============================================================================= 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 -23.013 -53.795 64.271 -99.200 -91.000 PHE 9 1.000 -26.667 -49.148 67.554 -99.200 -91.000 TYR 19 0.840 -20.793 -28.333 61.493 -99.200 -91.000 PHE 46 1.000 -32.992 -40.950 58.613 -99.200 -91.000 TRP 66 1.040 -22.320 -43.687 42.183 -99.200 -91.000 TRP6 66 1.020 -23.872 -41.939 42.013 -99.200 -91.000 TYR 80 0.840 -30.643 -51.672 55.703 -99.200 -91.000 TYR 82 0.840 -28.149 -40.398 56.623 -99.200 -91.000 TYR 85 0.840 -17.710 -46.551 49.874 -99.200 -91.000 TYR 89 0.840 -11.120 -42.392 60.868 -99.200 -91.000 PHE 91 1.000 -9.657 -51.011 61.962 -99.200 -91.000 TYR 102 0.840 -12.524 -44.123 66.517 -99.200 -91.000 TYR 103 0.840 -16.875 -48.213 59.636 -99.200 -91.000 PHE 105 1.000 -20.157 -43.660 56.554 -99.200 -91.000 TYR 116 0.840 -21.040 -58.102 69.154 -99.200 -91.000 TYR 128 0.840 -21.521 -49.233 49.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r9tH1 SER 2 HA 0.01 -0.09 0.19 -0.75 4.49 3.85 1r9tH1 SER 2 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1r9tH1 SER 2 HB3 0.01 -0.00 0.03 -0.04 3.93 3.93 1r9tH1 ASN 3 H 0.02 0.09 0.05 -0.55 8.53 8.14 1r9tH1 ASN 3 HA 0.02 -0.05 0.25 -0.75 4.76 4.23 1r9tH1 ASN 3 HB2 0.03 0.35 0.50 -0.04 2.88 3.72 1r9tH1 ASN 3 HB3 0.04 0.01 0.13 -0.04 2.79 2.93 1r9tH1 ASN 3 HD21 0.03 -0.03 0.04 -0.04 7.03 7.04 1r9tH1 ASN 3 HD22 0.04 0.06 0.08 -0.04 7.74 7.87 1r9tH1 THR 4 H 0.06 0.39 0.24 -0.55 8.28 8.41 1r9tH1 THR 4 HA 0.09 0.02 0.86 -0.75 4.39 4.60 1r9tH1 THR 4 HB 0.07 0.06 -0.10 -0.04 4.32 4.31 1r9tH1 THR 4 HG23 0.11 0.00 -0.10 -0.04 1.22 1.20 1r9tH1 LEU 5 H 0.15 -0.16 0.33 -0.55 8.37 8.14 1r9tH1 LEU 5 HA 0.14 0.29 1.04 -0.75 4.35 5.07 1r9tH1 LEU 5 HB2 0.16 -0.29 0.10 -0.04 1.64 1.56 1r9tH1 LEU 5 HB3 0.18 0.22 0.13 -0.04 1.64 2.12 1r9tH1 LEU 5 HG 0.11 -0.07 -0.68 -0.04 1.64 0.97 1r9tH1 LEU 5 HD13 0.12 -0.04 -0.24 -0.04 0.93 0.73 1r9tH1 LEU 5 HD23 0.11 0.13 -0.14 -0.04 0.89 0.95 1r9tH1 PHE 6 H 0.21 -0.07 0.27 -0.55 8.34 8.20 1r9tH1 PHE 6 HA 0.11 0.08 0.49 -0.75 4.62 4.54 1r9tH1 PHE 6 HB2 0.11 0.40 0.26 -0.04 3.15 3.87 1r9tH1 PHE 6 HB3 0.11 -0.10 -0.29 -0.04 3.06 2.74 1r9tH1 PHE 6 HD2 0.12 -0.08 -0.23 -0.04 7.28 7.05 1r9tH1 PHE 6 HE2 0.19 -0.05 -0.16 -0.04 7.38 7.33 1r9tH1 PHE 6 HZ 0.23 -0.01 -0.10 -0.04 7.32 7.41 1r9tH1 ASP 7 H -1.20 0.30 0.26 -0.55 8.40 7.22 1r9tH1 ASP 7 HA -0.12 0.51 1.53 -0.75 4.63 5.80 1r9tH1 ASP 7 HB2 -0.05 -0.11 -0.49 -0.04 2.71 2.02 1r9tH1 ASP 7 HB3 -0.18 -0.01 0.00 -0.04 2.70 2.47 1r9tH1 ASP 8 H -0.06 0.39 0.39 -0.55 8.40 8.58 1r9tH1 ASP 8 HA -0.17 -0.04 0.04 -0.75 4.63 3.71 1r9tH1 ASP 8 HB2 -0.51 0.52 0.85 -0.04 2.71 3.52 1r9tH1 ASP 8 HB3 -0.44 -0.00 0.05 -0.04 2.70 2.26 1r9tH1 ILE 9 H -0.15 0.15 0.16 -0.55 8.25 7.85 1r9tH1 ILE 9 HA 0.07 0.20 0.95 -0.75 4.18 4.65 1r9tH1 ILE 9 HB -0.05 -0.04 0.12 -0.04 1.89 1.89 1r9tH1 ILE 9 HG12 0.03 0.04 -0.02 -0.04 1.49 1.51 1r9tH1 ILE 9 HG13 0.01 -0.06 -0.09 -0.04 1.21 1.02 1r9tH1 ILE 9 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1r9tH1 ILE 9 HD13 0.01 0.01 -0.02 -0.04 0.88 0.83 1r9tH1 PHE 10 H 0.36 1.35 0.46 -0.55 8.34 9.96 1r9tH1 PHE 10 HA 0.02 0.15 1.08 -0.75 4.62 5.12 1r9tH1 PHE 10 HB2 0.02 -0.05 -0.19 -0.04 3.15 2.88 1r9tH1 PHE 10 HB3 0.02 -0.04 -0.34 -0.04 3.06 2.66 1r9tH1 PHE 10 HD2 0.04 -0.06 -0.32 -0.04 7.28 6.90 1r9tH1 PHE 10 HE2 0.14 -0.01 -0.18 -0.04 7.38 7.29 1r9tH1 PHE 10 HZ 0.31 -0.01 -0.17 -0.04 7.32 7.41 1r9tH1 GLN 11 H 0.23 2.56 0.63 -0.55 8.47 11.35 1r9tH1 GLN 11 HA 0.10 0.26 0.98 -0.75 4.36 4.95 1r9tH1 GLN 11 HB2 0.06 -0.01 0.14 -0.04 2.15 2.30 1r9tH1 GLN 11 HB3 0.07 -0.04 0.13 -0.04 2.02 2.14 1r9tH1 GLN 11 HG2 0.04 -0.17 -0.38 -0.04 2.40 1.86 1r9tH1 GLN 11 HG3 0.04 0.17 0.04 -0.04 2.39 2.60 1r9tH1 GLN 11 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 1r9tH1 GLN 11 HE22 0.03 -0.04 -0.07 -0.04 7.69 7.57 1r9tH1 VAL 12 H 0.05 0.40 0.13 -0.55 8.24 8.27 1r9tH1 VAL 12 HA 0.02 -0.06 0.81 -0.75 4.13 4.14 1r9tH1 VAL 12 HB -0.01 0.08 0.06 -0.04 2.12 2.21 1r9tH1 VAL 12 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.71 1r9tH1 VAL 12 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.78 1r9tH1 SER 13 H 0.02 0.19 0.43 -0.55 8.46 8.54 1r9tH1 SER 13 HA 0.01 0.04 0.53 -0.75 4.49 4.31 1r9tH1 SER 13 HB2 0.01 0.03 -0.24 -0.04 3.95 3.71 1r9tH1 SER 13 HB3 0.02 -0.00 0.05 -0.04 3.93 3.96 1r9tH1 GLU 14 H -0.00 0.47 0.27 -0.55 8.60 8.79 1r9tH1 GLU 14 HA -0.01 0.08 0.51 -0.75 4.29 4.11 1r9tH1 GLU 14 HB2 -0.00 -0.03 0.11 -0.04 2.09 2.12 1r9tH1 GLU 14 HB3 -0.01 0.01 -0.06 -0.04 1.99 1.89 1r9tH1 GLU 14 HG2 -0.00 0.03 0.06 -0.04 2.34 2.39 1r9tH1 GLU 14 HG3 -0.00 -0.00 0.00 -0.04 2.34 2.30 1r9tH1 VAL 15 H -0.02 0.19 0.06 -0.55 8.24 7.92 1r9tH1 VAL 15 HA -0.05 0.07 0.42 -0.75 4.13 3.82 1r9tH1 VAL 15 HB -0.03 -0.06 -0.15 -0.04 2.12 1.83 1r9tH1 VAL 15 HG13 -0.02 0.00 0.06 -0.04 0.97 0.96 1r9tH1 VAL 15 HG23 -0.07 0.02 -0.23 -0.04 0.95 0.63 1r9tH1 ASP 16 H -0.02 1.43 0.35 -0.55 8.40 9.61 1r9tH1 ASP 16 HA -0.01 0.40 1.46 -0.75 4.63 5.73 1r9tH1 ASP 16 HB2 -0.01 -0.07 -0.29 -0.04 2.71 2.30 1r9tH1 ASP 16 HB3 -0.00 0.02 0.01 -0.04 2.70 2.69 1r9tH1 PRO 17 HA 0.06 -0.11 0.67 -0.51 4.44 4.56 1r9tH1 PRO 17 HB2 0.02 -0.03 0.13 -0.04 2.28 2.36 1r9tH1 PRO 17 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 1r9tH1 PRO 17 HG2 0.00 -0.01 0.19 -0.04 2.03 2.17 1r9tH1 PRO 17 HG3 -0.00 0.04 0.13 -0.04 2.03 2.16 1r9tH1 PRO 17 HD2 -0.00 0.14 0.30 -0.04 3.68 4.07 1r9tH1 PRO 17 HD3 -0.01 0.14 0.12 -0.04 3.65 3.86 1r9tH1 GLY 18 H 0.09 0.29 0.29 -0.55 8.43 8.55 1r9tH1 GLY 18 HA2 -0.05 0.02 0.03 -0.51 4.01 3.49 1r9tH1 GLY 18 HA3 -0.04 0.04 0.35 -0.51 4.01 3.85 1r9tH1 ARG 19 H -0.06 0.62 0.25 -0.55 8.46 8.71 1r9tH1 ARG 19 HA -0.08 -0.01 0.32 -0.75 4.34 3.82 1r9tH1 ARG 19 HB2 -0.23 0.16 0.12 -0.04 1.90 1.91 1r9tH1 ARG 19 HB3 -0.22 -0.03 0.22 -0.04 1.80 1.73 1r9tH1 ARG 19 HG2 -0.08 -0.01 0.01 -0.04 1.67 1.55 1r9tH1 ARG 19 HG3 -0.08 -0.01 0.03 -0.04 1.67 1.57 1r9tH1 ARG 19 HD2 -0.04 -0.01 0.04 -0.04 3.22 3.16 1r9tH1 ARG 19 HD3 -0.04 0.01 0.07 -0.04 3.22 3.22 1r9tH1 TYR 20 H 0.07 0.07 -0.08 -0.55 8.29 7.80 1r9tH1 TYR 20 HA -0.01 -0.00 0.14 -0.75 4.56 3.94 1r9tH1 TYR 20 HB2 -0.01 -0.21 -0.56 -0.04 3.06 2.24 1r9tH1 TYR 20 HB3 -0.01 -0.10 -0.04 -0.04 2.98 2.79 1r9tH1 TYR 20 HD2 -0.01 -0.16 -0.07 -0.04 7.15 6.87 1r9tH1 TYR 20 HE2 -0.01 -0.07 -0.01 -0.04 6.85 6.72 1r9tH1 ASN 21 H 0.06 0.16 0.07 -0.55 8.53 8.27 1r9tH1 ASN 21 HA 0.04 0.24 -0.72 -0.75 4.76 3.57 1r9tH1 ASN 21 HB2 0.01 0.03 0.09 -0.04 2.88 2.97 1r9tH1 ASN 21 HB3 0.02 0.04 0.03 -0.04 2.79 2.83 1r9tH1 ASN 21 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 1r9tH1 ASN 21 HD22 0.02 0.04 0.02 -0.04 7.74 7.77 1r9tH1 LYS 22 H -0.02 0.12 -0.54 -0.55 8.42 7.43 1r9tH1 LYS 22 HA -0.02 0.22 0.82 -0.75 4.32 4.58 1r9tH1 LYS 22 HB2 -0.06 -0.02 -0.06 -0.04 1.87 1.69 1r9tH1 LYS 22 HB3 -0.04 -0.01 0.08 -0.04 1.79 1.77 1r9tH1 LYS 22 HG2 -0.01 0.08 -0.16 -0.04 1.46 1.33 1r9tH1 LYS 22 HG3 -0.01 -0.07 -0.24 -0.04 1.46 1.10 1r9tH1 LYS 22 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.59 1r9tH1 LYS 22 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.60 1r9tH1 LYS 22 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.84 1r9tH1 LYS 22 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.91 1r9tH1 VAL 23 H -0.02 0.65 -0.11 -0.55 8.24 8.21 1r9tH1 VAL 23 HA -0.03 0.06 0.22 -0.75 4.13 3.63 1r9tH1 VAL 23 HB -0.23 0.02 -0.14 -0.04 2.12 1.73 1r9tH1 VAL 23 HG13 -0.04 -0.00 -0.09 -0.04 0.97 0.80 1r9tH1 VAL 23 HG23 -0.13 -0.00 -0.17 -0.04 0.95 0.60 1r9tH1 CYS 24 H -0.03 0.27 0.07 -0.55 8.50 8.27 1r9tH1 CYS 24 HA 0.02 0.07 0.19 -0.75 4.58 4.10 1r9tH1 CYS 24 HB2 -0.07 0.07 0.02 -0.04 2.97 2.95 1r9tH1 CYS 24 HB3 -0.05 -0.00 -0.10 -0.04 2.97 2.78 1r9tH1 ARG 25 H 0.02 0.27 0.17 -0.55 8.46 8.37 1r9tH1 ARG 25 HA -0.03 0.51 0.83 -0.75 4.34 4.90 1r9tH1 ARG 25 HB2 0.01 -0.00 -0.04 -0.04 1.90 1.83 1r9tH1 ARG 25 HB3 0.03 0.00 0.13 -0.04 1.80 1.91 1r9tH1 ARG 25 HG2 0.00 -0.04 -0.11 -0.04 1.67 1.49 1r9tH1 ARG 25 HG3 -0.01 0.03 -0.35 -0.04 1.67 1.31 1r9tH1 ARG 25 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 1r9tH1 ARG 25 HD3 0.01 0.00 -0.11 -0.04 3.22 3.08 1r9tH1 ILE 26 H -0.05 0.49 0.18 -0.55 8.25 8.32 1r9tH1 ILE 26 HA -0.04 0.12 0.64 -0.75 4.18 4.14 1r9tH1 ILE 26 HB -0.11 0.12 0.04 -0.04 1.89 1.90 1r9tH1 ILE 26 HG12 -0.10 0.01 -0.12 -0.04 1.49 1.24 1r9tH1 ILE 26 HG13 -0.06 0.21 0.25 -0.04 1.21 1.58 1r9tH1 ILE 26 HG23 -0.09 0.05 -0.21 -0.04 0.93 0.63 1r9tH1 ILE 26 HD13 -0.08 0.03 -0.45 -0.04 0.88 0.34 1r9tH1 GLU 27 H -0.03 0.67 0.21 -0.55 8.60 8.90 1r9tH1 GLU 27 HA -0.03 0.31 0.65 -0.75 4.29 4.47 1r9tH1 GLU 27 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 1r9tH1 GLU 27 HB3 0.00 -0.04 0.12 -0.04 1.99 2.03 1r9tH1 GLU 27 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 1r9tH1 GLU 27 HG3 -0.00 0.07 0.00 -0.04 2.34 2.37 1r9tH1 ALA 28 H -0.05 0.83 0.22 -0.55 8.40 8.86 1r9tH1 ALA 28 HA 0.03 -0.14 0.57 -0.75 4.34 4.05 1r9tH1 ALA 28 HB3 -0.03 -0.00 -0.37 -0.04 1.41 0.97 1r9tH1 ALA 29 H 0.12 0.70 0.32 -0.55 8.40 9.00 1r9tH1 ALA 29 HA 0.39 0.17 1.11 -0.75 4.34 5.25 1r9tH1 ALA 29 HB3 0.10 0.04 0.10 -0.04 1.41 1.60 1r9tH1 SER 30 H 0.25 0.41 0.31 -0.55 8.46 8.88 1r9tH1 SER 30 HA -0.80 0.20 0.61 -0.75 4.49 3.75 1r9tH1 SER 30 HB2 0.09 0.25 0.30 -0.04 3.95 4.54 1r9tH1 SER 30 HB3 -0.03 -0.04 0.27 -0.04 3.93 4.10 1r9tH1 THR 31 H -0.14 0.23 0.21 -0.55 8.28 8.03 1r9tH1 THR 31 HA -0.03 0.10 0.48 -0.75 4.39 4.18 1r9tH1 THR 31 HB -0.04 -0.06 -0.04 -0.04 4.32 4.13 1r9tH1 THR 31 HG23 -0.01 -0.00 0.08 -0.04 1.22 1.25 1r9tH1 THR 32 H -0.04 0.08 0.10 -0.55 8.28 7.87 1r9tH1 THR 32 HA -0.05 -0.00 0.40 -0.75 4.39 3.99 1r9tH1 THR 32 HB -0.10 0.08 0.31 -0.04 4.32 4.57 1r9tH1 THR 32 HG23 -0.07 -0.02 0.13 -0.04 1.22 1.22 1r9tH1 GLN 33 H -0.04 0.22 -0.03 -0.55 8.47 8.07 1r9tH1 GLN 33 HA 0.01 -0.05 0.19 -0.75 4.36 3.75 1r9tH1 GLN 33 HB2 0.09 0.06 0.17 -0.04 2.15 2.43 1r9tH1 GLN 33 HB3 0.08 -0.03 -0.01 -0.04 2.02 2.01 1r9tH1 GLN 33 HG2 -0.04 -0.04 0.05 -0.04 2.40 2.33 1r9tH1 GLN 33 HG3 -0.03 0.08 0.18 -0.04 2.39 2.57 1r9tH1 GLN 33 HE21 -0.35 0.01 0.02 -0.04 6.97 6.61 1r9tH1 GLN 33 HE22 -0.09 -0.01 0.00 -0.04 7.69 7.55 1r9tH1 ASP 34 H 0.02 0.12 0.11 -0.55 8.40 8.11 1r9tH1 ASP 34 HA 0.03 0.14 -0.28 -0.75 4.63 3.76 1r9tH1 ASP 34 HB2 0.01 -0.03 0.14 -0.04 2.71 2.80 1r9tH1 ASP 34 HB3 0.02 0.02 0.13 -0.04 2.70 2.82 1r9tH1 GLN 35 H 0.07 0.02 -0.34 -0.55 8.47 7.67 1r9tH1 GLN 35 HA 0.04 0.19 0.72 -0.75 4.36 4.56 1r9tH1 GLN 35 HB2 0.06 -0.01 0.14 -0.04 2.15 2.31 1r9tH1 GLN 35 HB3 0.05 0.01 0.00 -0.04 2.02 2.04 1r9tH1 GLN 35 HG2 0.08 -0.11 -0.08 -0.04 2.40 2.25 1r9tH1 GLN 35 HG3 0.17 -0.02 -0.04 -0.04 2.39 2.46 1r9tH1 GLN 35 HE21 0.06 0.03 -0.01 -0.04 6.97 7.00 1r9tH1 GLN 35 HE22 0.05 -0.03 -0.04 -0.04 7.69 7.63 1r9tH1 CYS 36 H 0.06 0.27 -0.10 -0.55 8.50 8.18 1r9tH1 CYS 36 HA 0.08 0.07 0.87 -0.75 4.58 4.85 1r9tH1 CYS 36 HB2 0.08 0.24 0.34 -0.04 2.97 3.59 1r9tH1 CYS 36 HB3 0.12 -0.16 -0.17 -0.04 2.97 2.72 1r9tH1 LYS 37 H 0.10 0.50 0.38 -0.55 8.42 8.85 1r9tH1 LYS 37 HA 0.29 0.11 0.79 -0.75 4.32 4.76 1r9tH1 LYS 37 HB2 0.07 -0.19 0.06 -0.04 1.87 1.77 1r9tH1 LYS 37 HB3 0.13 0.09 0.06 -0.04 1.79 2.03 1r9tH1 LYS 37 HG2 0.07 -0.15 -0.39 -0.04 1.46 0.96 1r9tH1 LYS 37 HG3 0.05 0.04 -0.15 -0.04 1.46 1.36 1r9tH1 LYS 37 HD2 0.04 0.04 -0.15 -0.04 1.69 1.58 1r9tH1 LYS 37 HD3 0.03 -0.01 -0.11 -0.04 1.68 1.56 1r9tH1 LYS 37 HE2 0.04 -0.03 -0.09 -0.04 2.99 2.87 1r9tH1 LYS 37 HE3 0.05 0.03 -0.09 -0.04 2.99 2.93 1r9tH1 LEU 38 H 0.04 0.11 0.28 -0.55 8.37 8.25 1r9tH1 LEU 38 HA -0.04 0.51 0.64 -0.75 4.35 4.71 1r9tH1 LEU 38 HB2 -0.22 -0.10 -0.16 -0.04 1.64 1.13 1r9tH1 LEU 38 HB3 -0.25 0.33 0.20 -0.04 1.64 1.88 1r9tH1 LEU 38 HG -0.28 -0.01 -0.61 -0.04 1.64 0.69 1r9tH1 LEU 38 HD13 -0.19 0.01 -0.28 -0.04 0.93 0.42 1r9tH1 LEU 38 HD23 -1.19 -0.02 -0.26 -0.04 0.89 -0.63 1r9tH1 THR 39 H -0.03 0.37 0.34 -0.55 8.28 8.41 1r9tH1 THR 39 HA -0.04 0.88 0.84 -0.75 4.39 5.31 1r9tH1 THR 39 HB 0.03 -0.08 0.15 -0.04 4.32 4.38 1r9tH1 THR 39 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 1r9tH1 LEU 40 H -0.07 0.36 0.38 -0.55 8.37 8.49 1r9tH1 LEU 40 HA -0.05 0.00 1.09 -0.75 4.35 4.64 1r9tH1 LEU 40 HB2 -0.16 -0.04 -0.03 -0.04 1.64 1.37 1r9tH1 LEU 40 HB3 -0.15 0.01 -0.33 -0.04 1.64 1.13 1r9tH1 LEU 40 HG -0.20 0.17 -0.11 -0.04 1.64 1.46 1r9tH1 LEU 40 HD13 -0.10 -0.03 0.02 -0.04 0.93 0.77 1r9tH1 LEU 40 HD23 -0.24 -0.01 -0.18 -0.04 0.89 0.41 1r9tH1 ASP 41 H -0.00 0.51 0.22 -0.55 8.40 8.58 1r9tH1 ASP 41 HA -0.02 0.16 0.81 -0.75 4.63 4.83 1r9tH1 ASP 41 HB2 0.05 0.09 0.18 -0.04 2.71 2.99 1r9tH1 ASP 41 HB3 0.02 0.06 0.10 -0.04 2.70 2.84 1r9tH1 ILE 42 H -0.03 -0.03 0.08 -0.55 8.25 7.72 1r9tH1 ILE 42 HA 0.10 0.23 1.36 -0.75 4.18 5.12 1r9tH1 ILE 42 HB -0.15 0.11 -0.15 -0.04 1.89 1.66 1r9tH1 ILE 42 HG12 -0.30 -0.07 -0.40 -0.04 1.49 0.68 1r9tH1 ILE 42 HG13 -0.73 -0.01 -0.21 -0.04 1.21 0.21 1r9tH1 ILE 42 HG23 -0.34 -0.03 -0.32 -0.04 0.93 0.20 1r9tH1 ILE 42 HD13 -0.26 0.21 -0.01 -0.04 0.88 0.78 1r9tH1 ASN 43 H 0.14 0.17 0.11 -0.55 8.53 8.39 1r9tH1 ASN 43 HA 0.03 0.26 0.48 -0.75 4.76 4.78 1r9tH1 ASN 43 HB2 0.05 0.05 0.15 -0.04 2.88 3.09 1r9tH1 ASN 43 HB3 0.17 -0.04 0.15 -0.04 2.79 3.03 1r9tH1 ASN 43 HD21 -0.03 0.01 0.03 -0.04 7.03 6.99 1r9tH1 ASN 43 HD22 -0.05 0.03 0.06 -0.04 7.74 7.74 1r9tH1 VAL 44 H -0.01 0.09 -0.12 -0.55 8.24 7.65 1r9tH1 VAL 44 HA -0.06 0.11 -0.38 -0.75 4.13 3.05 1r9tH1 VAL 44 HB -0.04 -0.03 -0.05 -0.04 2.12 1.96 1r9tH1 VAL 44 HG13 -0.07 -0.01 0.08 -0.04 0.97 0.93 1r9tH1 VAL 44 HG23 -0.11 0.18 0.01 -0.04 0.95 0.99 1r9tH1 GLU 45 H 0.04 0.24 0.11 -0.55 8.60 8.45 1r9tH1 GLU 45 HA 0.01 0.14 0.72 -0.75 4.29 4.42 1r9tH1 GLU 45 HB2 0.00 0.01 -0.10 -0.04 2.09 1.96 1r9tH1 GLU 45 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 1r9tH1 GLU 45 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 1r9tH1 GLU 45 HG3 0.01 0.03 -0.00 -0.04 2.34 2.33 1r9tH1 LEU 46 H 0.05 0.06 0.17 -0.55 8.37 8.10 1r9tH1 LEU 46 HA 0.06 0.09 0.56 -0.75 4.35 4.30 1r9tH1 LEU 46 HB2 0.08 0.11 -0.03 -0.04 1.64 1.75 1r9tH1 LEU 46 HB3 0.04 0.00 0.00 -0.04 1.64 1.64 1r9tH1 LEU 46 HG -0.01 -0.04 0.06 -0.04 1.64 1.61 1r9tH1 LEU 46 HD13 -0.10 -0.00 0.03 -0.04 0.93 0.82 1r9tH1 LEU 46 HD23 0.01 -0.00 0.04 -0.04 0.89 0.90 1r9tH1 PHE 47 H 0.13 0.05 -0.51 -0.55 8.34 7.45 1r9tH1 PHE 47 HA 0.08 0.08 0.19 -0.75 4.62 4.22 1r9tH1 PHE 47 HB2 0.20 0.11 0.19 -0.04 3.15 3.61 1r9tH1 PHE 47 HB3 0.63 -0.11 -0.13 -0.04 3.06 3.41 1r9tH1 PHE 47 HD2 -0.02 -0.04 -0.08 -0.04 7.28 7.10 1r9tH1 PHE 47 HE2 -0.10 -0.04 -0.07 -0.04 7.38 7.13 1r9tH1 PHE 47 HZ -0.04 -0.07 -0.08 -0.04 7.32 7.09 1r9tH1 PRO 48 HA -0.15 0.06 0.39 -0.51 4.44 4.24 1r9tH1 PRO 48 HB2 0.06 -0.02 -0.04 -0.04 2.28 2.24 1r9tH1 PRO 48 HB3 -0.02 0.01 0.03 -0.04 2.02 2.00 1r9tH1 PRO 48 HG2 0.03 0.03 0.00 -0.04 2.03 2.05 1r9tH1 PRO 48 HG3 -0.02 0.22 -0.02 -0.04 2.03 2.17 1r9tH1 PRO 48 HD2 0.12 0.15 -0.12 -0.04 3.68 3.79 1r9tH1 PRO 48 HD3 0.06 -0.13 -0.60 -0.04 3.65 2.95 1r9tH1 VAL 49 H -0.13 0.36 0.22 -0.55 8.24 8.14 1r9tH1 VAL 49 HA -0.13 0.10 0.50 -0.75 4.13 3.85 1r9tH1 VAL 49 HB -0.31 -0.04 -0.22 -0.04 2.12 1.51 1r9tH1 VAL 49 HG13 -0.13 -0.04 -0.46 -0.04 0.97 0.30 1r9tH1 VAL 49 HG23 -0.58 0.12 -0.18 -0.04 0.95 0.26 1r9tH1 ALA 50 H -0.05 0.25 0.09 -0.55 8.40 8.14 1r9tH1 ALA 50 HA -0.05 0.02 0.07 -0.75 4.34 3.63 1r9tH1 ALA 50 HB3 -0.02 -0.01 0.16 -0.04 1.41 1.49 1r9tH1 ALA 51 H -0.02 0.09 0.07 -0.55 8.40 8.00 1r9tH1 ALA 51 HA -0.01 -0.02 0.51 -0.75 4.34 4.07 1r9tH1 ALA 51 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 1r9tH1 GLN 52 H 0.00 0.30 0.31 -0.55 8.47 8.53 1r9tH1 GLN 52 HA 0.02 -0.01 0.33 -0.75 4.36 3.94 1r9tH1 GLN 52 HB2 0.01 -0.11 -0.18 -0.04 2.15 1.82 1r9tH1 GLN 52 HB3 0.01 0.02 -0.02 -0.04 2.02 1.99 1r9tH1 GLN 52 HG2 0.01 0.04 0.07 -0.04 2.40 2.48 1r9tH1 GLN 52 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 1r9tH1 GLN 52 HE21 0.01 -0.02 0.00 -0.04 6.97 6.92 1r9tH1 GLN 52 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1r9tH1 ASP 53 H 0.02 0.29 0.26 -0.55 8.40 8.42 1r9tH1 ASP 53 HA 0.02 0.15 0.82 -0.75 4.63 4.87 1r9tH1 ASP 53 HB2 -0.00 0.33 0.01 -0.04 2.71 3.01 1r9tH1 ASP 53 HB3 0.01 -0.10 -0.03 -0.04 2.70 2.54 1r9tH1 SER 54 H 0.04 0.25 0.23 -0.55 8.46 8.43 1r9tH1 SER 54 HA 0.07 0.44 1.14 -0.75 4.49 5.39 1r9tH1 SER 54 HB2 0.04 -0.03 0.11 -0.04 3.95 4.04 1r9tH1 SER 54 HB3 0.04 -0.01 0.06 -0.04 3.93 3.97 1r9tH1 LEU 55 H 0.12 0.80 0.42 -0.55 8.37 9.16 1r9tH1 LEU 55 HA 0.08 0.27 0.97 -0.75 4.35 4.91 1r9tH1 LEU 55 HB2 0.07 -0.06 -0.30 -0.04 1.64 1.30 1r9tH1 LEU 55 HB3 0.07 -0.03 -0.02 -0.04 1.64 1.62 1r9tH1 LEU 55 HG 0.04 -0.12 -0.51 -0.04 1.64 1.01 1r9tH1 LEU 55 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.66 1r9tH1 LEU 55 HD23 0.11 0.08 -0.07 -0.04 0.89 0.97 1r9tH1 THR 56 H 0.05 0.19 0.36 -0.55 8.28 8.33 1r9tH1 THR 56 HA 0.13 0.36 0.53 -0.75 4.39 4.65 1r9tH1 THR 56 HB 0.03 -0.02 0.22 -0.04 4.32 4.51 1r9tH1 THR 56 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 1r9tH1 VAL 57 H 0.03 0.19 0.37 -0.55 8.24 8.28 1r9tH1 VAL 57 HA -0.15 0.48 1.39 -0.75 4.13 5.09 1r9tH1 VAL 57 HB 0.38 -0.05 -0.15 -0.04 2.12 2.26 1r9tH1 VAL 57 HG13 0.20 -0.03 -0.51 -0.04 0.97 0.59 1r9tH1 VAL 57 HG23 0.00 -0.01 -0.41 -0.04 0.95 0.49 1r9tH1 THR 58 H -0.14 0.16 0.36 -0.55 8.28 8.11 1r9tH1 THR 58 HA 0.15 0.58 1.77 -0.75 4.39 6.13 1r9tH1 THR 58 HB 0.00 -0.04 -0.22 -0.04 4.32 4.02 1r9tH1 THR 58 HG23 0.17 -0.06 -0.04 -0.04 1.22 1.25 1r9tH1 ILE 59 H 0.25 0.02 0.28 -0.55 8.25 8.26 1r9tH1 ILE 59 HA 0.12 0.64 1.91 -0.75 4.18 6.09 1r9tH1 ILE 59 HB 0.16 -0.09 0.06 -0.04 1.89 1.98 1r9tH1 ILE 59 HG12 0.21 -0.22 -0.90 -0.04 1.49 0.55 1r9tH1 ILE 59 HG13 0.04 -0.01 -0.20 -0.04 1.21 1.00 1r9tH1 ILE 59 HG23 0.07 0.13 -0.14 -0.04 0.93 0.95 1r9tH1 ILE 59 HD13 -0.06 0.04 -0.02 -0.04 0.88 0.81 1r9tH1 ALA 60 H 0.15 -0.27 0.27 -0.55 8.40 8.01 1r9tH1 ALA 60 HA 0.10 -0.01 0.63 -0.75 4.34 4.31 1r9tH1 ALA 60 HB3 0.07 0.04 0.07 -0.04 1.41 1.55 1r9tH1 SER 61 H 0.02 0.16 0.27 -0.55 8.46 8.36 1r9tH1 SER 61 HA 0.22 0.09 0.44 -0.75 4.49 4.48 1r9tH1 SER 61 HB2 0.09 0.06 0.09 -0.04 3.95 4.14 1r9tH1 SER 61 HB3 0.15 0.04 -0.03 -0.04 3.93 4.05 1r9tH1 SER 62 H -0.34 0.12 0.10 -0.55 8.46 7.79 1r9tH1 SER 62 HA -0.10 0.20 0.36 -0.75 4.49 4.20 1r9tH1 SER 62 HB2 -0.12 -0.18 0.24 -0.04 3.95 3.85 1r9tH1 SER 62 HB3 -0.07 0.08 0.13 -0.04 3.93 4.03 1r9tH1 LEU 63 H -0.10 0.11 0.05 -0.55 8.37 7.89 1r9tH1 LEU 63 HA -0.08 0.22 0.31 -0.75 4.35 4.04 1r9tH1 LEU 63 HB2 -0.06 0.03 0.08 -0.04 1.64 1.65 1r9tH1 LEU 63 HB3 -0.05 -0.09 0.08 -0.04 1.64 1.54 1r9tH1 LEU 63 HG -0.03 0.03 0.04 -0.04 1.64 1.63 1r9tH1 LEU 63 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 1r9tH1 LEU 63 HD23 -0.03 0.02 0.00 -0.04 0.89 0.84 1r9tH1 THR 76 HA 0.04 -0.17 0.20 -0.75 4.39 3.71 1r9tH1 THR 76 HB 0.03 -0.01 0.14 -0.04 4.32 4.44 1r9tH1 THR 76 HG23 0.04 0.01 0.12 -0.04 1.22 1.35 1r9tH1 ARG 77 H 0.04 -0.02 0.07 -0.55 8.46 7.99 1r9tH1 ARG 77 HA 0.04 -0.06 0.25 -0.75 4.34 3.81 1r9tH1 ARG 77 HB2 0.02 0.11 0.06 -0.04 1.90 2.05 1r9tH1 ARG 77 HB3 0.02 -0.08 0.14 -0.04 1.80 1.84 1r9tH1 ARG 77 HG2 0.02 -0.03 0.05 -0.04 1.67 1.66 1r9tH1 ARG 77 HG3 0.03 -0.05 0.06 -0.04 1.67 1.66 1r9tH1 ARG 77 HD2 0.01 0.07 -0.03 -0.04 3.22 3.22 1r9tH1 ARG 77 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.15 1r9tH1 SER 78 H 0.05 -0.01 0.07 -0.55 8.46 8.02 1r9tH1 SER 78 HA 0.13 0.01 0.30 -0.75 4.49 4.19 1r9tH1 SER 78 HB2 0.11 0.15 0.02 -0.04 3.95 4.18 1r9tH1 SER 78 HB3 0.07 -0.06 0.10 -0.04 3.93 4.00 1r9tH1 TRP 79 H 0.37 0.06 0.19 -0.55 7.97 8.04 1r9tH1 TRP 79 HA -0.01 0.12 0.71 -0.75 4.62 4.68 1r9tH1 TRP 79 HB2 -0.01 -0.02 0.18 -0.04 3.23 3.34 1r9tH1 TRP 79 HB3 -0.00 -0.08 0.32 -0.04 3.23 3.43 1r9tH1 TRP 79 HD1 -0.01 0.07 0.05 -0.04 7.22 7.29 1r9tH1 TRP 79 HE1 0.01 -0.05 -0.05 -0.04 10.20 10.08 1r9tH1 TRP 79 HE3 0.00 -0.11 0.06 -0.04 7.59 7.51 1r9tH1 TRP 79 HZ2 0.01 -0.05 -0.06 -0.04 7.44 7.30 1r9tH1 TRP 79 HZ3 0.00 -0.09 0.02 -0.04 7.13 7.02 1r9tH1 TRP 79 HH2 0.00 -0.07 -0.00 -0.04 7.19 7.08 1r9tH1 ARG 80 H -0.37 0.18 0.09 -0.55 8.46 7.80 1r9tH1 ARG 80 HA -0.26 -0.01 0.32 -0.75 4.34 3.63 1r9tH1 ARG 80 HB2 -0.35 0.06 0.27 -0.04 1.90 1.84 1r9tH1 ARG 80 HB3 -0.25 -0.00 0.20 -0.04 1.80 1.71 1r9tH1 ARG 80 HG2 -0.11 -0.02 -0.03 -0.04 1.67 1.47 1r9tH1 ARG 80 HG3 -0.13 0.02 0.05 -0.04 1.67 1.57 1r9tH1 ARG 80 HD2 -0.08 0.00 0.02 -0.04 3.22 3.13 1r9tH1 ARG 80 HD3 -0.08 -0.03 0.02 -0.04 3.22 3.09 1r9tH1 PRO 81 HA -1.14 0.07 -0.54 -0.51 4.44 2.33 1r9tH1 PRO 81 HB2 -0.30 -0.02 0.15 -0.04 2.28 2.06 1r9tH1 PRO 81 HB3 -1.16 0.06 0.17 -0.04 2.02 1.05 1r9tH1 PRO 81 HG2 -0.22 -0.05 0.04 -0.04 2.03 1.76 1r9tH1 PRO 81 HG3 -0.42 0.10 -0.21 -0.04 2.03 1.46 1r9tH1 PRO 81 HD2 -0.25 0.12 0.14 -0.04 3.68 3.65 1r9tH1 PRO 81 HD3 -0.28 0.04 -0.16 -0.04 3.65 3.20 1r9tH1 PRO 82 HA -0.07 0.04 0.22 -0.51 4.44 4.11 1r9tH1 PRO 82 HB2 -0.08 0.08 0.01 -0.04 2.28 2.25 1r9tH1 PRO 82 HB3 -0.04 -0.08 0.08 -0.04 2.02 1.94 1r9tH1 PRO 82 HG2 -0.04 0.07 0.09 -0.04 2.03 2.11 1r9tH1 PRO 82 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 1r9tH1 PRO 82 HD2 -0.05 0.13 -0.17 -0.04 3.68 3.56 1r9tH1 PRO 82 HD3 -0.03 0.09 0.12 -0.04 3.65 3.78 1r9tH1 GLN 83 H -0.05 -0.04 0.03 -0.55 8.47 7.87 1r9tH1 GLN 83 HA -0.04 0.03 0.18 -0.75 4.36 3.78 1r9tH1 GLN 83 HB2 -0.06 0.26 0.26 -0.04 2.15 2.56 1r9tH1 GLN 83 HB3 -0.04 -0.00 0.18 -0.04 2.02 2.12 1r9tH1 GLN 83 HG2 -0.04 -0.04 0.07 -0.04 2.40 2.34 1r9tH1 GLN 83 HG3 -0.06 -0.01 -0.02 -0.04 2.39 2.26 1r9tH1 GLN 83 HE21 -0.04 -0.01 0.03 -0.04 6.97 6.91 1r9tH1 GLN 83 HE22 -0.03 -0.03 0.04 -0.04 7.69 7.63 1r9tH1 ALA 84 H -0.04 -0.20 0.01 -0.55 8.40 7.62 1r9tH1 ALA 84 HA -0.03 0.05 -0.16 -0.75 4.34 3.45 1r9tH1 ALA 84 HB3 -0.05 0.07 -0.20 -0.04 1.41 1.19 1r9tH1 GLY 85 H -0.02 0.01 -0.01 -0.55 8.43 7.86 1r9tH1 GLY 85 HA2 -0.01 0.24 0.27 -0.51 4.01 4.00 1r9tH1 GLY 85 HA3 -0.01 0.08 0.19 -0.51 4.01 3.76 1r9tH1 ASP 86 H -0.02 -0.12 0.10 -0.55 8.40 7.80 1r9tH1 ASP 86 HA -0.02 0.03 -0.18 -0.75 4.63 3.71 1r9tH1 ASP 86 HB2 -0.02 -0.04 0.09 -0.04 2.71 2.71 1r9tH1 ASP 86 HB3 -0.02 0.19 0.25 -0.04 2.70 3.08 1r9tH1 ARG 87 H -0.02 0.28 0.07 -0.55 8.46 8.24 1r9tH1 ARG 87 HA -0.02 -0.04 0.03 -0.75 4.34 3.56 1r9tH1 ARG 87 HB2 -0.02 -0.11 0.11 -0.04 1.90 1.84 1r9tH1 ARG 87 HB3 -0.02 0.12 0.28 -0.04 1.80 2.15 1r9tH1 ARG 87 HG2 -0.03 -0.03 0.19 -0.04 1.67 1.77 1r9tH1 ARG 87 HG3 -0.03 0.08 -0.20 -0.04 1.67 1.48 1r9tH1 ARG 87 HD2 -0.05 0.04 -0.06 -0.04 3.22 3.11 1r9tH1 ARG 87 HD3 -0.03 -0.04 0.03 -0.04 3.22 3.13 1r9tH1 SER 88 H -0.02 0.09 0.12 -0.55 8.46 8.11 1r9tH1 SER 88 HA -0.02 0.03 0.40 -0.75 4.49 4.15 1r9tH1 SER 88 HB2 -0.02 0.00 -0.15 -0.04 3.95 3.74 1r9tH1 SER 88 HB3 -0.02 0.01 0.08 -0.04 3.93 3.95 1r9tH1 LEU 89 H -0.03 0.06 -0.11 -0.55 8.37 7.74 1r9tH1 LEU 89 HA 0.00 0.17 0.78 -0.75 4.35 4.55 1r9tH1 LEU 89 HB2 -0.02 -0.03 0.01 -0.04 1.64 1.56 1r9tH1 LEU 89 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.60 1r9tH1 LEU 89 HG -0.01 0.15 -0.43 -0.04 1.64 1.31 1r9tH1 LEU 89 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.85 1r9tH1 LEU 89 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1r9tH1 ALA 90 H -0.04 -0.06 0.09 -0.55 8.40 7.84 1r9tH1 ALA 90 HA -0.10 0.06 0.29 -0.75 4.34 3.84 1r9tH1 ALA 90 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 1r9tH1 ASP 91 H 0.00 -0.09 -0.66 -0.55 8.40 7.11 1r9tH1 ASP 91 HA 0.01 -0.15 0.58 -0.75 4.63 4.31 1r9tH1 ASP 91 HB2 0.02 0.09 0.17 -0.04 2.71 2.95 1r9tH1 ASP 91 HB3 0.03 -0.06 0.09 -0.04 2.70 2.72 1r9tH1 ASP 92 H -0.28 0.42 0.09 -0.55 8.40 8.08 1r9tH1 ASP 92 HA -0.07 0.25 1.02 -0.75 4.63 5.08 1r9tH1 ASP 92 HB2 -0.26 -0.04 -0.01 -0.04 2.71 2.36 1r9tH1 ASP 92 HB3 -0.09 -0.03 0.13 -0.04 2.70 2.67 1r9tH1 TYR 93 H -0.00 -0.08 0.03 -0.55 8.29 7.69 1r9tH1 TYR 93 HA -0.02 0.06 0.20 -0.75 4.56 4.05 1r9tH1 TYR 93 HB2 0.02 -0.01 -0.07 -0.04 3.06 2.95 1r9tH1 TYR 93 HB3 0.01 0.10 -0.21 -0.04 2.98 2.84 1r9tH1 TYR 93 HD2 0.03 0.02 -0.23 -0.04 7.15 6.93 1r9tH1 TYR 93 HE2 0.03 -0.05 -0.12 -0.04 6.85 6.67 1r9tH1 ASP 94 H 0.00 -0.05 0.27 -0.55 8.40 8.07 1r9tH1 ASP 94 HA -0.03 0.34 1.35 -0.75 4.63 5.53 1r9tH1 ASP 94 HB2 -0.47 -0.01 0.16 -0.04 2.71 2.36 1r9tH1 ASP 94 HB3 -0.12 0.02 0.13 -0.04 2.70 2.69 1r9tH1 TYR 95 H -0.29 0.12 0.15 -0.55 8.29 7.72 1r9tH1 TYR 95 HA -0.04 0.10 0.53 -0.75 4.56 4.39 1r9tH1 TYR 95 HB2 -0.03 0.07 0.02 -0.04 3.06 3.08 1r9tH1 TYR 95 HB3 -0.08 -0.06 0.13 -0.04 2.98 2.94 1r9tH1 TYR 95 HD2 0.26 0.01 -0.30 -0.04 7.15 7.08 1r9tH1 TYR 95 HE2 -0.06 -0.03 -0.20 -0.04 6.85 6.51 1r9tH1 VAL 96 H -0.13 0.18 0.20 -0.55 8.24 7.94 1r9tH1 VAL 96 HA 0.14 0.23 1.26 -0.75 4.13 5.00 1r9tH1 VAL 96 HB 0.09 -0.02 0.00 -0.04 2.12 2.15 1r9tH1 VAL 96 HG13 0.22 -0.00 -0.27 -0.04 0.97 0.87 1r9tH1 VAL 96 HG23 0.17 -0.03 -0.34 -0.04 0.95 0.71 1r9tH1 MET 97 H 0.03 0.42 0.31 -0.55 8.47 8.69 1r9tH1 MET 97 HA 0.06 0.36 1.44 -0.75 4.52 5.63 1r9tH1 MET 97 HB2 -0.19 -0.00 -0.04 -0.04 2.15 1.88 1r9tH1 MET 97 HB3 0.06 0.01 0.03 -0.04 2.03 2.09 1r9tH1 MET 97 HG2 -0.15 -0.00 -0.41 -0.04 2.63 2.03 1r9tH1 MET 97 HG3 0.03 -0.00 -0.15 -0.04 2.56 2.40 1r9tH1 MET 97 HE3 -0.60 -0.02 -0.07 -0.04 2.10 1.36 1r9tH1 TYR 98 H 0.25 0.15 0.17 -0.55 8.29 8.31 1r9tH1 TYR 98 HA -0.05 0.33 0.97 -0.75 4.56 5.05 1r9tH1 TYR 98 HB2 -0.85 0.03 -0.06 -0.04 3.06 2.14 1r9tH1 TYR 98 HB3 -0.31 -0.06 0.11 -0.04 2.98 2.67 1r9tH1 TYR 98 HD2 -0.62 -0.05 -0.11 -0.04 7.15 6.33 1r9tH1 TYR 98 HE2 -0.05 -0.16 -0.07 -0.04 6.85 6.52 1r9tH1 GLY 99 H -0.76 0.47 0.18 -0.55 8.43 7.78 1r9tH1 GLY 99 HA2 -0.92 0.20 0.45 -0.51 4.01 3.24 1r9tH1 GLY 99 HA3 -1.04 -0.07 0.22 -0.51 4.01 2.61 1r9tH1 THR 100 H -0.33 0.12 0.46 -0.55 8.28 7.98 1r9tH1 THR 100 HA -0.14 0.12 0.47 -0.75 4.39 4.08 1r9tH1 THR 100 HB -0.12 -0.08 0.13 -0.04 4.32 4.21 1r9tH1 THR 100 HG23 0.00 0.00 0.05 -0.04 1.22 1.24 1r9tH1 ALA 101 H 0.04 0.26 -0.04 -0.55 8.40 8.12 1r9tH1 ALA 101 HA 0.14 -0.01 0.25 -0.75 4.34 3.96 1r9tH1 ALA 101 HB3 -0.07 0.01 -0.02 -0.04 1.41 1.30 1r9tH1 TYR 102 H -0.08 0.99 0.30 -0.55 8.29 8.95 1r9tH1 TYR 102 HA -0.10 0.11 0.64 -0.75 4.56 4.46 1r9tH1 TYR 102 HB2 -0.07 0.00 -0.03 -0.04 3.06 2.93 1r9tH1 TYR 102 HB3 -0.09 -0.07 -0.33 -0.04 2.98 2.46 1r9tH1 TYR 102 HD2 -0.10 0.06 -0.20 -0.04 7.15 6.86 1r9tH1 TYR 102 HE2 -0.09 0.09 -0.48 -0.04 6.85 6.33 1r9tH1 LYS 103 H -0.91 0.11 0.20 -0.55 8.42 7.27 1r9tH1 LYS 103 HA -0.46 0.17 -0.68 -0.75 4.32 2.59 1r9tH1 LYS 103 HB2 -0.06 -0.04 0.09 -0.04 1.87 1.82 1r9tH1 LYS 103 HB3 0.04 -0.01 -0.15 -0.04 1.79 1.64 1r9tH1 LYS 103 HG2 -0.00 -0.03 0.10 -0.04 1.46 1.49 1r9tH1 LYS 103 HG3 -0.04 0.17 0.24 -0.04 1.46 1.79 1r9tH1 LYS 103 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 1r9tH1 LYS 103 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.61 1r9tH1 LYS 103 HE2 0.07 0.03 0.06 -0.04 2.99 3.11 1r9tH1 LYS 103 HE3 0.04 -0.03 0.04 -0.04 2.99 2.99 1r9tH1 PHE 104 H -0.26 0.28 -0.02 -0.55 8.34 7.79 1r9tH1 PHE 104 HA -0.23 0.28 0.64 -0.75 4.62 4.56 1r9tH1 PHE 104 HB2 -0.09 -0.05 0.23 -0.04 3.15 3.21 1r9tH1 PHE 104 HB3 -0.11 0.04 0.05 -0.04 3.06 3.00 1r9tH1 PHE 104 HD2 -0.11 0.03 0.01 -0.04 7.28 7.17 1r9tH1 PHE 104 HE2 -0.08 0.23 -0.07 -0.04 7.38 7.42 1r9tH1 PHE 104 HZ -0.06 0.09 -0.32 -0.04 7.32 6.98 1r9tH1 GLU 105 H -0.26 0.59 0.11 -0.55 8.60 8.49 1r9tH1 GLU 105 HA -0.01 0.15 0.83 -0.75 4.29 4.51 1r9tH1 GLU 105 HB2 -0.24 0.01 -0.11 -0.04 2.09 1.71 1r9tH1 GLU 105 HB3 -0.10 -0.07 -0.09 -0.04 1.99 1.69 1r9tH1 GLU 105 HG2 0.02 0.05 -0.00 -0.04 2.34 2.38 1r9tH1 GLU 105 HG3 0.09 -0.00 -0.07 -0.04 2.34 2.32 1r9tH1 GLU 106 H -0.00 0.19 0.11 -0.55 8.60 8.35 1r9tH1 GLU 106 HA -0.02 0.20 0.77 -0.75 4.29 4.48 1r9tH1 GLU 106 HB2 0.00 0.01 0.20 -0.04 2.09 2.26 1r9tH1 GLU 106 HB3 -0.00 -0.04 0.13 -0.04 1.99 2.03 1r9tH1 GLU 106 HG2 -0.01 0.10 0.14 -0.04 2.34 2.53 1r9tH1 GLU 106 HG3 -0.00 0.01 0.07 -0.04 2.34 2.37 1r9tH1 VAL 107 H -0.03 0.35 0.00 -0.55 8.24 8.01 1r9tH1 VAL 107 HA -0.01 0.03 0.53 -0.75 4.13 3.93 1r9tH1 VAL 107 HB -0.01 0.08 -0.12 -0.04 2.12 2.02 1r9tH1 VAL 107 HG13 -0.00 -0.01 0.01 -0.04 0.97 0.94 1r9tH1 VAL 107 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.74 1r9tH1 SER 108 H -0.01 0.09 -0.16 -0.55 8.46 7.84 1r9tH1 SER 108 HA -0.00 0.02 0.26 -0.75 4.49 4.02 1r9tH1 SER 108 HB2 0.00 -0.08 0.08 -0.04 3.95 3.92 1r9tH1 SER 108 HB3 0.00 0.05 -0.14 -0.04 3.93 3.81 1r9tH1 LYS 109 H 0.00 0.18 0.06 -0.55 8.42 8.11 1r9tH1 LYS 109 HA 0.01 0.06 0.14 -0.75 4.32 3.78 1r9tH1 LYS 109 HB2 0.00 0.08 0.56 -0.04 1.87 2.47 1r9tH1 LYS 109 HB3 0.01 -0.10 0.26 -0.04 1.79 1.92 1r9tH1 LYS 109 HG2 0.01 -0.10 -0.09 -0.04 1.46 1.24 1r9tH1 LYS 109 HG3 0.00 0.10 -0.31 -0.04 1.46 1.21 1r9tH1 LYS 109 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 1r9tH1 LYS 109 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 1r9tH1 LYS 109 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 1r9tH1 LYS 109 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 1r9tH1 ASP 110 H 0.01 0.10 0.09 -0.55 8.40 8.05 1r9tH1 ASP 110 HA 0.02 0.12 0.21 -0.75 4.63 4.23 1r9tH1 ASP 110 HB2 0.02 0.05 0.13 -0.04 2.71 2.86 1r9tH1 ASP 110 HB3 0.01 0.00 0.16 -0.04 2.70 2.84 1r9tH1 LEU 111 H 0.00 -0.00 -0.05 -0.55 8.37 7.78 1r9tH1 LEU 111 HA -0.01 0.28 0.76 -0.75 4.35 4.63 1r9tH1 LEU 111 HB2 0.00 0.19 0.11 -0.04 1.64 1.90 1r9tH1 LEU 111 HB3 -0.01 -0.08 -0.05 -0.04 1.64 1.46 1r9tH1 LEU 111 HG 0.02 -0.07 -0.12 -0.04 1.64 1.42 1r9tH1 LEU 111 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1r9tH1 LEU 111 HD23 -0.01 0.04 0.10 -0.04 0.89 0.99 1r9tH1 ILE 112 H -0.05 0.47 0.30 -0.55 8.25 8.42 1r9tH1 ILE 112 HA -0.07 0.07 0.86 -0.75 4.18 4.29 1r9tH1 ILE 112 HB -0.05 -0.03 0.03 -0.04 1.89 1.80 1r9tH1 ILE 112 HG12 -0.02 0.06 -0.02 -0.04 1.49 1.46 1r9tH1 ILE 112 HG13 -0.03 0.07 0.45 -0.04 1.21 1.66 1r9tH1 ILE 112 HG23 -0.04 0.02 -0.04 -0.04 0.93 0.83 1r9tH1 ILE 112 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.67 1r9tH1 ALA 113 H -0.13 0.41 0.29 -0.55 8.40 8.42 1r9tH1 ALA 113 HA -0.21 0.24 1.10 -0.75 4.34 4.72 1r9tH1 ALA 113 HB3 -0.34 -0.04 0.10 -0.04 1.41 1.08 1r9tH1 VAL 114 H -0.33 1.26 0.57 -0.55 8.24 9.19 1r9tH1 VAL 114 HA -0.63 0.19 0.57 -0.75 4.13 3.50 1r9tH1 VAL 114 HB -0.84 -0.22 0.18 -0.04 2.12 1.20 1r9tH1 VAL 114 HG13 -0.27 0.03 0.08 -0.04 0.97 0.77 1r9tH1 VAL 114 HG23 -0.35 -0.01 -0.03 -0.04 0.95 0.52 1r9tH1 TYR 115 H -0.81 0.23 0.21 -0.55 8.29 7.36 1r9tH1 TYR 115 HA -0.27 0.66 1.05 -0.75 4.56 5.24 1r9tH1 TYR 115 HB2 -0.97 -0.42 0.33 -0.04 3.06 1.97 1r9tH1 TYR 115 HB3 -1.39 0.00 0.02 -0.04 2.98 1.58 1r9tH1 TYR 115 HD2 -0.32 0.03 0.01 -0.04 7.15 6.83 1r9tH1 TYR 115 HE2 -0.13 -0.03 -0.10 -0.04 6.85 6.54 1r9tH1 TYR 116 H 0.19 0.72 0.38 -0.55 8.29 9.03 1r9tH1 TYR 116 HA 0.00 0.17 0.87 -0.75 4.56 4.85 1r9tH1 TYR 116 HB2 0.17 -0.02 0.15 -0.04 3.06 3.32 1r9tH1 TYR 116 HB3 0.05 0.05 0.03 -0.04 2.98 3.07 1r9tH1 TYR 116 HD2 -0.05 0.05 -0.04 -0.04 7.15 7.06 1r9tH1 TYR 116 HE2 -0.03 0.09 -0.10 -0.04 6.85 6.77 1r9tH1 SER 117 H -0.02 0.49 0.22 -0.55 8.46 8.60 1r9tH1 SER 117 HA -0.00 0.16 0.16 -0.75 4.49 4.06 1r9tH1 SER 117 HB2 -0.48 0.03 0.10 -0.04 3.95 3.56 1r9tH1 SER 117 HB3 -0.29 -0.02 0.14 -0.04 3.93 3.73 1r9tH1 PHE 118 H 0.14 0.61 -0.06 -0.55 8.34 8.48 1r9tH1 PHE 118 HA -0.12 0.30 0.52 -0.75 4.62 4.56 1r9tH1 PHE 118 HB2 -0.02 -0.02 0.11 -0.04 3.15 3.17 1r9tH1 PHE 118 HB3 -0.05 -0.00 0.02 -0.04 3.06 2.99 1r9tH1 PHE 118 HD2 -0.04 0.00 -0.30 -0.04 7.28 6.91 1r9tH1 PHE 118 HE2 -0.05 0.10 -0.37 -0.04 7.38 7.01 1r9tH1 PHE 118 HZ -0.29 0.10 -0.24 -0.04 7.32 6.85 1r9tH1 GLY 119 H -0.15 0.44 -0.14 -0.55 8.43 8.04 1r9tH1 GLY 119 HA2 -0.10 0.01 0.23 -0.51 4.01 3.64 1r9tH1 GLY 119 HA3 -0.06 0.06 0.31 -0.51 4.01 3.81 1r9tH1 GLY 120 H -0.10 0.02 -0.25 -0.55 8.43 7.56 1r9tH1 GLY 120 HA2 -0.06 -0.03 0.13 -0.51 4.01 3.54 1r9tH1 GLY 120 HA3 -0.05 0.03 0.15 -0.51 4.01 3.63 1r9tH1 LEU 121 H 0.05 1.08 -0.29 -0.55 8.37 8.68 1r9tH1 LEU 121 HA 0.03 0.05 0.46 -0.75 4.35 4.14 1r9tH1 LEU 121 HB2 0.15 0.00 0.05 -0.04 1.64 1.80 1r9tH1 LEU 121 HB3 0.05 -0.05 -0.10 -0.04 1.64 1.50 1r9tH1 LEU 121 HG 0.03 0.25 0.13 -0.04 1.64 2.01 1r9tH1 LEU 121 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.82 1r9tH1 LEU 121 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.83 1r9tH1 LEU 122 H 0.06 0.09 -0.05 -0.55 8.37 7.93 1r9tH1 LEU 122 HA 0.16 0.32 1.28 -0.75 4.35 5.35 1r9tH1 LEU 122 HB2 0.05 -0.01 0.03 -0.04 1.64 1.67 1r9tH1 LEU 122 HB3 0.09 0.02 -0.00 -0.04 1.64 1.71 1r9tH1 LEU 122 HG 0.01 0.01 -0.20 -0.04 1.64 1.42 1r9tH1 LEU 122 HD13 0.03 0.00 -0.04 -0.04 0.93 0.89 1r9tH1 LEU 122 HD23 0.05 0.04 0.13 -0.04 0.89 1.08 1r9tH1 MET 123 H 0.27 0.76 0.39 -0.55 8.47 9.35 1r9tH1 MET 123 HA 0.16 0.49 1.38 -0.75 4.52 5.79 1r9tH1 MET 123 HB2 0.52 -0.00 -0.02 -0.04 2.15 2.61 1r9tH1 MET 123 HB3 0.48 -0.28 0.27 -0.04 2.03 2.47 1r9tH1 MET 123 HG2 0.26 -0.05 -0.63 -0.04 2.63 2.17 1r9tH1 MET 123 HG3 0.14 0.10 -0.08 -0.04 2.56 2.68 1r9tH1 MET 123 HE3 -0.06 0.01 -0.17 -0.04 2.10 1.84 1r9tH1 ARG 124 H 0.09 0.67 0.30 -0.55 8.46 8.97 1r9tH1 ARG 124 HA 0.12 0.43 1.15 -0.75 4.34 5.28 1r9tH1 ARG 124 HB2 0.17 -0.01 0.05 -0.04 1.90 2.07 1r9tH1 ARG 124 HB3 0.05 -0.21 0.33 -0.04 1.80 1.94 1r9tH1 ARG 124 HG2 -0.02 0.05 -0.65 -0.04 1.67 1.01 1r9tH1 ARG 124 HG3 0.15 0.04 -0.07 -0.04 1.67 1.75 1r9tH1 ARG 124 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.18 1r9tH1 ARG 124 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 1r9tH1 LEU 125 H -0.20 0.83 0.46 -0.55 8.37 8.91 1r9tH1 LEU 125 HA -0.06 0.40 1.57 -0.75 4.35 5.50 1r9tH1 LEU 125 HB2 -0.07 0.00 -0.04 -0.04 1.64 1.49 1r9tH1 LEU 125 HB3 -0.19 -0.09 -0.03 -0.04 1.64 1.30 1r9tH1 LEU 125 HG -0.08 0.07 -0.13 -0.04 1.64 1.45 1r9tH1 LEU 125 HD13 0.02 0.06 -0.22 -0.04 0.93 0.74 1r9tH1 LEU 125 HD23 -0.35 -0.01 -0.18 -0.04 0.89 0.31 1r9tH1 GLU 126 H -0.03 0.85 0.49 -0.55 8.60 9.36 1r9tH1 GLU 126 HA -0.13 0.41 1.28 -0.75 4.29 5.10 1r9tH1 GLU 126 HB2 -0.10 -0.09 0.01 -0.04 2.09 1.86 1r9tH1 GLU 126 HB3 -0.03 0.04 0.18 -0.04 1.99 2.14 1r9tH1 GLU 126 HG2 -0.03 0.09 -0.07 -0.04 2.34 2.29 1r9tH1 GLU 126 HG3 -0.04 -0.09 -0.12 -0.04 2.34 2.04 1r9tH1 GLY 127 H -0.12 0.54 0.38 -0.55 8.43 8.69 1r9tH1 GLY 127 HA2 -0.01 0.20 0.24 -0.51 4.01 3.94 1r9tH1 GLY 127 HA3 -0.13 -0.04 0.46 -0.51 4.01 3.79 1r9tH1 ASN 128 H 0.24 0.05 0.13 -0.55 8.53 8.40 1r9tH1 ASN 128 HA -0.13 0.02 -2.57 -0.75 4.76 1.33 1r9tH1 ASN 128 HB2 0.03 0.27 0.45 -0.04 2.88 3.60 1r9tH1 ASN 128 HB3 0.10 -0.08 0.25 -0.04 2.79 3.03 1r9tH1 ASN 128 HD21 0.02 -0.02 -0.14 -0.04 7.03 6.85 1r9tH1 ASN 128 HD22 0.02 -0.09 -0.36 -0.04 7.74 7.28 1r9tH1 TYR 129 H -0.81 0.02 -0.02 -0.55 8.29 6.93 1r9tH1 TYR 129 HA 0.04 0.09 0.43 -0.75 4.56 4.37 1r9tH1 TYR 129 HB2 0.05 0.05 -0.25 -0.04 3.06 2.87 1r9tH1 TYR 129 HB3 0.04 0.05 -0.24 -0.04 2.98 2.79 1r9tH1 TYR 129 HD2 0.08 0.02 -0.01 -0.04 7.15 7.20 1r9tH1 TYR 129 HE2 0.10 0.05 0.07 -0.04 6.85 7.03 1r9tH1 ARG 130 H 0.10 0.09 0.08 -0.55 8.46 8.18 1r9tH1 ARG 130 HA 0.09 0.19 0.06 -0.75 4.34 3.92 1r9tH1 ARG 130 HB2 -0.39 -0.32 -0.06 -0.04 1.90 1.10 1r9tH1 ARG 130 HB3 -0.16 0.16 0.14 -0.04 1.80 1.91 1r9tH1 ARG 130 HG2 -0.28 0.11 -0.03 -0.04 1.67 1.42 1r9tH1 ARG 130 HG3 -0.29 -0.03 0.06 -0.04 1.67 1.37 1r9tH1 ARG 130 HD2 -0.36 -0.08 -0.11 -0.04 3.22 2.64 1r9tH1 ARG 130 HD3 -0.28 0.10 -0.17 -0.04 3.22 2.83 1r9tH1 ASN 131 H 0.08 0.43 -0.61 -0.55 8.53 7.88 1r9tH1 ASN 131 HA -0.00 0.24 0.62 -0.75 4.76 4.87 1r9tH1 ASN 131 HB2 0.06 0.00 0.20 -0.04 2.88 3.10 1r9tH1 ASN 131 HB3 0.03 -0.02 0.13 -0.04 2.79 2.88 1r9tH1 ASN 131 HD21 0.02 -0.11 -0.01 -0.04 7.03 6.89 1r9tH1 ASN 131 HD22 0.05 0.43 0.22 -0.04 7.74 8.39 1r9tH1 LEU 132 H 0.05 0.21 0.15 -0.55 8.37 8.23 1r9tH1 LEU 132 HA 0.02 0.08 0.23 -0.75 4.35 3.93 1r9tH1 LEU 132 HB2 0.05 0.05 0.15 -0.04 1.64 1.85 1r9tH1 LEU 132 HB3 0.03 0.03 0.13 -0.04 1.64 1.78 1r9tH1 LEU 132 HG 0.05 -0.04 0.15 -0.04 1.64 1.76 1r9tH1 LEU 132 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 1r9tH1 LEU 132 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 1r9tH1 ASN 133 H 0.05 0.32 -1.44 -0.55 8.53 6.91 1r9tH1 ASN 133 HA 0.09 0.17 0.49 -0.75 4.76 4.75 1r9tH1 ASN 133 HB2 0.12 -0.28 -0.17 -0.04 2.88 2.51 1r9tH1 ASN 133 HB3 0.16 0.17 -0.02 -0.04 2.79 3.06 1r9tH1 ASN 133 HD21 0.14 -0.03 0.02 -0.04 7.03 7.12 1r9tH1 ASN 133 HD22 0.19 0.29 0.34 -0.04 7.74 8.51 1r9tH1 ASN 134 H 0.07 0.43 -0.74 -0.55 8.53 7.75 1r9tH1 ASN 134 HA 0.17 -0.02 0.43 -0.75 4.76 4.60 1r9tH1 ASN 134 HB2 0.05 -0.13 -0.20 -0.04 2.88 2.56 1r9tH1 ASN 134 HB3 0.10 0.14 0.12 -0.04 2.79 3.11 1r9tH1 ASN 134 HD21 -0.23 -0.04 -0.13 -0.04 7.03 6.58 1r9tH1 ASN 134 HD22 -0.14 0.02 -0.11 -0.04 7.74 7.46 1r9tH1 LEU 135 H 0.13 0.11 -0.23 -0.55 8.37 7.83 1r9tH1 LEU 135 HA 0.02 0.12 0.13 -0.75 4.35 3.86 1r9tH1 LEU 135 HB2 0.08 0.03 0.01 -0.04 1.64 1.72 1r9tH1 LEU 135 HB3 0.05 -0.34 0.19 -0.04 1.64 1.50 1r9tH1 LEU 135 HG 0.03 0.06 -0.06 -0.04 1.64 1.63 1r9tH1 LEU 135 HD13 0.04 0.00 -0.03 -0.04 0.93 0.90 1r9tH1 LEU 135 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 1r9tH1 LYS 136 H 0.08 0.04 0.15 -0.55 8.42 8.14 1r9tH1 LYS 136 HA 0.24 0.18 -0.10 -0.75 4.32 3.88 1r9tH1 LYS 136 HB2 -0.08 0.01 0.07 -0.04 1.87 1.83 1r9tH1 LYS 136 HB3 -0.45 0.04 0.02 -0.04 1.79 1.36 1r9tH1 LYS 136 HG2 -0.26 0.08 -0.05 -0.04 1.46 1.19 1r9tH1 LYS 136 HG3 -0.09 -0.13 0.08 -0.04 1.46 1.28 1r9tH1 LYS 136 HD2 -0.08 0.01 -0.02 -0.04 1.69 1.57 1r9tH1 LYS 136 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.58 1r9tH1 LYS 136 HE2 -0.16 0.02 -0.01 -0.04 2.99 2.79 1r9tH1 LYS 136 HE3 -0.08 -0.00 -0.01 -0.04 2.99 2.86 1r9tH1 GLN 137 H 0.20 0.23 0.00 -0.55 8.47 8.36 1r9tH1 GLN 137 HA 0.12 0.09 0.13 -0.75 4.36 3.93 1r9tH1 GLN 137 HB2 0.09 -0.18 0.01 -0.04 2.15 2.03 1r9tH1 GLN 137 HB3 0.13 0.09 -0.33 -0.04 2.02 1.88 1r9tH1 GLN 137 HG2 0.11 -0.09 -0.07 -0.04 2.40 2.31 1r9tH1 GLN 137 HG3 0.08 0.04 -0.01 -0.04 2.39 2.45 1r9tH1 GLN 137 HE21 0.07 0.05 -0.02 -0.04 6.97 7.03 1r9tH1 GLN 137 HE22 0.08 0.01 -0.00 -0.04 7.69 7.74 1r9tH1 GLU 138 H 0.10 0.04 0.12 -0.55 8.60 8.31 1r9tH1 GLU 138 HA 0.03 -0.05 0.26 -0.75 4.29 3.78 1r9tH1 GLU 138 HB2 0.10 -0.09 0.16 -0.04 2.09 2.22 1r9tH1 GLU 138 HB3 0.15 0.06 -0.05 -0.04 1.99 2.11 1r9tH1 GLU 138 HG2 0.05 -0.02 0.09 -0.04 2.34 2.42 1r9tH1 GLU 138 HG3 0.07 -0.01 0.04 -0.04 2.34 2.40 1r9tH1 ASN 139 H 0.17 -0.06 0.04 -0.55 8.53 8.14 1r9tH1 ASN 139 HA 0.54 0.04 0.34 -0.75 4.76 4.92 1r9tH1 ASN 139 HB2 0.18 -0.10 0.01 -0.04 2.88 2.93 1r9tH1 ASN 139 HB3 0.26 0.03 0.13 -0.04 2.79 3.17 1r9tH1 ASN 139 HD21 0.11 0.06 0.04 -0.04 7.03 7.19 1r9tH1 ASN 139 HD22 0.12 -0.10 0.01 -0.04 7.74 7.73 1r9tH1 ALA 140 H 0.32 0.12 0.11 -0.55 8.40 8.41 1r9tH1 ALA 140 HA 0.20 0.11 -0.18 -0.75 4.34 3.71 1r9tH1 ALA 140 HB3 -0.12 0.03 -0.04 -0.04 1.41 1.24 1r9tH1 TYR 141 H 0.56 0.16 -0.15 -0.55 8.29 8.30 1r9tH1 TYR 141 HA 0.32 0.55 2.37 -0.75 4.56 7.06 1r9tH1 TYR 141 HB2 0.17 -0.07 0.10 -0.04 3.06 3.21 1r9tH1 TYR 141 HB3 0.21 0.01 0.37 -0.04 2.98 3.52 1r9tH1 TYR 141 HD2 0.20 -0.11 -0.14 -0.04 7.15 7.05 1r9tH1 TYR 141 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.71 1r9tH1 LEU 142 H 0.34 0.41 0.34 -0.55 8.37 8.91 1r9tH1 LEU 142 HA 0.10 0.26 0.40 -0.75 4.35 4.36 1r9tH1 LEU 142 HB2 0.00 0.12 0.26 -0.04 1.64 1.98 1r9tH1 LEU 142 HB3 -0.02 -0.07 -0.36 -0.04 1.64 1.15 1r9tH1 LEU 142 HG -0.19 -0.12 -0.35 -0.04 1.64 0.94 1r9tH1 LEU 142 HD13 -0.07 -0.13 0.01 -0.04 0.93 0.70 1r9tH1 LEU 142 HD23 -0.34 -0.01 -0.16 -0.04 0.89 0.34 1r9tH1 LEU 143 H -0.07 0.26 0.28 -0.55 8.37 8.30 1r9tH1 LEU 143 HA 0.01 0.35 1.32 -0.75 4.35 5.27 1r9tH1 LEU 143 HB2 -1.03 -0.09 -0.03 -0.04 1.64 0.45 1r9tH1 LEU 143 HB3 0.23 0.07 -0.13 -0.04 1.64 1.77 1r9tH1 LEU 143 HG 0.18 -0.19 -1.05 -0.04 1.64 0.53 1r9tH1 LEU 143 HD13 0.20 0.05 -0.18 -0.04 0.93 0.96 1r9tH1 LEU 143 HD23 0.32 0.02 -0.21 -0.04 0.89 0.97 1r9tH1 ILE 144 H 0.01 1.09 0.40 -0.55 8.25 9.19 1r9tH1 ILE 144 HA -0.17 0.37 1.48 -0.75 4.18 5.10 1r9tH1 ILE 144 HB 0.02 -0.02 0.10 -0.04 1.89 1.95 1r9tH1 ILE 144 HG12 -0.12 0.15 -0.63 -0.04 1.49 0.85 1r9tH1 ILE 144 HG13 -0.06 -0.19 -0.21 -0.04 1.21 0.72 1r9tH1 ILE 144 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.85 1r9tH1 ILE 144 HD13 -0.15 0.01 -0.20 -0.04 0.88 0.49 1r9tH1 ARG 145 H -0.06 0.45 0.28 -0.55 8.46 8.58 1r9tH1 ARG 145 HA -0.05 -0.02 0.61 -0.75 4.34 4.12 1r9tH1 ARG 145 HB2 0.16 0.03 0.12 -0.04 1.90 2.17 1r9tH1 ARG 145 HB3 0.21 0.00 -0.68 -0.04 1.80 1.30 1r9tH1 ARG 145 HG2 0.33 -0.03 -0.16 -0.04 1.67 1.78 1r9tH1 ARG 145 HG3 0.16 -0.04 -0.04 -0.04 1.67 1.71 1r9tH1 ARG 145 HD2 0.14 0.10 -0.09 -0.04 3.22 3.33 1r9tH1 ARG 145 HD3 0.26 -0.02 -0.17 -0.04 3.22 3.25 1r9tH1 ARG 146 H -0.07 0.16 0.16 -0.55 8.46 8.16 1r9tH1 ARG 146 HA 0.02 0.08 0.22 -0.75 4.34 3.91 1r9tH1 ARG 146 HB2 0.05 0.32 -0.58 -0.04 1.90 1.65 1r9tH1 ARG 146 HB3 0.04 0.03 -0.09 -0.04 1.80 1.74 1r9tH1 ARG 146 HG2 0.05 0.01 -0.01 -0.04 1.67 1.68 1r9tH1 ARG 146 HG3 0.09 -0.03 -0.19 -0.04 1.67 1.49 1r9tH1 ARG 146 HD2 0.04 -0.01 -0.06 -0.04 3.22 3.14 1r9tH1 ARG 146 HD3 0.03 0.02 -0.03 -0.04 3.22 3.20