============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 2 1.000 132.534 25.854 -64.207 -99.200 -91.000 PHE 3 1.000 130.144 33.563 -62.955 -99.200 -91.000 HIS 14 0.900 130.035 22.875 -26.831 -99.200 -91.000 PHE 17 1.000 133.962 20.523 -31.101 -99.200 -91.000 PHE 18 1.000 135.302 28.459 -27.631 -99.200 -91.000 TYR 25 0.840 135.022 20.569 -35.805 -99.200 -91.000 PHE 42 1.000 125.888 34.114 -52.695 -99.200 -91.000 TYR 44 0.840 124.776 23.015 -58.874 -99.200 -91.000 TYR 51 0.840 142.473 23.430 -45.261 -99.200 -91.000 PHE 70 1.000 135.801 31.591 -33.895 -99.200 -91.000 TYR 74 0.840 133.581 30.618 -48.207 -99.200 -91.000 PHE 79 1.000 127.465 25.500 -63.664 -99.200 -91.000 PHE 82 1.000 124.338 34.156 -64.991 -99.200 -91.000 HIS 97 0.900 106.919 13.060 -72.401 -99.200 -91.000 PHE 99 1.000 118.538 15.797 -76.324 -99.200 -91.000 PHE 109 1.000 113.800 17.164 -70.448 -99.200 -91.000 HIS 113 0.900 106.754 18.563 -79.141 -99.200 -91.000 PHE 121 1.000 111.510 8.592 -78.093 -99.200 -91.000 TYR 130 0.840 114.653 12.354 -78.657 -99.200 -91.000 HIS 158 0.900 117.424 19.572 -62.315 -99.200 -91.000 TYR 167 0.840 126.746 28.810 -86.702 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i4nG1 MET 1 HA -0.14 -0.04 0.14 -0.75 4.52 3.72 3i4nG1 MET 1 HB2 0.02 0.03 0.06 -0.04 2.15 2.21 3i4nG1 MET 1 HB3 0.13 -0.17 0.16 -0.04 2.03 2.12 3i4nG1 MET 1 HG2 0.15 0.02 -0.08 -0.04 2.63 2.68 3i4nG1 MET 1 HG3 -0.01 -0.00 -0.05 -0.04 2.56 2.47 3i4nG1 MET 1 HE3 0.57 -0.11 -0.28 -0.04 2.10 2.24 3i4nG1 PHE 2 H 0.32 0.00 0.08 -0.55 8.34 8.18 3i4nG1 PHE 2 HA -0.02 -0.03 0.51 -0.75 4.62 4.33 3i4nG1 PHE 2 HB2 -0.14 -0.03 0.05 -0.04 3.15 2.99 3i4nG1 PHE 2 HB3 -0.03 0.06 0.05 -0.04 3.06 3.09 3i4nG1 PHE 2 HD2 -0.09 -0.00 0.03 -0.04 7.28 7.18 3i4nG1 PHE 2 HE2 -0.23 -0.01 -0.03 -0.04 7.38 7.07 3i4nG1 PHE 2 HZ -0.30 -0.04 -0.00 -0.04 7.32 6.94 3i4nG1 PHE 3 H 0.34 0.78 0.44 -0.55 8.34 9.35 3i4nG1 PHE 3 HA 0.12 0.26 1.03 -0.75 4.62 5.28 3i4nG1 PHE 3 HB2 0.11 -0.08 -0.02 -0.04 3.15 3.12 3i4nG1 PHE 3 HB3 0.09 -0.11 0.13 -0.04 3.06 3.12 3i4nG1 PHE 3 HD2 0.10 -0.09 -0.08 -0.04 7.28 7.18 3i4nG1 PHE 3 HE2 0.16 -0.10 -0.05 -0.04 7.38 7.35 3i4nG1 PHE 3 HZ 0.16 -0.05 -0.05 -0.04 7.32 7.34 3i4nG1 ILE 4 H 0.25 0.21 0.05 -0.55 8.25 8.22 3i4nG1 ILE 4 HA 0.10 0.44 0.93 -0.75 4.18 4.90 3i4nG1 ILE 4 HB 0.08 -0.03 0.18 -0.04 1.89 2.08 3i4nG1 ILE 4 HG12 0.09 0.05 -0.11 -0.04 1.49 1.49 3i4nG1 ILE 4 HG13 0.11 -0.07 -0.56 -0.04 1.21 0.65 3i4nG1 ILE 4 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.76 3i4nG1 ILE 4 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.80 3i4nG1 LYS 5 H 0.06 0.18 0.13 -0.55 8.42 8.23 3i4nG1 LYS 5 HA 0.04 0.15 0.73 -0.75 4.32 4.49 3i4nG1 LYS 5 HB2 0.07 -0.00 0.03 -0.04 1.87 1.93 3i4nG1 LYS 5 HB3 0.04 -0.02 -0.06 -0.04 1.79 1.71 3i4nG1 LYS 5 HG2 0.20 0.01 -0.06 -0.04 1.46 1.57 3i4nG1 LYS 5 HG3 0.06 0.02 0.02 -0.04 1.46 1.52 3i4nG1 LYS 5 HD2 0.04 -0.01 0.08 -0.04 1.69 1.76 3i4nG1 LYS 5 HD3 0.01 0.00 0.00 -0.04 1.68 1.66 3i4nG1 LYS 5 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 3i4nG1 LYS 5 HE3 0.08 0.02 0.03 -0.04 2.99 3.07 3i4nG1 ASP 6 H 0.01 0.17 0.17 -0.55 8.40 8.21 3i4nG1 ASP 6 HA -0.07 0.18 0.97 -0.75 4.63 4.95 3i4nG1 ASP 6 HB2 0.02 -0.06 0.22 -0.04 2.71 2.85 3i4nG1 ASP 6 HB3 0.01 0.09 0.08 -0.04 2.70 2.84 3i4nG1 LEU 7 H -0.21 0.25 0.04 -0.55 8.37 7.89 3i4nG1 LEU 7 HA -0.01 0.19 0.92 -0.75 4.35 4.70 3i4nG1 LEU 7 HB2 -0.01 -0.01 -0.15 -0.04 1.64 1.43 3i4nG1 LEU 7 HB3 -0.09 0.01 0.08 -0.04 1.64 1.60 3i4nG1 LEU 7 HG -0.28 -0.02 -0.40 -0.04 1.64 0.90 3i4nG1 LEU 7 HD13 -0.35 -0.00 -0.17 -0.04 0.93 0.36 3i4nG1 LEU 7 HD23 -0.24 0.04 -0.26 -0.04 0.89 0.39 3i4nG1 SER 8 H 0.08 0.22 0.20 -0.55 8.46 8.42 3i4nG1 SER 8 HA 0.10 0.35 0.92 -0.75 4.49 5.11 3i4nG1 SER 8 HB2 0.02 -0.03 -0.03 -0.04 3.95 3.87 3i4nG1 SER 8 HB3 0.05 0.03 -0.11 -0.04 3.93 3.86 3i4nG1 LEU 9 H -0.07 0.42 0.22 -0.55 8.37 8.38 3i4nG1 LEU 9 HA -0.06 0.05 0.61 -0.75 4.35 4.19 3i4nG1 LEU 9 HB2 -0.21 0.13 -0.13 -0.04 1.64 1.39 3i4nG1 LEU 9 HB3 -0.34 -0.03 -0.08 -0.04 1.64 1.15 3i4nG1 LEU 9 HG -0.13 -0.08 -0.36 -0.04 1.64 1.03 3i4nG1 LEU 9 HD13 -0.06 -0.05 -0.02 -0.04 0.93 0.76 3i4nG1 LEU 9 HD23 -0.17 0.01 -0.11 -0.04 0.89 0.57 3i4nG1 ASN 10 H -0.03 0.17 0.10 -0.55 8.53 8.23 3i4nG1 ASN 10 HA 0.00 0.42 1.03 -0.75 4.76 5.46 3i4nG1 ASN 10 HB2 -0.01 -0.02 0.17 -0.04 2.88 2.97 3i4nG1 ASN 10 HB3 -0.01 -0.01 -0.04 -0.04 2.79 2.69 3i4nG1 ASN 10 HD21 -0.00 0.01 -0.09 -0.04 7.03 6.92 3i4nG1 ASN 10 HD22 -0.00 -0.00 -0.02 -0.04 7.74 7.67 3i4nG1 ILE 11 H 0.03 0.53 0.30 -0.55 8.25 8.57 3i4nG1 ILE 11 HA 0.02 0.16 0.91 -0.75 4.18 4.50 3i4nG1 ILE 11 HB 0.07 -0.05 0.06 -0.04 1.89 1.93 3i4nG1 ILE 11 HG12 -0.06 0.04 -0.22 -0.04 1.49 1.21 3i4nG1 ILE 11 HG13 -0.05 0.06 -0.10 -0.04 1.21 1.08 3i4nG1 ILE 11 HG23 0.03 0.03 -0.10 -0.04 0.93 0.84 3i4nG1 ILE 11 HD13 -0.11 -0.01 -0.07 -0.04 0.88 0.65 3i4nG1 THR 12 H 0.04 0.20 0.14 -0.55 8.28 8.12 3i4nG1 THR 12 HA 0.03 0.17 0.79 -0.75 4.39 4.63 3i4nG1 THR 12 HB 0.02 -0.02 0.07 -0.04 4.32 4.35 3i4nG1 THR 12 HG23 -0.01 0.01 -0.24 -0.04 1.22 0.93 3i4nG1 LEU 13 H 0.12 0.68 0.29 -0.55 8.37 8.91 3i4nG1 LEU 13 HA 0.18 0.13 0.80 -0.75 4.35 4.71 3i4nG1 LEU 13 HB2 0.34 0.05 -0.02 -0.04 1.64 1.98 3i4nG1 LEU 13 HB3 0.31 -0.01 -0.07 -0.04 1.64 1.83 3i4nG1 LEU 13 HG 0.39 0.01 -0.04 -0.04 1.64 1.95 3i4nG1 LEU 13 HD13 0.16 0.01 -0.13 -0.04 0.93 0.93 3i4nG1 LEU 13 HD23 0.29 -0.08 0.01 -0.04 0.89 1.07 3i4nG1 HIS 14 H -0.05 0.14 0.12 -0.55 8.41 8.08 3i4nG1 HIS 14 HA -0.08 0.18 0.65 -0.75 4.63 4.62 3i4nG1 HIS 14 HB2 -0.31 0.10 0.09 -0.04 3.26 3.10 3i4nG1 HIS 14 HB3 -0.83 -0.08 0.13 -0.04 3.20 2.38 3i4nG1 HIS 14 HD2 -0.13 0.06 0.02 -0.04 6.97 6.87 3i4nG1 HIS 14 HE1 -0.12 0.08 0.01 -0.04 7.75 7.66 3i4nG1 PRO 15 HA -1.99 0.13 0.26 -0.51 4.44 2.33 3i4nG1 PRO 15 HB2 -0.19 0.01 -0.04 -0.04 2.28 2.01 3i4nG1 PRO 15 HB3 -0.63 0.12 0.02 -0.04 2.02 1.48 3i4nG1 PRO 15 HG2 -0.35 -0.06 -0.01 -0.04 2.03 1.57 3i4nG1 PRO 15 HG3 -0.57 0.28 -0.53 -0.04 2.03 1.17 3i4nG1 PRO 15 HD2 -0.94 0.07 0.16 -0.04 3.68 2.93 3i4nG1 PRO 15 HD3 -0.40 0.15 0.20 -0.04 3.65 3.56 3i4nG1 SER 16 H 0.92 -0.00 -0.57 -0.55 8.46 8.26 3i4nG1 SER 16 HA -0.02 0.07 0.30 -0.75 4.49 4.09 3i4nG1 SER 16 HB2 -1.07 0.00 0.05 -0.04 3.95 2.89 3i4nG1 SER 16 HB3 -0.85 -0.10 0.04 -0.04 3.93 2.98 3i4nG1 PHE 17 H -0.16 0.17 -0.16 -0.55 8.34 7.65 3i4nG1 PHE 17 HA 0.03 0.08 0.34 -0.75 4.62 4.32 3i4nG1 PHE 17 HB2 0.12 0.04 0.02 -0.04 3.15 3.30 3i4nG1 PHE 17 HB3 -0.04 -0.02 0.15 -0.04 3.06 3.11 3i4nG1 PHE 17 HD2 -0.11 -0.01 -0.11 -0.04 7.28 7.01 3i4nG1 PHE 17 HE2 -0.20 0.03 -0.01 -0.04 7.38 7.17 3i4nG1 PHE 17 HZ -0.16 0.03 0.00 -0.04 7.32 7.16 3i4nG1 PHE 18 H 0.49 0.76 -0.70 -0.55 8.34 8.34 3i4nG1 PHE 18 HA 0.14 -0.01 0.37 -0.75 4.62 4.37 3i4nG1 PHE 18 HB2 0.07 0.24 0.19 -0.04 3.15 3.61 3i4nG1 PHE 18 HB3 0.07 -0.04 0.23 -0.04 3.06 3.27 3i4nG1 PHE 18 HD2 0.08 0.02 -0.12 -0.04 7.28 7.23 3i4nG1 PHE 18 HE2 0.02 -0.02 -0.43 -0.04 7.38 6.91 3i4nG1 PHE 18 HZ -0.04 -0.01 -0.12 -0.04 7.32 7.11 3i4nG1 GLY 19 H 0.17 0.80 -0.32 -0.55 8.43 8.54 3i4nG1 GLY 19 HA2 0.10 0.17 0.59 -0.51 4.01 4.37 3i4nG1 GLY 19 HA3 0.08 -0.03 0.25 -0.51 4.01 3.80 3i4nG1 PRO 20 HA 0.02 0.18 0.68 -0.51 4.44 4.81 3i4nG1 PRO 20 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 3i4nG1 PRO 20 HB3 0.02 0.07 0.09 -0.04 2.02 2.17 3i4nG1 PRO 20 HG2 0.01 -0.04 0.15 -0.04 2.03 2.11 3i4nG1 PRO 20 HG3 0.02 0.10 0.10 -0.04 2.03 2.20 3i4nG1 PRO 20 HD2 0.03 0.09 0.18 -0.04 3.68 3.94 3i4nG1 PRO 20 HD3 0.04 0.20 0.18 -0.04 3.65 4.03 3i4nG1 ARG 21 H 0.02 0.21 0.04 -0.55 8.46 8.17 3i4nG1 ARG 21 HA 0.01 0.09 0.54 -0.75 4.34 4.24 3i4nG1 ARG 21 HB2 0.00 0.03 0.16 -0.04 1.90 2.05 3i4nG1 ARG 21 HB3 0.01 0.02 0.24 -0.04 1.80 2.02 3i4nG1 ARG 21 HG2 0.02 -0.02 0.05 -0.04 1.67 1.68 3i4nG1 ARG 21 HG3 0.01 0.02 0.03 -0.04 1.67 1.69 3i4nG1 ARG 21 HD2 -0.00 0.01 0.04 -0.04 3.22 3.22 3i4nG1 ARG 21 HD3 0.00 0.02 0.02 -0.04 3.22 3.23 3i4nG1 MET 22 H 0.00 0.59 -0.75 -0.55 8.47 7.77 3i4nG1 MET 22 HA 0.06 0.17 0.51 -0.75 4.52 4.51 3i4nG1 MET 22 HB2 -0.01 0.23 -0.09 -0.04 2.15 2.24 3i4nG1 MET 22 HB3 -0.07 -0.07 0.10 -0.04 2.03 1.95 3i4nG1 MET 22 HG2 -0.19 -0.07 -0.21 -0.04 2.63 2.12 3i4nG1 MET 22 HG3 -0.02 0.04 -0.06 -0.04 2.56 2.48 3i4nG1 MET 22 HE3 -0.59 0.01 -0.11 -0.04 2.10 1.37 3i4nG1 LYS 23 H -0.06 0.24 0.09 -0.55 8.42 8.14 3i4nG1 LYS 23 HA -0.16 0.06 0.32 -0.75 4.32 3.79 3i4nG1 LYS 23 HB2 -0.08 0.04 0.16 -0.04 1.87 1.95 3i4nG1 LYS 23 HB3 -0.04 -0.00 0.05 -0.04 1.79 1.76 3i4nG1 LYS 23 HG2 -0.08 0.03 -0.03 -0.04 1.46 1.34 3i4nG1 LYS 23 HG3 -0.13 -0.00 0.07 -0.04 1.46 1.35 3i4nG1 LYS 23 HD2 -0.06 -0.03 0.05 -0.04 1.69 1.61 3i4nG1 LYS 23 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.63 3i4nG1 LYS 23 HE2 -0.06 0.10 0.08 -0.04 2.99 3.06 3i4nG1 LYS 23 HE3 -0.08 -0.01 0.06 -0.04 2.99 2.91 3i4nG1 GLN 24 H 0.00 0.00 -0.58 -0.55 8.47 7.34 3i4nG1 GLN 24 HA 0.05 0.06 0.28 -0.75 4.36 3.99 3i4nG1 GLN 24 HB2 0.03 -0.04 0.02 -0.04 2.15 2.12 3i4nG1 GLN 24 HB3 0.04 0.15 -0.05 -0.04 2.02 2.13 3i4nG1 GLN 24 HG2 0.03 -0.01 -0.02 -0.04 2.40 2.36 3i4nG1 GLN 24 HG3 0.07 0.04 -0.25 -0.04 2.39 2.20 3i4nG1 GLN 24 HE21 0.06 0.01 -0.01 -0.04 6.97 6.99 3i4nG1 GLN 24 HE22 0.07 0.01 -0.05 -0.04 7.69 7.68 3i4nG1 TYR 25 H 0.12 0.37 -0.15 -0.55 8.29 8.08 3i4nG1 TYR 25 HA -0.02 0.03 0.44 -0.75 4.56 4.25 3i4nG1 TYR 25 HB2 -0.08 0.04 0.16 -0.04 3.06 3.14 3i4nG1 TYR 25 HB3 0.03 0.04 0.13 -0.04 2.98 3.13 3i4nG1 TYR 25 HD2 0.09 -0.00 -0.05 -0.04 7.15 7.15 3i4nG1 TYR 25 HE2 0.16 -0.00 -0.02 -0.04 6.85 6.95 3i4nG1 LEU 26 H 0.01 0.69 -0.10 -0.55 8.37 8.43 3i4nG1 LEU 26 HA -0.08 -0.02 0.32 -0.75 4.35 3.81 3i4nG1 LEU 26 HB2 -0.18 0.05 0.11 -0.04 1.64 1.58 3i4nG1 LEU 26 HB3 -0.21 0.01 -0.04 -0.04 1.64 1.36 3i4nG1 LEU 26 HG -0.18 0.00 -0.11 -0.04 1.64 1.32 3i4nG1 LEU 26 HD13 -0.97 -0.00 -0.08 -0.04 0.93 -0.17 3i4nG1 LEU 26 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.81 3i4nG1 LYS 27 H -0.15 0.65 -0.01 -0.55 8.42 8.35 3i4nG1 LYS 27 HA -0.22 -0.03 0.33 -0.75 4.32 3.65 3i4nG1 LYS 27 HB2 -0.15 0.11 0.14 -0.04 1.87 1.93 3i4nG1 LYS 27 HB3 -0.51 -0.04 0.00 -0.04 1.79 1.21 3i4nG1 LYS 27 HG2 -0.30 -0.04 0.04 -0.04 1.46 1.12 3i4nG1 LYS 27 HG3 -0.20 0.03 0.08 -0.04 1.46 1.33 3i4nG1 LYS 27 HD2 -0.17 -0.09 -0.01 -0.04 1.69 1.39 3i4nG1 LYS 27 HD3 -0.84 0.08 0.07 -0.04 1.68 0.96 3i4nG1 LYS 27 HE2 -0.21 -0.06 0.12 -0.04 2.99 2.80 3i4nG1 LYS 27 HE3 -0.14 -0.09 0.06 -0.04 2.99 2.78 3i4nG1 THR 28 H -0.10 0.48 -0.22 -0.55 8.28 7.89 3i4nG1 THR 28 HA -0.02 -0.04 0.34 -0.75 4.39 3.91 3i4nG1 THR 28 HB -0.25 0.10 0.13 -0.04 4.32 4.26 3i4nG1 THR 28 HG23 -0.06 -0.03 -0.03 -0.04 1.22 1.06 3i4nG1 LYS 29 H -0.32 0.67 -0.23 -0.55 8.42 7.98 3i4nG1 LYS 29 HA -0.24 -0.01 0.53 -0.75 4.32 3.84 3i4nG1 LYS 29 HB2 -0.49 0.04 0.10 -0.04 1.87 1.48 3i4nG1 LYS 29 HB3 -0.17 0.05 0.17 -0.04 1.79 1.79 3i4nG1 LYS 29 HG2 -0.01 -0.04 -0.04 -0.04 1.46 1.33 3i4nG1 LYS 29 HG3 -0.07 -0.03 -0.09 -0.04 1.46 1.23 3i4nG1 LYS 29 HD2 -0.10 0.00 0.04 -0.04 1.69 1.59 3i4nG1 LYS 29 HD3 -0.09 -0.02 -0.00 -0.04 1.68 1.52 3i4nG1 LYS 29 HE2 0.13 0.01 -0.00 -0.04 2.99 3.09 3i4nG1 LYS 29 HE3 0.05 0.00 -0.01 -0.04 2.99 2.99 3i4nG1 LEU 30 H -0.17 0.64 0.07 -0.55 8.37 8.36 3i4nG1 LEU 30 HA -0.15 -0.03 0.23 -0.75 4.35 3.64 3i4nG1 LEU 30 HB2 -0.21 -0.03 0.03 -0.04 1.64 1.40 3i4nG1 LEU 30 HB3 -0.18 0.19 0.15 -0.04 1.64 1.76 3i4nG1 LEU 30 HG -0.27 -0.03 -0.31 -0.04 1.64 0.99 3i4nG1 LEU 30 HD13 -0.57 -0.01 -0.13 -0.04 0.93 0.18 3i4nG1 LEU 30 HD23 -0.19 -0.01 -0.13 -0.04 0.89 0.51 3i4nG1 LEU 31 H -0.10 0.59 -0.25 -0.55 8.37 8.06 3i4nG1 LEU 31 HA -0.00 -0.13 0.31 -0.75 4.35 3.78 3i4nG1 LEU 31 HB2 -0.01 0.17 0.05 -0.04 1.64 1.81 3i4nG1 LEU 31 HB3 0.03 -0.07 0.04 -0.04 1.64 1.61 3i4nG1 LEU 31 HG -0.04 0.33 -0.06 -0.04 1.64 1.83 3i4nG1 LEU 31 HD13 0.21 -0.03 -0.02 -0.04 0.93 1.05 3i4nG1 LEU 31 HD23 -0.03 -0.06 -0.04 -0.04 0.89 0.72 3i4nG1 GLU 32 H -0.06 0.44 -0.22 -0.55 8.60 8.22 3i4nG1 GLU 32 HA -0.01 0.03 0.50 -0.75 4.29 4.06 3i4nG1 GLU 32 HB2 -0.04 0.04 0.19 -0.04 2.09 2.23 3i4nG1 GLU 32 HB3 -0.01 -0.08 0.09 -0.04 1.99 1.94 3i4nG1 GLU 32 HG2 -0.02 -0.09 0.08 -0.04 2.34 2.27 3i4nG1 GLU 32 HG3 -0.07 0.53 0.30 -0.04 2.34 3.06 3i4nG1 GLU 33 H -0.05 0.54 -0.10 -0.55 8.60 8.44 3i4nG1 GLU 33 HA -0.02 0.09 0.52 -0.75 4.29 4.13 3i4nG1 GLU 33 HB2 -0.06 0.06 0.02 -0.04 2.09 2.07 3i4nG1 GLU 33 HB3 -0.04 -0.07 0.17 -0.04 1.99 2.01 3i4nG1 GLU 33 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.27 3i4nG1 GLU 33 HG3 -0.02 -0.00 -0.04 -0.04 2.34 2.23 3i4nG1 VAL 34 H -0.01 0.33 -0.76 -0.55 8.24 7.26 3i4nG1 VAL 34 HA 0.01 0.08 0.69 -0.75 4.13 4.16 3i4nG1 VAL 34 HB 0.07 -0.05 -0.07 -0.04 2.12 2.03 3i4nG1 VAL 34 HG13 0.28 -0.05 -0.23 -0.04 0.97 0.94 3i4nG1 VAL 34 HG23 -0.09 0.04 -0.32 -0.04 0.95 0.53 3i4nG1 GLU 35 H 0.04 0.27 0.10 -0.55 8.60 8.46 3i4nG1 GLU 35 HA 0.05 -0.10 0.18 -0.75 4.29 3.67 3i4nG1 GLU 35 HB2 0.04 0.12 0.22 -0.04 2.09 2.42 3i4nG1 GLU 35 HB3 0.05 0.09 0.03 -0.04 1.99 2.12 3i4nG1 GLU 35 HG2 0.08 -0.14 -0.04 -0.04 2.34 2.19 3i4nG1 GLU 35 HG3 0.06 0.05 0.15 -0.04 2.34 2.55 3i4nG1 GLY 36 H 0.03 0.31 0.27 -0.55 8.43 8.50 3i4nG1 GLY 36 HA2 0.01 -0.00 0.47 -0.51 4.01 3.97 3i4nG1 GLY 36 HA3 0.00 0.11 0.89 -0.51 4.01 4.50 3i4nG1 SER 37 H -0.01 0.62 0.17 -0.55 8.46 8.69 3i4nG1 SER 37 HA -0.07 0.08 0.49 -0.75 4.49 4.24 3i4nG1 SER 37 HB2 -0.03 -0.11 0.14 -0.04 3.95 3.91 3i4nG1 SER 37 HB3 -0.02 0.13 0.04 -0.04 3.93 4.04 3i4nG1 CYS 38 H -0.07 0.16 0.15 -0.55 8.50 8.19 3i4nG1 CYS 38 HA -0.10 0.34 0.51 -0.75 4.58 4.57 3i4nG1 CYS 38 HB2 -0.62 0.32 0.07 -0.04 2.97 2.69 3i4nG1 CYS 38 HB3 -0.32 -0.12 -0.16 -0.04 2.97 2.32 3i4nG1 THR 39 H 0.01 0.51 0.28 -0.55 8.28 8.53 3i4nG1 THR 39 HA -0.01 0.30 0.82 -0.75 4.39 4.74 3i4nG1 THR 39 HB 0.18 -0.16 0.10 -0.04 4.32 4.41 3i4nG1 THR 39 HG23 0.05 -0.06 0.06 -0.04 1.22 1.23 3i4nG1 GLY 40 H -0.02 0.25 0.11 -0.55 8.43 8.23 3i4nG1 GLY 40 HA2 -0.07 0.10 0.36 -0.51 4.01 3.89 3i4nG1 GLY 40 HA3 -0.06 0.06 0.33 -0.51 4.01 3.83 3i4nG1 LYS 41 H -0.02 -0.08 -0.61 -0.55 8.42 7.16 3i4nG1 LYS 41 HA -0.26 0.18 0.52 -0.75 4.32 4.00 3i4nG1 LYS 41 HB2 -0.08 -0.04 0.02 -0.04 1.87 1.73 3i4nG1 LYS 41 HB3 -0.07 -0.02 -0.01 -0.04 1.79 1.65 3i4nG1 LYS 41 HG2 -1.08 0.04 -0.09 -0.04 1.46 0.29 3i4nG1 LYS 41 HG3 -0.31 0.02 0.02 -0.04 1.46 1.15 3i4nG1 LYS 41 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 3i4nG1 LYS 41 HD3 0.22 0.00 -0.05 -0.04 1.68 1.81 3i4nG1 LYS 41 HE2 -0.25 0.02 -0.03 -0.04 2.99 2.69 3i4nG1 LYS 41 HE3 -0.10 -0.00 -0.01 -0.04 2.99 2.83 3i4nG1 PHE 42 H 0.15 0.00 0.01 -0.55 8.34 7.95 3i4nG1 PHE 42 HA -0.08 0.23 0.82 -0.75 4.62 4.83 3i4nG1 PHE 42 HB2 -0.03 0.02 -0.11 -0.04 3.15 2.99 3i4nG1 PHE 42 HB3 -0.04 -0.02 -0.05 -0.04 3.06 2.91 3i4nG1 PHE 42 HD2 -0.03 -0.04 -0.08 -0.04 7.28 7.09 3i4nG1 PHE 42 HE2 -0.01 0.00 -0.07 -0.04 7.38 7.26 3i4nG1 PHE 42 HZ -0.00 0.00 -0.05 -0.04 7.32 7.23 3i4nG1 GLY 43 H 0.05 0.43 0.17 -0.55 8.43 8.52 3i4nG1 GLY 43 HA2 -0.00 0.02 0.27 -0.51 4.01 3.79 3i4nG1 GLY 43 HA3 -0.03 0.14 0.51 -0.51 4.01 4.12 3i4nG1 TYR 44 H 0.08 0.52 0.24 -0.55 8.29 8.57 3i4nG1 TYR 44 HA -0.04 0.20 0.71 -0.75 4.56 4.67 3i4nG1 TYR 44 HB2 -0.21 0.10 0.29 -0.04 3.06 3.20 3i4nG1 TYR 44 HB3 0.00 0.04 -0.03 -0.04 2.98 2.95 3i4nG1 TYR 44 HD2 -0.11 -0.06 -0.02 -0.04 7.15 6.91 3i4nG1 TYR 44 HE2 -0.09 -0.17 0.02 -0.04 6.85 6.56 3i4nG1 ILE 45 H -0.00 0.41 0.07 -0.55 8.25 8.18 3i4nG1 ILE 45 HA 0.07 0.05 0.52 -0.75 4.18 4.06 3i4nG1 ILE 45 HB 0.01 0.04 0.11 -0.04 1.89 2.02 3i4nG1 ILE 45 HG12 0.02 0.04 -0.19 -0.04 1.49 1.31 3i4nG1 ILE 45 HG13 0.00 0.02 -0.10 -0.04 1.21 1.09 3i4nG1 ILE 45 HG23 0.05 -0.04 -0.36 -0.04 0.93 0.53 3i4nG1 ILE 45 HD13 -0.03 -0.01 -0.21 -0.04 0.88 0.59 3i4nG1 LEU 46 H 0.10 0.49 0.31 -0.55 8.37 8.72 3i4nG1 LEU 46 HA 0.11 0.22 1.13 -0.75 4.35 5.06 3i4nG1 LEU 46 HB2 0.18 0.06 0.05 -0.04 1.64 1.89 3i4nG1 LEU 46 HB3 0.16 -0.04 0.00 -0.04 1.64 1.73 3i4nG1 LEU 46 HG 0.21 0.10 -0.42 -0.04 1.64 1.49 3i4nG1 LEU 46 HD13 0.30 -0.02 -0.10 -0.04 0.93 1.06 3i4nG1 LEU 46 HD23 0.25 0.05 -0.11 -0.04 0.89 1.04 3i4nG1 CYS 47 H 0.08 0.27 0.25 -0.55 8.50 8.55 3i4nG1 CYS 47 HA 0.07 0.10 0.59 -0.75 4.58 4.59 3i4nG1 CYS 47 HB2 0.07 0.19 -0.12 -0.04 2.97 3.07 3i4nG1 CYS 47 HB3 0.08 -0.07 -0.01 -0.04 2.97 2.92 3i4nG1 VAL 48 H 0.08 0.18 0.11 -0.55 8.24 8.06 3i4nG1 VAL 48 HA 0.03 0.11 0.68 -0.75 4.13 4.19 3i4nG1 VAL 48 HB 0.09 -0.04 0.03 -0.04 2.12 2.17 3i4nG1 VAL 48 HG13 0.17 0.06 -0.06 -0.04 0.97 1.10 3i4nG1 VAL 48 HG23 0.14 -0.00 -0.04 -0.04 0.95 1.01 3i4nG1 LEU 49 H 0.02 0.40 0.37 -0.55 8.37 8.60 3i4nG1 LEU 49 HA 0.05 0.05 0.57 -0.75 4.35 4.27 3i4nG1 LEU 49 HB2 0.02 0.03 -0.09 -0.04 1.64 1.57 3i4nG1 LEU 49 HB3 0.03 -0.04 0.05 -0.04 1.64 1.64 3i4nG1 LEU 49 HG 0.01 -0.00 -0.07 -0.04 1.64 1.54 3i4nG1 LEU 49 HD13 0.03 0.01 -0.10 -0.04 0.93 0.82 3i4nG1 LEU 49 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 3i4nG1 ASP 50 H 0.05 0.10 0.13 -0.55 8.40 8.14 3i4nG1 ASP 50 HA 0.06 -0.04 0.35 -0.75 4.63 4.25 3i4nG1 ASP 50 HB2 0.03 -0.02 -0.24 -0.04 2.71 2.45 3i4nG1 ASP 50 HB3 0.03 0.31 -0.02 -0.04 2.70 2.98 3i4nG1 TYR 51 H 0.17 0.11 -0.04 -0.55 8.29 7.98 3i4nG1 TYR 51 HA 0.02 0.11 0.18 -0.75 4.56 4.11 3i4nG1 TYR 51 HB2 0.01 0.05 0.07 -0.04 3.06 3.14 3i4nG1 TYR 51 HB3 0.00 -0.07 0.03 -0.04 2.98 2.90 3i4nG1 TYR 51 HD2 -0.00 0.01 -0.28 -0.04 7.15 6.83 3i4nG1 TYR 51 HE2 -0.02 -0.00 -0.06 -0.04 6.85 6.73 3i4nG1 ASP 52 H 0.15 -0.12 -0.65 -0.55 8.40 7.24 3i4nG1 ASP 52 HA 0.18 0.07 0.38 -0.75 4.63 4.51 3i4nG1 ASP 52 HB2 0.09 -0.07 0.05 -0.04 2.71 2.74 3i4nG1 ASP 52 HB3 0.05 -0.07 0.10 -0.04 2.70 2.74 3i4nG1 ASN 53 H 0.03 0.04 -0.01 -0.55 8.53 8.04 3i4nG1 ASN 53 HA -0.00 0.13 0.52 -0.75 4.76 4.65 3i4nG1 ASN 53 HB2 0.01 -0.00 0.16 -0.04 2.88 3.01 3i4nG1 ASN 53 HB3 0.01 0.01 0.18 -0.04 2.79 2.95 3i4nG1 ASN 53 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 3i4nG1 ASN 53 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 3i4nG1 ILE 54 H -0.06 0.53 -0.23 -0.55 8.25 7.94 3i4nG1 ILE 54 HA -0.02 0.11 0.58 -0.75 4.18 4.09 3i4nG1 ILE 54 HB -0.16 -0.05 0.07 -0.04 1.89 1.71 3i4nG1 ILE 54 HG12 -0.07 0.01 -0.12 -0.04 1.49 1.27 3i4nG1 ILE 54 HG13 -0.16 0.26 -0.17 -0.04 1.21 1.10 3i4nG1 ILE 54 HG23 -0.10 0.00 -0.18 -0.04 0.93 0.61 3i4nG1 ILE 54 HD13 -0.34 -0.06 -0.01 -0.04 0.88 0.42 3i4nG1 ASP 55 H -0.01 0.40 0.28 -0.55 8.40 8.52 3i4nG1 ASP 55 HA -0.03 -0.00 0.59 -0.75 4.63 4.44 3i4nG1 ASP 55 HB2 0.00 0.11 0.21 -0.04 2.71 2.99 3i4nG1 ASP 55 HB3 0.00 -0.09 0.24 -0.04 2.70 2.81 3i4nG1 ILE 56 H -0.05 -0.03 0.24 -0.55 8.25 7.87 3i4nG1 ILE 56 HA -0.08 0.20 0.95 -0.75 4.18 4.50 3i4nG1 ILE 56 HB -0.15 -0.05 0.08 -0.04 1.89 1.73 3i4nG1 ILE 56 HG12 -0.18 0.05 -0.26 -0.04 1.49 1.07 3i4nG1 ILE 56 HG13 -0.13 0.12 -0.13 -0.04 1.21 1.02 3i4nG1 ILE 56 HG23 -0.46 0.02 -0.06 -0.04 0.93 0.39 3i4nG1 ILE 56 HD13 -0.25 -0.02 -0.00 -0.04 0.88 0.57 3i4nG1 GLN 57 H -0.01 -0.11 0.15 -0.55 8.47 7.96 3i4nG1 GLN 57 HA 0.03 -0.03 0.37 -0.75 4.36 3.98 3i4nG1 GLN 57 HB2 0.08 0.24 0.10 -0.04 2.15 2.53 3i4nG1 GLN 57 HB3 0.05 -0.04 0.11 -0.04 2.02 2.09 3i4nG1 GLN 57 HG2 0.02 -0.05 -0.04 -0.04 2.40 2.30 3i4nG1 GLN 57 HG3 0.02 -0.12 -0.50 -0.04 2.39 1.74 3i4nG1 GLN 57 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 3i4nG1 GLN 57 HE22 0.02 -0.05 -0.02 -0.04 7.69 7.60 3i4nG1 ARG 58 H 0.06 0.08 0.13 -0.55 8.46 8.18 3i4nG1 ARG 58 HA 0.15 0.01 0.49 -0.75 4.34 4.24 3i4nG1 ARG 58 HB2 0.04 -0.03 0.19 -0.04 1.90 2.05 3i4nG1 ARG 58 HB3 0.04 0.11 0.07 -0.04 1.80 1.98 3i4nG1 ARG 58 HG2 0.05 0.02 0.05 -0.04 1.67 1.75 3i4nG1 ARG 58 HG3 0.04 -0.10 0.10 -0.04 1.67 1.67 3i4nG1 ARG 58 HD2 0.02 -0.01 0.06 -0.04 3.22 3.24 3i4nG1 ARG 58 HD3 0.02 0.04 0.04 -0.04 3.22 3.28 3i4nG1 GLY 59 H 0.41 0.05 0.19 -0.55 8.43 8.53 3i4nG1 GLY 59 HA2 -0.14 0.12 0.69 -0.51 4.01 4.17 3i4nG1 GLY 59 HA3 -1.21 -0.03 0.16 -0.51 4.01 2.42 3i4nG1 ARG 60 H -0.23 0.42 0.24 -0.55 8.46 8.33 3i4nG1 ARG 60 HA -0.09 0.19 1.07 -0.75 4.34 4.76 3i4nG1 ARG 60 HB2 -0.05 0.04 0.04 -0.04 1.90 1.89 3i4nG1 ARG 60 HB3 -0.06 0.01 -0.04 -0.04 1.80 1.67 3i4nG1 ARG 60 HG2 -0.08 -0.01 0.08 -0.04 1.67 1.63 3i4nG1 ARG 60 HG3 -0.08 -0.02 -0.22 -0.04 1.67 1.31 3i4nG1 ARG 60 HD2 -0.03 0.06 -0.07 -0.04 3.22 3.13 3i4nG1 ARG 60 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.09 3i4nG1 ILE 61 H -0.03 0.11 0.15 -0.55 8.25 7.94 3i4nG1 ILE 61 HA 0.00 0.06 0.53 -0.75 4.18 4.02 3i4nG1 ILE 61 HB -0.00 -0.09 0.19 -0.04 1.89 1.94 3i4nG1 ILE 61 HG12 0.18 0.05 0.00 -0.04 1.49 1.68 3i4nG1 ILE 61 HG13 0.07 -0.09 0.07 -0.04 1.21 1.22 3i4nG1 ILE 61 HG23 -0.04 0.19 -0.04 -0.04 0.93 1.00 3i4nG1 ILE 61 HD13 0.07 -0.02 0.03 -0.04 0.88 0.92 3i4nG1 LEU 62 H -0.04 0.78 0.43 -0.55 8.37 8.99 3i4nG1 LEU 62 HA -0.04 -0.03 0.40 -0.75 4.35 3.92 3i4nG1 LEU 62 HB2 -0.06 0.21 0.07 -0.04 1.64 1.83 3i4nG1 LEU 62 HB3 -0.05 -0.09 0.10 -0.04 1.64 1.55 3i4nG1 LEU 62 HG -0.06 -0.02 0.04 -0.04 1.64 1.56 3i4nG1 LEU 62 HD13 -0.04 -0.04 -0.11 -0.04 0.93 0.69 3i4nG1 LEU 62 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.81 3i4nG1 PRO 63 HA -0.03 0.16 0.49 -0.51 4.44 4.55 3i4nG1 PRO 63 HB2 -0.03 -0.19 0.24 -0.04 2.28 2.26 3i4nG1 PRO 63 HB3 -0.03 0.05 0.12 -0.04 2.02 2.13 3i4nG1 PRO 63 HG2 -0.04 -0.03 0.04 -0.04 2.03 1.96 3i4nG1 PRO 63 HG3 -0.03 0.03 0.09 -0.04 2.03 2.08 3i4nG1 PRO 63 HD2 -0.04 0.07 0.12 -0.04 3.68 3.79 3i4nG1 PRO 63 HD3 -0.03 0.11 0.15 -0.04 3.65 3.84 3i4nG1 THR 64 H -0.03 0.06 0.10 -0.55 8.28 7.86 3i4nG1 THR 64 HA -0.04 0.01 0.35 -0.75 4.39 3.96 3i4nG1 THR 64 HB -0.04 -0.08 0.08 -0.04 4.32 4.24 3i4nG1 THR 64 HG23 -0.03 0.00 -0.11 -0.04 1.22 1.04 3i4nG1 ASP 65 H -0.06 0.00 -0.12 -0.55 8.40 7.67 3i4nG1 ASP 65 HA -0.09 0.10 0.77 -0.75 4.63 4.66 3i4nG1 ASP 65 HB2 -0.14 -0.07 0.10 -0.04 2.71 2.55 3i4nG1 ASP 65 HB3 -0.08 -0.00 0.05 -0.04 2.70 2.62 3i4nG1 GLY 66 H -0.16 0.04 0.15 -0.55 8.43 7.91 3i4nG1 GLY 66 HA2 -0.13 0.22 0.28 -0.51 4.01 3.87 3i4nG1 GLY 66 HA3 -0.22 -0.07 0.34 -0.51 4.01 3.55 3i4nG1 SER 67 H -0.21 -0.07 -0.27 -0.55 8.46 7.36 3i4nG1 SER 67 HA -0.07 0.02 0.42 -0.75 4.49 4.11 3i4nG1 SER 67 HB2 -0.08 -0.03 -0.07 -0.04 3.95 3.72 3i4nG1 SER 67 HB3 -0.04 0.13 -0.05 -0.04 3.93 3.93 3i4nG1 ALA 68 H 0.22 0.32 0.22 -0.55 8.40 8.62 3i4nG1 ALA 68 HA -0.06 0.28 1.06 -0.75 4.34 4.87 3i4nG1 ALA 68 HB3 -0.08 -0.01 -0.23 -0.04 1.41 1.05 3i4nG1 GLU 69 H -0.17 0.54 0.24 -0.55 8.60 8.66 3i4nG1 GLU 69 HA -0.08 0.14 0.85 -0.75 4.29 4.44 3i4nG1 GLU 69 HB2 -0.06 -0.02 0.01 -0.04 2.09 1.97 3i4nG1 GLU 69 HB3 -0.08 -0.01 0.10 -0.04 1.99 1.96 3i4nG1 GLU 69 HG2 -0.02 0.02 -0.28 -0.04 2.34 2.01 3i4nG1 GLU 69 HG3 -0.02 -0.01 -0.31 -0.04 2.34 1.96 3i4nG1 PHE 70 H 0.08 0.74 0.34 -0.55 8.34 8.96 3i4nG1 PHE 70 HA -0.03 0.14 0.97 -0.75 4.62 4.94 3i4nG1 PHE 70 HB2 -0.04 0.01 0.16 -0.04 3.15 3.23 3i4nG1 PHE 70 HB3 -0.05 0.11 -0.05 -0.04 3.06 3.03 3i4nG1 PHE 70 HD2 -0.04 0.18 -0.03 -0.04 7.28 7.35 3i4nG1 PHE 70 HE2 -0.15 -0.12 0.00 -0.04 7.38 7.08 3i4nG1 PHE 70 HZ -0.26 0.01 -0.08 -0.04 7.32 6.95 3i4nG1 ASN 71 H 0.12 0.30 0.09 -0.55 8.53 8.50 3i4nG1 ASN 71 HA 0.02 0.20 0.95 -0.75 4.76 5.17 3i4nG1 ASN 71 HB2 0.02 -0.03 -0.04 -0.04 2.88 2.79 3i4nG1 ASN 71 HB3 0.03 0.01 0.11 -0.04 2.79 2.90 3i4nG1 ASN 71 HD21 0.01 -0.02 -0.13 -0.04 7.03 6.85 3i4nG1 ASN 71 HD22 0.01 -0.00 -0.10 -0.04 7.74 7.60 3i4nG1 VAL 72 H -0.04 0.66 0.28 -0.55 8.24 8.59 3i4nG1 VAL 72 HA -0.05 0.31 0.76 -0.75 4.13 4.41 3i4nG1 VAL 72 HB -0.20 -0.03 0.16 -0.04 2.12 2.00 3i4nG1 VAL 72 HG13 -0.20 0.01 -0.28 -0.04 0.97 0.46 3i4nG1 VAL 72 HG23 -0.11 -0.01 -0.05 -0.04 0.95 0.74 3i4nG1 LYS 73 H -0.01 0.36 0.19 -0.55 8.42 8.40 3i4nG1 LYS 73 HA 0.09 0.17 0.95 -0.75 4.32 4.77 3i4nG1 LYS 73 HB2 0.03 -0.02 0.00 -0.04 1.87 1.84 3i4nG1 LYS 73 HB3 0.03 -0.09 0.21 -0.04 1.79 1.90 3i4nG1 LYS 73 HG2 0.03 -0.08 -0.01 -0.04 1.46 1.37 3i4nG1 LYS 73 HG3 0.06 0.15 -0.15 -0.04 1.46 1.48 3i4nG1 LYS 73 HD2 0.04 -0.05 -0.07 -0.04 1.69 1.56 3i4nG1 LYS 73 HD3 0.03 -0.06 -0.05 -0.04 1.68 1.56 3i4nG1 LYS 73 HE2 0.08 0.24 -0.23 -0.04 2.99 3.03 3i4nG1 LYS 73 HE3 0.04 -0.07 -0.19 -0.04 2.99 2.73 3i4nG1 TYR 74 H 0.53 0.45 0.17 -0.55 8.29 8.88 3i4nG1 TYR 74 HA -0.03 0.22 0.97 -0.75 4.56 4.96 3i4nG1 TYR 74 HB2 -0.04 -0.03 0.12 -0.04 3.06 3.07 3i4nG1 TYR 74 HB3 -0.06 -0.01 -0.18 -0.04 2.98 2.69 3i4nG1 TYR 74 HD2 -0.05 0.15 -0.20 -0.04 7.15 7.01 3i4nG1 TYR 74 HE2 -0.08 -0.04 -0.32 -0.04 6.85 6.37 3i4nG1 ARG 75 H -0.03 0.34 0.21 -0.55 8.46 8.44 3i4nG1 ARG 75 HA -0.26 0.18 0.75 -0.75 4.34 4.26 3i4nG1 ARG 75 HB2 -0.04 0.07 -0.01 -0.04 1.90 1.87 3i4nG1 ARG 75 HB3 -0.02 -0.03 -0.04 -0.04 1.80 1.67 3i4nG1 ARG 75 HG2 -0.03 -0.07 -0.32 -0.04 1.67 1.21 3i4nG1 ARG 75 HG3 -0.03 0.16 -0.14 -0.04 1.67 1.61 3i4nG1 ARG 75 HD2 0.00 -0.05 -0.11 -0.04 3.22 3.02 3i4nG1 ARG 75 HD3 0.01 -0.01 -0.11 -0.04 3.22 3.08 3i4nG1 ALA 76 H -0.15 0.54 0.26 -0.55 8.40 8.50 3i4nG1 ALA 76 HA -0.03 -0.02 0.72 -0.75 4.34 4.26 3i4nG1 ALA 76 HB3 -0.11 0.03 -0.20 -0.04 1.41 1.09 3i4nG1 VAL 77 H 0.05 0.55 0.38 -0.55 8.24 8.67 3i4nG1 VAL 77 HA 0.13 0.35 1.03 -0.75 4.13 4.88 3i4nG1 VAL 77 HB 0.12 -0.11 0.23 -0.04 2.12 2.32 3i4nG1 VAL 77 HG13 0.26 0.04 -0.04 -0.04 0.97 1.18 3i4nG1 VAL 77 HG23 0.07 0.00 0.04 -0.04 0.95 1.02 3i4nG1 VAL 78 H 0.22 0.67 0.37 -0.55 8.24 8.96 3i4nG1 VAL 78 HA 0.17 0.29 0.96 -0.75 4.13 4.80 3i4nG1 VAL 78 HB 0.15 0.12 -0.08 -0.04 2.12 2.27 3i4nG1 VAL 78 HG13 0.07 -0.03 -0.33 -0.04 0.97 0.64 3i4nG1 VAL 78 HG23 0.20 -0.02 -0.16 -0.04 0.95 0.93 3i4nG1 PHE 79 H 0.12 0.48 0.21 -0.55 8.34 8.59 3i4nG1 PHE 79 HA -0.04 0.05 0.71 -0.75 4.62 4.59 3i4nG1 PHE 79 HB2 -1.56 0.01 0.04 -0.04 3.15 1.60 3i4nG1 PHE 79 HB3 -0.52 0.00 -0.04 -0.04 3.06 2.46 3i4nG1 PHE 79 HD2 -0.31 0.01 -0.13 -0.04 7.28 6.80 3i4nG1 PHE 79 HE2 -0.25 -0.06 -0.08 -0.04 7.38 6.95 3i4nG1 PHE 79 HZ -0.21 0.05 -0.07 -0.04 7.32 7.06 3i4nG1 LYS 80 H 0.42 0.25 -0.02 -0.55 8.42 8.52 3i4nG1 LYS 80 HA -0.39 0.09 0.86 -0.75 4.32 4.13 3i4nG1 LYS 80 HB2 -0.11 0.07 -0.25 -0.04 1.87 1.53 3i4nG1 LYS 80 HB3 -0.05 -0.02 0.04 -0.04 1.79 1.73 3i4nG1 LYS 80 HG2 -0.74 0.16 -0.16 -0.04 1.46 0.67 3i4nG1 LYS 80 HG3 -0.33 -0.06 -0.08 -0.04 1.46 0.95 3i4nG1 LYS 80 HD2 -0.23 0.05 -0.28 -0.04 1.69 1.18 3i4nG1 LYS 80 HD3 -0.23 -0.02 -0.33 -0.04 1.68 1.07 3i4nG1 LYS 80 HE2 -0.24 0.04 -0.04 -0.04 2.99 2.70 3i4nG1 LYS 80 HE3 -0.49 -0.04 -0.05 -0.04 2.99 2.37 3i4nG1 PRO 81 HA 0.28 0.05 0.31 -0.51 4.44 4.57 3i4nG1 PRO 81 HB2 0.03 0.01 -0.07 -0.04 2.28 2.21 3i4nG1 PRO 81 HB3 0.10 0.03 -0.01 -0.04 2.02 2.10 3i4nG1 PRO 81 HG2 -0.19 -0.01 -0.17 -0.04 2.03 1.62 3i4nG1 PRO 81 HG3 -0.21 0.15 -0.07 -0.04 2.03 1.86 3i4nG1 PRO 81 HD2 -0.40 0.04 0.14 -0.04 3.68 3.43 3i4nG1 PRO 81 HD3 -0.93 0.15 0.06 -0.04 3.65 2.88 3i4nG1 PHE 82 H 0.24 0.21 0.14 -0.55 8.34 8.37 3i4nG1 PHE 82 HA 0.02 0.14 0.66 -0.75 4.62 4.70 3i4nG1 PHE 82 HB2 0.07 -0.07 -0.02 -0.04 3.15 3.09 3i4nG1 PHE 82 HB3 0.04 0.07 -0.02 -0.04 3.06 3.11 3i4nG1 PHE 82 HD2 0.10 -0.09 -0.10 -0.04 7.28 7.14 3i4nG1 PHE 82 HE2 0.16 -0.04 -0.01 -0.04 7.38 7.45 3i4nG1 PHE 82 HZ -0.12 -0.05 -0.03 -0.04 7.32 7.08 3i4nG1 LYS 83 H 0.15 0.13 0.10 -0.55 8.42 8.25 3i4nG1 LYS 83 HA 0.07 0.14 0.30 -0.75 4.32 4.07 3i4nG1 LYS 83 HB2 0.08 -0.04 0.19 -0.04 1.87 2.06 3i4nG1 LYS 83 HB3 0.05 0.16 0.11 -0.04 1.79 2.07 3i4nG1 LYS 83 HG2 0.03 -0.11 0.08 -0.04 1.46 1.43 3i4nG1 LYS 83 HG3 0.04 -0.05 0.13 -0.04 1.46 1.54 3i4nG1 LYS 83 HD2 0.04 -0.01 0.09 -0.04 1.69 1.77 3i4nG1 LYS 83 HD3 0.03 0.07 0.11 -0.04 1.68 1.84 3i4nG1 LYS 83 HE2 0.01 -0.05 0.12 -0.04 2.99 3.02 3i4nG1 LYS 83 HE3 0.00 0.01 0.08 -0.04 2.99 3.04 3i4nG1 GLY 84 H 0.07 1.33 0.40 -0.55 8.43 9.68 3i4nG1 GLY 84 HA2 0.05 -0.07 0.28 -0.51 4.01 3.76 3i4nG1 GLY 84 HA3 0.05 0.11 0.68 -0.51 4.01 4.35 3i4nG1 GLU 85 H 0.13 0.30 -0.52 -0.55 8.60 7.97 3i4nG1 GLU 85 HA 0.06 0.01 0.39 -0.75 4.29 3.99 3i4nG1 GLU 85 HB2 0.20 -0.01 0.06 -0.04 2.09 2.31 3i4nG1 GLU 85 HB3 0.17 -0.08 0.15 -0.04 1.99 2.19 3i4nG1 GLU 85 HG2 0.08 0.14 -0.22 -0.04 2.34 2.30 3i4nG1 GLU 85 HG3 0.09 0.04 0.01 -0.04 2.34 2.43 3i4nG1 VAL 86 H 0.04 0.11 0.27 -0.55 8.24 8.10 3i4nG1 VAL 86 HA 0.05 0.11 0.97 -0.75 4.13 4.50 3i4nG1 VAL 86 HB 0.02 -0.05 0.15 -0.04 2.12 2.19 3i4nG1 VAL 86 HG13 0.03 0.01 -0.22 -0.04 0.97 0.75 3i4nG1 VAL 86 HG23 0.03 0.00 0.05 -0.04 0.95 0.99 3i4nG1 VAL 87 H 0.04 0.74 0.39 -0.55 8.24 8.86 3i4nG1 VAL 87 HA 0.01 0.13 0.75 -0.75 4.13 4.27 3i4nG1 VAL 87 HB 0.00 0.00 -0.09 -0.04 2.12 2.00 3i4nG1 VAL 87 HG13 0.03 -0.00 -0.28 -0.04 0.97 0.68 3i4nG1 VAL 87 HG23 0.06 -0.01 -0.14 -0.04 0.95 0.82 3i4nG1 ASP 88 H 0.00 0.23 0.19 -0.55 8.40 8.27 3i4nG1 ASP 88 HA 0.02 -0.01 1.09 -0.75 4.63 4.97 3i4nG1 ASP 88 HB2 -0.00 0.27 0.16 -0.04 2.71 3.10 3i4nG1 ASP 88 HB3 0.01 -0.15 0.22 -0.04 2.70 2.74 3i4nG1 GLY 89 H 0.01 0.15 0.08 -0.55 8.43 8.13 3i4nG1 GLY 89 HA2 -0.00 0.11 0.88 -0.51 4.01 4.49 3i4nG1 GLY 89 HA3 0.01 0.21 0.38 -0.51 4.01 4.09 3i4nG1 THR 90 H 0.01 0.30 0.33 -0.55 8.28 8.38 3i4nG1 THR 90 HA -0.01 0.13 0.92 -0.75 4.39 4.67 3i4nG1 THR 90 HB 0.01 -0.04 0.17 -0.04 4.32 4.42 3i4nG1 THR 90 HG23 -0.00 0.14 0.11 -0.04 1.22 1.43 3i4nG1 VAL 91 H -0.04 0.45 0.26 -0.55 8.24 8.36 3i4nG1 VAL 91 HA 0.01 -0.17 0.50 -0.75 4.13 3.72 3i4nG1 VAL 91 HB -0.06 0.47 0.07 -0.04 2.12 2.55 3i4nG1 VAL 91 HG13 -0.04 -0.06 -0.31 -0.04 0.97 0.52 3i4nG1 VAL 91 HG23 -0.23 -0.00 0.01 -0.04 0.95 0.68 3i4nG1 VAL 92 H 0.08 0.44 0.24 -0.55 8.24 8.45 3i4nG1 VAL 92 HA 0.04 0.17 0.96 -0.75 4.13 4.55 3i4nG1 VAL 92 HB 0.08 -0.12 0.30 -0.04 2.12 2.34 3i4nG1 VAL 92 HG13 0.05 -0.02 -0.01 -0.04 0.97 0.95 3i4nG1 VAL 92 HG23 0.06 -0.01 -0.07 -0.04 0.95 0.89 3i4nG1 SER 93 H 0.08 0.10 0.22 -0.55 8.46 8.32 3i4nG1 SER 93 HA 0.08 0.16 0.67 -0.75 4.49 4.65 3i4nG1 SER 93 HB2 0.06 -0.04 0.08 -0.04 3.95 4.01 3i4nG1 SER 93 HB3 0.05 0.03 0.08 -0.04 3.93 4.05 3i4nG1 CYS 94 H 0.12 0.18 0.10 -0.55 8.50 8.35 3i4nG1 CYS 94 HA 0.23 0.15 0.80 -0.75 4.58 5.00 3i4nG1 CYS 94 HB2 0.24 0.07 -0.21 -0.04 2.97 3.03 3i4nG1 CYS 94 HB3 0.19 -0.00 -0.19 -0.04 2.97 2.93 3i4nG1 SER 95 H 0.17 0.80 0.32 -0.55 8.46 9.19 3i4nG1 SER 95 HA 0.16 0.29 1.03 -0.75 4.49 5.22 3i4nG1 SER 95 HB2 0.03 -0.08 0.21 -0.04 3.95 4.07 3i4nG1 SER 95 HB3 0.07 0.04 -0.02 -0.04 3.93 3.97 3i4nG1 GLN 96 H -0.13 0.16 0.18 -0.55 8.47 8.13 3i4nG1 GLN 96 HA -2.11 0.14 0.35 -0.75 4.36 1.99 3i4nG1 GLN 96 HB2 -0.38 0.04 0.09 -0.04 2.15 1.86 3i4nG1 GLN 96 HB3 -0.10 0.03 0.15 -0.04 2.02 2.06 3i4nG1 GLN 96 HG2 -0.27 -0.12 0.13 -0.04 2.40 2.10 3i4nG1 GLN 96 HG3 -1.19 0.04 -0.14 -0.04 2.39 1.05 3i4nG1 GLN 96 HE21 0.01 0.02 0.03 -0.04 6.97 6.99 3i4nG1 GLN 96 HE22 -0.01 -0.02 0.06 -0.04 7.69 7.68 3i4nG1 HIS 97 H -0.13 -0.04 -0.43 -0.55 8.41 7.27 3i4nG1 HIS 97 HA -0.07 0.18 0.82 -0.75 4.63 4.80 3i4nG1 HIS 97 HB2 0.08 -0.00 -0.02 -0.04 3.26 3.28 3i4nG1 HIS 97 HB3 0.11 -0.01 0.07 -0.04 3.20 3.32 3i4nG1 HIS 97 HD2 -0.00 -0.00 -0.02 -0.04 6.97 6.90 3i4nG1 HIS 97 HE1 0.02 0.02 -0.03 -0.04 7.75 7.71 3i4nG1 GLY 98 H 0.07 0.36 -0.11 -0.55 8.43 8.20 3i4nG1 GLY 98 HA2 -0.34 0.08 0.22 -0.51 4.01 3.45 3i4nG1 GLY 98 HA3 -0.23 0.33 0.76 -0.51 4.01 4.36 3i4nG1 PHE 99 H -0.92 0.35 0.19 -0.55 8.34 7.40 3i4nG1 PHE 99 HA 0.12 0.13 1.07 -0.75 4.62 5.18 3i4nG1 PHE 99 HB2 -0.00 0.14 -0.09 -0.04 3.15 3.16 3i4nG1 PHE 99 HB3 -0.11 -0.01 -0.10 -0.04 3.06 2.80 3i4nG1 PHE 99 HD2 -0.38 -0.00 -0.23 -0.04 7.28 6.63 3i4nG1 PHE 99 HE2 -0.19 -0.01 -0.12 -0.04 7.38 7.03 3i4nG1 PHE 99 HZ -0.11 -0.03 -0.10 -0.04 7.32 7.03 3i4nG1 GLU 100 H 0.26 0.48 0.13 -0.55 8.60 8.92 3i4nG1 GLU 100 HA 0.44 0.08 0.90 -0.75 4.29 4.96 3i4nG1 GLU 100 HB2 0.02 -0.05 -0.04 -0.04 2.09 1.98 3i4nG1 GLU 100 HB3 0.11 -0.13 0.16 -0.04 1.99 2.09 3i4nG1 GLU 100 HG2 0.14 0.02 -0.28 -0.04 2.34 2.18 3i4nG1 GLU 100 HG3 0.22 0.08 -0.34 -0.04 2.34 2.26 3i4nG1 VAL 101 H 0.26 0.45 0.31 -0.55 8.24 8.71 3i4nG1 VAL 101 HA 0.11 0.08 0.76 -0.75 4.13 4.32 3i4nG1 VAL 101 HB 0.15 -0.03 -0.05 -0.04 2.12 2.15 3i4nG1 VAL 101 HG13 0.05 -0.01 -0.55 -0.04 0.97 0.41 3i4nG1 VAL 101 HG23 0.19 0.01 -0.19 -0.04 0.95 0.91 3i4nG1 GLN 102 H 0.06 0.99 0.28 -0.55 8.47 9.25 3i4nG1 GLN 102 HA 0.06 0.08 1.13 -0.75 4.36 4.88 3i4nG1 GLN 102 HB2 0.06 -0.08 -0.01 -0.04 2.15 2.07 3i4nG1 GLN 102 HB3 0.04 0.00 0.16 -0.04 2.02 2.19 3i4nG1 GLN 102 HG2 0.04 -0.12 -0.19 -0.04 2.40 2.09 3i4nG1 GLN 102 HG3 0.04 0.63 0.06 -0.04 2.39 3.08 3i4nG1 GLN 102 HE21 0.05 -0.09 -0.07 -0.04 6.97 6.81 3i4nG1 GLN 102 HE22 0.05 0.02 -0.07 -0.04 7.69 7.64 3i4nG1 VAL 103 H 0.05 0.34 -0.03 -0.55 8.24 8.04 3i4nG1 VAL 103 HA 0.01 0.10 0.87 -0.75 4.13 4.35 3i4nG1 VAL 103 HB 0.05 -0.02 -0.02 -0.04 2.12 2.08 3i4nG1 VAL 103 HG13 -0.04 0.02 -0.23 -0.04 0.97 0.67 3i4nG1 VAL 103 HG23 0.04 0.01 -0.46 -0.04 0.95 0.49 3i4nG1 GLY 104 H 0.01 0.13 0.04 -0.55 8.43 8.07 3i4nG1 GLY 104 HA2 0.04 0.03 0.32 -0.51 4.01 3.88 3i4nG1 GLY 104 HA3 -0.06 0.10 0.51 -0.51 4.01 4.05 3i4nG1 PRO 105 HA 0.13 0.07 0.38 -0.51 4.44 4.51 3i4nG1 PRO 105 HB2 0.49 0.06 0.08 -0.04 2.28 2.87 3i4nG1 PRO 105 HB3 0.25 0.01 0.12 -0.04 2.02 2.36 3i4nG1 PRO 105 HG2 -0.30 0.06 -0.06 -0.04 2.03 1.69 3i4nG1 PRO 105 HG3 0.29 0.03 0.04 -0.04 2.03 2.35 3i4nG1 PRO 105 HD2 0.17 0.14 0.25 -0.04 3.68 4.20 3i4nG1 PRO 105 HD3 0.18 0.09 0.18 -0.04 3.65 4.06 3i4nG1 MET 106 H 0.07 0.10 -0.88 -0.55 8.47 7.21 3i4nG1 MET 106 HA -0.14 0.15 0.77 -0.75 4.52 4.55 3i4nG1 MET 106 HB2 -0.57 -0.04 -0.05 -0.04 2.15 1.45 3i4nG1 MET 106 HB3 0.11 0.19 -0.01 -0.04 2.03 2.29 3i4nG1 MET 106 HG2 -0.06 -0.06 -0.31 -0.04 2.63 2.15 3i4nG1 MET 106 HG3 -0.22 0.19 0.02 -0.04 2.56 2.51 3i4nG1 MET 106 HE3 0.23 -0.03 -0.16 -0.04 2.10 2.10 3i4nG1 LYS 107 H -0.20 0.20 0.04 -0.55 8.42 7.91 3i4nG1 LYS 107 HA 0.05 0.17 0.90 -0.75 4.32 4.69 3i4nG1 LYS 107 HB2 -0.11 -0.06 0.05 -0.04 1.87 1.71 3i4nG1 LYS 107 HB3 0.16 -0.01 -0.14 -0.04 1.79 1.76 3i4nG1 LYS 107 HG2 0.06 0.08 -0.16 -0.04 1.46 1.41 3i4nG1 LYS 107 HG3 0.02 0.03 -0.30 -0.04 1.46 1.17 3i4nG1 LYS 107 HD2 0.14 -0.03 -0.09 -0.04 1.69 1.67 3i4nG1 LYS 107 HD3 0.12 -0.04 -0.12 -0.04 1.68 1.60 3i4nG1 LYS 107 HE2 0.07 0.04 -0.10 -0.04 2.99 2.96 3i4nG1 LYS 107 HE3 0.06 0.04 -0.10 -0.04 2.99 2.96 3i4nG1 VAL 108 H 0.10 0.66 0.26 -0.55 8.24 8.71 3i4nG1 VAL 108 HA 0.14 0.21 0.86 -0.75 4.13 4.59 3i4nG1 VAL 108 HB 0.10 0.00 -0.07 -0.04 2.12 2.11 3i4nG1 VAL 108 HG13 0.07 -0.02 -0.36 -0.04 0.97 0.62 3i4nG1 VAL 108 HG23 0.07 -0.00 -0.23 -0.04 0.95 0.75 3i4nG1 PHE 109 H 0.22 0.57 0.40 -0.55 8.34 8.98 3i4nG1 PHE 109 HA 0.03 0.15 1.09 -0.75 4.62 5.13 3i4nG1 PHE 109 HB2 0.04 -0.00 -0.08 -0.04 3.15 3.07 3i4nG1 PHE 109 HB3 0.01 0.03 0.12 -0.04 3.06 3.17 3i4nG1 PHE 109 HD2 -0.03 0.02 -0.31 -0.04 7.28 6.91 3i4nG1 PHE 109 HE2 -0.08 -0.07 -0.48 -0.04 7.38 6.71 3i4nG1 PHE 109 HZ -0.04 -0.06 -0.46 -0.04 7.32 6.72 3i4nG1 VAL 110 H -0.44 0.58 0.24 -0.55 8.24 8.08 3i4nG1 VAL 110 HA -0.47 0.29 1.07 -0.75 4.13 4.27 3i4nG1 VAL 110 HB -1.26 -0.04 0.11 -0.04 2.12 0.89 3i4nG1 VAL 110 HG13 -0.32 0.10 -0.06 -0.04 0.97 0.65 3i4nG1 VAL 110 HG23 0.05 -0.01 -0.22 -0.04 0.95 0.73 3i4nG1 THR 111 H -0.49 0.18 0.11 -0.55 8.28 7.53 3i4nG1 THR 111 HA -0.58 0.24 0.62 -0.75 4.39 3.92 3i4nG1 THR 111 HB -0.17 0.06 -0.23 -0.04 4.32 3.94 3i4nG1 THR 111 HG23 -0.03 -0.09 0.02 -0.04 1.22 1.08 3i4nG1 LYS 112 H -0.19 0.60 0.24 -0.55 8.42 8.52 3i4nG1 LYS 112 HA -0.13 0.09 0.30 -0.75 4.32 3.83 3i4nG1 LYS 112 HB2 -0.51 -0.15 0.17 -0.04 1.87 1.34 3i4nG1 LYS 112 HB3 -0.53 0.02 -0.00 -0.04 1.79 1.24 3i4nG1 LYS 112 HG2 -0.04 0.03 -0.03 -0.04 1.46 1.38 3i4nG1 LYS 112 HG3 -0.10 -0.09 -0.02 -0.04 1.46 1.21 3i4nG1 LYS 112 HD2 -0.16 -0.08 0.05 -0.04 1.69 1.45 3i4nG1 LYS 112 HD3 -0.25 0.34 0.22 -0.04 1.68 1.95 3i4nG1 LYS 112 HE2 0.08 -0.09 0.12 -0.04 2.99 3.06 3i4nG1 LYS 112 HE3 0.03 -0.08 0.07 -0.04 2.99 2.97 3i4nG1 HIS 113 H -0.27 0.06 -0.26 -0.55 8.41 7.39 3i4nG1 HIS 113 HA -0.02 0.16 0.61 -0.75 4.63 4.63 3i4nG1 HIS 113 HB2 -0.03 -0.03 0.18 -0.04 3.26 3.35 3i4nG1 HIS 113 HB3 -0.02 0.01 0.12 -0.04 3.20 3.27 3i4nG1 HIS 113 HD2 0.01 -0.01 0.05 -0.04 6.97 6.97 3i4nG1 HIS 113 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 3i4nG1 LEU 114 H -0.08 0.07 0.10 -0.55 8.37 7.92 3i4nG1 LEU 114 HA -0.03 0.02 0.42 -0.75 4.35 4.00 3i4nG1 LEU 114 HB2 -0.13 -0.01 -0.39 -0.04 1.64 1.07 3i4nG1 LEU 114 HB3 -0.20 0.03 0.07 -0.04 1.64 1.51 3i4nG1 LEU 114 HG -0.07 -0.15 0.15 -0.04 1.64 1.53 3i4nG1 LEU 114 HD13 -0.03 0.01 0.11 -0.04 0.93 0.98 3i4nG1 LEU 114 HD23 -0.13 0.05 0.03 -0.04 0.89 0.80 3i4nG1 MET 115 H -0.05 0.10 0.33 -0.55 8.47 8.30 3i4nG1 MET 115 HA -0.01 -0.07 0.68 -0.75 4.52 4.37 3i4nG1 MET 115 HB2 0.04 0.02 0.14 -0.04 2.15 2.31 3i4nG1 MET 115 HB3 -0.07 -0.08 -0.05 -0.04 2.03 1.79 3i4nG1 MET 115 HG2 -0.12 0.16 0.17 -0.04 2.63 2.80 3i4nG1 MET 115 HG3 0.02 0.23 0.04 -0.04 2.56 2.81 3i4nG1 MET 115 HE3 -0.65 0.02 -0.28 -0.04 2.10 1.15 3i4nG1 PRO 116 HA 0.02 0.07 0.53 -0.51 4.44 4.56 3i4nG1 PRO 116 HB2 0.03 -0.14 0.05 -0.04 2.28 2.18 3i4nG1 PRO 116 HB3 0.02 0.09 0.14 -0.04 2.02 2.23 3i4nG1 PRO 116 HG2 0.06 0.01 0.01 -0.04 2.03 2.08 3i4nG1 PRO 116 HG3 0.04 0.06 0.05 -0.04 2.03 2.14 3i4nG1 PRO 116 HD2 0.06 0.10 0.15 -0.04 3.68 3.95 3i4nG1 PRO 116 HD3 0.03 0.27 0.05 -0.04 3.65 3.95 3i4nG1 GLN 117 H 0.03 0.06 0.20 -0.55 8.47 8.21 3i4nG1 GLN 117 HA 0.05 0.23 0.52 -0.75 4.36 4.40 3i4nG1 GLN 117 HB2 0.03 -0.12 0.15 -0.04 2.15 2.17 3i4nG1 GLN 117 HB3 0.04 0.04 0.04 -0.04 2.02 2.10 3i4nG1 GLN 117 HG2 0.03 0.02 0.06 -0.04 2.40 2.46 3i4nG1 GLN 117 HG3 0.04 0.08 0.06 -0.04 2.39 2.54 3i4nG1 GLN 117 HE21 0.01 0.01 0.06 -0.04 6.97 7.02 3i4nG1 GLN 117 HE22 0.02 0.02 0.05 -0.04 7.69 7.73 3i4nG1 ASP 118 H 0.03 0.04 0.07 -0.55 8.40 8.00 3i4nG1 ASP 118 HA 0.03 0.06 0.30 -0.75 4.63 4.26 3i4nG1 ASP 118 HB2 0.02 -0.09 0.11 -0.04 2.71 2.71 3i4nG1 ASP 118 HB3 0.02 0.02 0.14 -0.04 2.70 2.84 3i4nG1 LEU 119 H 0.06 -0.00 -1.18 -0.55 8.37 6.70 3i4nG1 LEU 119 HA 0.09 0.19 0.73 -0.75 4.35 4.60 3i4nG1 LEU 119 HB2 0.09 -0.22 -0.03 -0.04 1.64 1.44 3i4nG1 LEU 119 HB3 0.13 0.23 0.12 -0.04 1.64 2.08 3i4nG1 LEU 119 HG 0.33 0.10 -0.16 -0.04 1.64 1.87 3i4nG1 LEU 119 HD13 0.13 0.09 -0.31 -0.04 0.93 0.80 3i4nG1 LEU 119 HD23 0.17 -0.03 -0.05 -0.04 0.89 0.94 3i4nG1 THR 120 H 0.05 0.20 0.17 -0.55 8.28 8.15 3i4nG1 THR 120 HA 0.03 0.12 0.34 -0.75 4.39 4.13 3i4nG1 THR 120 HB -0.04 -0.14 0.15 -0.04 4.32 4.25 3i4nG1 THR 120 HG23 0.00 0.05 0.00 -0.04 1.22 1.24 3i4nG1 PHE 121 H -0.10 0.09 -0.01 -0.55 8.34 7.77 3i4nG1 PHE 121 HA -0.80 0.12 0.59 -0.75 4.62 3.77 3i4nG1 PHE 121 HB2 -1.03 0.19 0.11 -0.04 3.15 2.38 3i4nG1 PHE 121 HB3 -0.33 -0.09 0.01 -0.04 3.06 2.61 3i4nG1 PHE 121 HD2 -0.53 0.06 -0.01 -0.04 7.28 6.76 3i4nG1 PHE 121 HE2 -0.01 -0.03 -0.14 -0.04 7.38 7.16 3i4nG1 PHE 121 HZ -0.02 -0.08 -0.07 -0.04 7.32 7.10 3i4nG1 ASN 122 H -0.30 0.19 -0.11 -0.55 8.53 7.76 3i4nG1 ASN 122 HA -0.35 -0.01 0.50 -0.75 4.76 4.15 3i4nG1 ASN 122 HB2 -0.14 -0.05 -0.05 -0.04 2.88 2.60 3i4nG1 ASN 122 HB3 -0.17 -0.00 -0.03 -0.04 2.79 2.55 3i4nG1 ASN 122 HD21 -0.10 0.05 -0.09 -0.04 7.03 6.85 3i4nG1 ASN 122 HD22 -0.15 -0.02 -0.02 -0.04 7.74 7.52 3i4nG1 ALA 123 H -0.38 0.09 0.22 -0.55 8.40 7.79 3i4nG1 ALA 123 HA -0.50 0.16 0.62 -0.75 4.34 3.87 3i4nG1 ALA 123 HB3 -0.17 -0.00 0.14 -0.04 1.41 1.33 3i4nG1 GLY 124 H -0.14 0.05 0.04 -0.55 8.43 7.84 3i4nG1 GLY 124 HA2 -0.06 0.14 0.42 -0.51 4.01 4.01 3i4nG1 GLY 124 HA3 -0.06 -0.01 0.36 -0.51 4.01 3.79 3i4nG1 SER 125 H -0.09 0.64 -0.65 -0.55 8.46 7.81 3i4nG1 SER 125 HA -0.04 0.12 0.80 -0.75 4.49 4.62 3i4nG1 SER 125 HB2 -0.02 0.27 -0.15 -0.04 3.95 4.01 3i4nG1 SER 125 HB3 -0.08 -0.14 -0.22 -0.04 3.93 3.44 3i4nG1 ASN 126 H -0.01 0.20 -0.03 -0.55 8.53 8.14 3i4nG1 ASN 126 HA 0.01 0.12 0.82 -0.75 4.76 4.96 3i4nG1 ASN 126 HB2 -0.00 -0.01 0.11 -0.04 2.88 2.93 3i4nG1 ASN 126 HB3 0.01 0.00 0.02 -0.04 2.79 2.78 3i4nG1 ASN 126 HD21 0.00 -0.01 -0.08 -0.04 7.03 6.90 3i4nG1 ASN 126 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 3i4nG1 PRO 127 HA 0.03 0.11 0.38 -0.51 4.44 4.45 3i4nG1 PRO 127 HB2 0.04 0.10 0.06 -0.04 2.28 2.45 3i4nG1 PRO 127 HB3 0.03 -0.00 0.13 -0.04 2.02 2.13 3i4nG1 PRO 127 HG2 0.03 0.01 0.02 -0.04 2.03 2.04 3i4nG1 PRO 127 HG3 0.02 -0.03 0.10 -0.04 2.03 2.08 3i4nG1 PRO 127 HD2 0.01 0.11 0.43 -0.04 3.68 4.19 3i4nG1 PRO 127 HD3 0.01 0.06 0.12 -0.04 3.65 3.81 3i4nG1 PRO 128 HA 0.03 0.07 0.47 -0.51 4.44 4.51 3i4nG1 PRO 128 HB2 0.18 0.03 0.13 -0.04 2.28 2.58 3i4nG1 PRO 128 HB3 0.20 0.04 0.17 -0.04 2.02 2.39 3i4nG1 PRO 128 HG2 0.10 -0.03 0.19 -0.04 2.03 2.25 3i4nG1 PRO 128 HG3 0.07 0.11 0.23 -0.04 2.03 2.39 3i4nG1 PRO 128 HD2 0.07 0.04 0.24 -0.04 3.68 3.99 3i4nG1 PRO 128 HD3 0.05 0.04 0.29 -0.04 3.65 3.98 3i4nG1 SER 129 H 0.01 0.29 0.23 -0.55 8.46 8.45 3i4nG1 SER 129 HA 0.24 0.26 0.86 -0.75 4.49 5.10 3i4nG1 SER 129 HB2 0.09 -0.03 0.09 -0.04 3.95 4.05 3i4nG1 SER 129 HB3 0.06 0.10 -0.26 -0.04 3.93 3.79 3i4nG1 TYR 130 H 0.24 0.55 0.23 -0.55 8.29 8.76 3i4nG1 TYR 130 HA 0.17 -0.03 0.64 -0.75 4.56 4.58 3i4nG1 TYR 130 HB2 0.19 -0.04 -0.00 -0.04 3.06 3.17 3i4nG1 TYR 130 HB3 0.18 0.07 -0.13 -0.04 2.98 3.06 3i4nG1 TYR 130 HD2 0.26 0.01 -0.37 -0.04 7.15 7.01 3i4nG1 TYR 130 HE2 0.03 0.04 -0.14 -0.04 6.85 6.74 3i4nG1 GLN 131 H 0.03 -0.00 -0.09 -0.55 8.47 7.86 3i4nG1 GLN 131 HA 0.06 0.38 1.11 -0.75 4.36 5.16 3i4nG1 GLN 131 HB2 -0.01 -0.10 0.04 -0.04 2.15 2.04 3i4nG1 GLN 131 HB3 0.01 0.05 0.21 -0.04 2.02 2.25 3i4nG1 GLN 131 HG2 0.01 0.09 -0.01 -0.04 2.40 2.45 3i4nG1 GLN 131 HG3 -0.01 -0.14 -0.19 -0.04 2.39 2.00 3i4nG1 GLN 131 HE21 -0.04 0.02 -0.06 -0.04 6.97 6.85 3i4nG1 GLN 131 HE22 -0.06 -0.08 -0.09 -0.04 7.69 7.42 3i4nG1 SER 132 H 0.03 0.46 0.30 -0.55 8.46 8.69 3i4nG1 SER 132 HA 0.03 0.31 0.49 -0.75 4.49 4.57 3i4nG1 SER 132 HB2 0.06 0.22 -0.26 -0.04 3.95 3.93 3i4nG1 SER 132 HB3 0.04 -0.13 -0.13 -0.04 3.93 3.67 3i4nG1 SER 133 H 0.02 0.14 0.10 -0.55 8.46 8.16 3i4nG1 SER 133 HA 0.01 0.08 0.41 -0.75 4.49 4.23 3i4nG1 SER 133 HB2 0.01 -0.11 0.17 -0.04 3.95 3.97 3i4nG1 SER 133 HB3 0.00 0.06 0.05 -0.04 3.93 4.00 3i4nG1 GLU 134 H 0.01 0.05 -0.10 -0.55 8.60 8.02 3i4nG1 GLU 134 HA 0.00 0.28 0.85 -0.75 4.29 4.66 3i4nG1 GLU 134 HB2 0.00 0.03 0.17 -0.04 2.09 2.25 3i4nG1 GLU 134 HB3 0.00 0.02 -0.06 -0.04 1.99 1.91 3i4nG1 GLU 134 HG2 0.00 -0.07 -0.01 -0.04 2.34 2.21 3i4nG1 GLU 134 HG3 0.00 0.03 -0.12 -0.04 2.34 2.21 3i4nG1 ASP 135 H 0.02 0.16 -0.39 -0.55 8.40 7.64 3i4nG1 ASP 135 HA 0.01 0.23 0.93 -0.75 4.63 5.04 3i4nG1 ASP 135 HB2 0.03 -0.07 -0.13 -0.04 2.71 2.50 3i4nG1 ASP 135 HB3 0.02 0.07 -0.14 -0.04 2.70 2.62 3i4nG1 VAL 136 H 0.01 0.25 0.06 -0.55 8.24 8.01 3i4nG1 VAL 136 HA 0.04 0.19 0.88 -0.75 4.13 4.48 3i4nG1 VAL 136 HB 0.01 -0.01 0.09 -0.04 2.12 2.16 3i4nG1 VAL 136 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.78 3i4nG1 VAL 136 HG23 0.01 -0.00 -0.27 -0.04 0.95 0.64 3i4nG1 ILE 137 H 0.08 0.70 0.24 -0.55 8.25 8.72 3i4nG1 ILE 137 HA -0.05 0.15 0.95 -0.75 4.18 4.48 3i4nG1 ILE 137 HB 0.01 -0.03 0.01 -0.04 1.89 1.84 3i4nG1 ILE 137 HG12 -0.05 -0.01 -0.24 -0.04 1.49 1.15 3i4nG1 ILE 137 HG13 0.05 0.02 -0.19 -0.04 1.21 1.05 3i4nG1 ILE 137 HG23 -0.43 0.03 -0.11 -0.04 0.93 0.38 3i4nG1 ILE 137 HD13 0.04 -0.00 -0.14 -0.04 0.88 0.73 3i4nG1 THR 138 H -0.06 0.23 0.06 -0.55 8.28 7.96 3i4nG1 THR 138 HA 0.06 0.20 0.45 -0.75 4.39 4.35 3i4nG1 THR 138 HB 0.01 -0.12 -0.10 -0.04 4.32 4.07 3i4nG1 THR 138 HG23 0.05 -0.16 0.04 -0.04 1.22 1.11 3i4nG1 ILE 139 H 0.03 0.15 0.05 -0.55 8.25 7.93 3i4nG1 ILE 139 HA 0.03 0.25 0.27 -0.75 4.18 3.98 3i4nG1 ILE 139 HB 0.01 -0.32 0.19 -0.04 1.89 1.74 3i4nG1 ILE 139 HG12 0.04 0.07 0.11 -0.04 1.49 1.66 3i4nG1 ILE 139 HG13 0.03 -0.02 0.13 -0.04 1.21 1.31 3i4nG1 ILE 139 HG23 0.02 0.03 -0.08 -0.04 0.93 0.86 3i4nG1 ILE 139 HD13 0.02 -0.01 0.06 -0.04 0.88 0.91 3i4nG1 LYS 140 H 0.00 -0.03 -0.00 -0.55 8.42 7.83 3i4nG1 LYS 140 HA -0.01 0.18 0.51 -0.75 4.32 4.26 3i4nG1 LYS 140 HB2 -0.01 -0.09 0.10 -0.04 1.87 1.83 3i4nG1 LYS 140 HB3 -0.01 0.00 0.02 -0.04 1.79 1.76 3i4nG1 LYS 140 HG2 0.00 -0.06 0.09 -0.04 1.46 1.46 3i4nG1 LYS 140 HG3 0.00 -0.00 0.04 -0.04 1.46 1.45 3i4nG1 LYS 140 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 3i4nG1 LYS 140 HD3 0.01 0.08 -0.07 -0.04 1.68 1.65 3i4nG1 LYS 140 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 3i4nG1 LYS 140 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 3i4nG1 SER 141 H -0.02 -0.05 -0.08 -0.55 8.46 7.76 3i4nG1 SER 141 HA -0.03 -0.08 0.40 -0.75 4.49 4.02 3i4nG1 SER 141 HB2 -0.07 0.10 0.06 -0.04 3.95 3.99 3i4nG1 SER 141 HB3 -0.04 0.01 0.14 -0.04 3.93 4.01 3i4nG1 ARG 142 H -0.03 -0.02 0.18 -0.55 8.46 8.04 3i4nG1 ARG 142 HA -0.04 0.15 0.70 -0.75 4.34 4.40 3i4nG1 ARG 142 HB2 -0.02 -0.09 0.09 -0.04 1.90 1.84 3i4nG1 ARG 142 HB3 -0.02 0.08 0.07 -0.04 1.80 1.88 3i4nG1 ARG 142 HG2 -0.02 0.08 0.04 -0.04 1.67 1.74 3i4nG1 ARG 142 HG3 -0.02 -0.07 0.09 -0.04 1.67 1.63 3i4nG1 ARG 142 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.13 3i4nG1 ARG 142 HD3 -0.02 0.05 -0.01 -0.04 3.22 3.20 3i4nG1 ILE 143 H -0.03 0.67 0.42 -0.55 8.25 8.75 3i4nG1 ILE 143 HA -0.04 0.19 0.94 -0.75 4.18 4.51 3i4nG1 ILE 143 HB -0.06 -0.03 -0.04 -0.04 1.89 1.71 3i4nG1 ILE 143 HG12 -0.16 0.02 -0.22 -0.04 1.49 1.09 3i4nG1 ILE 143 HG13 -0.19 0.20 -0.40 -0.04 1.21 0.78 3i4nG1 ILE 143 HG23 0.00 0.02 -0.12 -0.04 0.93 0.79 3i4nG1 ILE 143 HD13 -0.61 -0.04 -0.16 -0.04 0.88 0.03 3i4nG1 ARG 144 H 0.01 0.65 0.24 -0.55 8.46 8.80 3i4nG1 ARG 144 HA 0.02 0.01 0.81 -0.75 4.34 4.43 3i4nG1 ARG 144 HB2 0.01 -0.01 -0.13 -0.04 1.90 1.73 3i4nG1 ARG 144 HB3 0.02 0.05 0.03 -0.04 1.80 1.86 3i4nG1 ARG 144 HG2 0.04 -0.02 -0.36 -0.04 1.67 1.29 3i4nG1 ARG 144 HG3 0.02 -0.05 -0.21 -0.04 1.67 1.39 3i4nG1 ARG 144 HD2 0.04 0.08 -0.03 -0.04 3.22 3.27 3i4nG1 ARG 144 HD3 0.04 0.03 -0.07 -0.04 3.22 3.18 3i4nG1 VAL 145 H 0.04 0.65 0.27 -0.55 8.24 8.64 3i4nG1 VAL 145 HA 0.05 0.23 1.06 -0.75 4.13 4.72 3i4nG1 VAL 145 HB 0.06 0.03 -0.12 -0.04 2.12 2.05 3i4nG1 VAL 145 HG13 0.04 0.02 -0.22 -0.04 0.97 0.77 3i4nG1 VAL 145 HG23 0.10 -0.00 -0.29 -0.04 0.95 0.72 3i4nG1 LYS 146 H 0.04 0.38 0.24 -0.55 8.42 8.53 3i4nG1 LYS 146 HA 0.04 0.18 0.73 -0.75 4.32 4.51 3i4nG1 LYS 146 HB2 0.04 0.03 0.06 -0.04 1.87 1.95 3i4nG1 LYS 146 HB3 0.03 -0.06 0.27 -0.04 1.79 1.99 3i4nG1 LYS 146 HG2 0.03 -0.03 -0.26 -0.04 1.46 1.16 3i4nG1 LYS 146 HG3 0.04 0.17 -0.03 -0.04 1.46 1.60 3i4nG1 LYS 146 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 3i4nG1 LYS 146 HD3 0.03 -0.08 -0.02 -0.04 1.68 1.57 3i4nG1 LYS 146 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.94 3i4nG1 LYS 146 HE3 0.03 0.07 0.00 -0.04 2.99 3.05 3i4nG1 ILE 147 H 0.06 0.63 0.04 -0.55 8.25 8.43 3i4nG1 ILE 147 HA 0.05 -0.03 0.34 -0.75 4.18 3.79 3i4nG1 ILE 147 HB 0.09 0.17 0.24 -0.04 1.89 2.34 3i4nG1 ILE 147 HG12 0.08 -0.09 -0.10 -0.04 1.49 1.33 3i4nG1 ILE 147 HG13 0.07 0.13 0.11 -0.04 1.21 1.49 3i4nG1 ILE 147 HG23 0.06 -0.06 -0.28 -0.04 0.93 0.61 3i4nG1 ILE 147 HD13 0.13 -0.04 -0.03 -0.04 0.88 0.89 3i4nG1 GLU 148 H 0.02 0.37 0.69 -0.55 8.60 9.14 3i4nG1 GLU 148 HA 0.03 0.02 0.53 -0.75 4.29 4.11 3i4nG1 GLU 148 HB2 0.00 0.14 0.11 -0.04 2.09 2.30 3i4nG1 GLU 148 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.91 3i4nG1 GLU 148 HG2 0.01 0.06 0.18 -0.04 2.34 2.54 3i4nG1 GLU 148 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 3i4nG1 GLY 149 H 0.03 0.38 0.24 -0.55 8.43 8.54 3i4nG1 GLY 149 HA2 0.02 0.12 0.73 -0.51 4.01 4.37 3i4nG1 GLY 149 HA3 0.02 0.03 0.29 -0.51 4.01 3.84 3i4nG1 CYS 150 H 0.00 0.18 0.12 -0.55 8.50 8.25 3i4nG1 CYS 150 HA 0.01 0.24 1.04 -0.75 4.58 5.12 3i4nG1 CYS 150 HB2 -0.06 -0.03 0.03 -0.04 2.97 2.87 3i4nG1 CYS 150 HB3 -0.06 0.08 -0.11 -0.04 2.97 2.83 3i4nG1 ILE 151 H 0.03 0.72 0.03 -0.55 8.25 8.49 3i4nG1 ILE 151 HA 0.01 0.13 0.86 -0.75 4.18 4.43 3i4nG1 ILE 151 HB 0.06 -0.05 0.03 -0.04 1.89 1.89 3i4nG1 ILE 151 HG12 0.02 0.07 -0.34 -0.04 1.49 1.20 3i4nG1 ILE 151 HG13 0.04 -0.05 -0.41 -0.04 1.21 0.75 3i4nG1 ILE 151 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 3i4nG1 ILE 151 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.73 3i4nG1 SER 152 H -0.01 0.14 0.07 -0.55 8.46 8.11 3i4nG1 SER 152 HA 0.02 0.05 0.64 -0.75 4.49 4.45 3i4nG1 SER 152 HB2 -0.02 -0.01 -0.00 -0.04 3.95 3.88 3i4nG1 SER 152 HB3 -0.04 0.03 0.07 -0.04 3.93 3.95 3i4nG1 GLN 153 H 0.03 0.39 0.19 -0.55 8.47 8.53 3i4nG1 GLN 153 HA 0.01 0.10 0.71 -0.75 4.36 4.43 3i4nG1 GLN 153 HB2 0.04 0.04 -0.12 -0.04 2.15 2.07 3i4nG1 GLN 153 HB3 0.08 0.16 0.07 -0.04 2.02 2.30 3i4nG1 GLN 153 HG2 0.03 -0.01 -0.07 -0.04 2.40 2.30 3i4nG1 GLN 153 HG3 0.01 -0.05 0.11 -0.04 2.39 2.42 3i4nG1 GLN 153 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.90 3i4nG1 GLN 153 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 3i4nG1 VAL 154 H 0.00 0.10 0.11 -0.55 8.24 7.91 3i4nG1 VAL 154 HA -0.01 0.03 0.34 -0.75 4.13 3.73 3i4nG1 VAL 154 HB -0.00 -0.02 -0.00 -0.04 2.12 2.05 3i4nG1 VAL 154 HG13 -0.01 0.04 0.05 -0.04 0.97 1.01 3i4nG1 VAL 154 HG23 0.01 0.00 0.05 -0.04 0.95 0.97 3i4nG1 SER 155 H -0.04 0.11 -0.01 -0.55 8.46 7.97 3i4nG1 SER 155 HA -0.12 0.27 0.83 -0.75 4.49 4.72 3i4nG1 SER 155 HB2 -0.15 0.02 0.11 -0.04 3.95 3.90 3i4nG1 SER 155 HB3 -0.07 -0.04 0.05 -0.04 3.93 3.83 3i4nG1 SER 156 H -0.05 0.69 -0.28 -0.55 8.46 8.27 3i4nG1 SER 156 HA -0.05 0.10 0.41 -0.75 4.49 4.20 3i4nG1 SER 156 HB2 0.06 0.03 -0.00 -0.04 3.95 3.99 3i4nG1 SER 156 HB3 0.01 0.14 -0.15 -0.04 3.93 3.89 3i4nG1 ILE 157 H 0.60 0.21 -0.00 -0.55 8.25 8.51 3i4nG1 ILE 157 HA 0.06 0.06 0.91 -0.75 4.18 4.45 3i4nG1 ILE 157 HB 0.06 0.01 0.14 -0.04 1.89 2.07 3i4nG1 ILE 157 HG12 0.00 -0.08 -0.08 -0.04 1.49 1.29 3i4nG1 ILE 157 HG13 0.06 -0.03 -0.22 -0.04 1.21 0.98 3i4nG1 ILE 157 HG23 -0.09 0.01 -0.18 -0.04 0.93 0.63 3i4nG1 ILE 157 HD13 -0.06 -0.01 -0.14 -0.04 0.88 0.63 3i4nG1 HIS 158 H 0.15 0.32 0.20 -0.55 8.41 8.54 3i4nG1 HIS 158 HA 0.03 0.14 0.56 -0.75 4.63 4.61 3i4nG1 HIS 158 HB2 0.02 0.08 0.16 -0.04 3.26 3.48 3i4nG1 HIS 158 HB3 0.03 -0.04 0.13 -0.04 3.20 3.28 3i4nG1 HIS 158 HD2 0.05 0.13 0.12 -0.04 6.97 7.22 3i4nG1 HIS 158 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.67 3i4nG1 ALA 159 H 0.23 0.37 0.36 -0.55 8.40 8.82 3i4nG1 ALA 159 HA 0.08 0.10 0.61 -0.75 4.34 4.37 3i4nG1 ALA 159 HB3 0.04 0.02 -0.08 -0.04 1.41 1.35 3i4nG1 ILE 160 H 0.05 0.53 0.40 -0.55 8.25 8.68 3i4nG1 ILE 160 HA 0.07 0.22 1.18 -0.75 4.18 4.89 3i4nG1 ILE 160 HB 0.01 -0.08 0.14 -0.04 1.89 1.92 3i4nG1 ILE 160 HG12 0.13 0.05 -0.09 -0.04 1.49 1.54 3i4nG1 ILE 160 HG13 0.08 -0.10 -0.29 -0.04 1.21 0.86 3i4nG1 ILE 160 HG23 -0.08 0.05 0.04 -0.04 0.93 0.89 3i4nG1 ILE 160 HD13 0.04 -0.00 -0.06 -0.04 0.88 0.81 3i4nG1 GLY 161 H -0.05 0.76 0.32 -0.55 8.43 8.91 3i4nG1 GLY 161 HA2 0.00 0.01 1.17 -0.51 4.01 4.68 3i4nG1 GLY 161 HA3 0.01 0.00 0.20 -0.51 4.01 3.71 3i4nG1 SER 162 H 0.00 0.44 0.39 -0.55 8.46 8.74 3i4nG1 SER 162 HA -0.06 0.26 1.09 -0.75 4.49 5.03 3i4nG1 SER 162 HB2 -0.02 0.00 0.20 -0.04 3.95 4.09 3i4nG1 SER 162 HB3 -0.03 0.02 0.03 -0.04 3.93 3.91 3i4nG1 ILE 163 H -0.01 0.47 0.35 -0.55 8.25 8.50 3i4nG1 ILE 163 HA 0.04 0.17 0.89 -0.75 4.18 4.52 3i4nG1 ILE 163 HB 0.06 0.01 0.12 -0.04 1.89 2.04 3i4nG1 ILE 163 HG12 0.03 0.03 0.07 -0.04 1.49 1.57 3i4nG1 ILE 163 HG13 0.05 -0.01 -0.05 -0.04 1.21 1.16 3i4nG1 ILE 163 HG23 0.11 0.03 -0.13 -0.04 0.93 0.90 3i4nG1 ILE 163 HD13 0.28 0.01 -0.04 -0.04 0.88 1.09 3i4nG1 LYS 164 H 0.01 0.18 0.05 -0.55 8.42 8.10 3i4nG1 LYS 164 HA 0.01 0.14 0.58 -0.75 4.32 4.30 3i4nG1 LYS 164 HB2 0.00 -0.02 -0.37 -0.04 1.87 1.45 3i4nG1 LYS 164 HB3 0.00 0.01 -0.11 -0.04 1.79 1.66 3i4nG1 LYS 164 HG2 0.01 -0.01 0.09 -0.04 1.46 1.51 3i4nG1 LYS 164 HG3 0.01 -0.06 -0.28 -0.04 1.46 1.09 3i4nG1 LYS 164 HD2 0.02 -0.05 -0.06 -0.04 1.69 1.56 3i4nG1 LYS 164 HD3 0.01 0.10 -0.17 -0.04 1.68 1.58 3i4nG1 LYS 164 HE2 0.01 0.01 -0.12 -0.04 2.99 2.85 3i4nG1 LYS 164 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 3i4nG1 GLU 165 H 0.02 0.02 -0.58 -0.55 8.60 7.52 3i4nG1 GLU 165 HA 0.02 0.16 0.73 -0.75 4.29 4.45 3i4nG1 GLU 165 HB2 0.05 0.12 -0.07 -0.04 2.09 2.15 3i4nG1 GLU 165 HB3 0.04 -0.06 0.12 -0.04 1.99 2.05 3i4nG1 GLU 165 HG2 0.02 -0.11 -0.16 -0.04 2.34 2.05 3i4nG1 GLU 165 HG3 0.03 0.06 -0.04 -0.04 2.34 2.34 3i4nG1 ASP 166 H 0.06 0.10 0.11 -0.55 8.40 8.12 3i4nG1 ASP 166 HA -0.06 0.15 0.63 -0.75 4.63 4.59 3i4nG1 ASP 166 HB2 0.17 0.01 0.08 -0.04 2.71 2.92 3i4nG1 ASP 166 HB3 -0.13 0.01 0.05 -0.04 2.70 2.58 3i4nG1 TYR 167 H -0.33 0.13 0.16 -0.55 8.29 7.70 3i4nG1 TYR 167 HA 0.01 0.01 0.31 -0.75 4.56 4.13 3i4nG1 TYR 167 HB2 0.01 0.18 -0.09 -0.04 3.06 3.12 3i4nG1 TYR 167 HB3 0.00 0.00 0.16 -0.04 2.98 3.10 3i4nG1 TYR 167 HD2 0.00 0.02 -0.16 -0.04 7.15 6.97 3i4nG1 TYR 167 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 3i4nG1 LEU 168 H 0.03 0.09 -0.57 -0.55 8.37 7.38 3i4nG1 LEU 168 HA 0.06 0.22 0.85 -0.75 4.35 4.71 3i4nG1 LEU 168 HB2 0.04 0.02 -0.22 -0.04 1.64 1.44 3i4nG1 LEU 168 HB3 0.04 -0.03 0.13 -0.04 1.64 1.75 3i4nG1 LEU 168 HG 0.07 0.11 -0.27 -0.04 1.64 1.51 3i4nG1 LEU 168 HD13 0.04 -0.01 0.04 -0.04 0.93 0.96 3i4nG1 LEU 168 HD23 0.05 0.06 -0.16 -0.04 0.89 0.79 3i4nG1 GLY 169 H 0.04 0.54 0.30 -0.55 8.43 8.76 3i4nG1 GLY 169 HA2 0.04 -0.04 0.36 -0.51 4.01 3.87 3i4nG1 GLY 169 HA3 0.02 0.14 1.03 -0.51 4.01 4.70 3i4nG1 ALA 170 H -0.00 0.08 0.10 -0.55 8.40 8.03 3i4nG1 ALA 170 HA -0.04 0.24 0.64 -0.75 4.34 4.42 3i4nG1 ALA 170 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 3i4nG1 ILE 171 H -0.02 0.36 0.03 -0.55 8.25 8.07 3i4nG1 ILE 171 HA 0.00 0.20 0.49 -0.75 4.18 4.12 3i4nG1 ILE 171 HB -0.00 -0.02 -0.05 -0.04 1.89 1.78 3i4nG1 ILE 171 HG12 -0.02 0.06 -0.43 -0.04 1.49 1.06 3i4nG1 ILE 171 HG13 -0.01 -0.05 -0.12 -0.04 1.21 0.99 3i4nG1 ILE 171 HG23 0.01 0.03 -0.35 -0.04 0.93 0.58 3i4nG1 ILE 171 HD13 -0.01 0.01 -0.28 -0.04 0.88 0.55