============================================================================= 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 7 0.840 3.791 29.756 54.950 -99.200 -91.000 PHE 8 1.000 3.592 39.214 56.340 -99.200 -91.000 PHE 18 1.000 34.055 28.177 52.488 -99.200 -91.000 PHE 32 1.000 30.806 40.275 50.290 -99.200 -91.000 TRP 33 1.040 25.492 36.099 54.018 -99.200 -91.000 TRP6 33 1.020 24.729 33.903 53.628 -99.200 -91.000 TYR 45 0.840 37.547 43.544 57.066 -99.200 -91.000 PHE 51 1.000 26.326 45.337 62.290 -99.200 -91.000 HIS 55 0.900 18.752 49.193 51.730 -99.200 -91.000 TYR 58 0.840 18.437 42.964 52.762 -99.200 -91.000 PHE 64 1.000 28.515 33.760 59.918 -99.200 -91.000 TRP 69 1.040 30.855 27.939 57.353 -99.200 -91.000 TRP6 69 1.020 32.764 29.340 57.255 -99.200 -91.000 HIS 74 0.900 15.838 36.570 62.975 -99.200 -91.000 TYR 84 0.840 17.694 37.544 49.604 -99.200 -91.000 HIS 89 0.900 35.619 39.133 48.014 -99.200 -91.000 HIS 90 0.900 42.893 34.021 52.182 -99.200 -91.000 HIS 100 0.900 31.254 29.124 48.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i85A1 MET 0 HA 0.01 -0.02 0.21 -0.75 4.52 3.97 1i85A1 MET 0 HB2 0.02 0.01 0.02 -0.04 2.15 2.16 1i85A1 MET 0 HB3 0.02 -0.04 0.03 -0.04 2.03 2.00 1i85A1 MET 0 HG2 0.03 -0.46 0.01 -0.04 2.63 2.18 1i85A1 MET 0 HG3 0.03 0.22 -0.11 -0.04 2.56 2.67 1i85A1 MET 0 HE3 0.03 -0.02 -0.09 -0.04 2.10 1.98 1i85A1 LEU 1 H 0.03 0.09 -0.07 -0.55 8.37 7.87 1i85A1 LEU 1 HA 0.03 0.01 0.42 -0.75 4.35 4.05 1i85A1 LEU 1 HB2 0.04 0.31 -0.02 -0.04 1.64 1.93 1i85A1 LEU 1 HB3 0.05 0.01 0.19 -0.04 1.64 1.85 1i85A1 LEU 1 HG 0.04 0.01 0.14 -0.04 1.64 1.78 1i85A1 LEU 1 HD13 0.06 -0.01 0.01 -0.04 0.93 0.95 1i85A1 LEU 1 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.77 1i85A1 LYS 2 H 0.03 0.21 0.21 -0.55 8.42 8.31 1i85A1 LYS 2 HA 0.05 0.02 0.97 -0.75 4.32 4.60 1i85A1 LYS 2 HB2 0.03 0.01 0.06 -0.04 1.87 1.92 1i85A1 LYS 2 HB3 0.03 -0.01 -0.03 -0.04 1.79 1.74 1i85A1 LYS 2 HG2 0.04 -0.01 -0.04 -0.04 1.46 1.41 1i85A1 LYS 2 HG3 0.03 -0.06 -0.04 -0.04 1.46 1.35 1i85A1 LYS 2 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 1i85A1 LYS 2 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 1i85A1 LYS 2 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1i85A1 LYS 2 HE3 0.02 0.09 -0.02 -0.04 2.99 3.04 1i85A1 ILE 3 H 0.04 0.78 0.29 -0.55 8.25 8.81 1i85A1 ILE 3 HA 0.02 0.11 0.97 -0.75 4.18 4.53 1i85A1 ILE 3 HB 0.01 -0.03 -0.01 -0.04 1.89 1.82 1i85A1 ILE 3 HG12 0.03 0.08 0.01 -0.04 1.49 1.57 1i85A1 ILE 3 HG13 0.05 0.04 0.12 -0.04 1.21 1.38 1i85A1 ILE 3 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 1i85A1 ILE 3 HD13 0.00 -0.07 0.06 -0.04 0.88 0.83 1i85A1 GLN 4 H 0.01 0.17 0.17 -0.55 8.47 8.27 1i85A1 GLN 4 HA -0.01 0.23 1.03 -0.75 4.36 4.85 1i85A1 GLN 4 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.18 1i85A1 GLN 4 HB3 -0.06 0.02 0.03 -0.04 2.02 1.97 1i85A1 GLN 4 HG2 -0.00 -0.05 -0.11 -0.04 2.40 2.20 1i85A1 GLN 4 HG3 0.01 0.01 0.02 -0.04 2.39 2.38 1i85A1 GLN 4 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 1i85A1 GLN 4 HE22 -0.01 -0.02 -0.08 -0.04 7.69 7.54 1i85A1 ALA 5 H -0.03 0.73 0.46 -0.55 8.40 9.00 1i85A1 ALA 5 HA 0.05 0.13 0.92 -0.75 4.34 4.69 1i85A1 ALA 5 HB3 -0.00 0.01 -0.11 -0.04 1.41 1.27 1i85A1 TYR 6 H 0.22 0.11 0.14 -0.55 8.29 8.20 1i85A1 TYR 6 HA 0.06 0.28 0.69 -0.75 4.56 4.84 1i85A1 TYR 6 HB2 0.01 -0.07 0.11 -0.04 3.06 3.07 1i85A1 TYR 6 HB3 0.05 0.10 0.04 -0.04 2.98 3.12 1i85A1 TYR 6 HD2 0.05 -0.03 -0.01 -0.04 7.15 7.11 1i85A1 TYR 6 HE2 0.03 0.06 -0.09 -0.04 6.85 6.81 1i85A1 PHE 7 H 0.33 0.42 0.20 -0.55 8.34 8.75 1i85A1 PHE 7 HA 0.04 0.03 0.29 -0.75 4.62 4.22 1i85A1 PHE 7 HB2 0.03 -0.00 -0.04 -0.04 3.15 3.10 1i85A1 PHE 7 HB3 0.09 -0.05 0.17 -0.04 3.06 3.23 1i85A1 PHE 7 HD2 0.04 -0.03 -0.06 -0.04 7.28 7.18 1i85A1 PHE 7 HE2 0.02 -0.02 0.01 -0.04 7.38 7.35 1i85A1 PHE 7 HZ 0.02 0.00 -0.01 -0.04 7.32 7.28 1i85A1 ASN 8 H -0.18 0.47 0.18 -0.55 8.53 8.45 1i85A1 ASN 8 HA -0.32 0.06 0.32 -0.75 4.76 4.07 1i85A1 ASN 8 HB2 -1.35 -0.08 -0.24 -0.04 2.88 1.17 1i85A1 ASN 8 HB3 -0.43 0.20 0.25 -0.04 2.79 2.78 1i85A1 ASN 8 HD21 -0.13 -0.02 0.05 -0.04 7.03 6.88 1i85A1 ASN 8 HD22 -0.22 -0.00 0.03 -0.04 7.74 7.50 1i85A1 GLU 9 H -0.04 0.35 -0.36 -0.55 8.60 8.00 1i85A1 GLU 9 HA -0.03 0.16 0.72 -0.75 4.29 4.38 1i85A1 GLU 9 HB2 0.05 0.11 0.04 -0.04 2.09 2.25 1i85A1 GLU 9 HB3 0.01 -0.11 0.21 -0.04 1.99 2.07 1i85A1 GLU 9 HG2 0.06 0.12 -0.41 -0.04 2.34 2.07 1i85A1 GLU 9 HG3 0.12 -0.10 -0.02 -0.04 2.34 2.30 1i85A1 THR 10 H -0.04 0.16 0.19 -0.55 8.28 8.04 1i85A1 THR 10 HA -0.13 0.39 1.09 -0.75 4.39 4.99 1i85A1 THR 10 HB -0.15 -0.04 -0.01 -0.04 4.32 4.09 1i85A1 THR 10 HG23 -0.48 0.03 -0.32 -0.04 1.22 0.41 1i85A1 ALA 11 H -0.18 0.56 0.31 -0.55 8.40 8.55 1i85A1 ALA 11 HA -0.07 0.16 0.87 -0.75 4.34 4.54 1i85A1 ALA 11 HB3 -0.10 0.02 -0.08 -0.04 1.41 1.22 1i85A1 ASP 12 H -0.07 0.22 0.03 -0.55 8.40 8.04 1i85A1 ASP 12 HA -0.14 0.12 0.67 -0.75 4.63 4.53 1i85A1 ASP 12 HB2 -0.03 0.05 0.13 -0.04 2.71 2.82 1i85A1 ASP 12 HB3 -0.03 -0.02 -0.10 -0.04 2.70 2.51 1i85A1 LEU 13 H -0.25 0.53 0.09 -0.55 8.37 8.19 1i85A1 LEU 13 HA 0.03 0.17 0.58 -0.75 4.35 4.37 1i85A1 LEU 13 HB2 -0.59 0.01 0.18 -0.04 1.64 1.20 1i85A1 LEU 13 HB3 0.14 0.07 -0.04 -0.04 1.64 1.77 1i85A1 LEU 13 HG -0.25 0.00 -0.07 -0.04 1.64 1.27 1i85A1 LEU 13 HD13 -0.23 -0.01 -0.25 -0.04 0.93 0.40 1i85A1 LEU 13 HD23 -0.50 0.01 -0.04 -0.04 0.89 0.33 1i85A1 PRO 14 HA 0.38 -0.03 0.56 -0.51 4.44 4.84 1i85A1 PRO 14 HB2 0.18 -0.08 0.03 -0.04 2.28 2.37 1i85A1 PRO 14 HB3 0.14 0.02 0.05 -0.04 2.02 2.20 1i85A1 PRO 14 HG2 0.17 0.06 -0.06 -0.04 2.03 2.16 1i85A1 PRO 14 HG3 0.11 0.06 0.03 -0.04 2.03 2.19 1i85A1 PRO 14 HD2 0.14 0.07 0.25 -0.04 3.68 4.10 1i85A1 PRO 14 HD3 0.08 0.45 0.22 -0.04 3.65 4.37 1i85A1 CYS 15 H 0.41 0.14 0.05 -0.55 8.50 8.55 1i85A1 CYS 15 HA -0.13 0.21 0.72 -0.75 4.58 4.62 1i85A1 CYS 15 HB2 0.17 0.23 -0.04 -0.04 2.97 3.29 1i85A1 CYS 15 HB3 0.11 -0.08 -0.03 -0.04 2.97 2.93 1i85A1 GLN 16 H 0.17 0.01 -0.01 -0.55 8.47 8.09 1i85A1 GLN 16 HA 0.07 0.03 0.30 -0.75 4.36 4.00 1i85A1 GLN 16 HB2 0.15 0.16 -0.05 -0.04 2.15 2.37 1i85A1 GLN 16 HB3 0.08 -0.00 0.08 -0.04 2.02 2.14 1i85A1 GLN 16 HG2 0.09 -0.01 -0.11 -0.04 2.40 2.33 1i85A1 GLN 16 HG3 0.13 -0.08 -0.67 -0.04 2.39 1.73 1i85A1 GLN 16 HE21 0.04 0.04 -0.02 -0.04 6.97 6.99 1i85A1 GLN 16 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.65 1i85A1 PHE 17 H -0.11 -0.15 -1.18 -0.55 8.34 6.36 1i85A1 PHE 17 HA -0.92 0.05 0.25 -0.75 4.62 3.25 1i85A1 PHE 17 HB2 -1.11 0.06 -0.05 -0.04 3.15 2.01 1i85A1 PHE 17 HB3 -0.99 -0.04 -0.12 -0.04 3.06 1.88 1i85A1 PHE 17 HD2 -1.61 0.07 -0.05 -0.04 7.28 5.66 1i85A1 PHE 17 HE2 -0.46 0.07 -0.08 -0.04 7.38 6.88 1i85A1 PHE 17 HZ -0.23 -0.02 -0.07 -0.04 7.32 6.96 1i85A1 ALA 18 H -1.14 0.08 -0.04 -0.55 8.40 6.76 1i85A1 ALA 18 HA -0.54 0.14 0.57 -0.75 4.34 3.76 1i85A1 ALA 18 HB3 -0.22 0.05 0.02 -0.04 1.41 1.21 1i85A1 ASN 19 H -1.62 0.11 -0.08 -0.55 8.53 6.40 1i85A1 ASN 19 HA -0.88 -0.08 0.29 -0.75 4.76 3.33 1i85A1 ASN 19 HB2 -0.33 0.04 0.07 -0.04 2.88 2.63 1i85A1 ASN 19 HB3 -0.12 0.06 -0.01 -0.04 2.79 2.69 1i85A1 ASN 19 HD21 0.33 0.08 0.12 -0.04 7.03 7.52 1i85A1 ASN 19 HD22 0.59 0.07 0.02 -0.04 7.74 8.38 1i85A1 SER 20 H -0.15 -0.04 0.14 -0.55 8.46 7.86 1i85A1 SER 20 HA -0.09 0.26 0.95 -0.75 4.49 4.85 1i85A1 SER 20 HB2 -0.03 -0.11 0.17 -0.04 3.95 3.94 1i85A1 SER 20 HB3 -0.04 0.01 0.07 -0.04 3.93 3.94 1i85A1 GLN 21 H 0.01 0.07 0.09 -0.55 8.47 8.09 1i85A1 GLN 21 HA 0.02 0.18 0.55 -0.75 4.36 4.36 1i85A1 GLN 21 HB2 0.08 -0.04 0.11 -0.04 2.15 2.26 1i85A1 GLN 21 HB3 0.06 0.06 0.17 -0.04 2.02 2.27 1i85A1 GLN 21 HG2 0.03 -0.06 0.02 -0.04 2.40 2.34 1i85A1 GLN 21 HG3 0.04 0.03 0.04 -0.04 2.39 2.46 1i85A1 GLN 21 HE21 0.01 0.02 -0.03 -0.04 6.97 6.92 1i85A1 GLN 21 HE22 0.01 -0.04 -0.11 -0.04 7.69 7.50 1i85A1 ASN 22 H 0.00 0.35 -1.09 -0.55 8.53 7.25 1i85A1 ASN 22 HA 0.06 -0.07 0.18 -0.75 4.76 4.17 1i85A1 ASN 22 HB2 0.03 0.01 -0.05 -0.04 2.88 2.83 1i85A1 ASN 22 HB3 0.05 -0.02 -0.05 -0.04 2.79 2.73 1i85A1 ASN 22 HD21 0.00 0.02 0.02 -0.04 7.03 7.02 1i85A1 ASN 22 HD22 0.01 -0.03 0.00 -0.04 7.74 7.68 1i85A1 GLN 23 H 0.16 0.07 0.00 -0.55 8.47 8.16 1i85A1 GLN 23 HA 0.07 0.21 0.95 -0.75 4.36 4.84 1i85A1 GLN 23 HB2 0.13 -0.08 -0.10 -0.04 2.15 2.06 1i85A1 GLN 23 HB3 0.01 0.03 -0.02 -0.04 2.02 2.00 1i85A1 GLN 23 HG2 0.08 0.24 -0.16 -0.04 2.40 2.52 1i85A1 GLN 23 HG3 0.11 -0.16 -0.39 -0.04 2.39 1.90 1i85A1 GLN 23 HE21 0.32 0.01 -0.04 -0.04 6.97 7.23 1i85A1 GLN 23 HE22 0.16 -0.14 -0.08 -0.04 7.69 7.59 1i85A1 SER 24 H 0.05 0.16 0.15 -0.55 8.46 8.27 1i85A1 SER 24 HA 0.09 0.20 0.73 -0.75 4.49 4.76 1i85A1 SER 24 HB2 0.01 0.04 0.07 -0.04 3.95 4.03 1i85A1 SER 24 HB3 0.03 0.10 0.06 -0.04 3.93 4.08 1i85A1 LEU 25 H 0.03 0.21 0.11 -0.55 8.37 8.18 1i85A1 LEU 25 HA 0.08 0.08 0.20 -0.75 4.35 3.95 1i85A1 LEU 25 HB2 -0.01 0.01 0.06 -0.04 1.64 1.65 1i85A1 LEU 25 HB3 -0.02 0.03 0.07 -0.04 1.64 1.69 1i85A1 LEU 25 HG -0.12 0.00 0.08 -0.04 1.64 1.56 1i85A1 LEU 25 HD13 0.07 0.00 0.02 -0.04 0.93 0.98 1i85A1 LEU 25 HD23 0.14 0.01 -0.05 -0.04 0.89 0.95 1i85A1 SER 26 H -0.01 -0.13 -1.29 -0.55 8.46 6.49 1i85A1 SER 26 HA -0.08 0.24 -0.05 -0.75 4.49 3.85 1i85A1 SER 26 HB2 -0.03 -0.02 -0.02 -0.04 3.95 3.84 1i85A1 SER 26 HB3 -0.03 -0.09 0.01 -0.04 3.93 3.78 1i85A1 GLU 27 H -0.06 0.30 0.06 -0.55 8.60 8.36 1i85A1 GLU 27 HA -0.11 0.20 0.76 -0.75 4.29 4.39 1i85A1 GLU 27 HB2 -0.13 0.05 0.17 -0.04 2.09 2.14 1i85A1 GLU 27 HB3 -0.05 -0.04 0.09 -0.04 1.99 1.96 1i85A1 GLU 27 HG2 -0.05 -0.10 0.14 -0.04 2.34 2.28 1i85A1 GLU 27 HG3 -0.23 0.02 -0.02 -0.04 2.34 2.07 1i85A1 LEU 28 H -0.11 0.30 -0.89 -0.55 8.37 7.13 1i85A1 LEU 28 HA -0.13 0.08 0.67 -0.75 4.35 4.23 1i85A1 LEU 28 HB2 0.01 -0.08 -0.22 -0.04 1.64 1.31 1i85A1 LEU 28 HB3 -0.06 0.04 -0.05 -0.04 1.64 1.53 1i85A1 LEU 28 HG -0.04 -0.04 -0.52 -0.04 1.64 1.00 1i85A1 LEU 28 HD13 0.06 -0.02 -0.19 -0.04 0.93 0.74 1i85A1 LEU 28 HD23 -0.22 0.17 0.13 -0.04 0.89 0.93 1i85A1 VAL 29 H -0.02 0.39 0.17 -0.55 8.24 8.23 1i85A1 VAL 29 HA 0.03 0.29 1.08 -0.75 4.13 4.78 1i85A1 VAL 29 HB 0.18 -0.12 0.09 -0.04 2.12 2.23 1i85A1 VAL 29 HG13 0.33 0.00 -0.17 -0.04 0.97 1.09 1i85A1 VAL 29 HG23 0.19 -0.04 -0.08 -0.04 0.95 0.99 1i85A1 VAL 30 H -0.01 0.68 0.36 -0.55 8.24 8.71 1i85A1 VAL 30 HA -0.43 0.33 1.16 -0.75 4.13 4.43 1i85A1 VAL 30 HB -0.22 -0.08 0.07 -0.04 2.12 1.84 1i85A1 VAL 30 HG13 -0.31 0.04 0.07 -0.04 0.97 0.72 1i85A1 VAL 30 HG23 -0.05 0.02 -0.16 -0.04 0.95 0.72 1i85A1 PHE 31 H -0.83 0.59 0.42 -0.55 8.34 7.97 1i85A1 PHE 31 HA 0.11 0.31 0.83 -0.75 4.62 5.12 1i85A1 PHE 31 HB2 0.01 0.05 0.10 -0.04 3.15 3.27 1i85A1 PHE 31 HB3 -0.03 -0.04 0.05 -0.04 3.06 2.99 1i85A1 PHE 31 HD2 -0.10 0.01 -0.41 -0.04 7.28 6.75 1i85A1 PHE 31 HE2 -0.30 -0.01 -0.16 -0.04 7.38 6.87 1i85A1 PHE 31 HZ -0.43 -0.01 -0.12 -0.04 7.32 6.72 1i85A1 TRP 32 H 0.48 0.30 0.35 -0.55 7.97 8.56 1i85A1 TRP 32 HA 0.02 0.29 1.12 -0.75 4.62 5.30 1i85A1 TRP 32 HB2 -0.00 -0.20 0.09 -0.04 3.23 3.08 1i85A1 TRP 32 HB3 0.04 0.07 0.05 -0.04 3.23 3.35 1i85A1 TRP 32 HD1 -0.02 0.12 -0.11 -0.04 7.22 7.16 1i85A1 TRP 32 HE1 -0.04 -0.01 -0.19 -0.04 10.20 9.92 1i85A1 TRP 32 HE3 0.04 -0.02 -0.20 -0.04 7.59 7.37 1i85A1 TRP 32 HZ2 0.28 0.45 -0.05 -0.04 7.44 8.08 1i85A1 TRP 32 HZ3 0.05 0.16 -0.62 -0.04 7.13 6.68 1i85A1 TRP 32 HH2 0.13 -0.33 -0.49 -0.04 7.19 6.46 1i85A1 GLN 33 H 0.25 0.57 0.39 -0.55 8.47 9.13 1i85A1 GLN 33 HA 0.09 0.13 0.80 -0.75 4.36 4.63 1i85A1 GLN 33 HB2 0.07 -0.09 0.12 -0.04 2.15 2.22 1i85A1 GLN 33 HB3 0.14 0.06 -0.08 -0.04 2.02 2.09 1i85A1 GLN 33 HG2 0.16 0.00 -0.06 -0.04 2.40 2.46 1i85A1 GLN 33 HG3 0.09 -0.00 -0.02 -0.04 2.39 2.41 1i85A1 GLN 33 HE21 0.06 0.00 -0.06 -0.04 6.97 6.94 1i85A1 GLN 33 HE22 0.05 0.03 -0.05 -0.04 7.69 7.68 1i85A1 ASP 34 H 0.00 0.12 0.21 -0.55 8.40 8.19 1i85A1 ASP 34 HA -0.32 0.37 1.04 -0.75 4.63 4.97 1i85A1 ASP 34 HB2 -0.39 -0.07 0.23 -0.04 2.71 2.44 1i85A1 ASP 34 HB3 -0.40 0.08 0.02 -0.04 2.70 2.36 1i85A1 GLN 35 H -0.24 0.20 0.27 -0.55 8.47 8.15 1i85A1 GLN 35 HA -0.06 0.11 0.45 -0.75 4.36 4.11 1i85A1 GLN 35 HB2 -0.07 -0.00 0.11 -0.04 2.15 2.15 1i85A1 GLN 35 HB3 -0.04 0.04 0.14 -0.04 2.02 2.11 1i85A1 GLN 35 HG2 -0.10 0.13 0.28 -0.04 2.40 2.67 1i85A1 GLN 35 HG3 -0.14 0.01 0.26 -0.04 2.39 2.47 1i85A1 GLN 35 HE21 -0.01 0.06 0.09 -0.04 6.97 7.07 1i85A1 GLN 35 HE22 -0.04 0.07 0.21 -0.04 7.69 7.89 1i85A1 GLU 36 H -0.04 -0.06 -0.39 -0.55 8.60 7.57 1i85A1 GLU 36 HA 0.00 0.29 0.85 -0.75 4.29 4.68 1i85A1 GLU 36 HB2 0.02 -0.08 0.03 -0.04 2.09 2.01 1i85A1 GLU 36 HB3 0.03 0.04 0.12 -0.04 1.99 2.14 1i85A1 GLU 36 HG2 0.01 0.06 -0.01 -0.04 2.34 2.35 1i85A1 GLU 36 HG3 -0.01 -0.02 -0.24 -0.04 2.34 2.03 1i85A1 ASN 37 H 0.01 0.52 -0.28 -0.55 8.53 8.23 1i85A1 ASN 37 HA 0.04 0.06 0.29 -0.75 4.76 4.39 1i85A1 ASN 37 HB2 0.03 0.19 -0.02 -0.04 2.88 3.03 1i85A1 ASN 37 HB3 0.03 -0.03 0.15 -0.04 2.79 2.89 1i85A1 ASN 37 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 1i85A1 ASN 37 HD22 0.02 0.03 -0.19 -0.04 7.74 7.55 1i85A1 LEU 38 H 0.06 -0.16 -0.23 -0.55 8.37 7.49 1i85A1 LEU 38 HA 0.15 0.20 0.67 -0.75 4.35 4.63 1i85A1 LEU 38 HB2 0.23 -0.12 -0.03 -0.04 1.64 1.68 1i85A1 LEU 38 HB3 0.31 -0.01 0.05 -0.04 1.64 1.94 1i85A1 LEU 38 HG 0.09 -0.07 -0.20 -0.04 1.64 1.42 1i85A1 LEU 38 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.80 1i85A1 LEU 38 HD23 0.25 0.04 -0.05 -0.04 0.89 1.09 1i85A1 VAL 39 H 0.20 0.11 0.18 -0.55 8.24 8.19 1i85A1 VAL 39 HA 0.07 0.38 1.22 -0.75 4.13 5.04 1i85A1 VAL 39 HB 0.09 0.08 0.28 -0.04 2.12 2.53 1i85A1 VAL 39 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.86 1i85A1 VAL 39 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 1i85A1 LEU 40 H 0.00 0.44 0.14 -0.55 8.37 8.41 1i85A1 LEU 40 HA -0.10 0.08 0.64 -0.75 4.35 4.22 1i85A1 LEU 40 HB2 -0.09 -0.25 0.21 -0.04 1.64 1.47 1i85A1 LEU 40 HB3 -0.18 0.07 0.01 -0.04 1.64 1.50 1i85A1 LEU 40 HG -0.00 -0.02 -0.17 -0.04 1.64 1.41 1i85A1 LEU 40 HD13 -0.24 0.03 -0.09 -0.04 0.93 0.59 1i85A1 LEU 40 HD23 -1.31 -0.03 -0.25 -0.04 0.89 -0.73 1i85A1 ASN 41 H 0.08 0.12 0.17 -0.55 8.53 8.35 1i85A1 ASN 41 HA 0.04 0.22 0.89 -0.75 4.76 5.15 1i85A1 ASN 41 HB2 -0.00 0.00 -0.16 -0.04 2.88 2.68 1i85A1 ASN 41 HB3 -0.03 -0.01 -0.04 -0.04 2.79 2.68 1i85A1 ASN 41 HD21 0.03 0.01 -0.04 -0.04 7.03 6.98 1i85A1 ASN 41 HD22 0.08 0.01 -0.15 -0.04 7.74 7.64 1i85A1 GLU 42 H -0.11 0.23 0.19 -0.55 8.60 8.37 1i85A1 GLU 42 HA 0.14 0.27 1.18 -0.75 4.29 5.13 1i85A1 GLU 42 HB2 0.04 -0.00 -0.07 -0.04 2.09 2.01 1i85A1 GLU 42 HB3 -0.07 0.23 0.18 -0.04 1.99 2.29 1i85A1 GLU 42 HG2 0.07 -0.08 -0.18 -0.04 2.34 2.11 1i85A1 GLU 42 HG3 0.16 0.06 -0.02 -0.04 2.34 2.51 1i85A1 VAL 43 H 0.02 1.18 0.39 -0.55 8.24 9.28 1i85A1 VAL 43 HA -0.08 0.26 1.02 -0.75 4.13 4.58 1i85A1 VAL 43 HB -0.26 -0.06 0.19 -0.04 2.12 1.94 1i85A1 VAL 43 HG13 -0.15 0.03 -0.10 -0.04 0.97 0.71 1i85A1 VAL 43 HG23 -0.55 -0.02 -0.21 -0.04 0.95 0.13 1i85A1 TYR 44 H 0.09 0.22 0.11 -0.55 8.29 8.16 1i85A1 TYR 44 HA -0.00 0.06 0.93 -0.75 4.56 4.79 1i85A1 TYR 44 HB2 -0.02 -0.06 0.02 -0.04 3.06 2.97 1i85A1 TYR 44 HB3 -0.02 -0.02 -0.01 -0.04 2.98 2.89 1i85A1 TYR 44 HD2 0.02 -0.03 -0.04 -0.04 7.15 7.05 1i85A1 TYR 44 HE2 0.03 -0.00 -0.04 -0.04 6.85 6.80 1i85A1 LEU 45 H -0.54 0.13 0.27 -0.55 8.37 7.68 1i85A1 LEU 45 HA -0.26 0.24 0.52 -0.75 4.35 4.09 1i85A1 LEU 45 HB2 -0.44 -0.08 -0.00 -0.04 1.64 1.07 1i85A1 LEU 45 HB3 -0.26 0.08 0.34 -0.04 1.64 1.76 1i85A1 LEU 45 HG -2.28 -0.15 0.02 -0.04 1.64 -0.81 1i85A1 LEU 45 HD13 -0.19 -0.01 0.02 -0.04 0.93 0.71 1i85A1 LEU 45 HD23 -0.29 0.05 0.07 -0.04 0.89 0.68 1i85A1 GLY 46 H -0.09 0.07 -0.78 -0.55 8.43 7.08 1i85A1 GLY 46 HA2 -0.03 -0.16 0.09 -0.51 4.01 3.40 1i85A1 GLY 46 HA3 -0.04 0.11 0.86 -0.51 4.01 4.43 1i85A1 LYS 47 H -0.01 0.32 -0.05 -0.55 8.42 8.13 1i85A1 LYS 47 HA 0.02 0.12 0.67 -0.75 4.32 4.38 1i85A1 LYS 47 HB2 0.06 0.03 0.03 -0.04 1.87 1.95 1i85A1 LYS 47 HB3 0.06 -0.08 0.14 -0.04 1.79 1.87 1i85A1 LYS 47 HG2 0.04 0.00 0.01 -0.04 1.46 1.47 1i85A1 LYS 47 HG3 0.02 0.02 -0.04 -0.04 1.46 1.43 1i85A1 LYS 47 HD2 0.06 -0.01 0.03 -0.04 1.69 1.72 1i85A1 LYS 47 HD3 0.04 -0.00 0.00 -0.04 1.68 1.68 1i85A1 LYS 47 HE2 0.04 0.03 -0.02 -0.04 2.99 3.01 1i85A1 LYS 47 HE3 0.08 -0.01 -0.03 -0.04 2.99 2.98 1i85A1 GLU 48 H 0.03 0.18 0.19 -0.55 8.60 8.45 1i85A1 GLU 48 HA -0.12 0.26 1.12 -0.75 4.29 4.80 1i85A1 GLU 48 HB2 -0.01 -0.04 0.17 -0.04 2.09 2.17 1i85A1 GLU 48 HB3 -0.42 -0.04 0.03 -0.04 1.99 1.52 1i85A1 GLU 48 HG2 -0.25 0.12 0.13 -0.04 2.34 2.29 1i85A1 GLU 48 HG3 -0.08 0.03 0.04 -0.04 2.34 2.29 1i85A1 LYS 49 H -0.14 0.25 0.09 -0.55 8.42 8.06 1i85A1 LYS 49 HA 0.00 0.17 0.92 -0.75 4.32 4.66 1i85A1 LYS 49 HB2 -0.05 0.00 0.08 -0.04 1.87 1.87 1i85A1 LYS 49 HB3 -0.05 -0.08 -0.01 -0.04 1.79 1.61 1i85A1 LYS 49 HG2 0.03 0.05 -0.03 -0.04 1.46 1.47 1i85A1 LYS 49 HG3 0.10 -0.01 -0.24 -0.04 1.46 1.27 1i85A1 LYS 49 HD2 -0.02 0.06 -0.07 -0.04 1.69 1.61 1i85A1 LYS 49 HD3 -0.24 -0.03 -0.04 -0.04 1.68 1.32 1i85A1 LYS 49 HE2 -0.12 0.02 -0.02 -0.04 2.99 2.82 1i85A1 LYS 49 HE3 -0.46 0.04 -0.04 -0.04 2.99 2.50 1i85A1 PHE 50 H 0.28 0.21 0.14 -0.55 8.34 8.42 1i85A1 PHE 50 HA 0.04 0.22 0.83 -0.75 4.62 4.96 1i85A1 PHE 50 HB2 0.02 0.03 0.04 -0.04 3.15 3.20 1i85A1 PHE 50 HB3 0.03 0.05 0.14 -0.04 3.06 3.24 1i85A1 PHE 50 HD2 0.04 0.02 0.02 -0.04 7.28 7.31 1i85A1 PHE 50 HE2 0.04 0.02 -0.00 -0.04 7.38 7.40 1i85A1 PHE 50 HZ 0.04 0.01 -0.00 -0.04 7.32 7.32 1i85A1 ASP 51 H 0.07 0.02 -0.12 -0.55 8.40 7.82 1i85A1 ASP 51 HA 0.05 0.08 0.35 -0.75 4.63 4.36 1i85A1 ASP 51 HB2 -0.03 -0.03 -0.01 -0.04 2.71 2.60 1i85A1 ASP 51 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.70 1i85A1 SER 52 H 0.00 0.05 -0.50 -0.55 8.46 7.47 1i85A1 SER 52 HA 0.01 0.26 0.90 -0.75 4.49 4.90 1i85A1 SER 52 HB2 -0.06 -0.03 0.03 -0.04 3.95 3.84 1i85A1 SER 52 HB3 -0.04 0.02 0.11 -0.04 3.93 3.98 1i85A1 VAL 53 H 0.09 0.47 -0.19 -0.55 8.24 8.06 1i85A1 VAL 53 HA 0.13 0.17 1.00 -0.75 4.13 4.68 1i85A1 VAL 53 HB 0.22 0.06 0.15 -0.04 2.12 2.51 1i85A1 VAL 53 HG13 0.25 -0.01 -0.12 -0.04 0.97 1.05 1i85A1 VAL 53 HG23 0.13 -0.01 -0.11 -0.04 0.95 0.92 1i85A1 HIS 54 H 0.31 0.44 0.32 -0.55 8.41 8.93 1i85A1 HIS 54 HA 0.10 0.11 0.56 -0.75 4.63 4.64 1i85A1 HIS 54 HB2 0.18 -0.06 0.20 -0.04 3.26 3.56 1i85A1 HIS 54 HB3 0.37 0.00 0.12 -0.04 3.20 3.64 1i85A1 HIS 54 HD2 0.08 0.06 0.05 -0.04 6.97 7.11 1i85A1 HIS 54 HE1 -0.01 0.08 0.04 -0.04 7.75 7.82 1i85A1 SER 55 H -0.15 0.15 0.21 -0.55 8.46 8.12 1i85A1 SER 55 HA 0.11 0.12 0.36 -0.75 4.49 4.33 1i85A1 SER 55 HB2 0.05 0.06 0.07 -0.04 3.95 4.09 1i85A1 SER 55 HB3 -0.01 0.03 0.17 -0.04 3.93 4.07 1i85A1 LYS 56 H 0.44 0.00 -0.20 -0.55 8.42 8.10 1i85A1 LYS 56 HA -0.05 0.15 0.40 -0.75 4.32 4.06 1i85A1 LYS 56 HB2 -0.38 0.04 -0.00 -0.04 1.87 1.48 1i85A1 LYS 56 HB3 -0.22 -0.02 0.04 -0.04 1.79 1.56 1i85A1 LYS 56 HG2 -0.95 -0.12 -0.02 -0.04 1.46 0.33 1i85A1 LYS 56 HG3 -1.34 0.05 -0.17 -0.04 1.46 -0.05 1i85A1 LYS 56 HD2 -0.53 -0.04 -0.06 -0.04 1.69 1.02 1i85A1 LYS 56 HD3 -0.51 0.02 -0.10 -0.04 1.68 1.05 1i85A1 LYS 56 HE2 -0.23 0.03 -0.02 -0.04 2.99 2.72 1i85A1 LYS 56 HE3 -0.44 -0.02 -0.01 -0.04 2.99 2.47 1i85A1 TYR 57 H 0.11 0.18 -0.34 -0.55 8.29 7.68 1i85A1 TYR 57 HA 0.07 0.17 0.65 -0.75 4.56 4.69 1i85A1 TYR 57 HB2 0.13 0.21 0.16 -0.04 3.06 3.53 1i85A1 TYR 57 HB3 0.09 -0.10 0.01 -0.04 2.98 2.94 1i85A1 TYR 57 HD2 0.09 0.09 -0.09 -0.04 7.15 7.20 1i85A1 TYR 57 HE2 0.11 -0.03 -0.14 -0.04 6.85 6.75 1i85A1 MET 58 H 0.20 0.27 -0.09 -0.55 8.47 8.31 1i85A1 MET 58 HA 0.19 -0.09 0.34 -0.75 4.52 4.20 1i85A1 MET 58 HB2 0.14 0.07 0.01 -0.04 2.15 2.33 1i85A1 MET 58 HB3 0.08 0.12 0.08 -0.04 2.03 2.27 1i85A1 MET 58 HG2 0.01 -0.02 -0.03 -0.04 2.63 2.55 1i85A1 MET 58 HG3 0.01 0.01 -0.16 -0.04 2.56 2.37 1i85A1 MET 58 HE3 -0.04 0.00 0.08 -0.04 2.10 2.10 1i85A1 GLY 59 H 0.10 0.03 0.18 -0.55 8.43 8.20 1i85A1 GLY 59 HA2 0.01 -0.05 0.36 -0.51 4.01 3.82 1i85A1 GLY 59 HA3 0.01 0.09 0.43 -0.51 4.01 4.03 1i85A1 ARG 60 H 0.10 0.13 -0.05 -0.55 8.46 8.09 1i85A1 ARG 60 HA 0.00 0.02 0.43 -0.75 4.34 4.04 1i85A1 ARG 60 HB2 0.11 -0.07 0.12 -0.04 1.90 2.02 1i85A1 ARG 60 HB3 0.05 0.16 -0.20 -0.04 1.80 1.76 1i85A1 ARG 60 HG2 0.10 0.26 -0.29 -0.04 1.67 1.70 1i85A1 ARG 60 HG3 0.12 -0.18 0.10 -0.04 1.67 1.67 1i85A1 ARG 60 HD2 0.04 -0.07 -0.06 -0.04 3.22 3.08 1i85A1 ARG 60 HD3 0.02 0.25 -0.01 -0.04 3.22 3.44 1i85A1 THR 61 H 0.10 0.31 0.22 -0.55 8.28 8.36 1i85A1 THR 61 HA 0.13 0.43 0.83 -0.75 4.39 5.03 1i85A1 THR 61 HB -0.03 -0.05 -0.00 -0.04 4.32 4.19 1i85A1 THR 61 HG23 0.11 0.02 -0.25 -0.04 1.22 1.06 1i85A1 SER 62 H 0.01 0.32 0.07 -0.55 8.46 8.32 1i85A1 SER 62 HA 0.10 0.03 0.54 -0.75 4.49 4.40 1i85A1 SER 62 HB2 0.06 0.04 -0.05 -0.04 3.95 3.96 1i85A1 SER 62 HB3 0.08 0.15 -0.11 -0.04 3.93 4.01 1i85A1 PHE 63 H 0.20 0.13 0.07 -0.55 8.34 8.19 1i85A1 PHE 63 HA -0.04 0.18 0.48 -0.75 4.62 4.48 1i85A1 PHE 63 HB2 0.03 0.00 0.00 -0.04 3.15 3.15 1i85A1 PHE 63 HB3 0.01 -0.01 0.05 -0.04 3.06 3.06 1i85A1 PHE 63 HD2 0.08 0.11 -0.09 -0.04 7.28 7.34 1i85A1 PHE 63 HE2 0.11 0.19 -0.05 -0.04 7.38 7.59 1i85A1 PHE 63 HZ -0.20 0.01 -0.06 -0.04 7.32 7.03 1i85A1 ASP 64 H -0.64 0.48 -0.04 -0.55 8.40 7.65 1i85A1 ASP 64 HA -0.38 0.21 0.85 -0.75 4.63 4.56 1i85A1 ASP 64 HB2 -0.18 0.12 -0.08 -0.04 2.71 2.53 1i85A1 ASP 64 HB3 -0.25 -0.12 0.14 -0.04 2.70 2.43 1i85A1 SER 65 H -0.72 0.30 -0.07 -0.55 8.46 7.42 1i85A1 SER 65 HA -0.97 0.07 0.27 -0.75 4.49 3.10 1i85A1 SER 65 HB2 -0.29 0.02 0.10 -0.04 3.95 3.75 1i85A1 SER 65 HB3 -0.08 0.05 0.07 -0.04 3.93 3.93 1i85A1 ASP 66 H -0.38 -0.07 -0.98 -0.55 8.40 6.41 1i85A1 ASP 66 HA -0.22 0.14 0.51 -0.75 4.63 4.31 1i85A1 ASP 66 HB2 -0.15 -0.08 0.06 -0.04 2.71 2.50 1i85A1 ASP 66 HB3 -0.09 0.06 -0.02 -0.04 2.70 2.60 1i85A1 SER 67 H -0.16 0.16 0.09 -0.55 8.46 8.00 1i85A1 SER 67 HA 0.17 0.29 0.82 -0.75 4.49 5.02 1i85A1 SER 67 HB2 0.02 -0.07 0.08 -0.04 3.95 3.94 1i85A1 SER 67 HB3 0.10 0.03 0.18 -0.04 3.93 4.20 1i85A1 TRP 68 H -0.31 0.26 -0.34 -0.55 7.97 7.04 1i85A1 TRP 68 HA 0.28 -0.00 0.17 -0.75 4.62 4.31 1i85A1 TRP 68 HB2 0.19 0.09 -0.06 -0.04 3.23 3.41 1i85A1 TRP 68 HB3 0.29 -0.04 0.05 -0.04 3.23 3.49 1i85A1 TRP 68 HD1 0.05 0.02 -0.43 -0.04 7.22 6.82 1i85A1 TRP 68 HE1 0.01 0.04 -0.07 -0.04 10.20 10.14 1i85A1 TRP 68 HE3 0.21 -0.01 -0.05 -0.04 7.59 7.71 1i85A1 TRP 68 HZ2 0.09 0.01 -0.01 -0.04 7.44 7.49 1i85A1 TRP 68 HZ3 0.06 -0.01 -0.09 -0.04 7.13 7.04 1i85A1 TRP 68 HH2 0.17 0.07 -0.06 -0.04 7.19 7.33 1i85A1 THR 69 H 0.20 -0.03 -1.14 -0.55 8.28 6.76 1i85A1 THR 69 HA 0.52 0.07 0.39 -0.75 4.39 4.61 1i85A1 THR 69 HB 0.04 -0.05 -0.18 -0.04 4.32 4.09 1i85A1 THR 69 HG23 0.15 0.03 0.02 -0.04 1.22 1.38 1i85A1 LEU 70 H -0.23 0.25 -0.07 -0.55 8.37 7.77 1i85A1 LEU 70 HA -0.16 0.09 0.54 -0.75 4.35 4.07 1i85A1 LEU 70 HB2 -1.18 0.11 -0.26 -0.04 1.64 0.27 1i85A1 LEU 70 HB3 -1.55 0.03 0.09 -0.04 1.64 0.16 1i85A1 LEU 70 HG -0.39 0.06 -0.32 -0.04 1.64 0.94 1i85A1 LEU 70 HD13 -0.07 0.00 -0.25 -0.04 0.93 0.56 1i85A1 LEU 70 HD23 -1.00 -0.01 -0.09 -0.04 0.89 -0.25 1i85A1 ARG 71 H -0.12 0.33 0.08 -0.55 8.46 8.20 1i85A1 ARG 71 HA -0.21 0.21 0.58 -0.75 4.34 4.17 1i85A1 ARG 71 HB2 -0.07 0.05 0.09 -0.04 1.90 1.93 1i85A1 ARG 71 HB3 -0.42 0.01 -0.20 -0.04 1.80 1.15 1i85A1 ARG 71 HG2 -0.17 0.00 -0.20 -0.04 1.67 1.26 1i85A1 ARG 71 HG3 -0.10 -0.04 -0.09 -0.04 1.67 1.39 1i85A1 ARG 71 HD2 -0.03 0.01 -0.10 -0.04 3.22 3.06 1i85A1 ARG 71 HD3 -0.20 -0.00 -0.14 -0.04 3.22 2.83 1i85A1 LEU 72 H -0.23 0.72 0.43 -0.55 8.37 8.75 1i85A1 LEU 72 HA -0.04 0.24 1.01 -0.75 4.35 4.81 1i85A1 LEU 72 HB2 -0.18 -0.02 0.06 -0.04 1.64 1.45 1i85A1 LEU 72 HB3 -0.16 -0.09 0.22 -0.04 1.64 1.57 1i85A1 LEU 72 HG 0.00 0.04 -0.24 -0.04 1.64 1.40 1i85A1 LEU 72 HD13 0.14 0.09 0.09 -0.04 0.93 1.20 1i85A1 LEU 72 HD23 -0.03 -0.04 -0.06 -0.04 0.89 0.72 1i85A1 HIS 73 H 0.18 0.67 0.08 -0.55 8.41 8.80 1i85A1 HIS 73 HA -0.03 0.06 0.77 -0.75 4.63 4.68 1i85A1 HIS 73 HB2 -0.01 0.04 -0.01 -0.04 3.26 3.25 1i85A1 HIS 73 HB3 -0.02 -0.01 -0.01 -0.04 3.20 3.12 1i85A1 HIS 73 HD2 -0.02 0.07 -0.61 -0.04 6.97 6.36 1i85A1 HIS 73 HE1 -0.03 -0.01 -0.14 -0.04 7.75 7.53 1i85A1 ASN 74 H 0.05 0.10 0.02 -0.55 8.53 8.16 1i85A1 ASN 74 HA -0.05 0.05 0.26 -0.75 4.76 4.26 1i85A1 ASN 74 HB2 0.02 0.14 -0.02 -0.04 2.88 2.98 1i85A1 ASN 74 HB3 -0.03 -0.03 0.15 -0.04 2.79 2.84 1i85A1 ASN 74 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.95 1i85A1 ASN 74 HD22 0.01 0.06 -0.04 -0.04 7.74 7.73 1i85A1 LEU 75 H -0.03 0.51 -0.04 -0.55 8.37 8.27 1i85A1 LEU 75 HA 0.04 0.07 0.30 -0.75 4.35 4.00 1i85A1 LEU 75 HB2 0.02 -0.03 0.03 -0.04 1.64 1.62 1i85A1 LEU 75 HB3 0.07 0.01 -0.12 -0.04 1.64 1.55 1i85A1 LEU 75 HG -0.03 0.15 -0.19 -0.04 1.64 1.54 1i85A1 LEU 75 HD13 -0.01 -0.03 -0.43 -0.04 0.93 0.42 1i85A1 LEU 75 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 1i85A1 GLN 76 H 0.09 0.08 0.20 -0.55 8.47 8.30 1i85A1 GLN 76 HA 0.30 0.26 0.93 -0.75 4.36 5.09 1i85A1 GLN 76 HB2 0.06 -0.00 0.13 -0.04 2.15 2.30 1i85A1 GLN 76 HB3 0.08 -0.12 0.16 -0.04 2.02 2.09 1i85A1 GLN 76 HG2 0.06 0.27 -0.07 -0.04 2.40 2.63 1i85A1 GLN 76 HG3 0.05 0.01 0.03 -0.04 2.39 2.44 1i85A1 GLN 76 HE21 0.18 -0.06 0.00 -0.04 6.97 7.05 1i85A1 GLN 76 HE22 0.06 0.24 -0.16 -0.04 7.69 7.79 1i85A1 ILE 77 H 0.08 0.24 0.15 -0.55 8.25 8.17 1i85A1 ILE 77 HA 0.03 0.16 0.55 -0.75 4.18 4.17 1i85A1 ILE 77 HB -0.05 0.05 0.15 -0.04 1.89 2.00 1i85A1 ILE 77 HG12 -0.14 0.05 0.05 -0.04 1.49 1.42 1i85A1 ILE 77 HG13 -0.09 -0.03 0.14 -0.04 1.21 1.19 1i85A1 ILE 77 HG23 -0.18 0.02 0.05 -0.04 0.93 0.77 1i85A1 ILE 77 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.80 1i85A1 LYS 78 H 0.05 -0.09 -0.56 -0.55 8.42 7.27 1i85A1 LYS 78 HA 0.02 0.28 0.87 -0.75 4.32 4.73 1i85A1 LYS 78 HB2 0.01 -0.03 -0.03 -0.04 1.87 1.78 1i85A1 LYS 78 HB3 0.00 0.04 0.01 -0.04 1.79 1.80 1i85A1 LYS 78 HG2 0.00 -0.10 -0.21 -0.04 1.46 1.11 1i85A1 LYS 78 HG3 -0.01 0.02 -0.04 -0.04 1.46 1.39 1i85A1 LYS 78 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 1i85A1 LYS 78 HD3 -0.00 0.13 0.02 -0.04 1.68 1.79 1i85A1 LYS 78 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 1i85A1 LYS 78 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1i85A1 ASP 79 H 0.08 0.06 -0.13 -0.55 8.40 7.87 1i85A1 ASP 79 HA 0.21 0.08 0.36 -0.75 4.63 4.53 1i85A1 ASP 79 HB2 0.11 0.08 0.05 -0.04 2.71 2.92 1i85A1 ASP 79 HB3 0.20 0.03 -0.01 -0.04 2.70 2.88 1i85A1 LYS 80 H 0.08 0.02 -0.47 -0.55 8.42 7.50 1i85A1 LYS 80 HA 0.09 0.11 0.31 -0.75 4.32 4.08 1i85A1 LYS 80 HB2 0.03 0.05 0.10 -0.04 1.87 2.01 1i85A1 LYS 80 HB3 0.03 -0.01 0.14 -0.04 1.79 1.91 1i85A1 LYS 80 HG2 0.02 -0.28 0.12 -0.04 1.46 1.29 1i85A1 LYS 80 HG3 0.05 -0.06 -0.05 -0.04 1.46 1.36 1i85A1 LYS 80 HD2 0.00 0.23 0.06 -0.04 1.69 1.95 1i85A1 LYS 80 HD3 -0.00 -0.04 0.07 -0.04 1.68 1.67 1i85A1 LYS 80 HE2 -0.03 -0.04 0.09 -0.04 2.99 2.98 1i85A1 LYS 80 HE3 -0.02 0.26 0.13 -0.04 2.99 3.32 1i85A1 GLY 81 H 0.23 0.22 0.54 -0.55 8.43 8.86 1i85A1 GLY 81 HA2 0.03 0.05 0.56 -0.51 4.01 4.14 1i85A1 GLY 81 HA3 -0.03 -0.01 0.35 -0.51 4.01 3.82 1i85A1 LEU 82 H -0.10 0.11 0.25 -0.55 8.37 8.09 1i85A1 LEU 82 HA 0.12 0.24 1.07 -0.75 4.35 5.03 1i85A1 LEU 82 HB2 0.01 -0.05 0.07 -0.04 1.64 1.63 1i85A1 LEU 82 HB3 -0.03 -0.04 0.13 -0.04 1.64 1.66 1i85A1 LEU 82 HG 0.05 0.02 -0.12 -0.04 1.64 1.54 1i85A1 LEU 82 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 1i85A1 LEU 82 HD23 0.03 0.02 -0.19 -0.04 0.89 0.71 1i85A1 TYR 83 H 0.29 0.92 0.48 -0.55 8.29 9.43 1i85A1 TYR 83 HA 0.08 0.21 1.15 -0.75 4.56 5.25 1i85A1 TYR 83 HB2 0.14 0.02 0.06 -0.04 3.06 3.24 1i85A1 TYR 83 HB3 0.17 -0.02 -0.01 -0.04 2.98 3.08 1i85A1 TYR 83 HD2 0.03 0.03 -0.23 -0.04 7.15 6.94 1i85A1 TYR 83 HE2 0.07 0.06 -0.08 -0.04 6.85 6.86 1i85A1 GLN 84 H 0.17 0.71 0.42 -0.55 8.47 9.23 1i85A1 GLN 84 HA 0.08 0.34 1.23 -0.75 4.36 5.25 1i85A1 GLN 84 HB2 -0.02 0.03 -0.11 -0.04 2.15 2.00 1i85A1 GLN 84 HB3 0.03 -0.04 -0.14 -0.04 2.02 1.83 1i85A1 GLN 84 HG2 0.05 0.09 0.04 -0.04 2.40 2.54 1i85A1 GLN 84 HG3 0.04 -0.08 0.03 -0.04 2.39 2.34 1i85A1 GLN 84 HE21 0.01 -0.01 -0.08 -0.04 6.97 6.85 1i85A1 GLN 84 HE22 0.01 0.05 -0.13 -0.04 7.69 7.59 1i85A1 CYS 85 H -0.11 0.77 0.42 -0.55 8.50 9.03 1i85A1 CYS 85 HA -0.69 0.11 1.02 -0.75 4.58 4.27 1i85A1 CYS 85 HB2 -1.16 0.07 0.04 -0.04 2.97 1.87 1i85A1 CYS 85 HB3 -0.45 -0.01 0.25 -0.04 2.97 2.72 1i85A1 ILE 86 H -0.79 0.55 0.45 -0.55 8.25 7.91 1i85A1 ILE 86 HA -0.38 0.32 1.16 -0.75 4.18 4.53 1i85A1 ILE 86 HB -1.41 -0.03 0.06 -0.04 1.89 0.47 1i85A1 ILE 86 HG12 -0.19 0.07 -0.19 -0.04 1.49 1.14 1i85A1 ILE 86 HG13 -0.21 0.02 -0.32 -0.04 1.21 0.66 1i85A1 ILE 86 HG23 -0.36 0.00 -0.02 -0.04 0.93 0.51 1i85A1 ILE 86 HD13 0.15 -0.01 -0.10 -0.04 0.88 0.89 1i85A1 ILE 87 H -0.33 0.52 0.34 -0.55 8.25 8.23 1i85A1 ILE 87 HA -0.45 0.31 1.00 -0.75 4.18 4.29 1i85A1 ILE 87 HB -0.47 -0.10 0.11 -0.04 1.89 1.38 1i85A1 ILE 87 HG12 -0.43 0.08 0.06 -0.04 1.49 1.15 1i85A1 ILE 87 HG13 -0.49 -0.06 -0.67 -0.04 1.21 -0.06 1i85A1 ILE 87 HG23 -0.43 0.02 -0.08 -0.04 0.93 0.40 1i85A1 ILE 87 HD13 -0.95 -0.02 -0.10 -0.04 0.88 -0.23 1i85A1 HIS 88 H -0.12 0.46 0.32 -0.55 8.41 8.52 1i85A1 HIS 88 HA -0.02 0.13 0.83 -0.75 4.63 4.82 1i85A1 HIS 88 HB2 0.08 -0.02 0.05 -0.04 3.26 3.33 1i85A1 HIS 88 HB3 0.07 -0.12 -0.03 -0.04 3.20 3.08 1i85A1 HIS 88 HD2 0.18 -0.01 -0.10 -0.04 6.97 6.99 1i85A1 HIS 88 HE1 0.13 0.04 -0.09 -0.04 7.75 7.78 1i85A1 HIS 89 H 0.17 0.27 0.24 -0.55 8.41 8.55 1i85A1 HIS 89 HA 0.02 0.23 0.94 -0.75 4.63 5.07 1i85A1 HIS 89 HB2 0.00 0.01 -0.04 -0.04 3.26 3.19 1i85A1 HIS 89 HB3 0.01 -0.02 0.21 -0.04 3.20 3.36 1i85A1 HIS 89 HD2 0.02 -0.04 -0.01 -0.04 6.97 6.89 1i85A1 HIS 89 HE1 0.01 -0.01 -0.12 -0.04 7.75 7.58 1i85A1 LYS 90 H 0.06 0.12 -0.18 -0.55 8.42 7.87 1i85A1 LYS 90 HA 0.13 -0.08 0.28 -0.75 4.32 3.90 1i85A1 LYS 90 HB2 0.09 -0.09 0.01 -0.04 1.87 1.84 1i85A1 LYS 90 HB3 0.01 0.05 0.07 -0.04 1.79 1.88 1i85A1 LYS 90 HG2 0.07 0.10 -0.26 -0.04 1.46 1.32 1i85A1 LYS 90 HG3 0.10 -0.04 -0.07 -0.04 1.46 1.41 1i85A1 LYS 90 HD2 0.21 -0.07 -0.03 -0.04 1.69 1.77 1i85A1 LYS 90 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.63 1i85A1 LYS 90 HE2 0.16 -0.02 -0.03 -0.04 2.99 3.06 1i85A1 LYS 90 HE3 0.07 0.03 -0.07 -0.04 2.99 2.98 1i85A1 LYS 91 H 0.10 0.28 0.13 -0.55 8.42 8.38 1i85A1 LYS 91 HA 0.13 0.16 0.65 -0.75 4.32 4.51 1i85A1 LYS 91 HB2 -0.03 0.11 0.13 -0.04 1.87 2.04 1i85A1 LYS 91 HB3 -0.04 -0.11 0.18 -0.04 1.79 1.78 1i85A1 LYS 91 HG2 -0.49 -0.01 0.01 -0.04 1.46 0.93 1i85A1 LYS 91 HG3 -0.27 0.23 0.11 -0.04 1.46 1.49 1i85A1 LYS 91 HD2 -0.13 0.02 0.04 -0.04 1.69 1.58 1i85A1 LYS 91 HD3 -0.16 -0.05 0.05 -0.04 1.68 1.48 1i85A1 LYS 91 HE2 -0.47 -0.01 0.02 -0.04 2.99 2.49 1i85A1 LYS 91 HE3 -0.34 0.02 0.03 -0.04 2.99 2.66 1i85A1 PRO 92 HA 0.03 0.12 0.48 -0.51 4.44 4.57 1i85A1 PRO 92 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 1i85A1 PRO 92 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 1i85A1 PRO 92 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 1i85A1 PRO 92 HG3 0.03 0.07 0.04 -0.04 2.03 2.14 1i85A1 PRO 92 HD2 0.01 0.06 0.24 -0.04 3.68 3.95 1i85A1 PRO 92 HD3 0.05 0.18 0.22 -0.04 3.65 4.06 1i85A1 THR 93 H -0.00 0.10 -0.09 -0.55 8.28 7.74 1i85A1 THR 93 HA -0.00 0.05 0.34 -0.75 4.39 4.02 1i85A1 THR 93 HB -0.02 0.00 0.07 -0.04 4.32 4.33 1i85A1 THR 93 HG23 -0.02 -0.01 0.07 -0.04 1.22 1.21 1i85A1 GLY 94 H 0.01 -0.01 -0.63 -0.55 8.43 7.25 1i85A1 GLY 94 HA2 0.02 0.03 0.22 -0.51 4.01 3.77 1i85A1 GLY 94 HA3 -0.00 0.17 0.63 -0.51 4.01 4.30 1i85A1 MET 95 H 0.02 0.11 0.10 -0.55 8.47 8.15 1i85A1 MET 95 HA 0.05 0.05 0.35 -0.75 4.52 4.22 1i85A1 MET 95 HB2 -0.01 0.03 0.08 -0.04 2.15 2.22 1i85A1 MET 95 HB3 -0.08 -0.03 -0.11 -0.04 2.03 1.77 1i85A1 MET 95 HG2 0.14 -0.08 -0.10 -0.04 2.63 2.55 1i85A1 MET 95 HG3 0.11 0.04 0.02 -0.04 2.56 2.69 1i85A1 MET 95 HE3 0.11 0.02 -0.02 -0.04 2.10 2.17 1i85A1 ILE 96 H 0.02 0.06 0.19 -0.55 8.25 7.97 1i85A1 ILE 96 HA -0.10 0.16 0.83 -0.75 4.18 4.31 1i85A1 ILE 96 HB -0.03 -0.01 0.11 -0.04 1.89 1.92 1i85A1 ILE 96 HG12 -0.05 0.02 -0.08 -0.04 1.49 1.33 1i85A1 ILE 96 HG13 -0.05 0.14 -0.58 -0.04 1.21 0.69 1i85A1 ILE 96 HG23 -0.03 0.06 -0.08 -0.04 0.93 0.83 1i85A1 ILE 96 HD13 -0.08 -0.02 -0.02 -0.04 0.88 0.72 1i85A1 ARG 97 H -0.08 0.16 0.13 -0.55 8.46 8.12 1i85A1 ARG 97 HA 0.21 0.03 0.62 -0.75 4.34 4.45 1i85A1 ARG 97 HB2 0.06 -0.01 0.08 -0.04 1.90 1.99 1i85A1 ARG 97 HB3 0.01 0.02 0.10 -0.04 1.80 1.89 1i85A1 ARG 97 HG2 -0.00 0.00 -0.19 -0.04 1.67 1.44 1i85A1 ARG 97 HG3 0.07 0.00 0.09 -0.04 1.67 1.79 1i85A1 ARG 97 HD2 -0.00 0.05 -0.06 -0.04 3.22 3.17 1i85A1 ARG 97 HD3 0.15 -0.03 -0.03 -0.04 3.22 3.27 1i85A1 ILE 98 H 0.02 0.62 0.53 -0.55 8.25 8.87 1i85A1 ILE 98 HA 0.01 0.19 0.92 -0.75 4.18 4.54 1i85A1 ILE 98 HB 0.05 -0.06 0.10 -0.04 1.89 1.94 1i85A1 ILE 98 HG12 -0.11 0.15 -0.22 -0.04 1.49 1.27 1i85A1 ILE 98 HG13 -0.19 -0.01 -0.49 -0.04 1.21 0.48 1i85A1 ILE 98 HG23 0.09 0.02 -0.23 -0.04 0.93 0.78 1i85A1 ILE 98 HD13 -0.11 -0.03 -0.13 -0.04 0.88 0.57 1i85A1 HIS 99 H -0.06 0.21 0.34 -0.55 8.41 8.35 1i85A1 HIS 99 HA -0.10 0.10 0.51 -0.75 4.63 4.38 1i85A1 HIS 99 HB2 -0.34 0.12 -0.22 -0.04 3.26 2.78 1i85A1 HIS 99 HB3 -0.54 -0.06 -0.01 -0.04 3.20 2.55 1i85A1 HIS 99 HD2 -0.34 -0.01 -0.31 -0.04 6.97 6.26 1i85A1 HIS 99 HE1 0.02 0.11 -0.24 -0.04 7.75 7.59 1i85A1 GLN 100 H -0.74 0.23 0.05 -0.55 8.47 7.46 1i85A1 GLN 100 HA -0.26 0.44 0.82 -0.75 4.36 4.61 1i85A1 GLN 100 HB2 -0.14 -0.02 -0.12 -0.04 2.15 1.83 1i85A1 GLN 100 HB3 -0.16 -0.03 0.08 -0.04 2.02 1.87 1i85A1 GLN 100 HG2 -0.12 0.09 -0.11 -0.04 2.40 2.22 1i85A1 GLN 100 HG3 -0.07 -0.05 -0.06 -0.04 2.39 2.17 1i85A1 GLN 100 HE21 -0.03 -0.01 -0.09 -0.04 6.97 6.80 1i85A1 GLN 100 HE22 -0.03 -0.01 -0.08 -0.04 7.69 7.52 1i85A1 MET 101 H -0.18 0.52 0.33 -0.55 8.47 8.59 1i85A1 MET 101 HA -0.11 0.17 1.05 -0.75 4.52 4.87 1i85A1 MET 101 HB2 0.10 0.13 0.11 -0.04 2.15 2.44 1i85A1 MET 101 HB3 0.04 0.05 -0.12 -0.04 2.03 1.96 1i85A1 MET 101 HG2 -0.22 -0.12 -0.18 -0.04 2.63 2.07 1i85A1 MET 101 HG3 0.14 0.03 -0.08 -0.04 2.56 2.61 1i85A1 MET 101 HE3 -0.14 -0.01 0.01 -0.04 2.10 1.92 1i85A1 ASN 102 H -0.00 0.17 0.18 -0.55 8.53 8.33 1i85A1 ASN 102 HA 0.06 0.27 1.20 -0.75 4.76 5.54 1i85A1 ASN 102 HB2 0.01 -0.02 0.08 -0.04 2.88 2.91 1i85A1 ASN 102 HB3 0.04 0.00 -0.05 -0.04 2.79 2.74 1i85A1 ASN 102 HD21 0.00 -0.01 -0.14 -0.04 7.03 6.84 1i85A1 ASN 102 HD22 0.02 -0.01 -0.13 -0.04 7.74 7.58 1i85A1 SER 103 H 0.14 0.77 0.46 -0.55 8.46 9.28 1i85A1 SER 103 HA 0.09 0.32 0.99 -0.75 4.49 5.14 1i85A1 SER 103 HB2 0.18 -0.09 0.09 -0.04 3.95 4.10 1i85A1 SER 103 HB3 0.12 0.03 0.13 -0.04 3.93 4.16 1i85A1 GLU 104 H 0.08 0.35 0.40 -0.55 8.60 8.88 1i85A1 GLU 104 HA 0.12 0.14 0.92 -0.75 4.29 4.72 1i85A1 GLU 104 HB2 0.06 0.03 0.02 -0.04 2.09 2.15 1i85A1 GLU 104 HB3 0.05 -0.12 0.13 -0.04 1.99 2.01 1i85A1 GLU 104 HG2 0.06 -0.00 -0.23 -0.04 2.34 2.13 1i85A1 GLU 104 HG3 0.05 0.01 -0.07 -0.04 2.34 2.29 1i85A1 LEU 105 H 0.14 0.55 0.31 -0.55 8.37 8.83 1i85A1 LEU 105 HA 0.06 0.37 1.11 -0.75 4.35 5.14 1i85A1 LEU 105 HB2 0.10 0.01 -0.09 -0.04 1.64 1.62 1i85A1 LEU 105 HB3 0.30 -0.04 0.28 -0.04 1.64 2.14 1i85A1 LEU 105 HG 0.07 -0.12 -0.39 -0.04 1.64 1.16 1i85A1 LEU 105 HD13 -0.02 0.06 -0.01 -0.04 0.93 0.92 1i85A1 LEU 105 HD23 -0.04 0.03 -0.15 -0.04 0.89 0.69 1i85A1 SER 106 H 0.02 0.41 0.07 -0.55 8.46 8.42 1i85A1 SER 106 HA 0.02 0.13 0.80 -0.75 4.49 4.69 1i85A1 SER 106 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.88 1i85A1 SER 106 HB3 -0.02 0.02 -0.08 -0.04 3.93 3.81 1i85A1 VAL 107 H -0.00 0.18 0.05 -0.55 8.24 7.92 1i85A1 VAL 107 HA -0.04 0.60 0.99 -0.75 4.13 4.92 1i85A1 VAL 107 HB 0.03 -0.06 0.11 -0.04 2.12 2.16 1i85A1 VAL 107 HG13 0.09 0.04 -0.44 -0.04 0.97 0.62 1i85A1 VAL 107 HG23 0.06 0.01 -0.21 -0.04 0.95 0.76 1i85A1 LEU 108 H -0.29 0.31 -0.02 -0.55 8.37 7.82 1i85A1 LEU 108 HA -0.23 0.01 0.42 -0.75 4.35 3.80 1i85A1 LEU 108 HB2 -1.82 -0.06 -0.03 -0.04 1.64 -0.31 1i85A1 LEU 108 HB3 -0.89 0.08 -0.04 -0.04 1.64 0.76 1i85A1 LEU 108 HG -0.27 -0.00 -0.12 -0.04 1.64 1.20 1i85A1 LEU 108 HD13 -0.17 0.00 -0.09 -0.04 0.93 0.64 1i85A1 LEU 108 HD23 -0.12 0.01 -0.07 -0.04 0.89 0.66 1i85A1 ALA 109 H -0.07 0.11 0.13 -0.55 8.40 8.02 1i85A1 ALA 109 HA 0.15 0.13 0.65 -0.75 4.34 4.51 1i85A1 ALA 109 HB3 -0.05 0.04 0.08 -0.04 1.41 1.43