============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 10 1.000 -0.860 9.662 -10.929 -99.200 -91.000 PHE 14 1.000 0.658 6.894 -1.042 -99.200 -91.000 HIS 15 0.900 -1.205 1.873 -6.652 -99.200 -91.000 TYR 22 0.840 -5.587 -4.984 -6.863 -99.200 -91.000 PHE 36 1.000 4.472 2.803 3.241 -99.200 -91.000 PHE 54 1.000 -5.834 6.396 -6.334 -99.200 -91.000 TYR 59 0.840 -14.820 -3.355 -3.808 -99.200 -91.000 PHE 61 1.000 -11.174 -2.082 1.896 -99.200 -91.000 HIS 65 0.900 -18.953 6.269 2.211 -99.200 -91.000 HIS 72 0.900 -10.658 5.302 -22.457 -99.200 -91.000 TYR 85 0.840 -21.847 2.750 -8.552 -99.200 -91.000 TYR 94 0.840 -11.478 -6.872 -3.890 -99.200 -91.000 TYR 97 0.840 -7.433 2.692 -3.918 -99.200 -91.000 PHE 99 1.000 -3.452 13.814 0.527 -99.200 -91.000 PHE 119 1.000 15.262 -1.452 7.208 -99.200 -91.000 TYR 135 0.840 12.925 0.160 -6.537 -99.200 -91.000 TYR 141 0.840 3.186 5.537 -19.164 -99.200 -91.000 TYR 149 0.840 10.172 29.680 -30.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i83A19 GLN 21 H 0.01 0.12 0.08 -0.55 8.47 8.13 2i83A19 GLN 21 HA 0.01 -0.04 0.19 -0.75 4.36 3.76 2i83A19 GLN 21 HB3 0.01 -0.03 0.05 -0.04 2.02 2.01 2i83A19 GLN 21 HG3 0.01 0.00 -0.07 -0.04 2.39 2.30 2i83A19 GLN 21 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 2i83A19 GLN 21 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 2i83A19 GLN 21 HB2 0.01 -0.01 0.04 -0.04 2.15 2.14 2i83A19 GLN 21 HG2 0.02 -0.03 -0.25 -0.04 2.40 2.10 2i83A19 ILE 22 H 0.02 0.27 0.05 -0.55 8.25 8.03 2i83A19 ILE 22 HA 0.03 0.09 0.86 -0.75 4.18 4.40 2i83A19 ILE 22 HB 0.03 0.04 0.13 -0.04 1.89 2.05 2i83A19 ILE 22 HG13 0.03 -0.01 -0.06 -0.04 1.21 1.12 2i83A19 ILE 22 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.83 2i83A19 ILE 22 HD13 0.02 0.01 0.06 -0.04 0.88 0.94 2i83A19 ILE 22 HG12 0.02 -0.05 -0.55 -0.04 1.49 0.87 2i83A19 ASP 23 H 0.04 0.12 0.15 -0.55 8.40 8.16 2i83A19 ASP 23 HA 0.07 0.18 0.82 -0.75 4.63 4.94 2i83A19 ASP 23 HB3 0.04 0.01 -0.02 -0.04 2.70 2.69 2i83A19 ASP 23 HB2 0.03 -0.03 -0.00 -0.04 2.71 2.67 2i83A19 LEU 24 H 0.11 0.25 0.07 -0.55 8.37 8.25 2i83A19 LEU 24 HA 0.12 0.20 1.00 -0.75 4.35 4.92 2i83A19 LEU 24 HB3 0.24 -0.03 0.07 -0.04 1.64 1.87 2i83A19 LEU 24 HG 0.42 0.00 -0.03 -0.04 1.64 1.99 2i83A19 LEU 24 HD13 0.20 -0.00 0.04 -0.04 0.93 1.13 2i83A19 LEU 24 HD23 0.13 0.04 -0.17 -0.04 0.89 0.86 2i83A19 LEU 24 HB2 0.22 0.14 0.34 -0.04 1.64 2.31 2i83A19 ASN 25 H 0.10 0.64 0.26 -0.55 8.53 8.98 2i83A19 ASN 25 HA 0.08 0.27 0.81 -0.75 4.76 5.17 2i83A19 ASN 25 HB3 0.08 -0.06 -0.33 -0.04 2.79 2.44 2i83A19 ASN 25 HD21 0.08 0.19 0.10 -0.04 7.03 7.36 2i83A19 ASN 25 HD22 0.09 0.01 -0.38 -0.04 7.74 7.42 2i83A19 ASN 25 HB2 0.07 0.04 -0.23 -0.04 2.88 2.71 2i83A19 ILE 26 H 0.04 0.67 0.25 -0.55 8.25 8.66 2i83A19 ILE 26 HA -0.09 0.20 1.01 -0.75 4.18 4.55 2i83A19 ILE 26 HB -0.12 -0.11 0.06 -0.04 1.89 1.68 2i83A19 ILE 26 HG13 -0.10 -0.17 -0.49 -0.04 1.21 0.41 2i83A19 ILE 26 HG23 -0.15 0.08 -0.06 -0.04 0.93 0.76 2i83A19 ILE 26 HD13 -0.73 0.00 -0.13 -0.04 0.88 -0.02 2i83A19 ILE 26 HG12 -0.18 0.12 -0.19 -0.04 1.49 1.19 2i83A19 THR 27 H -0.07 0.21 0.21 -0.55 8.28 8.08 2i83A19 THR 27 HA 0.05 0.13 0.78 -0.75 4.39 4.60 2i83A19 THR 27 HB 0.22 -0.05 0.16 -0.04 4.32 4.61 2i83A19 THR 27 HG23 0.35 0.11 0.07 -0.04 1.22 1.70 2i83A19 CYS 28 H 0.06 -0.00 0.13 -0.55 8.50 8.15 2i83A19 CYS 28 HA -0.11 0.09 0.37 -0.75 4.58 4.17 2i83A19 CYS 28 HB3 -0.31 0.01 -0.13 -0.04 2.97 2.50 2i83A19 CYS 28 HB2 -0.27 -0.00 -0.06 -0.04 2.97 2.60 2i83A19 ARG 29 H -0.22 0.55 0.32 -0.55 8.46 8.55 2i83A19 ARG 29 HA 0.06 0.25 0.92 -0.75 4.34 4.82 2i83A19 ARG 29 HB3 -0.08 -0.14 -0.04 -0.04 1.80 1.51 2i83A19 ARG 29 HG3 -0.31 0.11 -0.20 -0.04 1.67 1.23 2i83A19 ARG 29 HD3 -0.28 -0.10 0.00 -0.04 3.22 2.81 2i83A19 ARG 29 HB2 -0.16 0.10 0.28 -0.04 1.90 2.08 2i83A19 ARG 29 HG2 -0.18 0.02 -0.20 -0.04 1.67 1.27 2i83A19 ARG 29 HD2 -0.24 0.07 0.09 -0.04 3.22 3.09 2i83A19 PHE 30 H 0.29 0.69 0.20 -0.55 8.34 8.97 2i83A19 PHE 30 HA 0.06 0.01 0.79 -0.75 4.62 4.72 2i83A19 PHE 30 HB3 0.06 -0.05 -0.05 -0.04 3.06 2.97 2i83A19 PHE 30 HD2 0.15 0.02 -0.04 -0.04 7.28 7.37 2i83A19 PHE 30 HE2 0.12 -0.02 0.00 -0.04 7.38 7.44 2i83A19 PHE 30 HZ 0.11 -0.08 -0.03 -0.04 7.32 7.28 2i83A19 PHE 30 HB2 0.09 0.11 0.15 -0.04 3.15 3.45 2i83A19 ALA 31 H 0.09 0.41 -0.28 -0.55 8.40 8.07 2i83A19 ALA 31 HA 0.09 0.12 0.03 -0.75 4.34 3.84 2i83A19 ALA 31 HB3 0.10 0.04 0.02 -0.04 1.41 1.52 2i83A19 GLY 32 H 0.08 0.10 -0.63 -0.55 8.43 7.43 2i83A19 GLY 32 HA2 -0.06 -0.10 0.23 -0.51 4.01 3.58 2i83A19 GLY 32 HA3 0.14 0.22 0.59 -0.51 4.01 4.45 2i83A19 VAL 33 H 0.23 0.54 -0.61 -0.55 8.24 7.85 2i83A19 VAL 33 HA 0.32 0.10 0.89 -0.75 4.13 4.69 2i83A19 VAL 33 HB -0.15 0.10 0.11 -0.04 2.12 2.14 2i83A19 VAL 33 HG13 -0.73 -0.02 -0.07 -0.04 0.97 0.11 2i83A19 VAL 33 HG23 0.04 0.01 -0.07 -0.04 0.95 0.89 2i83A19 PHE 34 H 0.02 0.68 0.45 -0.55 8.34 8.94 2i83A19 PHE 34 HA 0.37 0.12 0.76 -0.75 4.62 5.12 2i83A19 PHE 34 HB3 0.06 -0.02 -0.16 -0.04 3.06 2.89 2i83A19 PHE 34 HD2 -0.06 0.04 -0.12 -0.04 7.28 7.10 2i83A19 PHE 34 HE2 -0.19 -0.05 -0.32 -0.04 7.38 6.78 2i83A19 PHE 34 HZ -0.07 0.02 -0.21 -0.04 7.32 7.01 2i83A19 PHE 34 HB2 0.09 0.06 0.15 -0.04 3.15 3.41 2i83A19 HIS 35 H 0.50 0.21 0.24 -0.55 8.41 8.81 2i83A19 HIS 35 HA 0.26 0.06 1.16 -0.75 4.63 5.36 2i83A19 HIS 35 HB3 -0.03 -0.01 0.02 -0.04 3.20 3.13 2i83A19 HIS 35 HD2 0.14 0.02 -0.29 -0.04 6.97 6.79 2i83A19 HIS 35 HE1 0.14 0.01 0.12 -0.04 7.75 7.98 2i83A19 HIS 35 HB2 0.29 0.05 0.05 -0.04 3.26 3.61 2i83A19 VAL 36 H 0.11 0.49 0.37 -0.55 8.24 8.66 2i83A19 VAL 36 HA -0.03 0.19 0.92 -0.75 4.13 4.46 2i83A19 VAL 36 HB 0.06 -0.04 0.06 -0.04 2.12 2.16 2i83A19 VAL 36 HG13 0.14 -0.00 -0.12 -0.04 0.97 0.94 2i83A19 VAL 36 HG23 -0.05 -0.00 -0.20 -0.04 0.95 0.65 2i83A19 GLU 37 H 0.01 0.67 0.40 -0.55 8.60 9.14 2i83A19 GLU 37 HA 0.17 0.10 0.94 -0.75 4.29 4.76 2i83A19 GLU 37 HB3 0.12 0.01 -0.05 -0.04 1.99 2.02 2i83A19 GLU 37 HG3 0.14 0.25 0.04 -0.04 2.34 2.73 2i83A19 GLU 37 HB2 0.24 -0.03 -0.11 -0.04 2.09 2.15 2i83A19 GLU 37 HG2 0.21 -0.03 -0.08 -0.04 2.34 2.40 2i83A19 LYS 38 H 0.12 0.23 0.12 -0.55 8.42 8.35 2i83A19 LYS 38 HA 0.10 0.18 1.03 -0.75 4.32 4.87 2i83A19 LYS 38 HB3 0.07 -0.02 0.02 -0.04 1.79 1.82 2i83A19 LYS 38 HG3 0.09 0.18 0.11 -0.04 1.46 1.80 2i83A19 LYS 38 HD3 0.09 -0.01 -0.09 -0.04 1.68 1.63 2i83A19 LYS 38 HE3 0.06 0.02 -0.05 -0.04 2.99 2.98 2i83A19 LYS 38 HB2 0.10 -0.05 -0.08 -0.04 1.87 1.80 2i83A19 LYS 38 HG2 0.06 -0.13 0.14 -0.04 1.46 1.48 2i83A19 LYS 38 HD2 0.07 0.01 -0.06 -0.04 1.69 1.67 2i83A19 LYS 38 HE2 0.06 -0.00 -0.05 -0.04 2.99 2.96 2i83A19 ASN 39 H 0.06 0.41 0.27 -0.55 8.53 8.72 2i83A19 ASN 39 HA 0.03 0.03 0.29 -0.75 4.76 4.36 2i83A19 ASN 39 HB3 0.03 -0.08 0.16 -0.04 2.79 2.86 2i83A19 ASN 39 HD21 0.02 0.07 -0.14 -0.04 7.03 6.95 2i83A19 ASN 39 HD22 0.03 0.04 0.05 -0.04 7.74 7.81 2i83A19 ASN 39 HB2 0.02 0.01 0.02 -0.04 2.88 2.89 2i83A19 GLY 40 H 0.03 -0.02 -0.28 -0.55 8.43 7.62 2i83A19 GLY 40 HA2 -0.00 0.16 0.79 -0.51 4.01 4.44 2i83A19 GLY 40 HA3 0.01 -0.01 0.25 -0.51 4.01 3.74 2i83A19 ARG 41 H -0.04 0.05 0.07 -0.55 8.46 7.99 2i83A19 ARG 41 HA -0.16 0.09 0.31 -0.75 4.34 3.82 2i83A19 ARG 41 HB3 -0.27 -0.10 0.16 -0.04 1.80 1.55 2i83A19 ARG 41 HG3 -0.16 0.04 0.04 -0.04 1.67 1.55 2i83A19 ARG 41 HD3 -0.06 0.00 0.06 -0.04 3.22 3.18 2i83A19 ARG 41 HB2 -0.09 0.03 0.05 -0.04 1.90 1.84 2i83A19 ARG 41 HG2 -0.16 0.01 0.05 -0.04 1.67 1.53 2i83A19 ARG 41 HD2 -0.06 -0.02 0.08 -0.04 3.22 3.18 2i83A19 TYR 42 H -0.49 0.07 0.11 -0.55 8.29 7.44 2i83A19 TYR 42 HA 0.02 0.01 0.32 -0.75 4.56 4.16 2i83A19 TYR 42 HB3 0.07 -0.19 0.06 -0.04 2.98 2.88 2i83A19 TYR 42 HD2 0.08 0.03 0.04 -0.04 7.15 7.26 2i83A19 TYR 42 HE2 0.01 0.03 -0.01 -0.04 6.85 6.83 2i83A19 TYR 42 HB2 0.02 0.06 0.10 -0.04 3.06 3.21 2i83A19 SER 43 H 0.13 0.11 -0.06 -0.55 8.46 8.09 2i83A19 SER 43 HA 0.01 0.02 0.17 -0.75 4.49 3.93 2i83A19 SER 43 HB3 0.04 -0.01 -0.02 -0.04 3.93 3.90 2i83A19 SER 43 HB2 0.01 0.21 -0.42 -0.04 3.95 3.71 2i83A19 ILE 44 H 0.10 0.32 0.04 -0.55 8.25 8.16 2i83A19 ILE 44 HA 0.09 0.14 0.98 -0.75 4.18 4.63 2i83A19 ILE 44 HB 0.11 0.26 0.09 -0.04 1.89 2.31 2i83A19 ILE 44 HG13 0.10 -0.26 -0.20 -0.04 1.21 0.81 2i83A19 ILE 44 HG23 0.12 -0.03 -0.11 -0.04 0.93 0.87 2i83A19 ILE 44 HD13 0.09 -0.02 -0.06 -0.04 0.88 0.85 2i83A19 ILE 44 HG12 0.09 0.06 -0.17 -0.04 1.49 1.44 2i83A19 SER 45 H 0.09 0.17 0.15 -0.55 8.46 8.32 2i83A19 SER 45 HA 0.11 0.15 0.67 -0.75 4.49 4.67 2i83A19 SER 45 HB3 0.02 -0.12 0.04 -0.04 3.93 3.82 2i83A19 SER 45 HB2 0.04 0.11 0.09 -0.04 3.95 4.15 2i83A19 ARG 46 H -0.23 0.21 0.19 -0.55 8.46 8.07 2i83A19 ARG 46 HA -0.30 0.16 0.44 -0.75 4.34 3.88 2i83A19 ARG 46 HB3 -0.34 0.09 0.06 -0.04 1.80 1.57 2i83A19 ARG 46 HG3 -1.12 -0.04 0.13 -0.04 1.67 0.60 2i83A19 ARG 46 HD3 -0.30 -0.02 0.04 -0.04 3.22 2.90 2i83A19 ARG 46 HB2 -0.29 -0.05 0.16 -0.04 1.90 1.67 2i83A19 ARG 46 HG2 -2.11 0.07 0.08 -0.04 1.67 -0.34 2i83A19 ARG 46 HD2 -0.42 0.02 0.02 -0.04 3.22 2.80 2i83A19 THR 47 H -0.08 0.09 -0.11 -0.55 8.28 7.62 2i83A19 THR 47 HA -0.03 0.13 0.40 -0.75 4.39 4.14 2i83A19 THR 47 HB -0.01 0.02 -0.05 -0.04 4.32 4.23 2i83A19 THR 47 HG23 -0.01 0.02 0.06 -0.04 1.22 1.24 2i83A19 GLU 48 H 0.02 0.11 -0.63 -0.55 8.60 7.55 2i83A19 GLU 48 HA 0.04 0.12 0.61 -0.75 4.29 4.30 2i83A19 GLU 48 HB3 0.07 0.09 0.12 -0.04 1.99 2.22 2i83A19 GLU 48 HG3 0.05 0.02 0.05 -0.04 2.34 2.42 2i83A19 GLU 48 HB2 0.04 -0.06 0.07 -0.04 2.09 2.10 2i83A19 GLU 48 HG2 0.07 0.01 -0.09 -0.04 2.34 2.29 2i83A19 ALA 49 H 0.07 0.40 -0.09 -0.55 8.40 8.24 2i83A19 ALA 49 HA 0.11 0.00 0.35 -0.75 4.34 4.05 2i83A19 ALA 49 HB3 0.16 0.08 0.16 -0.04 1.41 1.78 2i83A19 ALA 50 H 0.05 0.30 -0.15 -0.55 8.40 8.06 2i83A19 ALA 50 HA 0.07 0.03 0.37 -0.75 4.34 4.06 2i83A19 ALA 50 HB3 0.03 0.04 0.06 -0.04 1.41 1.51 2i83A19 ASP 51 H 0.04 0.19 -0.25 -0.55 8.40 7.84 2i83A19 ASP 51 HA 0.04 0.02 0.35 -0.75 4.63 4.28 2i83A19 ASP 51 HB3 0.04 0.09 0.12 -0.04 2.70 2.91 2i83A19 ASP 51 HB2 0.03 0.02 0.14 -0.04 2.71 2.85 2i83A19 LEU 52 H 0.08 0.61 -0.19 -0.55 8.37 8.33 2i83A19 LEU 52 HA 0.12 -0.00 0.34 -0.75 4.35 4.06 2i83A19 LEU 52 HB3 0.18 0.01 -0.02 -0.04 1.64 1.77 2i83A19 LEU 52 HG 0.32 -0.01 -0.08 -0.04 1.64 1.83 2i83A19 LEU 52 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.95 2i83A19 LEU 52 HD23 0.14 -0.01 -0.13 -0.04 0.89 0.84 2i83A19 LEU 52 HB2 0.12 0.14 0.12 -0.04 1.64 1.99 2i83A19 CYS 53 H 0.14 0.62 -0.05 -0.55 8.50 8.66 2i83A19 CYS 53 HA 0.26 -0.04 0.22 -0.75 4.58 4.26 2i83A19 CYS 53 HB3 0.13 -0.06 -0.39 -0.04 2.97 2.61 2i83A19 CYS 53 HB2 0.11 0.11 0.08 -0.04 2.97 3.23 2i83A19 LYS 54 H 0.10 0.52 -0.31 -0.55 8.42 8.18 2i83A19 LYS 54 HA 0.08 0.11 0.53 -0.75 4.32 4.29 2i83A19 LYS 54 HB3 0.04 0.11 0.12 -0.04 1.79 2.02 2i83A19 LYS 54 HG3 0.04 -0.02 0.09 -0.04 1.46 1.53 2i83A19 LYS 54 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 2i83A19 LYS 54 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2i83A19 LYS 54 HB2 0.05 -0.01 0.09 -0.04 1.87 1.96 2i83A19 LYS 54 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.39 2i83A19 LYS 54 HD2 0.02 -0.04 0.00 -0.04 1.69 1.64 2i83A19 LYS 54 HE2 0.01 0.06 -0.05 -0.04 2.99 2.97 2i83A19 ALA 55 H 0.04 0.51 -0.25 -0.55 8.40 8.16 2i83A19 ALA 55 HA -0.13 -0.00 0.44 -0.75 4.34 3.88 2i83A19 ALA 55 HB3 -0.35 -0.01 0.09 -0.04 1.41 1.11 2i83A19 PHE 56 H 0.16 0.33 -0.70 -0.55 8.34 7.58 2i83A19 PHE 56 HA 0.04 0.06 0.89 -0.75 4.62 4.86 2i83A19 PHE 56 HB3 0.05 -0.04 0.06 -0.04 3.06 3.10 2i83A19 PHE 56 HD2 0.09 0.05 -0.08 -0.04 7.28 7.30 2i83A19 PHE 56 HE2 0.08 -0.06 -0.12 -0.04 7.38 7.25 2i83A19 PHE 56 HZ 0.09 -0.05 -0.10 -0.04 7.32 7.21 2i83A19 PHE 56 HB2 0.16 0.06 -0.01 -0.04 3.15 3.33 2i83A19 ASN 57 H 0.07 0.47 -0.19 -0.55 8.53 8.33 2i83A19 ASN 57 HA 0.06 0.03 0.37 -0.75 4.76 4.47 2i83A19 ASN 57 HB3 0.06 0.19 -0.05 -0.04 2.79 2.95 2i83A19 ASN 57 HD21 0.03 0.04 0.11 -0.04 7.03 7.17 2i83A19 ASN 57 HD22 0.03 -0.06 0.06 -0.04 7.74 7.73 2i83A19 ASN 57 HB2 0.04 -0.05 -0.07 -0.04 2.88 2.76 2i83A19 SER 58 H 0.19 0.26 -0.43 -0.55 8.46 7.93 2i83A19 SER 58 HA 0.10 0.10 0.89 -0.75 4.49 4.82 2i83A19 SER 58 HB3 0.24 0.12 -0.15 -0.04 3.93 4.10 2i83A19 SER 58 HB2 0.29 -0.07 -0.10 -0.04 3.95 4.03 2i83A19 THR 59 H 0.15 0.64 0.32 -0.55 8.28 8.84 2i83A19 THR 59 HA 0.11 0.13 0.91 -0.75 4.39 4.79 2i83A19 THR 59 HB 0.12 0.03 0.03 -0.04 4.32 4.46 2i83A19 THR 59 HG23 0.08 -0.00 -0.11 -0.04 1.22 1.15 2i83A19 LEU 60 H 0.09 0.10 0.16 -0.55 8.37 8.18 2i83A19 LEU 60 HA 0.09 0.14 0.49 -0.75 4.35 4.31 2i83A19 LEU 60 HB3 0.09 -0.03 -0.08 -0.04 1.64 1.58 2i83A19 LEU 60 HG 0.08 -0.06 0.09 -0.04 1.64 1.71 2i83A19 LEU 60 HD13 0.06 0.01 0.05 -0.04 0.93 1.00 2i83A19 LEU 60 HD23 0.09 0.05 -0.04 -0.04 0.89 0.96 2i83A19 LEU 60 HB2 0.07 -0.07 0.08 -0.04 1.64 1.68 2i83A19 PRO 61 HA 0.01 0.16 0.38 -0.51 4.44 4.49 2i83A19 PRO 61 HB3 -0.00 0.11 -0.02 -0.04 2.02 2.06 2i83A19 PRO 61 HG3 0.20 0.05 -0.13 -0.04 2.03 2.10 2i83A19 PRO 61 HD3 0.09 0.21 -0.14 -0.04 3.65 3.78 2i83A19 PRO 61 HB2 0.00 0.00 0.04 -0.04 2.28 2.29 2i83A19 PRO 61 HG2 0.13 -0.15 -0.04 -0.04 2.03 1.92 2i83A19 PRO 61 HD2 0.10 0.17 0.24 -0.04 3.68 4.15 2i83A19 THR 62 H -0.09 0.15 0.14 -0.55 8.28 7.93 2i83A19 THR 62 HA 0.01 0.20 0.87 -0.75 4.39 4.71 2i83A19 THR 62 HB -0.05 -0.17 0.07 -0.04 4.32 4.12 2i83A19 THR 62 HG23 -0.02 0.06 -0.00 -0.04 1.22 1.22 2i83A19 MET 63 H -0.00 0.22 0.12 -0.55 8.47 8.25 2i83A19 MET 63 HA -0.01 0.11 0.40 -0.75 4.52 4.26 2i83A19 MET 63 HB3 -0.01 -0.07 0.20 -0.04 2.03 2.11 2i83A19 MET 63 HG3 -0.03 0.02 -0.26 -0.04 2.56 2.25 2i83A19 MET 63 HE3 -0.17 0.02 -0.04 -0.04 2.10 1.88 2i83A19 MET 63 HB2 0.01 0.07 0.10 -0.04 2.15 2.29 2i83A19 MET 63 HG2 -0.03 0.07 -0.02 -0.04 2.63 2.61 2i83A19 ALA 64 H -0.03 0.15 0.05 -0.55 8.40 8.02 2i83A19 ALA 64 HA -0.03 0.10 0.33 -0.75 4.34 3.99 2i83A19 ALA 64 HB3 -0.04 0.04 0.05 -0.04 1.41 1.42 2i83A19 GLN 65 H -0.09 -0.03 -0.49 -0.55 8.47 7.31 2i83A19 GLN 65 HA -0.13 0.12 0.32 -0.75 4.36 3.91 2i83A19 GLN 65 HB3 -0.22 0.09 -0.05 -0.04 2.02 1.81 2i83A19 GLN 65 HG3 -0.57 0.06 0.00 -0.04 2.39 1.84 2i83A19 GLN 65 HE21 -0.92 -0.04 -0.04 -0.04 6.97 5.94 2i83A19 GLN 65 HE22 -0.23 0.23 0.04 -0.04 7.69 7.68 2i83A19 GLN 65 HB2 -0.16 -0.20 0.04 -0.04 2.15 1.80 2i83A19 GLN 65 HG2 -0.28 -0.05 -0.00 -0.04 2.40 2.03 2i83A19 MET 66 H -0.06 0.42 -0.24 -0.55 8.47 8.03 2i83A19 MET 66 HA -0.09 0.05 0.36 -0.75 4.52 4.09 2i83A19 MET 66 HB3 0.03 -0.01 -0.03 -0.04 2.03 1.97 2i83A19 MET 66 HG3 0.07 -0.10 -0.04 -0.04 2.56 2.45 2i83A19 MET 66 HE3 0.20 0.01 -0.09 -0.04 2.10 2.17 2i83A19 MET 66 HB2 -0.01 0.14 0.21 -0.04 2.15 2.45 2i83A19 MET 66 HG2 0.00 0.14 0.08 -0.04 2.63 2.82 2i83A19 GLU 67 H -0.03 0.37 -0.04 -0.55 8.60 8.35 2i83A19 GLU 67 HA -0.00 -0.00 0.31 -0.75 4.29 3.84 2i83A19 GLU 67 HB3 -0.01 0.00 0.05 -0.04 1.99 1.99 2i83A19 GLU 67 HG3 -0.03 0.10 -0.02 -0.04 2.34 2.35 2i83A19 GLU 67 HB2 -0.02 0.09 0.04 -0.04 2.09 2.15 2i83A19 GLU 67 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.24 2i83A19 LYS 68 H -0.04 0.39 -0.62 -0.55 8.42 7.59 2i83A19 LYS 68 HA -0.02 0.04 0.50 -0.75 4.32 4.08 2i83A19 LYS 68 HB3 -0.05 0.09 0.21 -0.04 1.79 2.00 2i83A19 LYS 68 HG3 -0.00 0.00 -0.14 -0.04 1.46 1.28 2i83A19 LYS 68 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2i83A19 LYS 68 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 2i83A19 LYS 68 HB2 -0.04 0.02 0.05 -0.04 1.87 1.86 2i83A19 LYS 68 HG2 -0.02 0.00 -0.02 -0.04 1.46 1.38 2i83A19 LYS 68 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 2i83A19 LYS 68 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 2i83A19 ALA 69 H -0.06 0.74 0.18 -0.55 8.40 8.71 2i83A19 ALA 69 HA 0.00 0.02 0.33 -0.75 4.34 3.94 2i83A19 ALA 69 HB3 -0.15 0.03 0.05 -0.04 1.41 1.29 2i83A19 LEU 70 H -0.01 0.50 -0.66 -0.55 8.37 7.66 2i83A19 LEU 70 HA 0.03 -0.03 0.21 -0.75 4.35 3.80 2i83A19 LEU 70 HB3 -0.00 0.27 0.04 -0.04 1.64 1.91 2i83A19 LEU 70 HG -0.00 -0.10 -0.24 -0.04 1.64 1.25 2i83A19 LEU 70 HD13 0.01 -0.10 -0.16 -0.04 0.93 0.64 2i83A19 LEU 70 HD23 -0.00 0.03 -0.31 -0.04 0.89 0.56 2i83A19 LEU 70 HB2 0.01 0.01 -0.04 -0.04 1.64 1.58 2i83A19 SER 71 H -0.01 0.40 -0.15 -0.55 8.46 8.16 2i83A19 SER 71 HA -0.01 0.05 0.40 -0.75 4.49 4.17 2i83A19 SER 71 HB3 0.00 0.09 0.07 -0.04 3.93 4.05 2i83A19 SER 71 HB2 -0.00 -0.03 0.10 -0.04 3.95 3.97 2i83A19 ILE 72 H -0.01 0.14 -0.89 -0.55 8.25 6.94 2i83A19 ILE 72 HA 0.04 0.08 0.63 -0.75 4.18 4.17 2i83A19 ILE 72 HB 0.04 0.02 0.19 -0.04 1.89 2.10 2i83A19 ILE 72 HG13 0.02 0.24 -0.08 -0.04 1.21 1.36 2i83A19 ILE 72 HG23 0.25 -0.03 -0.16 -0.04 0.93 0.95 2i83A19 ILE 72 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.73 2i83A19 ILE 72 HG12 0.05 -0.03 -0.06 -0.04 1.49 1.41 2i83A19 GLY 73 H -0.14 0.57 0.09 -0.55 8.43 8.40 2i83A19 GLY 73 HA2 -0.37 0.05 0.37 -0.51 4.01 3.55 2i83A19 GLY 73 HA3 -1.34 0.01 0.45 -0.51 4.01 2.62 2i83A19 PHE 74 H -0.11 0.35 0.01 -0.55 8.34 8.04 2i83A19 PHE 74 HA -0.27 0.20 0.75 -0.75 4.62 4.55 2i83A19 PHE 74 HB3 -0.18 -0.03 -0.04 -0.04 3.06 2.77 2i83A19 PHE 74 HD2 -0.17 0.07 -0.02 -0.04 7.28 7.12 2i83A19 PHE 74 HE2 -0.45 -0.10 -0.18 -0.04 7.38 6.61 2i83A19 PHE 74 HZ -0.38 -0.01 -0.24 -0.04 7.32 6.65 2i83A19 PHE 74 HB2 -0.16 0.00 -0.30 -0.04 3.15 2.65 2i83A19 GLU 75 H -0.21 0.11 -0.12 -0.55 8.60 7.84 2i83A19 GLU 75 HA -0.13 0.11 0.49 -0.75 4.29 4.00 2i83A19 GLU 75 HB3 -0.10 0.06 0.05 -0.04 1.99 1.95 2i83A19 GLU 75 HG3 -0.08 0.03 -0.11 -0.04 2.34 2.13 2i83A19 GLU 75 HB2 -0.08 -0.19 0.04 -0.04 2.09 1.81 2i83A19 GLU 75 HG2 -0.12 0.02 -0.32 -0.04 2.34 1.88 2i83A19 THR 76 H -0.14 0.42 0.19 -0.55 8.28 8.20 2i83A19 THR 76 HA -0.15 -0.00 0.45 -0.75 4.39 3.94 2i83A19 THR 76 HB -0.37 0.16 -0.08 -0.04 4.32 3.99 2i83A19 THR 76 HG23 -0.34 0.09 -0.14 -0.04 1.22 0.78 2i83A19 CYS 77 H -0.07 0.17 0.05 -0.55 8.50 8.09 2i83A19 CYS 77 HA -0.05 0.24 0.68 -0.75 4.58 4.69 2i83A19 CYS 77 HB3 -0.03 -0.02 0.23 -0.04 2.97 3.10 2i83A19 CYS 77 HB2 -0.03 0.03 0.10 -0.04 2.97 3.03 2i83A19 ARG 78 H -0.15 0.20 -0.74 -0.55 8.46 7.21 2i83A19 ARG 78 HA -0.43 0.09 0.74 -0.75 4.34 3.99 2i83A19 ARG 78 HB3 -0.65 0.05 0.01 -0.04 1.80 1.17 2i83A19 ARG 78 HG3 0.18 -0.05 -0.06 -0.04 1.67 1.70 2i83A19 ARG 78 HD3 -0.12 0.24 0.13 -0.04 3.22 3.44 2i83A19 ARG 78 HB2 -0.40 -0.05 0.03 -0.04 1.90 1.43 2i83A19 ARG 78 HG2 -0.03 -0.11 -0.58 -0.04 1.67 0.91 2i83A19 ARG 78 HD2 -0.55 -0.01 0.10 -0.04 3.22 2.71 2i83A19 TYR 79 H -0.44 0.07 -0.00 -0.55 8.29 7.37 2i83A19 TYR 79 HA -0.08 0.20 0.45 -0.75 4.56 4.37 2i83A19 TYR 79 HB3 -0.09 -0.03 -0.15 -0.04 2.98 2.67 2i83A19 TYR 79 HD2 -0.18 0.06 -0.23 -0.04 7.15 6.76 2i83A19 TYR 79 HE2 -0.02 0.00 -0.11 -0.04 6.85 6.68 2i83A19 TYR 79 HB2 -0.10 0.08 -0.16 -0.04 3.06 2.83 2i83A19 GLY 80 H 0.05 0.34 0.23 -0.55 8.43 8.51 2i83A19 GLY 80 HA2 -0.82 0.29 0.80 -0.51 4.01 3.77 2i83A19 GLY 80 HA3 -0.81 -0.05 0.26 -0.51 4.01 2.90 2i83A19 PHE 81 H -0.42 0.12 0.16 -0.55 8.34 7.64 2i83A19 PHE 81 HA 0.02 0.27 1.13 -0.75 4.62 5.29 2i83A19 PHE 81 HB3 0.01 0.06 0.15 -0.04 3.06 3.23 2i83A19 PHE 81 HD2 0.02 0.08 -0.07 -0.04 7.28 7.27 2i83A19 PHE 81 HE2 0.11 0.09 -0.02 -0.04 7.38 7.52 2i83A19 PHE 81 HZ 0.20 0.00 -0.04 -0.04 7.32 7.44 2i83A19 PHE 81 HB2 -0.03 -0.04 0.29 -0.04 3.15 3.34 2i83A19 ILE 82 H 0.18 0.32 0.07 -0.55 8.25 8.27 2i83A19 ILE 82 HA 0.13 0.19 0.56 -0.75 4.18 4.30 2i83A19 ILE 82 HB 0.09 -0.02 -0.21 -0.04 1.89 1.72 2i83A19 ILE 82 HG13 0.12 -0.21 -0.37 -0.04 1.21 0.70 2i83A19 ILE 82 HG23 0.15 -0.01 -0.20 -0.04 0.93 0.83 2i83A19 ILE 82 HD13 0.11 0.00 -0.33 -0.04 0.88 0.62 2i83A19 ILE 82 HG12 0.16 0.18 -0.27 -0.04 1.49 1.52 2i83A19 GLU 83 H 0.07 0.47 0.02 -0.55 8.60 8.62 2i83A19 GLU 83 HA 0.06 0.04 0.38 -0.75 4.29 4.01 2i83A19 GLU 83 HB3 0.04 -0.23 0.17 -0.04 1.99 1.92 2i83A19 GLU 83 HG3 0.03 0.01 -0.25 -0.04 2.34 2.08 2i83A19 GLU 83 HB2 0.04 0.30 0.10 -0.04 2.09 2.49 2i83A19 GLU 83 HG2 0.03 -0.05 -0.02 -0.04 2.34 2.26 2i83A19 GLY 84 H 0.07 -0.01 -0.24 -0.55 8.43 7.70 2i83A19 GLY 84 HA2 -0.01 0.23 0.66 -0.51 4.01 4.39 2i83A19 GLY 84 HA3 -0.01 0.00 0.33 -0.51 4.01 3.82 2i83A19 HIS 85 H 0.10 0.39 -0.07 -0.55 8.41 8.28 2i83A19 HIS 85 HA 0.01 0.13 0.34 -0.75 4.63 4.37 2i83A19 HIS 85 HB3 0.02 -0.06 -0.05 -0.04 3.20 3.07 2i83A19 HIS 85 HD2 -0.01 -0.06 0.02 -0.04 6.97 6.88 2i83A19 HIS 85 HE1 -0.04 0.02 0.03 -0.04 7.75 7.72 2i83A19 HIS 85 HB2 0.02 -0.11 -0.52 -0.04 3.26 2.61 2i83A19 VAL 86 H 0.27 0.19 0.09 -0.55 8.24 8.23 2i83A19 VAL 86 HA 0.16 0.15 0.84 -0.75 4.13 4.52 2i83A19 VAL 86 HB 0.06 0.18 0.31 -0.04 2.12 2.62 2i83A19 VAL 86 HG13 0.07 -0.02 -0.19 -0.04 0.97 0.79 2i83A19 VAL 86 HG23 0.27 -0.03 -0.09 -0.04 0.95 1.07 2i83A19 VAL 87 H 0.10 0.09 0.09 -0.55 8.24 7.97 2i83A19 VAL 87 HA -0.04 0.16 1.06 -0.75 4.13 4.56 2i83A19 VAL 87 HB 0.00 0.03 0.09 -0.04 2.12 2.20 2i83A19 VAL 87 HG13 -0.08 -0.03 -0.14 -0.04 0.97 0.68 2i83A19 VAL 87 HG23 0.09 -0.01 -0.09 -0.04 0.95 0.90 2i83A19 ILE 88 H 0.04 0.47 0.16 -0.55 8.25 8.38 2i83A19 ILE 88 HA 0.08 0.12 0.60 -0.75 4.18 4.23 2i83A19 ILE 88 HB 0.14 -0.08 -0.19 -0.04 1.89 1.72 2i83A19 ILE 88 HG13 0.00 0.19 -0.21 -0.04 1.21 1.16 2i83A19 ILE 88 HG23 0.14 0.02 -0.13 -0.04 0.93 0.92 2i83A19 ILE 88 HD13 0.03 -0.11 -0.27 -0.04 0.88 0.49 2i83A19 ILE 88 HG12 0.05 0.04 -0.10 -0.04 1.49 1.43 2i83A19 PRO 89 HA 0.03 0.24 0.64 -0.51 4.44 4.84 2i83A19 PRO 89 HB3 0.03 -0.06 0.01 -0.04 2.02 1.96 2i83A19 PRO 89 HG3 0.12 -0.03 -0.01 -0.04 2.03 2.07 2i83A19 PRO 89 HD3 0.08 -0.04 -0.06 -0.04 3.65 3.59 2i83A19 PRO 89 HB2 0.01 0.05 -0.07 -0.04 2.28 2.23 2i83A19 PRO 89 HG2 -0.04 0.22 0.09 -0.04 2.03 2.25 2i83A19 PRO 89 HD2 0.05 0.14 0.06 -0.04 3.68 3.88 2i83A19 ARG 90 H 0.00 0.50 0.32 -0.55 8.46 8.73 2i83A19 ARG 90 HA -0.04 -0.06 0.79 -0.75 4.34 4.27 2i83A19 ARG 90 HB3 -0.02 -0.08 -0.14 -0.04 1.80 1.51 2i83A19 ARG 90 HG3 -0.04 0.25 -0.07 -0.04 1.67 1.76 2i83A19 ARG 90 HD3 -0.02 -0.02 -0.21 -0.04 3.22 2.93 2i83A19 ARG 90 HB2 -0.01 0.29 0.16 -0.04 1.90 2.30 2i83A19 ARG 90 HG2 -0.04 -0.19 -0.15 -0.04 1.67 1.24 2i83A19 ARG 90 HD2 0.01 0.17 -0.12 -0.04 3.22 3.23 2i83A19 ILE 91 H -0.04 0.02 0.04 -0.55 8.25 7.72 2i83A19 ILE 91 HA 0.00 0.18 0.60 -0.75 4.18 4.20 2i83A19 ILE 91 HB -0.02 -0.16 0.11 -0.04 1.89 1.77 2i83A19 ILE 91 HG13 -0.06 -0.17 -0.12 -0.04 1.21 0.82 2i83A19 ILE 91 HG23 -0.01 0.03 -0.15 -0.04 0.93 0.76 2i83A19 ILE 91 HD13 -0.10 -0.04 -0.10 -0.04 0.88 0.60 2i83A19 ILE 91 HG12 -0.03 0.22 -0.10 -0.04 1.49 1.54 2i83A19 HIS 92 H 0.04 -0.01 -0.06 -0.55 8.41 7.83 2i83A19 HIS 92 HA -0.03 0.23 0.68 -0.75 4.63 4.75 2i83A19 HIS 92 HB3 -0.04 -0.05 0.14 -0.04 3.20 3.20 2i83A19 HIS 92 HD2 -0.02 0.07 0.06 -0.04 6.97 7.03 2i83A19 HIS 92 HE1 -0.02 -0.04 0.00 -0.04 7.75 7.64 2i83A19 HIS 92 HB2 -0.04 0.01 -0.20 -0.04 3.26 3.00 2i83A19 PRO 93 HA -0.08 0.05 0.32 -0.51 4.44 4.22 2i83A19 PRO 93 HB3 -0.06 -0.00 -0.05 -0.04 2.02 1.88 2i83A19 PRO 93 HG3 -0.05 0.12 -0.42 -0.04 2.03 1.65 2i83A19 PRO 93 HD3 -0.03 -0.10 -0.43 -0.04 3.65 3.05 2i83A19 PRO 93 HB2 -0.07 -0.02 -0.00 -0.04 2.28 2.14 2i83A19 PRO 93 HG2 -0.07 0.12 -0.37 -0.04 2.03 1.66 2i83A19 PRO 93 HD2 -0.04 0.27 -0.30 -0.04 3.68 3.57 2i83A19 ASN 94 H -0.08 0.10 0.12 -0.55 8.53 8.14 2i83A19 ASN 94 HA -0.12 0.30 0.73 -0.75 4.76 4.91 2i83A19 ASN 94 HB3 -0.06 -0.16 0.01 -0.04 2.79 2.55 2i83A19 ASN 94 HD21 -0.04 -0.02 0.02 -0.04 7.03 6.95 2i83A19 ASN 94 HD22 -0.04 0.06 0.03 -0.04 7.74 7.74 2i83A19 ASN 94 HB2 -0.08 0.09 -0.15 -0.04 2.88 2.70 2i83A19 SER 95 H -0.06 0.23 0.12 -0.55 8.46 8.20 2i83A19 SER 95 HA -0.04 0.08 0.29 -0.75 4.49 4.07 2i83A19 SER 95 HB3 -0.03 0.05 0.09 -0.04 3.93 3.99 2i83A19 SER 95 HB2 -0.03 0.06 0.01 -0.04 3.95 3.95 2i83A19 ILE 96 H -0.04 -0.03 -0.46 -0.55 8.25 7.17 2i83A19 ILE 96 HA -0.02 0.07 0.36 -0.75 4.18 3.84 2i83A19 ILE 96 HB -0.02 0.04 0.05 -0.04 1.89 1.92 2i83A19 ILE 96 HG13 -0.03 0.07 -0.29 -0.04 1.21 0.92 2i83A19 ILE 96 HG23 -0.02 -0.00 0.01 -0.04 0.93 0.88 2i83A19 ILE 96 HD13 -0.03 0.01 -0.04 -0.04 0.88 0.78 2i83A19 ILE 96 HG12 -0.04 -0.16 -0.07 -0.04 1.49 1.17 2i83A19 CYS 97 H -0.04 0.40 -0.41 -0.55 8.50 7.90 2i83A19 CYS 97 HA -0.02 0.16 0.59 -0.75 4.58 4.55 2i83A19 CYS 97 HB3 -0.03 -0.06 0.15 -0.04 2.97 2.98 2i83A19 CYS 97 HB2 -0.04 0.07 0.02 -0.04 2.97 2.97 2i83A19 ALA 98 H -0.01 0.16 0.10 -0.55 8.40 8.10 2i83A19 ALA 98 HA -0.01 0.13 0.54 -0.75 4.34 4.25 2i83A19 ALA 98 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 2i83A19 ALA 99 H -0.03 0.35 0.24 -0.55 8.40 8.41 2i83A19 ALA 99 HA -0.04 0.05 0.27 -0.75 4.34 3.87 2i83A19 ALA 99 HB3 -0.06 0.02 -0.07 -0.04 1.41 1.26 2i83A19 ASN 100 H -0.04 0.12 -1.01 -0.55 8.53 7.06 2i83A19 ASN 100 HA -0.06 -0.06 -0.05 -0.75 4.76 3.84 2i83A19 ASN 100 HB3 -0.06 -0.08 -0.54 -0.04 2.79 2.06 2i83A19 ASN 100 HD21 -0.04 -0.09 -0.48 -0.04 7.03 6.37 2i83A19 ASN 100 HD22 -0.04 0.02 -0.26 -0.04 7.74 7.42 2i83A19 ASN 100 HB2 -0.07 0.01 -0.18 -0.04 2.88 2.59 2i83A19 ASN 101 H -0.06 0.33 -0.42 -0.55 8.53 7.84 2i83A19 ASN 101 HA -0.08 0.09 0.35 -0.75 4.76 4.36 2i83A19 ASN 101 HB3 -0.17 -0.03 -0.07 -0.04 2.79 2.47 2i83A19 ASN 101 HD21 -0.14 -0.13 -0.13 -0.04 7.03 6.59 2i83A19 ASN 101 HD22 -0.10 -0.11 -0.01 -0.04 7.74 7.48 2i83A19 ASN 101 HB2 -0.07 -0.05 0.08 -0.04 2.88 2.80 2i83A19 THR 102 H -0.04 0.36 0.28 -0.55 8.28 8.34 2i83A19 THR 102 HA -0.02 -0.02 0.46 -0.75 4.39 4.07 2i83A19 THR 102 HB 0.01 0.17 -0.05 -0.04 4.32 4.41 2i83A19 THR 102 HG23 -0.03 -0.03 -0.11 -0.04 1.22 1.01 2i83A19 GLY 103 H 0.00 0.29 0.38 -0.55 8.43 8.56 2i83A19 GLY 103 HA2 0.01 0.04 0.32 -0.51 4.01 3.87 2i83A19 GLY 103 HA3 0.01 0.14 0.87 -0.51 4.01 4.53 2i83A19 VAL 104 H 0.03 0.20 0.11 -0.55 8.24 8.03 2i83A19 VAL 104 HA 0.04 0.12 0.90 -0.75 4.13 4.44 2i83A19 VAL 104 HB 0.02 0.02 0.15 -0.04 2.12 2.26 2i83A19 VAL 104 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.74 2i83A19 VAL 104 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.83 2i83A19 TYR 105 H 0.10 0.27 0.02 -0.55 8.29 8.13 2i83A19 TYR 105 HA -0.02 0.14 0.83 -0.75 4.56 4.75 2i83A19 TYR 105 HB3 -0.01 0.08 -0.06 -0.04 2.98 2.95 2i83A19 TYR 105 HD2 -0.01 -0.01 -0.03 -0.04 7.15 7.06 2i83A19 TYR 105 HE2 -0.01 -0.05 0.02 -0.04 6.85 6.77 2i83A19 TYR 105 HB2 -0.01 0.04 -0.28 -0.04 3.06 2.77 2i83A19 ILE 106 H -0.79 0.16 0.15 -0.55 8.25 7.23 2i83A19 ILE 106 HA -0.21 0.06 0.88 -0.75 4.18 4.16 2i83A19 ILE 106 HB -0.27 -0.06 0.07 -0.04 1.89 1.59 2i83A19 ILE 106 HG13 -0.16 0.28 0.28 -0.04 1.21 1.57 2i83A19 ILE 106 HG23 -0.41 -0.00 -0.00 -0.04 0.93 0.47 2i83A19 ILE 106 HD13 -0.34 -0.06 -0.00 -0.04 0.88 0.44 2i83A19 ILE 106 HG12 -0.15 -0.00 -0.02 -0.04 1.49 1.28 2i83A19 LEU 107 H -0.15 0.72 0.44 -0.55 8.37 8.84 2i83A19 LEU 107 HA -0.19 0.13 0.67 -0.75 4.35 4.21 2i83A19 LEU 107 HB3 -0.42 -0.02 0.00 -0.04 1.64 1.15 2i83A19 LEU 107 HG 0.12 0.13 -0.24 -0.04 1.64 1.61 2i83A19 LEU 107 HD13 0.24 -0.01 -0.09 -0.04 0.93 1.03 2i83A19 LEU 107 HD23 0.02 -0.02 0.10 -0.04 0.89 0.95 2i83A19 LEU 107 HB2 -0.02 -0.03 -0.24 -0.04 1.64 1.31 2i83A19 THR 108 H -0.44 0.26 0.18 -0.55 8.28 7.73 2i83A19 THR 108 HA -0.29 0.08 0.53 -0.75 4.39 3.96 2i83A19 THR 108 HB -0.10 0.09 -0.17 -0.04 4.32 4.11 2i83A19 THR 108 HG23 -0.09 0.01 -0.12 -0.04 1.22 0.97 2i83A19 SER 109 H -0.03 0.12 0.13 -0.55 8.46 8.13 2i83A19 SER 109 HA 0.10 0.17 0.78 -0.75 4.49 4.78 2i83A19 SER 109 HB3 0.24 0.02 -0.04 -0.04 3.93 4.11 2i83A19 SER 109 HB2 0.52 0.00 0.00 -0.04 3.95 4.44 2i83A19 ASN 110 H 0.16 0.08 0.10 -0.55 8.53 8.31 2i83A19 ASN 110 HA 0.04 0.25 0.95 -0.75 4.76 5.24 2i83A19 ASN 110 HB3 0.05 0.04 0.02 -0.04 2.79 2.86 2i83A19 ASN 110 HD21 0.07 -0.02 -0.04 -0.04 7.03 7.00 2i83A19 ASN 110 HD22 0.03 0.03 -0.07 -0.04 7.74 7.68 2i83A19 ASN 110 HB2 0.08 -0.05 0.15 -0.04 2.88 3.02 2i83A19 THR 111 H 0.08 0.11 0.05 -0.55 8.28 7.98 2i83A19 THR 111 HA 0.04 0.19 0.80 -0.75 4.39 4.67 2i83A19 THR 111 HB 0.02 0.01 0.18 -0.04 4.32 4.49 2i83A19 THR 111 HG23 0.02 0.05 -0.06 -0.04 1.22 1.19 2i83A19 SER 112 H 0.09 0.25 -0.04 -0.55 8.46 8.21 2i83A19 SER 112 HA 0.01 0.04 0.41 -0.75 4.49 4.19 2i83A19 SER 112 HB3 0.06 -0.15 -0.19 -0.04 3.93 3.61 2i83A19 SER 112 HB2 -0.00 0.19 0.20 -0.04 3.95 4.29 2i83A19 GLN 113 H -0.03 0.11 0.07 -0.55 8.47 8.08 2i83A19 GLN 113 HA 0.22 0.11 0.58 -0.75 4.36 4.51 2i83A19 GLN 113 HB3 0.07 -0.07 -0.17 -0.04 2.02 1.81 2i83A19 GLN 113 HG3 0.02 0.01 -0.37 -0.04 2.39 2.01 2i83A19 GLN 113 HE21 0.02 0.05 -0.11 -0.04 6.97 6.89 2i83A19 GLN 113 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 2i83A19 GLN 113 HB2 0.12 0.09 -0.46 -0.04 2.15 1.86 2i83A19 GLN 113 HG2 -0.06 0.05 -0.19 -0.04 2.40 2.16 2i83A19 TYR 114 H 0.26 0.70 0.27 -0.55 8.29 8.97 2i83A19 TYR 114 HA 0.00 0.06 0.36 -0.75 4.56 4.23 2i83A19 TYR 114 HB3 -0.45 0.08 0.10 -0.04 2.98 2.66 2i83A19 TYR 114 HD2 0.02 -0.10 -0.10 -0.04 7.15 6.93 2i83A19 TYR 114 HE2 0.08 -0.06 -0.02 -0.04 6.85 6.80 2i83A19 TYR 114 HB2 -0.16 -0.03 -0.20 -0.04 3.06 2.63 2i83A19 ASP 115 H -0.16 0.14 0.14 -0.55 8.40 7.97 2i83A19 ASP 115 HA -0.03 0.01 0.47 -0.75 4.63 4.32 2i83A19 ASP 115 HB3 -0.56 0.09 -0.01 -0.04 2.70 2.19 2i83A19 ASP 115 HB2 -1.07 -0.05 0.17 -0.04 2.71 1.71 2i83A19 THR 116 H -0.12 0.35 0.29 -0.55 8.28 8.25 2i83A19 THR 116 HA -0.45 -0.01 0.82 -0.75 4.39 3.99 2i83A19 THR 116 HB 0.04 0.05 -0.14 -0.04 4.32 4.23 2i83A19 THR 116 HG23 0.06 0.03 -0.02 -0.04 1.22 1.24 2i83A19 TYR 117 H -0.17 0.18 0.24 -0.55 8.29 7.99 2i83A19 TYR 117 HA 0.03 0.10 1.19 -0.75 4.56 5.12 2i83A19 TYR 117 HB3 0.29 0.15 0.08 -0.04 2.98 3.46 2i83A19 TYR 117 HD2 0.15 0.02 -0.15 -0.04 7.15 7.13 2i83A19 TYR 117 HE2 -0.16 0.00 -0.11 -0.04 6.85 6.54 2i83A19 TYR 117 HB2 0.11 -0.06 -0.00 -0.04 3.06 3.06 2i83A19 CYS 118 H -0.28 0.78 0.42 -0.55 8.50 8.88 2i83A19 CYS 118 HA -0.02 0.09 0.74 -0.75 4.58 4.63 2i83A19 CYS 118 HB3 -0.04 0.05 -0.14 -0.04 2.97 2.80 2i83A19 CYS 118 HB2 -0.83 -0.00 -0.14 -0.04 2.97 1.96 2i83A19 PHE 119 H 0.15 0.74 0.20 -0.55 8.34 8.88 2i83A19 PHE 119 HA 0.15 0.22 1.14 -0.75 4.62 5.37 2i83A19 PHE 119 HB3 0.03 0.14 -0.03 -0.04 3.06 3.16 2i83A19 PHE 119 HD2 0.03 -0.06 -0.41 -0.04 7.28 6.80 2i83A19 PHE 119 HE2 0.03 0.09 0.00 -0.04 7.38 7.46 2i83A19 PHE 119 HZ 0.02 -0.07 0.01 -0.04 7.32 7.24 2i83A19 PHE 119 HB2 -0.02 -0.16 -0.07 -0.04 3.15 2.86 2i83A19 ASN 120 H -0.50 0.72 0.34 -0.55 8.53 8.55 2i83A19 ASN 120 HA -0.16 0.17 0.98 -0.75 4.76 4.99 2i83A19 ASN 120 HB3 -0.23 -0.15 -0.01 -0.04 2.79 2.35 2i83A19 ASN 120 HD21 -0.06 -0.22 0.11 -0.04 7.03 6.82 2i83A19 ASN 120 HD22 0.02 0.26 -0.18 -0.04 7.74 7.80 2i83A19 ASN 120 HB2 -0.19 0.06 0.10 -0.04 2.88 2.80 2i83A19 ALA 121 H -0.16 0.24 0.08 -0.55 8.40 8.03 2i83A19 ALA 121 HA -0.17 0.23 0.89 -0.75 4.34 4.54 2i83A19 ALA 121 HB3 0.03 0.02 0.12 -0.04 1.41 1.53 2i83A19 SER 122 H -0.16 0.18 -0.21 -0.55 8.46 7.72 2i83A19 SER 122 HA -0.04 0.12 0.55 -0.75 4.49 4.37 2i83A19 SER 122 HB3 -0.06 -0.03 -0.02 -0.04 3.93 3.79 2i83A19 SER 122 HB2 -0.09 -0.09 -0.03 -0.04 3.95 3.70 2i83A19 ALA 123 H -0.13 0.01 0.06 -0.55 8.40 7.79 2i83A19 ALA 123 HA -0.07 0.01 0.36 -0.75 4.34 3.88 2i83A19 ALA 123 HB3 -0.10 0.03 0.10 -0.04 1.41 1.40 2i83A19 PRO 124 HA 0.00 0.14 0.43 -0.51 4.44 4.50 2i83A19 PRO 124 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 2i83A19 PRO 124 HG3 -0.03 0.01 0.03 -0.04 2.03 2.00 2i83A19 PRO 124 HD3 -0.05 0.10 0.18 -0.04 3.65 3.85 2i83A19 PRO 124 HB2 -0.00 -0.13 0.06 -0.04 2.28 2.17 2i83A19 PRO 124 HG2 -0.03 0.16 -0.04 -0.04 2.03 2.08 2i83A19 PRO 124 HD2 -0.06 0.08 0.24 -0.04 3.68 3.89 2i83A19 PRO 125 HA 0.07 0.15 0.41 -0.51 4.44 4.55 2i83A19 PRO 125 HB3 0.04 0.04 0.11 -0.04 2.02 2.17 2i83A19 PRO 125 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 2i83A19 PRO 125 HD3 0.02 0.18 0.18 -0.04 3.65 3.99 2i83A19 PRO 125 HB2 0.04 0.01 0.03 -0.04 2.28 2.32 2i83A19 PRO 125 HG2 0.02 0.01 0.04 -0.04 2.03 2.06 2i83A19 PRO 125 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 2i83A19 GLU 126 H 0.02 0.02 -0.39 -0.55 8.60 7.71 2i83A19 GLU 126 HA 0.06 0.22 0.85 -0.75 4.29 4.67 2i83A19 GLU 126 HB3 0.03 0.01 0.00 -0.04 1.99 1.99 2i83A19 GLU 126 HG3 -0.00 0.08 -0.34 -0.04 2.34 2.04 2i83A19 GLU 126 HB2 0.04 -0.04 0.16 -0.04 2.09 2.22 2i83A19 GLU 126 HG2 0.01 -0.07 -0.02 -0.04 2.34 2.21 2i83A19 GLU 127 H 0.07 0.15 0.16 -0.55 8.60 8.43 2i83A19 GLU 127 HA -0.12 0.10 0.71 -0.75 4.29 4.23 2i83A19 GLU 127 HB3 0.33 0.04 0.10 -0.04 1.99 2.42 2i83A19 GLU 127 HG3 0.05 -0.07 0.22 -0.04 2.34 2.49 2i83A19 GLU 127 HB2 -0.27 0.01 -0.01 -0.04 2.09 1.79 2i83A19 GLU 127 HG2 0.15 0.08 0.09 -0.04 2.34 2.62 2i83A19 ASP 128 H -0.24 0.73 0.39 -0.55 8.40 8.73 2i83A19 ASP 128 HA -0.10 0.11 0.86 -0.75 4.63 4.74 2i83A19 ASP 128 HB3 -0.09 -0.09 0.07 -0.04 2.70 2.55 2i83A19 ASP 128 HB2 -0.09 0.11 0.14 -0.04 2.71 2.83 2i83A19 CYS 129 H -0.11 0.22 0.09 -0.55 8.50 8.15 2i83A19 CYS 129 HA -0.14 0.02 0.73 -0.75 4.58 4.42 2i83A19 CYS 129 HB3 -0.08 0.04 0.21 -0.04 2.97 3.10 2i83A19 CYS 129 HB2 -0.08 0.05 0.18 -0.04 2.97 3.08 2i83A19 THR 130 H -0.12 0.40 -0.45 -0.55 8.28 7.56 2i83A19 THR 130 HA -0.10 0.20 0.65 -0.75 4.39 4.39 2i83A19 THR 130 HB -0.08 -0.08 0.05 -0.04 4.32 4.17 2i83A19 THR 130 HG23 -0.07 0.09 -0.23 -0.04 1.22 0.97 2i83A19 SER 131 H -0.10 0.11 -0.08 -0.55 8.46 7.85 2i83A19 SER 131 HA -0.14 0.20 0.80 -0.75 4.49 4.59 2i83A19 SER 131 HB3 -0.11 -0.05 0.03 -0.04 3.93 3.76 2i83A19 SER 131 HB2 -0.15 0.09 -0.25 -0.04 3.95 3.60 2i83A19 VAL 132 H -0.09 0.18 -0.11 -0.55 8.24 7.67 2i83A19 VAL 132 HA -0.06 0.02 0.32 -0.75 4.13 3.66 2i83A19 VAL 132 HB -0.06 0.03 -0.03 -0.04 2.12 2.02 2i83A19 VAL 132 HG13 -0.04 0.01 -0.03 -0.04 0.97 0.87 2i83A19 VAL 132 HG23 -0.06 -0.00 -0.01 -0.04 0.95 0.84 2i83A19 THR 133 H -0.08 0.02 -0.52 -0.55 8.28 7.15 2i83A19 THR 133 HA -0.04 0.15 0.92 -0.75 4.39 4.66 2i83A19 THR 133 HB -0.04 -0.01 -0.10 -0.04 4.32 4.13 2i83A19 THR 133 HG23 -0.08 -0.03 -0.03 -0.04 1.22 1.05 2i83A19 ASP 134 H -0.03 0.11 0.05 -0.55 8.40 7.99 2i83A19 ASP 134 HA -0.01 0.15 0.68 -0.75 4.63 4.70 2i83A19 ASP 134 HB3 0.03 -0.10 0.14 -0.04 2.70 2.72 2i83A19 ASP 134 HB2 -0.01 0.02 0.06 -0.04 2.71 2.74 2i83A19 LEU 135 H 0.15 0.04 0.10 -0.55 8.37 8.11 2i83A19 LEU 135 HA 0.13 0.10 0.32 -0.75 4.35 4.16 2i83A19 LEU 135 HB3 0.01 0.05 0.19 -0.04 1.64 1.85 2i83A19 LEU 135 HG 0.14 -0.10 0.10 -0.04 1.64 1.74 2i83A19 LEU 135 HD13 0.01 -0.07 -0.16 -0.04 0.93 0.67 2i83A19 LEU 135 HD23 -0.01 0.09 0.00 -0.04 0.89 0.94 2i83A19 LEU 135 HB2 -0.08 0.08 0.09 -0.04 1.64 1.69 2i83A19 PRO 136 HA 0.01 0.10 0.40 -0.51 4.44 4.44 2i83A19 PRO 136 HB3 0.02 0.05 0.09 -0.04 2.02 2.13 2i83A19 PRO 136 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 2i83A19 PRO 136 HD3 0.05 0.16 -0.39 -0.04 3.65 3.43 2i83A19 PRO 136 HB2 0.01 0.00 0.17 -0.04 2.28 2.41 2i83A19 PRO 136 HG2 -0.02 0.05 0.06 -0.04 2.03 2.07 2i83A19 PRO 136 HD2 -0.03 0.39 0.02 -0.04 3.68 4.01 2i83A19 ASN 137 H 0.01 0.55 0.24 -0.55 8.53 8.78 2i83A19 ASN 137 HA 0.02 0.02 0.23 -0.75 4.76 4.28 2i83A19 ASN 137 HB3 0.03 -0.05 0.19 -0.04 2.79 2.92 2i83A19 ASN 137 HD21 0.01 0.02 -0.08 -0.04 7.03 6.94 2i83A19 ASN 137 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 2i83A19 ASN 137 HB2 0.02 0.14 -0.26 -0.04 2.88 2.74 2i83A19 ALA 138 H 0.00 0.03 -0.93 -0.55 8.40 6.96 2i83A19 ALA 138 HA 0.01 0.04 0.41 -0.75 4.34 4.05 2i83A19 ALA 138 HB3 -0.10 0.01 0.08 -0.04 1.41 1.36 2i83A19 PHE 139 H 0.11 0.37 0.32 -0.55 8.34 8.59 2i83A19 PHE 139 HA -0.01 0.21 0.63 -0.75 4.62 4.70 2i83A19 PHE 139 HB3 -0.01 -0.01 0.02 -0.04 3.06 3.02 2i83A19 PHE 139 HD2 0.00 0.06 0.11 -0.04 7.28 7.41 2i83A19 PHE 139 HE2 0.01 -0.01 0.08 -0.04 7.38 7.42 2i83A19 PHE 139 HZ 0.01 -0.05 0.04 -0.04 7.32 7.28 2i83A19 PHE 139 HB2 -0.01 -0.03 -0.36 -0.04 3.15 2.71 2i83A19 ASP 140 H 0.00 0.10 0.07 -0.55 8.40 8.03 2i83A19 ASP 140 HA -0.10 0.11 0.86 -0.75 4.63 4.75 2i83A19 ASP 140 HB3 -0.03 0.01 0.21 -0.04 2.70 2.84 2i83A19 ASP 140 HB2 -0.01 0.01 0.13 -0.04 2.71 2.81 2i83A19 GLY 141 H -0.20 0.20 0.14 -0.55 8.43 8.02 2i83A19 GLY 141 HA2 -0.10 -0.01 0.32 -0.51 4.01 3.72 2i83A19 GLY 141 HA3 -0.07 0.22 0.82 -0.51 4.01 4.46 2i83A19 PRO 142 HA -0.08 0.07 0.41 -0.51 4.44 4.33 2i83A19 PRO 142 HB3 -0.04 0.01 0.13 -0.04 2.02 2.08 2i83A19 PRO 142 HG3 -0.03 0.02 0.10 -0.04 2.03 2.09 2i83A19 PRO 142 HD3 -0.06 0.09 0.16 -0.04 3.65 3.80 2i83A19 PRO 142 HB2 -0.02 -0.00 0.21 -0.04 2.28 2.42 2i83A19 PRO 142 HG2 -0.02 0.04 0.12 -0.04 2.03 2.13 2i83A19 PRO 142 HD2 -0.05 0.14 0.17 -0.04 3.68 3.90 2i83A19 ILE 143 H -0.08 0.55 0.27 -0.55 8.25 8.45 2i83A19 ILE 143 HA 0.03 0.13 0.82 -0.75 4.18 4.41 2i83A19 ILE 143 HB 0.01 0.02 -0.17 -0.04 1.89 1.71 2i83A19 ILE 143 HG13 -0.00 0.20 -0.24 -0.04 1.21 1.13 2i83A19 ILE 143 HG23 0.04 0.00 -0.11 -0.04 0.93 0.82 2i83A19 ILE 143 HD13 -0.04 0.04 -0.57 -0.04 0.88 0.27 2i83A19 ILE 143 HG12 -0.00 -0.03 -0.16 -0.04 1.49 1.25 2i83A19 THR 144 H 0.08 0.52 0.32 -0.55 8.28 8.64 2i83A19 THR 144 HA 0.18 0.24 0.94 -0.75 4.39 5.00 2i83A19 THR 144 HB 0.08 -0.09 -0.02 -0.04 4.32 4.26 2i83A19 THR 144 HG23 0.12 0.01 0.07 -0.04 1.22 1.38 2i83A19 ILE 145 H 0.14 0.28 0.21 -0.55 8.25 8.33 2i83A19 ILE 145 HA 0.16 -0.05 0.78 -0.75 4.18 4.32 2i83A19 ILE 145 HB 0.28 0.12 -0.19 -0.04 1.89 2.06 2i83A19 ILE 145 HG13 0.45 0.06 -0.16 -0.04 1.21 1.52 2i83A19 ILE 145 HG23 0.19 0.01 -0.04 -0.04 0.93 1.04 2i83A19 ILE 145 HD13 0.13 -0.01 -0.43 -0.04 0.88 0.52 2i83A19 ILE 145 HG12 0.18 -0.12 -0.27 -0.04 1.49 1.25 2i83A19 THR 146 H 0.13 0.47 -0.15 -0.55 8.28 8.18 2i83A19 THR 146 HA 0.36 0.15 1.01 -0.75 4.39 5.16 2i83A19 THR 146 HB -0.00 -0.07 0.08 -0.04 4.32 4.28 2i83A19 THR 146 HG23 -0.06 -0.03 -0.17 -0.04 1.22 0.92 2i83A19 ILE 147 H 0.16 0.18 0.07 -0.55 8.25 8.11 2i83A19 ILE 147 HA 0.04 0.37 1.03 -0.75 4.18 4.87 2i83A19 ILE 147 HB -0.02 -0.06 -0.08 -0.04 1.89 1.68 2i83A19 ILE 147 HG13 -0.09 0.22 0.05 -0.04 1.21 1.34 2i83A19 ILE 147 HG23 -0.09 -0.01 -0.17 -0.04 0.93 0.62 2i83A19 ILE 147 HD13 -0.20 -0.00 -0.11 -0.04 0.88 0.52 2i83A19 ILE 147 HG12 -0.11 0.12 -0.16 -0.04 1.49 1.30 2i83A19 VAL 148 H -0.03 0.47 0.17 -0.55 8.24 8.31 2i83A19 VAL 148 HA -0.07 -0.06 0.52 -0.75 4.13 3.76 2i83A19 VAL 148 HB -0.05 0.01 0.00 -0.04 2.12 2.04 2i83A19 VAL 148 HG13 -0.03 -0.04 -0.05 -0.04 0.97 0.82 2i83A19 VAL 148 HG23 0.05 0.07 0.01 -0.04 0.95 1.04 2i83A19 ASN 149 H -0.21 0.01 0.16 -0.55 8.53 7.94 2i83A19 ASN 149 HA -0.16 0.14 0.32 -0.75 4.76 4.30 2i83A19 ASN 149 HB3 -0.11 -0.13 -0.01 -0.04 2.79 2.50 2i83A19 ASN 149 HD21 -0.20 0.07 0.04 -0.04 7.03 6.90 2i83A19 ASN 149 HD22 -0.11 0.06 0.04 -0.04 7.74 7.68 2i83A19 ASN 149 HB2 -0.21 0.07 0.16 -0.04 2.88 2.86 2i83A19 ARG 150 H -0.09 0.12 0.18 -0.55 8.46 8.11 2i83A19 ARG 150 HA -0.08 0.33 0.73 -0.75 4.34 4.57 2i83A19 ARG 150 HB3 -0.07 -0.06 0.13 -0.04 1.80 1.76 2i83A19 ARG 150 HG3 -0.05 0.07 -0.11 -0.04 1.67 1.54 2i83A19 ARG 150 HD3 -0.05 0.03 -0.00 -0.04 3.22 3.16 2i83A19 ARG 150 HB2 -0.06 0.05 0.06 -0.04 1.90 1.90 2i83A19 ARG 150 HG2 -0.07 -0.14 0.14 -0.04 1.67 1.57 2i83A19 ARG 150 HD2 -0.06 0.01 0.02 -0.04 3.22 3.15 2i83A19 ASP 151 H -0.07 -0.03 -0.15 -0.55 8.40 7.61 2i83A19 ASP 151 HA -0.05 0.22 0.65 -0.75 4.63 4.71 2i83A19 ASP 151 HB3 -0.04 -0.02 0.02 -0.04 2.70 2.62 2i83A19 ASP 151 HB2 -0.04 0.07 0.11 -0.04 2.71 2.81 2i83A19 GLY 152 H -0.07 0.35 -0.87 -0.55 8.43 7.31 2i83A19 GLY 152 HA2 -0.05 0.05 0.24 -0.51 4.01 3.74 2i83A19 GLY 152 HA3 -0.05 0.05 0.32 -0.51 4.01 3.82 2i83A19 THR 153 H -0.07 -0.09 -0.10 -0.55 8.28 7.47 2i83A19 THR 153 HA -0.01 0.16 0.27 -0.75 4.39 4.05 2i83A19 THR 153 HB -0.10 -0.05 0.11 -0.04 4.32 4.23 2i83A19 THR 153 HG23 -0.12 0.02 -0.02 -0.04 1.22 1.06 2i83A19 ARG 154 H 0.09 0.10 0.07 -0.55 8.46 8.17 2i83A19 ARG 154 HA 0.06 0.26 0.70 -0.75 4.34 4.61 2i83A19 ARG 154 HB3 0.04 0.01 0.08 -0.04 1.80 1.90 2i83A19 ARG 154 HG3 0.09 0.02 -0.00 -0.04 1.67 1.73 2i83A19 ARG 154 HD3 0.04 -0.02 0.02 -0.04 3.22 3.22 2i83A19 ARG 154 HB2 0.04 0.03 0.18 -0.04 1.90 2.12 2i83A19 ARG 154 HG2 0.09 -0.07 0.07 -0.04 1.67 1.72 2i83A19 ARG 154 HD2 0.03 0.02 0.04 -0.04 3.22 3.26 2i83A19 TYR 155 H 0.21 0.08 -0.77 -0.55 8.29 7.26 2i83A19 TYR 155 HA 0.01 0.13 0.52 -0.75 4.56 4.47 2i83A19 TYR 155 HB3 0.01 0.12 -0.18 -0.04 2.98 2.89 2i83A19 TYR 155 HD2 0.00 -0.10 -0.29 -0.04 7.15 6.72 2i83A19 TYR 155 HE2 0.00 -0.03 0.06 -0.04 6.85 6.85 2i83A19 TYR 155 HB2 -0.00 -0.13 -0.11 -0.04 3.06 2.77 2i83A19 VAL 156 H 0.05 0.09 0.03 -0.55 8.24 7.86 2i83A19 VAL 156 HA 0.05 0.12 0.58 -0.75 4.13 4.13 2i83A19 VAL 156 HB -0.01 -0.00 0.03 -0.04 2.12 2.10 2i83A19 VAL 156 HG13 0.04 -0.00 0.03 -0.04 0.97 1.00 2i83A19 VAL 156 HG23 0.05 -0.00 -0.10 -0.04 0.95 0.86 2i83A19 GLN 157 H 0.09 0.25 0.16 -0.55 8.47 8.43 2i83A19 GLN 157 HA 0.14 0.13 0.46 -0.75 4.36 4.33 2i83A19 GLN 157 HB3 0.10 0.10 -0.18 -0.04 2.02 2.01 2i83A19 GLN 157 HG3 0.11 -0.01 -0.20 -0.04 2.39 2.25 2i83A19 GLN 157 HE21 0.15 -0.04 -0.14 -0.04 6.97 6.90 2i83A19 GLN 157 HE22 0.06 0.01 -0.09 -0.04 7.69 7.63 2i83A19 GLN 157 HB2 0.15 -0.17 0.07 -0.04 2.15 2.16 2i83A19 GLN 157 HG2 0.09 0.15 -0.27 -0.04 2.40 2.33 2i83A19 LYS 158 H 0.22 0.14 0.03 -0.55 8.42 8.26 2i83A19 LYS 158 HA 0.11 0.03 0.44 -0.75 4.32 4.15 2i83A19 LYS 158 HB3 0.11 0.22 0.04 -0.04 1.79 2.12 2i83A19 LYS 158 HG3 -0.02 0.02 -0.03 -0.04 1.46 1.39 2i83A19 LYS 158 HD3 0.44 -0.00 -0.16 -0.04 1.68 1.92 2i83A19 LYS 158 HE3 0.09 -0.01 -0.07 -0.04 2.99 2.97 2i83A19 LYS 158 HB2 0.05 0.01 0.02 -0.04 1.87 1.91 2i83A19 LYS 158 HG2 0.38 -0.11 -0.14 -0.04 1.46 1.54 2i83A19 LYS 158 HD2 0.17 0.07 -0.20 -0.04 1.69 1.69 2i83A19 LYS 158 HE2 0.22 -0.02 -0.07 -0.04 2.99 3.08 2i83A19 GLY 159 H 0.09 0.22 0.09 -0.55 8.43 8.29 2i83A19 GLY 159 HA2 -0.02 0.15 0.38 -0.51 4.01 4.01 2i83A19 GLY 159 HA3 0.16 0.03 0.41 -0.51 4.01 4.09 2i83A19 GLU 160 H 0.09 0.25 0.07 -0.55 8.60 8.47 2i83A19 GLU 160 HA -0.11 0.11 0.73 -0.75 4.29 4.27 2i83A19 GLU 160 HB3 -0.07 0.01 0.06 -0.04 1.99 1.94 2i83A19 GLU 160 HG3 -0.11 0.03 0.06 -0.04 2.34 2.28 2i83A19 GLU 160 HB2 -0.07 -0.01 -0.25 -0.04 2.09 1.72 2i83A19 GLU 160 HG2 -0.09 0.05 -0.17 -0.04 2.34 2.08 2i83A19 TYR 161 H -0.44 0.19 0.12 -0.55 8.29 7.61 2i83A19 TYR 161 HA 0.11 0.23 0.99 -0.75 4.56 5.13 2i83A19 TYR 161 HB3 0.11 -0.01 -0.07 -0.04 2.98 2.96 2i83A19 TYR 161 HD2 0.06 -0.03 -0.20 -0.04 7.15 6.93 2i83A19 TYR 161 HE2 0.03 0.00 -0.04 -0.04 6.85 6.81 2i83A19 TYR 161 HB2 0.07 0.04 -0.01 -0.04 3.06 3.12 2i83A19 ARG 162 H 0.17 0.27 0.18 -0.55 8.46 8.52 2i83A19 ARG 162 HA 0.08 0.13 0.80 -0.75 4.34 4.60 2i83A19 ARG 162 HB3 0.02 0.02 -0.07 -0.04 1.80 1.73 2i83A19 ARG 162 HG3 -0.03 0.02 -0.15 -0.04 1.67 1.47 2i83A19 ARG 162 HD3 -0.03 0.03 0.09 -0.04 3.22 3.27 2i83A19 ARG 162 HB2 0.03 0.03 0.00 -0.04 1.90 1.93 2i83A19 ARG 162 HG2 -0.05 0.06 -0.60 -0.04 1.67 1.04 2i83A19 ARG 162 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.14 2i83A19 THR 163 H 0.07 0.20 0.08 -0.55 8.28 8.09 2i83A19 THR 163 HA 0.06 0.16 0.96 -0.75 4.39 4.82 2i83A19 THR 163 HB 0.05 0.01 0.20 -0.04 4.32 4.55 2i83A19 THR 163 HG23 0.03 0.00 -0.00 -0.04 1.22 1.21 2i83A19 ASN 164 H 0.03 0.20 -0.04 -0.55 8.53 8.18 2i83A19 ASN 164 HA 0.02 0.18 0.83 -0.75 4.76 5.03 2i83A19 ASN 164 HB3 0.01 0.00 0.18 -0.04 2.79 2.95 2i83A19 ASN 164 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 2i83A19 ASN 164 HD22 -0.00 -0.03 0.03 -0.04 7.74 7.70 2i83A19 ASN 164 HB2 0.01 -0.07 -0.19 -0.04 2.88 2.59 2i83A19 PRO 165 HA 0.02 0.10 0.42 -0.51 4.44 4.46 2i83A19 PRO 165 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2i83A19 PRO 165 HG3 0.01 0.03 -0.01 -0.04 2.03 2.03 2i83A19 PRO 165 HD3 0.02 0.01 -0.16 -0.04 3.65 3.49 2i83A19 PRO 165 HB2 0.02 -0.04 0.06 -0.04 2.28 2.27 2i83A19 PRO 165 HG2 0.01 0.04 -0.07 -0.04 2.03 1.98 2i83A19 PRO 165 HD2 0.02 0.20 -0.05 -0.04 3.68 3.80 2i83A19 GLU 166 H 0.02 0.12 0.04 -0.55 8.60 8.23 2i83A19 GLU 166 HA 0.01 0.03 0.47 -0.75 4.29 4.05 2i83A19 GLU 166 HB3 0.01 0.22 0.10 -0.04 1.99 2.28 2i83A19 GLU 166 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.29 2i83A19 GLU 166 HB2 0.01 -0.02 0.02 -0.04 2.09 2.06 2i83A19 GLU 166 HG2 0.01 -0.06 0.12 -0.04 2.34 2.37 2i83A19 ASP 167 H 0.02 0.22 0.16 -0.55 8.40 8.26 2i83A19 ASP 167 HA 0.03 0.20 0.82 -0.75 4.63 4.93 2i83A19 ASP 167 HB3 0.04 0.01 -0.05 -0.04 2.70 2.66 2i83A19 ASP 167 HB2 0.03 -0.05 -0.15 -0.04 2.71 2.49 2i83A19 ILE 168 H 0.05 0.25 0.20 -0.55 8.25 8.20 2i83A19 ILE 168 HA 0.06 0.14 0.79 -0.75 4.18 4.41 2i83A19 ILE 168 HB 0.03 0.05 -0.17 -0.04 1.89 1.76 2i83A19 ILE 168 HG13 0.04 -0.02 0.06 -0.04 1.21 1.25 2i83A19 ILE 168 HG23 0.01 0.00 0.01 -0.04 0.93 0.91 2i83A19 ILE 168 HD13 0.01 0.00 -0.05 -0.04 0.88 0.81 2i83A19 ILE 168 HG12 0.03 0.01 -0.21 -0.04 1.49 1.28 2i83A19 TYR 169 H 0.14 0.15 0.04 -0.55 8.29 8.07 2i83A19 TYR 169 HA 0.00 0.24 0.97 -0.75 4.56 5.01 2i83A19 TYR 169 HB3 0.00 -0.01 0.22 -0.04 2.98 3.15 2i83A19 TYR 169 HD2 0.00 -0.02 0.00 -0.04 7.15 7.09 2i83A19 TYR 169 HE2 0.00 -0.02 0.00 -0.04 6.85 6.79 2i83A19 TYR 169 HB2 0.00 -0.06 0.00 -0.04 3.06 2.97 2i83A19 PRO 170 HA -0.02 0.06 0.41 -0.51 4.44 4.38 2i83A19 PRO 170 HB3 -0.02 0.01 0.04 -0.04 2.02 2.00 2i83A19 PRO 170 HG3 -0.04 0.03 -0.00 -0.04 2.03 1.97 2i83A19 PRO 170 HD3 -0.01 -0.00 -0.47 -0.04 3.65 3.12 2i83A19 PRO 170 HB2 -0.05 0.01 -0.05 -0.04 2.28 2.15 2i83A19 PRO 170 HG2 -0.11 0.03 0.00 -0.04 2.03 1.92 2i83A19 PRO 170 HD2 -0.12 0.22 0.14 -0.04 3.68 3.87 2i83A19 SER 171 H -0.03 0.14 0.06 -0.55 8.46 8.08 2i83A19 SER 171 HA -0.08 0.08 0.70 -0.75 4.49 4.44 2i83A19 SER 171 HB3 0.00 -0.06 0.07 -0.04 3.93 3.91 2i83A19 SER 171 HB2 -0.02 0.10 -0.10 -0.04 3.95 3.89 2i83A19 ASN 172 H -0.04 0.10 0.09 -0.55 8.53 8.13 2i83A19 ASN 172 HA -0.02 0.05 0.49 -0.75 4.76 4.53 2i83A19 ASN 172 HB3 -0.02 0.11 0.07 -0.04 2.79 2.91 2i83A19 ASN 172 HD21 -0.02 0.02 0.02 -0.04 7.03 7.01 2i83A19 ASN 172 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 2i83A19 ASN 172 HB2 -0.03 -0.03 0.13 -0.04 2.88 2.91 2i83A19 PRO 173 HA -0.00 0.11 0.42 -0.51 4.44 4.45 2i83A19 PRO 173 HB3 -0.00 0.03 0.15 -0.04 2.02 2.16 2i83A19 PRO 173 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 2i83A19 PRO 173 HD3 -0.01 0.14 0.21 -0.04 3.65 3.95 2i83A19 PRO 173 HB2 -0.00 0.01 0.11 -0.04 2.28 2.36 2i83A19 PRO 173 HG2 -0.01 0.02 -0.03 -0.04 2.03 1.97 2i83A19 PRO 173 HD2 -0.01 0.05 0.20 -0.04 3.68 3.88 2i83A19 THR 174 H -0.00 0.22 0.20 -0.55 8.28 8.15 2i83A19 THR 174 HA -0.00 0.12 0.66 -0.75 4.39 4.41 2i83A19 THR 174 HB -0.00 0.13 -0.15 -0.04 4.32 4.26 2i83A19 THR 174 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 2i83A19 ASP 175 H -0.00 0.24 0.20 -0.55 8.40 8.29 2i83A19 ASP 175 HA -0.00 0.18 0.80 -0.75 4.63 4.86 2i83A19 ASP 175 HB3 -0.00 -0.01 0.02 -0.04 2.70 2.66 2i83A19 ASP 175 HB2 -0.00 -0.02 -0.04 -0.04 2.71 2.61 2i83A19 ASP 176 H -0.00 0.25 0.17 -0.55 8.40 8.28 2i83A19 ASP 176 HA -0.00 0.07 0.56 -0.75 4.63 4.51 2i83A19 ASP 176 HB3 -0.00 -0.05 -0.10 -0.04 2.70 2.52 2i83A19 ASP 176 HB2 -0.00 0.13 -0.01 -0.04 2.71 2.80 2i83A19 ASP 177 H -0.00 0.21 0.16 -0.55 8.40 8.23 2i83A19 ASP 177 HA -0.00 0.21 0.83 -0.75 4.63 4.92 2i83A19 ASP 177 HB3 -0.00 0.05 -0.10 -0.04 2.70 2.61 2i83A19 ASP 177 HB2 -0.00 -0.12 0.15 -0.04 2.71 2.70 2i83A19 VAL 178 H -0.00 0.12 0.06 -0.55 8.24 7.87 2i83A19 VAL 178 HA -0.00 0.23 0.55 -0.75 4.13 4.15 2i83A19 VAL 178 HB -0.00 0.02 0.03 -0.04 2.12 2.13 2i83A19 VAL 178 HG13 -0.00 0.00 0.07 -0.04 0.97 1.00 2i83A19 VAL 178 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96