============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 5 1.000 -159.661 56.542 -37.590 -99.200 -91.000 PHE 9 1.000 -154.945 58.820 -41.857 -99.200 -91.000 TYR 19 0.840 -134.229 54.716 -34.633 -99.200 -91.000 PHE 46 1.000 -146.495 48.953 -46.288 -99.200 -91.000 TRP 68 1.040 -148.881 35.416 -31.904 -99.200 -91.000 TRP6 68 1.020 -146.943 34.364 -32.755 -99.200 -91.000 TYR 82 0.840 -156.436 45.946 -43.160 -99.200 -91.000 TYR 84 0.840 -146.234 47.836 -40.744 -99.200 -91.000 TYR 87 0.840 -151.787 43.527 -29.200 -99.200 -91.000 TYR 91 0.840 -147.632 56.340 -25.326 -99.200 -91.000 PHE 93 1.000 -157.129 57.424 -24.719 -99.200 -91.000 TYR 104 0.840 -149.750 61.583 -27.653 -99.200 -91.000 TYR 105 0.840 -153.465 53.226 -29.892 -99.200 -91.000 PHE 107 1.000 -148.936 50.184 -32.490 -99.200 -91.000 TYR 118 0.840 -163.726 61.182 -36.585 -99.200 -91.000 TYR 130 0.840 -154.667 42.356 -32.229 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r93H1 SER 2 HA -0.01 0.00 0.19 -0.75 4.49 3.92 2r93H1 SER 2 HB2 -0.00 0.02 0.22 -0.04 3.95 4.14 2r93H1 SER 2 HB3 -0.01 -0.08 0.14 -0.04 3.93 3.95 2r93H1 ASN 3 H 0.02 0.10 0.05 -0.55 8.53 8.16 2r93H1 ASN 3 HA 0.01 0.18 0.82 -0.75 4.76 5.02 2r93H1 ASN 3 HB2 0.03 0.02 0.08 -0.04 2.88 2.97 2r93H1 ASN 3 HB3 0.03 -0.16 0.26 -0.04 2.79 2.87 2r93H1 ASN 3 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 2r93H1 ASN 3 HD22 0.03 0.01 -0.00 -0.04 7.74 7.73 2r93H1 THR 4 H 0.03 0.18 0.18 -0.55 8.28 8.12 2r93H1 THR 4 HA 0.04 0.19 0.73 -0.75 4.39 4.60 2r93H1 THR 4 HB 0.04 0.00 -0.03 -0.04 4.32 4.30 2r93H1 THR 4 HG23 0.07 -0.06 0.03 -0.04 1.22 1.21 2r93H1 LEU 5 H 0.10 0.01 0.13 -0.55 8.37 8.06 2r93H1 LEU 5 HA 0.11 0.27 0.82 -0.75 4.35 4.80 2r93H1 LEU 5 HB2 0.11 -0.31 0.05 -0.04 1.64 1.45 2r93H1 LEU 5 HB3 0.12 0.02 0.04 -0.04 1.64 1.78 2r93H1 LEU 5 HG 0.08 -0.09 -0.51 -0.04 1.64 1.08 2r93H1 LEU 5 HD13 0.10 0.06 0.02 -0.04 0.93 1.07 2r93H1 LEU 5 HD23 0.08 0.06 0.17 -0.04 0.89 1.16 2r93H1 PHE 6 H 0.16 0.09 0.17 -0.55 8.34 8.21 2r93H1 PHE 6 HA 0.09 0.10 0.45 -0.75 4.62 4.51 2r93H1 PHE 6 HB2 0.04 0.15 -0.22 -0.04 3.15 3.07 2r93H1 PHE 6 HB3 0.03 -0.06 -0.17 -0.04 3.06 2.81 2r93H1 PHE 6 HD2 0.11 0.01 -0.18 -0.04 7.28 7.18 2r93H1 PHE 6 HE2 0.30 -0.05 -0.12 -0.04 7.38 7.48 2r93H1 PHE 6 HZ 0.21 -0.02 -0.06 -0.04 7.32 7.41 2r93H1 ASP 7 H -0.81 0.23 0.14 -0.55 8.40 7.42 2r93H1 ASP 7 HA -0.10 0.37 0.92 -0.75 4.63 5.08 2r93H1 ASP 7 HB2 -0.09 -0.10 -0.21 -0.04 2.71 2.27 2r93H1 ASP 7 HB3 -0.15 -0.01 -0.02 -0.04 2.70 2.48 2r93H1 ASP 8 H -0.02 0.49 0.30 -0.55 8.40 8.63 2r93H1 ASP 8 HA -0.14 0.06 0.35 -0.75 4.63 4.15 2r93H1 ASP 8 HB2 -0.35 0.15 -0.29 -0.04 2.71 2.19 2r93H1 ASP 8 HB3 0.10 -0.02 -0.11 -0.04 2.70 2.62 2r93H1 ILE 9 H -0.19 0.19 0.19 -0.55 8.25 7.89 2r93H1 ILE 9 HA 0.20 0.32 0.98 -0.75 4.18 4.93 2r93H1 ILE 9 HB -0.03 -0.07 0.10 -0.04 1.89 1.85 2r93H1 ILE 9 HG12 0.05 0.09 -0.04 -0.04 1.49 1.54 2r93H1 ILE 9 HG13 -0.00 -0.16 -0.61 -0.04 1.21 0.39 2r93H1 ILE 9 HG23 0.05 0.04 -0.15 -0.04 0.93 0.83 2r93H1 ILE 9 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.77 2r93H1 PHE 10 H 0.44 0.42 0.27 -0.55 8.34 8.92 2r93H1 PHE 10 HA 0.03 0.26 1.16 -0.75 4.62 5.31 2r93H1 PHE 10 HB2 0.03 -0.08 -0.06 -0.04 3.15 3.00 2r93H1 PHE 10 HB3 0.03 -0.01 0.05 -0.04 3.06 3.09 2r93H1 PHE 10 HD2 0.05 0.02 -0.35 -0.04 7.28 6.96 2r93H1 PHE 10 HE2 0.12 0.02 -0.31 -0.04 7.38 7.17 2r93H1 PHE 10 HZ 0.32 -0.02 -0.17 -0.04 7.32 7.41 2r93H1 GLN 11 H 0.20 0.26 0.25 -0.55 8.47 8.64 2r93H1 GLN 11 HA 0.09 0.54 1.02 -0.75 4.36 5.26 2r93H1 GLN 11 HB2 0.06 0.07 -0.14 -0.04 2.15 2.09 2r93H1 GLN 11 HB3 0.06 -0.07 0.09 -0.04 2.02 2.05 2r93H1 GLN 11 HG2 0.04 -0.01 -0.19 -0.04 2.40 2.20 2r93H1 GLN 11 HG3 0.04 0.03 -0.01 -0.04 2.39 2.41 2r93H1 GLN 11 HE21 0.02 -0.00 -0.09 -0.04 6.97 6.85 2r93H1 GLN 11 HE22 0.03 0.02 -0.20 -0.04 7.69 7.49 2r93H1 VAL 12 H 0.06 0.07 0.21 -0.55 8.24 8.03 2r93H1 VAL 12 HA 0.04 0.09 0.35 -0.75 4.13 3.86 2r93H1 VAL 12 HB 0.02 -0.21 0.21 -0.04 2.12 2.10 2r93H1 VAL 12 HG13 0.01 0.02 -0.34 -0.04 0.97 0.62 2r93H1 VAL 12 HG23 0.03 0.03 -0.07 -0.04 0.95 0.89 2r93H1 SER 13 H 0.04 0.60 0.72 -0.55 8.46 9.27 2r93H1 SER 13 HA 0.03 0.05 0.53 -0.75 4.49 4.34 2r93H1 SER 13 HB2 0.02 -0.03 0.13 -0.04 3.95 4.03 2r93H1 SER 13 HB3 0.03 -0.05 0.19 -0.04 3.93 4.06 2r93H1 GLU 14 H 0.02 0.21 0.00 -0.55 8.60 8.28 2r93H1 GLU 14 HA 0.01 0.03 0.37 -0.75 4.29 3.95 2r93H1 GLU 14 HB2 0.01 0.27 -0.09 -0.04 2.09 2.24 2r93H1 GLU 14 HB3 0.01 -0.07 -0.12 -0.04 1.99 1.77 2r93H1 GLU 14 HG2 0.01 0.08 -0.14 -0.04 2.34 2.25 2r93H1 GLU 14 HG3 0.01 -0.02 0.15 -0.04 2.34 2.43 2r93H1 VAL 15 H 0.01 0.22 0.16 -0.55 8.24 8.08 2r93H1 VAL 15 HA 0.01 0.18 0.87 -0.75 4.13 4.44 2r93H1 VAL 15 HB 0.00 -0.03 0.07 -0.04 2.12 2.12 2r93H1 VAL 15 HG13 0.01 0.02 -0.17 -0.04 0.97 0.79 2r93H1 VAL 15 HG23 -0.00 0.05 -0.25 -0.04 0.95 0.70 2r93H1 ASP 16 H 0.02 0.36 0.16 -0.55 8.40 8.39 2r93H1 ASP 16 HA 0.01 0.26 1.00 -0.75 4.63 5.15 2r93H1 ASP 16 HB2 0.01 0.03 -0.16 -0.04 2.71 2.55 2r93H1 ASP 16 HB3 0.02 0.03 0.15 -0.04 2.70 2.86 2r93H1 PRO 17 HA 0.06 0.22 0.83 -0.51 4.44 5.04 2r93H1 PRO 17 HB2 0.03 -0.05 0.09 -0.04 2.28 2.30 2r93H1 PRO 17 HB3 0.03 0.09 -0.03 -0.04 2.02 2.07 2r93H1 PRO 17 HG2 0.00 -0.01 0.23 -0.04 2.03 2.21 2r93H1 PRO 17 HG3 0.01 0.08 0.07 -0.04 2.03 2.14 2r93H1 PRO 17 HD2 0.00 0.13 0.18 -0.04 3.68 3.95 2r93H1 PRO 17 HD3 0.01 0.20 0.04 -0.04 3.65 3.86 2r93H1 GLY 18 H -0.02 0.25 -0.02 -0.55 8.43 8.10 2r93H1 GLY 18 HA2 -0.08 0.14 0.57 -0.51 4.01 4.14 2r93H1 GLY 18 HA3 -0.15 0.04 0.35 -0.51 4.01 3.75 2r93H1 ARG 19 H -0.04 0.49 -0.11 -0.55 8.46 8.24 2r93H1 ARG 19 HA -0.01 0.02 0.27 -0.75 4.34 3.86 2r93H1 ARG 19 HB2 -0.17 0.27 0.13 -0.04 1.90 2.09 2r93H1 ARG 19 HB3 -0.04 -0.03 0.23 -0.04 1.80 1.91 2r93H1 ARG 19 HG2 -0.03 0.00 0.03 -0.04 1.67 1.63 2r93H1 ARG 19 HG3 -0.07 -0.05 -0.18 -0.04 1.67 1.33 2r93H1 ARG 19 HD2 -0.08 0.03 -0.07 -0.04 3.22 3.07 2r93H1 ARG 19 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 2r93H1 TYR 20 H 0.09 0.08 -0.36 -0.55 8.29 7.55 2r93H1 TYR 20 HA 0.00 0.21 0.87 -0.75 4.56 4.88 2r93H1 TYR 20 HB2 0.01 -0.06 0.10 -0.04 3.06 3.07 2r93H1 TYR 20 HB3 0.01 -0.04 0.26 -0.04 2.98 3.18 2r93H1 TYR 20 HD2 0.01 0.04 0.05 -0.04 7.15 7.21 2r93H1 TYR 20 HE2 0.01 -0.02 -0.00 -0.04 6.85 6.80 2r93H1 ASN 21 H 0.11 0.24 -0.11 -0.55 8.53 8.23 2r93H1 ASN 21 HA 0.05 0.04 0.24 -0.75 4.76 4.33 2r93H1 ASN 21 HB2 0.03 0.01 -0.02 -0.04 2.88 2.86 2r93H1 ASN 21 HB3 0.02 0.04 0.07 -0.04 2.79 2.89 2r93H1 ASN 21 HD21 0.03 0.02 -0.00 -0.04 7.03 7.04 2r93H1 ASN 21 HD22 0.04 0.01 -0.00 -0.04 7.74 7.75 2r93H1 LYS 22 H 0.03 -0.01 -0.65 -0.55 8.42 7.24 2r93H1 LYS 22 HA 0.01 0.26 0.86 -0.75 4.32 4.69 2r93H1 LYS 22 HB2 -0.03 -0.01 -0.07 -0.04 1.87 1.72 2r93H1 LYS 22 HB3 -0.02 -0.04 0.10 -0.04 1.79 1.79 2r93H1 LYS 22 HG2 -0.00 0.15 -0.17 -0.04 1.46 1.40 2r93H1 LYS 22 HG3 0.00 -0.14 -0.54 -0.04 1.46 0.74 2r93H1 LYS 22 HD2 -0.02 -0.01 -0.08 -0.04 1.69 1.53 2r93H1 LYS 22 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.58 2r93H1 LYS 22 HE2 -0.00 0.04 -0.06 -0.04 2.99 2.93 2r93H1 LYS 22 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.84 2r93H1 VAL 23 H 0.05 0.62 0.15 -0.55 8.24 8.50 2r93H1 VAL 23 HA 0.02 -0.08 0.74 -0.75 4.13 4.07 2r93H1 VAL 23 HB -0.16 -0.04 -0.06 -0.04 2.12 1.82 2r93H1 VAL 23 HG13 0.01 0.01 -0.29 -0.04 0.97 0.65 2r93H1 VAL 23 HG23 -0.05 -0.03 -0.26 -0.04 0.95 0.57 2r93H1 CYS 24 H 0.06 0.64 0.37 -0.55 8.50 9.02 2r93H1 CYS 24 HA 0.11 0.19 1.01 -0.75 4.58 5.14 2r93H1 CYS 24 HB2 0.04 -0.00 -0.01 -0.04 2.97 2.96 2r93H1 CYS 24 HB3 0.04 -0.05 -0.04 -0.04 2.97 2.88 2r93H1 ARG 25 H 0.06 0.41 0.34 -0.55 8.46 8.72 2r93H1 ARG 25 HA 0.03 0.13 0.89 -0.75 4.34 4.64 2r93H1 ARG 25 HB2 0.07 -0.02 0.04 -0.04 1.90 1.95 2r93H1 ARG 25 HB3 0.05 -0.00 0.15 -0.04 1.80 1.95 2r93H1 ARG 25 HG2 0.02 0.05 -0.33 -0.04 1.67 1.37 2r93H1 ARG 25 HG3 0.03 -0.05 -0.30 -0.04 1.67 1.31 2r93H1 ARG 25 HD2 0.04 0.01 -0.09 -0.04 3.22 3.14 2r93H1 ARG 25 HD3 0.04 -0.01 -0.14 -0.04 3.22 3.07 2r93H1 ILE 26 H -0.00 0.93 0.35 -0.55 8.25 8.99 2r93H1 ILE 26 HA 0.01 0.27 1.15 -0.75 4.18 4.86 2r93H1 ILE 26 HB -0.01 0.08 0.05 -0.04 1.89 1.97 2r93H1 ILE 26 HG12 0.01 -0.02 -0.06 -0.04 1.49 1.38 2r93H1 ILE 26 HG13 0.01 -0.04 -0.33 -0.04 1.21 0.82 2r93H1 ILE 26 HG23 -0.00 -0.01 -0.22 -0.04 0.93 0.65 2r93H1 ILE 26 HD13 0.01 0.02 -0.17 -0.04 0.88 0.69 2r93H1 GLU 27 H 0.01 0.45 0.30 -0.55 8.60 8.82 2r93H1 GLU 27 HA -0.01 0.38 1.15 -0.75 4.29 5.05 2r93H1 GLU 27 HB2 0.01 -0.03 0.15 -0.04 2.09 2.19 2r93H1 GLU 27 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 2r93H1 GLU 27 HG2 -0.00 0.05 0.09 -0.04 2.34 2.44 2r93H1 GLU 27 HG3 0.01 -0.06 -0.37 -0.04 2.34 1.87 2r93H1 ALA 28 H 0.01 0.51 0.30 -0.55 8.40 8.67 2r93H1 ALA 28 HA 0.07 0.12 1.08 -0.75 4.34 4.85 2r93H1 ALA 28 HB3 0.10 -0.07 -0.26 -0.04 1.41 1.13 2r93H1 ALA 29 H 0.13 0.28 0.32 -0.55 8.40 8.58 2r93H1 ALA 29 HA 0.16 0.19 0.93 -0.75 4.34 4.86 2r93H1 ALA 29 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 2r93H1 SER 30 H -0.01 0.22 0.23 -0.55 8.46 8.35 2r93H1 SER 30 HA -0.46 0.22 1.05 -0.75 4.49 4.54 2r93H1 SER 30 HB2 -0.41 0.12 0.12 -0.04 3.95 3.73 2r93H1 SER 30 HB3 -0.11 0.10 0.30 -0.04 3.93 4.18 2r93H1 THR 31 H -0.21 0.45 0.26 -0.55 8.28 8.23 2r93H1 THR 31 HA -0.06 0.15 0.62 -0.75 4.39 4.35 2r93H1 THR 31 HB -0.07 -0.01 0.20 -0.04 4.32 4.39 2r93H1 THR 31 HG23 -0.03 -0.00 0.10 -0.04 1.22 1.24 2r93H1 THR 32 H -0.10 0.21 -0.77 -0.55 8.28 7.07 2r93H1 THR 32 HA -0.07 0.17 0.65 -0.75 4.39 4.39 2r93H1 THR 32 HB -0.10 -0.21 0.19 -0.04 4.32 4.15 2r93H1 THR 32 HG23 -0.10 0.01 0.01 -0.04 1.22 1.10 2r93H1 GLN 33 H -0.04 0.08 0.17 -0.55 8.47 8.12 2r93H1 GLN 33 HA -0.01 0.20 0.69 -0.75 4.36 4.49 2r93H1 GLN 33 HB2 0.08 -0.03 0.22 -0.04 2.15 2.38 2r93H1 GLN 33 HB3 0.07 -0.06 0.10 -0.04 2.02 2.08 2r93H1 GLN 33 HG2 0.08 0.03 0.04 -0.04 2.40 2.51 2r93H1 GLN 33 HG3 -0.01 0.09 0.03 -0.04 2.39 2.46 2r93H1 GLN 33 HE21 -0.59 0.03 0.02 -0.04 6.97 6.39 2r93H1 GLN 33 HE22 -0.20 0.02 0.00 -0.04 7.69 7.47 2r93H1 ASP 34 H 0.01 0.20 0.13 -0.55 8.40 8.19 2r93H1 ASP 34 HA 0.01 0.22 0.70 -0.75 4.63 4.80 2r93H1 ASP 34 HB2 0.01 -0.01 0.14 -0.04 2.71 2.81 2r93H1 ASP 34 HB3 0.01 0.03 0.20 -0.04 2.70 2.89 2r93H1 GLN 35 H 0.04 -0.14 -0.61 -0.55 8.47 7.22 2r93H1 GLN 35 HA 0.03 0.24 0.78 -0.75 4.36 4.65 2r93H1 GLN 35 HB2 0.07 -0.07 -0.04 -0.04 2.15 2.07 2r93H1 GLN 35 HB3 0.04 0.06 -0.00 -0.04 2.02 2.08 2r93H1 GLN 35 HG2 0.03 0.11 -0.11 -0.04 2.40 2.38 2r93H1 GLN 35 HG3 0.04 -0.19 -0.42 -0.04 2.39 1.78 2r93H1 GLN 35 HE21 0.04 0.03 -0.03 -0.04 6.97 6.97 2r93H1 GLN 35 HE22 0.03 0.03 -0.04 -0.04 7.69 7.67 2r93H1 CYS 36 H 0.07 -0.12 0.00 -0.55 8.50 7.90 2r93H1 CYS 36 HA 0.08 0.65 0.66 -0.75 4.58 5.21 2r93H1 CYS 36 HB2 0.17 -0.13 0.24 -0.04 2.97 3.21 2r93H1 CYS 36 HB3 0.03 -0.06 0.29 -0.04 2.97 3.20 2r93H1 LYS 37 H 0.05 0.24 0.33 -0.55 8.42 8.49 2r93H1 LYS 37 HA 0.13 0.13 0.80 -0.75 4.32 4.63 2r93H1 LYS 37 HB2 0.01 -0.03 -0.02 -0.04 1.87 1.79 2r93H1 LYS 37 HB3 0.04 -0.01 0.03 -0.04 1.79 1.81 2r93H1 LYS 37 HG2 0.04 -0.03 -0.16 -0.04 1.46 1.27 2r93H1 LYS 37 HG3 0.03 0.21 -0.18 -0.04 1.46 1.48 2r93H1 LYS 37 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.60 2r93H1 LYS 37 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.57 2r93H1 LYS 37 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 2r93H1 LYS 37 HE3 0.02 0.06 -0.03 -0.04 2.99 2.99 2r93H1 LEU 38 H 0.08 0.43 0.31 -0.55 8.37 8.64 2r93H1 LEU 38 HA -0.06 0.31 0.92 -0.75 4.35 4.77 2r93H1 LEU 38 HB2 -0.15 0.01 -0.19 -0.04 1.64 1.27 2r93H1 LEU 38 HB3 -0.19 -0.05 0.02 -0.04 1.64 1.37 2r93H1 LEU 38 HG -0.21 -0.04 -0.39 -0.04 1.64 0.96 2r93H1 LEU 38 HD13 -0.20 0.09 0.07 -0.04 0.93 0.85 2r93H1 LEU 38 HD23 -0.69 -0.03 -0.16 -0.04 0.89 -0.02 2r93H1 THR 39 H -0.09 0.66 0.35 -0.55 8.28 8.65 2r93H1 THR 39 HA -0.03 0.25 0.99 -0.75 4.39 4.84 2r93H1 THR 39 HB -0.04 -0.13 0.19 -0.04 4.32 4.30 2r93H1 THR 39 HG23 0.01 0.00 -0.12 -0.04 1.22 1.07 2r93H1 LEU 40 H -0.04 0.80 0.30 -0.55 8.37 8.88 2r93H1 LEU 40 HA -0.02 0.13 0.85 -0.75 4.35 4.56 2r93H1 LEU 40 HB2 -0.14 0.02 -0.16 -0.04 1.64 1.32 2r93H1 LEU 40 HB3 -0.13 -0.06 -0.04 -0.04 1.64 1.37 2r93H1 LEU 40 HG -0.17 0.10 -0.34 -0.04 1.64 1.19 2r93H1 LEU 40 HD13 -0.18 -0.00 0.08 -0.04 0.93 0.79 2r93H1 LEU 40 HD23 -0.28 -0.03 -0.12 -0.04 0.89 0.42 2r93H1 ASP 41 H 0.02 0.47 0.19 -0.55 8.40 8.53 2r93H1 ASP 41 HA 0.03 0.00 0.64 -0.75 4.63 4.55 2r93H1 ASP 41 HB2 0.05 0.00 0.10 -0.04 2.71 2.82 2r93H1 ASP 41 HB3 0.05 0.01 -0.02 -0.04 2.70 2.70 2r93H1 ILE 42 H 0.04 0.89 0.42 -0.55 8.25 9.06 2r93H1 ILE 42 HA 0.08 0.08 0.69 -0.75 4.18 4.28 2r93H1 ILE 42 HB 0.03 0.00 -0.16 -0.04 1.89 1.73 2r93H1 ILE 42 HG12 -0.37 -0.06 0.01 -0.04 1.49 1.03 2r93H1 ILE 42 HG13 -0.17 0.38 -0.32 -0.04 1.21 1.06 2r93H1 ILE 42 HG23 0.39 -0.03 -0.35 -0.04 0.93 0.90 2r93H1 ILE 42 HD13 -0.19 -0.01 -0.18 -0.04 0.88 0.46 2r93H1 ASN 43 H 0.34 0.19 0.10 -0.55 8.53 8.61 2r93H1 ASN 43 HA 0.05 0.14 0.62 -0.75 4.76 4.81 2r93H1 ASN 43 HB2 0.04 0.05 0.15 -0.04 2.88 3.08 2r93H1 ASN 43 HB3 -0.08 0.03 0.22 -0.04 2.79 2.93 2r93H1 ASN 43 HD21 -0.04 0.03 0.01 -0.04 7.03 6.99 2r93H1 ASN 43 HD22 -0.04 0.02 0.03 -0.04 7.74 7.72 2r93H1 VAL 44 H 0.04 0.20 0.24 -0.55 8.24 8.17 2r93H1 VAL 44 HA 0.01 0.19 0.20 -0.75 4.13 3.78 2r93H1 VAL 44 HB 0.01 0.02 -0.09 -0.04 2.12 2.02 2r93H1 VAL 44 HG13 -0.02 -0.03 0.09 -0.04 0.97 0.96 2r93H1 VAL 44 HG23 0.03 0.01 0.02 -0.04 0.95 0.97 2r93H1 GLU 45 H -0.00 0.01 -0.78 -0.55 8.60 7.28 2r93H1 GLU 45 HA -0.01 0.25 0.97 -0.75 4.29 4.75 2r93H1 GLU 45 HB2 -0.01 0.03 -0.07 -0.04 2.09 2.00 2r93H1 GLU 45 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.92 2r93H1 GLU 45 HG2 -0.01 0.00 -0.07 -0.04 2.34 2.22 2r93H1 GLU 45 HG3 -0.01 0.03 0.08 -0.04 2.34 2.40 2r93H1 LEU 46 H -0.03 0.08 0.03 -0.55 8.37 7.90 2r93H1 LEU 46 HA -0.02 0.18 0.76 -0.75 4.35 4.52 2r93H1 LEU 46 HB2 -0.19 0.04 0.05 -0.04 1.64 1.50 2r93H1 LEU 46 HB3 -0.08 0.03 0.17 -0.04 1.64 1.72 2r93H1 LEU 46 HG -0.07 -0.10 0.03 -0.04 1.64 1.46 2r93H1 LEU 46 HD13 -0.11 0.00 0.02 -0.04 0.93 0.81 2r93H1 LEU 46 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.71 2r93H1 PHE 47 H 0.03 -0.04 -0.42 -0.55 8.34 7.35 2r93H1 PHE 47 HA -0.01 0.08 0.32 -0.75 4.62 4.25 2r93H1 PHE 47 HB2 -0.09 0.29 0.19 -0.04 3.15 3.49 2r93H1 PHE 47 HB3 -0.10 -0.11 -0.04 -0.04 3.06 2.77 2r93H1 PHE 47 HD2 0.25 -0.04 -0.00 -0.04 7.28 7.45 2r93H1 PHE 47 HE2 0.08 -0.05 -0.11 -0.04 7.38 7.26 2r93H1 PHE 47 HZ 0.07 -0.15 -0.18 -0.04 7.32 7.02 2r93H1 PRO 48 HA -0.14 0.00 0.32 -0.51 4.44 4.12 2r93H1 PRO 48 HB2 -0.15 -0.01 -0.07 -0.04 2.28 2.01 2r93H1 PRO 48 HB3 -0.09 0.00 0.04 -0.04 2.02 1.93 2r93H1 PRO 48 HG2 -0.06 0.02 -0.01 -0.04 2.03 1.94 2r93H1 PRO 48 HG3 -0.06 0.23 -0.07 -0.04 2.03 2.10 2r93H1 PRO 48 HD2 -0.09 0.12 0.01 -0.04 3.68 3.68 2r93H1 PRO 48 HD3 -0.03 0.10 -0.20 -0.04 3.65 3.48 2r93H1 VAL 49 H -0.13 0.19 0.04 -0.55 8.24 7.80 2r93H1 VAL 49 HA -0.20 0.09 0.49 -0.75 4.13 3.75 2r93H1 VAL 49 HB -0.06 -0.07 -0.07 -0.04 2.12 1.89 2r93H1 VAL 49 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.67 2r93H1 VAL 49 HG23 -0.27 0.06 -0.33 -0.04 0.95 0.36 2r93H1 ALA 50 H -0.06 0.19 0.01 -0.55 8.40 7.99 2r93H1 ALA 50 HA -0.02 0.17 0.85 -0.75 4.34 4.58 2r93H1 ALA 50 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.34 2r93H1 ALA 51 H -0.01 0.10 0.08 -0.55 8.40 8.03 2r93H1 ALA 51 HA 0.01 -0.06 0.26 -0.75 4.34 3.79 2r93H1 ALA 51 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 2r93H1 GLN 52 H 0.02 0.17 0.24 -0.55 8.47 8.35 2r93H1 GLN 52 HA 0.03 -0.13 0.42 -0.75 4.36 3.93 2r93H1 GLN 52 HB2 0.01 0.23 0.28 -0.04 2.15 2.64 2r93H1 GLN 52 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 2r93H1 GLN 52 HG2 0.02 0.05 -0.07 -0.04 2.40 2.36 2r93H1 GLN 52 HG3 0.01 -0.05 -0.32 -0.04 2.39 2.00 2r93H1 GLN 52 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 2r93H1 GLN 52 HE22 0.01 0.01 -0.05 -0.04 7.69 7.61 2r93H1 ASP 53 H 0.04 -0.14 0.30 -0.55 8.40 8.05 2r93H1 ASP 53 HA 0.03 0.23 0.81 -0.75 4.63 4.94 2r93H1 ASP 53 HB2 0.04 -0.07 -0.02 -0.04 2.71 2.61 2r93H1 ASP 53 HB3 0.06 -0.01 -0.06 -0.04 2.70 2.65 2r93H1 SER 54 H 0.05 0.18 0.09 -0.55 8.46 8.24 2r93H1 SER 54 HA 0.07 0.38 0.96 -0.75 4.49 5.15 2r93H1 SER 54 HB2 0.04 0.03 0.10 -0.04 3.95 4.08 2r93H1 SER 54 HB3 0.04 -0.00 0.04 -0.04 3.93 3.96 2r93H1 LEU 55 H 0.12 0.32 0.03 -0.55 8.37 8.29 2r93H1 LEU 55 HA 0.12 0.31 0.85 -0.75 4.35 4.88 2r93H1 LEU 55 HB2 0.11 -0.06 -0.03 -0.04 1.64 1.62 2r93H1 LEU 55 HB3 0.11 0.02 -0.05 -0.04 1.64 1.68 2r93H1 LEU 55 HG 0.14 -0.09 -0.27 -0.04 1.64 1.38 2r93H1 LEU 55 HD13 0.10 -0.00 -0.14 -0.04 0.93 0.84 2r93H1 LEU 55 HD23 0.37 0.03 -0.17 -0.04 0.89 1.08 2r93H1 THR 56 H 0.10 0.20 0.34 -0.55 8.28 8.38 2r93H1 THR 56 HA 0.15 0.25 1.19 -0.75 4.39 5.23 2r93H1 THR 56 HB 0.09 -0.09 0.18 -0.04 4.32 4.46 2r93H1 THR 56 HG23 0.06 0.04 0.02 -0.04 1.22 1.30 2r93H1 VAL 57 H 0.26 0.24 0.11 -0.55 8.24 8.30 2r93H1 VAL 57 HA 0.07 0.40 0.95 -0.75 4.13 4.79 2r93H1 VAL 57 HB 0.46 -0.10 -0.09 -0.04 2.12 2.36 2r93H1 VAL 57 HG13 0.04 0.01 -0.13 -0.04 0.97 0.85 2r93H1 VAL 57 HG23 -0.25 -0.00 -0.19 -0.04 0.95 0.47 2r93H1 THR 58 H 0.04 0.35 0.34 -0.55 8.28 8.46 2r93H1 THR 58 HA 0.18 0.28 0.63 -0.75 4.39 4.73 2r93H1 THR 58 HB -0.04 0.03 -0.06 -0.04 4.32 4.20 2r93H1 THR 58 HG23 0.10 0.02 0.10 -0.04 1.22 1.40 2r93H1 ILE 59 H 0.12 -0.00 0.12 -0.55 8.25 7.93 2r93H1 ILE 59 HA 0.03 0.39 0.90 -0.75 4.18 4.74 2r93H1 ILE 59 HB 0.12 -0.19 0.01 -0.04 1.89 1.78 2r93H1 ILE 59 HG12 -0.09 0.16 -0.12 -0.04 1.49 1.40 2r93H1 ILE 59 HG13 0.07 -0.12 -0.56 -0.04 1.21 0.56 2r93H1 ILE 59 HG23 0.04 0.00 -0.08 -0.04 0.93 0.86 2r93H1 ILE 59 HD13 -0.27 0.00 -0.16 -0.04 0.88 0.40 2r93H1 ALA 60 H 0.09 0.02 0.06 -0.55 8.40 8.02 2r93H1 ALA 60 HA 0.07 0.03 0.24 -0.75 4.34 3.92 2r93H1 ALA 60 HB3 0.03 0.07 0.09 -0.04 1.41 1.56 2r93H1 SER 61 H 0.05 0.22 -0.03 -0.55 8.46 8.15 2r93H1 SER 61 HA 0.15 0.10 1.02 -0.75 4.49 5.00 2r93H1 SER 61 HB2 0.15 -0.03 -0.07 -0.04 3.95 3.96 2r93H1 SER 61 HB3 0.15 0.06 -0.37 -0.04 3.93 3.74 2r93H1 SER 62 H -0.32 0.17 -0.06 -0.55 8.46 7.70 2r93H1 SER 62 HA -0.25 0.03 0.32 -0.75 4.49 3.84 2r93H1 SER 62 HB2 -0.06 -0.11 0.23 -0.04 3.95 3.97 2r93H1 SER 62 HB3 -0.03 0.22 0.50 -0.04 3.93 4.59 2r93H1 LEU 63 H -0.60 0.18 0.11 -0.55 8.37 7.51 2r93H1 LEU 63 HA -0.16 0.13 0.29 -0.75 4.35 3.86 2r93H1 LEU 63 HB2 -0.17 0.04 0.00 -0.04 1.64 1.47 2r93H1 LEU 63 HB3 -0.13 -0.01 0.09 -0.04 1.64 1.55 2r93H1 LEU 63 HG -1.04 -0.12 0.13 -0.04 1.64 0.57 2r93H1 LEU 63 HD13 -0.03 0.03 -0.02 -0.04 0.93 0.87 2r93H1 LEU 63 HD23 -0.29 0.03 -0.02 -0.04 0.89 0.57 2r93H1 ASN 64 H -0.12 -0.06 -1.58 -0.55 8.53 6.23 2r93H1 ASN 64 HA -0.05 0.04 0.35 -0.75 4.76 4.35 2r93H1 ASN 64 HB2 -0.04 0.02 0.18 -0.04 2.88 3.00 2r93H1 ASN 64 HB3 -0.03 0.01 0.08 -0.04 2.79 2.81 2r93H1 ASN 64 HD21 -0.02 0.04 0.02 -0.04 7.03 7.03 2r93H1 ASN 64 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 2r93H1 LEU 65 H -0.02 0.19 0.03 -0.55 8.37 8.01 2r93H1 LEU 65 HA -0.01 0.16 0.14 -0.75 4.35 3.89 2r93H1 LEU 65 HB2 -0.01 0.20 0.50 -0.04 1.64 2.29 2r93H1 LEU 65 HB3 -0.01 -0.06 0.13 -0.04 1.64 1.66 2r93H1 LEU 65 HG -0.01 -0.03 -0.51 -0.04 1.64 1.05 2r93H1 LEU 65 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 2r93H1 LEU 65 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 2r93H1 THR 76 HA 0.08 -0.07 0.16 -0.75 4.39 3.80 2r93H1 THR 76 HB 0.17 0.06 0.08 -0.04 4.32 4.59 2r93H1 THR 76 HG23 0.11 -0.01 0.16 -0.04 1.22 1.44 2r93H1 ARG 77 H 0.06 0.06 0.04 -0.55 8.46 8.07 2r93H1 ARG 77 HA 0.06 -0.11 0.39 -0.75 4.34 3.93 2r93H1 ARG 77 HB2 0.06 0.26 0.03 -0.04 1.90 2.22 2r93H1 ARG 77 HB3 0.05 -0.05 0.06 -0.04 1.80 1.83 2r93H1 ARG 77 HG2 0.04 -0.04 0.00 -0.04 1.67 1.63 2r93H1 ARG 77 HG3 0.05 -0.07 -0.22 -0.04 1.67 1.39 2r93H1 ARG 77 HD2 0.04 0.07 -0.12 -0.04 3.22 3.17 2r93H1 ARG 77 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.14 2r93H1 SER 78 H 0.07 0.00 0.10 -0.55 8.46 8.08 2r93H1 SER 78 HA 0.14 -0.02 0.29 -0.75 4.49 4.15 2r93H1 SER 78 HB2 0.11 0.08 0.02 -0.04 3.95 4.12 2r93H1 SER 78 HB3 0.08 -0.04 0.12 -0.04 3.93 4.04 2r93H1 TRP 79 H 0.35 0.05 0.15 -0.55 7.97 7.97 2r93H1 TRP 79 HA 0.06 0.14 0.71 -0.75 4.62 4.77 2r93H1 TRP 79 HB2 0.08 0.02 0.08 -0.04 3.23 3.37 2r93H1 TRP 79 HB3 0.05 -0.09 0.16 -0.04 3.23 3.31 2r93H1 TRP 79 HD1 0.12 -0.03 0.04 -0.04 7.22 7.30 2r93H1 TRP 79 HE1 0.08 -0.04 0.01 -0.04 10.20 10.21 2r93H1 TRP 79 HE3 0.03 -0.09 -0.09 -0.04 7.59 7.40 2r93H1 TRP 79 HZ2 0.04 -0.04 -0.03 -0.04 7.44 7.37 2r93H1 TRP 79 HZ3 0.02 -0.08 -0.10 -0.04 7.13 6.94 2r93H1 TRP 79 HH2 0.02 -0.08 -0.06 -0.04 7.19 7.04 2r93H1 ARG 80 H -0.43 0.13 0.19 -0.55 8.46 7.80 2r93H1 ARG 80 HA -0.33 0.11 0.70 -0.75 4.34 4.06 2r93H1 ARG 80 HB2 -0.31 0.02 0.08 -0.04 1.90 1.65 2r93H1 ARG 80 HB3 -0.26 -0.02 0.01 -0.04 1.80 1.50 2r93H1 ARG 80 HG2 -0.11 -0.02 -0.10 -0.04 1.67 1.40 2r93H1 ARG 80 HG3 -0.11 0.07 -0.03 -0.04 1.67 1.56 2r93H1 ARG 80 HD2 -0.10 0.00 -0.01 -0.04 3.22 3.07 2r93H1 ARG 80 HD3 -0.10 -0.03 -0.03 -0.04 3.22 3.01 2r93H1 PRO 81 HA -0.58 0.08 0.38 -0.51 4.44 3.80 2r93H1 PRO 81 HB2 -0.14 -0.04 0.11 -0.04 2.28 2.17 2r93H1 PRO 81 HB3 -0.09 0.00 0.16 -0.04 2.02 2.05 2r93H1 PRO 81 HG2 -0.08 0.00 0.07 -0.04 2.03 1.98 2r93H1 PRO 81 HG3 -0.10 0.06 0.06 -0.04 2.03 2.00 2r93H1 PRO 81 HD2 -0.20 0.07 0.11 -0.04 3.68 3.62 2r93H1 PRO 81 HD3 -0.22 0.16 0.21 -0.04 3.65 3.76 2r93H1 PRO 82 HA -0.09 0.25 0.67 -0.51 4.44 4.76 2r93H1 PRO 82 HB2 -0.02 -0.04 0.11 -0.04 2.28 2.29 2r93H1 PRO 82 HB3 -0.01 0.10 0.08 -0.04 2.02 2.15 2r93H1 PRO 82 HG2 -0.04 -0.09 0.17 -0.04 2.03 2.02 2r93H1 PRO 82 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 2r93H1 PRO 82 HD2 -0.07 0.09 0.18 -0.04 3.68 3.83 2r93H1 PRO 82 HD3 -0.03 0.14 0.12 -0.04 3.65 3.84 2r93H1 GLN 83 H -0.04 0.16 0.08 -0.55 8.47 8.11 2r93H1 GLN 83 HA -0.04 0.02 0.41 -0.75 4.36 4.00 2r93H1 GLN 83 HB2 -0.08 0.31 -0.04 -0.04 2.15 2.29 2r93H1 GLN 83 HB3 -0.05 -0.03 0.00 -0.04 2.02 1.90 2r93H1 GLN 83 HG2 -0.04 -0.02 0.01 -0.04 2.40 2.31 2r93H1 GLN 83 HG3 -0.08 -0.02 -0.25 -0.04 2.39 2.00 2r93H1 GLN 83 HE21 -0.04 0.01 -0.03 -0.04 6.97 6.88 2r93H1 GLN 83 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.58 2r93H1 ALA 84 H -0.06 0.98 -0.47 -0.55 8.40 8.31 2r93H1 ALA 84 HA -0.03 -0.12 0.41 -0.75 4.34 3.85 2r93H1 ALA 84 HB3 -0.03 0.07 0.08 -0.04 1.41 1.48 2r93H1 GLY 85 H -0.02 0.68 -0.81 -0.55 8.43 7.73 2r93H1 GLY 85 HA2 -0.00 0.07 0.34 -0.51 4.01 3.91 2r93H1 GLY 85 HA3 -0.01 -0.02 0.25 -0.51 4.01 3.73 2r93H1 ASP 86 H -0.01 -0.04 -0.18 -0.55 8.40 7.62 2r93H1 ASP 86 HA -0.00 0.23 0.82 -0.75 4.63 4.93 2r93H1 ASP 86 HB2 -0.01 -0.06 -0.06 -0.04 2.71 2.54 2r93H1 ASP 86 HB3 -0.01 -0.02 -0.07 -0.04 2.70 2.56 2r93H1 ARG 87 H -0.02 -0.20 -0.10 -0.55 8.46 7.59 2r93H1 ARG 87 HA -0.01 0.05 0.41 -0.75 4.34 4.03 2r93H1 ARG 87 HB2 -0.02 -0.05 0.13 -0.04 1.90 1.92 2r93H1 ARG 87 HB3 -0.02 0.02 0.15 -0.04 1.80 1.91 2r93H1 ARG 87 HG2 -0.02 0.01 0.04 -0.04 1.67 1.65 2r93H1 ARG 87 HG3 -0.02 -0.06 -0.00 -0.04 1.67 1.54 2r93H1 ARG 87 HD2 -0.04 0.00 -0.01 -0.04 3.22 3.12 2r93H1 ARG 87 HD3 -0.04 0.04 0.03 -0.04 3.22 3.22 2r93H1 SER 88 H -0.01 0.02 0.14 -0.55 8.46 8.06 2r93H1 SER 88 HA -0.01 0.01 0.41 -0.75 4.49 4.15 2r93H1 SER 88 HB2 -0.02 0.27 0.17 -0.04 3.95 4.34 2r93H1 SER 88 HB3 -0.01 -0.04 0.15 -0.04 3.93 3.98 2r93H1 LEU 89 H 0.00 0.10 0.09 -0.55 8.37 8.02 2r93H1 LEU 89 HA 0.01 0.21 0.86 -0.75 4.35 4.67 2r93H1 LEU 89 HB2 0.02 -0.03 0.17 -0.04 1.64 1.75 2r93H1 LEU 89 HB3 0.03 -0.10 0.16 -0.04 1.64 1.69 2r93H1 LEU 89 HG 0.00 0.37 -0.31 -0.04 1.64 1.66 2r93H1 LEU 89 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.85 2r93H1 LEU 89 HD23 0.01 0.06 -0.03 -0.04 0.89 0.90 2r93H1 ALA 90 H -0.01 0.45 0.04 -0.55 8.40 8.33 2r93H1 ALA 90 HA 0.05 0.02 0.39 -0.75 4.34 4.04 2r93H1 ALA 90 HB3 -0.02 0.01 0.15 -0.04 1.41 1.51 2r93H1 ASP 91 H 0.06 0.97 -0.85 -0.55 8.40 8.04 2r93H1 ASP 91 HA 0.14 0.18 0.78 -0.75 4.63 4.97 2r93H1 ASP 91 HB2 0.08 -0.02 0.12 -0.04 2.71 2.85 2r93H1 ASP 91 HB3 0.06 -0.03 -0.10 -0.04 2.70 2.58 2r93H1 ASP 92 H 0.20 0.15 -0.22 -0.55 8.40 7.98 2r93H1 ASP 92 HA 0.02 0.12 0.45 -0.75 4.63 4.46 2r93H1 ASP 92 HB2 -0.13 -0.02 0.09 -0.04 2.71 2.61 2r93H1 ASP 92 HB3 -0.15 -0.02 0.20 -0.04 2.70 2.70 2r93H1 TYR 93 H 0.24 0.86 -0.44 -0.55 8.29 8.40 2r93H1 TYR 93 HA -0.02 0.08 0.78 -0.75 4.56 4.64 2r93H1 TYR 93 HB2 -0.02 -0.05 -0.06 -0.04 3.06 2.89 2r93H1 TYR 93 HB3 -0.05 0.52 0.15 -0.04 2.98 3.56 2r93H1 TYR 93 HD2 -0.01 -0.14 -0.56 -0.04 7.15 6.40 2r93H1 TYR 93 HE2 0.00 0.02 -0.23 -0.04 6.85 6.60 2r93H1 ASP 94 H 0.04 0.72 0.43 -0.55 8.40 9.04 2r93H1 ASP 94 HA -0.00 0.23 0.96 -0.75 4.63 5.06 2r93H1 ASP 94 HB2 -0.21 -0.03 0.10 -0.04 2.71 2.52 2r93H1 ASP 94 HB3 0.00 0.05 0.22 -0.04 2.70 2.93 2r93H1 TYR 95 H 0.03 0.15 -0.07 -0.55 8.29 7.84 2r93H1 TYR 95 HA -0.14 0.07 0.42 -0.75 4.56 4.16 2r93H1 TYR 95 HB2 -0.78 0.27 -0.16 -0.04 3.06 2.34 2r93H1 TYR 95 HB3 -0.37 -0.13 -0.01 -0.04 2.98 2.43 2r93H1 TYR 95 HD2 0.02 0.07 -0.22 -0.04 7.15 6.98 2r93H1 TYR 95 HE2 0.03 -0.00 -0.11 -0.04 6.85 6.73 2r93H1 VAL 96 H 0.15 0.24 0.08 -0.55 8.24 8.17 2r93H1 VAL 96 HA 0.00 0.27 0.95 -0.75 4.13 4.60 2r93H1 VAL 96 HB 0.09 -0.02 0.13 -0.04 2.12 2.28 2r93H1 VAL 96 HG13 0.02 0.06 0.08 -0.04 0.97 1.09 2r93H1 VAL 96 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 2r93H1 MET 97 H -0.01 0.14 0.07 -0.55 8.47 8.12 2r93H1 MET 97 HA 0.13 0.26 0.95 -0.75 4.52 5.10 2r93H1 MET 97 HB2 -0.38 -0.02 0.04 -0.04 2.15 1.75 2r93H1 MET 97 HB3 0.02 -0.13 0.16 -0.04 2.03 2.04 2r93H1 MET 97 HG2 0.20 0.07 -0.08 -0.04 2.63 2.77 2r93H1 MET 97 HG3 0.10 -0.05 -0.22 -0.04 2.56 2.34 2r93H1 MET 97 HE3 -0.81 0.03 -0.05 -0.04 2.10 1.23 2r93H1 TYR 98 H 0.45 0.21 0.11 -0.55 8.29 8.50 2r93H1 TYR 98 HA 0.09 0.16 0.56 -0.75 4.56 4.62 2r93H1 TYR 98 HB2 -0.27 0.17 -0.06 -0.04 3.06 2.86 2r93H1 TYR 98 HB3 -0.12 -0.04 -0.00 -0.04 2.98 2.78 2r93H1 TYR 98 HD2 -0.23 0.02 0.01 -0.04 7.15 6.91 2r93H1 TYR 98 HE2 -0.12 0.04 -0.01 -0.04 6.85 6.72 2r93H1 GLY 99 H 0.12 0.42 0.09 -0.55 8.43 8.51 2r93H1 GLY 99 HA2 -0.37 -0.01 0.73 -0.51 4.01 3.85 2r93H1 GLY 99 HA3 -0.78 0.04 0.49 -0.51 4.01 3.25 2r93H1 THR 100 H -0.48 0.60 0.44 -0.55 8.28 8.29 2r93H1 THR 100 HA -0.21 0.51 0.79 -0.75 4.39 4.73 2r93H1 THR 100 HB -0.21 -0.11 -0.04 -0.04 4.32 3.91 2r93H1 THR 100 HG23 -0.11 0.06 0.04 -0.04 1.22 1.17 2r93H1 ALA 101 H -0.32 0.40 0.17 -0.55 8.40 8.09 2r93H1 ALA 101 HA -0.47 0.18 1.11 -0.75 4.34 4.40 2r93H1 ALA 101 HB3 -0.74 0.01 0.01 -0.04 1.41 0.65 2r93H1 TYR 102 H 0.30 0.13 0.13 -0.55 8.29 8.30 2r93H1 TYR 102 HA -0.04 0.26 1.00 -0.75 4.56 5.02 2r93H1 TYR 102 HB2 -0.06 -0.01 -0.02 -0.04 3.06 2.93 2r93H1 TYR 102 HB3 -0.07 0.02 -0.01 -0.04 2.98 2.87 2r93H1 TYR 102 HD2 -0.11 -0.00 0.00 -0.04 7.15 7.00 2r93H1 TYR 102 HE2 -0.03 -0.03 -0.34 -0.04 6.85 6.41 2r93H1 LYS 103 H -0.40 0.04 0.21 -0.55 8.42 7.72 2r93H1 LYS 103 HA 0.14 0.33 1.10 -0.75 4.32 5.14 2r93H1 LYS 103 HB2 -0.12 0.03 -0.04 -0.04 1.87 1.70 2r93H1 LYS 103 HB3 -0.34 -0.05 0.08 -0.04 1.79 1.44 2r93H1 LYS 103 HG2 0.03 -0.07 -0.06 -0.04 1.46 1.32 2r93H1 LYS 103 HG3 0.02 0.07 0.07 -0.04 1.46 1.58 2r93H1 LYS 103 HD2 -0.08 0.03 -0.02 -0.04 1.69 1.59 2r93H1 LYS 103 HD3 -0.17 -0.03 -0.01 -0.04 1.68 1.43 2r93H1 LYS 103 HE2 0.00 -0.04 -0.07 -0.04 2.99 2.84 2r93H1 LYS 103 HE3 -0.00 0.05 -0.04 -0.04 2.99 2.96 2r93H1 PHE 104 H 0.26 0.18 0.07 -0.55 8.34 8.30 2r93H1 PHE 104 HA 0.04 0.18 0.92 -0.75 4.62 5.01 2r93H1 PHE 104 HB2 -0.00 -0.03 0.14 -0.04 3.15 3.22 2r93H1 PHE 104 HB3 0.00 0.04 0.15 -0.04 3.06 3.21 2r93H1 PHE 104 HD2 -0.01 -0.12 -0.35 -0.04 7.28 6.76 2r93H1 PHE 104 HE2 -0.02 0.11 -0.20 -0.04 7.38 7.23 2r93H1 PHE 104 HZ 0.02 0.26 -0.07 -0.04 7.32 7.48 2r93H1 GLU 105 H 0.18 0.09 -0.04 -0.55 8.60 8.28 2r93H1 GLU 105 HA 0.07 0.02 0.35 -0.75 4.29 3.98 2r93H1 GLU 105 HB2 0.13 -0.03 0.11 -0.04 2.09 2.26 2r93H1 GLU 105 HB3 0.23 0.10 0.08 -0.04 1.99 2.36 2r93H1 GLU 105 HG2 0.06 -0.11 0.00 -0.04 2.34 2.25 2r93H1 GLU 105 HG3 0.05 0.02 0.07 -0.04 2.34 2.43 2r93H1 GLU 106 H 0.05 0.11 0.06 -0.55 8.60 8.27 2r93H1 GLU 106 HA 0.03 0.16 0.79 -0.75 4.29 4.52 2r93H1 GLU 106 HB2 0.04 -0.01 -0.05 -0.04 2.09 2.02 2r93H1 GLU 106 HB3 0.03 -0.05 0.15 -0.04 1.99 2.08 2r93H1 GLU 106 HG2 0.02 -0.01 -0.20 -0.04 2.34 2.11 2r93H1 GLU 106 HG3 0.04 0.10 -0.05 -0.04 2.34 2.40 2r93H1 VAL 107 H 0.01 0.23 0.11 -0.55 8.24 8.04 2r93H1 VAL 107 HA 0.02 -0.05 0.44 -0.75 4.13 3.79 2r93H1 VAL 107 HB 0.00 0.07 0.26 -0.04 2.12 2.41 2r93H1 VAL 107 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 2r93H1 VAL 107 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95 2r93H1 SER 108 H 0.01 0.21 0.36 -0.55 8.46 8.50 2r93H1 SER 108 HA 0.01 0.05 0.36 -0.75 4.49 4.16 2r93H1 SER 108 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 2r93H1 SER 108 HB3 0.01 0.00 0.12 -0.04 3.93 4.02 2r93H1 LYS 109 H 0.01 0.07 0.14 -0.55 8.42 8.09 2r93H1 LYS 109 HA 0.01 0.01 0.33 -0.75 4.32 3.92 2r93H1 LYS 109 HB2 0.01 0.36 0.12 -0.04 1.87 2.32 2r93H1 LYS 109 HB3 0.02 -0.09 0.20 -0.04 1.79 1.87 2r93H1 LYS 109 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 2r93H1 LYS 109 HG3 0.01 -0.05 -0.16 -0.04 1.46 1.22 2r93H1 LYS 109 HD2 0.01 0.06 -0.04 -0.04 1.69 1.68 2r93H1 LYS 109 HD3 0.01 -0.01 0.00 -0.04 1.68 1.65 2r93H1 LYS 109 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 2r93H1 LYS 109 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2r93H1 ASP 110 H 0.02 0.17 0.05 -0.55 8.40 8.09 2r93H1 ASP 110 HA 0.02 0.15 0.68 -0.75 4.63 4.73 2r93H1 ASP 110 HB2 0.02 0.00 0.19 -0.04 2.71 2.89 2r93H1 ASP 110 HB3 0.02 0.02 -0.01 -0.04 2.70 2.70 2r93H1 LEU 111 H 0.01 0.37 -0.41 -0.55 8.37 7.79 2r93H1 LEU 111 HA -0.00 0.38 1.01 -0.75 4.35 4.99 2r93H1 LEU 111 HB2 0.00 0.62 0.29 -0.04 1.64 2.51 2r93H1 LEU 111 HB3 -0.01 -0.14 0.13 -0.04 1.64 1.59 2r93H1 LEU 111 HG 0.01 -0.20 -0.21 -0.04 1.64 1.20 2r93H1 LEU 111 HD13 0.01 0.02 0.04 -0.04 0.93 0.95 2r93H1 LEU 111 HD23 0.02 0.04 0.05 -0.04 0.89 0.96 2r93H1 ILE 112 H -0.02 0.20 -0.04 -0.55 8.25 7.85 2r93H1 ILE 112 HA -0.00 0.15 0.71 -0.75 4.18 4.29 2r93H1 ILE 112 HB -0.02 -0.12 0.01 -0.04 1.89 1.73 2r93H1 ILE 112 HG12 0.04 0.12 -0.05 -0.04 1.49 1.56 2r93H1 ILE 112 HG13 0.02 -0.07 -0.18 -0.04 1.21 0.94 2r93H1 ILE 112 HG23 0.03 0.04 -0.25 -0.04 0.93 0.71 2r93H1 ILE 112 HD13 0.05 0.00 -0.07 -0.04 0.88 0.82 2r93H1 ALA 113 H -0.04 0.35 0.08 -0.55 8.40 8.24 2r93H1 ALA 113 HA -0.18 0.09 0.86 -0.75 4.34 4.37 2r93H1 ALA 113 HB3 -0.16 -0.00 0.09 -0.04 1.41 1.30 2r93H1 VAL 114 H -0.29 0.11 0.10 -0.55 8.24 7.62 2r93H1 VAL 114 HA -0.37 0.23 1.15 -0.75 4.13 4.38 2r93H1 VAL 114 HB -0.71 0.13 0.00 -0.04 2.12 1.50 2r93H1 VAL 114 HG13 -0.81 -0.00 -0.13 -0.04 0.97 -0.02 2r93H1 VAL 114 HG23 -0.17 -0.02 -0.07 -0.04 0.95 0.65 2r93H1 TYR 115 H -0.10 0.54 0.39 -0.55 8.29 8.56 2r93H1 TYR 115 HA -0.11 0.34 1.09 -0.75 4.56 5.13 2r93H1 TYR 115 HB2 -0.85 -0.21 0.27 -0.04 3.06 2.23 2r93H1 TYR 115 HB3 -0.74 0.01 0.13 -0.04 2.98 2.33 2r93H1 TYR 115 HD2 -0.21 0.09 0.04 -0.04 7.15 7.03 2r93H1 TYR 115 HE2 -0.08 -0.03 -0.03 -0.04 6.85 6.67 2r93H1 TYR 116 H 0.26 0.70 0.46 -0.55 8.29 9.16 2r93H1 TYR 116 HA 0.11 0.26 1.09 -0.75 4.56 5.26 2r93H1 TYR 116 HB2 0.12 -0.03 -0.05 -0.04 3.06 3.06 2r93H1 TYR 116 HB3 0.03 -0.01 -0.18 -0.04 2.98 2.78 2r93H1 TYR 116 HD2 -0.23 -0.07 -0.51 -0.04 7.15 6.31 2r93H1 TYR 116 HE2 -0.09 0.02 -0.20 -0.04 6.85 6.55 2r93H1 SER 117 H -0.21 0.95 0.40 -0.55 8.46 9.05 2r93H1 SER 117 HA 0.12 0.25 0.82 -0.75 4.49 4.93 2r93H1 SER 117 HB2 -0.42 -0.01 -0.17 -0.04 3.95 3.31 2r93H1 SER 117 HB3 -0.37 0.05 0.07 -0.04 3.93 3.64 2r93H1 PHE 118 H 0.31 0.60 0.16 -0.55 8.34 8.86 2r93H1 PHE 118 HA -0.06 0.19 1.05 -0.75 4.62 5.05 2r93H1 PHE 118 HB2 0.01 -0.01 0.26 -0.04 3.15 3.36 2r93H1 PHE 118 HB3 -0.00 0.09 0.02 -0.04 3.06 3.12 2r93H1 PHE 118 HD2 0.06 0.16 -0.20 -0.04 7.28 7.27 2r93H1 PHE 118 HE2 0.10 0.06 -0.22 -0.04 7.38 7.29 2r93H1 PHE 118 HZ -0.01 0.04 -0.19 -0.04 7.32 7.11 2r93H1 GLY 119 H -0.11 0.26 0.09 -0.55 8.43 8.12 2r93H1 GLY 119 HA2 -0.09 0.05 0.31 -0.51 4.01 3.77 2r93H1 GLY 119 HA3 -0.05 0.09 0.33 -0.51 4.01 3.88 2r93H1 GLY 120 H 0.00 -0.18 -0.92 -0.55 8.43 6.79 2r93H1 GLY 120 HA2 -0.03 -0.03 0.19 -0.51 4.01 3.63 2r93H1 GLY 120 HA3 -0.02 0.23 0.83 -0.51 4.01 4.53 2r93H1 LEU 121 H 0.11 0.33 0.05 -0.55 8.37 8.31 2r93H1 LEU 121 HA 0.07 0.12 0.91 -0.75 4.35 4.69 2r93H1 LEU 121 HB2 0.17 -0.04 0.27 -0.04 1.64 2.00 2r93H1 LEU 121 HB3 0.05 0.11 0.05 -0.04 1.64 1.80 2r93H1 LEU 121 HG 0.04 0.08 -0.14 -0.04 1.64 1.59 2r93H1 LEU 121 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.86 2r93H1 LEU 121 HD23 -0.01 0.03 -0.19 -0.04 0.89 0.68 2r93H1 LEU 122 H 0.12 0.14 0.10 -0.55 8.37 8.19 2r93H1 LEU 122 HA 0.25 0.29 0.72 -0.75 4.35 4.85 2r93H1 LEU 122 HB2 0.14 -0.04 0.05 -0.04 1.64 1.75 2r93H1 LEU 122 HB3 0.25 -0.03 0.17 -0.04 1.64 1.98 2r93H1 LEU 122 HG 0.10 0.04 0.00 -0.04 1.64 1.74 2r93H1 LEU 122 HD13 0.14 0.00 -0.01 -0.04 0.93 1.02 2r93H1 LEU 122 HD23 0.12 -0.02 -0.09 -0.04 0.89 0.86 2r93H1 MET 123 H 0.25 0.16 0.33 -0.55 8.47 8.67 2r93H1 MET 123 HA 0.06 0.14 0.59 -0.75 4.52 4.55 2r93H1 MET 123 HB2 0.12 0.12 0.18 -0.04 2.15 2.54 2r93H1 MET 123 HB3 0.36 -0.07 -0.07 -0.04 2.03 2.21 2r93H1 MET 123 HG2 -0.03 -0.02 -0.44 -0.04 2.63 2.10 2r93H1 MET 123 HG3 -0.07 0.09 0.09 -0.04 2.56 2.63 2r93H1 MET 123 HE3 -0.21 -0.00 -0.08 -0.04 2.10 1.77 2r93H1 ARG 124 H -0.07 0.74 0.45 -0.55 8.46 9.03 2r93H1 ARG 124 HA -0.35 0.27 1.08 -0.75 4.34 4.59 2r93H1 ARG 124 HB2 -0.20 -0.05 -0.07 -0.04 1.90 1.53 2r93H1 ARG 124 HB3 -0.14 -0.07 0.09 -0.04 1.80 1.64 2r93H1 ARG 124 HG2 -0.32 0.12 -0.22 -0.04 1.67 1.21 2r93H1 ARG 124 HG3 -0.88 0.00 -0.05 -0.04 1.67 0.70 2r93H1 ARG 124 HD2 -0.10 -0.04 -0.08 -0.04 3.22 2.96 2r93H1 ARG 124 HD3 -0.11 -0.03 -0.14 -0.04 3.22 2.90 2r93H1 LEU 125 H -0.32 0.40 0.27 -0.55 8.37 8.17 2r93H1 LEU 125 HA -0.14 0.31 1.01 -0.75 4.35 4.77 2r93H1 LEU 125 HB2 -0.26 0.02 -0.07 -0.04 1.64 1.29 2r93H1 LEU 125 HB3 -0.28 -0.10 0.06 -0.04 1.64 1.29 2r93H1 LEU 125 HG -0.23 -0.06 0.07 -0.04 1.64 1.39 2r93H1 LEU 125 HD13 -0.08 0.06 0.05 -0.04 0.93 0.92 2r93H1 LEU 125 HD23 -0.72 -0.02 -0.08 -0.04 0.89 0.04 2r93H1 GLU 126 H -0.07 0.32 0.27 -0.55 8.60 8.58 2r93H1 GLU 126 HA -0.12 0.15 0.69 -0.75 4.29 4.26 2r93H1 GLU 126 HB2 -0.07 -0.02 -0.34 -0.04 2.09 1.62 2r93H1 GLU 126 HB3 -0.02 0.04 0.09 -0.04 1.99 2.05 2r93H1 GLU 126 HG2 -0.03 0.04 -0.03 -0.04 2.34 2.28 2r93H1 GLU 126 HG3 -0.07 0.01 -0.01 -0.04 2.34 2.22 2r93H1 GLY 127 H -0.07 0.35 -0.01 -0.55 8.43 8.15 2r93H1 GLY 127 HA2 0.01 0.01 0.20 -0.51 4.01 3.73 2r93H1 GLY 127 HA3 -0.09 -0.03 0.58 -0.51 4.01 3.95 2r93H1 ASN 128 H -0.41 -0.01 0.13 -0.55 8.53 7.69 2r93H1 ASN 128 HA -0.10 0.00 0.28 -0.75 4.76 4.19 2r93H1 ASN 128 HB2 0.00 0.47 0.86 -0.04 2.88 4.17 2r93H1 ASN 128 HB3 0.06 -0.09 0.09 -0.04 2.79 2.81 2r93H1 ASN 128 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.93 2r93H1 ASN 128 HD22 0.00 -0.24 -0.09 -0.04 7.74 7.37 2r93H1 TYR 129 H -0.54 -0.05 0.20 -0.55 8.29 7.35 2r93H1 TYR 129 HA 0.05 0.27 0.82 -0.75 4.56 4.94 2r93H1 TYR 129 HB2 0.05 0.03 0.14 -0.04 3.06 3.24 2r93H1 TYR 129 HB3 0.04 0.14 -0.02 -0.04 2.98 3.10 2r93H1 TYR 129 HD2 0.08 0.06 -0.18 -0.04 7.15 7.08 2r93H1 TYR 129 HE2 0.19 0.01 0.03 -0.04 6.85 7.04 2r93H1 ARG 130 H -0.15 0.00 0.09 -0.55 8.46 7.85 2r93H1 ARG 130 HA 0.15 0.22 0.71 -0.75 4.34 4.66 2r93H1 ARG 130 HB2 0.03 -0.03 0.33 -0.04 1.90 2.20 2r93H1 ARG 130 HB3 0.12 0.14 0.22 -0.04 1.80 2.24 2r93H1 ARG 130 HG2 -0.05 0.11 0.07 -0.04 1.67 1.76 2r93H1 ARG 130 HG3 0.02 -0.02 0.07 -0.04 1.67 1.71 2r93H1 ARG 130 HD2 -0.19 0.00 0.14 -0.04 3.22 3.12 2r93H1 ARG 130 HD3 -0.14 0.13 0.02 -0.04 3.22 3.19 2r93H1 ASN 131 H 0.09 0.50 -0.67 -0.55 8.53 7.91 2r93H1 ASN 131 HA 0.06 0.11 0.35 -0.75 4.76 4.52 2r93H1 ASN 131 HB2 0.06 0.02 0.01 -0.04 2.88 2.94 2r93H1 ASN 131 HB3 0.05 0.04 -0.02 -0.04 2.79 2.82 2r93H1 ASN 131 HD21 0.09 0.14 0.00 -0.04 7.03 7.22 2r93H1 ASN 131 HD22 0.09 0.08 0.04 -0.04 7.74 7.92 2r93H1 LEU 132 H 0.08 0.08 -0.19 -0.55 8.37 7.79 2r93H1 LEU 132 HA 0.05 0.24 0.67 -0.75 4.35 4.55 2r93H1 LEU 132 HB2 0.06 -0.02 0.05 -0.04 1.64 1.68 2r93H1 LEU 132 HB3 0.05 0.04 0.16 -0.04 1.64 1.84 2r93H1 LEU 132 HG 0.04 -0.07 -0.24 -0.04 1.64 1.33 2r93H1 LEU 132 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 2r93H1 LEU 132 HD23 0.03 0.04 -0.02 -0.04 0.89 0.90 2r93H1 ASN 133 H 0.08 0.17 -0.50 -0.55 8.53 7.74 2r93H1 ASN 133 HA 0.09 0.25 0.95 -0.75 4.76 5.29 2r93H1 ASN 133 HB2 0.12 -0.21 0.23 -0.04 2.88 2.98 2r93H1 ASN 133 HB3 0.14 0.20 0.12 -0.04 2.79 3.20 2r93H1 ASN 133 HD21 0.09 -0.01 -0.06 -0.04 7.03 7.01 2r93H1 ASN 133 HD22 0.09 0.08 0.08 -0.04 7.74 7.94 2r93H1 ASN 134 H 0.09 0.20 0.14 -0.55 8.53 8.41 2r93H1 ASN 134 HA 0.12 0.03 0.48 -0.75 4.76 4.64 2r93H1 ASN 134 HB2 0.07 0.00 0.23 -0.04 2.88 3.13 2r93H1 ASN 134 HB3 0.21 0.06 0.12 -0.04 2.79 3.13 2r93H1 ASN 134 HD21 -0.02 -0.04 -0.08 -0.04 7.03 6.84 2r93H1 ASN 134 HD22 0.17 0.23 -0.08 -0.04 7.74 8.01 2r93H1 LEU 135 H 0.14 0.19 0.27 -0.55 8.37 8.42 2r93H1 LEU 135 HA 0.08 0.07 0.38 -0.75 4.35 4.12 2r93H1 LEU 135 HB2 0.12 0.05 0.10 -0.04 1.64 1.86 2r93H1 LEU 135 HB3 0.08 -0.15 0.10 -0.04 1.64 1.62 2r93H1 LEU 135 HG 0.08 0.14 0.02 -0.04 1.64 1.83 2r93H1 LEU 135 HD13 0.06 -0.00 0.02 -0.04 0.93 0.96 2r93H1 LEU 135 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.86 2r93H1 LYS 136 H 0.00 0.10 0.12 -0.55 8.42 8.09 2r93H1 LYS 136 HA 0.22 0.20 0.61 -0.75 4.32 4.61 2r93H1 LYS 136 HB2 -0.17 -0.04 0.05 -0.04 1.87 1.67 2r93H1 LYS 136 HB3 -0.45 0.03 0.13 -0.04 1.79 1.45 2r93H1 LYS 136 HG2 -0.98 0.06 -0.07 -0.04 1.46 0.44 2r93H1 LYS 136 HG3 -0.21 -0.04 0.01 -0.04 1.46 1.19 2r93H1 LYS 136 HD2 -0.20 -0.03 0.01 -0.04 1.69 1.43 2r93H1 LYS 136 HD3 -0.41 -0.01 0.01 -0.04 1.68 1.22 2r93H1 LYS 136 HE2 -0.30 0.02 -0.02 -0.04 2.99 2.65 2r93H1 LYS 136 HE3 -0.14 0.02 -0.01 -0.04 2.99 2.81 2r93H1 GLN 137 H 0.09 -0.03 -0.39 -0.55 8.47 7.59 2r93H1 GLN 137 HA 0.02 0.11 0.53 -0.75 4.36 4.27 2r93H1 GLN 137 HB2 0.09 0.12 -0.03 -0.04 2.15 2.29 2r93H1 GLN 137 HB3 0.06 -0.14 0.11 -0.04 2.02 2.02 2r93H1 GLN 137 HG2 0.02 0.02 -0.01 -0.04 2.40 2.40 2r93H1 GLN 137 HG3 0.05 -0.09 0.03 -0.04 2.39 2.33 2r93H1 GLN 137 HE21 0.05 0.04 0.03 -0.04 6.97 7.04 2r93H1 GLN 137 HE22 0.04 -0.03 0.05 -0.04 7.69 7.71 2r93H1 GLU 138 H 0.03 0.05 0.18 -0.55 8.60 8.31 2r93H1 GLU 138 HA -0.04 0.02 0.54 -0.75 4.29 4.05 2r93H1 GLU 138 HB2 -0.03 0.01 0.14 -0.04 2.09 2.17 2r93H1 GLU 138 HB3 0.02 -0.09 0.20 -0.04 1.99 2.08 2r93H1 GLU 138 HG2 0.01 0.01 -0.23 -0.04 2.34 2.09 2r93H1 GLU 138 HG3 -0.11 0.04 -0.07 -0.04 2.34 2.15 2r93H1 ASN 139 H 0.11 -0.05 0.01 -0.55 8.53 8.05 2r93H1 ASN 139 HA 0.37 0.03 0.34 -0.75 4.76 4.75 2r93H1 ASN 139 HB2 0.13 -0.05 0.01 -0.04 2.88 2.94 2r93H1 ASN 139 HB3 0.16 -0.01 -0.03 -0.04 2.79 2.87 2r93H1 ASN 139 HD21 0.10 0.05 0.04 -0.04 7.03 7.18 2r93H1 ASN 139 HD22 0.09 -0.04 0.04 -0.04 7.74 7.80 2r93H1 ALA 140 H 0.06 0.05 0.00 -0.55 8.40 7.97 2r93H1 ALA 140 HA 0.21 0.00 0.17 -0.75 4.34 3.97 2r93H1 ALA 140 HB3 0.38 0.09 -0.03 -0.04 1.41 1.80 2r93H1 TYR 141 H 0.39 0.30 0.19 -0.55 8.29 8.61 2r93H1 TYR 141 HA 0.10 0.10 0.77 -0.75 4.56 4.78 2r93H1 TYR 141 HB2 -0.07 0.08 0.16 -0.04 3.06 3.18 2r93H1 TYR 141 HB3 -0.06 0.15 0.10 -0.04 2.98 3.13 2r93H1 TYR 141 HD2 -0.14 0.05 0.11 -0.04 7.15 7.13 2r93H1 TYR 141 HE2 -0.18 0.03 -0.02 -0.04 6.85 6.64 2r93H1 LEU 142 H 0.18 0.11 0.03 -0.55 8.37 8.14 2r93H1 LEU 142 HA -0.02 0.28 0.76 -0.75 4.35 4.62 2r93H1 LEU 142 HB2 -0.00 -0.00 -0.04 -0.04 1.64 1.55 2r93H1 LEU 142 HB3 -0.25 -0.18 -0.01 -0.04 1.64 1.16 2r93H1 LEU 142 HG -0.23 -0.01 0.03 -0.04 1.64 1.39 2r93H1 LEU 142 HD13 -0.12 0.07 0.03 -0.04 0.93 0.88 2r93H1 LEU 142 HD23 -0.49 -0.02 -0.09 -0.04 0.89 0.26 2r93H1 LEU 143 H -0.16 0.25 0.26 -0.55 8.37 8.18 2r93H1 LEU 143 HA -0.29 0.27 0.87 -0.75 4.35 4.45 2r93H1 LEU 143 HB2 -0.61 -0.10 -0.05 -0.04 1.64 0.83 2r93H1 LEU 143 HB3 -1.80 -0.01 -0.02 -0.04 1.64 -0.23 2r93H1 LEU 143 HG -0.30 0.22 -0.28 -0.04 1.64 1.25 2r93H1 LEU 143 HD13 -0.12 -0.09 -0.41 -0.04 0.93 0.27 2r93H1 LEU 143 HD23 -0.56 -0.03 -0.07 -0.04 0.89 0.19 2r93H1 ILE 144 H -0.10 0.43 0.32 -0.55 8.25 8.36 2r93H1 ILE 144 HA 0.08 0.52 0.99 -0.75 4.18 5.01 2r93H1 ILE 144 HB -0.25 -0.00 -0.03 -0.04 1.89 1.56 2r93H1 ILE 144 HG12 -0.15 0.06 -0.17 -0.04 1.49 1.18 2r93H1 ILE 144 HG13 -0.28 -0.12 -0.65 -0.04 1.21 0.12 2r93H1 ILE 144 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.73 2r93H1 ILE 144 HD13 -0.48 -0.01 -0.17 -0.04 0.88 0.18 2r93H1 ARG 145 H 0.10 0.16 0.32 -0.55 8.46 8.49 2r93H1 ARG 145 HA 0.01 0.05 0.75 -0.75 4.34 4.40 2r93H1 ARG 145 HB2 -0.05 0.04 0.12 -0.04 1.90 1.97 2r93H1 ARG 145 HB3 -0.05 0.06 0.01 -0.04 1.80 1.78 2r93H1 ARG 145 HG2 0.01 -0.01 0.06 -0.04 1.67 1.68 2r93H1 ARG 145 HG3 -0.03 -0.01 -0.04 -0.04 1.67 1.55 2r93H1 ARG 145 HD2 -0.20 0.01 0.01 -0.04 3.22 2.99 2r93H1 ARG 145 HD3 -0.66 0.18 0.01 -0.04 3.22 2.71 2r93H1 ARG 146 H 0.07 0.20 0.07 -0.55 8.46 8.25 2r93H1 ARG 146 HA 0.09 0.07 0.20 -0.75 4.34 3.94 2r93H1 ARG 146 HB2 0.08 0.41 0.51 -0.04 1.90 2.85 2r93H1 ARG 146 HB3 0.07 -0.02 0.15 -0.04 1.80 1.96 2r93H1 ARG 146 HG2 0.03 -0.01 -0.00 -0.04 1.67 1.64 2r93H1 ARG 146 HG3 0.02 -0.11 -0.28 -0.04 1.67 1.26 2r93H1 ARG 146 HD2 0.03 0.09 -0.01 -0.04 3.22 3.28 2r93H1 ARG 146 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22