============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 9 1.040 17.538 -34.575 -10.867 -99.200 -91.000 TRP6 9 1.020 17.437 -34.766 -13.207 -99.200 -91.000 TYR 15 0.840 31.615 -16.657 -11.502 -99.200 -91.000 PHE 20 1.000 15.165 -12.703 -22.923 -99.200 -91.000 HIS 23 0.900 19.767 -12.839 -10.767 -99.200 -91.000 HIS 37 0.900 8.876 -32.757 2.245 -99.200 -91.000 TYR 43 0.840 29.215 -31.661 -2.947 -99.200 -91.000 TYR 44 0.840 31.500 -23.476 -1.897 -99.200 -91.000 TYR 53 0.840 22.566 -23.731 0.988 -99.200 -91.000 HIS 64 0.900 11.678 -21.404 -13.113 -99.200 -91.000 PHE 67 1.000 22.650 -23.105 -7.778 -99.200 -91.000 HIS 78 0.900 26.988 -12.658 -4.840 -99.200 -91.000 PHE 82 1.000 27.589 -22.175 -7.016 -99.200 -91.000 HIS 96 0.900 22.690 -26.768 -15.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ii8A1 SER 1 HA 0.00 -0.04 0.18 -0.75 4.49 3.88 2ii8A1 SER 1 HB2 0.00 -0.07 0.13 -0.04 3.95 3.98 2ii8A1 SER 1 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90 2ii8A1 LEU 2 H 0.01 0.13 0.08 -0.55 8.37 8.04 2ii8A1 LEU 2 HA 0.01 0.02 0.43 -0.75 4.35 4.06 2ii8A1 LEU 2 HB2 0.01 -0.02 0.11 -0.04 1.64 1.70 2ii8A1 LEU 2 HB3 0.01 0.14 0.06 -0.04 1.64 1.81 2ii8A1 LEU 2 HG 0.02 -0.04 -0.20 -0.04 1.64 1.37 2ii8A1 LEU 2 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.87 2ii8A1 LEU 2 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 2ii8A1 SER 3 H 0.01 0.19 0.14 -0.55 8.46 8.25 2ii8A1 SER 3 HA 0.02 0.15 0.78 -0.75 4.49 4.69 2ii8A1 SER 3 HB2 0.01 0.08 0.03 -0.04 3.95 4.03 2ii8A1 SER 3 HB3 0.02 -0.03 0.13 -0.04 3.93 4.00 2ii8A1 ILE 4 H 0.04 0.27 -0.06 -0.55 8.25 7.95 2ii8A1 ILE 4 HA 0.05 0.23 0.99 -0.75 4.18 4.69 2ii8A1 ILE 4 HB 0.05 -0.03 -0.13 -0.04 1.89 1.74 2ii8A1 ILE 4 HG12 0.03 0.06 -0.24 -0.04 1.49 1.29 2ii8A1 ILE 4 HG13 0.03 -0.09 -0.38 -0.04 1.21 0.72 2ii8A1 ILE 4 HG23 0.06 0.00 -0.03 -0.04 0.93 0.92 2ii8A1 ILE 4 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.77 2ii8A1 GLY 5 H 0.10 0.17 0.11 -0.55 8.43 8.26 2ii8A1 GLY 5 HA2 0.31 -0.01 0.29 -0.51 4.01 4.08 2ii8A1 GLY 5 HA3 0.29 0.26 0.48 -0.51 4.01 4.54 2ii8A1 ARG 6 H 0.51 0.69 0.40 -0.55 8.46 9.51 2ii8A1 ARG 6 HA 0.03 0.15 0.63 -0.75 4.34 4.39 2ii8A1 ARG 6 HB2 -0.23 -0.12 0.19 -0.04 1.90 1.70 2ii8A1 ARG 6 HB3 -0.18 0.12 -0.08 -0.04 1.80 1.61 2ii8A1 ARG 6 HG2 -0.69 -0.07 -0.01 -0.04 1.67 0.86 2ii8A1 ARG 6 HG3 -1.13 0.04 -0.14 -0.04 1.67 0.40 2ii8A1 ARG 6 HD2 -0.48 -0.01 0.05 -0.04 3.22 2.74 2ii8A1 ARG 6 HD3 -0.57 -0.03 -0.02 -0.04 3.22 2.56 2ii8A1 THR 7 H -0.04 0.16 0.14 -0.55 8.28 8.00 2ii8A1 THR 7 HA 0.12 0.19 0.36 -0.75 4.39 4.31 2ii8A1 THR 7 HB 0.05 0.25 0.16 -0.04 4.32 4.74 2ii8A1 THR 7 HG23 0.03 -0.02 -0.40 -0.04 1.22 0.79 2ii8A1 CYS 8 H -0.16 0.06 -0.22 -0.55 8.50 7.62 2ii8A1 CYS 8 HA 0.11 0.35 0.94 -0.75 4.58 5.23 2ii8A1 CYS 8 HB2 0.00 0.03 -0.16 -0.04 2.97 2.80 2ii8A1 CYS 8 HB3 -0.08 -0.06 0.05 -0.04 2.97 2.84 2ii8A1 TRP 9 H 0.29 0.72 0.33 -0.55 7.97 8.76 2ii8A1 TRP 9 HA 0.01 0.15 0.90 -0.75 4.62 4.92 2ii8A1 TRP 9 HB2 0.03 -0.01 0.05 -0.04 3.23 3.25 2ii8A1 TRP 9 HB3 0.02 0.02 -0.04 -0.04 3.23 3.19 2ii8A1 TRP 9 HD1 0.02 0.09 -0.31 -0.04 7.22 6.97 2ii8A1 TRP 9 HE1 0.01 0.34 0.11 -0.04 10.20 10.61 2ii8A1 TRP 9 HE3 0.03 0.02 0.09 -0.04 7.59 7.68 2ii8A1 TRP 9 HZ2 0.01 -0.00 0.29 -0.04 7.44 7.69 2ii8A1 TRP 9 HZ3 0.02 0.01 0.11 -0.04 7.13 7.22 2ii8A1 TRP 9 HH2 0.01 -0.01 0.11 -0.04 7.19 7.25 2ii8A1 ALA 10 H 0.14 0.23 0.18 -0.55 8.40 8.40 2ii8A1 ALA 10 HA 0.10 0.27 1.09 -0.75 4.34 5.05 2ii8A1 ALA 10 HB3 -0.01 0.00 0.01 -0.04 1.41 1.38 2ii8A1 ILE 11 H 0.05 0.85 0.33 -0.55 8.25 8.92 2ii8A1 ILE 11 HA -0.09 0.11 0.91 -0.75 4.18 4.36 2ii8A1 ILE 11 HB -0.03 -0.01 0.19 -0.04 1.89 1.99 2ii8A1 ILE 11 HG12 -0.06 0.05 -0.11 -0.04 1.49 1.33 2ii8A1 ILE 11 HG13 0.07 -0.04 -0.33 -0.04 1.21 0.87 2ii8A1 ILE 11 HG23 -0.62 0.01 0.01 -0.04 0.93 0.29 2ii8A1 ILE 11 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.75 2ii8A1 ALA 12 H -0.08 0.16 0.11 -0.55 8.40 8.05 2ii8A1 ALA 12 HA -0.08 0.08 0.33 -0.75 4.34 3.91 2ii8A1 ALA 12 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 2ii8A1 GLU 13 H -0.17 0.03 -0.14 -0.55 8.60 7.77 2ii8A1 GLU 13 HA -0.19 0.27 1.01 -0.75 4.29 4.63 2ii8A1 GLU 13 HB2 -0.08 0.01 -0.04 -0.04 2.09 1.93 2ii8A1 GLU 13 HB3 -0.07 -0.06 0.05 -0.04 1.99 1.86 2ii8A1 GLU 13 HG2 -0.07 -0.02 -0.04 -0.04 2.34 2.18 2ii8A1 GLU 13 HG3 -0.09 -0.03 -0.18 -0.04 2.34 2.00 2ii8A1 GLY 14 H -0.41 0.30 0.27 -0.55 8.43 8.04 2ii8A1 GLY 14 HA2 -0.54 -0.03 0.34 -0.51 4.01 3.27 2ii8A1 GLY 14 HA3 -1.73 0.07 0.32 -0.51 4.01 2.16 2ii8A1 TYR 15 H -0.23 0.19 0.06 -0.55 8.29 7.76 2ii8A1 TYR 15 HA -0.03 0.33 0.62 -0.75 4.56 4.72 2ii8A1 TYR 15 HB2 -0.15 0.10 -0.19 -0.04 3.06 2.78 2ii8A1 TYR 15 HB3 -0.10 -0.04 -0.06 -0.04 2.98 2.75 2ii8A1 TYR 15 HD2 -0.00 0.02 -0.30 -0.04 7.15 6.83 2ii8A1 TYR 15 HE2 0.03 0.02 -0.21 -0.04 6.85 6.64 2ii8A1 ILE 16 H -0.17 0.30 0.13 -0.55 8.25 7.97 2ii8A1 ILE 16 HA -0.10 0.17 0.99 -0.75 4.18 4.48 2ii8A1 ILE 16 HB -0.37 0.05 0.17 -0.04 1.89 1.69 2ii8A1 ILE 16 HG12 0.03 -0.11 0.01 -0.04 1.49 1.37 2ii8A1 ILE 16 HG13 0.17 -0.09 -0.17 -0.04 1.21 1.09 2ii8A1 ILE 16 HG23 -0.49 0.03 -0.01 -0.04 0.93 0.42 2ii8A1 ILE 16 HD13 -0.17 0.04 -0.18 -0.04 0.88 0.53 2ii8A1 PRO 17 HA -0.10 0.09 0.20 -0.51 4.44 4.13 2ii8A1 PRO 17 HB2 0.07 0.05 0.09 -0.04 2.28 2.45 2ii8A1 PRO 17 HB3 0.20 0.05 0.06 -0.04 2.02 2.28 2ii8A1 PRO 17 HG2 -0.02 0.02 0.11 -0.04 2.03 2.10 2ii8A1 PRO 17 HG3 0.03 0.11 0.11 -0.04 2.03 2.25 2ii8A1 PRO 17 HD2 -0.06 0.04 0.28 -0.04 3.68 3.89 2ii8A1 PRO 17 HD3 0.04 0.26 0.17 -0.04 3.65 4.09 2ii8A1 PRO 25 HA -0.01 -0.03 0.21 -0.51 4.44 4.10 2ii8A1 PRO 25 HB2 -0.05 -0.00 -0.02 -0.04 2.28 2.17 2ii8A1 PRO 25 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.98 2ii8A1 PRO 25 HG2 -0.03 -0.00 0.03 -0.04 2.03 1.98 2ii8A1 PRO 25 HG3 -0.02 -0.00 0.03 -0.04 2.03 2.00 2ii8A1 PRO 25 HD2 -0.04 -0.00 0.03 -0.04 3.68 3.63 2ii8A1 PRO 25 HD3 -0.02 0.00 0.03 -0.04 3.65 3.62 2ii8A1 GLN 26 H -0.14 0.19 0.01 -0.55 8.47 8.00 2ii8A1 GLN 26 HA -0.02 0.23 1.08 -0.75 4.36 4.89 2ii8A1 GLN 26 HB2 -0.10 -0.05 -0.09 -0.04 2.15 1.87 2ii8A1 GLN 26 HB3 -0.18 -0.01 0.13 -0.04 2.02 1.92 2ii8A1 GLN 26 HG2 -0.01 0.09 -0.03 -0.04 2.40 2.41 2ii8A1 GLN 26 HG3 -0.03 -0.02 -0.05 -0.04 2.39 2.24 2ii8A1 GLN 26 HE21 0.06 -0.04 -0.08 -0.04 6.97 6.88 2ii8A1 GLN 26 HE22 0.03 0.03 -0.03 -0.04 7.69 7.68 2ii8A1 PHE 27 H 0.10 0.44 0.16 -0.55 8.34 8.49 2ii8A1 PHE 27 HA 0.02 0.05 0.06 -0.75 4.62 4.00 2ii8A1 PHE 27 HB2 0.02 -0.03 0.02 -0.04 3.15 3.11 2ii8A1 PHE 27 HB3 0.02 -0.01 0.05 -0.04 3.06 3.08 2ii8A1 PHE 27 HD2 0.01 -0.06 0.01 -0.04 7.28 7.20 2ii8A1 PHE 27 HE2 0.01 -0.03 0.02 -0.04 7.38 7.34 2ii8A1 PHE 27 HZ 0.01 -0.03 0.03 -0.04 7.32 7.29 2ii8A1 ILE 28 H 0.17 0.23 0.11 -0.55 8.25 8.20 2ii8A1 ILE 28 HA 0.13 0.18 0.76 -0.75 4.18 4.50 2ii8A1 ILE 28 HB 0.27 -0.06 -0.00 -0.04 1.89 2.06 2ii8A1 ILE 28 HG12 0.10 0.04 -0.05 -0.04 1.49 1.54 2ii8A1 ILE 28 HG13 0.12 -0.03 0.08 -0.04 1.21 1.34 2ii8A1 ILE 28 HG23 0.14 0.01 -0.15 -0.04 0.93 0.89 2ii8A1 ILE 28 HD13 0.12 0.00 -0.09 -0.04 0.88 0.87 2ii8A1 SER 29 H 0.04 0.18 -0.03 -0.55 8.46 8.10 2ii8A1 SER 29 HA 0.06 0.29 0.82 -0.75 4.49 4.91 2ii8A1 SER 29 HB2 0.02 -0.04 0.01 -0.04 3.95 3.90 2ii8A1 SER 29 HB3 0.01 0.01 0.15 -0.04 3.93 4.06 2ii8A1 HIS 30 H 0.28 0.09 -0.10 -0.55 8.41 8.14 2ii8A1 HIS 30 HA 0.06 0.14 0.75 -0.75 4.63 4.82 2ii8A1 HIS 30 HB2 0.04 -0.02 -0.03 -0.04 3.26 3.22 2ii8A1 HIS 30 HB3 0.05 -0.01 0.04 -0.04 3.20 3.24 2ii8A1 HIS 30 HD2 0.04 0.01 0.04 -0.04 6.97 7.00 2ii8A1 HIS 30 HE1 0.04 0.03 -0.01 -0.04 7.75 7.77 2ii8A1 GLU 31 H 0.16 0.19 0.11 -0.55 8.60 8.51 2ii8A1 GLU 31 HA 0.17 0.12 0.62 -0.75 4.29 4.44 2ii8A1 GLU 31 HB2 0.33 -0.05 0.17 -0.04 2.09 2.49 2ii8A1 GLU 31 HB3 0.60 0.01 -0.00 -0.04 1.99 2.56 2ii8A1 GLU 31 HG2 0.12 0.09 0.09 -0.04 2.34 2.61 2ii8A1 GLU 31 HG3 0.08 -0.12 0.09 -0.04 2.34 2.35 2ii8A1 THR 32 H 0.09 0.03 0.24 -0.55 8.28 8.09 2ii8A1 THR 32 HA -0.12 0.27 0.96 -0.75 4.39 4.75 2ii8A1 THR 32 HB -0.04 -0.10 0.05 -0.04 4.32 4.20 2ii8A1 THR 32 HG23 -0.08 0.01 -0.35 -0.04 1.22 0.76 2ii8A1 VAL 33 H -0.34 0.75 0.32 -0.55 8.24 8.41 2ii8A1 VAL 33 HA -0.10 0.17 0.98 -0.75 4.13 4.43 2ii8A1 VAL 33 HB -0.26 -0.05 0.11 -0.04 2.12 1.89 2ii8A1 VAL 33 HG13 -0.12 0.01 -0.16 -0.04 0.97 0.66 2ii8A1 VAL 33 HG23 -0.54 0.01 -0.06 -0.04 0.95 0.32 2ii8A1 CYS 34 H -0.20 0.77 0.37 -0.55 8.50 8.89 2ii8A1 CYS 34 HA -0.33 0.16 1.00 -0.75 4.58 4.64 2ii8A1 CYS 34 HB2 -0.27 -0.03 0.13 -0.04 2.97 2.76 2ii8A1 CYS 34 HB3 -0.41 0.03 -0.01 -0.04 2.97 2.54 2ii8A1 ILE 35 H -0.09 0.72 0.37 -0.55 8.25 8.69 2ii8A1 ILE 35 HA -0.21 0.34 1.13 -0.75 4.18 4.68 2ii8A1 ILE 35 HB -0.06 -0.02 0.07 -0.04 1.89 1.84 2ii8A1 ILE 35 HG12 -0.17 0.01 -0.25 -0.04 1.49 1.04 2ii8A1 ILE 35 HG13 -0.13 0.00 -0.29 -0.04 1.21 0.75 2ii8A1 ILE 35 HG23 -0.09 -0.00 -0.20 -0.04 0.93 0.60 2ii8A1 ILE 35 HD13 -0.06 -0.00 -0.17 -0.04 0.88 0.60 2ii8A1 LEU 36 H -0.13 0.69 0.36 -0.55 8.37 8.74 2ii8A1 LEU 36 HA -0.02 0.18 0.89 -0.75 4.35 4.64 2ii8A1 LEU 36 HB2 -0.04 0.00 -0.04 -0.04 1.64 1.53 2ii8A1 LEU 36 HB3 -0.07 -0.04 0.13 -0.04 1.64 1.63 2ii8A1 LEU 36 HG -0.01 -0.11 -0.36 -0.04 1.64 1.11 2ii8A1 LEU 36 HD13 -0.00 0.04 -0.24 -0.04 0.93 0.69 2ii8A1 LEU 36 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2ii8A1 ASN 37 H -0.01 0.90 0.24 -0.55 8.53 9.11 2ii8A1 ASN 37 HA 0.01 0.16 0.91 -0.75 4.76 5.08 2ii8A1 ASN 37 HB2 -0.00 -0.05 0.04 -0.04 2.88 2.83 2ii8A1 ASN 37 HB3 -0.00 0.22 0.12 -0.04 2.79 3.09 2ii8A1 ASN 37 HD21 -0.02 0.51 -0.02 -0.04 7.03 7.46 2ii8A1 ASN 37 HD22 -0.01 0.15 -0.21 -0.04 7.74 7.63 2ii8A1 ALA 38 H 0.01 0.23 -0.03 -0.55 8.40 8.06 2ii8A1 ALA 38 HA 0.00 0.13 0.70 -0.75 4.34 4.42 2ii8A1 ALA 38 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 2ii8A1 GLY 39 H 0.01 0.02 -0.25 -0.55 8.43 7.66 2ii8A1 GLY 39 HA2 0.01 0.36 0.58 -0.51 4.01 4.45 2ii8A1 GLY 39 HA3 0.01 0.02 0.32 -0.51 4.01 3.85 2ii8A1 ASP 40 H 0.00 0.21 0.13 -0.55 8.40 8.19 2ii8A1 ASP 40 HA -0.00 0.13 0.45 -0.75 4.63 4.45 2ii8A1 ASP 40 HB2 0.00 0.05 0.10 -0.04 2.71 2.82 2ii8A1 ASP 40 HB3 0.00 -0.03 0.11 -0.04 2.70 2.73 2ii8A1 GLU 41 H -0.01 0.13 -0.19 -0.55 8.60 7.98 2ii8A1 GLU 41 HA -0.02 0.14 0.91 -0.75 4.29 4.56 2ii8A1 GLU 41 HB2 -0.02 0.03 -0.04 -0.04 2.09 2.02 2ii8A1 GLU 41 HB3 -0.03 -0.03 0.01 -0.04 1.99 1.91 2ii8A1 GLU 41 HG2 -0.10 0.26 -0.21 -0.04 2.34 2.25 2ii8A1 GLU 41 HG3 -0.05 -0.08 0.07 -0.04 2.34 2.24 2ii8A1 ASP 42 H -0.04 0.11 0.12 -0.55 8.40 8.04 2ii8A1 ASP 42 HA -0.02 0.04 0.38 -0.75 4.63 4.27 2ii8A1 ASP 42 HB2 -0.04 -0.02 0.01 -0.04 2.71 2.62 2ii8A1 ASP 42 HB3 0.04 0.05 -0.18 -0.04 2.70 2.57 2ii8A1 ALA 43 H -0.03 0.83 0.26 -0.55 8.40 8.92 2ii8A1 ALA 43 HA -0.11 0.03 0.66 -0.75 4.34 4.17 2ii8A1 ALA 43 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 2ii8A1 HIS 44 H -0.23 0.16 0.13 -0.55 8.41 7.92 2ii8A1 HIS 44 HA 0.02 0.17 0.86 -0.75 4.63 4.93 2ii8A1 HIS 44 HB2 0.02 -0.06 0.21 -0.04 3.26 3.40 2ii8A1 HIS 44 HB3 0.02 0.07 0.07 -0.04 3.20 3.32 2ii8A1 HIS 44 HD2 0.02 0.00 0.01 -0.04 6.97 6.95 2ii8A1 HIS 44 HE1 0.01 -0.03 -0.14 -0.04 7.75 7.54 2ii8A1 VAL 45 H 0.11 0.63 0.37 -0.55 8.24 8.80 2ii8A1 VAL 45 HA 0.08 0.29 0.71 -0.75 4.13 4.45 2ii8A1 VAL 45 HB 0.06 0.04 0.02 -0.04 2.12 2.20 2ii8A1 VAL 45 HG13 0.05 -0.01 -0.20 -0.04 0.97 0.77 2ii8A1 VAL 45 HG23 0.04 0.01 -0.18 -0.04 0.95 0.78 2ii8A1 GLU 46 H 0.09 0.67 0.32 -0.55 8.60 9.14 2ii8A1 GLU 46 HA 0.09 0.32 0.74 -0.75 4.29 4.69 2ii8A1 GLU 46 HB2 0.08 -0.06 0.09 -0.04 2.09 2.16 2ii8A1 GLU 46 HB3 0.08 -0.02 -0.03 -0.04 1.99 1.97 2ii8A1 GLU 46 HG2 0.06 0.12 -0.20 -0.04 2.34 2.28 2ii8A1 GLU 46 HG3 0.08 0.02 -0.40 -0.04 2.34 1.99 2ii8A1 ILE 47 H 0.15 0.75 0.31 -0.55 8.25 8.90 2ii8A1 ILE 47 HA 0.13 0.32 1.03 -0.75 4.18 4.90 2ii8A1 ILE 47 HB 0.11 -0.03 0.16 -0.04 1.89 2.09 2ii8A1 ILE 47 HG12 0.07 -0.01 -0.11 -0.04 1.49 1.40 2ii8A1 ILE 47 HG13 0.07 0.05 -0.14 -0.04 1.21 1.15 2ii8A1 ILE 47 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.84 2ii8A1 ILE 47 HD13 -0.04 -0.01 -0.13 -0.04 0.88 0.66 2ii8A1 THR 48 H 0.15 0.66 0.40 -0.55 8.28 8.94 2ii8A1 THR 48 HA 0.09 0.25 0.81 -0.75 4.39 4.79 2ii8A1 THR 48 HB 0.18 -0.11 0.13 -0.04 4.32 4.48 2ii8A1 THR 48 HG23 -0.41 0.01 -0.23 -0.04 1.22 0.55 2ii8A1 ILE 49 H 0.00 0.75 0.30 -0.55 8.25 8.76 2ii8A1 ILE 49 HA -0.04 0.26 1.10 -0.75 4.18 4.75 2ii8A1 ILE 49 HB -0.05 -0.01 0.16 -0.04 1.89 1.94 2ii8A1 ILE 49 HG12 -0.11 -0.02 -0.15 -0.04 1.49 1.17 2ii8A1 ILE 49 HG13 -0.40 0.02 -0.07 -0.04 1.21 0.72 2ii8A1 ILE 49 HG23 -0.65 0.01 -0.06 -0.04 0.93 0.19 2ii8A1 ILE 49 HD13 -0.16 0.01 -0.12 -0.04 0.88 0.57 2ii8A1 TYR 50 H -0.01 0.74 0.37 -0.55 8.29 8.83 2ii8A1 TYR 50 HA -0.07 0.13 0.78 -0.75 4.56 4.65 2ii8A1 TYR 50 HB2 -0.06 -0.05 -0.07 -0.04 3.06 2.83 2ii8A1 TYR 50 HB3 -0.02 0.07 -0.08 -0.04 2.98 2.91 2ii8A1 TYR 50 HD2 0.01 0.05 -0.19 -0.04 7.15 6.97 2ii8A1 TYR 50 HE2 0.03 -0.03 -0.09 -0.04 6.85 6.73 2ii8A1 TYR 51 H 0.19 0.30 0.16 -0.55 8.29 8.39 2ii8A1 TYR 51 HA 0.12 0.26 0.80 -0.75 4.56 4.99 2ii8A1 TYR 51 HB2 0.05 0.08 0.00 -0.04 3.06 3.16 2ii8A1 TYR 51 HB3 0.06 -0.11 0.08 -0.04 2.98 2.97 2ii8A1 TYR 51 HD2 0.06 0.15 -0.11 -0.04 7.15 7.20 2ii8A1 TYR 51 HE2 -0.02 0.03 -0.13 -0.04 6.85 6.69 2ii8A1 SER 52 H 0.20 0.24 0.16 -0.55 8.46 8.52 2ii8A1 SER 52 HA 0.09 0.13 0.61 -0.75 4.49 4.57 2ii8A1 SER 52 HB2 0.06 0.01 0.10 -0.04 3.95 4.07 2ii8A1 SER 52 HB3 0.08 0.02 0.12 -0.04 3.93 4.11 2ii8A1 ASP 53 H 0.15 -0.04 -0.21 -0.55 8.40 7.75 2ii8A1 ASP 53 HA 0.06 0.22 0.76 -0.75 4.63 4.91 2ii8A1 ASP 53 HB2 0.03 0.02 0.12 -0.04 2.71 2.83 2ii8A1 ASP 53 HB3 0.05 0.02 -0.21 -0.04 2.70 2.52 2ii8A1 LYS 54 H 0.14 0.13 -0.03 -0.55 8.42 8.10 2ii8A1 LYS 54 HA 0.04 0.12 0.28 -0.75 4.32 4.01 2ii8A1 LYS 54 HB2 -0.02 0.04 0.13 -0.04 1.87 1.98 2ii8A1 LYS 54 HB3 -0.03 0.10 0.17 -0.04 1.79 1.99 2ii8A1 LYS 54 HG2 -0.09 -0.11 -0.28 -0.04 1.46 0.94 2ii8A1 LYS 54 HG3 -0.08 -0.00 -0.10 -0.04 1.46 1.24 2ii8A1 LYS 54 HD2 -0.49 0.07 -0.07 -0.04 1.69 1.16 2ii8A1 LYS 54 HD3 -0.16 0.00 -0.02 -0.04 1.68 1.47 2ii8A1 LYS 54 HE2 -0.20 0.01 -0.03 -0.04 2.99 2.72 2ii8A1 LYS 54 HE3 -0.18 -0.03 -0.08 -0.04 2.99 2.66 2ii8A1 GLU 55 H 0.03 0.09 0.11 -0.55 8.60 8.28 2ii8A1 GLU 55 HA 0.06 0.07 0.37 -0.75 4.29 4.04 2ii8A1 GLU 55 HB2 0.02 -0.04 0.12 -0.04 2.09 2.15 2ii8A1 GLU 55 HB3 0.02 0.14 0.10 -0.04 1.99 2.20 2ii8A1 GLU 55 HG2 0.02 -0.05 0.04 -0.04 2.34 2.30 2ii8A1 GLU 55 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 2ii8A1 PRO 56 HA -0.07 0.17 0.74 -0.51 4.44 4.77 2ii8A1 PRO 56 HB2 -0.42 -0.00 -0.14 -0.04 2.28 1.68 2ii8A1 PRO 56 HB3 -1.01 -0.03 0.04 -0.04 2.02 0.99 2ii8A1 PRO 56 HG2 -0.09 0.02 0.03 -0.04 2.03 1.94 2ii8A1 PRO 56 HG3 -0.07 0.00 0.04 -0.04 2.03 1.96 2ii8A1 PRO 56 HD2 0.02 0.04 0.22 -0.04 3.68 3.91 2ii8A1 PRO 56 HD3 0.06 0.12 0.19 -0.04 3.65 3.99 2ii8A1 VAL 57 H -0.02 0.54 0.34 -0.55 8.24 8.54 2ii8A1 VAL 57 HA -0.01 0.17 0.92 -0.75 4.13 4.45 2ii8A1 VAL 57 HB 0.23 -0.05 0.10 -0.04 2.12 2.36 2ii8A1 VAL 57 HG13 -0.03 0.00 -0.15 -0.04 0.97 0.75 2ii8A1 VAL 57 HG23 0.12 0.03 -0.14 -0.04 0.95 0.92 2ii8A1 GLY 58 H -0.08 0.41 0.22 -0.55 8.43 8.44 2ii8A1 GLY 58 HA2 -0.32 0.07 0.03 -0.51 4.01 3.28 2ii8A1 GLY 58 HA3 0.05 0.16 0.82 -0.51 4.01 4.52 2ii8A1 PRO 59 HA 0.07 0.27 0.47 -0.51 4.44 4.73 2ii8A1 PRO 59 HB2 0.04 0.03 -0.12 -0.04 2.28 2.20 2ii8A1 PRO 59 HB3 0.04 0.01 -0.02 -0.04 2.02 2.01 2ii8A1 PRO 59 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 2ii8A1 PRO 59 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 2ii8A1 PRO 59 HD2 -0.04 0.08 0.25 -0.04 3.68 3.92 2ii8A1 PRO 59 HD3 -0.01 0.08 0.26 -0.04 3.65 3.93 2ii8A1 TYR 60 H 0.34 0.65 0.39 -0.55 8.29 9.11 2ii8A1 TYR 60 HA 0.01 0.34 1.03 -0.75 4.56 5.18 2ii8A1 TYR 60 HB2 0.03 -0.12 0.22 -0.04 3.06 3.15 2ii8A1 TYR 60 HB3 0.01 0.01 0.04 -0.04 2.98 3.01 2ii8A1 TYR 60 HD2 0.01 0.04 0.00 -0.04 7.15 7.16 2ii8A1 TYR 60 HE2 -0.01 0.12 -0.28 -0.04 6.85 6.63 2ii8A1 ARG 61 H 0.06 0.23 0.17 -0.55 8.46 8.37 2ii8A1 ARG 61 HA 0.07 0.35 0.84 -0.75 4.34 4.85 2ii8A1 ARG 61 HB2 0.01 -0.03 0.12 -0.04 1.90 1.96 2ii8A1 ARG 61 HB3 0.02 -0.01 0.05 -0.04 1.80 1.81 2ii8A1 ARG 61 HG2 0.03 0.06 -0.07 -0.04 1.67 1.65 2ii8A1 ARG 61 HG3 0.01 0.06 -0.15 -0.04 1.67 1.55 2ii8A1 ARG 61 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2ii8A1 ARG 61 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2ii8A1 LEU 62 H 0.06 0.65 0.35 -0.55 8.37 8.88 2ii8A1 LEU 62 HA 0.03 0.05 0.40 -0.75 4.35 4.07 2ii8A1 LEU 62 HB2 0.02 0.00 0.07 -0.04 1.64 1.69 2ii8A1 LEU 62 HB3 0.03 0.14 -0.01 -0.04 1.64 1.76 2ii8A1 LEU 62 HG 0.04 -0.01 -0.18 -0.04 1.64 1.46 2ii8A1 LEU 62 HD13 0.01 -0.00 -0.35 -0.04 0.93 0.55 2ii8A1 LEU 62 HD23 0.00 -0.00 -0.22 -0.04 0.89 0.63 2ii8A1 THR 63 H 0.04 0.22 0.15 -0.55 8.28 8.13 2ii8A1 THR 63 HA 0.13 0.32 1.06 -0.75 4.39 5.14 2ii8A1 THR 63 HB 0.06 -0.02 0.06 -0.04 4.32 4.37 2ii8A1 THR 63 HG23 0.14 -0.01 -0.31 -0.04 1.22 1.00 2ii8A1 VAL 64 H 0.05 0.65 0.23 -0.55 8.24 8.62 2ii8A1 VAL 64 HA 0.02 0.21 0.77 -0.75 4.13 4.38 2ii8A1 VAL 64 HB 0.01 -0.07 0.10 -0.04 2.12 2.12 2ii8A1 VAL 64 HG13 -0.00 0.03 -0.25 -0.04 0.97 0.71 2ii8A1 VAL 64 HG23 -0.00 -0.01 -0.19 -0.04 0.95 0.71 2ii8A1 PRO 65 HA 0.02 -0.08 0.39 -0.51 4.44 4.26 2ii8A1 PRO 65 HB2 0.01 0.15 -0.18 -0.04 2.28 2.22 2ii8A1 PRO 65 HB3 0.02 -0.01 0.02 -0.04 2.02 2.00 2ii8A1 PRO 65 HG2 0.01 0.05 0.00 -0.04 2.03 2.05 2ii8A1 PRO 65 HG3 0.02 0.00 -0.03 -0.04 2.03 1.98 2ii8A1 PRO 65 HD2 0.01 0.12 0.04 -0.04 3.68 3.80 2ii8A1 PRO 65 HD3 0.02 0.27 0.03 -0.04 3.65 3.93 2ii8A1 ALA 66 H 0.00 -0.02 -0.01 -0.55 8.40 7.82 2ii8A1 ALA 66 HA -0.00 0.13 0.14 -0.75 4.34 3.86 2ii8A1 ALA 66 HB3 -0.00 -0.03 -0.19 -0.04 1.41 1.14 2ii8A1 ARG 67 H 0.00 0.30 0.13 -0.55 8.46 8.34 2ii8A1 ARG 67 HA 0.00 0.03 0.43 -0.75 4.34 4.05 2ii8A1 ARG 67 HB2 0.00 0.08 -0.09 -0.04 1.90 1.85 2ii8A1 ARG 67 HB3 0.00 -0.09 0.16 -0.04 1.80 1.82 2ii8A1 ARG 67 HG2 0.00 0.11 -0.12 -0.04 1.67 1.62 2ii8A1 ARG 67 HG3 0.00 0.02 -0.30 -0.04 1.67 1.36 2ii8A1 ARG 67 HD2 0.00 -0.05 -0.02 -0.04 3.22 3.11 2ii8A1 ARG 67 HD3 0.00 -0.04 -0.07 -0.04 3.22 3.07 2ii8A1 ARG 68 H -0.00 0.41 0.10 -0.55 8.46 8.42 2ii8A1 ARG 68 HA -0.00 0.09 0.86 -0.75 4.34 4.54 2ii8A1 ARG 68 HB2 0.00 0.10 -0.14 -0.04 1.90 1.82 2ii8A1 ARG 68 HB3 -0.00 0.00 0.07 -0.04 1.80 1.83 2ii8A1 ARG 68 HG2 0.00 0.29 -0.60 -0.04 1.67 1.32 2ii8A1 ARG 68 HG3 0.00 -0.12 -0.14 -0.04 1.67 1.36 2ii8A1 ARG 68 HD2 -0.01 -0.10 0.05 -0.04 3.22 3.13 2ii8A1 ARG 68 HD3 -0.00 0.25 0.11 -0.04 3.22 3.53 2ii8A1 THR 69 H -0.00 0.15 0.20 -0.55 8.28 8.08 2ii8A1 THR 69 HA 0.00 0.24 1.03 -0.75 4.39 4.91 2ii8A1 THR 69 HB 0.01 -0.04 0.01 -0.04 4.32 4.26 2ii8A1 THR 69 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.11 2ii8A1 LYS 70 H 0.05 0.66 0.35 -0.55 8.42 8.93 2ii8A1 LYS 70 HA 0.03 0.07 0.57 -0.75 4.32 4.23 2ii8A1 LYS 70 HB2 0.01 0.08 -0.15 -0.04 1.87 1.76 2ii8A1 LYS 70 HB3 -0.00 -0.06 -0.04 -0.04 1.79 1.65 2ii8A1 LYS 70 HG2 -0.00 0.02 -0.24 -0.04 1.46 1.20 2ii8A1 LYS 70 HG3 -0.00 -0.01 0.10 -0.04 1.46 1.50 2ii8A1 LYS 70 HD2 0.00 0.06 0.05 -0.04 1.69 1.76 2ii8A1 LYS 70 HD3 -0.00 -0.07 -0.10 -0.04 1.68 1.47 2ii8A1 LYS 70 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.93 2ii8A1 LYS 70 HE3 -0.00 -0.02 0.06 -0.04 2.99 2.99 2ii8A1 HIS 71 H 0.09 0.21 0.14 -0.55 8.41 8.30 2ii8A1 HIS 71 HA -0.08 0.22 0.93 -0.75 4.63 4.95 2ii8A1 HIS 71 HB2 -0.05 -0.01 0.12 -0.04 3.26 3.29 2ii8A1 HIS 71 HB3 -0.06 -0.01 -0.04 -0.04 3.20 3.05 2ii8A1 HIS 71 HD2 -0.05 -0.09 -0.53 -0.04 6.97 6.24 2ii8A1 HIS 71 HE1 -0.03 0.01 -0.06 -0.04 7.75 7.62 2ii8A1 VAL 72 H -0.12 0.95 0.34 -0.55 8.24 8.85 2ii8A1 VAL 72 HA -0.08 0.17 0.92 -0.75 4.13 4.39 2ii8A1 VAL 72 HB -0.23 -0.06 0.12 -0.04 2.12 1.91 2ii8A1 VAL 72 HG13 -0.17 0.01 -0.21 -0.04 0.97 0.56 2ii8A1 VAL 72 HG23 -0.07 0.02 -0.22 -0.04 0.95 0.65 2ii8A1 ARG 73 H -0.08 0.22 0.06 -0.55 8.46 8.11 2ii8A1 ARG 73 HA -0.09 0.21 0.88 -0.75 4.34 4.60 2ii8A1 ARG 73 HB2 -0.07 0.04 0.14 -0.04 1.90 1.97 2ii8A1 ARG 73 HB3 -0.03 -0.08 0.02 -0.04 1.80 1.67 2ii8A1 ARG 73 HG2 -0.03 0.04 -0.11 -0.04 1.67 1.54 2ii8A1 ARG 73 HG3 -0.06 0.02 -0.11 -0.04 1.67 1.48 2ii8A1 ARG 73 HD2 -0.22 0.02 -0.02 -0.04 3.22 2.96 2ii8A1 ARG 73 HD3 -0.46 -0.04 -0.03 -0.04 3.22 2.65 2ii8A1 PHE 74 H 0.03 0.61 0.25 -0.55 8.34 8.67 2ii8A1 PHE 74 HA -0.09 0.08 0.31 -0.75 4.62 4.16 2ii8A1 PHE 74 HB2 0.11 -0.02 0.12 -0.04 3.15 3.32 2ii8A1 PHE 74 HB3 -0.04 0.06 -0.03 -0.04 3.06 3.01 2ii8A1 PHE 74 HD2 -0.01 -0.02 -0.10 -0.04 7.28 7.11 2ii8A1 PHE 74 HE2 0.02 0.00 -0.13 -0.04 7.38 7.23 2ii8A1 PHE 74 HZ 0.04 0.00 -0.11 -0.04 7.32 7.21 2ii8A1 ASN 75 H 0.13 0.05 -0.14 -0.55 8.53 8.02 2ii8A1 ASN 75 HA 0.00 0.14 0.44 -0.75 4.76 4.60 2ii8A1 ASN 75 HB2 0.12 -0.05 0.12 -0.04 2.88 3.03 2ii8A1 ASN 75 HB3 0.10 -0.06 0.01 -0.04 2.79 2.80 2ii8A1 ASN 75 HD21 0.17 0.02 -0.03 -0.04 7.03 7.15 2ii8A1 ASN 75 HD22 0.17 -0.05 -0.04 -0.04 7.74 7.77 2ii8A1 ASP 76 H 0.00 0.30 -0.46 -0.55 8.40 7.69 2ii8A1 ASP 76 HA 0.02 0.11 0.45 -0.75 4.63 4.46 2ii8A1 ASP 76 HB2 -0.03 0.09 0.08 -0.04 2.71 2.81 2ii8A1 ASP 76 HB3 -0.01 -0.01 0.10 -0.04 2.70 2.74 2ii8A1 LEU 77 H -0.00 0.38 -0.33 -0.55 8.37 7.86 2ii8A1 LEU 77 HA 0.06 -0.02 0.52 -0.75 4.35 4.16 2ii8A1 LEU 77 HB2 -0.12 0.29 0.18 -0.04 1.64 1.95 2ii8A1 LEU 77 HB3 -0.25 0.02 -0.09 -0.04 1.64 1.29 2ii8A1 LEU 77 HG -0.40 -0.00 -0.03 -0.04 1.64 1.17 2ii8A1 LEU 77 HD13 -0.05 0.00 -0.11 -0.04 0.93 0.73 2ii8A1 LEU 77 HD23 -0.24 -0.03 -0.06 -0.04 0.89 0.52 2ii8A1 ASN 78 H 0.20 -0.09 0.18 -0.55 8.53 8.27 2ii8A1 ASN 78 HA 0.16 0.18 0.25 -0.75 4.76 4.59 2ii8A1 ASN 78 HB2 0.05 -0.03 -0.02 -0.04 2.88 2.83 2ii8A1 ASN 78 HB3 0.07 0.12 -0.26 -0.04 2.79 2.67 2ii8A1 ASN 78 HD21 0.03 -0.04 -0.03 -0.04 7.03 6.94 2ii8A1 ASN 78 HD22 0.04 0.05 -0.19 -0.04 7.74 7.61 2ii8A1 ASP 79 H 0.14 0.02 0.13 -0.55 8.40 8.14 2ii8A1 ASP 79 HA -0.06 0.23 0.76 -0.75 4.63 4.80 2ii8A1 ASP 79 HB2 -0.00 0.02 -0.05 -0.04 2.71 2.64 2ii8A1 ASP 79 HB3 0.01 -0.03 0.19 -0.04 2.70 2.82 2ii8A1 PRO 80 HA -0.13 0.02 0.31 -0.51 4.44 4.13 2ii8A1 PRO 80 HB2 -0.15 0.03 -0.02 -0.04 2.28 2.10 2ii8A1 PRO 80 HB3 -0.16 0.02 0.05 -0.04 2.02 1.89 2ii8A1 PRO 80 HG2 -0.39 0.02 -0.07 -0.04 2.03 1.55 2ii8A1 PRO 80 HG3 -0.29 0.04 -0.07 -0.04 2.03 1.67 2ii8A1 PRO 80 HD2 -1.81 0.04 -0.16 -0.04 3.68 1.71 2ii8A1 PRO 80 HD3 -0.56 0.32 0.28 -0.04 3.65 3.65 2ii8A1 ALA 81 H -0.13 0.20 -0.25 -0.55 8.40 7.67 2ii8A1 ALA 81 HA 0.01 0.16 0.61 -0.75 4.34 4.37 2ii8A1 ALA 81 HB3 0.00 0.01 -0.10 -0.04 1.41 1.29 2ii8A1 PRO 82 HA 0.11 0.35 0.69 -0.51 4.44 5.08 2ii8A1 PRO 82 HB2 0.06 -0.04 -0.12 -0.04 2.28 2.14 2ii8A1 PRO 82 HB3 0.08 0.09 0.11 -0.04 2.02 2.27 2ii8A1 PRO 82 HG2 0.03 -0.02 0.07 -0.04 2.03 2.07 2ii8A1 PRO 82 HG3 0.05 0.04 0.10 -0.04 2.03 2.18 2ii8A1 PRO 82 HD2 0.03 0.05 0.20 -0.04 3.68 3.92 2ii8A1 PRO 82 HD3 0.03 0.18 0.22 -0.04 3.65 4.04 2ii8A1 ILE 83 H 0.01 0.24 0.12 -0.55 8.25 8.07 2ii8A1 ILE 83 HA 0.02 0.16 0.63 -0.75 4.18 4.23 2ii8A1 ILE 83 HB -0.22 -0.04 0.04 -0.04 1.89 1.62 2ii8A1 ILE 83 HG12 -0.26 0.01 -0.09 -0.04 1.49 1.11 2ii8A1 ILE 83 HG13 -0.16 0.04 -0.06 -0.04 1.21 0.99 2ii8A1 ILE 83 HG23 -0.60 0.03 -0.19 -0.04 0.93 0.13 2ii8A1 ILE 83 HD13 -0.56 -0.00 -0.05 -0.04 0.88 0.23 2ii8A1 PRO 84 HA 0.10 -0.02 0.35 -0.51 4.44 4.36 2ii8A1 PRO 84 HB2 0.02 0.13 -0.08 -0.04 2.28 2.31 2ii8A1 PRO 84 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 2ii8A1 PRO 84 HG2 0.01 -0.01 0.02 -0.04 2.03 2.01 2ii8A1 PRO 84 HG3 -0.17 0.02 0.03 -0.04 2.03 1.87 2ii8A1 PRO 84 HD2 0.05 0.05 0.19 -0.04 3.68 3.93 2ii8A1 PRO 84 HD3 -0.02 0.23 0.14 -0.04 3.65 3.96 2ii8A1 HIS 85 H 0.23 0.04 0.17 -0.55 8.41 8.30 2ii8A1 HIS 85 HA -0.08 0.08 0.63 -0.75 4.63 4.51 2ii8A1 HIS 85 HB2 -0.03 -0.05 0.09 -0.04 3.26 3.22 2ii8A1 HIS 85 HB3 -0.08 0.04 0.14 -0.04 3.20 3.26 2ii8A1 HIS 85 HD2 -0.01 0.06 0.05 -0.04 6.97 7.02 2ii8A1 HIS 85 HE1 0.03 -0.05 0.01 -0.04 7.75 7.70 2ii8A1 ASP 86 H -0.25 0.94 0.44 -0.55 8.40 8.98 2ii8A1 ASP 86 HA -0.29 -0.06 0.30 -0.75 4.63 3.82 2ii8A1 ASP 86 HB2 0.04 -0.08 0.02 -0.04 2.71 2.65 2ii8A1 ASP 86 HB3 0.05 0.13 -0.04 -0.04 2.70 2.80 2ii8A1 THR 87 H -0.13 0.10 -0.31 -0.55 8.28 7.39 2ii8A1 THR 87 HA 0.18 0.07 0.78 -0.75 4.39 4.66 2ii8A1 THR 87 HB 0.17 0.17 -0.11 -0.04 4.32 4.51 2ii8A1 THR 87 HG23 0.21 0.01 -0.09 -0.04 1.22 1.31 2ii8A1 ASP 88 H 0.22 0.09 0.12 -0.55 8.40 8.29 2ii8A1 ASP 88 HA 0.13 0.21 0.81 -0.75 4.63 5.03 2ii8A1 ASP 88 HB2 0.11 -0.09 0.16 -0.04 2.71 2.85 2ii8A1 ASP 88 HB3 0.02 0.07 0.05 -0.04 2.70 2.80 2ii8A1 PHE 89 H -0.43 0.58 0.38 -0.55 8.34 8.32 2ii8A1 PHE 89 HA -0.14 0.16 0.78 -0.75 4.62 4.67 2ii8A1 PHE 89 HB2 -0.54 0.07 0.17 -0.04 3.15 2.82 2ii8A1 PHE 89 HB3 -0.22 0.01 -0.23 -0.04 3.06 2.58 2ii8A1 PHE 89 HD2 -0.24 0.22 -0.26 -0.04 7.28 6.95 2ii8A1 PHE 89 HE2 -0.99 -0.09 -0.18 -0.04 7.38 6.08 2ii8A1 PHE 89 HZ -0.60 -0.10 -0.13 -0.04 7.32 6.45 2ii8A1 ALA 90 H 0.04 0.53 0.37 -0.55 8.40 8.80 2ii8A1 ALA 90 HA -0.15 0.19 0.45 -0.75 4.34 4.06 2ii8A1 ALA 90 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.32 2ii8A1 SER 91 H 0.02 0.58 0.32 -0.55 8.46 8.84 2ii8A1 SER 91 HA 0.23 0.37 0.98 -0.75 4.49 5.32 2ii8A1 SER 91 HB2 0.23 0.03 -0.04 -0.04 3.95 4.12 2ii8A1 SER 91 HB3 0.18 0.01 -0.02 -0.04 3.93 4.06 2ii8A1 VAL 92 H 0.27 0.55 0.37 -0.55 8.24 8.88 2ii8A1 VAL 92 HA 0.14 0.19 1.04 -0.75 4.13 4.74 2ii8A1 VAL 92 HB 0.32 -0.04 0.15 -0.04 2.12 2.51 2ii8A1 VAL 92 HG13 0.12 0.00 -0.16 -0.04 0.97 0.90 2ii8A1 VAL 92 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 2ii8A1 ILE 93 H 0.19 0.96 0.34 -0.55 8.25 9.19 2ii8A1 ILE 93 HA 0.14 0.22 0.97 -0.75 4.18 4.76 2ii8A1 ILE 93 HB 0.20 -0.05 0.12 -0.04 1.89 2.12 2ii8A1 ILE 93 HG12 0.07 0.01 -0.14 -0.04 1.49 1.40 2ii8A1 ILE 93 HG13 0.15 -0.06 -0.58 -0.04 1.21 0.68 2ii8A1 ILE 93 HG23 0.07 0.00 -0.20 -0.04 0.93 0.76 2ii8A1 ILE 93 HD13 0.10 -0.00 -0.20 -0.04 0.88 0.74 2ii8A1 GLN 94 H 0.12 0.65 0.33 -0.55 8.47 9.02 2ii8A1 GLN 94 HA 0.13 0.36 1.11 -0.75 4.36 5.21 2ii8A1 GLN 94 HB2 0.09 0.01 0.11 -0.04 2.15 2.33 2ii8A1 GLN 94 HB3 0.08 0.03 0.05 -0.04 2.02 2.14 2ii8A1 GLN 94 HG2 0.08 0.01 -0.01 -0.04 2.40 2.44 2ii8A1 GLN 94 HG3 0.11 -0.08 -0.21 -0.04 2.39 2.16 2ii8A1 GLN 94 HE21 0.05 -0.02 -0.05 -0.04 6.97 6.91 2ii8A1 GLN 94 HE22 0.05 0.04 -0.03 -0.04 7.69 7.71 2ii8A1 SER 95 H 0.09 0.62 0.38 -0.55 8.46 9.00 2ii8A1 SER 95 HA 0.08 0.25 0.79 -0.75 4.49 4.85 2ii8A1 SER 95 HB2 0.10 -0.03 -0.29 -0.04 3.95 3.68 2ii8A1 SER 95 HB3 0.11 0.07 0.00 -0.04 3.93 4.08 2ii8A1 ASN 96 H 0.04 0.23 0.19 -0.55 8.53 8.45 2ii8A1 ASN 96 HA 0.03 0.11 0.74 -0.75 4.76 4.89 2ii8A1 ASN 96 HB2 0.00 0.00 0.11 -0.04 2.88 2.95 2ii8A1 ASN 96 HB3 0.04 0.03 0.16 -0.04 2.79 2.98 2ii8A1 ASN 96 HD21 -0.32 0.19 0.06 -0.04 7.03 6.92 2ii8A1 ASN 96 HD22 -0.08 -0.01 -0.01 -0.04 7.74 7.59 2ii8A1 VAL 97 H 0.01 0.12 -0.09 -0.55 8.24 7.73 2ii8A1 VAL 97 HA 0.01 0.19 0.74 -0.75 4.13 4.31 2ii8A1 VAL 97 HB 0.00 0.03 -0.02 -0.04 2.12 2.10 2ii8A1 VAL 97 HG13 -0.04 -0.03 -0.21 -0.04 0.97 0.66 2ii8A1 VAL 97 HG23 -0.02 0.03 -0.23 -0.04 0.95 0.69 2ii8A1 PRO 98 HA 0.12 0.02 -0.00 -0.51 4.44 4.06 2ii8A1 PRO 98 HB2 0.07 0.05 -0.35 -0.04 2.28 2.00 2ii8A1 PRO 98 HB3 0.08 0.06 -0.68 -0.04 2.02 1.44 2ii8A1 PRO 98 HG2 0.03 0.01 -0.10 -0.04 2.03 1.92 2ii8A1 PRO 98 HG3 0.03 0.04 -0.11 -0.04 2.03 1.95 2ii8A1 PRO 98 HD2 0.02 0.07 0.11 -0.04 3.68 3.85 2ii8A1 PRO 98 HD3 0.02 0.15 0.08 -0.04 3.65 3.86 2ii8A1 ILE 99 H 0.29 0.50 0.33 -0.55 8.25 8.82 2ii8A1 ILE 99 HA 0.07 0.16 0.93 -0.75 4.18 4.58 2ii8A1 ILE 99 HB -0.03 0.01 0.03 -0.04 1.89 1.86 2ii8A1 ILE 99 HG12 0.22 0.10 0.02 -0.04 1.49 1.80 2ii8A1 ILE 99 HG13 0.16 -0.07 -0.22 -0.04 1.21 1.04 2ii8A1 ILE 99 HG23 0.04 0.02 -0.22 -0.04 0.93 0.72 2ii8A1 ILE 99 HD13 0.05 -0.02 -0.24 -0.04 0.88 0.63 2ii8A1 VAL 100 H -0.05 0.69 0.40 -0.55 8.24 8.72 2ii8A1 VAL 100 HA -0.13 0.10 0.97 -0.75 4.13 4.31 2ii8A1 VAL 100 HB -0.09 -0.04 0.18 -0.04 2.12 2.13 2ii8A1 VAL 100 HG13 -0.12 0.00 -0.08 -0.04 0.97 0.73 2ii8A1 VAL 100 HG23 0.10 0.02 -0.18 -0.04 0.95 0.85 2ii8A1 VAL 101 H -2.12 0.20 0.17 -0.55 8.24 5.93 2ii8A1 VAL 101 HA -0.51 0.39 1.16 -0.75 4.13 4.41 2ii8A1 VAL 101 HB -1.52 -0.05 0.04 -0.04 2.12 0.55 2ii8A1 VAL 101 HG13 -0.21 -0.01 -0.25 -0.04 0.97 0.46 2ii8A1 VAL 101 HG23 -0.57 0.00 -0.24 -0.04 0.95 0.10 2ii8A1 GLN 102 H -0.26 0.73 0.41 -0.55 8.47 8.79 2ii8A1 GLN 102 HA -0.11 0.14 0.83 -0.75 4.36 4.47 2ii8A1 GLN 102 HB2 -0.17 0.01 -0.11 -0.04 2.15 1.85 2ii8A1 GLN 102 HB3 -0.17 -0.03 0.04 -0.04 2.02 1.81 2ii8A1 GLN 102 HG2 -0.15 0.03 -0.12 -0.04 2.40 2.11 2ii8A1 GLN 102 HG3 -0.12 0.01 0.10 -0.04 2.39 2.33 2ii8A1 GLN 102 HE21 -0.07 -0.01 -0.03 -0.04 6.97 6.81 2ii8A1 GLN 102 HE22 -0.11 0.04 -0.03 -0.04 7.69 7.56 2ii8A1 HIS 103 H -0.16 0.22 0.21 -0.55 8.41 8.14 2ii8A1 HIS 103 HA -0.09 0.28 1.21 -0.75 4.63 5.27 2ii8A1 HIS 103 HB2 0.05 0.01 0.06 -0.04 3.26 3.34 2ii8A1 HIS 103 HB3 0.00 -0.02 -0.09 -0.04 3.20 3.05 2ii8A1 HIS 103 HD2 0.02 0.03 -0.12 -0.04 6.97 6.85 2ii8A1 HIS 103 HE1 0.03 0.01 0.08 -0.04 7.75 7.82 2ii8A1 THR 104 H 0.01 0.56 0.27 -0.55 8.28 8.57 2ii8A1 THR 104 HA -0.10 0.23 0.73 -0.75 4.39 4.49 2ii8A1 THR 104 HB -0.05 0.02 0.10 -0.04 4.32 4.35 2ii8A1 THR 104 HG23 -0.07 0.01 0.06 -0.04 1.22 1.18