============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 12 1.000 2.835 43.379 92.203 -99.200 -91.000 TYR 21 0.840 -2.296 31.180 85.577 -99.200 -91.000 TYR 42 0.840 4.392 28.499 95.371 -99.200 -91.000 TYR 50 0.840 8.023 24.797 97.609 -99.200 -91.000 TYR 51 0.840 9.267 16.715 95.922 -99.200 -91.000 PHE 74 1.000 4.210 25.723 102.260 -99.200 -91.000 PHE 77 1.000 6.982 15.857 100.917 -99.200 -91.000 PHE 78 1.000 12.787 22.691 99.964 -99.200 -91.000 TYR 84 0.840 14.942 22.906 84.410 -99.200 -91.000 HIS 87 0.900 12.722 9.564 83.879 -99.200 -91.000 PHE 94 1.000 4.343 17.778 92.715 -99.200 -91.000 PHE 101 1.000 12.642 35.565 87.715 -99.200 -91.000 PHE 103 1.000 11.047 24.940 80.649 -99.200 -91.000 HIS 104 0.900 16.777 31.189 82.091 -99.200 -91.000 TYR 105 0.840 19.688 28.764 84.106 -99.200 -91.000 PHE 107 1.000 14.016 26.418 75.969 -99.200 -91.000 HIS 123 0.900 7.426 14.532 87.695 -99.200 -91.000 TYR 129 0.840 -3.792 26.730 84.621 -99.200 -91.000 PHE 130 1.000 6.492 24.867 82.977 -99.200 -91.000 TYR 144 0.840 23.701 42.125 68.662 -99.200 -91.000 PHE 153 1.000 19.918 49.439 88.617 -99.200 -91.000 TYR 154 0.840 20.831 44.834 81.223 -99.200 -91.000 TYR 172 0.840 21.259 35.626 77.247 -99.200 -91.000 PHE 174 1.000 21.125 38.784 83.388 -99.200 -91.000 TYR 186 0.840 22.462 26.813 77.934 -99.200 -91.000 PHE 187 1.000 19.241 34.720 72.968 -99.200 -91.000 PHE 190 1.000 6.773 31.574 73.567 -99.200 -91.000 PHE 197 1.000 6.128 22.622 77.822 -99.200 -91.000 PHE 210 1.000 9.229 39.053 84.905 -99.200 -91.000 PHE 213 1.000 1.533 39.092 85.333 -99.200 -91.000 TYR 214 0.840 5.700 46.737 88.438 -99.200 -91.000 TYR 244 0.840 14.584 37.966 83.770 -99.200 -91.000 PHE 249 1.000 3.758 26.307 76.994 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ri3A1 SER 41 HA 0.03 0.01 0.20 -0.75 4.49 3.98 1ri3A1 SER 41 HB2 0.02 0.05 0.06 -0.04 3.95 4.04 1ri3A1 SER 41 HB3 0.03 -0.02 0.04 -0.04 3.93 3.93 1ri3A1 LYS 42 H 0.07 0.23 0.12 -0.55 8.42 8.29 1ri3A1 LYS 42 HA 0.12 0.15 0.66 -0.75 4.32 4.49 1ri3A1 LYS 42 HB2 0.11 0.02 0.09 -0.04 1.87 2.05 1ri3A1 LYS 42 HB3 0.17 -0.02 0.05 -0.04 1.79 1.94 1ri3A1 LYS 42 HG2 0.04 0.00 0.02 -0.04 1.46 1.49 1ri3A1 LYS 42 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 1ri3A1 LYS 42 HD2 0.01 -0.03 0.03 -0.04 1.69 1.67 1ri3A1 LYS 42 HD3 0.06 0.02 0.01 -0.04 1.68 1.72 1ri3A1 LYS 42 HE2 0.01 0.02 -0.02 -0.04 2.99 2.97 1ri3A1 LYS 42 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1ri3A1 THR 43 H 0.10 0.23 -0.03 -0.55 8.28 8.02 1ri3A1 THR 43 HA 0.04 0.13 0.76 -0.75 4.39 4.56 1ri3A1 THR 43 HB 0.03 -0.06 0.15 -0.04 4.32 4.40 1ri3A1 THR 43 HG23 0.21 0.06 -0.05 -0.04 1.22 1.40 1ri3A1 ILE 44 H 0.05 0.28 -0.68 -0.55 8.25 7.35 1ri3A1 ILE 44 HA 0.02 0.09 0.34 -0.75 4.18 3.87 1ri3A1 ILE 44 HB 0.03 0.08 0.04 -0.04 1.89 2.00 1ri3A1 ILE 44 HG12 0.02 0.06 -0.02 -0.04 1.49 1.50 1ri3A1 ILE 44 HG13 0.01 -0.05 -0.24 -0.04 1.21 0.89 1ri3A1 ILE 44 HG23 0.03 0.04 0.01 -0.04 0.93 0.96 1ri3A1 ILE 44 HD13 0.02 0.00 0.02 -0.04 0.88 0.88 1ri3A1 ASN 45 H -0.01 0.19 -0.12 -0.55 8.53 8.04 1ri3A1 ASN 45 HA -0.01 0.13 0.35 -0.75 4.76 4.48 1ri3A1 ASN 45 HB2 -0.07 -0.08 0.06 -0.04 2.88 2.74 1ri3A1 ASN 45 HB3 -0.05 0.09 0.01 -0.04 2.79 2.80 1ri3A1 ASN 45 HD21 0.02 0.06 0.05 -0.04 7.03 7.12 1ri3A1 ASN 45 HD22 0.01 -0.08 0.06 -0.04 7.74 7.69 1ri3A1 ILE 46 H -0.10 0.09 -0.37 -0.55 8.25 7.32 1ri3A1 ILE 46 HA -0.10 0.05 0.37 -0.75 4.18 3.75 1ri3A1 ILE 46 HB -0.09 0.15 0.09 -0.04 1.89 2.00 1ri3A1 ILE 46 HG12 -0.24 0.05 0.05 -0.04 1.49 1.31 1ri3A1 ILE 46 HG13 -0.35 -0.07 0.03 -0.04 1.21 0.79 1ri3A1 ILE 46 HG23 -0.05 0.00 -0.14 -0.04 0.93 0.70 1ri3A1 ILE 46 HD13 -0.44 -0.00 0.02 -0.04 0.88 0.41 1ri3A1 ARG 47 H -0.02 0.51 -0.14 -0.55 8.46 8.25 1ri3A1 ARG 47 HA -0.02 -0.01 0.38 -0.75 4.34 3.93 1ri3A1 ARG 47 HB2 0.01 0.12 0.17 -0.04 1.90 2.16 1ri3A1 ARG 47 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.74 1ri3A1 ARG 47 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.58 1ri3A1 ARG 47 HG3 -0.01 0.01 0.05 -0.04 1.67 1.68 1ri3A1 ARG 47 HD2 0.02 -0.01 -0.25 -0.04 3.22 2.94 1ri3A1 ARG 47 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.15 1ri3A1 ASN 48 H 0.01 0.67 -0.06 -0.55 8.53 8.60 1ri3A1 ASN 48 HA 0.06 0.01 0.33 -0.75 4.76 4.40 1ri3A1 ASN 48 HB2 0.01 0.08 0.07 -0.04 2.88 3.00 1ri3A1 ASN 48 HB3 0.03 -0.01 -0.11 -0.04 2.79 2.66 1ri3A1 ASN 48 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 1ri3A1 ASN 48 HD22 0.01 -0.06 -0.07 -0.04 7.74 7.58 1ri3A1 ALA 49 H -0.00 0.65 -0.23 -0.55 8.40 8.26 1ri3A1 ALA 49 HA 0.13 0.03 0.34 -0.75 4.34 4.08 1ri3A1 ALA 49 HB3 -0.20 0.02 0.06 -0.04 1.41 1.24 1ri3A1 ASN 50 H 0.06 0.71 -0.07 -0.55 8.53 8.67 1ri3A1 ASN 50 HA 0.21 -0.05 0.34 -0.75 4.76 4.51 1ri3A1 ASN 50 HB2 0.03 0.12 0.16 -0.04 2.88 3.15 1ri3A1 ASN 50 HB3 0.14 -0.08 -0.06 -0.04 2.79 2.75 1ri3A1 ASN 50 HD21 -0.11 -0.07 -0.11 -0.04 7.03 6.70 1ri3A1 ASN 50 HD22 -0.12 -0.01 -0.15 -0.04 7.74 7.42 1ri3A1 ASN 51 H 0.10 0.82 -0.05 -0.55 8.53 8.85 1ri3A1 ASN 51 HA 0.11 -0.05 0.39 -0.75 4.76 4.45 1ri3A1 ASN 51 HB2 0.10 0.13 0.10 -0.04 2.88 3.17 1ri3A1 ASN 51 HB3 0.08 -0.03 -0.03 -0.04 2.79 2.77 1ri3A1 ASN 51 HD21 0.04 -0.09 -0.07 -0.04 7.03 6.87 1ri3A1 ASN 51 HD22 0.06 0.09 -0.28 -0.04 7.74 7.57 1ri3A1 PHE 52 H 0.25 0.64 -0.27 -0.55 8.34 8.41 1ri3A1 PHE 52 HA 0.04 0.01 0.36 -0.75 4.62 4.27 1ri3A1 PHE 52 HB2 0.09 0.06 0.07 -0.04 3.15 3.32 1ri3A1 PHE 52 HB3 0.14 0.20 0.20 -0.04 3.06 3.56 1ri3A1 PHE 52 HD2 0.15 0.02 -0.10 -0.04 7.28 7.31 1ri3A1 PHE 52 HE2 -0.12 0.01 -0.18 -0.04 7.38 7.05 1ri3A1 PHE 52 HZ -0.14 0.08 -0.33 -0.04 7.32 6.89 1ri3A1 ILE 53 H 0.18 0.64 -0.07 -0.55 8.25 8.45 1ri3A1 ILE 53 HA -0.02 0.01 0.36 -0.75 4.18 3.78 1ri3A1 ILE 53 HB -0.16 0.13 0.14 -0.04 1.89 1.95 1ri3A1 ILE 53 HG12 0.19 -0.04 -0.05 -0.04 1.49 1.54 1ri3A1 ILE 53 HG13 0.36 0.05 -0.01 -0.04 1.21 1.56 1ri3A1 ILE 53 HG23 -0.80 -0.03 -0.17 -0.04 0.93 -0.12 1ri3A1 ILE 53 HD13 -0.15 -0.03 -0.15 -0.04 0.88 0.51 1ri3A1 LYS 54 H 0.01 0.60 -0.20 -0.55 8.42 8.27 1ri3A1 LYS 54 HA -0.08 -0.03 0.35 -0.75 4.32 3.80 1ri3A1 LYS 54 HB2 0.05 0.15 0.13 -0.04 1.87 2.16 1ri3A1 LYS 54 HB3 0.01 -0.07 -0.07 -0.04 1.79 1.62 1ri3A1 LYS 54 HG2 0.04 -0.11 -0.07 -0.04 1.46 1.29 1ri3A1 LYS 54 HG3 0.10 0.04 -0.02 -0.04 1.46 1.54 1ri3A1 LYS 54 HD2 0.80 -0.07 -0.14 -0.04 1.69 2.23 1ri3A1 LYS 54 HD3 0.24 0.06 -0.24 -0.04 1.68 1.71 1ri3A1 LYS 54 HE2 0.13 0.03 -0.11 -0.04 2.99 3.00 1ri3A1 LYS 54 HE3 0.25 -0.07 -0.12 -0.04 2.99 3.02 1ri3A1 ALA 55 H -0.06 0.79 -0.10 -0.55 8.40 8.48 1ri3A1 ALA 55 HA -0.12 -0.04 0.37 -0.75 4.34 3.79 1ri3A1 ALA 55 HB3 -0.07 0.03 0.09 -0.04 1.41 1.42 1ri3A1 CYS 56 H -0.27 0.65 -0.18 -0.55 8.50 8.16 1ri3A1 CYS 56 HA -0.19 0.04 0.43 -0.75 4.58 4.11 1ri3A1 CYS 56 HB2 -0.16 0.06 0.10 -0.04 2.97 2.94 1ri3A1 CYS 56 HB3 -0.27 -0.05 -0.02 -0.04 2.97 2.59 1ri3A1 LEU 57 H -0.00 0.60 -0.10 -0.55 8.37 8.33 1ri3A1 LEU 57 HA 0.16 0.00 0.33 -0.75 4.35 4.09 1ri3A1 LEU 57 HB2 -0.13 0.11 0.09 -0.04 1.64 1.67 1ri3A1 LEU 57 HB3 -0.08 0.05 0.05 -0.04 1.64 1.62 1ri3A1 LEU 57 HG -0.08 0.00 -0.16 -0.04 1.64 1.36 1ri3A1 LEU 57 HD13 -0.20 -0.01 -0.04 -0.04 0.93 0.64 1ri3A1 LEU 57 HD23 -0.22 -0.03 -0.12 -0.04 0.89 0.48 1ri3A1 ILE 58 H -0.08 0.61 -0.28 -0.55 8.25 7.95 1ri3A1 ILE 58 HA -0.02 -0.03 0.28 -0.75 4.18 3.65 1ri3A1 ILE 58 HB -0.20 0.16 0.07 -0.04 1.89 1.89 1ri3A1 ILE 58 HG12 -0.29 -0.08 -0.10 -0.04 1.49 0.98 1ri3A1 ILE 58 HG13 -0.16 0.09 -0.03 -0.04 1.21 1.07 1ri3A1 ILE 58 HG23 -0.30 -0.01 -0.29 -0.04 0.93 0.28 1ri3A1 ILE 58 HD13 -0.62 -0.04 -0.18 -0.04 0.88 -0.01 1ri3A1 ARG 59 H -0.08 0.43 -0.25 -0.55 8.46 8.00 1ri3A1 ARG 59 HA -0.06 0.03 0.39 -0.75 4.34 3.95 1ri3A1 ARG 59 HB2 -0.08 -0.01 0.12 -0.04 1.90 1.89 1ri3A1 ARG 59 HB3 -0.09 0.09 0.23 -0.04 1.80 1.98 1ri3A1 ARG 59 HG2 -0.09 0.03 -0.29 -0.04 1.67 1.28 1ri3A1 ARG 59 HG3 -0.06 -0.00 0.02 -0.04 1.67 1.59 1ri3A1 ARG 59 HD2 -0.07 -0.03 -0.02 -0.04 3.22 3.06 1ri3A1 ARG 59 HD3 -0.10 -0.03 -0.01 -0.04 3.22 3.04 1ri3A1 LEU 60 H -0.06 0.52 -0.17 -0.55 8.37 8.12 1ri3A1 LEU 60 HA -0.22 0.03 0.41 -0.75 4.35 3.82 1ri3A1 LEU 60 HB2 -0.10 0.08 0.08 -0.04 1.64 1.66 1ri3A1 LEU 60 HB3 -0.61 -0.06 -0.00 -0.04 1.64 0.93 1ri3A1 LEU 60 HG -0.09 0.10 0.01 -0.04 1.64 1.62 1ri3A1 LEU 60 HD13 0.11 -0.04 -0.09 -0.04 0.93 0.87 1ri3A1 LEU 60 HD23 -0.16 -0.01 -0.01 -0.04 0.89 0.67 1ri3A1 TYR 61 H 0.01 0.30 -0.36 -0.55 8.29 7.69 1ri3A1 TYR 61 HA -0.25 0.24 1.00 -0.75 4.56 4.79 1ri3A1 TYR 61 HB2 -0.16 -0.00 -0.00 -0.04 3.06 2.85 1ri3A1 TYR 61 HB3 -0.39 -0.05 0.12 -0.04 2.98 2.62 1ri3A1 TYR 61 HD2 -0.96 0.17 -0.04 -0.04 7.15 6.28 1ri3A1 TYR 61 HE2 -0.15 -0.04 -0.09 -0.04 6.85 6.53 1ri3A1 THR 62 H -0.02 0.39 -0.08 -0.55 8.28 8.02 1ri3A1 THR 62 HA 0.07 0.13 1.00 -0.75 4.39 4.84 1ri3A1 THR 62 HB 0.10 -0.08 0.01 -0.04 4.32 4.32 1ri3A1 THR 62 HG23 0.16 -0.04 -0.17 -0.04 1.22 1.12 1ri3A1 LYS 63 H 0.06 0.19 0.18 -0.55 8.42 8.29 1ri3A1 LYS 63 HA 0.02 0.17 0.68 -0.75 4.32 4.44 1ri3A1 LYS 63 HB2 0.02 -0.04 0.10 -0.04 1.87 1.91 1ri3A1 LYS 63 HB3 0.02 0.08 -0.19 -0.04 1.79 1.66 1ri3A1 LYS 63 HG2 0.06 -0.09 -0.04 -0.04 1.46 1.35 1ri3A1 LYS 63 HG3 0.04 0.15 -0.25 -0.04 1.46 1.36 1ri3A1 LYS 63 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.62 1ri3A1 LYS 63 HD3 0.04 0.02 -0.09 -0.04 1.68 1.62 1ri3A1 LYS 63 HE2 0.04 0.04 -0.06 -0.04 2.99 2.97 1ri3A1 LYS 63 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.94 1ri3A1 ARG 64 H 0.03 0.09 0.14 -0.55 8.46 8.16 1ri3A1 ARG 64 HA 0.05 0.27 0.38 -0.75 4.34 4.29 1ri3A1 ARG 64 HB2 0.03 -0.00 0.18 -0.04 1.90 2.06 1ri3A1 ARG 64 HB3 0.03 -0.05 0.09 -0.04 1.80 1.83 1ri3A1 ARG 64 HG2 0.04 -0.00 0.01 -0.04 1.67 1.68 1ri3A1 ARG 64 HG3 0.05 0.08 0.15 -0.04 1.67 1.90 1ri3A1 ARG 64 HD2 0.03 -0.02 0.04 -0.04 3.22 3.22 1ri3A1 ARG 64 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.17 1ri3A1 GLY 65 H 0.06 0.67 0.35 -0.55 8.43 8.97 1ri3A1 GLY 65 HA2 0.06 -0.00 0.41 -0.51 4.01 3.97 1ri3A1 GLY 65 HA3 0.05 0.07 0.48 -0.51 4.01 4.10 1ri3A1 ASP 66 H 0.06 0.31 -0.13 -0.55 8.40 8.10 1ri3A1 ASP 66 HA 0.06 0.10 0.58 -0.75 4.63 4.62 1ri3A1 ASP 66 HB2 0.07 0.39 0.22 -0.04 2.71 3.35 1ri3A1 ASP 66 HB3 0.09 -0.07 -0.04 -0.04 2.70 2.63 1ri3A1 SER 67 H 0.09 0.13 0.30 -0.55 8.46 8.44 1ri3A1 SER 67 HA 0.12 0.20 1.03 -0.75 4.49 5.08 1ri3A1 SER 67 HB2 0.04 0.08 0.19 -0.04 3.95 4.22 1ri3A1 SER 67 HB3 0.10 -0.21 0.30 -0.04 3.93 4.07 1ri3A1 VAL 68 H 0.06 0.69 0.35 -0.55 8.24 8.80 1ri3A1 VAL 68 HA 0.00 0.44 1.29 -0.75 4.13 5.11 1ri3A1 VAL 68 HB -0.43 -0.03 0.13 -0.04 2.12 1.74 1ri3A1 VAL 68 HG13 -0.43 -0.02 -0.25 -0.04 0.97 0.24 1ri3A1 VAL 68 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.72 1ri3A1 LEU 69 H -0.32 0.72 0.46 -0.55 8.37 8.69 1ri3A1 LEU 69 HA -0.82 0.17 0.96 -0.75 4.35 3.90 1ri3A1 LEU 69 HB2 -2.31 0.05 -0.00 -0.04 1.64 -0.66 1ri3A1 LEU 69 HB3 -0.59 -0.02 0.25 -0.04 1.64 1.24 1ri3A1 LEU 69 HG -0.45 -0.11 -0.22 -0.04 1.64 0.82 1ri3A1 LEU 69 HD13 -0.81 0.05 -0.05 -0.04 0.93 0.08 1ri3A1 LEU 69 HD23 -0.48 0.01 -0.06 -0.04 0.89 0.32 1ri3A1 ASP 70 H -0.54 0.69 0.19 -0.55 8.40 8.20 1ri3A1 ASP 70 HA -0.10 0.25 0.90 -0.75 4.63 4.92 1ri3A1 ASP 70 HB2 -0.53 0.02 -0.08 -0.04 2.71 2.07 1ri3A1 ASP 70 HB3 -0.24 -0.11 0.15 -0.04 2.70 2.46 1ri3A1 LEU 71 H 0.02 0.62 0.30 -0.55 8.37 8.77 1ri3A1 LEU 71 HA -0.03 0.10 0.83 -0.75 4.35 4.49 1ri3A1 LEU 71 HB2 0.24 -0.01 0.09 -0.04 1.64 1.92 1ri3A1 LEU 71 HB3 0.12 -0.08 -0.00 -0.04 1.64 1.63 1ri3A1 LEU 71 HG -0.07 0.10 -0.06 -0.04 1.64 1.56 1ri3A1 LEU 71 HD13 0.07 0.01 -0.08 -0.04 0.93 0.89 1ri3A1 LEU 71 HD23 -0.21 -0.01 -0.16 -0.04 0.89 0.47 1ri3A1 GLY 72 H 0.00 0.66 0.49 -0.55 8.43 9.04 1ri3A1 GLY 72 HA2 0.05 -0.14 0.49 -0.51 4.01 3.91 1ri3A1 GLY 72 HA3 0.19 0.08 0.57 -0.51 4.01 4.33 1ri3A1 CYS 73 H 0.12 0.31 -0.05 -0.55 8.50 8.33 1ri3A1 CYS 73 HA 0.21 0.11 0.13 -0.75 4.58 4.28 1ri3A1 CYS 73 HB2 0.40 -0.08 0.02 -0.04 2.97 3.27 1ri3A1 CYS 73 HB3 0.22 0.24 0.07 -0.04 2.97 3.46 1ri3A1 GLY 74 H 0.12 -0.04 -0.59 -0.55 8.43 7.37 1ri3A1 GLY 74 HA2 0.07 -0.03 0.24 -0.51 4.01 3.78 1ri3A1 GLY 74 HA3 0.11 0.08 0.39 -0.51 4.01 4.08 1ri3A1 LYS 75 H 0.07 0.14 0.14 -0.55 8.42 8.23 1ri3A1 LYS 75 HA -0.01 0.32 0.58 -0.75 4.32 4.46 1ri3A1 LYS 75 HB2 0.04 -0.00 0.05 -0.04 1.87 1.91 1ri3A1 LYS 75 HB3 0.00 0.06 0.09 -0.04 1.79 1.90 1ri3A1 LYS 75 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 1ri3A1 LYS 75 HG3 0.03 -0.07 0.05 -0.04 1.46 1.43 1ri3A1 LYS 75 HD2 0.02 0.02 0.01 -0.04 1.69 1.71 1ri3A1 LYS 75 HD3 0.01 0.05 0.01 -0.04 1.68 1.71 1ri3A1 LYS 75 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 1ri3A1 LYS 75 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1ri3A1 GLY 76 H 0.14 0.49 -0.52 -0.55 8.43 8.00 1ri3A1 GLY 76 HA2 0.25 0.02 0.25 -0.51 4.01 4.02 1ri3A1 GLY 76 HA3 0.13 0.15 0.39 -0.51 4.01 4.17 1ri3A1 GLY 77 H 0.12 0.10 -0.20 -0.55 8.43 7.90 1ri3A1 GLY 77 HA2 0.08 0.15 0.30 -0.51 4.01 4.02 1ri3A1 GLY 77 HA3 0.09 0.04 0.26 -0.51 4.01 3.89 1ri3A1 ASP 78 H 0.19 0.04 -0.74 -0.55 8.40 7.34 1ri3A1 ASP 78 HA 0.10 0.22 0.87 -0.75 4.63 5.07 1ri3A1 ASP 78 HB2 0.38 -0.00 -0.10 -0.04 2.71 2.95 1ri3A1 ASP 78 HB3 0.27 0.03 -0.03 -0.04 2.70 2.92 1ri3A1 LEU 79 H 0.11 0.54 -0.07 -0.55 8.37 8.41 1ri3A1 LEU 79 HA 0.04 0.06 0.32 -0.75 4.35 4.02 1ri3A1 LEU 79 HB2 0.09 0.05 0.04 -0.04 1.64 1.77 1ri3A1 LEU 79 HB3 0.19 0.05 -0.06 -0.04 1.64 1.78 1ri3A1 LEU 79 HG -0.00 -0.05 0.13 -0.04 1.64 1.68 1ri3A1 LEU 79 HD13 0.11 0.03 -0.02 -0.04 0.93 1.01 1ri3A1 LEU 79 HD23 -0.57 -0.00 -0.05 -0.04 0.89 0.22 1ri3A1 LEU 80 H 0.10 0.16 -0.31 -0.55 8.37 7.77 1ri3A1 LEU 80 HA 0.11 0.12 0.34 -0.75 4.35 4.17 1ri3A1 LEU 80 HB2 0.06 -0.00 0.02 -0.04 1.64 1.68 1ri3A1 LEU 80 HB3 0.05 0.05 -0.09 -0.04 1.64 1.62 1ri3A1 LEU 80 HG 0.05 0.03 -0.02 -0.04 1.64 1.66 1ri3A1 LEU 80 HD13 0.05 0.02 -0.02 -0.04 0.93 0.93 1ri3A1 LEU 80 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 1ri3A1 LYS 81 H 0.04 0.10 -0.27 -0.55 8.42 7.73 1ri3A1 LYS 81 HA -0.02 0.07 0.35 -0.75 4.32 3.97 1ri3A1 LYS 81 HB2 -0.22 0.08 0.01 -0.04 1.87 1.69 1ri3A1 LYS 81 HB3 -0.15 0.04 0.02 -0.04 1.79 1.66 1ri3A1 LYS 81 HG2 -0.01 0.02 0.00 -0.04 1.46 1.44 1ri3A1 LYS 81 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 1ri3A1 LYS 81 HD2 -0.04 -0.06 -0.08 -0.04 1.69 1.47 1ri3A1 LYS 81 HD3 -0.06 0.01 -0.11 -0.04 1.68 1.48 1ri3A1 LYS 81 HE2 0.05 -0.01 0.08 -0.04 2.99 3.07 1ri3A1 LYS 81 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 1ri3A1 TYR 82 H 0.09 0.48 -0.32 -0.55 8.29 7.99 1ri3A1 TYR 82 HA -0.03 0.09 0.42 -0.75 4.56 4.28 1ri3A1 TYR 82 HB2 -0.20 0.07 0.03 -0.04 3.06 2.92 1ri3A1 TYR 82 HB3 -0.33 -0.02 -0.08 -0.04 2.98 2.50 1ri3A1 TYR 82 HD2 0.03 0.04 -0.21 -0.04 7.15 6.98 1ri3A1 TYR 82 HE2 0.11 -0.03 -0.15 -0.04 6.85 6.73 1ri3A1 GLU 83 H 0.20 0.40 -0.29 -0.55 8.60 8.36 1ri3A1 GLU 83 HA 0.43 -0.01 0.44 -0.75 4.29 4.40 1ri3A1 GLU 83 HB2 0.25 0.10 0.21 -0.04 2.09 2.61 1ri3A1 GLU 83 HB3 0.14 0.04 0.02 -0.04 1.99 2.15 1ri3A1 GLU 83 HG2 0.32 -0.09 0.05 -0.04 2.34 2.58 1ri3A1 GLU 83 HG3 0.09 0.08 -0.02 -0.04 2.34 2.45 1ri3A1 ARG 84 H 0.08 0.41 -0.17 -0.55 8.46 8.23 1ri3A1 ARG 84 HA 0.05 0.06 0.46 -0.75 4.34 4.17 1ri3A1 ARG 84 HB2 0.02 0.09 0.13 -0.04 1.90 2.09 1ri3A1 ARG 84 HB3 0.02 -0.01 -0.02 -0.04 1.80 1.75 1ri3A1 ARG 84 HG2 0.03 -0.01 0.03 -0.04 1.67 1.69 1ri3A1 ARG 84 HG3 0.05 -0.00 0.01 -0.04 1.67 1.68 1ri3A1 ARG 84 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 1ri3A1 ARG 84 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.16 1ri3A1 ALA 85 H 0.04 0.20 -0.46 -0.55 8.40 7.64 1ri3A1 ALA 85 HA 0.02 0.08 0.35 -0.75 4.34 4.03 1ri3A1 ALA 85 HB3 0.03 0.01 -0.02 -0.04 1.41 1.39 1ri3A1 GLY 86 H 0.09 0.28 -0.85 -0.55 8.43 7.41 1ri3A1 GLY 86 HA2 0.11 0.09 0.26 -0.51 4.01 3.96 1ri3A1 GLY 86 HA3 0.07 -0.02 0.34 -0.51 4.01 3.89 1ri3A1 ILE 87 H 0.08 0.34 -0.18 -0.55 8.25 7.94 1ri3A1 ILE 87 HA 0.07 -0.05 0.46 -0.75 4.18 3.91 1ri3A1 ILE 87 HB -0.02 0.20 0.06 -0.04 1.89 2.09 1ri3A1 ILE 87 HG12 -0.23 0.18 -0.13 -0.04 1.49 1.28 1ri3A1 ILE 87 HG13 -0.37 -0.05 -0.40 -0.04 1.21 0.36 1ri3A1 ILE 87 HG23 0.15 -0.00 -0.09 -0.04 0.93 0.95 1ri3A1 ILE 87 HD13 -0.57 0.01 -0.19 -0.04 0.88 0.09 1ri3A1 GLY 88 H 0.07 0.35 0.07 -0.55 8.43 8.38 1ri3A1 GLY 88 HA2 0.13 0.16 0.64 -0.51 4.01 4.43 1ri3A1 GLY 88 HA3 0.09 0.05 0.30 -0.51 4.01 3.95 1ri3A1 GLU 89 H 0.09 0.41 0.20 -0.55 8.60 8.74 1ri3A1 GLU 89 HA 0.20 0.24 0.97 -0.75 4.29 4.95 1ri3A1 GLU 89 HB2 0.15 0.03 -0.13 -0.04 2.09 2.10 1ri3A1 GLU 89 HB3 0.16 -0.10 0.08 -0.04 1.99 2.09 1ri3A1 GLU 89 HG2 0.35 0.02 -0.16 -0.04 2.34 2.51 1ri3A1 GLU 89 HG3 0.36 0.02 -0.01 -0.04 2.34 2.67 1ri3A1 TYR 90 H 0.24 0.88 0.31 -0.55 8.29 9.17 1ri3A1 TYR 90 HA -0.12 0.18 0.98 -0.75 4.56 4.85 1ri3A1 TYR 90 HB2 -0.63 0.02 -0.15 -0.04 3.06 2.27 1ri3A1 TYR 90 HB3 0.00 0.03 0.01 -0.04 2.98 2.98 1ri3A1 TYR 90 HD2 -0.57 -0.00 -0.21 -0.04 7.15 6.32 1ri3A1 TYR 90 HE2 -0.18 -0.04 -0.13 -0.04 6.85 6.45 1ri3A1 TYR 91 H -0.38 0.67 0.30 -0.55 8.29 8.34 1ri3A1 TYR 91 HA -0.09 0.30 1.11 -0.75 4.56 5.13 1ri3A1 TYR 91 HB2 0.25 0.03 -0.07 -0.04 3.06 3.22 1ri3A1 TYR 91 HB3 -0.39 -0.09 0.19 -0.04 2.98 2.65 1ri3A1 TYR 91 HD2 0.08 0.06 -0.32 -0.04 7.15 6.93 1ri3A1 TYR 91 HE2 -0.06 0.01 -0.22 -0.04 6.85 6.53 1ri3A1 GLY 92 H -0.31 0.69 0.38 -0.55 8.43 8.65 1ri3A1 GLY 92 HA2 -0.08 0.19 0.92 -0.51 4.01 4.52 1ri3A1 GLY 92 HA3 0.37 -0.05 0.38 -0.51 4.01 4.20 1ri3A1 VAL 93 H 0.04 0.66 0.41 -0.55 8.24 8.80 1ri3A1 VAL 93 HA 0.14 0.32 1.11 -0.75 4.13 4.94 1ri3A1 VAL 93 HB -0.12 -0.06 0.07 -0.04 2.12 1.98 1ri3A1 VAL 93 HG13 -0.08 0.01 -0.19 -0.04 0.97 0.66 1ri3A1 VAL 93 HG23 -0.14 0.02 -0.29 -0.04 0.95 0.50 1ri3A1 ASP 94 H 0.06 0.57 0.34 -0.55 8.40 8.82 1ri3A1 ASP 94 HA -0.04 0.03 0.91 -0.75 4.63 4.78 1ri3A1 ASP 94 HB2 0.08 -0.02 -0.20 -0.04 2.71 2.53 1ri3A1 ASP 94 HB3 0.04 0.08 0.02 -0.04 2.70 2.80 1ri3A1 ILE 95 H -0.09 0.10 0.21 -0.55 8.25 7.92 1ri3A1 ILE 95 HA -0.05 0.17 0.28 -0.75 4.18 3.83 1ri3A1 ILE 95 HB -0.12 -0.04 0.12 -0.04 1.89 1.81 1ri3A1 ILE 95 HG12 -0.04 0.02 -0.04 -0.04 1.49 1.39 1ri3A1 ILE 95 HG13 -0.05 -0.01 -0.13 -0.04 1.21 0.97 1ri3A1 ILE 95 HG23 -0.09 -0.00 -0.05 -0.04 0.93 0.75 1ri3A1 ILE 95 HD13 -0.05 -0.00 -0.01 -0.04 0.88 0.78 1ri3A1 ALA 96 H -0.03 0.01 -0.21 -0.55 8.40 7.63 1ri3A1 ALA 96 HA -0.02 0.21 0.79 -0.75 4.34 4.57 1ri3A1 ALA 96 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1ri3A1 GLU 97 H -0.01 0.30 0.16 -0.55 8.60 8.51 1ri3A1 GLU 97 HA -0.00 0.08 0.34 -0.75 4.29 3.96 1ri3A1 GLU 97 HB2 -0.01 0.01 0.07 -0.04 2.09 2.12 1ri3A1 GLU 97 HB3 -0.00 0.06 0.06 -0.04 1.99 2.07 1ri3A1 GLU 97 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 1ri3A1 GLU 97 HG3 -0.00 0.02 0.12 -0.04 2.34 2.43 1ri3A1 VAL 98 H -0.01 0.07 -0.24 -0.55 8.24 7.51 1ri3A1 VAL 98 HA -0.02 0.14 0.37 -0.75 4.13 3.87 1ri3A1 VAL 98 HB -0.01 0.02 0.07 -0.04 2.12 2.16 1ri3A1 VAL 98 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 1ri3A1 VAL 98 HG23 -0.01 0.03 -0.00 -0.04 0.95 0.92 1ri3A1 SER 99 H -0.01 0.17 -0.33 -0.55 8.46 7.74 1ri3A1 SER 99 HA -0.02 0.10 0.43 -0.75 4.49 4.25 1ri3A1 SER 99 HB2 0.00 0.05 0.07 -0.04 3.95 4.03 1ri3A1 SER 99 HB3 0.02 -0.03 -0.35 -0.04 3.93 3.53 1ri3A1 ILE 100 H -0.02 0.38 -0.05 -0.55 8.25 8.00 1ri3A1 ILE 100 HA -0.16 0.07 0.31 -0.75 4.18 3.64 1ri3A1 ILE 100 HB -0.01 0.05 0.03 -0.04 1.89 1.92 1ri3A1 ILE 100 HG12 0.03 -0.04 -0.03 -0.04 1.49 1.41 1ri3A1 ILE 100 HG13 0.07 0.05 -0.22 -0.04 1.21 1.07 1ri3A1 ILE 100 HG23 -0.00 -0.00 -0.25 -0.04 0.93 0.64 1ri3A1 ILE 100 HD13 0.20 -0.03 -0.15 -0.04 0.88 0.86 1ri3A1 ASN 101 H -0.06 0.31 -0.62 -0.55 8.53 7.61 1ri3A1 ASN 101 HA -0.09 0.06 0.43 -0.75 4.76 4.41 1ri3A1 ASN 101 HB2 -0.04 0.15 0.14 -0.04 2.88 3.09 1ri3A1 ASN 101 HB3 -0.04 0.02 -0.04 -0.04 2.79 2.68 1ri3A1 ASN 101 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.92 1ri3A1 ASN 101 HD22 -0.02 0.08 -0.08 -0.04 7.74 7.68 1ri3A1 ASP 102 H -0.07 0.35 -0.06 -0.55 8.40 8.07 1ri3A1 ASP 102 HA -0.05 0.05 0.46 -0.75 4.63 4.33 1ri3A1 ASP 102 HB2 -0.04 0.04 0.15 -0.04 2.71 2.82 1ri3A1 ASP 102 HB3 -0.03 0.01 0.08 -0.04 2.70 2.72 1ri3A1 ALA 103 H -0.21 0.36 -0.44 -0.55 8.40 7.56 1ri3A1 ALA 103 HA -0.11 0.21 0.28 -0.75 4.34 3.96 1ri3A1 ALA 103 HB3 -0.47 0.02 -0.12 -0.04 1.41 0.80 1ri3A1 ARG 104 H -0.38 0.41 -0.24 -0.55 8.46 7.69 1ri3A1 ARG 104 HA -0.10 0.02 0.36 -0.75 4.34 3.87 1ri3A1 ARG 104 HB2 -0.11 0.17 0.17 -0.04 1.90 2.09 1ri3A1 ARG 104 HB3 -0.02 -0.01 -0.04 -0.04 1.80 1.69 1ri3A1 ARG 104 HG2 -0.04 -0.07 0.00 -0.04 1.67 1.52 1ri3A1 ARG 104 HG3 -0.18 0.18 0.05 -0.04 1.67 1.67 1ri3A1 ARG 104 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 1ri3A1 ARG 104 HD3 0.07 0.01 -0.01 -0.04 3.22 3.25 1ri3A1 VAL 105 H -0.09 0.35 -0.24 -0.55 8.24 7.71 1ri3A1 VAL 105 HA -0.02 0.06 0.41 -0.75 4.13 3.82 1ri3A1 VAL 105 HB -0.04 0.11 0.12 -0.04 2.12 2.27 1ri3A1 VAL 105 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.82 1ri3A1 VAL 105 HG23 -0.03 0.07 0.05 -0.04 0.95 1.00 1ri3A1 ARG 106 H -0.04 0.48 -0.18 -0.55 8.46 8.17 1ri3A1 ARG 106 HA -0.00 0.02 0.30 -0.75 4.34 3.90 1ri3A1 ARG 106 HB2 -0.01 0.18 0.18 -0.04 1.90 2.21 1ri3A1 ARG 106 HB3 0.02 0.05 0.12 -0.04 1.80 1.95 1ri3A1 ARG 106 HG2 0.04 -0.06 -0.09 -0.04 1.67 1.52 1ri3A1 ARG 106 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 1ri3A1 ARG 106 HD2 0.02 0.00 -0.01 -0.04 3.22 3.18 1ri3A1 ARG 106 HD3 0.04 0.07 -0.13 -0.04 3.22 3.16 1ri3A1 ALA 107 H 0.05 0.48 -0.28 -0.55 8.40 8.10 1ri3A1 ALA 107 HA -0.01 -0.01 0.39 -0.75 4.34 3.95 1ri3A1 ALA 107 HB3 0.16 0.00 0.05 -0.04 1.41 1.58 1ri3A1 ARG 108 H 0.01 0.32 -0.35 -0.55 8.46 7.89 1ri3A1 ARG 108 HA -0.03 0.03 0.53 -0.75 4.34 4.12 1ri3A1 ARG 108 HB2 0.00 0.06 0.14 -0.04 1.90 2.06 1ri3A1 ARG 108 HB3 -0.01 0.03 0.22 -0.04 1.80 2.00 1ri3A1 ARG 108 HG2 -0.01 0.01 -0.06 -0.04 1.67 1.56 1ri3A1 ARG 108 HG3 -0.01 -0.04 0.07 -0.04 1.67 1.65 1ri3A1 ARG 108 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1ri3A1 ARG 108 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.11 1ri3A1 ASN 109 H -0.02 0.44 -0.26 -0.55 8.53 8.15 1ri3A1 ASN 109 HA -0.02 0.20 0.96 -0.75 4.76 5.14 1ri3A1 ASN 109 HB2 -0.01 0.03 0.04 -0.04 2.88 2.89 1ri3A1 ASN 109 HB3 -0.01 -0.08 0.18 -0.04 2.79 2.84 1ri3A1 ASN 109 HD21 -0.01 -0.08 -0.05 -0.04 7.03 6.85 1ri3A1 ASN 109 HD22 -0.01 -0.01 -0.09 -0.04 7.74 7.59 1ri3A1 MET 110 H -0.04 0.29 -0.28 -0.55 8.47 7.88 1ri3A1 MET 110 HA -0.02 0.16 0.99 -0.75 4.52 4.90 1ri3A1 MET 110 HB2 -0.01 -0.11 0.02 -0.04 2.15 2.00 1ri3A1 MET 110 HB3 -0.01 0.16 -0.02 -0.04 2.03 2.12 1ri3A1 MET 110 HG2 -0.07 0.15 0.10 -0.04 2.63 2.76 1ri3A1 MET 110 HG3 -0.11 -0.07 -0.36 -0.04 2.56 1.97 1ri3A1 MET 110 HE3 0.07 -0.03 -0.29 -0.04 2.10 1.81 1ri3A1 LYS 111 H -0.02 0.12 0.06 -0.55 8.42 8.02 1ri3A1 LYS 111 HA -0.05 0.18 0.68 -0.75 4.32 4.37 1ri3A1 LYS 111 HB2 -0.02 0.03 0.10 -0.04 1.87 1.94 1ri3A1 LYS 111 HB3 -0.02 -0.00 0.08 -0.04 1.79 1.81 1ri3A1 LYS 111 HG2 -0.01 -0.03 0.12 -0.04 1.46 1.50 1ri3A1 LYS 111 HG3 -0.01 -0.00 0.22 -0.04 1.46 1.63 1ri3A1 LYS 111 HD2 -0.00 0.02 0.04 -0.04 1.69 1.72 1ri3A1 LYS 111 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.67 1ri3A1 LYS 111 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1ri3A1 LYS 111 HE3 0.02 0.00 0.03 -0.04 2.99 2.99 1ri3A1 ARG 112 H -0.15 0.39 -0.02 -0.55 8.46 8.12 1ri3A1 ARG 112 HA -0.13 0.17 0.88 -0.75 4.34 4.50 1ri3A1 ARG 112 HB2 -1.20 -0.16 0.10 -0.04 1.90 0.60 1ri3A1 ARG 112 HB3 -0.43 -0.05 -0.09 -0.04 1.80 1.19 1ri3A1 ARG 112 HG2 -0.28 0.14 0.04 -0.04 1.67 1.53 1ri3A1 ARG 112 HG3 -0.46 0.08 -0.13 -0.04 1.67 1.12 1ri3A1 ARG 112 HD2 -0.98 0.00 -0.05 -0.04 3.22 2.15 1ri3A1 ARG 112 HD3 -0.43 -0.12 -0.01 -0.04 3.22 2.62 1ri3A1 ARG 113 H -0.13 0.07 0.18 -0.55 8.46 8.03 1ri3A1 ARG 113 HA -0.07 0.19 0.86 -0.75 4.34 4.57 1ri3A1 ARG 113 HB2 0.08 0.04 0.04 -0.04 1.90 2.02 1ri3A1 ARG 113 HB3 0.03 -0.01 0.13 -0.04 1.80 1.91 1ri3A1 ARG 113 HG2 -0.01 0.03 -0.09 -0.04 1.67 1.56 1ri3A1 ARG 113 HG3 -0.00 -0.04 -0.35 -0.04 1.67 1.24 1ri3A1 ARG 113 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 1ri3A1 ARG 113 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 1ri3A1 PHE 114 H -0.51 -0.11 0.07 -0.55 8.34 7.24 1ri3A1 PHE 114 HA 0.01 0.32 0.97 -0.75 4.62 5.17 1ri3A1 PHE 114 HB2 0.04 -0.04 -0.54 -0.04 3.15 2.57 1ri3A1 PHE 114 HB3 0.04 0.51 -0.13 -0.04 3.06 3.44 1ri3A1 PHE 114 HD2 0.02 0.09 -0.30 -0.04 7.28 7.05 1ri3A1 PHE 114 HE2 -0.10 -0.02 -0.10 -0.04 7.38 7.11 1ri3A1 PHE 114 HZ -0.11 -0.08 -0.06 -0.04 7.32 7.03 1ri3A1 LYS 115 H 0.15 0.61 0.38 -0.55 8.42 9.01 1ri3A1 LYS 115 HA -0.14 0.06 0.63 -0.75 4.32 4.11 1ri3A1 LYS 115 HB2 0.02 0.07 0.20 -0.04 1.87 2.12 1ri3A1 LYS 115 HB3 0.04 -0.08 0.17 -0.04 1.79 1.87 1ri3A1 LYS 115 HG2 -0.38 0.01 -0.02 -0.04 1.46 1.02 1ri3A1 LYS 115 HG3 -0.22 0.00 0.10 -0.04 1.46 1.31 1ri3A1 LYS 115 HD2 0.11 -0.02 0.02 -0.04 1.69 1.76 1ri3A1 LYS 115 HD3 0.05 -0.02 0.02 -0.04 1.68 1.68 1ri3A1 LYS 115 HE2 -0.03 0.01 0.01 -0.04 2.99 2.95 1ri3A1 LYS 115 HE3 0.02 0.05 0.04 -0.04 2.99 3.06 1ri3A1 VAL 116 H -0.33 0.16 0.22 -0.55 8.24 7.74 1ri3A1 VAL 116 HA -0.06 0.32 1.09 -0.75 4.13 4.73 1ri3A1 VAL 116 HB -0.15 0.02 0.08 -0.04 2.12 2.03 1ri3A1 VAL 116 HG13 -0.20 -0.03 -0.11 -0.04 0.97 0.58 1ri3A1 VAL 116 HG23 0.06 0.02 -0.14 -0.04 0.95 0.85 1ri3A1 PHE 117 H -0.32 0.46 0.40 -0.55 8.34 8.32 1ri3A1 PHE 117 HA -0.26 0.09 0.66 -0.75 4.62 4.36 1ri3A1 PHE 117 HB2 -1.20 -0.05 0.04 -0.04 3.15 1.90 1ri3A1 PHE 117 HB3 -1.16 -0.00 0.01 -0.04 3.06 1.87 1ri3A1 PHE 117 HD2 -0.17 -0.04 -0.10 -0.04 7.28 6.93 1ri3A1 PHE 117 HE2 -0.03 -0.03 -0.06 -0.04 7.38 7.22 1ri3A1 PHE 117 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.20 1ri3A1 PHE 118 H 0.12 0.27 0.21 -0.55 8.34 8.39 1ri3A1 PHE 118 HA 0.18 0.41 1.09 -0.75 4.62 5.55 1ri3A1 PHE 118 HB2 0.07 0.00 0.03 -0.04 3.15 3.21 1ri3A1 PHE 118 HB3 0.10 -0.06 -0.03 -0.04 3.06 3.02 1ri3A1 PHE 118 HD2 0.11 0.02 -0.06 -0.04 7.28 7.31 1ri3A1 PHE 118 HE2 0.18 -0.01 -0.11 -0.04 7.38 7.39 1ri3A1 PHE 118 HZ 0.04 0.01 -0.10 -0.04 7.32 7.23 1ri3A1 ARG 119 H 0.35 0.46 0.30 -0.55 8.46 9.02 1ri3A1 ARG 119 HA 0.17 0.10 0.70 -0.75 4.34 4.56 1ri3A1 ARG 119 HB2 0.33 0.11 -0.30 -0.04 1.90 1.99 1ri3A1 ARG 119 HB3 0.20 -0.04 -0.03 -0.04 1.80 1.89 1ri3A1 ARG 119 HG2 0.06 -0.07 -0.28 -0.04 1.67 1.34 1ri3A1 ARG 119 HG3 0.10 -0.01 -0.03 -0.04 1.67 1.69 1ri3A1 ARG 119 HD2 0.12 0.03 -0.03 -0.04 3.22 3.29 1ri3A1 ARG 119 HD3 0.19 0.02 -0.11 -0.04 3.22 3.28 1ri3A1 ALA 120 H 0.08 0.21 0.08 -0.55 8.40 8.23 1ri3A1 ALA 120 HA 0.04 0.32 0.91 -0.75 4.34 4.86 1ri3A1 ALA 120 HB3 0.03 -0.02 0.05 -0.04 1.41 1.42 1ri3A1 GLN 121 H -0.01 0.30 -0.00 -0.55 8.47 8.21 1ri3A1 GLN 121 HA -0.02 0.13 0.47 -0.75 4.36 4.19 1ri3A1 GLN 121 HB2 -0.02 0.00 0.07 -0.04 2.15 2.16 1ri3A1 GLN 121 HB3 0.00 0.07 -0.35 -0.04 2.02 1.71 1ri3A1 GLN 121 HG2 -0.04 -0.04 -0.34 -0.04 2.40 1.93 1ri3A1 GLN 121 HG3 -0.07 -0.03 -0.73 -0.04 2.39 1.52 1ri3A1 GLN 121 HE21 -0.06 -0.02 0.01 -0.04 6.97 6.86 1ri3A1 GLN 121 HE22 -0.07 0.21 -0.26 -0.04 7.69 7.53 1ri3A1 ASP 122 H -0.04 0.25 0.07 -0.55 8.40 8.13 1ri3A1 ASP 122 HA -0.13 -0.01 0.69 -0.75 4.63 4.44 1ri3A1 ASP 122 HB2 -0.04 0.06 0.07 -0.04 2.71 2.76 1ri3A1 ASP 122 HB3 -0.03 0.10 0.11 -0.04 2.70 2.84 1ri3A1 SER 123 H -0.31 0.09 0.09 -0.55 8.46 7.79 1ri3A1 SER 123 HA -0.10 0.34 0.68 -0.75 4.49 4.66 1ri3A1 SER 123 HB2 -0.10 0.09 0.07 -0.04 3.95 3.97 1ri3A1 SER 123 HB3 -0.18 0.03 -0.11 -0.04 3.93 3.63 1ri3A1 TYR 124 H -0.05 -0.15 -0.16 -0.55 8.29 7.38 1ri3A1 TYR 124 HA -0.03 0.31 1.05 -0.75 4.56 5.14 1ri3A1 TYR 124 HB2 -0.02 -0.10 0.05 -0.04 3.06 2.96 1ri3A1 TYR 124 HB3 -0.08 0.06 -0.01 -0.04 2.98 2.90 1ri3A1 TYR 124 HD2 0.07 0.23 -0.34 -0.04 7.15 7.07 1ri3A1 TYR 124 HE2 0.21 0.13 -0.14 -0.04 6.85 7.01 1ri3A1 GLY 125 H 0.06 -0.01 0.05 -0.55 8.43 7.98 1ri3A1 GLY 125 HA2 -0.01 0.21 0.76 -0.51 4.01 4.47 1ri3A1 GLY 125 HA3 0.01 -0.02 0.34 -0.51 4.01 3.82 1ri3A1 ARG 126 H 0.02 0.19 -0.46 -0.55 8.46 7.65 1ri3A1 ARG 126 HA 0.03 0.12 0.70 -0.75 4.34 4.44 1ri3A1 ARG 126 HB2 -0.01 -0.24 -0.08 -0.04 1.90 1.54 1ri3A1 ARG 126 HB3 0.01 0.23 -0.05 -0.04 1.80 1.95 1ri3A1 ARG 126 HG2 0.02 0.02 0.09 -0.04 1.67 1.76 1ri3A1 ARG 126 HG3 0.01 0.06 -0.03 -0.04 1.67 1.67 1ri3A1 ARG 126 HD2 -0.01 -0.12 -0.01 -0.04 3.22 3.05 1ri3A1 ARG 126 HD3 0.00 0.04 0.02 -0.04 3.22 3.25 1ri3A1 HIS 127 H 0.12 0.07 0.06 -0.55 8.41 8.12 1ri3A1 HIS 127 HA 0.01 0.09 0.33 -0.75 4.63 4.31 1ri3A1 HIS 127 HB2 -0.01 -0.01 0.06 -0.04 3.26 3.27 1ri3A1 HIS 127 HB3 -0.00 -0.03 0.04 -0.04 3.20 3.16 1ri3A1 HIS 127 HD2 0.01 -0.05 -0.27 -0.04 6.97 6.61 1ri3A1 HIS 127 HE1 -0.02 0.04 -0.05 -0.04 7.75 7.68 1ri3A1 MET 128 H -0.56 0.27 0.14 -0.55 8.47 7.77 1ri3A1 MET 128 HA -0.11 0.11 0.70 -0.75 4.52 4.47 1ri3A1 MET 128 HB2 -0.12 0.10 -0.15 -0.04 2.15 1.94 1ri3A1 MET 128 HB3 -0.13 0.03 0.04 -0.04 2.03 1.93 1ri3A1 MET 128 HG2 -0.35 -0.01 -0.28 -0.04 2.63 1.95 1ri3A1 MET 128 HG3 -0.16 -0.04 -0.13 -0.04 2.56 2.20 1ri3A1 MET 128 HE3 -0.41 0.02 -0.11 -0.04 2.10 1.55 1ri3A1 ASP 129 H -0.02 0.26 -0.05 -0.55 8.40 8.03 1ri3A1 ASP 129 HA 0.14 0.18 0.69 -0.75 4.63 4.89 1ri3A1 ASP 129 HB2 0.09 0.02 -0.21 -0.04 2.71 2.56 1ri3A1 ASP 129 HB3 0.08 0.00 0.10 -0.04 2.70 2.84 1ri3A1 LEU 130 H 0.60 0.28 0.05 -0.55 8.37 8.75 1ri3A1 LEU 130 HA 0.00 0.16 0.66 -0.75 4.35 4.42 1ri3A1 LEU 130 HB2 0.08 0.09 0.01 -0.04 1.64 1.78 1ri3A1 LEU 130 HB3 -0.13 0.03 0.07 -0.04 1.64 1.57 1ri3A1 LEU 130 HG -0.42 -0.03 -0.14 -0.04 1.64 1.01 1ri3A1 LEU 130 HD13 -0.92 0.01 -0.12 -0.04 0.93 -0.14 1ri3A1 LEU 130 HD23 -0.26 0.01 -0.16 -0.04 0.89 0.43 1ri3A1 GLY 131 H 0.06 0.02 -0.23 -0.55 8.43 7.73 1ri3A1 GLY 131 HA2 -0.02 0.01 0.25 -0.51 4.01 3.74 1ri3A1 GLY 131 HA3 -0.01 0.11 0.40 -0.51 4.01 4.01 1ri3A1 LYS 132 H 0.04 0.04 -0.41 -0.55 8.42 7.54 1ri3A1 LYS 132 HA -0.10 0.18 0.73 -0.75 4.32 4.37 1ri3A1 LYS 132 HB2 -0.31 0.07 0.07 -0.04 1.87 1.66 1ri3A1 LYS 132 HB3 -0.14 0.06 -0.11 -0.04 1.79 1.56 1ri3A1 LYS 132 HG2 -0.07 0.07 -0.25 -0.04 1.46 1.17 1ri3A1 LYS 132 HG3 -0.41 -0.02 -0.24 -0.04 1.46 0.75 1ri3A1 LYS 132 HD2 -0.29 0.01 -0.10 -0.04 1.69 1.27 1ri3A1 LYS 132 HD3 -0.15 0.01 -0.10 -0.04 1.68 1.39 1ri3A1 LYS 132 HE2 0.09 0.05 -0.08 -0.04 2.99 3.02 1ri3A1 LYS 132 HE3 0.28 -0.05 -0.14 -0.04 2.99 3.05 1ri3A1 GLU 133 H -0.19 0.15 0.13 -0.55 8.60 8.15 1ri3A1 GLU 133 HA 0.04 0.25 0.77 -0.75 4.29 4.60 1ri3A1 GLU 133 HB2 -0.08 -0.07 -0.05 -0.04 2.09 1.85 1ri3A1 GLU 133 HB3 -0.01 0.03 -0.29 -0.04 1.99 1.68 1ri3A1 GLU 133 HG2 -0.06 0.21 -0.28 -0.04 2.34 2.16 1ri3A1 GLU 133 HG3 -0.08 -0.12 -0.23 -0.04 2.34 1.87 1ri3A1 PHE 134 H 0.25 0.84 0.33 -0.55 8.34 9.20 1ri3A1 PHE 134 HA 0.01 0.12 0.93 -0.75 4.62 4.93 1ri3A1 PHE 134 HB2 -0.01 0.04 -0.07 -0.04 3.15 3.07 1ri3A1 PHE 134 HB3 -0.01 0.16 -0.02 -0.04 3.06 3.15 1ri3A1 PHE 134 HD2 -0.00 0.09 -0.34 -0.04 7.28 6.98 1ri3A1 PHE 134 HE2 0.01 -0.02 -0.20 -0.04 7.38 7.14 1ri3A1 PHE 134 HZ -0.05 -0.04 -0.16 -0.04 7.32 7.04 1ri3A1 ASP 135 H 0.16 0.23 0.37 -0.55 8.40 8.62 1ri3A1 ASP 135 HA 0.09 0.09 0.64 -0.75 4.63 4.69 1ri3A1 ASP 135 HB2 0.11 -0.03 0.27 -0.04 2.71 3.02 1ri3A1 ASP 135 HB3 0.11 0.08 0.12 -0.04 2.70 2.97 1ri3A1 VAL 136 H 0.16 0.53 0.29 -0.55 8.24 8.66 1ri3A1 VAL 136 HA 0.14 0.28 1.17 -0.75 4.13 4.96 1ri3A1 VAL 136 HB 0.11 -0.09 0.04 -0.04 2.12 2.15 1ri3A1 VAL 136 HG13 0.12 -0.03 -0.26 -0.04 0.97 0.76 1ri3A1 VAL 136 HG23 0.17 0.02 -0.09 -0.04 0.95 1.00 1ri3A1 ILE 137 H 0.11 0.86 0.42 -0.55 8.25 9.09 1ri3A1 ILE 137 HA -0.10 0.11 1.10 -0.75 4.18 4.54 1ri3A1 ILE 137 HB 0.06 -0.02 0.19 -0.04 1.89 2.09 1ri3A1 ILE 137 HG12 -0.14 -0.03 -0.05 -0.04 1.49 1.24 1ri3A1 ILE 137 HG13 0.04 -0.01 -0.23 -0.04 1.21 0.96 1ri3A1 ILE 137 HG23 -0.10 -0.02 -0.04 -0.04 0.93 0.73 1ri3A1 ILE 137 HD13 -0.05 -0.01 -0.25 -0.04 0.88 0.53 1ri3A1 SER 138 H -0.02 0.64 0.34 -0.55 8.46 8.88 1ri3A1 SER 138 HA 0.05 0.31 1.10 -0.75 4.49 5.20 1ri3A1 SER 138 HB2 0.15 0.06 -0.13 -0.04 3.95 3.99 1ri3A1 SER 138 HB3 0.13 -0.04 0.00 -0.04 3.93 3.98 1ri3A1 SER 139 H -0.01 0.65 0.23 -0.55 8.46 8.78 1ri3A1 SER 139 HA 0.20 0.35 0.90 -0.75 4.49 5.18 1ri3A1 SER 139 HB2 0.45 0.09 -0.12 -0.04 3.95 4.32 1ri3A1 SER 139 HB3 0.18 -0.07 0.21 -0.04 3.93 4.20 1ri3A1 GLN 140 H 0.15 0.29 -0.03 -0.55 8.47 8.33 1ri3A1 GLN 140 HA -0.15 0.01 0.87 -0.75 4.36 4.34 1ri3A1 GLN 140 HB2 0.21 0.04 0.04 -0.04 2.15 2.40 1ri3A1 GLN 140 HB3 0.03 0.03 -0.04 -0.04 2.02 2.00 1ri3A1 GLN 140 HG2 0.11 -0.01 -0.15 -0.04 2.40 2.30 1ri3A1 GLN 140 HG3 0.10 0.04 -0.11 -0.04 2.39 2.37 1ri3A1 GLN 140 HE21 -0.11 0.04 -0.38 -0.04 6.97 6.48 1ri3A1 GLN 140 HE22 0.01 -0.06 -0.30 -0.04 7.69 7.30 1ri3A1 PHE 141 H -0.39 0.34 0.36 -0.55 8.34 8.10 1ri3A1 PHE 141 HA 0.19 0.11 0.45 -0.75 4.62 4.62 1ri3A1 PHE 141 HB2 0.14 0.14 0.05 -0.04 3.15 3.44 1ri3A1 PHE 141 HB3 0.12 -0.03 0.18 -0.04 3.06 3.29 1ri3A1 PHE 141 HD2 -0.31 0.02 -0.17 -0.04 7.28 6.78 1ri3A1 PHE 141 HE2 -0.55 0.01 -0.10 -0.04 7.38 6.71 1ri3A1 PHE 141 HZ 0.26 0.03 -0.05 -0.04 7.32 7.52 1ri3A1 SER 142 H 0.36 -0.09 -0.13 -0.55 8.46 8.05 1ri3A1 SER 142 HA 0.45 0.15 0.79 -0.75 4.49 5.12 1ri3A1 SER 142 HB2 0.39 0.22 -0.13 -0.04 3.95 4.39 1ri3A1 SER 142 HB3 0.40 0.06 -0.18 -0.04 3.93 4.16 1ri3A1 PHE 143 H 0.43 0.11 0.05 -0.55 8.34 8.38 1ri3A1 PHE 143 HA -0.21 0.12 0.33 -0.75 4.62 4.10 1ri3A1 PHE 143 HB2 0.22 0.08 0.09 -0.04 3.15 3.49 1ri3A1 PHE 143 HB3 0.19 -0.00 -0.03 -0.04 3.06 3.18 1ri3A1 PHE 143 HD2 0.01 -0.02 -0.09 -0.04 7.28 7.14 1ri3A1 PHE 143 HE2 -0.04 0.04 -0.10 -0.04 7.38 7.25 1ri3A1 PHE 143 HZ -0.23 0.07 -0.08 -0.04 7.32 7.04 1ri3A1 HIS 144 H 0.38 0.07 -0.40 -0.55 8.41 7.92 1ri3A1 HIS 144 HA 0.08 0.12 0.45 -0.75 4.63 4.53 1ri3A1 HIS 144 HB2 -0.14 0.31 0.06 -0.04 3.26 3.45 1ri3A1 HIS 144 HB3 -0.07 -0.04 0.06 -0.04 3.20 3.11 1ri3A1 HIS 144 HD2 -0.43 -0.03 -0.06 -0.04 6.97 6.40 1ri3A1 HIS 144 HE1 0.08 0.17 -0.41 -0.04 7.75 7.54 1ri3A1 TYR 145 H -0.37 0.45 -0.30 -0.55 8.29 7.53 1ri3A1 TYR 145 HA 0.19 0.08 0.41 -0.75 4.56 4.49 1ri3A1 TYR 145 HB2 0.21 0.15 0.11 -0.04 3.06 3.49 1ri3A1 TYR 145 HB3 0.16 -0.06 0.08 -0.04 2.98 3.12 1ri3A1 TYR 145 HD2 0.01 0.07 0.15 -0.04 7.15 7.34 1ri3A1 TYR 145 HE2 -0.01 0.20 0.11 -0.04 6.85 7.11 1ri3A1 ALA 146 H -0.35 0.33 -0.52 -0.55 8.40 7.32 1ri3A1 ALA 146 HA -0.18 -0.02 0.34 -0.75 4.34 3.73 1ri3A1 ALA 146 HB3 -1.17 0.05 0.04 -0.04 1.41 0.29 1ri3A1 PHE 147 H 0.14 0.41 -0.58 -0.55 8.34 7.75 1ri3A1 PHE 147 HA -0.22 0.07 0.54 -0.75 4.62 4.26 1ri3A1 PHE 147 HB2 -0.02 0.22 0.05 -0.04 3.15 3.36 1ri3A1 PHE 147 HB3 -0.06 -0.02 0.18 -0.04 3.06 3.12 1ri3A1 PHE 147 HD2 -0.16 0.03 0.05 -0.04 7.28 7.16 1ri3A1 PHE 147 HE2 -0.21 0.06 -0.07 -0.04 7.38 7.11 1ri3A1 PHE 147 HZ 0.00 0.00 -0.10 -0.04 7.32 7.18 1ri3A1 SER 148 H -0.27 0.21 -0.75 -0.55 8.46 7.11 1ri3A1 SER 148 HA -1.52 0.06 0.34 -0.75 4.49 2.61 1ri3A1 SER 148 HB2 -0.22 0.17 0.10 -0.04 3.95 3.95 1ri3A1 SER 148 HB3 -0.20 -0.11 0.06 -0.04 3.93 3.64 1ri3A1 THR 149 H -0.21 0.24 0.00 -0.55 8.28 7.76 1ri3A1 THR 149 HA -0.11 0.26 0.56 -0.75 4.39 4.34 1ri3A1 THR 149 HB -0.07 -0.03 0.18 -0.04 4.32 4.36 1ri3A1 THR 149 HG23 -0.09 0.03 -0.17 -0.04 1.22 0.95 1ri3A1 SER 150 H -0.07 0.24 0.15 -0.55 8.46 8.23 1ri3A1 SER 150 HA -0.10 0.11 0.41 -0.75 4.49 4.16 1ri3A1 SER 150 HB2 -0.04 0.06 0.13 -0.04 3.95 4.06 1ri3A1 SER 150 HB3 -0.05 -0.02 0.12 -0.04 3.93 3.95 1ri3A1 GLU 151 H -0.07 0.07 -0.16 -0.55 8.60 7.89 1ri3A1 GLU 151 HA -0.07 0.13 0.44 -0.75 4.29 4.05 1ri3A1 GLU 151 HB2 -0.05 -0.03 0.03 -0.04 2.09 1.99 1ri3A1 GLU 151 HB3 -0.04 0.08 0.01 -0.04 1.99 1.99 1ri3A1 GLU 151 HG2 -0.04 -0.08 0.06 -0.04 2.34 2.24 1ri3A1 GLU 151 HG3 -0.03 0.07 0.02 -0.04 2.34 2.36 1ri3A1 SER 152 H -0.11 -0.00 -0.23 -0.55 8.46 7.57 1ri3A1 SER 152 HA -0.07 0.07 0.45 -0.75 4.49 4.19 1ri3A1 SER 152 HB2 -0.16 -0.15 0.19 -0.04 3.95 3.78 1ri3A1 SER 152 HB3 -0.12 0.06 -0.02 -0.04 3.93 3.82 1ri3A1 LEU 153 H -0.23 0.43 -0.09 -0.55 8.37 7.93 1ri3A1 LEU 153 HA -0.50 0.04 0.36 -0.75 4.35 3.50 1ri3A1 LEU 153 HB2 -0.55 0.01 0.05 -0.04 1.64 1.10 1ri3A1 LEU 153 HB3 -0.29 0.07 0.10 -0.04 1.64 1.48 1ri3A1 LEU 153 HG -0.42 0.02 -0.26 -0.04 1.64 0.94 1ri3A1 LEU 153 HD13 -1.31 -0.02 -0.07 -0.04 0.93 -0.51 1ri3A1 LEU 153 HD23 -0.26 -0.01 -0.12 -0.04 0.89 0.46 1ri3A1 ASP 154 H -0.16 0.35 -0.28 -0.55 8.40 7.77 1ri3A1 ASP 154 HA -0.16 0.03 0.41 -0.75 4.63 4.16 1ri3A1 ASP 154 HB2 -0.10 0.12 0.17 -0.04 2.71 2.85 1ri3A1 ASP 154 HB3 -0.08 0.04 0.10 -0.04 2.70 2.72 1ri3A1 ILE 155 H -0.08 0.57 -0.03 -0.55 8.25 8.16 1ri3A1 ILE 155 HA -0.01 -0.00 0.37 -0.75 4.18 3.78 1ri3A1 ILE 155 HB -0.03 0.16 0.18 -0.04 1.89 2.16 1ri3A1 ILE 155 HG12 0.01 -0.05 -0.05 -0.04 1.49 1.35 1ri3A1 ILE 155 HG13 -0.03 0.14 0.08 -0.04 1.21 1.35 1ri3A1 ILE 155 HG23 0.03 -0.04 -0.51 -0.04 0.93 0.37 1ri3A1 ILE 155 HD13 -0.01 -0.05 -0.18 -0.04 0.88 0.60 1ri3A1 ALA 156 H -0.08 0.70 -0.00 -0.55 8.40 8.47 1ri3A1 ALA 156 HA 0.08 0.08 0.52 -0.75 4.34 4.26 1ri3A1 ALA 156 HB3 -0.13 -0.03 0.19 -0.04 1.41 1.39 1ri3A1 GLN 157 H -0.15 0.69 -0.06 -0.55 8.47 8.41 1ri3A1 GLN 157 HA 0.04 -0.04 0.43 -0.75 4.36 4.02 1ri3A1 GLN 157 HB2 -0.25 0.12 0.09 -0.04 2.15 2.08 1ri3A1 GLN 157 HB3 -0.34 -0.03 -0.03 -0.04 2.02 1.58 1ri3A1 GLN 157 HG2 -0.70 -0.09 0.01 -0.04 2.40 1.58 1ri3A1 GLN 157 HG3 -0.40 0.21 0.10 -0.04 2.39 2.25 1ri3A1 GLN 157 HE21 -0.99 0.36 0.20 -0.04 6.97 6.49 1ri3A1 GLN 157 HE22 -3.12 -0.05 -0.02 -0.04 7.69 4.46 1ri3A1 ARG 158 H -0.05 0.45 -0.41 -0.55 8.46 7.90 1ri3A1 ARG 158 HA -0.01 0.04 0.55 -0.75 4.34 4.17 1ri3A1 ARG 158 HB2 -0.01 0.13 0.21 -0.04 1.90 2.19 1ri3A1 ARG 158 HB3 0.01 -0.07 0.02 -0.04 1.80 1.71 1ri3A1 ARG 158 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.62 1ri3A1 ARG 158 HG3 -0.04 0.02 0.00 -0.04 1.67 1.62 1ri3A1 ARG 158 HD2 -0.03 -0.00 -0.14 -0.04 3.22 3.01 1ri3A1 ARG 158 HD3 0.00 -0.05 -0.03 -0.04 3.22 3.10 1ri3A1 ASN 159 H -0.00 0.54 -0.04 -0.55 8.53 8.48 1ri3A1 ASN 159 HA 0.03 0.05 0.49 -0.75 4.76 4.57 1ri3A1 ASN 159 HB2 0.02 0.19 0.18 -0.04 2.88 3.23 1ri3A1 ASN 159 HB3 -0.02 -0.12 0.03 -0.04 2.79 2.64 1ri3A1 ASN 159 HD21 -0.00 0.11 -0.37 -0.04 7.03 6.73 1ri3A1 ASN 159 HD22 0.05 0.23 -0.20 -0.04 7.74 7.78 1ri3A1 ILE 160 H -0.02 0.38 -0.25 -0.55 8.25 7.81 1ri3A1 ILE 160 HA -0.14 -0.00 0.37 -0.75 4.18 3.66 1ri3A1 ILE 160 HB -0.11 0.17 0.16 -0.04 1.89 2.07 1ri3A1 ILE 160 HG12 -0.10 0.35 0.08 -0.04 1.49 1.78 1ri3A1 ILE 160 HG13 -0.59 -0.10 -0.04 -0.04 1.21 0.44 1ri3A1 ILE 160 HG23 -0.70 -0.02 -0.19 -0.04 0.93 -0.02 1ri3A1 ILE 160 HD13 -0.43 -0.04 -0.07 -0.04 0.88 0.31 1ri3A1 ALA 161 H -0.02 0.52 -0.04 -0.55 8.40 8.30 1ri3A1 ALA 161 HA -0.07 0.02 0.33 -0.75 4.34 3.86 1ri3A1 ALA 161 HB3 -0.00 0.02 0.13 -0.04 1.41 1.51 1ri3A1 ARG 162 H -0.05 0.40 -0.33 -0.55 8.46 7.93 1ri3A1 ARG 162 HA -0.10 0.15 0.67 -0.75 4.34 4.31 1ri3A1 ARG 162 HB2 -0.17 -0.08 0.13 -0.04 1.90 1.75 1ri3A1 ARG 162 HB3 -0.10 0.02 0.10 -0.04 1.80 1.79 1ri3A1 ARG 162 HG2 -0.20 0.14 0.09 -0.04 1.67 1.66 1ri3A1 ARG 162 HG3 -0.87 -0.04 -0.29 -0.04 1.67 0.43 1ri3A1 ARG 162 HD2 -0.24 0.09 0.13 -0.04 3.22 3.16 1ri3A1 ARG 162 HD3 -0.18 -0.09 0.03 -0.04 3.22 2.94 1ri3A1 HIS 163 H 0.02 0.44 -0.38 -0.55 8.41 7.94 1ri3A1 HIS 163 HA 0.03 0.25 0.99 -0.75 4.63 5.14 1ri3A1 HIS 163 HB2 -0.05 0.12 0.12 -0.04 3.26 3.42 1ri3A1 HIS 163 HB3 0.16 -0.15 0.15 -0.04 3.20 3.32 1ri3A1 HIS 163 HD2 0.07 0.17 0.07 -0.04 6.97 7.24 1ri3A1 HIS 163 HE1 -0.17 0.36 -0.16 -0.04 7.75 7.73 1ri3A1 LEU 164 H 0.00 0.29 -0.22 -0.55 8.37 7.90 1ri3A1 LEU 164 HA 0.08 0.12 0.85 -0.75 4.35 4.64 1ri3A1 LEU 164 HB2 -0.04 0.03 -0.07 -0.04 1.64 1.52 1ri3A1 LEU 164 HB3 -0.04 0.05 0.06 -0.04 1.64 1.67 1ri3A1 LEU 164 HG -0.01 0.18 -0.15 -0.04 1.64 1.61 1ri3A1 LEU 164 HD13 0.05 -0.01 -0.16 -0.04 0.93 0.77 1ri3A1 LEU 164 HD23 -0.08 -0.03 -0.30 -0.04 0.89 0.44 1ri3A1 ARG 165 H 0.05 0.67 0.27 -0.55 8.46 8.90 1ri3A1 ARG 165 HA -0.01 0.06 0.38 -0.75 4.34 4.01 1ri3A1 ARG 165 HB2 0.03 -0.02 0.02 -0.04 1.90 1.89 1ri3A1 ARG 165 HB3 0.00 0.10 -0.02 -0.04 1.80 1.85 1ri3A1 ARG 165 HG2 -0.02 -0.03 -0.12 -0.04 1.67 1.47 1ri3A1 ARG 165 HG3 0.01 -0.00 -0.41 -0.04 1.67 1.22 1ri3A1 ARG 165 HD2 0.02 -0.04 -0.14 -0.04 3.22 3.03 1ri3A1 ARG 165 HD3 -0.00 0.03 -0.06 -0.04 3.22 3.15 1ri3A1 PRO 166 HA -0.03 0.03 0.45 -0.51 4.44 4.38 1ri3A1 PRO 166 HB2 -0.01 -0.01 0.16 -0.04 2.28 2.37 1ri3A1 PRO 166 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 1ri3A1 PRO 166 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.06 1ri3A1 PRO 166 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 1ri3A1 PRO 166 HD2 -0.01 0.06 0.20 -0.04 3.68 3.88 1ri3A1 PRO 166 HD3 -0.02 0.12 0.22 -0.04 3.65 3.93 1ri3A1 GLY 167 H -0.06 0.54 0.41 -0.55 8.43 8.77 1ri3A1 GLY 167 HA2 -0.10 0.01 0.47 -0.51 4.01 3.89 1ri3A1 GLY 167 HA3 -0.03 0.03 0.75 -0.51 4.01 4.25 1ri3A1 GLY 168 H -0.04 0.64 -0.17 -0.55 8.43 8.32 1ri3A1 GLY 168 HA2 0.08 0.07 0.54 -0.51 4.01 4.19 1ri3A1 GLY 168 HA3 0.03 0.03 0.45 -0.51 4.01 4.01 1ri3A1 TYR 169 H 0.21 0.48 0.49 -0.55 8.29 8.92 1ri3A1 TYR 169 HA -0.00 0.22 1.19 -0.75 4.56 5.21 1ri3A1 TYR 169 HB2 0.04 0.02 0.16 -0.04 3.06 3.24 1ri3A1 TYR 169 HB3 -0.14 -0.09 -0.01 -0.04 2.98 2.69 1ri3A1 TYR 169 HD2 -0.04 -0.01 -0.05 -0.04 7.15 7.02 1ri3A1 TYR 169 HE2 0.14 -0.04 -0.05 -0.04 6.85 6.86 1ri3A1 PHE 170 H 0.12 0.65 0.22 -0.55 8.34 8.78 1ri3A1 PHE 170 HA -0.08 0.40 1.08 -0.75 4.62 5.26 1ri3A1 PHE 170 HB2 -0.20 0.05 -0.06 -0.04 3.15 2.89 1ri3A1 PHE 170 HB3 -0.24 -0.08 0.11 -0.04 3.06 2.81 1ri3A1 PHE 170 HD2 -0.44 0.09 -0.08 -0.04 7.28 6.82 1ri3A1 PHE 170 HE2 -0.42 -0.06 -0.15 -0.04 7.38 6.71 1ri3A1 PHE 170 HZ -1.37 -0.11 -0.09 -0.04 7.32 5.71 1ri3A1 ILE 171 H -0.08 0.48 0.26 -0.55 8.25 8.35 1ri3A1 ILE 171 HA -0.39 0.17 0.98 -0.75 4.18 4.18 1ri3A1 ILE 171 HB -0.24 -0.03 0.00 -0.04 1.89 1.58 1ri3A1 ILE 171 HG12 -0.03 0.14 0.03 -0.04 1.49 1.58 1ri3A1 ILE 171 HG13 -0.09 -0.21 -0.09 -0.04 1.21 0.78 1ri3A1 ILE 171 HG23 -0.37 0.03 -0.11 -0.04 0.93 0.44 1ri3A1 ILE 171 HD13 0.01 0.01 -0.20 -0.04 0.88 0.66 1ri3A1 MET 172 H -0.32 0.45 0.37 -0.55 8.47 8.42 1ri3A1 MET 172 HA -0.21 0.10 0.62 -0.75 4.52 4.28 1ri3A1 MET 172 HB2 -0.15 -0.04 0.20 -0.04 2.15 2.12 1ri3A1 MET 172 HB3 -0.84 0.08 -0.31 -0.04 2.03 0.92 1ri3A1 MET 172 HG2 -0.23 0.29 0.06 -0.04 2.63 2.71 1ri3A1 MET 172 HG3 -0.04 -0.13 -0.26 -0.04 2.56 2.08 1ri3A1 MET 172 HE3 -0.03 0.03 -0.17 -0.04 2.10 1.89 1ri3A1 THR 173 H -0.13 0.32 0.31 -0.55 8.28 8.23 1ri3A1 THR 173 HA -0.01 0.36 1.00 -0.75 4.39 4.99 1ri3A1 THR 173 HB -0.26 0.02 0.05 -0.04 4.32 4.09 1ri3A1 THR 173 HG23 -0.12 0.02 -0.19 -0.04 1.22 0.89 1ri3A1 VAL 174 H 0.04 0.46 0.23 -0.55 8.24 8.41 1ri3A1 VAL 174 HA 0.04 0.16 1.09 -0.75 4.13 4.66 1ri3A1 VAL 174 HB 0.04 0.09 0.06 -0.04 2.12 2.26 1ri3A1 VAL 174 HG13 0.27 -0.05 -0.20 -0.04 0.97 0.94 1ri3A1 VAL 174 HG23 0.13 0.02 -0.11 -0.04 0.95 0.95 1ri3A1 PRO 175 HA -0.52 0.13 0.38 -0.51 4.44 3.92 1ri3A1 PRO 175 HB2 -0.25 -0.01 -0.07 -0.04 2.28 1.91 1ri3A1 PRO 175 HB3 -0.55 0.09 -0.02 -0.04 2.02 1.50 1ri3A1 PRO 175 HG2 -0.70 0.06 -0.02 -0.04 2.03 1.34 1ri3A1 PRO 175 HG3 -0.55 0.06 -0.02 -0.04 2.03 1.48 1ri3A1 PRO 175 HD2 -0.54 0.09 0.16 -0.04 3.68 3.35 1ri3A1 PRO 175 HD3 -0.46 0.07 0.20 -0.04 3.65 3.41 1ri3A1 SER 176 H -0.25 0.89 0.41 -0.55 8.46 8.96 1ri3A1 SER 176 HA -0.06 0.10 0.83 -0.75 4.49 4.60 1ri3A1 SER 176 HB2 -0.09 0.05 0.01 -0.04 3.95 3.88 1ri3A1 SER 176 HB3 -0.12 0.16 0.18 -0.04 3.93 4.11 1ri3A1 ARG 177 H -0.04 0.20 0.20 -0.55 8.46 8.27 1ri3A1 ARG 177 HA -0.01 0.13 0.44 -0.75 4.34 4.15 1ri3A1 ARG 177 HB2 -0.03 0.02 0.16 -0.04 1.90 2.00 1ri3A1 ARG 177 HB3 -0.13 -0.04 0.16 -0.04 1.80 1.75 1ri3A1 ARG 177 HG2 -0.50 0.00 -0.12 -0.04 1.67 1.01 1ri3A1 ARG 177 HG3 -1.25 0.02 -0.01 -0.04 1.67 0.39 1ri3A1 ARG 177 HD2 -0.29 0.04 -0.12 -0.04 3.22 2.81 1ri3A1 ARG 177 HD3 -0.13 0.03 -0.01 -0.04 3.22 3.07 1ri3A1 ASP 178 H -0.11 0.08 -0.00 -0.55 8.40 7.82 1ri3A1 ASP 178 HA -0.11 0.10 0.37 -0.75 4.63 4.23 1ri3A1 ASP 178 HB2 -0.10 -0.05 0.08 -0.04 2.71 2.59 1ri3A1 ASP 178 HB3 -0.08 0.09 -0.00 -0.04 2.70 2.66 1ri3A1 VAL 179 H -0.09 0.03 -0.28 -0.55 8.24 7.36 1ri3A1 VAL 179 HA -0.05 0.06 0.36 -0.75 4.13 3.74 1ri3A1 VAL 179 HB -0.11 0.10 0.16 -0.04 2.12 2.23 1ri3A1 VAL 179 HG13 -0.07 0.07 -0.07 -0.04 0.97 0.86 1ri3A1 VAL 179 HG23 -0.07 -0.01 0.05 -0.04 0.95 0.89 1ri3A1 ILE 180 H -0.09 0.46 -0.14 -0.55 8.25 7.93 1ri3A1 ILE 180 HA -0.05 0.03 0.29 -0.75 4.18 3.69 1ri3A1 ILE 180 HB 0.08 0.03 0.11 -0.04 1.89 2.07 1ri3A1 ILE 180 HG12 -0.23 -0.03 -0.00 -0.04 1.49 1.19 1ri3A1 ILE 180 HG13 -0.17 0.18 0.13 -0.04 1.21 1.31 1ri3A1 ILE 180 HG23 -0.12 -0.01 -0.18 -0.04 0.93 0.57 1ri3A1 ILE 180 HD13 -0.45 -0.04 -0.15 -0.04 0.88 0.19 1ri3A1 LEU 181 H -0.10 0.65 -0.13 -0.55 8.37 8.25 1ri3A1 LEU 181 HA 0.02 0.05 0.55 -0.75 4.35 4.21 1ri3A1 LEU 181 HB2 -0.11 0.05 0.11 -0.04 1.64 1.65 1ri3A1 LEU 181 HB3 -0.05 -0.05 0.02 -0.04 1.64 1.52 1ri3A1 LEU 181 HG -0.42 0.06 0.02 -0.04 1.64 1.26 1ri3A1 LEU 181 HD13 -0.28 -0.02 -0.06 -0.04 0.93 0.53 1ri3A1 LEU 181 HD23 -0.24 0.00 -0.01 -0.04 0.89 0.61 1ri3A1 GLU 182 H -0.03 0.62 -0.05 -0.55 8.60 8.60 1ri3A1 GLU 182 HA 0.01 0.00 0.44 -0.75 4.29 3.99 1ri3A1 GLU 182 HB2 -0.02 0.15 0.17 -0.04 2.09 2.35 1ri3A1 GLU 182 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.91 1ri3A1 GLU 182 HG2 -0.03 0.08 0.08 -0.04 2.34 2.43 1ri3A1 GLU 182 HG3 -0.03 -0.07 -0.02 -0.04 2.34 2.18 1ri3A1 ARG 183 H 0.02 0.49 -0.23 -0.55 8.46 8.20 1ri3A1 ARG 183 HA 0.03 0.03 0.49 -0.75 4.34 4.14 1ri3A1 ARG 183 HB2 0.05 0.08 0.05 -0.04 1.90 2.05 1ri3A1 ARG 183 HB3 0.08 0.22 -0.01 -0.04 1.80 2.04 1ri3A1 ARG 183 HG2 0.03 -0.06 -0.00 -0.04 1.67 1.59 1ri3A1 ARG 183 HG3 0.00 0.15 -0.02 -0.04 1.67 1.76 1ri3A1 ARG 183 HD2 -0.00 -0.05 -0.12 -0.04 3.22 3.01 1ri3A1 ARG 183 HD3 0.09 0.07 -0.03 -0.04 3.22 3.31 1ri3A1 TYR 184 H 0.15 0.34 -0.34 -0.55 8.29 7.89 1ri3A1 TYR 184 HA 0.02 -0.01 0.36 -0.75 4.56 4.18 1ri3A1 TYR 184 HB2 0.02 0.04 0.15 -0.04 3.06 3.22 1ri3A1 TYR 184 HB3 -0.01 0.24 0.26 -0.04 2.98 3.44 1ri3A1 TYR 184 HD2 0.01 0.01 0.00 -0.04 7.15 7.14 1ri3A1 TYR 184 HE2 0.02 -0.03 -0.01 -0.04 6.85 6.80 1ri3A1 LYS 185 H 0.06 0.46 -0.14 -0.55 8.42 8.25 1ri3A1 LYS 185 HA -0.19 0.02 0.37 -0.75 4.32 3.77 1ri3A1 LYS 185 HB2 -0.01 0.14 0.07 -0.04 1.87 2.03 1ri3A1 LYS 185 HB3 -0.03 -0.04 0.07 -0.04 1.79 1.75 1ri3A1 LYS 185 HG2 0.05 -0.06 0.04 -0.04 1.46 1.45 1ri3A1 LYS 185 HG3 0.09 0.23 0.10 -0.04 1.46 1.84 1ri3A1 LYS 185 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1ri3A1 LYS 185 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1ri3A1 LYS 185 HE2 0.04 -0.05 -0.03 -0.04 2.99 2.90 1ri3A1 LYS 185 HE3 0.03 0.02 -0.14 -0.04 2.99 2.85 1ri3A1 GLN 186 H -0.04 0.23 -0.63 -0.55 8.47 7.49 1ri3A1 GLN 186 HA -0.04 0.12 0.73 -0.75 4.36 4.42 1ri3A1 GLN 186 HB2 -0.00 0.03 0.13 -0.04 2.15 2.26 1ri3A1 GLN 186 HB3 -0.01 -0.06 0.13 -0.04 2.02 2.05 1ri3A1 GLN 186 HG2 -0.01 -0.04 -0.00 -0.04 2.40 2.31 1ri3A1 GLN 186 HG3 -0.01 0.26 0.05 -0.04 2.39 2.65 1ri3A1 GLN 186 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.87 1ri3A1 GLN 186 HE22 -0.00 -0.00 -0.00 -0.04 7.69 7.64 1ri3A1 GLY 187 H -0.12 0.45 -0.33 -0.55 8.43 7.88 1ri3A1 GLY 187 HA2 -0.12 0.03 0.35 -0.51 4.01 3.76 1ri3A1 GLY 187 HA3 -0.07 0.05 0.48 -0.51 4.01 3.96 1ri3A1 ARG 188 H -0.00 0.31 -0.33 -0.55 8.46 7.88 1ri3A1 ARG 188 HA 0.01 0.15 0.95 -0.75 4.34 4.69 1ri3A1 ARG 188 HB2 0.05 -0.04 0.11 -0.04 1.90 1.98 1ri3A1 ARG 188 HB3 0.02 0.06 -0.02 -0.04 1.80 1.82 1ri3A1 ARG 188 HG2 0.02 0.05 0.06 -0.04 1.67 1.76 1ri3A1 ARG 188 HG3 0.06 -0.05 0.15 -0.04 1.67 1.78 1ri3A1 ARG 188 HD2 0.03 -0.03 0.02 -0.04 3.22 3.20 1ri3A1 ARG 188 HD3 0.01 0.06 0.01 -0.04 3.22 3.26 1ri3A1 MET 189 H 0.02 0.28 -0.12 -0.55 8.47 8.10 1ri3A1 MET 189 HA 0.15 0.15 0.67 -0.75 4.52 4.73 1ri3A1 MET 189 HB2 0.05 0.02 0.08 -0.04 2.15 2.26 1ri3A1 MET 189 HB3 0.10 0.11 0.22 -0.04 2.03 2.42 1ri3A1 MET 189 HG2 0.10 -0.01 -0.28 -0.04 2.63 2.41 1ri3A1 MET 189 HG3 0.19 0.01 0.00 -0.04 2.56 2.72 1ri3A1 MET 189 HE3 0.17 0.04 -0.13 -0.04 2.10 2.14 1ri3A1 SER 190 H -0.05 0.19 -0.11 -0.55 8.46 7.94 1ri3A1 SER 190 HA -1.20 0.04 0.34 -0.75 4.49 2.91 1ri3A1 SER 190 HB2 -0.37 0.24 0.39 -0.04 3.95 4.18 1ri3A1 SER 190 HB3 -0.27 -0.03 -0.04 -0.04 3.93 3.55 1ri3A1 ASN 191 H -0.40 0.59 0.28 -0.55 8.53 8.46 1ri3A1 ASN 191 HA -0.06 0.15 0.40 -0.75 4.76 4.49 1ri3A1 ASN 191 HB2 0.05 -0.11 0.26 -0.04 2.88 3.05 1ri3A1 ASN 191 HB3 0.08 0.22 0.09 -0.04 2.79 3.14 1ri3A1 ASN 191 HD21 0.45 0.18 0.07 -0.04 7.03 7.68 1ri3A1 ASN 191 HD22 0.28 0.06 0.00 -0.04 7.74 8.04 1ri3A1 ASP 192 H -0.08 0.12 0.17 -0.55 8.40 8.06 1ri3A1 ASP 192 HA -0.14 0.23 0.63 -0.75 4.63 4.60 1ri3A1 ASP 192 HB2 -0.37 -0.06 0.11 -0.04 2.71 2.35 1ri3A1 ASP 192 HB3 -0.31 0.04 0.12 -0.04 2.70 2.51 1ri3A1 PHE 193 H 0.12 -0.05 -0.20 -0.55 8.34 7.65 1ri3A1 PHE 193 HA 0.04 0.20 0.84 -0.75 4.62 4.94 1ri3A1 PHE 193 HB2 0.19 0.00 0.06 -0.04 3.15 3.35 1ri3A1 PHE 193 HB3 0.12 0.02 -0.01 -0.04 3.06 3.15 1ri3A1 PHE 193 HD2 0.06 0.02 -0.10 -0.04 7.28 7.23 1ri3A1 PHE 193 HE2 0.03 0.02 -0.13 -0.04 7.38 7.25 1ri3A1 PHE 193 HZ 0.03 0.04 0.00 -0.04 7.32 7.35 1ri3A1 TYR 194 H 0.16 0.02 0.01 -0.55 8.29 7.93 1ri3A1 TYR 194 HA -0.08 0.25 0.89 -0.75 4.56 4.87 1ri3A1 TYR 194 HB2 -0.03 0.16 0.20 -0.04 3.06 3.35 1ri3A1 TYR 194 HB3 0.14 -0.11 -0.19 -0.04 2.98 2.79 1ri3A1 TYR 194 HD2 0.21 -0.07 -0.13 -0.04 7.15 7.11 1ri3A1 TYR 194 HE2 0.10 0.04 -0.22 -0.04 6.85 6.72 1ri3A1 LYS 195 H -0.02 0.44 0.32 -0.55 8.42 8.61 1ri3A1 LYS 195 HA -0.40 0.12 0.74 -0.75 4.32 4.02 1ri3A1 LYS 195 HB2 -0.16 0.11 -0.26 -0.04 1.87 1.52 1ri3A1 LYS 195 HB3 -0.10 -0.10 -0.03 -0.04 1.79 1.53 1ri3A1 LYS 195 HG2 -0.10 0.04 0.04 -0.04 1.46 1.39 1ri3A1 LYS 195 HG3 -0.08 -0.01 -0.04 -0.04 1.46 1.29 1ri3A1 LYS 195 HD2 -0.03 -0.07 -0.17 -0.04 1.69 1.37 1ri3A1 LYS 195 HD3 0.00 0.02 -0.53 -0.04 1.68 1.13 1ri3A1 LYS 195 HE2 0.01 -0.03 -0.16 -0.04 2.99 2.77 1ri3A1 LYS 195 HE3 -0.00 0.08 -0.15 -0.04 2.99 2.87 1ri3A1 ILE 196 H 0.01 0.49 0.27 -0.55 8.25 8.47 1ri3A1 ILE 196 HA 0.23 0.41 1.13 -0.75 4.18 5.20 1ri3A1 ILE 196 HB 0.22 0.07 0.13 -0.04 1.89 2.26 1ri3A1 ILE 196 HG12 0.65 0.07 0.01 -0.04 1.49 2.18 1ri3A1 ILE 196 HG13 0.69 -0.12 -0.38 -0.04 1.21 1.36 1ri3A1 ILE 196 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.72 1ri3A1 ILE 196 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 1ri3A1 GLU 197 H 0.17 0.44 0.27 -0.55 8.60 8.94 1ri3A1 GLU 197 HA 0.10 0.11 0.85 -0.75 4.29 4.59 1ri3A1 GLU 197 HB2 0.06 0.12 0.03 -0.04 2.09 2.26 1ri3A1 GLU 197 HB3 0.06 0.04 0.04 -0.04 1.99 2.08 1ri3A1 GLU 197 HG2 0.06 -0.05 -0.27 -0.04 2.34 2.03 1ri3A1 GLU 197 HG3 0.07 -0.07 0.13 -0.04 2.34 2.43 1ri3A1 LEU 198 H 0.06 0.12 0.12 -0.55 8.37 8.13 1ri3A1 LEU 198 HA 0.09 0.11 0.71 -0.75 4.35 4.50 1ri3A1 LEU 198 HB2 -0.15 0.08 0.10 -0.04 1.64 1.64 1ri3A1 LEU 198 HB3 -0.04 -0.12 0.22 -0.04 1.64 1.66 1ri3A1 LEU 198 HG -0.08 -0.02 0.00 -0.04 1.64 1.50 1ri3A1 LEU 198 HD13 -0.67 0.02 0.01 -0.04 0.93 0.24 1ri3A1 LEU 198 HD23 0.11 -0.00 -0.13 -0.04 0.89 0.82 1ri3A1 GLU 199 H 0.03 0.06 0.16 -0.55 8.60 8.30 1ri3A1 GLU 199 HA 0.03 0.12 0.50 -0.75 4.29 4.19 1ri3A1 GLU 199 HB2 0.03 0.07 0.11 -0.04 2.09 2.27 1ri3A1 GLU 199 HB3 0.04 -0.10 0.23 -0.04 1.99 2.12 1ri3A1 GLU 199 HG2 0.05 0.04 0.04 -0.04 2.34 2.43 1ri3A1 GLU 199 HG3 0.08 0.08 0.20 -0.04 2.34 2.66 1ri3A1 LYS 200 H 0.03 0.09 0.15 -0.55 8.42 8.14 1ri3A1 LYS 200 HA 0.03 0.11 0.68 -0.75 4.32 4.38 1ri3A1 LYS 200 HB2 0.03 -0.01 0.12 -0.04 1.87 1.96 1ri3A1 LYS 200 HB3 0.03 0.05 -0.11 -0.04 1.79 1.71 1ri3A1 LYS 200 HG2 0.03 0.02 -0.04 -0.04 1.46 1.42 1ri3A1 LYS 200 HG3 0.02 0.01 0.00 -0.04 1.46 1.45 1ri3A1 LYS 200 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1ri3A1 LYS 200 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 1ri3A1 LYS 200 HE2 0.03 -0.22 0.12 -0.04 2.99 2.88 1ri3A1 LYS 200 HE3 0.03 0.07 0.01 -0.04 2.99 3.06 1ri3A1 MET 201 H 0.04 0.07 0.09 -0.55 8.47 8.12 1ri3A1 MET 201 HA 0.04 0.20 0.42 -0.75 4.52 4.43 1ri3A1 MET 201 HB2 0.04 -0.13 0.20 -0.04 2.15 2.23 1ri3A1 MET 201 HB3 0.07 0.09 0.11 -0.04 2.03 2.26 1ri3A1 MET 201 HG2 0.05 0.08 0.09 -0.04 2.63 2.80 1ri3A1 MET 201 HG3 0.04 -0.01 0.15 -0.04 2.56 2.70 1ri3A1 MET 201 HE3 0.02 0.01 -0.06 -0.04 2.10 2.03 1ri3A1 GLU 202 H 0.03 0.10 0.12 -0.55 8.60 8.30 1ri3A1 GLU 202 HA 0.02 0.02 0.35 -0.75 4.29 3.93 1ri3A1 GLU 202 HB2 0.02 -0.07 -0.21 -0.04 2.09 1.78 1ri3A1 GLU 202 HB3 0.02 0.27 0.18 -0.04 1.99 2.42 1ri3A1 GLU 202 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 1ri3A1 GLU 202 HG3 0.02 -0.02 0.03 -0.04 2.34 2.32 1ri3A1 ASP 203 H 0.02 0.05 0.00 -0.55 8.40 7.93 1ri3A1 ASP 203 HA 0.02 -0.01 0.24 -0.75 4.63 4.12 1ri3A1 ASP 203 HB2 0.01 0.25 -0.12 -0.04 2.71 2.81 1ri3A1 ASP 203 HB3 0.01 -0.01 0.14 -0.04 2.70 2.81 1ri3A1 VAL 204 H 0.02 0.09 -1.16 -0.55 8.24 6.65 1ri3A1 VAL 204 HA 0.02 0.10 0.53 -0.75 4.13 4.02 1ri3A1 VAL 204 HB 0.02 0.10 0.19 -0.04 2.12 2.39 1ri3A1 VAL 204 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.80 1ri3A1 VAL 204 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 1ri3A1 PRO 205 HA 0.02 0.04 0.37 -0.51 4.44 4.36 1ri3A1 PRO 205 HB2 0.00 -0.10 0.06 -0.04 2.28 2.20 1ri3A1 PRO 205 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1ri3A1 PRO 205 HG2 0.01 0.05 0.10 -0.04 2.03 2.14 1ri3A1 PRO 205 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 1ri3A1 PRO 205 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 1ri3A1 PRO 205 HD3 0.01 0.44 0.42 -0.04 3.65 4.48 1ri3A1 MET 206 H 0.02 0.17 0.18 -0.55 8.47 8.29 1ri3A1 MET 206 HA -0.05 0.15 0.45 -0.75 4.52 4.32 1ri3A1 MET 206 HB2 0.08 0.03 0.14 -0.04 2.15 2.35 1ri3A1 MET 206 HB3 0.02 -0.01 0.03 -0.04 2.03 2.03 1ri3A1 MET 206 HG2 -0.09 -0.01 0.11 -0.04 2.63 2.60 1ri3A1 MET 206 HG3 0.02 0.03 0.06 -0.04 2.56 2.63 1ri3A1 MET 206 HE3 0.16 0.01 -0.00 -0.04 2.10 2.22 1ri3A1 GLU 207 H -0.02 -0.00 -0.35 -0.55 8.60 7.68 1ri3A1 GLU 207 HA -0.10 0.18 0.63 -0.75 4.29 4.25 1ri3A1 GLU 207 HB2 -0.02 0.02 -0.06 -0.04 2.09 1.99 1ri3A1 GLU 207 HB3 -0.05 0.02 0.08 -0.04 1.99 2.00 1ri3A1 GLU 207 HG2 -0.02 -0.10 -0.01 -0.04 2.34 2.18 1ri3A1 GLU 207 HG3 -0.02 0.04 -0.01 -0.04 2.34 2.30 1ri3A1 SER 208 H -0.01 0.30 -0.47 -0.55 8.46 7.73 1ri3A1 SER 208 HA 0.01 0.09 0.52 -0.75 4.49 4.35 1ri3A1 SER 208 HB2 0.01 -0.09 0.07 -0.04 3.95 3.90 1ri3A1 SER 208 HB3 0.01 0.24 0.01 -0.04 3.93 4.14 1ri3A1 VAL 209 H 0.01 0.13 -0.27 -0.55 8.24 7.56 1ri3A1 VAL 209 HA 0.09 0.00 0.42 -0.75 4.13 3.89 1ri3A1 VAL 209 HB 0.18 -0.03 0.10 -0.04 2.12 2.34 1ri3A1 VAL 209 HG13 0.00 0.02 0.03 -0.04 0.97 0.98 1ri3A1 VAL 209 HG23 0.10 0.04 -0.06 -0.04 0.95 0.98 1ri3A1 ARG 210 H 0.16 0.03 0.26 -0.55 8.46 8.35 1ri3A1 ARG 210 HA 0.33 0.20 0.95 -0.75 4.34 5.06 1ri3A1 ARG 210 HB2 0.16 0.01 0.14 -0.04 1.90 2.16 1ri3A1 ARG 210 HB3 0.12 0.10 -0.03 -0.04 1.80 1.95 1ri3A1 ARG 210 HG2 0.11 -0.04 0.13 -0.04 1.67 1.82 1ri3A1 ARG 210 HG3 0.14 0.00 -0.05 -0.04 1.67 1.72 1ri3A1 ARG 210 HD2 0.06 0.05 0.03 -0.04 3.22 3.31 1ri3A1 ARG 210 HD3 0.06 -0.02 0.03 -0.04 3.22 3.25 1ri3A1 GLU 211 H 0.15 0.09 0.22 -0.55 8.60 8.52 1ri3A1 GLU 211 HA -0.18 0.11 0.77 -0.75 4.29 4.25 1ri3A1 GLU 211 HB2 -0.22 0.14 0.17 -0.04 2.09 2.14 1ri3A1 GLU 211 HB3 0.20 0.05 -0.06 -0.04 1.99 2.13 1ri3A1 GLU 211 HG2 0.10 -0.13 -0.02 -0.04 2.34 2.25 1ri3A1 GLU 211 HG3 0.00 0.01 -0.16 -0.04 2.34 2.15 1ri3A1 TYR 212 H -0.59 0.62 0.35 -0.55 8.29 8.12 1ri3A1 TYR 212 HA -0.08 0.13 0.61 -0.75 4.56 4.47 1ri3A1 TYR 212 HB2 -0.08 0.08 -0.09 -0.04 3.06 2.92 1ri3A1 TYR 212 HB3 -0.23 0.00 -0.22 -0.04 2.98 2.49 1ri3A1 TYR 212 HD2 -0.73 0.06 -0.48 -0.04 7.15 5.96 1ri3A1 TYR 212 HE2 -0.51 -0.02 -0.32 -0.04 6.85 5.95 1ri3A1 ARG 213 H 0.12 0.66 0.33 -0.55 8.46 9.02 1ri3A1 ARG 213 HA -0.03 0.23 0.67 -0.75 4.34 4.46 1ri3A1 ARG 213 HB2 0.07 -0.05 0.12 -0.04 1.90 2.00 1ri3A1 ARG 213 HB3 0.03 -0.07 -0.09 -0.04 1.80 1.63 1ri3A1 ARG 213 HG2 0.02 0.06 -0.01 -0.04 1.67 1.70 1ri3A1 ARG 213 HG3 0.02 -0.01 -0.03 -0.04 1.67 1.61 1ri3A1 ARG 213 HD2 -0.01 0.14 -0.12 -0.04 3.22 3.19 1ri3A1 ARG 213 HD3 -0.05 -0.01 -0.28 -0.04 3.22 2.84 1ri3A1 PHE 214 H 0.13 0.77 0.19 -0.55 8.34 8.88 1ri3A1 PHE 214 HA 0.16 0.34 1.13 -0.75 4.62 5.50 1ri3A1 PHE 214 HB2 0.24 -0.00 -0.15 -0.04 3.15 3.20 1ri3A1 PHE 214 HB3 0.06 0.00 0.02 -0.04 3.06 3.10 1ri3A1 PHE 214 HD2 0.17 0.01 -0.10 -0.04 7.28 7.32 1ri3A1 PHE 214 HE2 0.10 -0.03 -0.10 -0.04 7.38 7.31 1ri3A1 PHE 214 HZ 0.11 -0.02 -0.10 -0.04 7.32 7.26 1ri3A1 THR 215 H -0.45 0.55 0.33 -0.55 8.28 8.16 1ri3A1 THR 215 HA -0.26 0.22 0.83 -0.75 4.39 4.43 1ri3A1 THR 215 HB -0.15 0.02 0.06 -0.04 4.32 4.21 1ri3A1 THR 215 HG23 -0.09 0.04 -0.03 -0.04 1.22 1.10 1ri3A1 LEU 216 H -0.20 0.62 0.15 -0.55 8.37 8.39 1ri3A1 LEU 216 HA -0.09 0.19 1.01 -0.75 4.35 4.71 1ri3A1 LEU 216 HB2 -0.12 -0.02 -0.10 -0.04 1.64 1.36 1ri3A1 LEU 216 HB3 -0.01 -0.14 0.09 -0.04 1.64 1.54 1ri3A1 LEU 216 HG 0.07 0.24 -0.26 -0.04 1.64 1.65 1ri3A1 LEU 216 HD13 0.17 0.02 -0.01 -0.04 0.93 1.08 1ri3A1 LEU 216 HD23 0.14 -0.03 -0.06 -0.04 0.89 0.90 1ri3A1 LEU 217 H 0.07 0.93 0.31 -0.55 8.37 9.13 1ri3A1 LEU 217 HA 0.01 -0.04 0.37 -0.75 4.35 3.94 1ri3A1 LEU 217 HB2 0.05 0.15 0.24 -0.04 1.64 2.04 1ri3A1 LEU 217 HB3 0.17 -0.09 0.18 -0.04 1.64 1.86 1ri3A1 LEU 217 HG 0.05 -0.03 -0.14 -0.04 1.64 1.48 1ri3A1 LEU 217 HD13 -0.01 -0.01 0.08 -0.04 0.93 0.94 1ri3A1 LEU 217 HD23 0.01 0.03 0.03 -0.04 0.89 0.91 1ri3A1 ASP 218 H 0.01 0.10 0.21 -0.55 8.40 8.17 1ri3A1 ASP 218 HA 0.02 0.01 0.37 -0.75 4.63 4.27 1ri3A1 ASP 218 HB2 0.04 -0.12 -0.29 -0.04 2.71 2.30 1ri3A1 ASP 218 HB3 0.04 0.09 0.19 -0.04 2.70 2.98 1ri3A1 SER 219 H 0.01 0.26 -0.11 -0.55 8.46 8.06 1ri3A1 SER 219 HA 0.03 0.08 0.62 -0.75 4.49 4.46 1ri3A1 SER 219 HB2 0.04 0.11 -0.28 -0.04 3.95 3.78 1ri3A1 SER 219 HB3 0.03 0.08 0.03 -0.04 3.93 4.04 1ri3A1 VAL 220 H 0.06 0.08 0.14 -0.55 8.24 7.97 1ri3A1 VAL 220 HA 0.03 0.08 0.46 -0.75 4.13 3.94 1ri3A1 VAL 220 HB 0.09 0.02 0.06 -0.04 2.12 2.25 1ri3A1 VAL 220 HG13 0.12 0.01 0.06 -0.04 0.97 1.12 1ri3A1 VAL 220 HG23 0.16 -0.01 -0.03 -0.04 0.95 1.03 1ri3A1 ASN 221 H 0.01 0.19 0.17 -0.55 8.53 8.36 1ri3A1 ASN 221 HA -0.04 0.09 0.98 -0.75 4.76 5.03 1ri3A1 ASN 221 HB2 -0.01 0.01 0.14 -0.04 2.88 2.97 1ri3A1 ASN 221 HB3 -0.02 0.02 0.01 -0.04 2.79 2.77 1ri3A1 ASN 221 HD21 0.00 0.11 0.01 -0.04 7.03 7.11 1ri3A1 ASN 221 HD22 0.00 -0.06 0.07 -0.04 7.74 7.70 1ri3A1 ASN 222 H -0.04 0.14 0.00 -0.55 8.53 8.08 1ri3A1 ASN 222 HA 0.00 -0.00 0.12 -0.75 4.76 4.13 1ri3A1 ASN 222 HB2 -0.01 -0.03 -0.09 -0.04 2.88 2.72 1ri3A1 ASN 222 HB3 -0.00 0.15 -0.00 -0.04 2.79 2.90 1ri3A1 ASN 222 HD21 -0.00 -0.01 0.02 -0.04 7.03 7.00 1ri3A1 ASN 222 HD22 -0.00 0.02 0.06 -0.04 7.74 7.77 1ri3A1 CYS 223 H 0.03 0.59 -0.17 -0.55 8.50 8.41 1ri3A1 CYS 223 HA 0.02 0.07 0.47 -0.75 4.58 4.38 1ri3A1 CYS 223 HB2 0.11 -0.12 0.01 -0.04 2.97 2.93 1ri3A1 CYS 223 HB3 0.22 -0.02 0.06 -0.04 2.97 3.20 1ri3A1 ILE 224 H -0.04 0.13 0.24 -0.55 8.25 8.03 1ri3A1 ILE 224 HA -0.19 0.18 0.64 -0.75 4.18 4.06 1ri3A1 ILE 224 HB -0.10 -0.05 0.21 -0.04 1.89 1.90 1ri3A1 ILE 224 HG12 -0.06 0.07 0.03 -0.04 1.49 1.48 1ri3A1 ILE 224 HG13 -0.06 -0.02 0.02 -0.04 1.21 1.11 1ri3A1 ILE 224 HG23 -0.40 -0.01 -0.17 -0.04 0.93 0.30 1ri3A1 ILE 224 HD13 -0.11 0.02 -0.09 -0.04 0.88 0.66 1ri3A1 GLU 225 H -0.57 0.67 0.41 -0.55 8.60 8.57 1ri3A1 GLU 225 HA -0.33 0.09 0.77 -0.75 4.29 4.06 1ri3A1 GLU 225 HB2 -1.83 -0.02 -0.06 -0.04 2.09 0.14 1ri3A1 GLU 225 HB3 -0.43 -0.01 -0.08 -0.04 1.99 1.43 1ri3A1 GLU 225 HG2 -0.15 0.16 -0.32 -0.04 2.34 2.00 1ri3A1 GLU 225 HG3 -0.17 -0.04 -0.14 -0.04 2.34 1.95 1ri3A1 TYR 226 H -0.19 0.14 0.04 -0.55 8.29 7.73 1ri3A1 TYR 226 HA -0.14 0.17 1.03 -0.75 4.56 4.87 1ri3A1 TYR 226 HB2 0.03 0.12 0.03 -0.04 3.06 3.19 1ri3A1 TYR 226 HB3 0.06 0.20 0.03 -0.04 2.98 3.23 1ri3A1 TYR 226 HD2 0.03 0.02 -0.04 -0.04 7.15 7.11 1ri3A1 TYR 226 HE2 0.06 -0.02 -0.02 -0.04 6.85 6.83 1ri3A1 PHE 227 H 0.17 0.68 0.18 -0.55 8.34 8.82 1ri3A1 PHE 227 HA 0.07 -0.01 0.35 -0.75 4.62 4.28 1ri3A1 PHE 227 HB2 0.05 0.13 0.01 -0.04 3.15 3.31 1ri3A1 PHE 227 HB3 -0.02 -0.06 -0.14 -0.04 3.06 2.80 1ri3A1 PHE 227 HD2 0.02 -0.03 -0.28 -0.04 7.28 6.95 1ri3A1 PHE 227 HE2 -0.15 -0.02 -0.17 -0.04 7.38 7.00 1ri3A1 PHE 227 HZ -0.23 0.00 -0.18 -0.04 7.32 6.87 1ri3A1 VAL 228 H 0.05 0.10 0.08 -0.55 8.24 7.92 1ri3A1 VAL 228 HA -1.41 0.20 0.72 -0.75 4.13 2.89 1ri3A1 VAL 228 HB -0.08 -0.04 0.18 -0.04 2.12 2.14 1ri3A1 VAL 228 HG13 -0.18 -0.02 -0.27 -0.04 0.97 0.46 1ri3A1 VAL 228 HG23 -0.25 0.02 -0.05 -0.04 0.95 0.64 1ri3A1 ASP 229 H -0.37 0.31 0.03 -0.55 8.40 7.82 1ri3A1 ASP 229 HA 0.03 0.09 0.53 -0.75 4.63 4.52 1ri3A1 ASP 229 HB2 0.11 0.16 0.08 -0.04 2.71 3.02 1ri3A1 ASP 229 HB3 0.24 0.00 0.19 -0.04 2.70 3.09 1ri3A1 PHE 230 H 0.18 0.30 0.21 -0.55 8.34 8.47 1ri3A1 PHE 230 HA 0.11 0.09 0.26 -0.75 4.62 4.33 1ri3A1 PHE 230 HB2 0.00 0.05 0.17 -0.04 3.15 3.33 1ri3A1 PHE 230 HB3 0.03 -0.02 0.09 -0.04 3.06 3.13 1ri3A1 PHE 230 HD2 0.06 0.00 -0.09 -0.04 7.28 7.21 1ri3A1 PHE 230 HE2 0.05 0.03 -0.05 -0.04 7.38 7.37 1ri3A1 PHE 230 HZ -0.01 0.07 -0.01 -0.04 7.32 7.33 1ri3A1 THR 231 H 0.20 0.13 -0.04 -0.55 8.28 8.02 1ri3A1 THR 231 HA 0.16 0.11 0.42 -0.75 4.39 4.32 1ri3A1 THR 231 HB 0.09 -0.02 0.05 -0.04 4.32 4.39 1ri3A1 THR 231 HG23 0.07 0.03 -0.11 -0.04 1.22 1.17 1ri3A1 ARG 232 H 0.09 0.08 -0.27 -0.55 8.46 7.80 1ri3A1 ARG 232 HA 0.02 0.09 0.40 -0.75 4.34 4.09 1ri3A1 ARG 232 HB2 0.06 -0.03 0.07 -0.04 1.90 1.96 1ri3A1 ARG 232 HB3 0.11 0.10 0.04 -0.04 1.80 2.00 1ri3A1 ARG 232 HG2 -0.04 0.02 -0.08 -0.04 1.67 1.53 1ri3A1 ARG 232 HG3 -0.00 0.01 0.05 -0.04 1.67 1.68 1ri3A1 ARG 232 HD2 0.04 -0.01 0.01 -0.04 3.22 3.21 1ri3A1 ARG 232 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1ri3A1 MET 233 H 0.09 0.37 -0.32 -0.55 8.47 8.06 1ri3A1 MET 233 HA -0.19 0.05 0.40 -0.75 4.52 4.02 1ri3A1 MET 233 HB2 0.34 -0.01 0.02 -0.04 2.15 2.46 1ri3A1 MET 233 HB3 -0.01 0.15 0.14 -0.04 2.03 2.27 1ri3A1 MET 233 HG2 -0.04 0.02 -0.36 -0.04 2.63 2.20 1ri3A1 MET 233 HG3 -0.20 0.00 -0.05 -0.04 2.56 2.27 1ri3A1 MET 233 HE3 -0.07 -0.01 -0.08 -0.04 2.10 1.89 1ri3A1 VAL 234 H 0.01 0.55 0.00 -0.55 8.24 8.26 1ri3A1 VAL 234 HA 0.47 0.02 0.37 -0.75 4.13 4.24 1ri3A1 VAL 234 HB 0.12 0.06 0.15 -0.04 2.12 2.41 1ri3A1 VAL 234 HG13 0.20 -0.01 -0.03 -0.04 0.97 1.08 1ri3A1 VAL 234 HG23 0.03 0.08 0.03 -0.04 0.95 1.05 1ri3A1 ASP 235 H 0.05 0.53 -0.24 -0.55 8.40 8.18 1ri3A1 ASP 235 HA 0.06 0.02 0.42 -0.75 4.63 4.37 1ri3A1 ASP 235 HB2 0.00 0.07 0.18 -0.04 2.71 2.92 1ri3A1 ASP 235 HB3 0.01 -0.02 0.00 -0.04 2.70 2.65 1ri3A1 GLY 236 H -0.09 0.66 -0.01 -0.55 8.43 8.44 1ri3A1 GLY 236 HA2 -0.09 -0.01 0.36 -0.51 4.01 3.76 1ri3A1 GLY 236 HA3 -0.23 0.03 0.32 -0.51 4.01 3.62 1ri3A1 PHE 237 H -0.16 0.56 -0.21 -0.55 8.34 7.98 1ri3A1 PHE 237 HA -0.12 0.03 0.44 -0.75 4.62 4.21 1ri3A1 PHE 237 HB2 -0.24 0.07 0.13 -0.04 3.15 3.07 1ri3A1 PHE 237 HB3 -0.14 0.07 -0.08 -0.04 3.06 2.87 1ri3A1 PHE 237 HD2 -1.13 -0.01 -0.09 -0.04 7.28 6.01 1ri3A1 PHE 237 HE2 -0.38 0.00 -0.03 -0.04 7.38 6.93 1ri3A1 PHE 237 HZ -0.50 -0.04 -0.06 -0.04 7.32 6.68 1ri3A1 LYS 238 H 0.16 0.68 0.07 -0.55 8.42 8.77 1ri3A1 LYS 238 HA 0.12 0.10 0.44 -0.75 4.32 4.22 1ri3A1 LYS 238 HB2 0.13 0.14 0.22 -0.04 1.87 2.32 1ri3A1 LYS 238 HB3 0.07 0.03 0.09 -0.04 1.79 1.94 1ri3A1 LYS 238 HG2 0.07 -0.07 0.02 -0.04 1.46 1.44 1ri3A1 LYS 238 HG3 0.06 -0.02 0.06 -0.04 1.46 1.52 1ri3A1 LYS 238 HD2 0.10 0.07 0.04 -0.04 1.69 1.86 1ri3A1 LYS 238 HD3 0.11 -0.07 0.09 -0.04 1.68 1.78 1ri3A1 LYS 238 HE2 0.05 -0.03 0.02 -0.04 2.99 3.00 1ri3A1 LYS 238 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 1ri3A1 ARG 239 H 0.05 0.42 -0.55 -0.55 8.46 7.83 1ri3A1 ARG 239 HA 0.02 0.03 0.56 -0.75 4.34 4.20 1ri3A1 ARG 239 HB2 0.01 -0.02 0.07 -0.04 1.90 1.91 1ri3A1 ARG 239 HB3 -0.00 0.23 0.10 -0.04 1.80 2.08 1ri3A1 ARG 239 HG2 -0.00 0.01 0.09 -0.04 1.67 1.72 1ri3A1 ARG 239 HG3 0.00 -0.05 0.09 -0.04 1.67 1.67 1ri3A1 ARG 239 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.11 1ri3A1 ARG 239 HD3 -0.02 0.02 -0.00 -0.04 3.22 3.17 1ri3A1 LEU 240 H 0.07 0.58 -0.29 -0.55 8.37 8.18 1ri3A1 LEU 240 HA 0.01 0.16 0.90 -0.75 4.35 4.67 1ri3A1 LEU 240 HB2 0.11 0.01 0.14 -0.04 1.64 1.86 1ri3A1 LEU 240 HB3 0.03 -0.04 0.17 -0.04 1.64 1.76 1ri3A1 LEU 240 HG 0.01 0.23 -0.10 -0.04 1.64 1.74 1ri3A1 LEU 240 HD13 0.02 -0.04 -0.17 -0.04 0.93 0.70 1ri3A1 LEU 240 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 1ri3A1 GLY 241 H 0.04 0.25 -0.17 -0.55 8.43 8.01 1ri3A1 GLY 241 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 1ri3A1 GLY 241 HA3 0.00 0.14 0.71 -0.51 4.01 4.35 1ri3A1 LEU 242 H 0.06 0.51 -0.02 -0.55 8.37 8.38 1ri3A1 LEU 242 HA -0.00 0.42 0.94 -0.75 4.35 4.95 1ri3A1 LEU 242 HB2 -0.09 -0.02 -0.03 -0.04 1.64 1.47 1ri3A1 LEU 242 HB3 -0.13 -0.10 -0.23 -0.04 1.64 1.14 1ri3A1 LEU 242 HG -0.14 0.00 -0.40 -0.04 1.64 1.06 1ri3A1 LEU 242 HD13 -0.06 0.02 -0.35 -0.04 0.93 0.50 1ri3A1 LEU 242 HD23 -0.61 -0.02 -0.18 -0.04 0.89 0.04 1ri3A1 SER 243 H 0.05 0.59 0.32 -0.55 8.46 8.87 1ri3A1 SER 243 HA 0.20 0.16 0.98 -0.75 4.49 5.07 1ri3A1 SER 243 HB2 0.04 -0.01 0.10 -0.04 3.95 4.04 1ri3A1 SER 243 HB3 0.05 0.01 -0.05 -0.04 3.93 3.90 1ri3A1 LEU 244 H -0.03 0.10 0.17 -0.55 8.37 8.06 1ri3A1 LEU 244 HA -0.88 0.07 0.56 -0.75 4.35 3.35 1ri3A1 LEU 244 HB2 -0.35 -0.03 0.12 -0.04 1.64 1.34 1ri3A1 LEU 244 HB3 -0.10 0.01 0.12 -0.04 1.64 1.63 1ri3A1 LEU 244 HG -0.14 -0.01 -0.18 -0.04 1.64 1.27 1ri3A1 LEU 244 HD13 -0.49 0.04 0.02 -0.04 0.93 0.46 1ri3A1 LEU 244 HD23 0.15 -0.01 -0.06 -0.04 0.89 0.93 1ri3A1 VAL 245 H -0.25 0.56 0.51 -0.55 8.24 8.51 1ri3A1 VAL 245 HA -0.02 0.17 0.93 -0.75 4.13 4.46 1ri3A1 VAL 245 HB 0.11 -0.02 0.09 -0.04 2.12 2.25 1ri3A1 VAL 245 HG13 -0.01 0.04 -0.19 -0.04 0.97 0.77 1ri3A1 VAL 245 HG23 0.12 0.09 -0.24 -0.04 0.95 0.87 1ri3A1 GLU 246 H -0.14 0.11 0.32 -0.55 8.60 8.34 1ri3A1 GLU 246 HA 0.00 0.11 0.57 -0.75 4.29 4.23 1ri3A1 GLU 246 HB2 0.08 0.24 -0.20 -0.04 2.09 2.16 1ri3A1 GLU 246 HB3 -0.07 -0.09 -0.03 -0.04 1.99 1.76 1ri3A1 GLU 246 HG2 0.04 0.03 -0.13 -0.04 2.34 2.24 1ri3A1 GLU 246 HG3 -0.04 -0.05 -0.32 -0.04 2.34 1.90 1ri3A1 ARG 247 H 0.00 0.25 0.04 -0.55 8.46 8.21 1ri3A1 ARG 247 HA 0.00 0.50 0.83 -0.75 4.34 4.92 1ri3A1 ARG 247 HB2 0.05 0.00 -0.15 -0.04 1.90 1.77 1ri3A1 ARG 247 HB3 -0.03 -0.01 0.14 -0.04 1.80 1.86 1ri3A1 ARG 247 HG2 -0.07 -0.03 -0.11 -0.04 1.67 1.41 1ri3A1 ARG 247 HG3 0.07 0.02 0.07 -0.04 1.67 1.79 1ri3A1 ARG 247 HD2 -0.39 0.01 -0.02 -0.04 3.22 2.78 1ri3A1 ARG 247 HD3 -0.25 -0.00 -0.03 -0.04 3.22 2.89 1ri3A1 LYS 248 H -0.03 0.50 0.29 -0.55 8.42 8.63 1ri3A1 LYS 248 HA 0.04 0.12 0.88 -0.75 4.32 4.60 1ri3A1 LYS 248 HB2 0.08 0.05 -0.24 -0.04 1.87 1.72 1ri3A1 LYS 248 HB3 0.07 0.00 0.04 -0.04 1.79 1.86 1ri3A1 LYS 248 HG2 0.23 -0.03 -0.09 -0.04 1.46 1.52 1ri3A1 LYS 248 HG3 0.11 -0.02 0.08 -0.04 1.46 1.58 1ri3A1 LYS 248 HD2 0.13 0.05 -0.04 -0.04 1.69 1.79 1ri3A1 LYS 248 HD3 0.38 0.02 -0.06 -0.04 1.68 1.99 1ri3A1 LYS 248 HE2 0.16 -0.06 -0.36 -0.04 2.99 2.70 1ri3A1 LYS 248 HE3 0.09 -0.02 -0.13 -0.04 2.99 2.89 1ri3A1 GLY 249 H 0.07 0.16 0.17 -0.55 8.43 8.28 1ri3A1 GLY 249 HA2 0.12 0.10 0.54 -0.51 4.01 4.27 1ri3A1 GLY 249 HA3 0.10 0.04 0.38 -0.51 4.01 4.02 1ri3A1 PHE 250 H 0.37 0.65 0.33 -0.55 8.34 9.15 1ri3A1 PHE 250 HA 0.15 0.05 0.33 -0.75 4.62 4.40 1ri3A1 PHE 250 HB2 0.10 0.28 0.22 -0.04 3.15 3.71 1ri3A1 PHE 250 HB3 0.09 -0.04 -0.09 -0.04 3.06 2.98 1ri3A1 PHE 250 HD2 0.06 -0.06 -0.19 -0.04 7.28 7.06 1ri3A1 PHE 250 HE2 0.06 0.02 -0.14 -0.04 7.38 7.29 1ri3A1 PHE 250 HZ -0.29 -0.03 -0.08 -0.04 7.32 6.88 1ri3A1 ILE 251 H 0.22 0.15 -0.16 -0.55 8.25 7.92 1ri3A1 ILE 251 HA 0.21 0.10 0.27 -0.75 4.18 4.00 1ri3A1 ILE 251 HB 0.11 -0.05 0.04 -0.04 1.89 1.95 1ri3A1 ILE 251 HG12 0.11 -0.03 -0.06 -0.04 1.49 1.47 1ri3A1 ILE 251 HG13 0.06 0.06 0.00 -0.04 1.21 1.30 1ri3A1 ILE 251 HG23 0.12 0.02 -0.17 -0.04 0.93 0.86 1ri3A1 ILE 251 HD13 0.04 0.02 -0.05 -0.04 0.88 0.84 1ri3A1 ASP 252 H 0.15 0.04 -0.22 -0.55 8.40 7.83 1ri3A1 ASP 252 HA 0.10 0.08 0.43 -0.75 4.63 4.49 1ri3A1 ASP 252 HB2 0.11 -0.10 0.13 -0.04 2.71 2.81 1ri3A1 ASP 252 HB3 0.11 0.07 -0.05 -0.04 2.70 2.79 1ri3A1 PHE 253 H 0.28 0.68 -0.13 -0.55 8.34 8.63 1ri3A1 PHE 253 HA 0.02 0.01 0.34 -0.75 4.62 4.24 1ri3A1 PHE 253 HB2 0.02 -0.02 -0.07 -0.04 3.15 3.04 1ri3A1 PHE 253 HB3 0.00 0.09 0.03 -0.04 3.06 3.14 1ri3A1 PHE 253 HD2 -0.08 -0.02 -0.10 -0.04 7.28 7.04 1ri3A1 PHE 253 HE2 -0.11 0.07 -0.03 -0.04 7.38 7.27 1ri3A1 PHE 253 HZ -0.09 0.05 -0.16 -0.04 7.32 7.08 1ri3A1 TYR 254 H 0.33 0.58 -0.30 -0.55 8.29 8.36 1ri3A1 TYR 254 HA 0.13 -0.01 0.32 -0.75 4.56 4.24 1ri3A1 TYR 254 HB2 0.14 0.04 0.03 -0.04 3.06 3.23 1ri3A1 TYR 254 HB3 0.10 0.15 0.17 -0.04 2.98 3.36 1ri3A1 TYR 254 HD2 0.19 0.00 -0.07 -0.04 7.15 7.22 1ri3A1 TYR 254 HE2 -0.10 0.04 -0.11 -0.04 6.85 6.64 1ri3A1 GLU 255 H 0.14 0.55 -0.09 -0.55 8.60 8.66 1ri3A1 GLU 255 HA -0.16 0.03 0.39 -0.75 4.29 3.79 1ri3A1 GLU 255 HB2 0.03 0.06 0.19 -0.04 2.09 2.33 1ri3A1 GLU 255 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.92 1ri3A1 GLU 255 HG2 0.10 -0.04 0.03 -0.04 2.34 2.39 1ri3A1 GLU 255 HG3 0.16 0.54 0.16 -0.04 2.34 3.17 1ri3A1 ASP 256 H -0.04 0.58 -0.05 -0.55 8.40 8.34 1ri3A1 ASP 256 HA -0.07 0.02 0.35 -0.75 4.63 4.17 1ri3A1 ASP 256 HB2 -0.15 0.07 0.15 -0.04 2.71 2.73 1ri3A1 ASP 256 HB3 -0.11 -0.01 -0.03 -0.04 2.70 2.50 1ri3A1 GLU 257 H -0.29 0.65 -0.06 -0.55 8.60 8.34 1ri3A1 GLU 257 HA -0.19 0.03 0.40 -0.75 4.29 3.77 1ri3A1 GLU 257 HB2 -0.27 0.08 0.04 -0.04 2.09 1.90 1ri3A1 GLU 257 HB3 -0.32 -0.04 0.01 -0.04 1.99 1.60 1ri3A1 GLU 257 HG2 -1.08 0.17 0.09 -0.04 2.34 1.49 1ri3A1 GLU 257 HG3 -1.21 -0.06 -0.04 -0.04 2.34 0.99 1ri3A1 GLY 258 H -0.12 0.52 -0.31 -0.55 8.43 7.97 1ri3A1 GLY 258 HA2 0.00 0.06 0.44 -0.51 4.01 4.01 1ri3A1 GLY 258 HA3 -0.28 0.07 0.28 -0.51 4.01 3.57 1ri3A1 ARG 259 H -0.10 0.46 -0.24 -0.55 8.46 8.02 1ri3A1 ARG 259 HA -0.07 0.08 0.64 -0.75 4.34 4.23 1ri3A1 ARG 259 HB2 -0.07 0.08 0.07 -0.04 1.90 1.94 1ri3A1 ARG 259 HB3 -0.05 -0.07 0.11 -0.04 1.80 1.75 1ri3A1 ARG 259 HG2 -0.07 -0.06 -0.02 -0.04 1.67 1.48 1ri3A1 ARG 259 HG3 -0.10 0.17 0.01 -0.04 1.67 1.70 1ri3A1 ARG 259 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.07 1ri3A1 ARG 259 HD3 -0.04 -0.07 -0.05 -0.04 3.22 3.02 1ri3A1 ARG 260 H -0.07 0.09 -0.43 -0.55 8.46 7.51 1ri3A1 ARG 260 HA -0.05 0.13 0.85 -0.75 4.34 4.52 1ri3A1 ARG 260 HB2 -0.09 0.01 0.10 -0.04 1.90 1.89 1ri3A1 ARG 260 HB3 -0.06 -0.05 0.04 -0.04 1.80 1.68 1ri3A1 ARG 260 HG2 -0.05 -0.04 -0.04 -0.04 1.67 1.50 1ri3A1 ARG 260 HG3 -0.07 0.11 -0.13 -0.04 1.67 1.54 1ri3A1 ARG 260 HD2 -0.12 -0.03 -0.25 -0.04 3.22 2.77 1ri3A1 ARG 260 HD3 -0.08 -0.03 -0.06 -0.04 3.22 3.01 1ri3A1 ASN 261 H -0.03 0.47 -0.06 -0.55 8.53 8.37 1ri3A1 ASN 261 HA -0.02 0.19 0.95 -0.75 4.76 5.12 1ri3A1 ASN 261 HB2 0.03 0.23 0.23 -0.04 2.88 3.32 1ri3A1 ASN 261 HB3 0.03 -0.23 0.19 -0.04 2.79 2.74 1ri3A1 ASN 261 HD21 -0.07 0.04 -0.02 -0.04 7.03 6.94 1ri3A1 ASN 261 HD22 -0.06 -0.04 0.01 -0.04 7.74 7.61 1ri3A1 PRO 262 HA -0.05 0.14 0.46 -0.51 4.44 4.48 1ri3A1 PRO 262 HB2 -0.03 -0.02 0.04 -0.04 2.28 2.23 1ri3A1 PRO 262 HB3 -0.04 0.10 0.06 -0.04 2.02 2.09 1ri3A1 PRO 262 HG2 -0.02 -0.02 -0.07 -0.04 2.03 1.88 1ri3A1 PRO 262 HG3 -0.03 0.06 -0.04 -0.04 2.03 1.99 1ri3A1 PRO 262 HD2 -0.02 0.22 -0.04 -0.04 3.68 3.80 1ri3A1 PRO 262 HD3 -0.03 0.17 -0.54 -0.04 3.65 3.21 1ri3A1 GLU 263 H -0.00 0.08 -0.58 -0.55 8.60 7.56 1ri3A1 GLU 263 HA -0.00 0.12 0.48 -0.75 4.29 4.13 1ri3A1 GLU 263 HB2 0.01 0.05 -0.01 -0.04 2.09 2.10 1ri3A1 GLU 263 HB3 -0.00 0.05 0.06 -0.04 1.99 2.05 1ri3A1 GLU 263 HG2 0.01 -0.10 0.01 -0.04 2.34 2.21 1ri3A1 GLU 263 HG3 0.00 0.07 0.05 -0.04 2.34 2.42 1ri3A1 LEU 264 H 0.05 0.19 0.02 -0.55 8.37 8.07 1ri3A1 LEU 264 HA 0.06 0.07 0.38 -0.75 4.35 4.10 1ri3A1 LEU 264 HB2 0.06 0.01 0.09 -0.04 1.64 1.76 1ri3A1 LEU 264 HB3 0.17 0.08 0.03 -0.04 1.64 1.89 1ri3A1 LEU 264 HG 0.30 -0.01 -0.03 -0.04 1.64 1.87 1ri3A1 LEU 264 HD13 0.07 -0.01 0.04 -0.04 0.93 1.00 1ri3A1 LEU 264 HD23 0.00 0.01 -0.05 -0.04 0.89 0.80 1ri3A1 SER 265 H 0.02 0.10 -1.00 -0.55 8.46 7.03 1ri3A1 SER 265 HA -0.26 0.04 0.49 -0.75 4.49 4.01 1ri3A1 SER 265 HB2 -0.18 0.09 0.09 -0.04 3.95 3.90 1ri3A1 SER 265 HB3 -0.08 0.12 0.08 -0.04 3.93 4.01 1ri3A1 LYS 266 H -0.03 0.48 -0.07 -0.55 8.42 8.25 1ri3A1 LYS 266 HA -0.04 0.07 0.52 -0.75 4.32 4.12 1ri3A1 LYS 266 HB2 -0.02 0.08 0.19 -0.04 1.87 2.07 1ri3A1 LYS 266 HB3 -0.01 0.09 0.12 -0.04 1.79 1.95 1ri3A1 LYS 266 HG2 -0.02 -0.03 0.10 -0.04 1.46 1.47 1ri3A1 LYS 266 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.41 1ri3A1 LYS 266 HD2 -0.00 0.00 -0.09 -0.04 1.69 1.56 1ri3A1 LYS 266 HD3 -0.01 0.01 -0.15 -0.04 1.68 1.49 1ri3A1 LYS 266 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.90 1ri3A1 LYS 266 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1ri3A1 LYS 267 H 0.00 0.15 -0.56 -0.55 8.42 7.46 1ri3A1 LYS 267 HA 0.01 0.02 0.30 -0.75 4.32 3.89 1ri3A1 LYS 267 HB2 0.05 0.23 -0.00 -0.04 1.87 2.10 1ri3A1 LYS 267 HB3 0.04 -0.06 0.10 -0.04 1.79 1.82 1ri3A1 LYS 267 HG2 0.03 0.06 0.05 -0.04 1.46 1.56 1ri3A1 LYS 267 HG3 0.04 -0.04 0.04 -0.04 1.46 1.46 1ri3A1 LYS 267 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1ri3A1 LYS 267 HD3 0.02 0.01 -0.04 -0.04 1.68 1.62 1ri3A1 LYS 267 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.91 1ri3A1 LYS 267 HE3 0.01 0.03 -0.11 -0.04 2.99 2.88 1ri3A1 MET 268 H -0.02 0.33 -0.93 -0.55 8.47 7.30 1ri3A1 MET 268 HA 0.00 0.07 0.39 -0.75 4.52 4.23 1ri3A1 MET 268 HB2 0.01 -0.16 0.04 -0.04 2.15 2.00 1ri3A1 MET 268 HB3 0.02 0.13 -0.05 -0.04 2.03 2.10 1ri3A1 MET 268 HG2 -0.05 0.06 -0.18 -0.04 2.63 2.42 1ri3A1 MET 268 HG3 0.01 -0.07 -0.19 -0.04 2.56 2.27 1ri3A1 MET 268 HE3 0.10 -0.01 -0.09 -0.04 2.10 2.06 1ri3A1 GLY 269 H -0.00 0.10 0.05 -0.55 8.43 8.03 1ri3A1 GLY 269 HA2 -0.01 0.11 0.42 -0.51 4.01 4.01 1ri3A1 GLY 269 HA3 -0.00 -0.06 0.41 -0.51 4.01 3.84 1ri3A1 LEU 270 H -0.06 0.79 -0.25 -0.55 8.37 8.30 1ri3A1 LEU 270 HA -0.01 0.01 0.28 -0.75 4.35 3.88 1ri3A1 LEU 270 HB2 -0.18 0.40 0.17 -0.04 1.64 1.98 1ri3A1 LEU 270 HB3 -0.21 -0.26 0.22 -0.04 1.64 1.35 1ri3A1 LEU 270 HG -0.12 -0.01 -0.02 -0.04 1.64 1.45 1ri3A1 LEU 270 HD13 -0.23 -0.01 -0.14 -0.04 0.93 0.51 1ri3A1 LEU 270 HD23 -1.19 -0.01 0.03 -0.04 0.89 -0.32 1ri3A1 GLY 271 H -0.15 0.12 0.06 -0.55 8.43 7.91 1ri3A1 GLY 271 HA2 -0.08 0.02 0.32 -0.51 4.01 3.76 1ri3A1 GLY 271 HA3 -0.03 0.04 0.49 -0.51 4.01 4.00 1ri3A1 CYS 272 H 0.01 0.19 0.20 -0.55 8.50 8.36 1ri3A1 CYS 272 HA 0.06 0.16 0.70 -0.75 4.58 4.74 1ri3A1 CYS 272 HB2 0.02 0.04 0.07 -0.04 2.97 3.05 1ri3A1 CYS 272 HB3 0.03 -0.10 -0.00 -0.04 2.97 2.86 1ri3A1 LEU 273 H 0.05 0.24 0.08 -0.55 8.37 8.18 1ri3A1 LEU 273 HA 0.00 0.06 0.59 -0.75 4.35 4.25 1ri3A1 LEU 273 HB2 0.02 0.00 -0.06 -0.04 1.64 1.56 1ri3A1 LEU 273 HB3 -0.04 -0.07 -0.13 -0.04 1.64 1.36 1ri3A1 LEU 273 HG 0.02 0.20 -0.46 -0.04 1.64 1.37 1ri3A1 LEU 273 HD13 -0.33 -0.02 -0.17 -0.04 0.93 0.37 1ri3A1 LEU 273 HD23 -0.07 0.00 -0.05 -0.04 0.89 0.73 1ri3A1 THR 274 H 0.01 0.12 0.09 -0.55 8.28 7.96 1ri3A1 THR 274 HA 0.04 0.16 0.35 -0.75 4.39 4.19 1ri3A1 THR 274 HB 0.08 0.05 0.20 -0.04 4.32 4.61 1ri3A1 THR 274 HG23 0.06 0.05 0.10 -0.04 1.22 1.40 1ri3A1 ARG 275 H 0.06 0.18 0.21 -0.55 8.46 8.35 1ri3A1 ARG 275 HA 0.04 0.20 0.54 -0.75 4.34 4.38 1ri3A1 ARG 275 HB2 0.06 -0.05 0.16 -0.04 1.90 2.04 1ri3A1 ARG 275 HB3 0.06 0.07 0.03 -0.04 1.80 1.92 1ri3A1 ARG 275 HG2 0.04 -0.03 0.10 -0.04 1.67 1.73 1ri3A1 ARG 275 HG3 0.04 0.05 0.07 -0.04 1.67 1.79 1ri3A1 ARG 275 HD2 0.03 0.03 0.03 -0.04 3.22 3.27 1ri3A1 ARG 275 HD3 0.04 -0.01 0.05 -0.04 3.22 3.26 1ri3A1 GLU 276 H 0.13 0.11 0.01 -0.55 8.60 8.30 1ri3A1 GLU 276 HA 0.19 0.16 0.42 -0.75 4.29 4.30 1ri3A1 GLU 276 HB2 0.39 0.00 0.08 -0.04 2.09 2.53 1ri3A1 GLU 276 HB3 0.52 -0.04 0.04 -0.04 1.99 2.48 1ri3A1 GLU 276 HG2 0.13 0.08 0.06 -0.04 2.34 2.58 1ri3A1 GLU 276 HG3 0.12 0.00 0.09 -0.04 2.34 2.52 1ri3A1 GLU 277 H 0.03 0.05 -0.47 -0.55 8.60 7.67 1ri3A1 GLU 277 HA -0.45 0.08 0.45 -0.75 4.29 3.61 1ri3A1 GLU 277 HB2 -0.09 0.10 -0.07 -0.04 2.09 1.99 1ri3A1 GLU 277 HB3 -0.21 0.04 -0.07 -0.04 1.99 1.71 1ri3A1 GLU 277 HG2 -0.70 0.05 0.00 -0.04 2.34 1.65 1ri3A1 GLU 277 HG3 -0.11 -0.09 -0.01 -0.04 2.34 2.09 1ri3A1 SER 278 H -0.00 0.35 -0.39 -0.55 8.46 7.87 1ri3A1 SER 278 HA -0.03 0.02 0.36 -0.75 4.49 4.07 1ri3A1 SER 278 HB2 0.03 0.14 0.10 -0.04 3.95 4.17 1ri3A1 SER 278 HB3 0.02 -0.06 0.00 -0.04 3.93 3.86 1ri3A1 GLU 279 H 0.04 0.30 -0.41 -0.55 8.60 7.99 1ri3A1 GLU 279 HA 0.01 0.07 0.28 -0.75 4.29 3.90 1ri3A1 GLU 279 HB2 0.18 0.05 0.04 -0.04 2.09 2.32 1ri3A1 GLU 279 HB3 0.20 0.02 -0.10 -0.04 1.99 2.07 1ri3A1 GLU 279 HG2 0.11 0.32 0.16 -0.04 2.34 2.89 1ri3A1 GLU 279 HG3 0.21 -0.11 0.03 -0.04 2.34 2.43 1ri3A1 VAL 280 H -0.03 0.24 -0.31 -0.55 8.24 7.59 1ri3A1 VAL 280 HA -0.29 0.06 0.32 -0.75 4.13 3.46 1ri3A1 VAL 280 HB -0.07 0.09 0.09 -0.04 2.12 2.19 1ri3A1 VAL 280 HG13 0.10 -0.00 -0.14 -0.04 0.97 0.89 1ri3A1 VAL 280 HG23 0.13 0.03 -0.02 -0.04 0.95 1.04 1ri3A1 VAL 281 H -0.04 0.45 -0.09 -0.55 8.24 8.01 1ri3A1 VAL 281 HA 0.13 0.02 0.38 -0.75 4.13 3.91 1ri3A1 VAL 281 HB -0.01 0.04 0.07 -0.04 2.12 2.18 1ri3A1 VAL 281 HG13 0.17 -0.02 -0.19 -0.04 0.97 0.88 1ri3A1 VAL 281 HG23 -0.06 0.05 0.01 -0.04 0.95 0.91 1ri3A1 GLY 282 H -0.01 0.84 -0.27 -0.55 8.43 8.45 1ri3A1 GLY 282 HA2 0.06 -0.19 0.37 -0.51 4.01 3.74 1ri3A1 GLY 282 HA3 -0.00 0.08 0.31 -0.51 4.01 3.88 1ri3A1 ILE 283 H -0.14 0.37 -0.71 -0.55 8.25 7.22 1ri3A1 ILE 283 HA -0.26 0.03 0.53 -0.75 4.18 3.73 1ri3A1 ILE 283 HB -0.60 0.16 0.10 -0.04 1.89 1.51 1ri3A1 ILE 283 HG12 -0.36 -0.06 -0.03 -0.04 1.49 1.00 1ri3A1 ILE 283 HG13 -0.34 0.32 0.07 -0.04 1.21 1.23 1ri3A1 ILE 283 HG23 -0.85 -0.05 -0.15 -0.04 0.93 -0.17 1ri3A1 ILE 283 HD13 -0.54 -0.03 -0.05 -0.04 0.88 0.22 1ri3A1 TYR 284 H -0.21 0.33 0.02 -0.55 8.29 7.88 1ri3A1 TYR 284 HA -0.32 0.11 0.76 -0.75 4.56 4.35 1ri3A1 TYR 284 HB2 -2.15 0.04 0.00 -0.04 3.06 0.91 1ri3A1 TYR 284 HB3 -0.78 -0.01 -0.11 -0.04 2.98 2.04 1ri3A1 TYR 284 HD2 -0.29 0.03 -0.13 -0.04 7.15 6.72 1ri3A1 TYR 284 HE2 -0.14 0.02 -0.06 -0.04 6.85 6.63 1ri3A1 GLU 285 H -0.02 0.61 0.29 -0.55 8.60 8.93 1ri3A1 GLU 285 HA 0.26 0.00 0.85 -0.75 4.29 4.64 1ri3A1 GLU 285 HB2 0.03 -0.01 -0.13 -0.04 2.09 1.94 1ri3A1 GLU 285 HB3 0.00 -0.02 -0.17 -0.04 1.99 1.77 1ri3A1 GLU 285 HG2 0.01 0.18 -0.07 -0.04 2.34 2.42 1ri3A1 GLU 285 HG3 0.07 0.01 -0.37 -0.04 2.34 2.01 1ri3A1 VAL 286 H 0.04 0.74 0.27 -0.55 8.24 8.75 1ri3A1 VAL 286 HA -0.06 0.25 0.99 -0.75 4.13 4.55 1ri3A1 VAL 286 HB -0.31 -0.03 0.20 -0.04 2.12 1.94 1ri3A1 VAL 286 HG13 -0.37 0.02 -0.19 -0.04 0.97 0.40 1ri3A1 VAL 286 HG23 -0.66 -0.00 -0.07 -0.04 0.95 0.18 1ri3A1 VAL 287 H -0.10 0.53 0.26 -0.55 8.24 8.39 1ri3A1 VAL 287 HA -0.01 0.36 1.03 -0.75 4.13 4.75 1ri3A1 VAL 287 HB 0.06 -0.05 0.03 -0.04 2.12 2.12 1ri3A1 VAL 287 HG13 0.16 0.01 -0.04 -0.04 0.97 1.06 1ri3A1 VAL 287 HG23 0.25 -0.01 -0.26 -0.04 0.95 0.89 1ri3A1 VAL 288 H -0.17 0.56 0.31 -0.55 8.24 8.38 1ri3A1 VAL 288 HA -0.25 0.34 1.22 -0.75 4.13 4.68 1ri3A1 VAL 288 HB -0.19 -0.09 0.05 -0.04 2.12 1.84 1ri3A1 VAL 288 HG13 -0.48 0.04 -0.21 -0.04 0.97 0.27 1ri3A1 VAL 288 HG23 -0.39 -0.03 -0.21 -0.04 0.95 0.28 1ri3A1 PHE 289 H 0.02 0.56 0.30 -0.55 8.34 8.67 1ri3A1 PHE 289 HA -0.08 0.21 0.94 -0.75 4.62 4.93 1ri3A1 PHE 289 HB2 -0.23 0.01 0.04 -0.04 3.15 2.93 1ri3A1 PHE 289 HB3 -0.29 0.03 -0.13 -0.04 3.06 2.62 1ri3A1 PHE 289 HD2 -0.12 0.05 -0.40 -0.04 7.28 6.78 1ri3A1 PHE 289 HE2 0.08 -0.01 -0.10 -0.04 7.38 7.31 1ri3A1 PHE 289 HZ -0.06 -0.07 -0.14 -0.04 7.32 7.01 1ri3A1 ARG 290 H 0.02 0.46 0.29 -0.55 8.46 8.68 1ri3A1 ARG 290 HA -0.22 0.26 1.00 -0.75 4.34 4.63 1ri3A1 ARG 290 HB2 -0.28 -0.03 -0.14 -0.04 1.90 1.41 1ri3A1 ARG 290 HB3 -0.14 -0.08 0.02 -0.04 1.80 1.56 1ri3A1 ARG 290 HG2 -0.28 -0.04 -0.44 -0.04 1.67 0.87 1ri3A1 ARG 290 HG3 -0.84 0.34 0.01 -0.04 1.67 1.14 1ri3A1 ARG 290 HD2 -0.31 -0.08 -0.06 -0.04 3.22 2.73 1ri3A1 ARG 290 HD3 -0.16 -0.10 -0.10 -0.04 3.22 2.81 1ri3A1 LYS 291 H -0.18 0.63 0.11 -0.55 8.42 8.42 1ri3A1 LYS 291 HA -0.06 0.29 0.82 -0.75 4.32 4.61 1ri3A1 LYS 291 HB2 -0.08 -0.04 -0.03 -0.04 1.87 1.69 1ri3A1 LYS 291 HB3 -0.08 0.00 0.23 -0.04 1.79 1.91 1ri3A1 LYS 291 HG2 -0.04 -0.17 -0.10 -0.04 1.46 1.11 1ri3A1 LYS 291 HG3 -0.04 0.09 -0.03 -0.04 1.46 1.44 1ri3A1 LYS 291 HD2 -0.05 -0.05 -0.04 -0.04 1.69 1.51 1ri3A1 LYS 291 HD3 -0.04 0.17 -0.33 -0.04 1.68 1.44 1ri3A1 LYS 291 HE2 -0.03 -0.16 -0.03 -0.04 2.99 2.73 1ri3A1 LYS 291 HE3 -0.03 0.01 0.03 -0.04 2.99 2.96 1ri3A1 LEU 292 H -0.04 0.47 0.26 -0.55 8.37 8.52 1ri3A1 LEU 292 HA -0.05 0.09 0.29 -0.75 4.35 3.93 1ri3A1 LEU 292 HB2 -0.01 0.02 0.13 -0.04 1.64 1.74 1ri3A1 LEU 292 HB3 -0.02 -0.03 0.08 -0.04 1.64 1.64 1ri3A1 LEU 292 HG -0.01 0.15 0.10 -0.04 1.64 1.84 1ri3A1 LEU 292 HD13 0.00 -0.02 0.00 -0.04 0.93 0.88 1ri3A1 LEU 292 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.69