============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 1 0.840 28.047 19.882 -37.760 -99.200 -91.000 PHE 12 1.000 20.955 18.781 -21.373 -99.200 -91.000 HIS 13 0.900 19.611 16.024 -14.944 -99.200 -91.000 HIS 16 0.900 18.362 24.854 -12.099 -99.200 -91.000 HIS 21 0.900 -0.722 25.035 -10.374 -99.200 -91.000 TYR 41 0.840 25.080 23.308 1.684 -99.200 -91.000 TYR 44 0.840 18.771 33.843 0.770 -99.200 -91.000 TYR 62 0.840 4.596 36.254 -3.092 -99.200 -91.000 TYR 66 0.840 13.563 29.392 -6.674 -99.200 -91.000 PHE 75 1.000 23.185 23.104 -14.227 -99.200 -91.000 TYR 92 0.840 14.205 20.110 -22.783 -99.200 -91.000 PHE 94 1.000 23.577 23.773 -25.258 -99.200 -91.000 TYR 99 0.840 31.032 38.217 -21.474 -99.200 -91.000 TYR 101 0.840 30.922 33.726 -8.428 -99.200 -91.000 TYR 106 0.840 20.324 32.343 -15.480 -99.200 -91.000 TYR 136 0.840 17.445 24.075 -26.635 -99.200 -91.000 TYR 140 0.840 9.171 12.779 -25.793 -99.200 -91.000 PHE 148 1.000 11.553 25.508 -21.768 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iam91 TYR 26 HA 0.01 -0.07 0.18 -0.75 4.56 3.93 3iam91 TYR 26 HB2 0.00 0.00 0.08 -0.04 3.06 3.10 3iam91 TYR 26 HB3 0.00 0.12 0.21 -0.04 2.98 3.27 3iam91 TYR 26 HD2 -0.00 -0.12 0.04 -0.04 7.15 7.02 3iam91 TYR 26 HE2 -0.00 0.00 -0.01 -0.04 6.85 6.80 3iam91 PRO 27 HA 0.09 0.12 0.45 -0.51 4.44 4.59 3iam91 PRO 27 HB2 0.04 0.00 0.03 -0.04 2.28 2.31 3iam91 PRO 27 HB3 0.05 -0.01 0.13 -0.04 2.02 2.15 3iam91 PRO 27 HG2 0.04 -0.01 0.05 -0.04 2.03 2.06 3iam91 PRO 27 HG3 0.07 0.02 0.04 -0.04 2.03 2.11 3iam91 PRO 27 HD2 0.04 0.01 0.11 -0.04 3.68 3.80 3iam91 PRO 27 HD3 0.07 0.41 0.13 -0.04 3.65 4.22 3iam91 ASP 28 H 0.19 -0.03 -0.90 -0.55 8.40 7.11 3iam91 ASP 28 HA 0.06 0.19 0.81 -0.75 4.63 4.94 3iam91 ASP 28 HB2 0.14 -0.04 -0.03 -0.04 2.71 2.74 3iam91 ASP 28 HB3 0.10 0.00 -0.06 -0.04 2.70 2.70 3iam91 ALA 29 H 0.20 0.16 -0.06 -0.55 8.40 8.16 3iam91 ALA 29 HA -0.02 0.20 0.89 -0.75 4.34 4.65 3iam91 ALA 29 HB3 -0.33 -0.01 0.04 -0.04 1.41 1.07 3iam91 PRO 30 HA 0.03 0.02 0.18 -0.51 4.44 4.16 3iam91 PRO 30 HB2 0.00 -0.01 -0.33 -0.04 2.28 1.90 3iam91 PRO 30 HB3 0.01 0.06 -0.13 -0.04 2.02 1.91 3iam91 PRO 30 HG2 -0.03 -0.02 -0.01 -0.04 2.03 1.92 3iam91 PRO 30 HG3 -0.02 0.05 -0.01 -0.04 2.03 2.01 3iam91 PRO 30 HD2 -0.02 0.11 0.25 -0.04 3.68 3.98 3iam91 PRO 30 HD3 -0.00 0.17 -0.06 -0.04 3.65 3.71 3iam91 VAL 31 H 0.08 0.33 0.15 -0.55 8.24 8.25 3iam91 VAL 31 HA -0.08 0.08 0.61 -0.75 4.13 3.99 3iam91 VAL 31 HB 0.01 0.05 0.26 -0.04 2.12 2.40 3iam91 VAL 31 HG13 -0.28 -0.03 -0.24 -0.04 0.97 0.38 3iam91 VAL 31 HG23 -0.02 0.01 0.06 -0.04 0.95 0.96 3iam91 ALA 32 H -0.11 0.16 0.17 -0.55 8.40 8.07 3iam91 ALA 32 HA -0.10 0.24 0.71 -0.75 4.34 4.43 3iam91 ALA 32 HB3 -0.10 -0.00 0.06 -0.04 1.41 1.32 3iam91 LEU 33 H -0.23 0.52 0.36 -0.55 8.37 8.47 3iam91 LEU 33 HA -0.29 0.13 0.96 -0.75 4.35 4.39 3iam91 LEU 33 HB2 -0.43 0.08 -0.06 -0.04 1.64 1.19 3iam91 LEU 33 HB3 -0.71 -0.08 0.10 -0.04 1.64 0.91 3iam91 LEU 33 HG -0.41 0.01 -0.17 -0.04 1.64 1.03 3iam91 LEU 33 HD13 -0.49 0.03 -0.02 -0.04 0.93 0.41 3iam91 LEU 33 HD23 -1.12 -0.01 -0.06 -0.04 0.89 -0.33 3iam91 LYS 34 H -0.14 0.07 0.18 -0.55 8.42 7.97 3iam91 LYS 34 HA -0.15 0.17 0.56 -0.75 4.32 4.15 3iam91 LYS 34 HB2 0.01 -0.09 0.05 -0.04 1.87 1.79 3iam91 LYS 34 HB3 -0.05 0.03 0.14 -0.04 1.79 1.87 3iam91 LYS 34 HG2 -0.08 -0.01 0.13 -0.04 1.46 1.45 3iam91 LYS 34 HG3 -0.04 0.01 0.05 -0.04 1.46 1.43 3iam91 LYS 34 HD2 -0.07 -0.00 0.00 -0.04 1.69 1.58 3iam91 LYS 34 HD3 -0.11 0.05 -0.10 -0.04 1.68 1.48 3iam91 LYS 34 HE2 -0.13 0.02 0.03 -0.04 2.99 2.87 3iam91 LYS 34 HE3 -0.08 -0.02 0.01 -0.04 2.99 2.85 3iam91 PRO 35 HA 0.04 0.17 0.36 -0.51 4.44 4.49 3iam91 PRO 35 HB2 0.22 0.00 -0.01 -0.04 2.28 2.45 3iam91 PRO 35 HB3 -0.27 0.11 0.14 -0.04 2.02 1.95 3iam91 PRO 35 HG2 0.04 -0.03 0.09 -0.04 2.03 2.08 3iam91 PRO 35 HG3 -0.14 0.06 0.08 -0.04 2.03 1.99 3iam91 PRO 35 HD2 -0.10 0.06 0.26 -0.04 3.68 3.86 3iam91 PRO 35 HD3 -0.29 0.17 0.26 -0.04 3.65 3.75 3iam91 ARG 36 H 0.09 0.04 -0.27 -0.55 8.46 7.75 3iam91 ARG 36 HA 0.11 0.12 0.51 -0.75 4.34 4.33 3iam91 ARG 36 HB2 0.08 -0.06 0.05 -0.04 1.90 1.92 3iam91 ARG 36 HB3 0.10 0.01 -0.10 -0.04 1.80 1.77 3iam91 ARG 36 HG2 0.07 -0.01 0.00 -0.04 1.67 1.69 3iam91 ARG 36 HG3 0.08 0.04 0.06 -0.04 1.67 1.80 3iam91 ARG 36 HD2 0.08 0.00 -0.04 -0.04 3.22 3.22 3iam91 ARG 36 HD3 0.07 -0.03 -0.01 -0.04 3.22 3.20 3iam91 PHE 37 H 0.29 0.37 -0.41 -0.55 8.34 8.03 3iam91 PHE 37 HA 0.08 -0.09 0.17 -0.75 4.62 4.03 3iam91 PHE 37 HB2 -0.02 -0.11 0.10 -0.04 3.15 3.07 3iam91 PHE 37 HB3 0.12 0.10 -0.01 -0.04 3.06 3.23 3iam91 PHE 37 HD2 0.03 -0.01 -0.08 -0.04 7.28 7.18 3iam91 PHE 37 HE2 -0.03 0.03 -0.13 -0.04 7.38 7.21 3iam91 PHE 37 HZ -0.11 -0.04 -0.08 -0.04 7.32 7.05 3iam91 HIS 38 H -0.67 0.07 0.09 -0.55 8.41 7.35 3iam91 HIS 38 HA -0.35 0.08 0.59 -0.75 4.63 4.21 3iam91 HIS 38 HB2 -0.39 -0.04 0.23 -0.04 3.26 3.02 3iam91 HIS 38 HB3 -0.18 -0.02 0.10 -0.04 3.20 3.06 3iam91 HIS 38 HD2 -0.12 0.26 -0.14 -0.04 6.97 6.92 3iam91 HIS 38 HE1 -0.05 0.04 -0.12 -0.04 7.75 7.59 3iam91 GLY 39 H -0.30 0.35 -0.07 -0.55 8.43 7.86 3iam91 GLY 39 HA2 -0.09 0.21 0.61 -0.51 4.01 4.22 3iam91 GLY 39 HA3 0.03 0.04 -0.27 -0.51 4.01 3.30 3iam91 ARG 40 H 0.13 0.54 -0.01 -0.55 8.46 8.56 3iam91 ARG 40 HA 0.14 -0.03 0.46 -0.75 4.34 4.16 3iam91 ARG 40 HB2 0.07 0.01 0.03 -0.04 1.90 1.97 3iam91 ARG 40 HB3 0.12 -0.11 0.09 -0.04 1.80 1.86 3iam91 ARG 40 HG2 0.07 0.35 -0.39 -0.04 1.67 1.66 3iam91 ARG 40 HG3 -0.12 -0.12 -0.01 -0.04 1.67 1.37 3iam91 ARG 40 HD2 0.21 0.07 -0.00 -0.04 3.22 3.45 3iam91 ARG 40 HD3 0.11 -0.14 -0.02 -0.04 3.22 3.12 3iam91 HIS 41 H 0.13 0.03 0.16 -0.55 8.41 8.19 3iam91 HIS 41 HA -0.13 0.08 0.35 -0.75 4.63 4.17 3iam91 HIS 41 HB2 -0.05 -0.00 -0.04 -0.04 3.26 3.13 3iam91 HIS 41 HB3 -0.07 -0.04 -0.09 -0.04 3.20 2.96 3iam91 HIS 41 HD2 -0.14 -0.08 -0.11 -0.04 6.97 6.59 3iam91 HIS 41 HE1 -0.89 0.04 -0.02 -0.04 7.75 6.83 3iam91 VAL 42 H -0.09 0.71 0.34 -0.55 8.24 8.65 3iam91 VAL 42 HA 0.06 0.34 0.81 -0.75 4.13 4.58 3iam91 VAL 42 HB 0.10 0.09 0.05 -0.04 2.12 2.32 3iam91 VAL 42 HG13 -0.35 0.00 -0.04 -0.04 0.97 0.54 3iam91 VAL 42 HG23 0.07 -0.01 -0.29 -0.04 0.95 0.68 3iam91 LEU 43 H 0.02 1.04 0.26 -0.55 8.37 9.14 3iam91 LEU 43 HA -0.09 0.16 0.78 -0.75 4.35 4.46 3iam91 LEU 43 HB2 -0.05 -0.00 0.03 -0.04 1.64 1.58 3iam91 LEU 43 HB3 -0.13 -0.07 -0.04 -0.04 1.64 1.36 3iam91 LEU 43 HG -0.08 0.06 -0.27 -0.04 1.64 1.31 3iam91 LEU 43 HD13 -0.21 -0.01 -0.09 -0.04 0.93 0.58 3iam91 LEU 43 HD23 -0.45 -0.02 -0.18 -0.04 0.89 0.19 3iam91 THR 44 H -0.08 0.43 0.24 -0.55 8.28 8.33 3iam91 THR 44 HA -0.01 0.06 0.47 -0.75 4.39 4.16 3iam91 THR 44 HB -0.04 0.12 0.16 -0.04 4.32 4.52 3iam91 THR 44 HG23 -0.05 0.11 0.05 -0.04 1.22 1.29 3iam91 ARG 45 H -0.03 0.23 0.21 -0.55 8.46 8.32 3iam91 ARG 45 HA -0.07 -0.03 0.96 -0.75 4.34 4.44 3iam91 ARG 45 HB2 0.00 0.01 0.03 -0.04 1.90 1.90 3iam91 ARG 45 HB3 0.02 0.16 -0.03 -0.04 1.80 1.91 3iam91 ARG 45 HG2 -0.00 0.01 -0.16 -0.04 1.67 1.47 3iam91 ARG 45 HG3 -0.01 -0.14 -0.15 -0.04 1.67 1.33 3iam91 ARG 45 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 3iam91 ARG 45 HD3 0.01 0.16 -0.03 -0.04 3.22 3.32 3iam91 HIS 46 H 0.05 0.47 0.09 -0.55 8.41 8.47 3iam91 HIS 46 HA 0.00 0.19 0.68 -0.75 4.63 4.75 3iam91 HIS 46 HB2 -0.00 -0.12 0.01 -0.04 3.26 3.11 3iam91 HIS 46 HB3 -0.00 -0.03 0.13 -0.04 3.20 3.26 3iam91 HIS 46 HD2 -0.00 0.08 -0.29 -0.04 6.97 6.72 3iam91 HIS 46 HE1 -0.00 0.05 0.01 -0.04 7.75 7.76 3iam91 PRO 47 HA 0.04 0.13 0.49 -0.51 4.44 4.59 3iam91 PRO 47 HB2 0.03 -0.07 0.12 -0.04 2.28 2.32 3iam91 PRO 47 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 3iam91 PRO 47 HG2 0.05 0.04 0.10 -0.04 2.03 2.17 3iam91 PRO 47 HG3 0.04 0.09 0.08 -0.04 2.03 2.20 3iam91 PRO 47 HD2 0.16 0.06 0.22 -0.04 3.68 4.08 3iam91 PRO 47 HD3 0.10 0.22 0.16 -0.04 3.65 4.09 3iam91 ASN 48 H 0.04 0.09 -0.07 -0.55 8.53 8.05 3iam91 ASN 48 HA 0.01 0.06 0.31 -0.75 4.76 4.39 3iam91 ASN 48 HB2 0.01 -0.11 -0.03 -0.04 2.88 2.70 3iam91 ASN 48 HB3 -0.01 0.06 0.01 -0.04 2.79 2.82 3iam91 ASN 48 HD21 -0.04 0.01 0.01 -0.04 7.03 6.97 3iam91 ASN 48 HD22 -0.03 0.03 0.01 -0.04 7.74 7.71 3iam91 GLY 49 H 0.07 0.14 -0.74 -0.55 8.43 7.35 3iam91 GLY 49 HA2 0.03 0.07 0.24 -0.51 4.01 3.84 3iam91 GLY 49 HA3 0.02 0.16 0.76 -0.51 4.01 4.44 3iam91 LEU 50 H 0.06 -0.08 -0.21 -0.55 8.37 7.59 3iam91 LEU 50 HA 0.02 0.24 0.55 -0.75 4.35 4.41 3iam91 LEU 50 HB2 0.13 -0.13 -0.03 -0.04 1.64 1.56 3iam91 LEU 50 HB3 0.06 0.04 0.06 -0.04 1.64 1.76 3iam91 LEU 50 HG -0.01 -0.05 -0.17 -0.04 1.64 1.37 3iam91 LEU 50 HD13 -0.01 0.02 -0.32 -0.04 0.93 0.57 3iam91 LEU 50 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 3iam91 GLU 51 H 0.02 0.52 0.33 -0.55 8.60 8.93 3iam91 GLU 51 HA -0.01 0.15 0.77 -0.75 4.29 4.45 3iam91 GLU 51 HB2 0.02 -0.03 0.05 -0.04 2.09 2.09 3iam91 GLU 51 HB3 -0.01 -0.09 0.15 -0.04 1.99 2.00 3iam91 GLU 51 HG2 -0.00 0.05 0.05 -0.04 2.34 2.39 3iam91 GLU 51 HG3 -0.00 0.20 0.20 -0.04 2.34 2.69 3iam91 LYS 52 H -0.09 0.48 0.24 -0.55 8.42 8.50 3iam91 LYS 52 HA 0.00 0.14 0.51 -0.75 4.32 4.22 3iam91 LYS 52 HB2 -0.15 -0.03 -0.08 -0.04 1.87 1.58 3iam91 LYS 52 HB3 -0.15 -0.04 -0.15 -0.04 1.79 1.40 3iam91 LYS 52 HG2 -1.31 -0.05 -0.24 -0.04 1.46 -0.19 3iam91 LYS 52 HG3 -0.36 0.04 -0.48 -0.04 1.46 0.62 3iam91 LYS 52 HD2 -0.19 0.14 -0.31 -0.04 1.69 1.29 3iam91 LYS 52 HD3 -0.25 0.14 -0.21 -0.04 1.68 1.32 3iam91 LYS 52 HE2 -0.49 -0.13 -0.13 -0.04 2.99 2.20 3iam91 LYS 52 HE3 -0.25 0.21 -0.30 -0.04 2.99 2.60 3iam91 CYS 53 H -0.03 0.10 -0.13 -0.55 8.50 7.90 3iam91 CYS 53 HA -0.02 0.01 0.41 -0.75 4.58 4.23 3iam91 CYS 53 HB2 -0.12 0.03 0.04 -0.04 2.97 2.88 3iam91 CYS 53 HB3 -0.04 0.09 0.11 -0.04 2.97 3.09 3iam91 ILE 54 H 0.02 0.10 0.12 -0.55 8.25 7.95 3iam91 ILE 54 HA 0.07 0.35 0.83 -0.75 4.18 4.67 3iam91 ILE 54 HB 0.04 0.03 0.22 -0.04 1.89 2.15 3iam91 ILE 54 HG12 0.03 -0.10 0.10 -0.04 1.49 1.48 3iam91 ILE 54 HG13 0.02 -0.07 -0.06 -0.04 1.21 1.06 3iam91 ILE 54 HG23 0.06 0.04 -0.05 -0.04 0.93 0.93 3iam91 ILE 54 HD13 0.03 0.03 0.01 -0.04 0.88 0.91 3iam91 GLY 55 H 0.04 0.01 -0.38 -0.55 8.43 7.56 3iam91 GLY 55 HA2 0.05 -0.05 0.10 -0.51 4.01 3.60 3iam91 GLY 55 HA3 -0.00 0.23 -0.22 -0.51 4.01 3.51 3iam91 CYS 56 H 0.03 -0.07 -0.17 -0.55 8.50 7.74 3iam91 CYS 56 HA 0.00 0.29 0.28 -0.75 4.58 4.39 3iam91 CYS 56 HB2 0.01 0.12 0.07 -0.04 2.97 3.13 3iam91 CYS 56 HB3 0.01 0.08 -0.04 -0.04 2.97 2.98 3iam91 SER 57 H 0.04 -0.07 -0.26 -0.55 8.46 7.62 3iam91 SER 57 HA 0.01 -0.13 0.20 -0.75 4.49 3.82 3iam91 SER 57 HB2 -0.04 0.10 -0.22 -0.04 3.95 3.75 3iam91 SER 57 HB3 -0.04 0.24 -0.05 -0.04 3.93 4.04 3iam91 LEU 58 H 0.02 -0.07 -0.32 -0.55 8.37 7.45 3iam91 LEU 58 HA -0.00 0.25 0.49 -0.75 4.35 4.34 3iam91 LEU 58 HB2 0.01 -0.04 -0.07 -0.04 1.64 1.50 3iam91 LEU 58 HB3 0.01 -0.01 -0.14 -0.04 1.64 1.46 3iam91 LEU 58 HG 0.00 0.04 -0.02 -0.04 1.64 1.62 3iam91 LEU 58 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 3iam91 LEU 58 HD23 0.00 0.03 -0.00 -0.04 0.89 0.88 3iam91 CYS 59 H 0.03 -0.05 -0.06 -0.55 8.50 7.87 3iam91 CYS 59 HA 0.01 0.19 0.50 -0.75 4.58 4.53 3iam91 CYS 59 HB2 0.05 0.01 -0.08 -0.04 2.97 2.90 3iam91 CYS 59 HB3 0.04 0.10 0.04 -0.04 2.97 3.12 3iam91 ALA 60 H 0.00 0.01 -0.23 -0.55 8.40 7.64 3iam91 ALA 60 HA -0.03 -0.07 0.33 -0.75 4.34 3.81 3iam91 ALA 60 HB3 -0.06 0.07 -0.07 -0.04 1.41 1.31 3iam91 ALA 61 H -0.00 0.01 -0.99 -0.55 8.40 6.87 3iam91 ALA 61 HA 0.02 0.07 0.39 -0.75 4.34 4.07 3iam91 ALA 61 HB3 0.00 0.08 0.12 -0.04 1.41 1.57 3iam91 ALA 62 H -0.00 0.40 -0.01 -0.55 8.40 8.24 3iam91 ALA 62 HA -0.00 0.11 0.37 -0.75 4.34 4.07 3iam91 ALA 62 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.38 3iam91 CYS 63 H -0.02 0.25 -0.56 -0.55 8.50 7.62 3iam91 CYS 63 HA -0.07 -0.03 0.26 -0.75 4.58 3.99 3iam91 CYS 63 HB2 -0.05 -0.02 -0.03 -0.04 2.97 2.82 3iam91 CYS 63 HB3 -0.05 0.24 0.13 -0.04 2.97 3.25 3iam91 PRO 64 HA -0.26 0.17 0.39 -0.51 4.44 4.22 3iam91 PRO 64 HB2 -0.12 0.06 0.00 -0.04 2.28 2.19 3iam91 PRO 64 HB3 -0.09 0.08 0.14 -0.04 2.02 2.10 3iam91 PRO 64 HG2 -0.09 -0.05 0.08 -0.04 2.03 1.92 3iam91 PRO 64 HG3 -0.06 0.05 0.08 -0.04 2.03 2.06 3iam91 PRO 64 HD2 -0.08 -0.14 0.22 -0.04 3.68 3.64 3iam91 PRO 64 HD3 -0.07 0.35 0.25 -0.04 3.65 4.14 3iam91 ALA 65 H -0.23 -0.10 -0.40 -0.55 8.40 7.13 3iam91 ALA 65 HA -0.22 0.28 0.51 -0.75 4.34 4.14 3iam91 ALA 65 HB3 -0.07 -0.01 -0.12 -0.04 1.41 1.16 3iam91 TYR 66 H -0.42 0.28 -0.25 -0.55 8.29 7.35 3iam91 TYR 66 HA -0.02 0.06 0.34 -0.75 4.56 4.18 3iam91 TYR 66 HB2 0.01 0.14 0.10 -0.04 3.06 3.27 3iam91 TYR 66 HB3 0.00 -0.03 0.14 -0.04 2.98 3.05 3iam91 TYR 66 HD2 -0.01 0.01 -0.05 -0.04 7.15 7.07 3iam91 TYR 66 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.80 3iam91 ALA 67 H -0.02 -0.02 -0.09 -0.55 8.40 7.72 3iam91 ALA 67 HA 0.01 0.28 0.77 -0.75 4.34 4.64 3iam91 ALA 67 HB3 -0.07 0.00 -0.12 -0.04 1.41 1.18 3iam91 ILE 68 H -0.02 0.18 0.02 -0.55 8.25 7.88 3iam91 ILE 68 HA -0.16 0.43 1.15 -0.75 4.18 4.85 3iam91 ILE 68 HB -0.10 -0.06 0.03 -0.04 1.89 1.72 3iam91 ILE 68 HG12 -0.18 0.12 -0.31 -0.04 1.49 1.09 3iam91 ILE 68 HG13 -0.10 -0.13 -0.23 -0.04 1.21 0.71 3iam91 ILE 68 HG23 -0.38 -0.01 -0.17 -0.04 0.93 0.33 3iam91 ILE 68 HD13 -0.05 -0.01 -0.27 -0.04 0.88 0.51 3iam91 TYR 69 H -0.11 0.56 0.26 -0.55 8.29 8.45 3iam91 TYR 69 HA -0.09 0.17 0.80 -0.75 4.56 4.69 3iam91 TYR 69 HB2 -0.07 0.04 -0.12 -0.04 3.06 2.88 3iam91 TYR 69 HB3 -0.09 -0.05 0.05 -0.04 2.98 2.84 3iam91 TYR 69 HD2 -0.04 -0.03 -0.24 -0.04 7.15 6.80 3iam91 TYR 69 HE2 -0.03 0.00 -0.09 -0.04 6.85 6.69 3iam91 VAL 70 H -0.32 0.28 0.07 -0.55 8.24 7.71 3iam91 VAL 70 HA -0.00 0.35 1.06 -0.75 4.13 4.78 3iam91 VAL 70 HB -0.05 0.07 -0.02 -0.04 2.12 2.09 3iam91 VAL 70 HG13 0.17 -0.02 -0.03 -0.04 0.97 1.04 3iam91 VAL 70 HG23 -0.11 -0.03 -0.22 -0.04 0.95 0.54 3iam91 GLU 71 H 0.07 0.44 0.22 -0.55 8.60 8.79 3iam91 GLU 71 HA -0.02 0.25 0.91 -0.75 4.29 4.68 3iam91 GLU 71 HB2 0.08 -0.14 0.19 -0.04 2.09 2.18 3iam91 GLU 71 HB3 0.02 0.10 0.00 -0.04 1.99 2.07 3iam91 GLU 71 HG2 0.11 0.09 0.04 -0.04 2.34 2.54 3iam91 GLU 71 HG3 0.35 -0.05 -0.10 -0.04 2.34 2.50 3iam91 PRO 72 HA -0.15 0.14 0.81 -0.51 4.44 4.74 3iam91 PRO 72 HB2 -0.07 0.01 -0.00 -0.04 2.28 2.17 3iam91 PRO 72 HB3 -0.06 0.15 0.11 -0.04 2.02 2.17 3iam91 PRO 72 HG2 -0.05 0.04 0.07 -0.04 2.03 2.05 3iam91 PRO 72 HG3 -0.05 0.11 -0.01 -0.04 2.03 2.04 3iam91 PRO 72 HD2 -0.04 0.10 0.24 -0.04 3.68 3.93 3iam91 PRO 72 HD3 -0.05 0.19 0.33 -0.04 3.65 4.08 3iam91 ALA 73 H -0.40 0.55 0.31 -0.55 8.40 8.31 3iam91 ALA 73 HA -0.14 0.16 0.57 -0.75 4.34 4.18 3iam91 ALA 73 HB3 -0.59 0.01 -0.09 -0.04 1.41 0.70 3iam91 GLU 74 H 0.01 0.16 0.12 -0.55 8.60 8.34 3iam91 GLU 74 HA 0.07 0.25 0.88 -0.75 4.29 4.73 3iam91 GLU 74 HB2 0.03 -0.08 0.13 -0.04 2.09 2.13 3iam91 GLU 74 HB3 0.06 0.01 0.09 -0.04 1.99 2.11 3iam91 GLU 74 HG2 0.05 0.16 0.05 -0.04 2.34 2.55 3iam91 GLU 74 HG3 0.04 0.07 0.13 -0.04 2.34 2.54 3iam91 ASN 75 H 0.18 0.35 0.03 -0.55 8.53 8.54 3iam91 ASN 75 HA 0.13 -0.06 0.37 -0.75 4.76 4.45 3iam91 ASN 75 HB2 0.08 0.07 -0.13 -0.04 2.88 2.86 3iam91 ASN 75 HB3 0.03 0.09 -0.19 -0.04 2.79 2.68 3iam91 ASN 75 HD21 0.14 -0.02 -0.75 -0.04 7.03 6.37 3iam91 ASN 75 HD22 0.10 -0.08 -1.01 -0.04 7.74 6.71 3iam91 ASP 76 H -0.02 0.16 0.10 -0.55 8.40 8.10 3iam91 ASP 76 HA 0.02 0.21 0.82 -0.75 4.63 4.93 3iam91 ASP 76 HB2 0.02 0.06 0.09 -0.04 2.71 2.83 3iam91 ASP 76 HB3 -0.02 0.13 0.11 -0.04 2.70 2.89 3iam91 PRO 77 HA 0.00 0.11 0.26 -0.51 4.44 4.31 3iam91 PRO 77 HB2 0.00 -0.01 -0.01 -0.04 2.28 2.23 3iam91 PRO 77 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 3iam91 PRO 77 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 3iam91 PRO 77 HG3 0.01 0.08 0.03 -0.04 2.03 2.11 3iam91 PRO 77 HD2 0.01 0.03 0.18 -0.04 3.68 3.86 3iam91 PRO 77 HD3 0.02 0.39 0.21 -0.04 3.65 4.22 3iam91 GLU 78 H -0.00 0.03 -0.26 -0.55 8.60 7.82 3iam91 GLU 78 HA -0.01 0.09 0.44 -0.75 4.29 4.06 3iam91 GLU 78 HB2 -0.00 -0.05 0.06 -0.04 2.09 2.06 3iam91 GLU 78 HB3 -0.01 0.01 -0.06 -0.04 1.99 1.90 3iam91 GLU 78 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.26 3iam91 GLU 78 HG3 -0.00 0.05 0.04 -0.04 2.34 2.38 3iam91 ASN 79 H -0.02 0.00 -0.34 -0.55 8.53 7.62 3iam91 ASN 79 HA -0.03 0.23 0.75 -0.75 4.76 4.95 3iam91 ASN 79 HB2 -0.02 -0.02 -0.12 -0.04 2.88 2.69 3iam91 ASN 79 HB3 -0.03 -0.09 0.13 -0.04 2.79 2.76 3iam91 ASN 79 HD21 -0.03 -0.00 -0.03 -0.04 7.03 6.93 3iam91 ASN 79 HD22 -0.02 -0.06 -0.00 -0.04 7.74 7.62 3iam91 PRO 80 HA -0.08 -0.07 0.36 -0.51 4.44 4.15 3iam91 PRO 80 HB2 -0.03 0.04 -0.16 -0.04 2.28 2.09 3iam91 PRO 80 HB3 -0.02 0.08 -0.05 -0.04 2.02 1.99 3iam91 PRO 80 HG2 -0.03 -0.02 -0.03 -0.04 2.03 1.92 3iam91 PRO 80 HG3 -0.02 0.04 -0.05 -0.04 2.03 1.96 3iam91 PRO 80 HD2 -0.03 0.07 0.06 -0.04 3.68 3.75 3iam91 PRO 80 HD3 -0.02 0.27 -0.30 -0.04 3.65 3.56 3iam91 VAL 81 H -0.21 0.01 0.17 -0.55 8.24 7.66 3iam91 VAL 81 HA -0.16 0.19 0.73 -0.75 4.13 4.14 3iam91 VAL 81 HB -0.44 -0.09 0.07 -0.04 2.12 1.61 3iam91 VAL 81 HG13 -0.13 -0.01 -0.04 -0.04 0.97 0.75 3iam91 VAL 81 HG23 -1.17 0.01 0.00 -0.04 0.95 -0.24 3iam91 SER 82 H -0.03 0.14 0.07 -0.55 8.46 8.09 3iam91 SER 82 HA 0.04 0.22 0.78 -0.75 4.49 4.78 3iam91 SER 82 HB2 0.08 -0.04 -0.07 -0.04 3.95 3.87 3iam91 SER 82 HB3 0.08 0.03 -0.17 -0.04 3.93 3.82 3iam91 ALA 83 H 0.05 0.20 0.07 -0.55 8.40 8.18 3iam91 ALA 83 HA -0.00 0.16 0.31 -0.75 4.34 4.05 3iam91 ALA 83 HB3 -0.03 0.00 0.06 -0.04 1.41 1.40 3iam91 GLY 84 H 0.05 0.01 -0.22 -0.55 8.43 7.71 3iam91 GLY 84 HA2 0.02 0.13 0.44 -0.51 4.01 4.09 3iam91 GLY 84 HA3 0.04 -0.04 0.40 -0.51 4.01 3.90 3iam91 GLU 85 H 0.03 0.13 0.16 -0.55 8.60 8.38 3iam91 GLU 85 HA 0.04 0.26 0.74 -0.75 4.29 4.58 3iam91 GLU 85 HB2 0.03 -0.01 0.13 -0.04 2.09 2.20 3iam91 GLU 85 HB3 0.02 0.07 0.14 -0.04 1.99 2.17 3iam91 GLU 85 HG2 0.02 0.00 0.06 -0.04 2.34 2.38 3iam91 GLU 85 HG3 0.02 -0.02 0.04 -0.04 2.34 2.35 3iam91 ARG 86 H 0.05 0.05 0.03 -0.55 8.46 8.04 3iam91 ARG 86 HA 0.04 0.28 0.92 -0.75 4.34 4.83 3iam91 ARG 86 HB2 0.02 -0.05 -0.06 -0.04 1.90 1.76 3iam91 ARG 86 HB3 0.03 0.01 0.11 -0.04 1.80 1.91 3iam91 ARG 86 HG2 -0.02 0.02 -0.24 -0.04 1.67 1.40 3iam91 ARG 86 HG3 -0.03 -0.01 -0.01 -0.04 1.67 1.58 3iam91 ARG 86 HD2 -0.00 -0.07 -0.04 -0.04 3.22 3.07 3iam91 ARG 86 HD3 0.00 0.06 -0.08 -0.04 3.22 3.16 3iam91 TYR 87 H 0.02 0.60 0.23 -0.55 8.29 8.59 3iam91 TYR 87 HA 0.02 0.19 0.68 -0.75 4.56 4.69 3iam91 TYR 87 HB2 0.02 0.03 0.07 -0.04 3.06 3.14 3iam91 TYR 87 HB3 0.02 -0.05 -0.12 -0.04 2.98 2.78 3iam91 TYR 87 HD2 0.02 0.01 -0.33 -0.04 7.15 6.81 3iam91 TYR 87 HE2 0.02 0.16 -0.35 -0.04 6.85 6.65 3iam91 ALA 88 H 0.23 0.25 0.01 -0.55 8.40 8.34 3iam91 ALA 88 HA -0.08 0.21 0.93 -0.75 4.34 4.65 3iam91 ALA 88 HB3 0.11 -0.03 -0.03 -0.04 1.41 1.41 3iam91 LYS 89 H -0.26 0.27 0.14 -0.55 8.42 8.02 3iam91 LYS 89 HA 0.03 0.04 0.35 -0.75 4.32 3.98 3iam91 LYS 89 HB2 -0.26 -0.02 -0.31 -0.04 1.87 1.24 3iam91 LYS 89 HB3 -0.07 -0.01 -0.19 -0.04 1.79 1.48 3iam91 LYS 89 HG2 0.03 -0.02 -0.26 -0.04 1.46 1.16 3iam91 LYS 89 HG3 0.03 -0.01 -0.06 -0.04 1.46 1.37 3iam91 LYS 89 HD2 -0.04 0.12 -0.07 -0.04 1.69 1.66 3iam91 LYS 89 HD3 0.00 -0.04 -0.10 -0.04 1.68 1.50 3iam91 LYS 89 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 3iam91 LYS 89 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 3iam91 VAL 90 H 0.03 0.35 0.14 -0.55 8.24 8.21 3iam91 VAL 90 HA 0.09 0.17 0.83 -0.75 4.13 4.47 3iam91 VAL 90 HB 0.09 -0.07 0.10 -0.04 2.12 2.19 3iam91 VAL 90 HG13 0.06 0.01 -0.20 -0.04 0.97 0.79 3iam91 VAL 90 HG23 0.04 0.02 -0.08 -0.04 0.95 0.88 3iam91 TYR 91 H 0.17 0.21 0.12 -0.55 8.29 8.23 3iam91 TYR 91 HA 0.05 0.24 0.75 -0.75 4.56 4.85 3iam91 TYR 91 HB2 0.03 0.04 -0.11 -0.04 3.06 2.98 3iam91 TYR 91 HB3 0.04 -0.06 0.06 -0.04 2.98 2.98 3iam91 TYR 91 HD2 0.01 0.01 -0.19 -0.04 7.15 6.93 3iam91 TYR 91 HE2 -0.04 -0.06 -0.15 -0.04 6.85 6.55 3iam91 GLU 92 H -0.39 0.40 0.19 -0.55 8.60 8.26 3iam91 GLU 92 HA 0.00 0.28 0.89 -0.75 4.29 4.71 3iam91 GLU 92 HB2 -0.03 -0.04 -0.01 -0.04 2.09 1.98 3iam91 GLU 92 HB3 -0.03 0.01 -0.12 -0.04 1.99 1.80 3iam91 GLU 92 HG2 0.01 0.23 0.03 -0.04 2.34 2.57 3iam91 GLU 92 HG3 0.02 -0.08 -0.33 -0.04 2.34 1.91 3iam91 ILE 93 H -0.01 0.37 0.10 -0.55 8.25 8.16 3iam91 ILE 93 HA -0.14 0.46 1.12 -0.75 4.18 4.87 3iam91 ILE 93 HB -0.18 -0.01 0.10 -0.04 1.89 1.77 3iam91 ILE 93 HG12 -0.27 0.02 -0.14 -0.04 1.49 1.06 3iam91 ILE 93 HG13 -0.17 -0.09 -0.41 -0.04 1.21 0.50 3iam91 ILE 93 HG23 -0.43 -0.01 -0.19 -0.04 0.93 0.27 3iam91 ILE 93 HD13 -0.36 -0.01 -0.14 -0.04 0.88 0.33 3iam91 ASN 94 H -0.05 0.46 0.17 -0.55 8.53 8.56 3iam91 ASN 94 HA -0.01 0.11 0.78 -0.75 4.76 4.88 3iam91 ASN 94 HB2 0.01 0.05 0.10 -0.04 2.88 3.00 3iam91 ASN 94 HB3 -0.00 0.04 0.26 -0.04 2.79 3.05 3iam91 ASN 94 HD21 0.13 0.03 -0.08 -0.04 7.03 7.08 3iam91 ASN 94 HD22 0.09 0.10 0.00 -0.04 7.74 7.89 3iam91 MET 95 H -0.01 0.62 0.36 -0.55 8.47 8.90 3iam91 MET 95 HA -0.05 -0.07 0.27 -0.75 4.52 3.92 3iam91 MET 95 HB2 0.03 0.10 0.15 -0.04 2.15 2.39 3iam91 MET 95 HB3 0.12 0.02 0.09 -0.04 2.03 2.21 3iam91 MET 95 HG2 -0.06 0.16 0.27 -0.04 2.63 2.96 3iam91 MET 95 HG3 -0.29 0.01 0.09 -0.04 2.56 2.33 3iam91 MET 95 HE3 -0.37 -0.02 0.03 -0.04 2.10 1.70 3iam91 LEU 96 H -0.09 0.04 -0.41 -0.55 8.37 7.36 3iam91 LEU 96 HA -0.01 0.18 0.59 -0.75 4.35 4.35 3iam91 LEU 96 HB2 -0.38 -0.06 -0.02 -0.04 1.64 1.14 3iam91 LEU 96 HB3 -0.17 0.04 0.07 -0.04 1.64 1.54 3iam91 LEU 96 HG -0.27 -0.04 -0.00 -0.04 1.64 1.28 3iam91 LEU 96 HD13 -0.58 -0.01 0.00 -0.04 0.93 0.30 3iam91 LEU 96 HD23 -0.05 0.02 -0.06 -0.04 0.89 0.76 3iam91 ARG 97 H -0.02 0.44 -0.19 -0.55 8.46 8.14 3iam91 ARG 97 HA 0.04 0.17 0.78 -0.75 4.34 4.57 3iam91 ARG 97 HB2 0.02 -0.08 0.11 -0.04 1.90 1.92 3iam91 ARG 97 HB3 0.00 -0.10 -0.07 -0.04 1.80 1.59 3iam91 ARG 97 HG2 0.07 0.10 0.00 -0.04 1.67 1.80 3iam91 ARG 97 HG3 0.05 0.03 0.04 -0.04 1.67 1.75 3iam91 ARG 97 HD2 0.08 0.09 -0.02 -0.04 3.22 3.32 3iam91 ARG 97 HD3 0.11 -0.11 -0.12 -0.04 3.22 3.05 3iam91 CYS 98 H -0.02 0.17 0.01 -0.55 8.50 8.12 3iam91 CYS 98 HA -0.07 -0.14 0.25 -0.75 4.58 3.87 3iam91 CYS 98 HB2 -0.18 0.00 -0.03 -0.04 2.97 2.72 3iam91 CYS 98 HB3 -0.12 0.20 0.04 -0.04 2.97 3.05 3iam91 ILE 99 H -0.02 -0.20 0.20 -0.55 8.25 7.68 3iam91 ILE 99 HA 0.21 0.32 0.81 -0.75 4.18 4.77 3iam91 ILE 99 HB 0.02 -0.06 0.03 -0.04 1.89 1.84 3iam91 ILE 99 HG12 0.03 -0.02 -0.01 -0.04 1.49 1.44 3iam91 ILE 99 HG13 0.06 0.01 0.07 -0.04 1.21 1.32 3iam91 ILE 99 HG23 0.05 -0.05 -0.18 -0.04 0.93 0.71 3iam91 ILE 99 HD13 0.06 0.08 -0.05 -0.04 0.88 0.93 3iam91 PHE 100 H -0.10 -0.18 0.11 -0.55 8.34 7.62 3iam91 PHE 100 HA -0.05 -0.14 0.31 -0.75 4.62 3.99 3iam91 PHE 100 HB2 -0.02 0.27 0.07 -0.04 3.15 3.42 3iam91 PHE 100 HB3 -0.07 0.05 0.10 -0.04 3.06 3.10 3iam91 PHE 100 HD2 -0.12 0.01 -0.53 -0.04 7.28 6.60 3iam91 PHE 100 HE2 -0.04 0.10 -0.26 -0.04 7.38 7.15 3iam91 PHE 100 HZ -0.01 -0.00 -0.07 -0.04 7.32 7.20 3iam91 CYS 101 H 0.01 -0.10 0.09 -0.55 8.50 7.95 3iam91 CYS 101 HA 0.14 0.34 0.51 -0.75 4.58 4.82 3iam91 CYS 101 HB2 0.03 0.12 0.08 -0.04 2.97 3.16 3iam91 CYS 101 HB3 0.04 0.11 -0.06 -0.04 2.97 3.02 3iam91 GLY 102 H -0.08 -0.04 -0.02 -0.55 8.43 7.74 3iam91 GLY 102 HA2 -0.17 -0.09 0.27 -0.51 4.01 3.52 3iam91 GLY 102 HA3 -0.19 0.30 0.34 -0.51 4.01 3.95 3iam91 LEU 103 H -0.03 -0.02 -0.56 -0.55 8.37 7.22 3iam91 LEU 103 HA -0.02 0.20 0.34 -0.75 4.35 4.12 3iam91 LEU 103 HB2 -0.03 -0.17 0.03 -0.04 1.64 1.44 3iam91 LEU 103 HB3 -0.03 0.09 -0.13 -0.04 1.64 1.53 3iam91 LEU 103 HG -0.01 0.00 -0.00 -0.04 1.64 1.59 3iam91 LEU 103 HD13 -0.02 0.02 0.03 -0.04 0.93 0.92 3iam91 LEU 103 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 3iam91 CYS 104 H -0.03 -0.06 -0.33 -0.55 8.50 7.52 3iam91 CYS 104 HA -0.01 0.14 0.34 -0.75 4.58 4.29 3iam91 CYS 104 HB2 0.02 -0.02 -0.12 -0.04 2.97 2.80 3iam91 CYS 104 HB3 -0.01 0.05 -0.07 -0.04 2.97 2.89 3iam91 GLU 105 H -0.05 0.02 -0.19 -0.55 8.60 7.83 3iam91 GLU 105 HA -0.04 0.14 0.41 -0.75 4.29 4.04 3iam91 GLU 105 HB2 -0.10 -0.03 0.04 -0.04 2.09 1.96 3iam91 GLU 105 HB3 -0.11 -0.08 0.11 -0.04 1.99 1.86 3iam91 GLU 105 HG2 -0.07 0.08 -0.28 -0.04 2.34 2.02 3iam91 GLU 105 HG3 -0.07 0.06 0.05 -0.04 2.34 2.33 3iam91 GLU 106 H -0.04 0.20 -0.72 -0.55 8.60 7.50 3iam91 GLU 106 HA -0.02 0.10 0.48 -0.75 4.29 4.09 3iam91 GLU 106 HB2 -0.03 0.02 0.04 -0.04 2.09 2.09 3iam91 GLU 106 HB3 -0.02 0.19 0.14 -0.04 1.99 2.26 3iam91 GLU 106 HG2 -0.01 -0.00 -0.10 -0.04 2.34 2.19 3iam91 GLU 106 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.31 3iam91 ALA 107 H -0.02 0.23 -0.04 -0.55 8.40 8.03 3iam91 ALA 107 HA -0.01 0.10 0.40 -0.75 4.34 4.08 3iam91 ALA 107 HB3 -0.01 -0.03 0.04 -0.04 1.41 1.37 3iam91 CYS 108 H -0.01 0.28 -0.25 -0.55 8.50 7.97 3iam91 CYS 108 HA -0.00 -0.06 0.30 -0.75 4.58 4.06 3iam91 CYS 108 HB2 -0.01 -0.02 0.12 -0.04 2.97 3.03 3iam91 CYS 108 HB3 -0.02 0.28 0.14 -0.04 2.97 3.33 3iam91 PRO 109 HA -0.00 0.24 0.58 -0.51 4.44 4.74 3iam91 PRO 109 HB2 0.01 0.03 0.06 -0.04 2.28 2.33 3iam91 PRO 109 HB3 0.00 0.09 0.13 -0.04 2.02 2.21 3iam91 PRO 109 HG2 0.01 -0.09 0.08 -0.04 2.03 1.98 3iam91 PRO 109 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 3iam91 PRO 109 HD2 0.00 -0.17 0.22 -0.04 3.68 3.69 3iam91 PRO 109 HD3 0.00 0.48 0.21 -0.04 3.65 4.30 3iam91 THR 110 H -0.01 -0.16 -0.20 -0.55 8.28 7.36 3iam91 THR 110 HA 0.02 0.33 0.93 -0.75 4.39 4.91 3iam91 THR 110 HB 0.02 0.13 0.07 -0.04 4.32 4.49 3iam91 THR 110 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.18 3iam91 GLY 111 H -0.03 -0.07 -0.09 -0.55 8.43 7.70 3iam91 GLY 111 HA2 -0.04 0.13 0.25 -0.51 4.01 3.84 3iam91 GLY 111 HA3 -0.04 0.21 0.67 -0.51 4.01 4.34 3iam91 ALA 112 H -0.05 -0.18 -0.02 -0.55 8.40 7.60 3iam91 ALA 112 HA -0.10 0.19 0.40 -0.75 4.34 4.07 3iam91 ALA 112 HB3 -0.09 -0.05 -0.03 -0.04 1.41 1.19 3iam91 ILE 113 H -0.07 -0.09 0.09 -0.55 8.25 7.62 3iam91 ILE 113 HA -0.06 0.33 0.62 -0.75 4.18 4.32 3iam91 ILE 113 HB -0.05 -0.09 0.02 -0.04 1.89 1.73 3iam91 ILE 113 HG12 0.12 -0.12 -0.15 -0.04 1.49 1.30 3iam91 ILE 113 HG13 0.08 0.03 -0.22 -0.04 1.21 1.06 3iam91 ILE 113 HG23 0.01 -0.05 -0.16 -0.04 0.93 0.69 3iam91 ILE 113 HD13 0.04 0.06 -0.19 -0.04 0.88 0.75 3iam91 VAL 114 H -0.07 0.44 0.23 -0.55 8.24 8.29 3iam91 VAL 114 HA -0.13 -0.00 0.67 -0.75 4.13 3.91 3iam91 VAL 114 HB -0.15 0.05 -0.03 -0.04 2.12 1.95 3iam91 VAL 114 HG13 -0.17 0.05 -0.15 -0.04 0.97 0.66 3iam91 VAL 114 HG23 -0.09 0.04 -0.51 -0.04 0.95 0.35 3iam91 LEU 115 H -0.26 0.07 0.09 -0.55 8.37 7.72 3iam91 LEU 115 HA -0.38 -0.04 0.34 -0.75 4.35 3.51 3iam91 LEU 115 HB2 -0.43 0.10 0.09 -0.04 1.64 1.36 3iam91 LEU 115 HB3 -0.38 0.05 0.03 -0.04 1.64 1.29 3iam91 LEU 115 HG -0.39 -0.16 0.02 -0.04 1.64 1.08 3iam91 LEU 115 HD13 -0.51 -0.02 -0.14 -0.04 0.93 0.21 3iam91 LEU 115 HD23 -0.83 0.04 -0.04 -0.04 0.89 0.01 3iam91 GLY 116 H -0.28 0.09 -0.60 -0.55 8.43 7.10 3iam91 GLY 116 HA2 -0.76 0.22 0.60 -0.51 4.01 3.55 3iam91 GLY 116 HA3 -0.48 0.08 0.27 -0.51 4.01 3.37 3iam91 TYR 117 H -0.11 0.05 0.12 -0.55 8.29 7.79 3iam91 TYR 117 HA 0.13 0.30 0.89 -0.75 4.56 5.13 3iam91 TYR 117 HB2 0.04 -0.02 -0.03 -0.04 3.06 3.01 3iam91 TYR 117 HB3 -0.66 -0.00 -0.11 -0.04 2.98 2.16 3iam91 TYR 117 HD2 0.17 0.01 -0.16 -0.04 7.15 7.14 3iam91 TYR 117 HE2 0.06 0.02 -0.10 -0.04 6.85 6.78 3iam91 ASP 118 H 0.35 0.05 0.11 -0.55 8.40 8.36 3iam91 ASP 118 HA 0.59 -0.01 0.37 -0.75 4.63 4.83 3iam91 ASP 118 HB2 0.23 0.01 0.06 -0.04 2.71 2.97 3iam91 ASP 118 HB3 0.20 -0.01 -0.03 -0.04 2.70 2.82 3iam91 PHE 119 H 0.03 -0.11 0.25 -0.55 8.34 7.96 3iam91 PHE 119 HA 0.10 0.18 0.78 -0.75 4.62 4.93 3iam91 PHE 119 HB2 0.11 0.00 0.08 -0.04 3.15 3.30 3iam91 PHE 119 HB3 0.29 0.15 -0.09 -0.04 3.06 3.37 3iam91 PHE 119 HD2 0.14 0.06 -0.07 -0.04 7.28 7.36 3iam91 PHE 119 HE2 0.17 0.04 -0.05 -0.04 7.38 7.49 3iam91 PHE 119 HZ 0.05 0.13 0.07 -0.04 7.32 7.53 3iam91 GLU 120 H -0.65 -0.11 0.17 -0.55 8.60 7.47 3iam91 GLU 120 HA -0.28 0.10 0.52 -0.75 4.29 3.88 3iam91 GLU 120 HB2 -0.32 -0.09 0.29 -0.04 2.09 1.94 3iam91 GLU 120 HB3 -0.20 0.05 0.17 -0.04 1.99 1.97 3iam91 GLU 120 HG2 -0.32 0.08 0.09 -0.04 2.34 2.15 3iam91 GLU 120 HG3 -1.42 -0.01 0.11 -0.04 2.34 0.97 3iam91 MET 121 H -0.02 0.24 0.27 -0.55 8.47 8.42 3iam91 MET 121 HA 0.01 0.11 0.81 -0.75 4.52 4.70 3iam91 MET 121 HB2 0.13 -0.04 0.11 -0.04 2.15 2.31 3iam91 MET 121 HB3 0.09 -0.03 -0.42 -0.04 2.03 1.63 3iam91 MET 121 HG2 0.06 0.10 -0.40 -0.04 2.63 2.35 3iam91 MET 121 HG3 0.04 0.05 -0.12 -0.04 2.56 2.49 3iam91 MET 121 HE3 0.02 -0.01 -0.14 -0.04 2.10 1.93 3iam91 ALA 122 H -0.03 0.04 0.13 -0.55 8.40 8.00 3iam91 ALA 122 HA -0.03 0.14 0.71 -0.75 4.34 4.41 3iam91 ALA 122 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 3iam91 ASP 123 H -0.11 0.28 0.18 -0.55 8.40 8.21 3iam91 ASP 123 HA -0.58 0.14 0.61 -0.75 4.63 4.04 3iam91 ASP 123 HB2 -0.08 0.11 -0.42 -0.04 2.71 2.28 3iam91 ASP 123 HB3 -0.06 0.02 -0.18 -0.04 2.70 2.44 3iam91 TYR 124 H -0.10 0.07 0.11 -0.55 8.29 7.83 3iam91 TYR 124 HA 0.03 0.21 0.49 -0.75 4.56 4.54 3iam91 TYR 124 HB2 0.02 -0.04 0.11 -0.04 3.06 3.11 3iam91 TYR 124 HB3 0.02 0.04 -0.00 -0.04 2.98 3.00 3iam91 TYR 124 HD2 0.02 0.02 -0.03 -0.04 7.15 7.11 3iam91 TYR 124 HE2 0.01 0.03 -0.04 -0.04 6.85 6.82 3iam91 GLU 125 H 0.15 0.07 0.10 -0.55 8.60 8.38 3iam91 GLU 125 HA 0.12 0.22 0.94 -0.75 4.29 4.82 3iam91 GLU 125 HB2 0.09 -0.00 0.09 -0.04 2.09 2.23 3iam91 GLU 125 HB3 0.09 -0.03 0.02 -0.04 1.99 2.03 3iam91 GLU 125 HG2 0.08 0.08 -0.05 -0.04 2.34 2.41 3iam91 GLU 125 HG3 0.11 -0.05 -0.07 -0.04 2.34 2.29 3iam91 TYR 126 H 0.21 0.23 0.14 -0.55 8.29 8.31 3iam91 TYR 126 HA 0.04 0.12 0.29 -0.75 4.56 4.26 3iam91 TYR 126 HB2 0.03 0.09 0.15 -0.04 3.06 3.29 3iam91 TYR 126 HB3 0.03 -0.07 0.16 -0.04 2.98 3.06 3iam91 TYR 126 HD2 0.03 0.01 -0.21 -0.04 7.15 6.93 3iam91 TYR 126 HE2 0.02 0.03 -0.06 -0.04 6.85 6.80 3iam91 SER 127 H 0.23 0.13 -0.13 -0.55 8.46 8.15 3iam91 SER 127 HA 0.19 0.07 0.38 -0.75 4.49 4.38 3iam91 SER 127 HB2 0.07 0.06 0.13 -0.04 3.95 4.17 3iam91 SER 127 HB3 0.14 0.03 0.08 -0.04 3.93 4.14 3iam91 ASP 128 H 0.07 0.57 -0.76 -0.55 8.40 7.73 3iam91 ASP 128 HA 0.01 0.16 0.73 -0.75 4.63 4.78 3iam91 ASP 128 HB2 0.05 0.26 0.11 -0.04 2.71 3.09 3iam91 ASP 128 HB3 0.02 -0.03 0.10 -0.04 2.70 2.74 3iam91 LEU 129 H 0.00 0.37 -0.11 -0.55 8.37 8.08 3iam91 LEU 129 HA 0.13 0.21 0.76 -0.75 4.35 4.69 3iam91 LEU 129 HB2 -0.14 0.23 0.15 -0.04 1.64 1.83 3iam91 LEU 129 HB3 -0.02 -0.15 0.13 -0.04 1.64 1.56 3iam91 LEU 129 HG 0.00 -0.05 -0.29 -0.04 1.64 1.26 3iam91 LEU 129 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.74 3iam91 LEU 129 HD23 0.11 0.02 -0.01 -0.04 0.89 0.96 3iam91 VAL 130 H 0.04 0.15 -0.24 -0.55 8.24 7.64 3iam91 VAL 130 HA 0.08 0.19 1.02 -0.75 4.13 4.66 3iam91 VAL 130 HB 0.02 -0.08 -0.00 -0.04 2.12 2.02 3iam91 VAL 130 HG13 0.03 -0.01 0.05 -0.04 0.97 1.01 3iam91 VAL 130 HG23 0.01 -0.02 -0.22 -0.04 0.95 0.68 3iam91 TYR 131 H 0.29 0.38 0.21 -0.55 8.29 8.62 3iam91 TYR 131 HA 0.02 0.12 0.53 -0.75 4.56 4.47 3iam91 TYR 131 HB2 0.01 -0.02 0.15 -0.04 3.06 3.16 3iam91 TYR 131 HB3 0.04 0.03 0.04 -0.04 2.98 3.05 3iam91 TYR 131 HD2 0.04 0.06 -0.13 -0.04 7.15 7.08 3iam91 TYR 131 HE2 0.05 0.08 0.07 -0.04 6.85 7.01 3iam91 GLY 132 H 0.07 0.14 0.19 -0.55 8.43 8.28 3iam91 GLY 132 HA2 0.11 0.40 1.04 -0.51 4.01 5.04 3iam91 GLY 132 HA3 0.06 0.03 0.39 -0.51 4.01 3.99 3iam91 LYS 133 H 0.13 0.28 0.25 -0.55 8.42 8.53 3iam91 LYS 133 HA 0.11 0.05 0.37 -0.75 4.32 4.09 3iam91 LYS 133 HB2 0.14 -0.01 0.22 -0.04 1.87 2.17 3iam91 LYS 133 HB3 0.08 0.01 0.17 -0.04 1.79 2.01 3iam91 LYS 133 HG2 0.05 0.05 -0.03 -0.04 1.46 1.49 3iam91 LYS 133 HG3 0.02 -0.05 0.05 -0.04 1.46 1.44 3iam91 LYS 133 HD2 0.08 -0.12 -0.03 -0.04 1.69 1.58 3iam91 LYS 133 HD3 0.13 0.07 -0.02 -0.04 1.68 1.82 3iam91 LYS 133 HE2 0.06 -0.07 0.01 -0.04 2.99 2.95 3iam91 LYS 133 HE3 0.17 0.16 0.06 -0.04 2.99 3.33 3iam91 GLU 134 H 0.06 0.11 -0.13 -0.55 8.60 8.10 3iam91 GLU 134 HA 0.04 0.09 0.37 -0.75 4.29 4.03 3iam91 GLU 134 HB2 0.02 0.08 0.10 -0.04 2.09 2.24 3iam91 GLU 134 HB3 0.03 0.00 0.09 -0.04 1.99 2.08 3iam91 GLU 134 HG2 0.01 0.07 -0.29 -0.04 2.34 2.09 3iam91 GLU 134 HG3 0.01 0.06 -0.04 -0.04 2.34 2.33 3iam91 ASP 135 H 0.08 0.42 -0.63 -0.55 8.40 7.73 3iam91 ASP 135 HA 0.05 0.19 0.69 -0.75 4.63 4.80 3iam91 ASP 135 HB2 0.13 -0.07 0.24 -0.04 2.71 2.97 3iam91 ASP 135 HB3 0.03 0.03 0.13 -0.04 2.70 2.86 3iam91 MET 136 H 0.12 0.33 -0.05 -0.55 8.47 8.31 3iam91 MET 136 HA 0.17 0.34 1.00 -0.75 4.52 5.28 3iam91 MET 136 HB2 0.09 -0.14 -0.10 -0.04 2.15 1.96 3iam91 MET 136 HB3 0.12 0.32 0.03 -0.04 2.03 2.45 3iam91 MET 136 HG2 0.27 0.06 -0.30 -0.04 2.63 2.62 3iam91 MET 136 HG3 0.21 0.15 -0.18 -0.04 2.56 2.70 3iam91 MET 136 HE3 0.15 -0.03 -0.28 -0.04 2.10 1.91 3iam91 LEU 137 H 0.07 0.13 0.04 -0.55 8.37 8.07 3iam91 LEU 137 HA 0.03 0.17 0.66 -0.75 4.35 4.45 3iam91 LEU 137 HB2 0.04 0.03 0.12 -0.04 1.64 1.80 3iam91 LEU 137 HB3 0.03 -0.14 0.09 -0.04 1.64 1.58 3iam91 LEU 137 HG 0.01 0.03 0.07 -0.04 1.64 1.71 3iam91 LEU 137 HD13 0.01 0.07 -0.01 -0.04 0.93 0.96 3iam91 LEU 137 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 3iam91 VAL 138 H 0.04 0.19 0.22 -0.55 8.24 8.14 3iam91 VAL 138 HA 0.19 0.14 0.29 -0.75 4.13 4.00 3iam91 VAL 138 HB 0.09 0.03 -0.13 -0.04 2.12 2.07 3iam91 VAL 138 HG13 0.09 0.06 -0.10 -0.04 0.97 0.98 3iam91 VAL 138 HG23 0.03 -0.00 0.11 -0.04 0.95 1.05 3iam91 ASP 139 H 0.03 -0.01 -0.16 -0.55 8.40 7.71 3iam91 ASP 139 HA -0.01 0.11 0.30 -0.75 4.63 4.27 3iam91 ASP 139 HB2 0.00 0.02 0.02 -0.04 2.71 2.70 3iam91 ASP 139 HB3 0.01 0.02 0.06 -0.04 2.70 2.75 3iam91 VAL 140 H 0.05 0.15 -0.66 -0.55 8.24 7.23 3iam91 VAL 140 HA 0.01 0.03 0.57 -0.75 4.13 3.99 3iam91 VAL 140 HB 0.04 -0.09 -0.05 -0.04 2.12 1.98 3iam91 VAL 140 HG13 0.10 0.06 -0.22 -0.04 0.97 0.87 3iam91 VAL 140 HG23 0.05 0.01 -0.16 -0.04 0.95 0.81 3iam91 VAL 141 H -0.00 0.13 0.19 -0.55 8.24 8.01 3iam91 VAL 141 HA -0.04 0.12 0.76 -0.75 4.13 4.23 3iam91 VAL 141 HB -0.02 -0.05 0.21 -0.04 2.12 2.21 3iam91 VAL 141 HG13 -0.05 -0.00 -0.04 -0.04 0.97 0.84 3iam91 VAL 141 HG23 -0.07 0.05 0.04 -0.04 0.95 0.93 3iam91 GLY 142 H 0.10 0.12 0.11 -0.55 8.43 8.21 3iam91 GLY 142 HA2 0.07 -0.09 0.34 -0.51 4.01 3.81 3iam91 GLY 142 HA3 0.03 0.21 0.73 -0.51 4.01 4.47 3iam91 THR 143 H 0.07 0.05 0.17 -0.55 8.28 8.01 3iam91 THR 143 HA 0.27 0.27 0.66 -0.75 4.39 4.83 3iam91 THR 143 HB 0.28 -0.00 0.11 -0.04 4.32 4.67 3iam91 THR 143 HG23 0.12 0.00 -0.13 -0.04 1.22 1.17 3iam91 LYS 144 H 0.13 0.17 0.14 -0.55 8.42 8.30 3iam91 LYS 144 HA -0.09 0.08 0.35 -0.75 4.32 3.91 3iam91 LYS 144 HB2 -0.14 0.04 0.19 -0.04 1.87 1.92 3iam91 LYS 144 HB3 -0.12 0.00 0.04 -0.04 1.79 1.67 3iam91 LYS 144 HG2 -0.32 -0.01 0.06 -0.04 1.46 1.14 3iam91 LYS 144 HG3 -1.11 -0.03 0.10 -0.04 1.46 0.38 3iam91 LYS 144 HD2 -0.42 0.14 0.04 -0.04 1.69 1.41 3iam91 LYS 144 HD3 -0.19 -0.03 0.05 -0.04 1.68 1.47 3iam91 LYS 144 HE2 -0.25 -0.07 0.01 -0.04 2.99 2.64 3iam91 LYS 144 HE3 -0.50 -0.13 -0.02 -0.04 2.99 2.30 3iam91 PRO 145 HA 0.00 0.02 0.48 -0.51 4.44 4.43 3iam91 PRO 145 HB2 -0.02 0.05 -0.02 -0.04 2.28 2.25 3iam91 PRO 145 HB3 -0.07 0.09 0.11 -0.04 2.02 2.11 3iam91 PRO 145 HG2 0.03 -0.01 0.03 -0.04 2.03 2.05 3iam91 PRO 145 HG3 -0.01 0.23 -0.12 -0.04 2.03 2.09 3iam91 PRO 145 HD2 0.08 -0.00 0.14 -0.04 3.68 3.85 3iam91 PRO 145 HD3 -0.01 0.14 0.06 -0.04 3.65 3.80 3iam91 GLN 146 H 0.01 0.10 -0.24 -0.55 8.47 7.80 3iam91 GLN 146 HA -0.01 0.05 0.38 -0.75 4.36 4.02 3iam91 GLN 146 HB2 0.01 -0.08 0.17 -0.04 2.15 2.22 3iam91 GLN 146 HB3 -0.01 0.05 0.07 -0.04 2.02 2.08 3iam91 GLN 146 HG2 -0.04 0.04 0.10 -0.04 2.40 2.46 3iam91 GLN 146 HG3 -0.01 0.07 0.15 -0.04 2.39 2.55 3iam91 GLN 146 HE21 -0.12 -0.13 0.16 -0.04 6.97 6.83 3iam91 GLN 146 HE22 -0.08 0.12 0.12 -0.04 7.69 7.82 3iam91 ARG 147 H 0.01 0.59 -0.15 -0.55 8.46 8.35 3iam91 ARG 147 HA 0.00 0.10 0.59 -0.75 4.34 4.27 3iam91 ARG 147 HB2 -0.00 0.05 0.02 -0.04 1.90 1.93 3iam91 ARG 147 HB3 0.00 -0.05 -0.01 -0.04 1.80 1.70 3iam91 ARG 147 HG2 0.01 -0.00 -0.01 -0.04 1.67 1.62 3iam91 ARG 147 HG3 0.03 0.00 -0.25 -0.04 1.67 1.41 3iam91 ARG 147 HD2 0.01 -0.07 -0.02 -0.04 3.22 3.09 3iam91 ARG 147 HD3 0.03 0.14 -0.23 -0.04 3.22 3.12 3iam91 ARG 148 H 0.00 0.64 0.05 -0.55 8.46 8.60 3iam91 ARG 148 HA 0.00 0.05 0.52 -0.75 4.34 4.16 3iam91 ARG 148 HB2 -0.00 -0.03 0.06 -0.04 1.90 1.89 3iam91 ARG 148 HB3 0.02 0.07 0.14 -0.04 1.80 1.99 3iam91 ARG 148 HG2 0.04 0.02 -0.28 -0.04 1.67 1.41 3iam91 ARG 148 HG3 0.02 -0.05 0.04 -0.04 1.67 1.63 3iam91 ARG 148 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 3iam91 ARG 148 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.19 3iam91 GLU 149 H 0.02 0.64 -0.03 -0.55 8.60 8.69 3iam91 GLU 149 HA 0.02 0.04 0.55 -0.75 4.29 4.15 3iam91 GLU 149 HB2 0.04 -0.05 0.08 -0.04 2.09 2.12 3iam91 GLU 149 HB3 0.01 0.09 0.08 -0.04 1.99 2.13 3iam91 GLU 149 HG2 0.01 0.06 -0.24 -0.04 2.34 2.13 3iam91 GLU 149 HG3 0.02 -0.03 0.01 -0.04 2.34 2.30 3iam91 ALA 150 H 0.00 0.32 -0.31 -0.55 8.40 7.87 3iam91 ALA 150 HA 0.00 0.06 0.45 -0.75 4.34 4.09 3iam91 ALA 150 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 3iam91 LYS 151 H 0.01 0.15 -1.10 -0.55 8.42 6.93 3iam91 LYS 151 HA 0.00 0.11 0.71 -0.75 4.32 4.38 3iam91 LYS 151 HB2 0.00 0.16 0.23 -0.04 1.87 2.23 3iam91 LYS 151 HB3 0.00 -0.09 0.18 -0.04 1.79 1.84 3iam91 LYS 151 HG2 0.00 -0.06 0.04 -0.04 1.46 1.39 3iam91 LYS 151 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 3iam91 LYS 151 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 3iam91 LYS 151 HD3 -0.00 0.13 -0.02 -0.04 1.68 1.75 3iam91 LYS 151 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 3iam91 LYS 151 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 3iam91 ARG 152 H 0.01 0.32 0.11 -0.55 8.46 8.34 3iam91 ARG 152 HA 0.00 0.04 0.41 -0.75 4.34 4.03 3iam91 ARG 152 HB2 0.00 -0.03 0.20 -0.04 1.90 2.04 3iam91 ARG 152 HB3 0.01 -0.03 0.17 -0.04 1.80 1.90 3iam91 ARG 152 HG2 0.01 0.16 0.06 -0.04 1.67 1.86 3iam91 ARG 152 HG3 0.01 -0.01 0.00 -0.04 1.67 1.63 3iam91 ARG 152 HD2 0.01 -0.05 0.04 -0.04 3.22 3.18 3iam91 ARG 152 HD3 0.01 -0.01 0.06 -0.04 3.22 3.24 3iam91 THR 153 H 0.00 0.17 -1.30 -0.55 8.28 6.60 3iam91 THR 153 HA 0.00 0.16 0.90 -0.75 4.39 4.70 3iam91 THR 153 HB 0.00 0.12 0.02 -0.04 4.32 4.42 3iam91 THR 153 HG23 0.00 -0.09 -0.13 -0.04 1.22 0.96 3iam91 GLY 154 H 0.00 0.27 -0.05 -0.55 8.43 8.11 3iam91 GLY 154 HA2 -0.00 0.04 0.36 -0.51 4.01 3.90 3iam91 GLY 154 HA3 -0.00 0.00 0.38 -0.51 4.01 3.88 3iam91 LYS 155 H -0.00 0.04 -0.47 -0.55 8.42 7.44 3iam91 LYS 155 HA -0.00 0.21 0.99 -0.75 4.32 4.76 3iam91 LYS 155 HB2 -0.00 0.04 -0.06 -0.04 1.87 1.81 3iam91 LYS 155 HB3 -0.00 -0.06 0.06 -0.04 1.79 1.75 3iam91 LYS 155 HG2 -0.00 -0.07 -0.03 -0.04 1.46 1.32 3iam91 LYS 155 HG3 -0.01 0.15 -0.14 -0.04 1.46 1.42 3iam91 LYS 155 HD2 -0.00 0.04 0.09 -0.04 1.69 1.78 3iam91 LYS 155 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 3iam91 LYS 155 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 3iam91 LYS 155 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3iam91 PRO 156 HA -0.01 0.00 0.32 -0.51 4.44 4.24 3iam91 PRO 156 HB2 -0.01 0.02 -0.06 -0.04 2.28 2.19 3iam91 PRO 156 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 3iam91 PRO 156 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 3iam91 PRO 156 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 3iam91 PRO 156 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 3iam91 PRO 156 HD3 -0.01 0.31 0.12 -0.04 3.65 4.04 3iam91 VAL 157 H -0.02 0.07 0.16 -0.55 8.24 7.90 3iam91 VAL 157 HA -0.02 0.13 0.48 -0.75 4.13 3.96 3iam91 VAL 157 HB -0.03 -0.07 -0.14 -0.04 2.12 1.83 3iam91 VAL 157 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.87 3iam91 VAL 157 HG23 -0.02 0.03 0.10 -0.04 0.95 1.02 3iam91 LYS 158 H -0.04 0.20 0.20 -0.55 8.42 8.23 3iam91 LYS 158 HA -0.06 0.16 0.96 -0.75 4.32 4.63 3iam91 LYS 158 HB2 -0.04 -0.00 0.14 -0.04 1.87 1.93 3iam91 LYS 158 HB3 -0.05 0.02 -0.08 -0.04 1.79 1.63 3iam91 LYS 158 HG2 -0.04 0.02 0.03 -0.04 1.46 1.43 3iam91 LYS 158 HG3 -0.03 0.03 -0.07 -0.04 1.46 1.36 3iam91 LYS 158 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.63 3iam91 LYS 158 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.58 3iam91 LYS 158 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.86 3iam91 LYS 158 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 3iam91 VAL 159 H -0.14 0.20 0.12 -0.55 8.24 7.87 3iam91 VAL 159 HA -0.22 0.05 0.75 -0.75 4.13 3.95 3iam91 VAL 159 HB -0.81 0.03 0.02 -0.04 2.12 1.33 3iam91 VAL 159 HG13 -0.37 -0.03 0.03 -0.04 0.97 0.56 3iam91 VAL 159 HG23 -0.16 0.03 0.07 -0.04 0.95 0.85 3iam91 GLY 160 H -0.23 0.06 0.14 -0.55 8.43 7.86 3iam91 GLY 160 HA2 -0.04 0.20 0.47 -0.51 4.01 4.13 3iam91 GLY 160 HA3 -0.01 -0.00 0.40 -0.51 4.01 3.89 3iam91 TYR 161 H -0.25 0.42 -0.38 -0.55 8.29 7.54 3iam91 TYR 161 HA 0.03 0.04 0.50 -0.75 4.56 4.38 3iam91 TYR 161 HB2 -0.00 0.12 0.23 -0.04 3.06 3.36 3iam91 TYR 161 HB3 0.27 0.04 -0.07 -0.04 2.98 3.17 3iam91 TYR 161 HD2 0.24 0.06 -0.43 -0.04 7.15 6.98 3iam91 TYR 161 HE2 0.21 -0.09 -0.20 -0.04 6.85 6.73 3iam91 VAL 162 H 0.13 0.58 0.29 -0.55 8.24 8.70 3iam91 VAL 162 HA 0.16 0.48 0.65 -0.75 4.13 4.67 3iam91 VAL 162 HB -0.00 -0.09 -0.01 -0.04 2.12 1.97 3iam91 VAL 162 HG13 0.02 0.02 -0.13 -0.04 0.97 0.83 3iam91 VAL 162 HG23 -0.02 -0.03 -0.32 -0.04 0.95 0.54 3iam91 VAL 163 H -0.02 0.27 0.22 -0.55 8.24 8.16 3iam91 VAL 163 HA -0.19 0.29 0.72 -0.75 4.13 4.20 3iam91 VAL 163 HB -0.39 0.11 0.02 -0.04 2.12 1.82 3iam91 VAL 163 HG13 -0.63 0.02 -0.39 -0.04 0.97 -0.07 3iam91 VAL 163 HG23 -0.15 -0.05 -0.42 -0.04 0.95 0.28 3iam91 PRO 164 HA -0.08 0.02 0.45 -0.51 4.44 4.32 3iam91 PRO 164 HB2 -0.41 0.02 -0.02 -0.04 2.28 1.84 3iam91 PRO 164 HB3 -0.19 0.02 0.10 -0.04 2.02 1.91 3iam91 PRO 164 HG2 -0.63 -0.03 0.19 -0.04 2.03 1.52 3iam91 PRO 164 HG3 -0.35 0.00 0.13 -0.04 2.03 1.77 3iam91 PRO 164 HD2 -0.27 0.26 0.29 -0.04 3.68 3.92 3iam91 PRO 164 HD3 -0.19 0.15 0.13 -0.04 3.65 3.70 3iam91 TYR 165 H -0.31 0.24 0.01 -0.55 8.29 7.67 3iam91 TYR 165 HA 0.04 0.15 0.35 -0.75 4.56 4.34 3iam91 TYR 165 HB2 0.04 0.05 -0.01 -0.04 3.06 3.10 3iam91 TYR 165 HB3 0.02 0.15 -0.01 -0.04 2.98 3.10 3iam91 TYR 165 HD2 0.03 0.05 -0.40 -0.04 7.15 6.79 3iam91 TYR 165 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 3iam91 VAL 166 H 0.24 0.18 0.05 -0.55 8.24 8.16 3iam91 VAL 166 HA 0.39 0.10 0.77 -0.75 4.13 4.64 3iam91 VAL 166 HB 0.27 0.09 -0.05 -0.04 2.12 2.39 3iam91 VAL 166 HG13 0.43 0.02 -0.10 -0.04 0.97 1.29 3iam91 VAL 166 HG23 0.17 0.01 0.05 -0.04 0.95 1.15 3iam91 ARG 167 H 0.28 0.19 0.11 -0.55 8.46 8.49 3iam91 ARG 167 HA 0.16 0.06 0.21 -0.75 4.34 4.02 3iam91 ARG 167 HB2 0.02 -0.06 0.04 -0.04 1.90 1.86 3iam91 ARG 167 HB3 0.04 -0.15 0.06 -0.04 1.80 1.71 3iam91 ARG 167 HG2 0.18 -0.08 -0.00 -0.04 1.67 1.73 3iam91 ARG 167 HG3 0.18 0.19 0.16 -0.04 1.67 2.17 3iam91 ARG 167 HD2 0.02 -0.13 0.01 -0.04 3.22 3.08 3iam91 ARG 167 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.23 3iam91 PRO 168 HA -0.00 0.12 0.51 -0.51 4.44 4.55 3iam91 PRO 168 HB2 -0.01 0.00 0.04 -0.04 2.28 2.27 3iam91 PRO 168 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 3iam91 PRO 168 HG2 -0.03 0.03 0.07 -0.04 2.03 2.06 3iam91 PRO 168 HG3 -0.07 0.06 0.07 -0.04 2.03 2.06 3iam91 PRO 168 HD2 0.03 0.06 0.19 -0.04 3.68 3.91 3iam91 PRO 168 HD3 -0.03 0.15 0.10 -0.04 3.65 3.83 3iam91 GLU 169 H -0.00 0.07 -0.21 -0.55 8.60 7.91 3iam91 GLU 169 HA -0.02 0.09 0.34 -0.75 4.29 3.94 3iam91 GLU 169 HB2 -0.05 -0.01 0.01 -0.04 2.09 2.00 3iam91 GLU 169 HB3 -0.06 0.05 -0.00 -0.04 1.99 1.94 3iam91 GLU 169 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 3iam91 GLU 169 HG3 -0.02 0.01 -0.00 -0.04 2.34 2.29 3iam91 LEU 170 H -0.01 0.15 -0.52 -0.55 8.37 7.45 3iam91 LEU 170 HA -0.06 0.16 0.46 -0.75 4.35 4.17 3iam91 LEU 170 HB2 -0.03 -0.00 -0.02 -0.04 1.64 1.54 3iam91 LEU 170 HB3 -0.02 -0.05 0.12 -0.04 1.64 1.65 3iam91 LEU 170 HG -0.25 -0.03 -0.08 -0.04 1.64 1.23 3iam91 LEU 170 HD13 -0.83 0.00 -0.03 -0.04 0.93 0.04 3iam91 LEU 170 HD23 -0.25 0.03 -0.17 -0.04 0.89 0.46 3iam91 GLU 171 H 0.01 0.30 -0.69 -0.55 8.60 7.67 3iam91 GLU 171 HA 0.05 -0.01 0.28 -0.75 4.29 3.85 3iam91 GLU 171 HB2 0.01 0.14 0.12 -0.04 2.09 2.32 3iam91 GLU 171 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 3iam91 GLU 171 HG2 0.02 -0.04 0.01 -0.04 2.34 2.28 3iam91 GLU 171 HG3 0.03 -0.01 -0.10 -0.04 2.34 2.22 3iam91 GLY 172 H 0.07 0.11 0.09 -0.55 8.43 8.16 3iam91 GLY 172 HA2 0.05 -0.04 0.31 -0.51 4.01 3.81 3iam91 GLY 172 HA3 0.06 0.11 0.47 -0.51 4.01 4.14 3iam91 PHE 173 H 0.22 0.55 -0.43 -0.55 8.34 8.13 3iam91 PHE 173 HA 0.04 0.08 0.32 -0.75 4.62 4.30 3iam91 PHE 173 HB2 0.00 0.03 0.05 -0.04 3.15 3.19 3iam91 PHE 173 HB3 0.05 -0.02 0.10 -0.04 3.06 3.14 3iam91 PHE 173 HD2 0.10 -0.01 -0.12 -0.04 7.28 7.21 3iam91 PHE 173 HE2 0.21 0.01 -0.06 -0.04 7.38 7.50 3iam91 PHE 173 HZ 0.19 -0.18 0.02 -0.04 7.32 7.30 3iam91 LYS 174 H -0.27 0.21 0.20 -0.55 8.42 8.01 3iam91 LYS 174 HA -0.01 0.06 0.65 -0.75 4.32 4.27 3iam91 LYS 174 HB2 -0.12 -0.00 0.19 -0.04 1.87 1.89 3iam91 LYS 174 HB3 -0.05 -0.05 0.04 -0.04 1.79 1.69 3iam91 LYS 174 HG2 -0.01 0.06 -0.04 -0.04 1.46 1.43 3iam91 LYS 174 HG3 -0.04 0.07 0.11 -0.04 1.46 1.56 3iam91 LYS 174 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 3iam91 LYS 174 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 3iam91 LYS 174 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 3iam91 LYS 174 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 3iam91 ALA 175 H 0.09 0.26 0.19 -0.55 8.40 8.40 3iam91 ALA 175 HA 0.05 0.19 0.82 -0.75 4.34 4.64 3iam91 ALA 175 HB3 0.48 0.00 -0.16 -0.04 1.41 1.68 3iam91 PRO 176 HA 0.04 0.02 0.47 -0.51 4.44 4.47 3iam91 PRO 176 HB2 0.03 0.12 0.23 -0.04 2.28 2.62 3iam91 PRO 176 HB3 -0.01 0.02 0.16 -0.04 2.02 2.15 3iam91 PRO 176 HG2 0.18 0.02 0.05 -0.04 2.03 2.23 3iam91 PRO 176 HG3 -0.16 -0.01 0.12 -0.04 2.03 1.94 3iam91 PRO 176 HD2 0.25 0.07 0.19 -0.04 3.68 4.14 3iam91 PRO 176 HD3 0.02 0.17 0.14 -0.04 3.65 3.93 3iam91 THR 177 H 0.05 0.21 0.19 -0.55 8.28 8.18 3iam91 THR 177 HA 0.03 -0.04 1.06 -0.75 4.39 4.69 3iam91 THR 177 HB 0.03 0.20 -0.14 -0.04 4.32 4.38 3iam91 THR 177 HG23 0.12 0.09 -0.51 -0.04 1.22 0.88 3iam91 GLU 178 H 0.02 0.14 -0.03 -0.55 8.60 8.18 3iam91 GLU 178 HA 0.02 0.06 0.37 -0.75 4.29 3.98 3iam91 GLU 178 HB2 0.00 0.00 0.08 -0.04 2.09 2.14 3iam91 GLU 178 HB3 0.00 0.01 -0.01 -0.04 1.99 1.94 3iam91 GLU 178 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 3iam91 GLU 178 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 3iam91 GLY 179 H -0.01 0.00 -0.76 -0.55 8.43 7.12 3iam91 GLY 179 HA2 -0.04 -0.01 -0.14 -0.51 4.01 3.31 3iam91 GLY 179 HA3 -0.01 0.19 0.27 -0.51 4.01 3.95