============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 35 0.900 -8.956 64.385 14.689 -99.200 -91.000 PHE 50 1.000 -4.223 54.162 13.878 -99.200 -91.000 TYR 61 0.840 14.678 38.428 15.043 -99.200 -91.000 PHE 66 1.000 3.044 28.978 10.773 -99.200 -91.000 TYR 76 0.840 -3.894 22.564 26.452 -99.200 -91.000 TYR 86 0.840 11.528 32.092 25.995 -99.200 -91.000 TYR 93 0.840 -2.897 32.188 17.017 -99.200 -91.000 TYR 99 0.840 1.244 17.983 16.212 -99.200 -91.000 PHE 116 1.000 13.433 30.966 21.124 -99.200 -91.000 HIS 130 0.900 5.587 18.192 12.008 -99.200 -91.000 HIS 138 0.900 3.218 30.288 -2.035 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ri7A1 LEU 25 HA 0.00 -0.08 0.19 -0.75 4.35 3.71 1ri7A1 LEU 25 HB2 0.00 -0.15 0.05 -0.04 1.64 1.50 1ri7A1 LEU 25 HB3 0.00 0.02 0.05 -0.04 1.64 1.67 1ri7A1 LEU 25 HG -0.00 0.09 -0.16 -0.04 1.64 1.52 1ri7A1 LEU 25 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.78 1ri7A1 LEU 25 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 1ri7A1 ASP 26 H 0.00 0.04 0.10 -0.55 8.40 7.99 1ri7A1 ASP 26 HA 0.00 0.13 0.34 -0.75 4.63 4.35 1ri7A1 ASP 26 HB2 0.01 -0.17 0.11 -0.04 2.71 2.61 1ri7A1 ASP 26 HB3 0.01 -0.15 0.21 -0.04 2.70 2.73 1ri7A1 GLU 27 H 0.00 0.14 0.22 -0.55 8.60 8.41 1ri7A1 GLU 27 HA 0.00 0.25 0.61 -0.75 4.29 4.40 1ri7A1 GLU 27 HB2 0.00 0.09 0.12 -0.04 2.09 2.26 1ri7A1 GLU 27 HB3 0.00 -0.06 0.14 -0.04 1.99 2.03 1ri7A1 GLU 27 HG2 0.00 0.03 -0.00 -0.04 2.34 2.33 1ri7A1 GLU 27 HG3 0.00 -0.03 -0.19 -0.04 2.34 2.09 1ri7A1 ILE 28 H 0.01 -0.00 -0.04 -0.55 8.25 7.67 1ri7A1 ILE 28 HA 0.01 0.22 0.57 -0.75 4.18 4.22 1ri7A1 ILE 28 HB 0.01 -0.03 0.08 -0.04 1.89 1.90 1ri7A1 ILE 28 HG12 0.01 -0.00 0.02 -0.04 1.49 1.48 1ri7A1 ILE 28 HG13 0.01 0.11 -0.02 -0.04 1.21 1.26 1ri7A1 ILE 28 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 1ri7A1 ILE 28 HD13 0.01 -0.02 0.01 -0.04 0.88 0.83 1ri7A1 ASP 29 H 0.01 0.06 -0.25 -0.55 8.40 7.67 1ri7A1 ASP 29 HA 0.01 0.02 0.33 -0.75 4.63 4.24 1ri7A1 ASP 29 HB2 0.00 0.21 -0.08 -0.04 2.71 2.80 1ri7A1 ASP 29 HB3 0.00 0.06 -0.02 -0.04 2.70 2.70 1ri7A1 LYS 30 H 0.00 0.21 -0.63 -0.55 8.42 7.45 1ri7A1 LYS 30 HA -0.00 0.07 0.39 -0.75 4.32 4.03 1ri7A1 LYS 30 HB2 0.00 0.15 0.01 -0.04 1.87 1.99 1ri7A1 LYS 30 HB3 -0.00 0.02 -0.02 -0.04 1.79 1.74 1ri7A1 LYS 30 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.37 1ri7A1 LYS 30 HG3 -0.00 0.16 -0.01 -0.04 1.46 1.57 1ri7A1 LYS 30 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.67 1ri7A1 LYS 30 HD3 -0.00 -0.05 0.00 -0.04 1.68 1.59 1ri7A1 LYS 30 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1ri7A1 LYS 30 HE3 -0.00 0.21 0.00 -0.04 2.99 3.16 1ri7A1 LYS 31 H 0.00 0.19 -0.31 -0.55 8.42 7.75 1ri7A1 LYS 31 HA 0.00 0.11 0.38 -0.75 4.32 4.05 1ri7A1 LYS 31 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 1ri7A1 LYS 31 HB3 0.01 0.04 0.04 -0.04 1.79 1.84 1ri7A1 LYS 31 HG2 0.00 0.03 0.06 -0.04 1.46 1.52 1ri7A1 LYS 31 HG3 0.00 0.21 0.30 -0.04 1.46 1.93 1ri7A1 LYS 31 HD2 0.01 -0.17 0.03 -0.04 1.69 1.52 1ri7A1 LYS 31 HD3 0.01 0.11 -0.02 -0.04 1.68 1.73 1ri7A1 LYS 31 HE2 0.00 0.06 -0.05 -0.04 2.99 2.97 1ri7A1 LYS 31 HE3 0.00 -0.04 -0.40 -0.04 2.99 2.51 1ri7A1 ILE 32 H 0.01 0.31 -0.35 -0.55 8.25 7.66 1ri7A1 ILE 32 HA 0.02 0.07 0.45 -0.75 4.18 3.96 1ri7A1 ILE 32 HB 0.01 0.12 0.14 -0.04 1.89 2.12 1ri7A1 ILE 32 HG12 0.02 -0.04 -0.04 -0.04 1.49 1.39 1ri7A1 ILE 32 HG13 0.01 0.15 -0.02 -0.04 1.21 1.31 1ri7A1 ILE 32 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 1ri7A1 ILE 32 HD13 0.02 -0.04 -0.05 -0.04 0.88 0.77 1ri7A1 ILE 33 H 0.00 0.57 0.05 -0.55 8.25 8.32 1ri7A1 ILE 33 HA -0.02 0.01 0.39 -0.75 4.18 3.80 1ri7A1 ILE 33 HB -0.03 0.01 0.03 -0.04 1.89 1.86 1ri7A1 ILE 33 HG12 -0.01 0.20 0.29 -0.04 1.49 1.94 1ri7A1 ILE 33 HG13 -0.01 0.10 -0.07 -0.04 1.21 1.19 1ri7A1 ILE 33 HG23 -0.02 0.00 0.04 -0.04 0.93 0.91 1ri7A1 ILE 33 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 1ri7A1 LYS 34 H -0.00 0.40 -0.60 -0.55 8.42 7.66 1ri7A1 LYS 34 HA -0.01 0.06 0.43 -0.75 4.32 4.05 1ri7A1 LYS 34 HB2 -0.00 0.09 0.08 -0.04 1.87 1.99 1ri7A1 LYS 34 HB3 0.00 0.10 0.01 -0.04 1.79 1.87 1ri7A1 LYS 34 HG2 0.00 -0.04 0.06 -0.04 1.46 1.44 1ri7A1 LYS 34 HG3 -0.00 -0.03 0.08 -0.04 1.46 1.47 1ri7A1 LYS 34 HD2 -0.00 0.08 0.00 -0.04 1.69 1.73 1ri7A1 LYS 34 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1ri7A1 LYS 34 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1ri7A1 LYS 34 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 1ri7A1 ILE 35 H 0.00 0.49 -0.46 -0.55 8.25 7.73 1ri7A1 ILE 35 HA 0.01 0.14 0.88 -0.75 4.18 4.45 1ri7A1 ILE 35 HB 0.02 0.07 0.12 -0.04 1.89 2.06 1ri7A1 ILE 35 HG12 0.01 0.37 0.12 -0.04 1.49 1.95 1ri7A1 ILE 35 HG13 0.01 -0.11 0.03 -0.04 1.21 1.09 1ri7A1 ILE 35 HG23 0.02 -0.02 -0.01 -0.04 0.93 0.88 1ri7A1 ILE 35 HD13 0.01 0.00 -0.13 -0.04 0.88 0.72 1ri7A1 LEU 36 H 0.01 0.34 0.11 -0.55 8.37 8.27 1ri7A1 LEU 36 HA 0.05 0.43 0.45 -0.75 4.35 4.53 1ri7A1 LEU 36 HB2 -0.02 -0.04 0.05 -0.04 1.64 1.58 1ri7A1 LEU 36 HB3 -0.02 0.01 0.10 -0.04 1.64 1.69 1ri7A1 LEU 36 HG 0.05 0.03 -0.11 -0.04 1.64 1.57 1ri7A1 LEU 36 HD13 0.15 -0.02 -0.05 -0.04 0.93 0.97 1ri7A1 LEU 36 HD23 0.14 0.03 -0.08 -0.04 0.89 0.94 1ri7A1 GLN 37 H -0.01 0.11 -0.63 -0.55 8.47 7.39 1ri7A1 GLN 37 HA -0.05 0.14 0.67 -0.75 4.36 4.37 1ri7A1 GLN 37 HB2 -0.02 0.06 0.00 -0.04 2.15 2.15 1ri7A1 GLN 37 HB3 -0.02 -0.09 -0.06 -0.04 2.02 1.81 1ri7A1 GLN 37 HG2 -0.06 -0.03 -0.03 -0.04 2.40 2.24 1ri7A1 GLN 37 HG3 -0.04 0.29 0.02 -0.04 2.39 2.61 1ri7A1 GLN 37 HE21 -0.02 0.33 -0.02 -0.04 6.97 7.22 1ri7A1 GLN 37 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.62 1ri7A1 ASN 38 H -0.00 0.10 -0.27 -0.55 8.53 7.81 1ri7A1 ASN 38 HA 0.00 0.03 0.45 -0.75 4.76 4.49 1ri7A1 ASN 38 HB2 0.00 0.13 0.17 -0.04 2.88 3.13 1ri7A1 ASN 38 HB3 0.01 0.08 0.10 -0.04 2.79 2.94 1ri7A1 ASN 38 HD21 0.00 -0.04 0.04 -0.04 7.03 6.99 1ri7A1 ASN 38 HD22 0.00 0.06 0.07 -0.04 7.74 7.83 1ri7A1 ASP 39 H 0.02 0.33 -0.43 -0.55 8.40 7.76 1ri7A1 ASP 39 HA 0.03 0.06 0.48 -0.75 4.63 4.44 1ri7A1 ASP 39 HB2 0.02 0.16 -0.17 -0.04 2.71 2.68 1ri7A1 ASP 39 HB3 0.03 0.04 0.08 -0.04 2.70 2.81 1ri7A1 GLY 40 H 0.06 0.19 0.06 -0.55 8.43 8.20 1ri7A1 GLY 40 HA2 0.17 0.16 0.67 -0.51 4.01 4.50 1ri7A1 GLY 40 HA3 0.20 0.04 0.41 -0.51 4.01 4.16 1ri7A1 LYS 41 H 0.07 -0.07 -0.43 -0.55 8.42 7.44 1ri7A1 LYS 41 HA 0.02 0.21 0.74 -0.75 4.32 4.53 1ri7A1 LYS 41 HB2 0.04 -0.04 -0.02 -0.04 1.87 1.81 1ri7A1 LYS 41 HB3 0.02 -0.00 -0.06 -0.04 1.79 1.70 1ri7A1 LYS 41 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.37 1ri7A1 LYS 41 HG3 -0.00 -0.01 -0.05 -0.04 1.46 1.36 1ri7A1 LYS 41 HD2 -0.02 0.09 0.01 -0.04 1.69 1.73 1ri7A1 LYS 41 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.56 1ri7A1 LYS 41 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1ri7A1 LYS 41 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1ri7A1 ALA 42 H 0.04 0.01 -0.17 -0.55 8.40 7.74 1ri7A1 ALA 42 HA 0.02 0.02 0.27 -0.75 4.34 3.90 1ri7A1 ALA 42 HB3 0.03 0.02 -0.05 -0.04 1.41 1.36 1ri7A1 PRO 43 HA -0.00 0.18 0.67 -0.51 4.44 4.77 1ri7A1 PRO 43 HB2 0.01 -0.14 0.00 -0.04 2.28 2.11 1ri7A1 PRO 43 HB3 0.00 0.14 0.07 -0.04 2.02 2.19 1ri7A1 PRO 43 HG2 0.01 -0.07 -0.15 -0.04 2.03 1.78 1ri7A1 PRO 43 HG3 0.01 0.10 -0.03 -0.04 2.03 2.07 1ri7A1 PRO 43 HD2 0.01 0.08 0.12 -0.04 3.68 3.85 1ri7A1 PRO 43 HD3 0.01 0.18 0.03 -0.04 3.65 3.83 1ri7A1 LEU 44 H 0.01 0.28 0.19 -0.55 8.37 8.30 1ri7A1 LEU 44 HA 0.02 0.01 0.43 -0.75 4.35 4.06 1ri7A1 LEU 44 HB2 0.04 0.05 0.18 -0.04 1.64 1.87 1ri7A1 LEU 44 HB3 0.04 -0.03 0.13 -0.04 1.64 1.75 1ri7A1 LEU 44 HG 0.02 0.09 0.09 -0.04 1.64 1.80 1ri7A1 LEU 44 HD13 0.20 0.07 0.08 -0.04 0.93 1.24 1ri7A1 LEU 44 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.84 1ri7A1 ARG 45 H 0.02 0.13 -0.34 -0.55 8.46 7.71 1ri7A1 ARG 45 HA 0.01 0.06 0.42 -0.75 4.34 4.08 1ri7A1 ARG 45 HB2 0.01 0.07 0.18 -0.04 1.90 2.12 1ri7A1 ARG 45 HB3 0.01 0.00 0.09 -0.04 1.80 1.86 1ri7A1 ARG 45 HG2 0.01 -0.17 -0.03 -0.04 1.67 1.45 1ri7A1 ARG 45 HG3 0.01 0.08 -0.09 -0.04 1.67 1.63 1ri7A1 ARG 45 HD2 0.01 0.04 0.02 -0.04 3.22 3.24 1ri7A1 ARG 45 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1ri7A1 GLU 46 H 0.01 -0.01 -0.89 -0.55 8.60 7.17 1ri7A1 GLU 46 HA 0.01 0.12 0.62 -0.75 4.29 4.29 1ri7A1 GLU 46 HB2 0.01 0.02 -0.14 -0.04 2.09 1.94 1ri7A1 GLU 46 HB3 0.01 0.18 -0.02 -0.04 1.99 2.12 1ri7A1 GLU 46 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 1ri7A1 GLU 46 HG3 0.01 -0.00 -0.19 -0.04 2.34 2.12 1ri7A1 ILE 47 H 0.02 0.18 0.13 -0.55 8.25 8.02 1ri7A1 ILE 47 HA 0.02 0.18 0.51 -0.75 4.18 4.13 1ri7A1 ILE 47 HB 0.02 -0.12 0.19 -0.04 1.89 1.94 1ri7A1 ILE 47 HG12 0.02 0.07 -0.11 -0.04 1.49 1.43 1ri7A1 ILE 47 HG13 0.02 0.13 -0.27 -0.04 1.21 1.05 1ri7A1 ILE 47 HG23 0.02 0.00 -0.14 -0.04 0.93 0.77 1ri7A1 ILE 47 HD13 0.03 0.01 -0.16 -0.04 0.88 0.72 1ri7A1 SER 48 H 0.02 0.32 0.20 -0.55 8.46 8.45 1ri7A1 SER 48 HA 0.02 0.04 0.22 -0.75 4.49 4.02 1ri7A1 SER 48 HB2 0.02 -0.12 0.16 -0.04 3.95 3.97 1ri7A1 SER 48 HB3 0.01 0.04 0.04 -0.04 3.93 3.98 1ri7A1 LYS 49 H 0.01 -0.02 -0.85 -0.55 8.42 7.02 1ri7A1 LYS 49 HA 0.01 0.05 0.31 -0.75 4.32 3.93 1ri7A1 LYS 49 HB2 0.01 0.14 -0.05 -0.04 1.87 1.92 1ri7A1 LYS 49 HB3 0.01 0.02 -0.06 -0.04 1.79 1.71 1ri7A1 LYS 49 HG2 0.01 -0.02 -0.10 -0.04 1.46 1.30 1ri7A1 LYS 49 HG3 0.01 -0.13 -0.25 -0.04 1.46 1.05 1ri7A1 LYS 49 HD2 0.01 0.05 -0.02 -0.04 1.69 1.69 1ri7A1 LYS 49 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1ri7A1 LYS 49 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.85 1ri7A1 LYS 49 HE3 0.01 0.08 -0.06 -0.04 2.99 2.97 1ri7A1 ILE 50 H 0.01 0.28 -0.06 -0.55 8.25 7.94 1ri7A1 ILE 50 HA 0.01 0.12 0.70 -0.75 4.18 4.25 1ri7A1 ILE 50 HB 0.01 -0.03 0.10 -0.04 1.89 1.93 1ri7A1 ILE 50 HG12 0.01 0.01 -0.06 -0.04 1.49 1.40 1ri7A1 ILE 50 HG13 0.01 -0.01 0.10 -0.04 1.21 1.27 1ri7A1 ILE 50 HG23 0.01 0.02 0.08 -0.04 0.93 1.00 1ri7A1 ILE 50 HD13 0.01 -0.02 0.01 -0.04 0.88 0.84 1ri7A1 THR 51 H 0.01 0.68 -0.07 -0.55 8.28 8.35 1ri7A1 THR 51 HA 0.01 0.09 0.49 -0.75 4.39 4.22 1ri7A1 THR 51 HB 0.01 0.01 -0.07 -0.04 4.32 4.23 1ri7A1 THR 51 HG23 0.01 0.01 -0.35 -0.04 1.22 0.86 1ri7A1 GLY 52 H 0.01 0.01 -0.09 -0.55 8.43 7.81 1ri7A1 GLY 52 HA2 0.01 0.23 0.52 -0.51 4.01 4.26 1ri7A1 GLY 52 HA3 0.01 -0.11 0.34 -0.51 4.01 3.74 1ri7A1 LEU 53 H 0.01 0.04 0.11 -0.55 8.37 7.98 1ri7A1 LEU 53 HA 0.01 0.07 0.37 -0.75 4.35 4.05 1ri7A1 LEU 53 HB2 0.01 -0.04 0.16 -0.04 1.64 1.73 1ri7A1 LEU 53 HB3 0.01 0.05 0.16 -0.04 1.64 1.82 1ri7A1 LEU 53 HG 0.02 0.03 -0.01 -0.04 1.64 1.64 1ri7A1 LEU 53 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 1ri7A1 LEU 53 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.66 1ri7A1 ALA 54 H 0.01 0.10 0.20 -0.55 8.40 8.16 1ri7A1 ALA 54 HA 0.01 0.20 0.42 -0.75 4.34 4.22 1ri7A1 ALA 54 HB3 0.01 0.03 0.13 -0.04 1.41 1.53 1ri7A1 GLU 55 H 0.02 0.26 0.14 -0.55 8.60 8.47 1ri7A1 GLU 55 HA 0.04 0.02 0.51 -0.75 4.29 4.11 1ri7A1 GLU 55 HB2 0.04 -0.09 0.15 -0.04 2.09 2.14 1ri7A1 GLU 55 HB3 0.02 0.11 0.13 -0.04 1.99 2.21 1ri7A1 GLU 55 HG2 0.01 0.00 0.04 -0.04 2.34 2.35 1ri7A1 GLU 55 HG3 0.02 0.04 -0.04 -0.04 2.34 2.31 1ri7A1 SER 56 H 0.02 0.38 -1.04 -0.55 8.46 7.28 1ri7A1 SER 56 HA 0.00 0.27 0.84 -0.75 4.49 4.85 1ri7A1 SER 56 HB2 -0.00 0.03 -0.11 -0.04 3.95 3.83 1ri7A1 SER 56 HB3 0.00 -0.07 0.01 -0.04 3.93 3.84 1ri7A1 THR 57 H 0.02 0.21 0.15 -0.55 8.28 8.11 1ri7A1 THR 57 HA 0.03 0.23 0.58 -0.75 4.39 4.47 1ri7A1 THR 57 HB 0.02 0.01 0.07 -0.04 4.32 4.39 1ri7A1 THR 57 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 1ri7A1 ILE 58 H 0.04 0.34 0.03 -0.55 8.25 8.11 1ri7A1 ILE 58 HA 0.04 0.07 0.41 -0.75 4.18 3.94 1ri7A1 ILE 58 HB 0.05 -0.06 0.07 -0.04 1.89 1.90 1ri7A1 ILE 58 HG12 0.03 -0.03 -0.03 -0.04 1.49 1.42 1ri7A1 ILE 58 HG13 0.03 0.20 -0.03 -0.04 1.21 1.37 1ri7A1 ILE 58 HG23 0.03 0.02 -0.13 -0.04 0.93 0.80 1ri7A1 ILE 58 HD13 0.02 0.02 -0.07 -0.04 0.88 0.81 1ri7A1 HIS 59 H 0.14 0.13 -0.48 -0.55 8.41 7.66 1ri7A1 HIS 59 HA 0.01 0.07 0.27 -0.75 4.63 4.22 1ri7A1 HIS 59 HB2 0.00 -0.01 0.01 -0.04 3.26 3.23 1ri7A1 HIS 59 HB3 0.00 0.22 -0.07 -0.04 3.20 3.31 1ri7A1 HIS 59 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.91 1ri7A1 HIS 59 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.71 1ri7A1 GLU 60 H 0.10 0.05 -1.33 -0.55 8.60 6.88 1ri7A1 GLU 60 HA 0.12 0.16 0.67 -0.75 4.29 4.49 1ri7A1 GLU 60 HB2 0.05 0.12 0.16 -0.04 2.09 2.38 1ri7A1 GLU 60 HB3 0.05 -0.02 0.09 -0.04 1.99 2.06 1ri7A1 GLU 60 HG2 0.05 0.23 0.28 -0.04 2.34 2.86 1ri7A1 GLU 60 HG3 0.03 -0.06 0.02 -0.04 2.34 2.29 1ri7A1 ARG 61 H 0.05 0.33 0.16 -0.55 8.46 8.45 1ri7A1 ARG 61 HA 0.03 0.05 0.62 -0.75 4.34 4.28 1ri7A1 ARG 61 HB2 0.03 0.01 0.24 -0.04 1.90 2.13 1ri7A1 ARG 61 HB3 0.02 -0.06 0.04 -0.04 1.80 1.77 1ri7A1 ARG 61 HG2 0.03 0.44 -0.06 -0.04 1.67 2.04 1ri7A1 ARG 61 HG3 0.02 -0.09 -0.09 -0.04 1.67 1.48 1ri7A1 ARG 61 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 1ri7A1 ARG 61 HD3 0.02 0.02 -0.06 -0.04 3.22 3.15 1ri7A1 ILE 62 H 0.02 0.81 0.19 -0.55 8.25 8.73 1ri7A1 ILE 62 HA 0.05 0.00 0.31 -0.75 4.18 3.79 1ri7A1 ILE 62 HB -0.05 0.03 -0.06 -0.04 1.89 1.77 1ri7A1 ILE 62 HG12 0.05 -0.01 -0.03 -0.04 1.49 1.46 1ri7A1 ILE 62 HG13 0.02 -0.06 -0.01 -0.04 1.21 1.12 1ri7A1 ILE 62 HG23 0.08 0.03 -0.07 -0.04 0.93 0.92 1ri7A1 ILE 62 HD13 0.01 0.00 -0.12 -0.04 0.88 0.74 1ri7A1 ARG 63 H 0.02 -0.03 -1.22 -0.55 8.46 6.68 1ri7A1 ARG 63 HA 0.02 0.18 0.65 -0.75 4.34 4.43 1ri7A1 ARG 63 HB2 -0.02 0.13 0.03 -0.04 1.90 2.00 1ri7A1 ARG 63 HB3 0.06 -0.01 0.07 -0.04 1.80 1.88 1ri7A1 ARG 63 HG2 0.04 -0.02 -0.19 -0.04 1.67 1.46 1ri7A1 ARG 63 HG3 0.02 0.01 -0.00 -0.04 1.67 1.66 1ri7A1 ARG 63 HD2 0.10 -0.00 -0.00 -0.04 3.22 3.27 1ri7A1 ARG 63 HD3 0.12 -0.03 -0.00 -0.04 3.22 3.27 1ri7A1 LYS 64 H 0.03 0.42 -0.02 -0.55 8.42 8.29 1ri7A1 LYS 64 HA 0.03 0.06 0.47 -0.75 4.32 4.12 1ri7A1 LYS 64 HB2 0.02 -0.06 0.08 -0.04 1.87 1.87 1ri7A1 LYS 64 HB3 0.03 0.07 0.21 -0.04 1.79 2.06 1ri7A1 LYS 64 HG2 0.03 -0.02 0.54 -0.04 1.46 1.97 1ri7A1 LYS 64 HG3 0.02 -0.08 0.28 -0.04 1.46 1.64 1ri7A1 LYS 64 HD2 0.02 0.01 0.05 -0.04 1.69 1.72 1ri7A1 LYS 64 HD3 0.02 -0.14 0.08 -0.04 1.68 1.60 1ri7A1 LYS 64 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1ri7A1 LYS 64 HE3 0.01 0.05 -0.05 -0.04 2.99 2.96 1ri7A1 LEU 65 H 0.03 0.64 -0.06 -0.55 8.37 8.43 1ri7A1 LEU 65 HA 0.01 -0.07 0.35 -0.75 4.35 3.89 1ri7A1 LEU 65 HB2 0.03 0.07 -0.00 -0.04 1.64 1.69 1ri7A1 LEU 65 HB3 0.00 -0.06 -0.11 -0.04 1.64 1.44 1ri7A1 LEU 65 HG 0.02 0.10 0.05 -0.04 1.64 1.77 1ri7A1 LEU 65 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.80 1ri7A1 LEU 65 HD23 0.00 -0.03 0.00 -0.04 0.89 0.82 1ri7A1 ARG 66 H 0.05 0.21 -0.40 -0.55 8.46 7.77 1ri7A1 ARG 66 HA 0.05 0.25 0.17 -0.75 4.34 4.06 1ri7A1 ARG 66 HB2 0.18 0.02 0.11 -0.04 1.90 2.16 1ri7A1 ARG 66 HB3 0.08 -0.00 0.05 -0.04 1.80 1.89 1ri7A1 ARG 66 HG2 0.09 0.01 -0.08 -0.04 1.67 1.65 1ri7A1 ARG 66 HG3 0.18 0.09 0.00 -0.04 1.67 1.90 1ri7A1 ARG 66 HD2 0.36 -0.03 -0.03 -0.04 3.22 3.48 1ri7A1 ARG 66 HD3 0.05 -0.05 -0.03 -0.04 3.22 3.16 1ri7A1 GLU 67 H 0.03 0.07 -0.97 -0.55 8.60 7.18 1ri7A1 GLU 67 HA 0.02 0.08 0.61 -0.75 4.29 4.25 1ri7A1 GLU 67 HB2 0.02 0.00 0.24 -0.04 2.09 2.32 1ri7A1 GLU 67 HB3 0.02 -0.11 -0.01 -0.04 1.99 1.85 1ri7A1 GLU 67 HG2 0.02 -0.04 -0.03 -0.04 2.34 2.25 1ri7A1 GLU 67 HG3 0.03 0.35 0.02 -0.04 2.34 2.69 1ri7A1 SER 68 H 0.02 0.67 0.16 -0.55 8.46 8.76 1ri7A1 SER 68 HA 0.01 -0.03 0.41 -0.75 4.49 4.12 1ri7A1 SER 68 HB2 0.01 -0.05 0.12 -0.04 3.95 3.98 1ri7A1 SER 68 HB3 0.01 -0.04 0.16 -0.04 3.93 4.01 1ri7A1 GLY 69 H 0.00 -0.29 0.19 -0.55 8.43 7.78 1ri7A1 GLY 69 HA2 0.00 0.24 0.64 -0.51 4.01 4.38 1ri7A1 GLY 69 HA3 0.00 -0.11 0.26 -0.51 4.01 3.65 1ri7A1 VAL 70 H -0.00 -0.25 0.15 -0.55 8.24 7.59 1ri7A1 VAL 70 HA -0.02 0.02 0.32 -0.75 4.13 3.70 1ri7A1 VAL 70 HB -0.01 0.01 -0.03 -0.04 2.12 2.06 1ri7A1 VAL 70 HG13 -0.03 -0.09 0.07 -0.04 0.97 0.88 1ri7A1 VAL 70 HG23 -0.00 -0.02 0.07 -0.04 0.95 0.96 1ri7A1 ILE 71 H -0.05 0.00 0.03 -0.55 8.25 7.68 1ri7A1 ILE 71 HA -0.14 -0.05 0.34 -0.75 4.18 3.58 1ri7A1 ILE 71 HB -0.02 0.06 -0.36 -0.04 1.89 1.53 1ri7A1 ILE 71 HG12 -0.18 0.04 0.02 -0.04 1.49 1.33 1ri7A1 ILE 71 HG13 -0.05 -0.14 -0.09 -0.04 1.21 0.89 1ri7A1 ILE 71 HG23 -0.24 0.04 -0.11 -0.04 0.93 0.58 1ri7A1 ILE 71 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 1ri7A1 LYS 72 H -0.07 -0.03 -0.03 -0.55 8.42 7.74 1ri7A1 LYS 72 HA -0.02 0.23 0.37 -0.75 4.32 4.15 1ri7A1 LYS 72 HB2 -0.04 -0.09 0.08 -0.04 1.87 1.77 1ri7A1 LYS 72 HB3 -0.02 -0.00 -0.01 -0.04 1.79 1.72 1ri7A1 LYS 72 HG2 -0.01 0.11 0.03 -0.04 1.46 1.55 1ri7A1 LYS 72 HG3 -0.03 -0.08 0.02 -0.04 1.46 1.33 1ri7A1 LYS 72 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.60 1ri7A1 LYS 72 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1ri7A1 LYS 72 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1ri7A1 LYS 72 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1ri7A1 LYS 73 H -0.11 0.13 -0.08 -0.55 8.42 7.81 1ri7A1 LYS 73 HA 0.06 0.17 0.47 -0.75 4.32 4.27 1ri7A1 LYS 73 HB2 -0.02 -0.09 -0.21 -0.04 1.87 1.52 1ri7A1 LYS 73 HB3 0.04 0.02 0.12 -0.04 1.79 1.93 1ri7A1 LYS 73 HG2 0.02 0.04 0.05 -0.04 1.46 1.53 1ri7A1 LYS 73 HG3 -0.00 0.03 -0.83 -0.04 1.46 0.61 1ri7A1 LYS 73 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 1ri7A1 LYS 73 HD3 -0.01 -0.07 -0.13 -0.04 1.68 1.43 1ri7A1 LYS 73 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 1ri7A1 LYS 73 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1ri7A1 PHE 74 H 0.19 0.29 0.21 -0.55 8.34 8.48 1ri7A1 PHE 74 HA -0.01 0.15 0.81 -0.75 4.62 4.81 1ri7A1 PHE 74 HB2 -0.01 -0.02 0.08 -0.04 3.15 3.16 1ri7A1 PHE 74 HB3 -0.01 0.00 0.03 -0.04 3.06 3.04 1ri7A1 PHE 74 HD2 -0.01 -0.02 -0.02 -0.04 7.28 7.19 1ri7A1 PHE 74 HE2 -0.02 0.04 0.02 -0.04 7.38 7.37 1ri7A1 PHE 74 HZ -0.03 -0.07 -0.00 -0.04 7.32 7.17 1ri7A1 THR 75 H 0.10 0.28 0.17 -0.55 8.28 8.28 1ri7A1 THR 75 HA 0.06 0.11 0.47 -0.75 4.39 4.28 1ri7A1 THR 75 HB 0.02 0.10 -0.41 -0.04 4.32 4.00 1ri7A1 THR 75 HG23 0.00 -0.01 -0.32 -0.04 1.22 0.85 1ri7A1 ALA 76 H 0.02 0.23 0.11 -0.55 8.40 8.22 1ri7A1 ALA 76 HA 0.03 0.14 0.85 -0.75 4.34 4.59 1ri7A1 ALA 76 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 1ri7A1 ILE 77 H 0.01 0.18 0.06 -0.55 8.25 7.95 1ri7A1 ILE 77 HA -0.00 0.09 0.52 -0.75 4.18 4.04 1ri7A1 ILE 77 HB 0.00 -0.02 0.16 -0.04 1.89 2.00 1ri7A1 ILE 77 HG12 0.00 0.00 0.00 -0.04 1.49 1.46 1ri7A1 ILE 77 HG13 0.00 0.00 0.00 -0.04 1.21 1.17 1ri7A1 ILE 77 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.74 1ri7A1 ILE 77 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.71 1ri7A1 ILE 78 H -0.00 0.22 0.19 -0.55 8.25 8.11 1ri7A1 ILE 78 HA 0.01 0.04 0.47 -0.75 4.18 3.94 1ri7A1 ILE 78 HB -0.01 0.01 0.05 -0.04 1.89 1.90 1ri7A1 ILE 78 HG12 0.00 0.18 0.06 -0.04 1.49 1.69 1ri7A1 ILE 78 HG13 0.00 -0.00 0.00 -0.04 1.21 1.18 1ri7A1 ILE 78 HG23 0.02 0.01 -0.18 -0.04 0.93 0.74 1ri7A1 ILE 78 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 1ri7A1 ASP 79 H 0.01 0.11 0.11 -0.55 8.40 8.08 1ri7A1 ASP 79 HA 0.01 0.17 0.47 -0.75 4.63 4.52 1ri7A1 ASP 79 HB2 0.01 0.07 0.08 -0.04 2.71 2.83 1ri7A1 ASP 79 HB3 0.01 -0.03 0.07 -0.04 2.70 2.71 1ri7A1 PRO 80 HA 0.07 0.05 0.40 -0.51 4.44 4.44 1ri7A1 PRO 80 HB2 0.03 0.04 0.05 -0.04 2.28 2.36 1ri7A1 PRO 80 HB3 0.05 0.12 0.14 -0.04 2.02 2.29 1ri7A1 PRO 80 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 1ri7A1 PRO 80 HG3 -0.01 0.09 0.10 -0.04 2.03 2.16 1ri7A1 PRO 80 HD2 0.01 0.04 0.17 -0.04 3.68 3.86 1ri7A1 PRO 80 HD3 0.00 0.26 0.29 -0.04 3.65 4.16 1ri7A1 GLU 81 H 0.03 0.16 -0.35 -0.55 8.60 7.90 1ri7A1 GLU 81 HA 0.03 0.02 0.70 -0.75 4.29 4.28 1ri7A1 GLU 81 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 1ri7A1 GLU 81 HB3 0.00 0.02 0.10 -0.04 1.99 2.07 1ri7A1 GLU 81 HG2 0.02 0.06 -0.38 -0.04 2.34 1.99 1ri7A1 GLU 81 HG3 0.01 0.02 -0.06 -0.04 2.34 2.27 1ri7A1 ALA 82 H 0.05 -0.14 -0.25 -0.55 8.40 7.52 1ri7A1 ALA 82 HA 0.01 0.16 0.68 -0.75 4.34 4.44 1ri7A1 ALA 82 HB3 0.02 0.03 -0.01 -0.04 1.41 1.41 1ri7A1 LEU 83 H 0.08 0.01 0.12 -0.55 8.37 8.04 1ri7A1 LEU 83 HA 0.05 0.20 0.74 -0.75 4.35 4.59 1ri7A1 LEU 83 HB2 0.33 0.05 0.08 -0.04 1.64 2.05 1ri7A1 LEU 83 HB3 0.25 0.02 0.14 -0.04 1.64 2.00 1ri7A1 LEU 83 HG 0.07 -0.01 -0.07 -0.04 1.64 1.59 1ri7A1 LEU 83 HD13 0.06 0.01 -0.03 -0.04 0.93 0.93 1ri7A1 LEU 83 HD23 0.06 0.02 -0.07 -0.04 0.89 0.86 1ri7A1 GLY 84 H 0.01 -0.06 -0.09 -0.55 8.43 7.75 1ri7A1 GLY 84 HA2 -0.07 0.00 0.24 -0.51 4.01 3.68 1ri7A1 GLY 84 HA3 -0.16 0.14 0.58 -0.51 4.01 4.06 1ri7A1 TYR 85 H 0.12 0.49 0.05 -0.55 8.29 8.41 1ri7A1 TYR 85 HA -0.02 0.17 0.85 -0.75 4.56 4.81 1ri7A1 TYR 85 HB2 -0.02 -0.00 0.21 -0.04 3.06 3.20 1ri7A1 TYR 85 HB3 -0.04 0.05 0.11 -0.04 2.98 3.07 1ri7A1 TYR 85 HD2 -0.02 -0.05 -0.34 -0.04 7.15 6.70 1ri7A1 TYR 85 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.72 1ri7A1 SER 86 H -0.04 0.38 0.05 -0.55 8.46 8.31 1ri7A1 SER 86 HA 0.01 0.06 0.44 -0.75 4.49 4.25 1ri7A1 SER 86 HB2 -0.01 -0.03 0.12 -0.04 3.95 3.99 1ri7A1 SER 86 HB3 -0.02 -0.06 0.02 -0.04 3.93 3.84 1ri7A1 MET 87 H 0.04 0.37 -0.27 -0.55 8.47 8.06 1ri7A1 MET 87 HA -0.01 0.20 0.91 -0.75 4.52 4.86 1ri7A1 MET 87 HB2 -0.00 -0.04 -0.34 -0.04 2.15 1.73 1ri7A1 MET 87 HB3 0.02 -0.06 -0.29 -0.04 2.03 1.65 1ri7A1 MET 87 HG2 -0.00 -0.02 -0.19 -0.04 2.63 2.37 1ri7A1 MET 87 HG3 -0.03 0.02 -0.43 -0.04 2.56 2.09 1ri7A1 MET 87 HE3 -0.01 -0.02 -0.19 -0.04 2.10 1.84 1ri7A1 LEU 88 H -0.04 0.28 0.18 -0.55 8.37 8.24 1ri7A1 LEU 88 HA -0.11 0.30 0.95 -0.75 4.35 4.74 1ri7A1 LEU 88 HB2 -0.07 0.08 -0.11 -0.04 1.64 1.50 1ri7A1 LEU 88 HB3 -0.07 -0.01 0.07 -0.04 1.64 1.59 1ri7A1 LEU 88 HG -0.23 -0.07 -0.24 -0.04 1.64 1.07 1ri7A1 LEU 88 HD13 -0.23 0.03 0.01 -0.04 0.93 0.70 1ri7A1 LEU 88 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 1ri7A1 ALA 89 H -0.22 0.64 0.37 -0.55 8.40 8.65 1ri7A1 ALA 89 HA -0.13 0.08 0.86 -0.75 4.34 4.39 1ri7A1 ALA 89 HB3 -0.07 -0.00 -0.13 -0.04 1.41 1.17 1ri7A1 PHE 90 H 0.11 0.66 0.38 -0.55 8.34 8.94 1ri7A1 PHE 90 HA -0.03 0.43 1.15 -0.75 4.62 5.42 1ri7A1 PHE 90 HB2 -0.04 -0.03 0.14 -0.04 3.15 3.17 1ri7A1 PHE 90 HB3 -0.03 -0.02 0.01 -0.04 3.06 2.98 1ri7A1 PHE 90 HD2 0.00 0.04 -0.08 -0.04 7.28 7.20 1ri7A1 PHE 90 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.27 1ri7A1 PHE 90 HZ 0.00 0.02 -0.06 -0.04 7.32 7.24 1ri7A1 ILE 91 H 0.09 0.59 0.33 -0.55 8.25 8.70 1ri7A1 ILE 91 HA -0.04 0.20 0.95 -0.75 4.18 4.54 1ri7A1 ILE 91 HB 0.00 -0.02 0.07 -0.04 1.89 1.91 1ri7A1 ILE 91 HG12 -0.03 -0.02 -0.20 -0.04 1.49 1.21 1ri7A1 ILE 91 HG13 -0.04 -0.02 -0.45 -0.04 1.21 0.66 1ri7A1 ILE 91 HG23 -0.00 -0.00 -0.24 -0.04 0.93 0.65 1ri7A1 ILE 91 HD13 -0.03 0.00 -0.19 -0.04 0.88 0.62 1ri7A1 LEU 92 H -0.13 0.69 0.31 -0.55 8.37 8.69 1ri7A1 LEU 92 HA -0.06 0.25 0.91 -0.75 4.35 4.69 1ri7A1 LEU 92 HB2 -0.90 -0.08 0.17 -0.04 1.64 0.79 1ri7A1 LEU 92 HB3 -0.82 -0.01 0.03 -0.04 1.64 0.81 1ri7A1 LEU 92 HG -0.14 0.08 -0.03 -0.04 1.64 1.50 1ri7A1 LEU 92 HD13 -0.21 -0.01 -0.05 -0.04 0.93 0.62 1ri7A1 LEU 92 HD23 -0.06 -0.00 -0.11 -0.04 0.89 0.69 1ri7A1 VAL 93 H 0.10 0.59 0.31 -0.55 8.24 8.69 1ri7A1 VAL 93 HA 0.14 0.33 1.18 -0.75 4.13 5.02 1ri7A1 VAL 93 HB 0.08 -0.07 0.03 -0.04 2.12 2.12 1ri7A1 VAL 93 HG13 0.03 0.00 -0.24 -0.04 0.97 0.73 1ri7A1 VAL 93 HG23 0.04 0.04 -0.31 -0.04 0.95 0.68 1ri7A1 LYS 94 H 0.17 1.01 0.37 -0.55 8.42 9.42 1ri7A1 LYS 94 HA 0.10 -0.01 0.85 -0.75 4.32 4.50 1ri7A1 LYS 94 HB2 0.07 0.02 0.06 -0.04 1.87 1.99 1ri7A1 LYS 94 HB3 0.00 0.02 -0.06 -0.04 1.79 1.71 1ri7A1 LYS 94 HG2 -0.16 0.11 0.05 -0.04 1.46 1.42 1ri7A1 LYS 94 HG3 -0.06 -0.07 -0.16 -0.04 1.46 1.13 1ri7A1 LYS 94 HD2 -0.06 -0.02 -0.11 -0.04 1.69 1.46 1ri7A1 LYS 94 HD3 -0.10 0.01 -0.06 -0.04 1.68 1.49 1ri7A1 LYS 94 HE2 -0.39 0.17 -0.02 -0.04 2.99 2.71 1ri7A1 LYS 94 HE3 -0.92 -0.07 -0.14 -0.04 2.99 1.82 1ri7A1 VAL 95 H 0.00 0.19 0.17 -0.55 8.24 8.06 1ri7A1 VAL 95 HA -0.12 0.29 1.05 -0.75 4.13 4.60 1ri7A1 VAL 95 HB -0.75 -0.03 -0.02 -0.04 2.12 1.27 1ri7A1 VAL 95 HG13 -0.59 0.05 -0.27 -0.04 0.97 0.12 1ri7A1 VAL 95 HG23 -0.15 0.01 -0.33 -0.04 0.95 0.44 1ri7A1 LYS 96 H -0.10 0.65 0.25 -0.55 8.42 8.67 1ri7A1 LYS 96 HA -0.00 0.03 0.49 -0.75 4.32 4.08 1ri7A1 LYS 96 HB2 -0.03 -0.03 0.12 -0.04 1.87 1.88 1ri7A1 LYS 96 HB3 -0.00 0.03 0.05 -0.04 1.79 1.82 1ri7A1 LYS 96 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 1ri7A1 LYS 96 HG3 -0.02 0.16 0.05 -0.04 1.46 1.61 1ri7A1 LYS 96 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 1ri7A1 LYS 96 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 1ri7A1 LYS 96 HE2 -0.01 0.06 -0.10 -0.04 2.99 2.90 1ri7A1 LYS 96 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1ri7A1 ALA 97 H 0.06 0.12 0.19 -0.55 8.40 8.22 1ri7A1 ALA 97 HA 0.29 -0.01 0.43 -0.75 4.34 4.30 1ri7A1 ALA 97 HB3 0.07 0.02 0.13 -0.04 1.41 1.60 1ri7A1 GLY 98 H 0.30 0.07 0.23 -0.55 8.43 8.48 1ri7A1 GLY 98 HA2 0.11 -0.01 0.38 -0.51 4.01 3.98 1ri7A1 GLY 98 HA3 0.07 0.23 0.73 -0.51 4.01 4.53 1ri7A1 LYS 99 H 0.04 0.44 -0.02 -0.55 8.42 8.32 1ri7A1 LYS 99 HA 0.03 0.23 1.03 -0.75 4.32 4.86 1ri7A1 LYS 99 HB2 -0.11 0.10 0.06 -0.04 1.87 1.89 1ri7A1 LYS 99 HB3 -0.05 0.03 0.21 -0.04 1.79 1.94 1ri7A1 LYS 99 HG2 -0.01 0.06 -0.27 -0.04 1.46 1.21 1ri7A1 LYS 99 HG3 -0.02 -0.02 -0.08 -0.04 1.46 1.30 1ri7A1 LYS 99 HD2 0.02 0.22 -0.27 -0.04 1.69 1.62 1ri7A1 LYS 99 HD3 0.01 0.00 -0.12 -0.04 1.68 1.53 1ri7A1 LYS 99 HE2 -0.00 -0.06 0.07 -0.04 2.99 2.96 1ri7A1 LYS 99 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1ri7A1 TYR 100 H 0.33 0.08 -0.05 -0.55 8.29 8.09 1ri7A1 TYR 100 HA 0.03 0.12 0.35 -0.75 4.56 4.31 1ri7A1 TYR 100 HB2 0.02 -0.04 0.11 -0.04 3.06 3.10 1ri7A1 TYR 100 HB3 0.03 0.08 -0.04 -0.04 2.98 3.00 1ri7A1 TYR 100 HD2 0.03 -0.08 0.04 -0.04 7.15 7.10 1ri7A1 TYR 100 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 1ri7A1 SER 101 H 0.15 0.13 -0.05 -0.55 8.46 8.14 1ri7A1 SER 101 HA 0.07 0.10 0.37 -0.75 4.49 4.28 1ri7A1 SER 101 HB2 0.04 0.07 0.00 -0.04 3.95 4.02 1ri7A1 SER 101 HB3 0.06 0.03 0.08 -0.04 3.93 4.05 1ri7A1 GLU 102 H 0.04 0.06 -0.41 -0.55 8.60 7.75 1ri7A1 GLU 102 HA 0.02 0.06 0.40 -0.75 4.29 4.03 1ri7A1 GLU 102 HB2 0.01 0.02 0.12 -0.04 2.09 2.21 1ri7A1 GLU 102 HB3 0.01 0.10 -0.01 -0.04 1.99 2.05 1ri7A1 GLU 102 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 1ri7A1 GLU 102 HG3 0.01 0.04 0.03 -0.04 2.34 2.39 1ri7A1 VAL 103 H -0.00 0.61 0.04 -0.55 8.24 8.34 1ri7A1 VAL 103 HA 0.02 0.05 0.39 -0.75 4.13 3.83 1ri7A1 VAL 103 HB -0.05 0.00 0.06 -0.04 2.12 2.08 1ri7A1 VAL 103 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.75 1ri7A1 VAL 103 HG23 -0.06 0.07 -0.03 -0.04 0.95 0.89 1ri7A1 ALA 104 H 0.04 0.78 -0.17 -0.55 8.40 8.50 1ri7A1 ALA 104 HA 0.04 -0.01 0.33 -0.75 4.34 3.95 1ri7A1 ALA 104 HB3 0.06 -0.01 0.01 -0.04 1.41 1.42 1ri7A1 SER 105 H 0.03 0.50 -0.27 -0.55 8.46 8.17 1ri7A1 SER 105 HA 0.01 0.02 0.44 -0.75 4.49 4.21 1ri7A1 SER 105 HB2 0.02 0.17 0.18 -0.04 3.95 4.28 1ri7A1 SER 105 HB3 0.02 0.05 0.16 -0.04 3.93 4.11 1ri7A1 ASN 106 H 0.04 0.54 -0.05 -0.55 8.53 8.51 1ri7A1 ASN 106 HA 0.04 -0.02 0.36 -0.75 4.76 4.39 1ri7A1 ASN 106 HB2 0.05 0.06 0.15 -0.04 2.88 3.11 1ri7A1 ASN 106 HB3 0.08 0.11 0.14 -0.04 2.79 3.08 1ri7A1 ASN 106 HD21 0.07 -0.01 -0.00 -0.04 7.03 7.05 1ri7A1 ASN 106 HD22 0.05 0.00 0.03 -0.04 7.74 7.77 1ri7A1 LEU 107 H 0.09 0.46 -0.23 -0.55 8.37 8.14 1ri7A1 LEU 107 HA 0.30 -0.02 0.42 -0.75 4.35 4.30 1ri7A1 LEU 107 HB2 0.06 0.09 0.03 -0.04 1.64 1.79 1ri7A1 LEU 107 HB3 0.08 -0.06 -0.02 -0.04 1.64 1.59 1ri7A1 LEU 107 HG 0.07 0.31 0.06 -0.04 1.64 2.04 1ri7A1 LEU 107 HD13 0.04 -0.04 -0.12 -0.04 0.93 0.77 1ri7A1 LEU 107 HD23 0.08 -0.03 -0.05 -0.04 0.89 0.85 1ri7A1 ALA 108 H 0.04 0.47 -0.19 -0.55 8.40 8.18 1ri7A1 ALA 108 HA 0.01 0.08 0.36 -0.75 4.34 4.03 1ri7A1 ALA 108 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 1ri7A1 LYS 109 H -0.02 0.30 -0.49 -0.55 8.42 7.66 1ri7A1 LYS 109 HA -0.10 -0.02 0.35 -0.75 4.32 3.80 1ri7A1 LYS 109 HB2 -0.45 0.15 0.13 -0.04 1.87 1.66 1ri7A1 LYS 109 HB3 -0.35 -0.11 0.01 -0.04 1.79 1.29 1ri7A1 LYS 109 HG2 -0.07 0.27 0.07 -0.04 1.46 1.69 1ri7A1 LYS 109 HG3 -0.13 -0.09 0.04 -0.04 1.46 1.23 1ri7A1 LYS 109 HD2 -0.10 -0.06 0.02 -0.04 1.69 1.50 1ri7A1 LYS 109 HD3 -0.07 0.02 -0.02 -0.04 1.68 1.57 1ri7A1 LYS 109 HE2 -0.03 0.04 -0.05 -0.04 2.99 2.90 1ri7A1 LYS 109 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.83 1ri7A1 TYR 110 H 0.06 0.26 -0.16 -0.55 8.29 7.90 1ri7A1 TYR 110 HA 0.08 0.08 0.53 -0.75 4.56 4.50 1ri7A1 TYR 110 HB2 0.10 0.07 0.17 -0.04 3.06 3.36 1ri7A1 TYR 110 HB3 0.26 -0.17 0.08 -0.04 2.98 3.10 1ri7A1 TYR 110 HD2 0.16 0.07 0.09 -0.04 7.15 7.44 1ri7A1 TYR 110 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 1ri7A1 PRO 111 HA -0.01 0.22 0.43 -0.51 4.44 4.57 1ri7A1 PRO 111 HB2 -0.01 -0.02 0.03 -0.04 2.28 2.24 1ri7A1 PRO 111 HB3 0.00 0.06 0.12 -0.04 2.02 2.17 1ri7A1 PRO 111 HG2 0.10 -0.06 0.06 -0.04 2.03 2.10 1ri7A1 PRO 111 HG3 0.06 0.02 0.09 -0.04 2.03 2.15 1ri7A1 PRO 111 HD2 0.16 -0.02 0.28 -0.04 3.68 4.06 1ri7A1 PRO 111 HD3 0.03 0.32 0.28 -0.04 3.65 4.24 1ri7A1 GLU 112 H 0.07 0.01 -0.33 -0.55 8.60 7.81 1ri7A1 GLU 112 HA -0.19 0.12 0.60 -0.75 4.29 4.07 1ri7A1 GLU 112 HB2 -0.45 -0.06 0.03 -0.04 2.09 1.56 1ri7A1 GLU 112 HB3 -0.38 0.09 0.09 -0.04 1.99 1.75 1ri7A1 GLU 112 HG2 0.19 -0.12 0.08 -0.04 2.34 2.45 1ri7A1 GLU 112 HG3 0.09 0.05 0.05 -0.04 2.34 2.48 1ri7A1 ILE 113 H -0.07 0.25 -0.29 -0.55 8.25 7.58 1ri7A1 ILE 113 HA -0.18 0.01 0.71 -0.75 4.18 3.97 1ri7A1 ILE 113 HB 0.02 0.34 0.19 -0.04 1.89 2.41 1ri7A1 ILE 113 HG12 -0.22 -0.07 -0.07 -0.04 1.49 1.09 1ri7A1 ILE 113 HG13 -0.26 -0.15 -0.02 -0.04 1.21 0.75 1ri7A1 ILE 113 HG23 -0.04 -0.04 -0.18 -0.04 0.93 0.63 1ri7A1 ILE 113 HD13 0.06 0.03 0.03 -0.04 0.88 0.97 1ri7A1 VAL 114 H -0.14 0.30 0.32 -0.55 8.24 8.18 1ri7A1 VAL 114 HA -0.09 0.15 0.47 -0.75 4.13 3.91 1ri7A1 VAL 114 HB -0.13 0.02 0.08 -0.04 2.12 2.04 1ri7A1 VAL 114 HG13 -0.07 -0.04 -0.16 -0.04 0.97 0.65 1ri7A1 VAL 114 HG23 -0.10 0.01 0.01 -0.04 0.95 0.82 1ri7A1 GLU 115 H -0.08 0.34 0.12 -0.55 8.60 8.44 1ri7A1 GLU 115 HA -0.19 0.20 0.76 -0.75 4.29 4.31 1ri7A1 GLU 115 HB2 0.07 -0.15 0.05 -0.04 2.09 2.02 1ri7A1 GLU 115 HB3 -0.16 0.01 -0.03 -0.04 1.99 1.76 1ri7A1 GLU 115 HG2 0.01 0.08 -0.03 -0.04 2.34 2.36 1ri7A1 GLU 115 HG3 -0.01 -0.00 -0.59 -0.04 2.34 1.70 1ri7A1 VAL 116 H -0.45 0.26 0.09 -0.55 8.24 7.59 1ri7A1 VAL 116 HA -0.06 0.18 0.90 -0.75 4.13 4.40 1ri7A1 VAL 116 HB -0.10 0.00 0.10 -0.04 2.12 2.08 1ri7A1 VAL 116 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.79 1ri7A1 VAL 116 HG23 -0.04 0.02 -0.29 -0.04 0.95 0.59 1ri7A1 TYR 117 H 0.14 0.55 0.27 -0.55 8.29 8.69 1ri7A1 TYR 117 HA 0.04 0.22 1.13 -0.75 4.56 5.20 1ri7A1 TYR 117 HB2 0.05 -0.09 0.04 -0.04 3.06 3.02 1ri7A1 TYR 117 HB3 0.03 0.08 -0.04 -0.04 2.98 3.02 1ri7A1 TYR 117 HD2 0.04 0.05 -0.06 -0.04 7.15 7.15 1ri7A1 TYR 117 HE2 0.04 0.00 -0.07 -0.04 6.85 6.78 1ri7A1 GLU 118 H 0.15 0.18 0.19 -0.55 8.60 8.57 1ri7A1 GLU 118 HA 0.17 0.24 0.88 -0.75 4.29 4.83 1ri7A1 GLU 118 HB2 0.09 -0.04 0.10 -0.04 2.09 2.20 1ri7A1 GLU 118 HB3 0.04 -0.02 0.14 -0.04 1.99 2.10 1ri7A1 GLU 118 HG2 -0.09 0.11 0.02 -0.04 2.34 2.34 1ri7A1 GLU 118 HG3 0.21 0.02 0.09 -0.04 2.34 2.61 1ri7A1 THR 119 H 0.12 0.71 0.21 -0.55 8.28 8.78 1ri7A1 THR 119 HA 0.04 0.15 0.97 -0.75 4.39 4.79 1ri7A1 THR 119 HB 0.03 -0.06 0.10 -0.04 4.32 4.35 1ri7A1 THR 119 HG23 0.06 -0.02 -0.39 -0.04 1.22 0.82 1ri7A1 THR 120 H 0.02 0.05 0.14 -0.55 8.28 7.94 1ri7A1 THR 120 HA 0.02 0.16 0.70 -0.75 4.39 4.51 1ri7A1 THR 120 HB 0.00 -0.07 0.15 -0.04 4.32 4.36 1ri7A1 THR 120 HG23 -0.01 0.00 0.01 -0.04 1.22 1.18 1ri7A1 GLY 121 H 0.01 0.07 0.12 -0.55 8.43 8.09 1ri7A1 GLY 121 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1ri7A1 GLY 121 HA3 0.04 0.16 0.80 -0.51 4.01 4.50 1ri7A1 ASP 122 H 0.03 0.08 0.12 -0.55 8.40 8.08 1ri7A1 ASP 122 HA -0.07 0.06 0.34 -0.75 4.63 4.20 1ri7A1 ASP 122 HB2 0.02 -0.02 0.04 -0.04 2.71 2.71 1ri7A1 ASP 122 HB3 -0.22 0.02 0.01 -0.04 2.70 2.47 1ri7A1 TYR 123 H 0.20 0.03 -0.26 -0.55 8.29 7.71 1ri7A1 TYR 123 HA 0.04 0.16 0.75 -0.75 4.56 4.76 1ri7A1 TYR 123 HB2 0.05 -0.00 -0.07 -0.04 3.06 2.99 1ri7A1 TYR 123 HB3 0.06 0.00 -0.06 -0.04 2.98 2.94 1ri7A1 TYR 123 HD2 0.03 -0.05 -0.34 -0.04 7.15 6.75 1ri7A1 TYR 123 HE2 -0.00 0.00 -0.23 -0.04 6.85 6.58 1ri7A1 ASP 124 H 0.21 0.38 0.29 -0.55 8.40 8.73 1ri7A1 ASP 124 HA 0.18 0.36 0.84 -0.75 4.63 5.25 1ri7A1 ASP 124 HB2 0.16 -0.02 0.20 -0.04 2.71 3.01 1ri7A1 ASP 124 HB3 0.58 -0.04 0.15 -0.04 2.70 3.34 1ri7A1 MET 125 H 0.19 0.28 0.27 -0.55 8.47 8.65 1ri7A1 MET 125 HA 0.17 0.35 1.00 -0.75 4.52 5.29 1ri7A1 MET 125 HB2 0.10 -0.09 0.00 -0.04 2.15 2.13 1ri7A1 MET 125 HB3 0.12 0.05 -0.00 -0.04 2.03 2.16 1ri7A1 MET 125 HG2 0.25 0.12 -0.08 -0.04 2.63 2.88 1ri7A1 MET 125 HG3 0.14 -0.11 -0.38 -0.04 2.56 2.18 1ri7A1 MET 125 HE3 0.16 -0.00 -0.15 -0.04 2.10 2.07 1ri7A1 VAL 126 H 0.18 0.56 0.28 -0.55 8.24 8.72 1ri7A1 VAL 126 HA 0.10 0.15 0.90 -0.75 4.13 4.53 1ri7A1 VAL 126 HB 0.22 -0.02 0.07 -0.04 2.12 2.34 1ri7A1 VAL 126 HG13 0.15 -0.01 -0.18 -0.04 0.97 0.89 1ri7A1 VAL 126 HG23 0.04 0.00 -0.18 -0.04 0.95 0.77 1ri7A1 VAL 127 H 0.12 0.45 0.24 -0.55 8.24 8.49 1ri7A1 VAL 127 HA 0.07 0.36 1.07 -0.75 4.13 4.87 1ri7A1 VAL 127 HB 0.03 -0.07 0.17 -0.04 2.12 2.21 1ri7A1 VAL 127 HG13 -0.04 0.02 -0.21 -0.04 0.97 0.70 1ri7A1 VAL 127 HG23 0.04 -0.00 -0.14 -0.04 0.95 0.80 1ri7A1 LYS 128 H 0.02 0.56 0.27 -0.55 8.42 8.71 1ri7A1 LYS 128 HA -0.26 0.20 0.94 -0.75 4.32 4.44 1ri7A1 LYS 128 HB2 0.06 -0.01 0.00 -0.04 1.87 1.88 1ri7A1 LYS 128 HB3 -0.02 -0.06 0.18 -0.04 1.79 1.84 1ri7A1 LYS 128 HG2 -0.10 0.01 -0.10 -0.04 1.46 1.24 1ri7A1 LYS 128 HG3 -0.23 0.05 -0.21 -0.04 1.46 1.04 1ri7A1 LYS 128 HD2 -0.33 -0.01 -0.07 -0.04 1.69 1.24 1ri7A1 LYS 128 HD3 -0.97 0.01 -0.05 -0.04 1.68 0.64 1ri7A1 LYS 128 HE2 0.15 -0.02 -0.07 -0.04 2.99 3.01 1ri7A1 LYS 128 HE3 0.17 -0.01 -0.07 -0.04 2.99 3.03 1ri7A1 ILE 129 H -0.24 0.71 0.38 -0.55 8.25 8.54 1ri7A1 ILE 129 HA -0.21 0.28 1.20 -0.75 4.18 4.69 1ri7A1 ILE 129 HB -0.22 -0.00 -0.25 -0.04 1.89 1.38 1ri7A1 ILE 129 HG12 -0.33 -0.05 -0.46 -0.04 1.49 0.61 1ri7A1 ILE 129 HG13 -0.46 0.11 -0.32 -0.04 1.21 0.50 1ri7A1 ILE 129 HG23 -0.15 0.01 -0.15 -0.04 0.93 0.59 1ri7A1 ILE 129 HD13 -0.86 -0.02 -0.18 -0.04 0.88 -0.22 1ri7A1 ARG 130 H -0.22 0.76 0.33 -0.55 8.46 8.79 1ri7A1 ARG 130 HA -0.08 0.25 1.10 -0.75 4.34 4.86 1ri7A1 ARG 130 HB2 -0.25 0.06 0.23 -0.04 1.90 1.89 1ri7A1 ARG 130 HB3 -0.11 0.03 0.11 -0.04 1.80 1.78 1ri7A1 ARG 130 HG2 -0.10 0.05 0.08 -0.04 1.67 1.66 1ri7A1 ARG 130 HG3 -0.16 -0.11 -0.22 -0.04 1.67 1.14 1ri7A1 ARG 130 HD2 -0.18 0.04 0.02 -0.04 3.22 3.06 1ri7A1 ARG 130 HD3 -0.13 -0.00 0.03 -0.04 3.22 3.08 1ri7A1 THR 131 H 0.06 0.40 0.13 -0.55 8.28 8.32 1ri7A1 THR 131 HA 0.25 0.22 0.82 -0.75 4.39 4.92 1ri7A1 THR 131 HB 0.10 -0.29 0.10 -0.04 4.32 4.18 1ri7A1 THR 131 HG23 -0.01 0.01 -0.38 -0.04 1.22 0.80 1ri7A1 LYS 132 H 0.01 0.01 0.19 -0.55 8.42 8.08 1ri7A1 LYS 132 HA -0.19 0.25 1.05 -0.75 4.32 4.68 1ri7A1 LYS 132 HB2 -0.12 -0.15 0.19 -0.04 1.87 1.75 1ri7A1 LYS 132 HB3 -0.16 0.03 0.12 -0.04 1.79 1.74 1ri7A1 LYS 132 HG2 -0.59 0.28 -0.06 -0.04 1.46 1.04 1ri7A1 LYS 132 HG3 -0.97 -0.09 -0.18 -0.04 1.46 0.18 1ri7A1 LYS 132 HD2 -0.20 -0.02 0.04 -0.04 1.69 1.47 1ri7A1 LYS 132 HD3 -0.38 0.10 -0.00 -0.04 1.68 1.35 1ri7A1 LYS 132 HE2 -0.06 -0.01 0.02 -0.04 2.99 2.90 1ri7A1 LYS 132 HE3 -0.07 -0.11 0.05 -0.04 2.99 2.82 1ri7A1 ASN 133 H -0.00 -0.07 0.14 -0.55 8.53 8.05 1ri7A1 ASN 133 HA -0.02 0.37 0.86 -0.75 4.76 5.22 1ri7A1 ASN 133 HB2 -0.00 -0.37 0.13 -0.04 2.88 2.60 1ri7A1 ASN 133 HB3 -0.01 0.10 0.20 -0.04 2.79 3.04 1ri7A1 ASN 133 HD21 -0.04 0.08 -0.07 -0.04 7.03 6.96 1ri7A1 ASN 133 HD22 -0.03 0.08 -0.03 -0.04 7.74 7.72 1ri7A1 SER 134 H -0.00 0.23 0.17 -0.55 8.46 8.31 1ri7A1 SER 134 HA 0.01 0.19 0.61 -0.75 4.49 4.54 1ri7A1 SER 134 HB2 -0.00 0.04 0.01 -0.04 3.95 3.96 1ri7A1 SER 134 HB3 -0.00 0.07 0.07 -0.04 3.93 4.03 1ri7A1 GLU 135 H 0.00 0.06 0.02 -0.55 8.60 8.14 1ri7A1 GLU 135 HA 0.00 0.20 0.55 -0.75 4.29 4.30 1ri7A1 GLU 135 HB2 -0.00 0.03 0.10 -0.04 2.09 2.18 1ri7A1 GLU 135 HB3 -0.00 0.01 0.03 -0.04 1.99 1.99 1ri7A1 GLU 135 HG2 -0.01 0.00 -0.06 -0.04 2.34 2.23 1ri7A1 GLU 135 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 1ri7A1 GLU 136 H 0.03 0.02 -0.17 -0.55 8.60 7.93 1ri7A1 GLU 136 HA 0.03 0.15 0.39 -0.75 4.29 4.10 1ri7A1 GLU 136 HB2 0.06 0.06 0.11 -0.04 2.09 2.28 1ri7A1 GLU 136 HB3 0.09 -0.12 0.09 -0.04 1.99 2.01 1ri7A1 GLU 136 HG2 0.39 0.06 -0.21 -0.04 2.34 2.54 1ri7A1 GLU 136 HG3 0.22 0.06 0.04 -0.04 2.34 2.61 1ri7A1 LEU 137 H 0.07 0.12 -0.51 -0.55 8.37 7.50 1ri7A1 LEU 137 HA 0.15 0.09 0.27 -0.75 4.35 4.11 1ri7A1 LEU 137 HB2 0.02 0.05 -0.01 -0.04 1.64 1.66 1ri7A1 LEU 137 HB3 0.02 0.08 0.06 -0.04 1.64 1.76 1ri7A1 LEU 137 HG 0.01 0.01 -0.31 -0.04 1.64 1.31 1ri7A1 LEU 137 HD13 -0.02 -0.00 -0.14 -0.04 0.93 0.73 1ri7A1 LEU 137 HD23 -0.02 -0.00 -0.12 -0.04 0.89 0.71 1ri7A1 ASN 138 H 0.03 0.34 -0.34 -0.55 8.53 8.02 1ri7A1 ASN 138 HA 0.02 0.03 0.38 -0.75 4.76 4.42 1ri7A1 ASN 138 HB2 0.01 0.09 0.16 -0.04 2.88 3.10 1ri7A1 ASN 138 HB3 -0.00 0.09 0.11 -0.04 2.79 2.95 1ri7A1 ASN 138 HD21 -0.00 0.01 -0.04 -0.04 7.03 6.96 1ri7A1 ASN 138 HD22 -0.01 0.01 -0.09 -0.04 7.74 7.61 1ri7A1 ASN 139 H 0.00 0.49 -0.27 -0.55 8.53 8.21 1ri7A1 ASN 139 HA -0.07 0.03 0.42 -0.75 4.76 4.38 1ri7A1 ASN 139 HB2 -0.13 0.16 0.20 -0.04 2.88 3.07 1ri7A1 ASN 139 HB3 -0.26 -0.01 -0.03 -0.04 2.79 2.45 1ri7A1 ASN 139 HD21 -0.05 -0.03 -0.06 -0.04 7.03 6.85 1ri7A1 ASN 139 HD22 -0.09 -0.02 -0.01 -0.04 7.74 7.58 1ri7A1 PHE 140 H 0.10 0.50 -0.17 -0.55 8.34 8.21 1ri7A1 PHE 140 HA -0.17 0.04 0.41 -0.75 4.62 4.15 1ri7A1 PHE 140 HB2 -0.08 0.09 0.10 -0.04 3.15 3.23 1ri7A1 PHE 140 HB3 -0.12 -0.02 -0.07 -0.04 3.06 2.81 1ri7A1 PHE 140 HD2 -0.23 0.08 -0.07 -0.04 7.28 7.02 1ri7A1 PHE 140 HE2 -0.38 -0.02 -0.02 -0.04 7.38 6.92 1ri7A1 PHE 140 HZ 0.03 -0.02 -0.00 -0.04 7.32 7.29 1ri7A1 LEU 141 H 0.07 0.40 -0.35 -0.55 8.37 7.94 1ri7A1 LEU 141 HA 0.03 0.01 0.38 -0.75 4.35 4.02 1ri7A1 LEU 141 HB2 0.02 0.09 0.16 -0.04 1.64 1.87 1ri7A1 LEU 141 HB3 0.01 -0.03 -0.06 -0.04 1.64 1.52 1ri7A1 LEU 141 HG 0.02 0.07 -0.08 -0.04 1.64 1.61 1ri7A1 LEU 141 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.75 1ri7A1 LEU 141 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 1ri7A1 ASP 142 H -0.01 0.57 -0.13 -0.55 8.40 8.29 1ri7A1 ASP 142 HA -0.01 0.01 0.38 -0.75 4.63 4.26 1ri7A1 ASP 142 HB2 -0.05 0.10 0.17 -0.04 2.71 2.90 1ri7A1 ASP 142 HB3 -0.03 -0.02 -0.02 -0.04 2.70 2.59 1ri7A1 LEU 143 H -0.07 0.52 -0.21 -0.55 8.37 8.06 1ri7A1 LEU 143 HA -0.04 0.04 0.36 -0.75 4.35 3.96 1ri7A1 LEU 143 HB2 -0.18 0.05 0.09 -0.04 1.64 1.56 1ri7A1 LEU 143 HB3 -0.14 0.05 0.13 -0.04 1.64 1.63 1ri7A1 LEU 143 HG -0.03 -0.01 -0.02 -0.04 1.64 1.54 1ri7A1 LEU 143 HD13 -0.21 -0.02 -0.04 -0.04 0.93 0.62 1ri7A1 LEU 143 HD23 0.01 0.00 -0.30 -0.04 0.89 0.56 1ri7A1 ILE 144 H -0.00 0.72 -0.06 -0.55 8.25 8.36 1ri7A1 ILE 144 HA 0.03 0.02 0.34 -0.75 4.18 3.81 1ri7A1 ILE 144 HB 0.03 0.03 0.08 -0.04 1.89 1.99 1ri7A1 ILE 144 HG12 0.04 -0.04 -0.02 -0.04 1.49 1.43 1ri7A1 ILE 144 HG13 0.04 0.13 0.09 -0.04 1.21 1.43 1ri7A1 ILE 144 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.70 1ri7A1 ILE 144 HD13 0.03 -0.04 -0.15 -0.04 0.88 0.68 1ri7A1 GLY 145 H 0.01 0.63 -0.22 -0.55 8.43 8.30 1ri7A1 GLY 145 HA2 0.02 -0.04 0.36 -0.51 4.01 3.84 1ri7A1 GLY 145 HA3 0.02 -0.00 0.26 -0.51 4.01 3.77 1ri7A1 SER 146 H 0.00 0.33 -0.58 -0.55 8.46 7.66 1ri7A1 SER 146 HA 0.00 0.08 0.65 -0.75 4.49 4.47 1ri7A1 SER 146 HB2 -0.00 0.11 0.13 -0.04 3.95 4.14 1ri7A1 SER 146 HB3 0.00 -0.12 0.15 -0.04 3.93 3.92 1ri7A1 ILE 147 H 0.01 0.35 -0.46 -0.55 8.25 7.60 1ri7A1 ILE 147 HA 0.02 0.08 0.63 -0.75 4.18 4.16 1ri7A1 ILE 147 HB 0.02 0.10 0.14 -0.04 1.89 2.11 1ri7A1 ILE 147 HG12 0.05 -0.03 -0.04 -0.04 1.49 1.42 1ri7A1 ILE 147 HG13 0.03 0.28 0.05 -0.04 1.21 1.53 1ri7A1 ILE 147 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.79 1ri7A1 ILE 147 HD13 0.07 -0.04 -0.06 -0.04 0.88 0.81 1ri7A1 PRO 148 HA -0.00 0.06 0.52 -0.51 4.44 4.51 1ri7A1 PRO 148 HB2 0.00 -0.03 0.12 -0.04 2.28 2.33 1ri7A1 PRO 148 HB3 0.00 0.01 0.08 -0.04 2.02 2.06 1ri7A1 PRO 148 HG2 0.01 -0.00 0.10 -0.04 2.03 2.09 1ri7A1 PRO 148 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 1ri7A1 PRO 148 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 1ri7A1 PRO 148 HD3 0.01 0.25 0.30 -0.04 3.65 4.17 1ri7A1 GLY 149 H -0.01 0.24 0.13 -0.55 8.43 8.24 1ri7A1 GLY 149 HA2 -0.03 -0.04 0.34 -0.51 4.01 3.77 1ri7A1 GLY 149 HA3 -0.05 0.17 0.83 -0.51 4.01 4.45 1ri7A1 VAL 150 H -0.02 0.42 -0.32 -0.55 8.24 7.78 1ri7A1 VAL 150 HA -0.03 0.06 0.61 -0.75 4.13 4.01 1ri7A1 VAL 150 HB 0.00 0.26 0.19 -0.04 2.12 2.54 1ri7A1 VAL 150 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.78 1ri7A1 VAL 150 HG23 -0.00 -0.01 -0.06 -0.04 0.95 0.84 1ri7A1 GLU 151 H -0.00 0.68 0.41 -0.55 8.60 9.14 1ri7A1 GLU 151 HA 0.01 0.23 0.93 -0.75 4.29 4.70 1ri7A1 GLU 151 HB2 0.00 -0.04 0.14 -0.04 2.09 2.15 1ri7A1 GLU 151 HB3 -0.00 -0.02 -0.01 -0.04 1.99 1.91 1ri7A1 GLU 151 HG2 -0.02 0.03 -0.14 -0.04 2.34 2.17 1ri7A1 GLU 151 HG3 0.00 -0.01 -0.21 -0.04 2.34 2.08 1ri7A1 GLY 152 H 0.05 0.18 0.06 -0.55 8.43 8.18 1ri7A1 GLY 152 HA2 0.07 0.05 0.39 -0.51 4.01 4.01 1ri7A1 GLY 152 HA3 0.08 0.11 0.53 -0.51 4.01 4.22 1ri7A1 THR 153 H 0.11 0.26 0.22 -0.55 8.28 8.32 1ri7A1 THR 153 HA 0.13 0.42 1.11 -0.75 4.39 5.29 1ri7A1 THR 153 HB 0.03 0.01 -0.01 -0.04 4.32 4.31 1ri7A1 THR 153 HG23 0.05 0.00 -0.27 -0.04 1.22 0.96 1ri7A1 HIS 154 H -0.05 0.52 0.31 -0.55 8.41 8.65 1ri7A1 HIS 154 HA -0.01 0.14 0.90 -0.75 4.63 4.91 1ri7A1 HIS 154 HB2 -0.02 0.04 -0.09 -0.04 3.26 3.16 1ri7A1 HIS 154 HB3 -0.54 -0.07 0.11 -0.04 3.20 2.65 1ri7A1 HIS 154 HD2 -0.15 -0.06 -0.14 -0.04 6.97 6.58 1ri7A1 HIS 154 HE1 0.02 -0.02 0.03 -0.04 7.75 7.73 1ri7A1 THR 155 H -0.27 0.16 0.14 -0.55 8.28 7.77 1ri7A1 THR 155 HA -0.16 0.22 0.87 -0.75 4.39 4.56 1ri7A1 THR 155 HB -0.13 -0.00 0.11 -0.04 4.32 4.26 1ri7A1 THR 155 HG23 -0.07 -0.01 -0.15 -0.04 1.22 0.95 1ri7A1 MET 156 H -0.07 0.65 0.24 -0.55 8.47 8.73 1ri7A1 MET 156 HA -0.08 0.14 0.83 -0.75 4.52 4.66 1ri7A1 MET 156 HB2 0.10 -0.03 0.21 -0.04 2.15 2.37 1ri7A1 MET 156 HB3 0.05 0.01 0.06 -0.04 2.03 2.12 1ri7A1 MET 156 HG2 -0.09 0.11 -0.13 -0.04 2.63 2.48 1ri7A1 MET 156 HG3 -0.12 0.00 -0.34 -0.04 2.56 2.07 1ri7A1 MET 156 HE3 -0.07 -0.00 -0.08 -0.04 2.10 1.90 1ri7A1 ILE 157 H -0.02 0.16 0.04 -0.55 8.25 7.87 1ri7A1 ILE 157 HA -0.01 0.07 0.75 -0.75 4.18 4.23 1ri7A1 ILE 157 HB -0.01 -0.01 0.08 -0.04 1.89 1.91 1ri7A1 ILE 157 HG12 -0.03 0.01 -0.05 -0.04 1.49 1.38 1ri7A1 ILE 157 HG13 -0.03 -0.07 -0.06 -0.04 1.21 1.00 1ri7A1 ILE 157 HG23 -0.01 0.03 -0.15 -0.04 0.93 0.75 1ri7A1 ILE 157 HD13 -0.02 0.00 -0.03 -0.04 0.88 0.79 1ri7A1 VAL 158 H -0.02 0.65 0.42 -0.55 8.24 8.75 1ri7A1 VAL 158 HA 0.07 0.01 0.57 -0.75 4.13 4.03 1ri7A1 VAL 158 HB -0.03 0.08 0.12 -0.04 2.12 2.25 1ri7A1 VAL 158 HG13 0.02 0.00 -0.31 -0.04 0.97 0.64 1ri7A1 VAL 158 HG23 0.04 -0.01 -0.09 -0.04 0.95 0.85 1ri7A1 LEU 159 H 0.03 0.14 0.24 -0.55 8.37 8.24 1ri7A1 LEU 159 HA -0.00 0.13 0.63 -0.75 4.35 4.36 1ri7A1 LEU 159 HB2 0.02 -0.03 0.14 -0.04 1.64 1.73 1ri7A1 LEU 159 HB3 0.00 -0.00 0.06 -0.04 1.64 1.66 1ri7A1 LEU 159 HG 0.02 0.14 0.02 -0.04 1.64 1.78 1ri7A1 LEU 159 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 1ri7A1 LEU 159 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.83 1ri7A1 LYS 160 H -0.00 0.12 0.07 -0.55 8.42 8.05 1ri7A1 LYS 160 HA -0.07 0.17 0.62 -0.75 4.32 4.28 1ri7A1 LYS 160 HB2 -0.09 0.08 -0.26 -0.04 1.87 1.56 1ri7A1 LYS 160 HB3 -0.18 -0.05 -0.06 -0.04 1.79 1.46 1ri7A1 LYS 160 HG2 -0.43 0.02 -0.43 -0.04 1.46 0.59 1ri7A1 LYS 160 HG3 -0.16 0.03 0.01 -0.04 1.46 1.30 1ri7A1 LYS 160 HD2 -0.12 -0.00 -0.07 -0.04 1.69 1.46 1ri7A1 LYS 160 HD3 -0.52 -0.04 -0.12 -0.04 1.68 0.96 1ri7A1 LYS 160 HE2 -0.25 0.06 -0.09 -0.04 2.99 2.67 1ri7A1 LYS 160 HE3 -0.11 0.01 -0.03 -0.04 2.99 2.82 1ri7A1 THR 161 H -0.09 0.24 0.05 -0.55 8.28 7.93 1ri7A1 THR 161 HA 0.00 0.12 0.78 -0.75 4.39 4.54 1ri7A1 THR 161 HB -0.03 0.03 0.11 -0.04 4.32 4.38 1ri7A1 THR 161 HG23 0.02 0.02 -0.26 -0.04 1.22 0.95 1ri7A1 HIS 162 H 0.09 0.19 0.11 -0.55 8.41 8.26 1ri7A1 HIS 162 HA 0.01 0.15 0.65 -0.75 4.63 4.69 1ri7A1 HIS 162 HB2 0.01 0.00 0.09 -0.04 3.26 3.32 1ri7A1 HIS 162 HB3 0.01 0.02 0.02 -0.04 3.20 3.20 1ri7A1 HIS 162 HD2 0.01 0.01 0.00 -0.04 6.97 6.95 1ri7A1 HIS 162 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.66 1ri7A1 LYS 163 H 0.08 0.13 -0.03 -0.55 8.42 8.04 1ri7A1 LYS 163 HA 0.04 0.10 0.42 -0.75 4.32 4.13 1ri7A1 LYS 163 HB2 0.05 0.16 -0.11 -0.04 1.87 1.93 1ri7A1 LYS 163 HB3 0.05 -0.05 -0.06 -0.04 1.79 1.69 1ri7A1 LYS 163 HG2 0.03 -0.04 -0.32 -0.04 1.46 1.09 1ri7A1 LYS 163 HG3 0.02 0.00 -0.03 -0.04 1.46 1.42 1ri7A1 LYS 163 HD2 0.02 0.02 -0.04 -0.04 1.69 1.65 1ri7A1 LYS 163 HD3 0.02 -0.02 -0.08 -0.04 1.68 1.56 1ri7A1 LYS 163 HE2 0.01 -0.00 -0.09 -0.04 2.99 2.87 1ri7A1 LYS 163 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 1ri7A1 GLU 164 H 0.02 0.25 -0.02 -0.55 8.60 8.31 1ri7A1 GLU 164 HA 0.03 0.12 0.66 -0.75 4.29 4.36 1ri7A1 GLU 164 HB2 0.03 -0.02 -0.28 -0.04 2.09 1.77 1ri7A1 GLU 164 HB3 0.01 0.00 0.06 -0.04 1.99 2.03 1ri7A1 GLU 164 HG2 0.02 0.02 -0.20 -0.04 2.34 2.13 1ri7A1 GLU 164 HG3 0.03 0.03 0.01 -0.04 2.34 2.38 1ri7A1 THR 165 H 0.02 0.31 0.13 -0.55 8.28 8.19 1ri7A1 THR 165 HA 0.01 0.20 0.78 -0.75 4.39 4.62 1ri7A1 THR 165 HB 0.01 0.08 -0.05 -0.04 4.32 4.32 1ri7A1 THR 165 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 1ri7A1 THR 166 H -0.00 0.18 0.14 -0.55 8.28 8.05 1ri7A1 THR 166 HA 0.00 0.20 0.74 -0.75 4.39 4.59 1ri7A1 THR 166 HB -0.01 0.02 0.11 -0.04 4.32 4.40 1ri7A1 THR 166 HG23 -0.00 0.00 -0.10 -0.04 1.22 1.08 1ri7A1 GLU 167 H -0.00 -0.04 -0.09 -0.55 8.60 7.92 1ri7A1 GLU 167 HA -0.02 0.09 0.59 -0.75 4.29 4.20 1ri7A1 GLU 167 HB2 -0.00 -0.06 0.05 -0.04 2.09 2.04 1ri7A1 GLU 167 HB3 -0.01 0.12 -0.12 -0.04 1.99 1.94 1ri7A1 GLU 167 HG2 -0.02 -0.01 -0.13 -0.04 2.34 2.14 1ri7A1 GLU 167 HG3 -0.01 -0.11 -0.04 -0.04 2.34 2.14 1ri7A1 LEU 168 H -0.02 0.11 0.16 -0.55 8.37 8.08 1ri7A1 LEU 168 HA -0.01 0.11 0.50 -0.75 4.35 4.20 1ri7A1 LEU 168 HB2 -0.01 -0.01 0.01 -0.04 1.64 1.58 1ri7A1 LEU 168 HB3 -0.01 0.03 0.08 -0.04 1.64 1.70 1ri7A1 LEU 168 HG -0.02 0.03 0.09 -0.04 1.64 1.70 1ri7A1 LEU 168 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 1ri7A1 LEU 168 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.74 1ri7A1 PRO 169 HA -0.01 0.04 0.39 -0.51 4.44 4.35 1ri7A1 PRO 169 HB2 -0.01 0.00 -0.00 -0.04 2.28 2.24 1ri7A1 PRO 169 HB3 -0.01 0.00 0.06 -0.04 2.02 2.04 1ri7A1 PRO 169 HG2 -0.01 0.03 0.06 -0.04 2.03 2.06 1ri7A1 PRO 169 HG3 -0.01 0.06 0.05 -0.04 2.03 2.10 1ri7A1 PRO 169 HD2 -0.01 0.09 0.17 -0.04 3.68 3.89 1ri7A1 PRO 169 HD3 -0.01 0.16 0.21 -0.04 3.65 3.97 1ri7A1 ILE 170 H -0.00 0.15 0.06 -0.55 8.25 7.91 1ri7A1 ILE 170 HA -0.01 0.19 0.51 -0.75 4.18 4.12 1ri7A1 ILE 170 HB -0.00 -0.00 0.03 -0.04 1.89 1.88 1ri7A1 ILE 170 HG12 -0.01 0.12 -0.54 -0.04 1.49 1.02 1ri7A1 ILE 170 HG13 -0.01 -0.05 -0.14 -0.04 1.21 0.98 1ri7A1 ILE 170 HG23 -0.00 0.02 0.01 -0.04 0.93 0.91 1ri7A1 ILE 170 HD13 -0.01 0.04 -0.12 -0.04 0.88 0.75