 5.05 3i3iA1 TYR 119 HB2 0.00 -0.07 0.09 -0.04 3.06 3.04 3i3iA1 TYR 119 HB3 0.00 -0.00 0.14 -0.04 2.98 3.08 3i3iA1 TYR 119 HD2 0.02 0.02 -0.01 -0.04 7.15 7.13 3i3iA1 TYR 119 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.76 3i3iA1 HIS 120 H 0.04 0.47 -0.20 -0.55 8.41 8.17 3i3iA1 HIS 120 HA 0.03 -0.04 0.32 -0.75 4.63 4.19 3i3iA1 HIS 120 HB2 -0.03 -0.05 0.24 -0.04 3.26 3.39 3i3iA1 HIS 120 HB3 -0.06 0.20 0.02 -0.04 3.20 3.32 3i3iA1 HIS 120 HD2 0.21 0.00 0.04 -0.04 6.97 7.18 3i3iA1 HIS 120 HE1 0.05 0.03 -0.21 -0.04 7.75 7.58 3i3iA1 LEU 121 H -0.62 0.05 0.12 -0.55 8.37 7.38 3i3iA1 LEU 121 HA -0.19 0.14 0.62 -0.75 4.35 4.17 3i3iA1 LEU 121 HB2 -0.19 -0.03 0.20 -0.04 1.64 1.58 3i3iA1 LEU 121 HB3 -0.94 -0.07 0.05 -0.04 1.64 0.65 3i3iA1 LEU 121 HG -0.07 0.08 0.04 -0.04 1.64 1.64 3i3iA1 LEU 121 HD13 0.31 -0.01 0.03 -0.04 0.93 1.22 3i3iA1 LEU 121 HD23 -0.17 0.01 0.03 -0.04 0.89 0.72 3i3iA1 LYS 122 H -0.10 0.25 0.15 -0.55 8.42 8.17 3i3iA1 LYS 122 HA 0.07 0.05 0.12 -0.75 4.32 3.80 3i3iA1 LYS 122 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.84 3i3iA1 LYS 122 HB3 -0.02 -0.00 -0.11 -0.04 1.79 1.62 3i3iA1 LYS 122 HG2 0.05 -0.07 -0.06 -0.04 1.46 1.34 3i3iA1 LYS 122 HG3 0.05 0.12 -0.12 -0.04 1.46 1.47 3i3iA1 LYS 122 HD2 0.04 0.07 -0.28 -0.04 1.69 1.48 3i3iA1 LYS 122 HD3 0.02 -0.10 -0.11 -0.04 1.68 1.45 3i3iA1 LYS 122 HE2 0.02 0.27 -0.03 -0.04 2.99 3.20 3i3iA1 LYS 122 HE3 0.01 -0.18 -0.10 -0.04 2.99 2.68 3i3iA1 PRO 123 HA -0.11 0.10 0.40 -0.51 4.44 4.32 3i3iA1 PRO 123 HB2 -0.84 -0.00 -0.02 -0.04 2.28 1.38 3i3iA1 PRO 123 HB3 -0.18 0.02 0.06 -0.04 2.02 1.87 3i3iA1 PRO 123 HG2 -0.25 0.02 0.02 -0.04 2.03 1.78 3i3iA1 PRO 123 HG3 -0.15 0.06 0.01 -0.04 2.03 1.91 3i3iA1 PRO 123 HD2 -0.45 -0.02 -0.11 -0.04 3.68 3.06 3i3iA1 PRO 123 HD3 -0.17 0.08 0.10 -0.04 3.65 3.62 3i3iA1 PHE 125 H -0.52 0.36 -0.45 -0.55 8.34 7.17 3i3iA1 PHE 125 HA 0.02 0.14 0.60 -0.75 4.62 4.62 3i3iA1 PHE 125 HB2 -0.04 0.08 0.02 -0.04 3.15 3.18 3i3iA1 PHE 125 HB3 0.01 -0.06 0.10 -0.04 3.06 3.06 3i3iA1 PHE 125 HD2 -0.06 0.06 -0.13 -0.04 7.28 7.10 3i3iA1 PHE 125 HE2 -0.03 -0.01 -0.04 -0.04 7.38 7.26 3i3iA1 PHE 125 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.22 3i3iA1 CYS 126 H 0.08 0.43 -0.31 -0.55 8.50 8.15 3i3iA1 CYS 126 HA 0.14 -0.07 0.37 -0.75 4.58 4.26 3i3iA1 CYS 126 HB2 0.06 0.18 0.05 -0.04 2.97 3.21 3i3iA1 CYS 126 HB3 0.06 -0.06 -0.03 -0.04 2.97 2.90 3i3iA1 LYS 127 H 0.06 0.05 0.18 -0.55 8.42 8.15 3i3iA1 LYS 127 HA 0.05 0.08 0.50 -0.75 4.32 4.20 3i3iA1 LYS 127 HB2 0.03 -0.10 0.15 -0.04 1.87 1.91 3i3iA1 LYS 127 HB3 0.03 0.07 0.03 -0.04 1.79 1.88 3i3iA1 LYS 127 HG2 0.04 0.05 0.05 -0.04 1.46 1.56 3i3iA1 LYS 127 HG3 0.03 -0.00 0.07 -0.04 1.46 1.52 3i3iA1 LYS 127 HD2 0.02 -0.01 0.02 -0.04 1.69 1.67 3i3iA1 LYS 127 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 3i3iA1 LYS 127 HE2 0.02 0.08 0.01 -0.04 2.99 3.06 3i3iA1 LYS 127 HE3 0.02 -0.01 0.04 -0.04 2.99 3.00 3i3iA1 LYS 129 H 0.04 0.07 0.15 -0.55 8.42 8.12 3i3iA1 LYS 129 HA 0.04 0.12 0.36 -0.75 4.32 4.08 3i3iA1 LYS 129 HB2 0.03 0.01 0.14 -0.04 1.87 2.01 3i3iA1 LYS 129 HB3 0.03 -0.05 0.08 -0.04 1.79 1.81 3i3iA1 LYS 129 HG2 0.02 0.02 0.07 -0.04 1.46 1.53 3i3iA1 LYS 129 HG3 0.02 -0.02 0.04 -0.04 1.46 1.45 3i3iA1 LYS 129 HD2 0.02 0.12 -0.19 -0.04 1.69 1.60 3i3iA1 LYS 129 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.60 3i3iA1 LYS 129 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 3i3iA1 LYS 129 HE3 0.02 -0.03 0.00 -0.04 2.99 2.95 3i3iA1 ALA 130 H 0.05 0.19 0.07 -0.55 8.40 8.16 3i3iA1 ALA 130 HA 0.14 0.00 0.47 -0.75 4.34 4.20 3i3iA1 ALA 130 HB3 0.08 0.00 -0.16 -0.04 1.41 1.29 3i3iA1 ASP 131 H 0.15 0.04 0.07 -0.55 8.40 8.12 3i3iA1 ASP 131 HA 0.05 0.07 0.48 -0.75 4.63 4.48 3i3iA1 ASP 131 HB2 0.14 -0.04 -0.01 -0.04 2.71 2.76 3i3iA1 ASP 131 HB3 0.06 0.09 0.07 -0.04 2.70 2.88 3i3iA1 PRO 132 HA -0.00 0.05 0.37 -0.51 4.44 4.34 3i3iA1 PRO 132 HB2 0.01 0.13 -0.06 -0.04 2.28 2.32 3i3iA1 PRO 132 HB3 0.00 0.00 0.08 -0.04 2.02 2.07 3i3iA1 PRO 132 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 3i3iA1 PRO 132 HG3 0.01 0.02 0.06 -0.04 2.03 2.09 3i3iA1 PRO 132 HD2 0.03 0.06 0.18 -0.04 3.68 3.91 3i3iA1 PRO 132 HD3 0.03 0.14 0.18 -0.04 3.65 3.95 3i3iA1 CYS 133 H -0.03 0.07 0.05 -0.55 8.50 8.04 3i3iA1 CYS 133 HA 0.03 0.14 0.22 -0.75 4.58 4.21 3i3iA1 CYS 133 HB2 -0.03 -0.00 0.09 -0.04 2.97 2.99 3i3iA1 CYS 133 HB3 -0.02 0.02 0.06 -0.04 2.97 2.99