============================================================================= 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 11 1.000 42.233 25.004 -8.348 -99.200 -91.000 HIS 14 0.900 42.285 19.162 -11.778 -99.200 -91.000 PHE 21 1.000 31.144 15.614 -9.124 -99.200 -91.000 TYR 48 0.840 30.083 27.000 0.618 -99.200 -91.000 TRP 49 1.040 36.612 33.910 -4.770 -99.200 -91.000 TRP6 49 1.020 38.840 33.324 -4.243 -99.200 -91.000 TYR 56 0.840 35.055 28.387 -17.115 -99.200 -91.000 PHE 61 1.000 24.847 24.790 -6.344 -99.200 -91.000 TYR 68 0.840 20.064 27.588 -7.063 -99.200 -91.000 PHE 74 1.000 39.104 33.039 -9.226 -99.200 -91.000 HIS 80 0.900 34.165 35.637 -8.655 -99.200 -91.000 TRP 90 1.040 22.197 27.562 -17.654 -99.200 -91.000 TRP6 90 1.020 22.145 26.291 -15.661 -99.200 -91.000 HIS 92 0.900 23.567 37.173 -14.711 -99.200 -91.000 PHE 104 1.000 20.966 32.956 -3.954 -99.200 -91.000 TYR 111 0.840 33.183 27.535 4.599 -99.200 -91.000 PHE 114 1.000 30.250 21.685 0.997 -99.200 -91.000 TYR 119 0.840 35.539 18.758 2.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1us8A1 MET 1 HA 0.15 -0.05 0.29 -0.75 4.52 4.16 1us8A1 MET 1 HB2 0.24 0.10 0.13 -0.04 2.15 2.58 1us8A1 MET 1 HB3 0.15 -0.04 0.07 -0.04 2.03 2.17 1us8A1 MET 1 HG2 0.12 -0.02 -0.09 -0.04 2.63 2.59 1us8A1 MET 1 HG3 0.12 -0.04 -0.40 -0.04 2.56 2.20 1us8A1 MET 1 HE3 -0.17 -0.01 -0.15 -0.04 2.10 1.73 1us8A1 LYS 2 H 0.20 0.52 0.29 -0.55 8.42 8.88 1us8A1 LYS 2 HA 0.08 0.11 0.63 -0.75 4.32 4.38 1us8A1 LYS 2 HB2 0.11 -0.10 -0.07 -0.04 1.87 1.76 1us8A1 LYS 2 HB3 0.10 0.08 -0.08 -0.04 1.79 1.86 1us8A1 LYS 2 HG2 0.07 0.01 0.13 -0.04 1.46 1.62 1us8A1 LYS 2 HG3 0.07 0.24 -0.18 -0.04 1.46 1.55 1us8A1 LYS 2 HD2 0.07 -0.01 -0.07 -0.04 1.69 1.64 1us8A1 LYS 2 HD3 0.06 -0.04 -0.01 -0.04 1.68 1.64 1us8A1 LYS 2 HE2 0.07 -0.05 -0.12 -0.04 2.99 2.85 1us8A1 LYS 2 HE3 0.05 -0.05 -0.06 -0.04 2.99 2.89 1us8A1 LEU 3 H 0.04 0.18 0.14 -0.55 8.37 8.18 1us8A1 LEU 3 HA 0.18 0.09 0.84 -0.75 4.35 4.71 1us8A1 LEU 3 HB2 -0.34 0.01 0.04 -0.04 1.64 1.31 1us8A1 LEU 3 HB3 -0.11 0.00 0.01 -0.04 1.64 1.50 1us8A1 LEU 3 HG -0.08 0.00 -0.03 -0.04 1.64 1.49 1us8A1 LEU 3 HD13 -0.38 -0.00 -0.07 -0.04 0.93 0.44 1us8A1 LEU 3 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 1us8A1 GLU 4 H 0.24 0.59 0.45 -0.55 8.60 9.34 1us8A1 GLU 4 HA 0.22 0.32 1.10 -0.75 4.29 5.17 1us8A1 GLU 4 HB2 0.17 0.02 0.04 -0.04 2.09 2.28 1us8A1 GLU 4 HB3 0.14 -0.03 0.02 -0.04 1.99 2.07 1us8A1 GLU 4 HG2 0.15 0.06 -0.39 -0.04 2.34 2.11 1us8A1 GLU 4 HG3 0.16 -0.04 -0.28 -0.04 2.34 2.14 1us8A1 ARG 5 H 0.24 0.40 0.42 -0.55 8.46 8.96 1us8A1 ARG 5 HA 0.11 0.27 0.80 -0.75 4.34 4.76 1us8A1 ARG 5 HB2 0.07 0.08 -0.24 -0.04 1.90 1.77 1us8A1 ARG 5 HB3 0.08 -0.07 -0.03 -0.04 1.80 1.73 1us8A1 ARG 5 HG2 0.00 0.03 0.03 -0.04 1.67 1.70 1us8A1 ARG 5 HG3 -0.01 -0.04 -0.10 -0.04 1.67 1.47 1us8A1 ARG 5 HD2 0.02 -0.02 -0.22 -0.04 3.22 2.97 1us8A1 ARG 5 HD3 0.01 -0.03 -0.15 -0.04 3.22 3.02 1us8A1 VAL 6 H 0.04 0.56 0.38 -0.55 8.24 8.67 1us8A1 VAL 6 HA 0.05 0.36 1.15 -0.75 4.13 4.94 1us8A1 VAL 6 HB 0.23 -0.02 -0.08 -0.04 2.12 2.21 1us8A1 VAL 6 HG13 0.15 0.00 -0.03 -0.04 0.97 1.05 1us8A1 VAL 6 HG23 -0.00 0.01 -0.14 -0.04 0.95 0.78 1us8A1 THR 7 H -0.02 0.68 0.41 -0.55 8.28 8.80 1us8A1 THR 7 HA 0.03 0.32 1.16 -0.75 4.39 5.14 1us8A1 THR 7 HB 0.09 -0.06 0.15 -0.04 4.32 4.46 1us8A1 THR 7 HG23 0.14 0.00 -0.16 -0.04 1.22 1.16 1us8A1 VAL 8 H 0.03 0.77 0.35 -0.55 8.24 8.84 1us8A1 VAL 8 HA -0.01 0.35 1.11 -0.75 4.13 4.83 1us8A1 VAL 8 HB -0.10 -0.11 0.08 -0.04 2.12 1.95 1us8A1 VAL 8 HG13 0.04 -0.00 -0.13 -0.04 0.97 0.84 1us8A1 VAL 8 HG23 -0.12 -0.00 -0.24 -0.04 0.95 0.54 1us8A1 LYS 9 H 0.14 0.74 0.31 -0.55 8.42 9.05 1us8A1 LYS 9 HA 0.13 0.10 0.61 -0.75 4.32 4.40 1us8A1 LYS 9 HB2 0.17 -0.03 0.15 -0.04 1.87 2.11 1us8A1 LYS 9 HB3 0.07 0.14 0.15 -0.04 1.79 2.11 1us8A1 LYS 9 HG2 0.08 -0.03 -0.10 -0.04 1.46 1.38 1us8A1 LYS 9 HG3 0.22 -0.08 -0.37 -0.04 1.46 1.19 1us8A1 LYS 9 HD2 -0.16 -0.00 -0.06 -0.04 1.69 1.43 1us8A1 LYS 9 HD3 -0.04 0.05 0.01 -0.04 1.68 1.66 1us8A1 LYS 9 HE2 0.01 -0.03 -0.09 -0.04 2.99 2.85 1us8A1 LYS 9 HE3 -0.00 -0.03 -0.13 -0.04 2.99 2.79 1us8A1 ASN 10 H 0.11 0.19 0.23 -0.55 8.53 8.52 1us8A1 ASN 10 HA 0.09 0.04 0.41 -0.75 4.76 4.54 1us8A1 ASN 10 HB2 0.09 0.28 -0.03 -0.04 2.88 3.17 1us8A1 ASN 10 HB3 0.06 -0.06 0.13 -0.04 2.79 2.88 1us8A1 ASN 10 HD21 0.02 -0.10 0.03 -0.04 7.03 6.94 1us8A1 ASN 10 HD22 0.05 0.38 0.01 -0.04 7.74 8.14 1us8A1 PHE 11 H 0.24 0.44 -0.12 -0.55 8.34 8.34 1us8A1 PHE 11 HA 0.01 0.14 0.84 -0.75 4.62 4.86 1us8A1 PHE 11 HB2 0.01 0.14 -0.15 -0.04 3.15 3.11 1us8A1 PHE 11 HB3 0.06 -0.09 -0.02 -0.04 3.06 2.97 1us8A1 PHE 11 HD2 -0.01 0.01 0.01 -0.04 7.28 7.24 1us8A1 PHE 11 HE2 -0.02 0.16 0.02 -0.04 7.38 7.50 1us8A1 PHE 11 HZ 0.02 -0.03 -0.12 -0.04 7.32 7.14 1us8A1 ARG 12 H -0.24 0.21 0.05 -0.55 8.46 7.92 1us8A1 ARG 12 HA -0.22 0.07 0.31 -0.75 4.34 3.75 1us8A1 ARG 12 HB2 -0.21 0.19 0.14 -0.04 1.90 1.98 1us8A1 ARG 12 HB3 -0.20 -0.08 0.21 -0.04 1.80 1.69 1us8A1 ARG 12 HG2 -1.46 0.01 -0.20 -0.04 1.67 -0.01 1us8A1 ARG 12 HG3 -0.55 -0.06 -0.05 -0.04 1.67 0.97 1us8A1 ARG 12 HD2 -0.21 -0.02 0.03 -0.04 3.22 2.98 1us8A1 ARG 12 HD3 -0.32 0.06 0.03 -0.04 3.22 2.95 1us8A1 SER 13 H -0.15 0.04 0.17 -0.55 8.46 7.97 1us8A1 SER 13 HA -0.09 0.18 0.53 -0.75 4.49 4.36 1us8A1 SER 13 HB2 -0.13 0.06 0.12 -0.04 3.95 3.96 1us8A1 SER 13 HB3 -0.12 -0.03 0.05 -0.04 3.93 3.79 1us8A1 HIS 14 H 0.05 0.49 -0.37 -0.55 8.41 8.03 1us8A1 HIS 14 HA 0.05 0.09 0.68 -0.75 4.63 4.69 1us8A1 HIS 14 HB2 0.17 0.07 0.04 -0.04 3.26 3.50 1us8A1 HIS 14 HB3 0.10 0.02 -0.10 -0.04 3.20 3.18 1us8A1 HIS 14 HD2 0.15 0.10 -0.03 -0.04 6.97 7.15 1us8A1 HIS 14 HE1 0.08 0.01 -0.11 -0.04 7.75 7.68 1us8A1 SER 15 H 0.08 0.13 0.18 -0.55 8.46 8.30 1us8A1 SER 15 HA 0.07 0.11 0.87 -0.75 4.49 4.79 1us8A1 SER 15 HB2 0.03 0.04 0.08 -0.04 3.95 4.06 1us8A1 SER 15 HB3 0.02 0.05 0.04 -0.04 3.93 4.00 1us8A1 ASP 16 H 0.08 0.02 0.04 -0.55 8.40 8.00 1us8A1 ASP 16 HA 0.08 0.21 0.64 -0.75 4.63 4.80 1us8A1 ASP 16 HB2 0.03 0.11 -0.11 -0.04 2.71 2.70 1us8A1 ASP 16 HB3 0.03 -0.05 0.13 -0.04 2.70 2.77 1us8A1 THR 17 H 0.10 0.88 0.30 -0.55 8.28 9.01 1us8A1 THR 17 HA 0.07 0.18 1.01 -0.75 4.39 4.89 1us8A1 THR 17 HB 0.07 0.00 0.14 -0.04 4.32 4.49 1us8A1 THR 17 HG23 0.06 0.00 -0.19 -0.04 1.22 1.06 1us8A1 VAL 18 H 0.02 0.26 0.22 -0.55 8.24 8.19 1us8A1 VAL 18 HA 0.00 0.35 1.14 -0.75 4.13 4.86 1us8A1 VAL 18 HB 0.00 -0.03 0.12 -0.04 2.12 2.17 1us8A1 VAL 18 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.76 1us8A1 VAL 18 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.75 1us8A1 VAL 19 H -0.07 0.67 0.33 -0.55 8.24 8.63 1us8A1 VAL 19 HA -0.16 0.17 1.04 -0.75 4.13 4.43 1us8A1 VAL 19 HB -0.22 -0.04 0.06 -0.04 2.12 1.88 1us8A1 VAL 19 HG13 -0.58 0.01 -0.17 -0.04 0.97 0.19 1us8A1 VAL 19 HG23 -0.03 -0.02 -0.21 -0.04 0.95 0.65 1us8A1 GLU 20 H -0.22 0.16 0.17 -0.55 8.60 8.16 1us8A1 GLU 20 HA -0.16 0.24 1.01 -0.75 4.29 4.63 1us8A1 GLU 20 HB2 -0.06 -0.05 0.04 -0.04 2.09 1.98 1us8A1 GLU 20 HB3 -0.08 -0.06 0.09 -0.04 1.99 1.90 1us8A1 GLU 20 HG2 0.00 0.04 -0.18 -0.04 2.34 2.16 1us8A1 GLU 20 HG3 0.02 0.17 0.15 -0.04 2.34 2.63 1us8A1 PHE 21 H 0.09 0.76 0.22 -0.55 8.34 8.85 1us8A1 PHE 21 HA 0.04 0.07 0.86 -0.75 4.62 4.85 1us8A1 PHE 21 HB2 0.07 0.16 -0.21 -0.04 3.15 3.12 1us8A1 PHE 21 HB3 0.06 0.04 -0.01 -0.04 3.06 3.11 1us8A1 PHE 21 HD2 0.06 -0.02 -0.31 -0.04 7.28 6.96 1us8A1 PHE 21 HE2 0.05 -0.03 -0.17 -0.04 7.38 7.19 1us8A1 PHE 21 HZ 0.04 -0.04 -0.15 -0.04 7.32 7.13 1us8A1 LYS 22 H 0.16 0.12 0.08 -0.55 8.42 8.22 1us8A1 LYS 22 HA 0.10 0.21 0.93 -0.75 4.32 4.81 1us8A1 LYS 22 HB2 0.06 0.06 -0.00 -0.04 1.87 1.95 1us8A1 LYS 22 HB3 0.05 -0.13 0.16 -0.04 1.79 1.83 1us8A1 LYS 22 HG2 0.05 0.05 -0.13 -0.04 1.46 1.39 1us8A1 LYS 22 HG3 0.04 -0.06 -0.45 -0.04 1.46 0.95 1us8A1 LYS 22 HD2 0.03 0.01 -0.05 -0.04 1.69 1.63 1us8A1 LYS 22 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.63 1us8A1 LYS 22 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1us8A1 LYS 22 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 1us8A1 GLU 23 H 0.06 0.05 0.13 -0.55 8.60 8.29 1us8A1 GLU 23 HA 0.06 0.12 0.51 -0.75 4.29 4.22 1us8A1 GLU 23 HB2 0.04 -0.02 0.04 -0.04 2.09 2.11 1us8A1 GLU 23 HB3 0.04 -0.02 0.10 -0.04 1.99 2.07 1us8A1 GLU 23 HG2 0.05 -0.03 0.09 -0.04 2.34 2.40 1us8A1 GLU 23 HG3 0.04 0.00 0.03 -0.04 2.34 2.37 1us8A1 GLY 24 H 0.04 0.09 0.16 -0.55 8.43 8.18 1us8A1 GLY 24 HA2 0.03 0.00 0.33 -0.51 4.01 3.86 1us8A1 GLY 24 HA3 0.03 0.08 0.51 -0.51 4.01 4.12 1us8A1 ILE 25 H 0.03 0.10 0.14 -0.55 8.25 7.96 1us8A1 ILE 25 HA 0.04 0.12 0.63 -0.75 4.18 4.21 1us8A1 ILE 25 HB 0.02 -0.02 0.16 -0.04 1.89 2.01 1us8A1 ILE 25 HG12 0.02 0.06 -0.03 -0.04 1.49 1.50 1us8A1 ILE 25 HG13 0.02 -0.07 0.04 -0.04 1.21 1.16 1us8A1 ILE 25 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.71 1us8A1 ILE 25 HD13 0.01 0.00 0.00 -0.04 0.88 0.86 1us8A1 ASN 26 H 0.07 0.24 0.16 -0.55 8.53 8.45 1us8A1 ASN 26 HA 0.07 0.12 0.74 -0.75 4.76 4.94 1us8A1 ASN 26 HB2 0.16 -0.00 0.18 -0.04 2.88 3.18 1us8A1 ASN 26 HB3 0.20 0.01 0.00 -0.04 2.79 2.96 1us8A1 ASN 26 HD21 0.12 0.63 -0.12 -0.04 7.03 7.61 1us8A1 ASN 26 HD22 0.10 0.01 0.01 -0.04 7.74 7.81 1us8A1 LEU 27 H 0.05 0.22 0.09 -0.55 8.37 8.18 1us8A1 LEU 27 HA 0.05 0.15 0.85 -0.75 4.35 4.65 1us8A1 LEU 27 HB2 0.03 0.02 -0.05 -0.04 1.64 1.60 1us8A1 LEU 27 HB3 0.03 0.01 0.11 -0.04 1.64 1.75 1us8A1 LEU 27 HG 0.03 -0.06 -0.40 -0.04 1.64 1.17 1us8A1 LEU 27 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.85 1us8A1 LEU 27 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 1us8A1 ILE 28 H 0.06 0.23 0.10 -0.55 8.25 8.09 1us8A1 ILE 28 HA 0.05 0.18 0.90 -0.75 4.18 4.56 1us8A1 ILE 28 HB 0.09 -0.02 0.15 -0.04 1.89 2.06 1us8A1 ILE 28 HG12 0.10 0.06 -0.12 -0.04 1.49 1.48 1us8A1 ILE 28 HG13 0.13 -0.00 -0.34 -0.04 1.21 0.96 1us8A1 ILE 28 HG23 0.08 -0.01 -0.14 -0.04 0.93 0.82 1us8A1 ILE 28 HD13 0.25 0.00 -0.07 -0.04 0.88 1.02 1us8A1 ILE 29 H 0.04 0.22 0.08 -0.55 8.25 8.04 1us8A1 ILE 29 HA 0.03 0.15 0.80 -0.75 4.18 4.40 1us8A1 ILE 29 HB 0.02 0.01 0.07 -0.04 1.89 1.96 1us8A1 ILE 29 HG12 0.02 0.02 -0.09 -0.04 1.49 1.40 1us8A1 ILE 29 HG13 0.03 -0.02 -0.17 -0.04 1.21 1.01 1us8A1 ILE 29 HG23 0.02 -0.00 -0.09 -0.04 0.93 0.81 1us8A1 ILE 29 HD13 0.02 0.01 -0.03 -0.04 0.88 0.84 1us8A1 GLY 30 H 0.03 0.31 0.21 -0.55 8.43 8.43 1us8A1 GLY 30 HA2 0.02 0.08 0.46 -0.51 4.01 4.06 1us8A1 GLY 30 HA3 0.03 -0.01 0.32 -0.51 4.01 3.85 1us8A1 GLN 31 H 0.01 0.15 0.15 -0.55 8.47 8.23 1us8A1 GLN 31 HA 0.01 0.19 0.77 -0.75 4.36 4.58 1us8A1 GLN 31 HB2 0.00 0.07 0.05 -0.04 2.15 2.24 1us8A1 GLN 31 HB3 0.01 -0.02 0.18 -0.04 2.02 2.14 1us8A1 GLN 31 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 1us8A1 GLN 31 HG3 0.01 0.06 0.03 -0.04 2.39 2.44 1us8A1 GLN 31 HE21 0.01 0.04 -0.10 -0.04 6.97 6.88 1us8A1 GLN 31 HE22 0.01 -0.03 -0.16 -0.04 7.69 7.47 1us8A1 ASN 32 H 0.01 0.17 0.16 -0.55 8.53 8.32 1us8A1 ASN 32 HA 0.01 -0.03 0.46 -0.75 4.76 4.45 1us8A1 ASN 32 HB2 0.00 0.06 0.11 -0.04 2.88 3.01 1us8A1 ASN 32 HB3 0.01 0.02 0.08 -0.04 2.79 2.86 1us8A1 ASN 32 HD21 0.01 0.05 0.07 -0.04 7.03 7.12 1us8A1 ASN 32 HD22 0.00 0.02 0.10 -0.04 7.74 7.82 1us8A1 GLY 33 H 0.01 0.06 0.22 -0.55 8.43 8.17 1us8A1 GLY 33 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.82 1us8A1 GLY 33 HA3 -0.01 0.19 0.46 -0.51 4.01 4.13 1us8A1 SER 34 H 0.00 0.33 -0.24 -0.55 8.46 8.01 1us8A1 SER 34 HA -0.02 0.20 0.50 -0.75 4.49 4.41 1us8A1 SER 34 HB2 0.01 0.07 0.11 -0.04 3.95 4.09 1us8A1 SER 34 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 1us8A1 GLY 35 H 0.01 -0.09 -0.08 -0.55 8.43 7.72 1us8A1 GLY 35 HA2 -0.03 -0.06 0.24 -0.51 4.01 3.65 1us8A1 GLY 35 HA3 -0.19 0.38 0.78 -0.51 4.01 4.47 1us8A1 LYS 36 H 0.07 0.10 -0.07 -0.55 8.42 7.97 1us8A1 LYS 36 HA 0.15 0.18 0.32 -0.75 4.32 4.21 1us8A1 LYS 36 HB2 0.09 0.13 -0.07 -0.04 1.87 1.97 1us8A1 LYS 36 HB3 0.07 0.08 -0.08 -0.04 1.79 1.81 1us8A1 LYS 36 HG2 0.05 -0.16 0.01 -0.04 1.46 1.32 1us8A1 LYS 36 HG3 0.07 0.01 -0.15 -0.04 1.46 1.34 1us8A1 LYS 36 HD2 0.05 0.09 -0.07 -0.04 1.69 1.72 1us8A1 LYS 36 HD3 0.04 0.00 -0.12 -0.04 1.68 1.56 1us8A1 LYS 36 HE2 0.03 -0.07 -0.30 -0.04 2.99 2.61 1us8A1 LYS 36 HE3 0.04 -0.07 -0.08 -0.04 2.99 2.84 1us8A1 SER 37 H 0.09 -0.04 -0.16 -0.55 8.46 7.81 1us8A1 SER 37 HA 0.12 0.19 0.44 -0.75 4.49 4.49 1us8A1 SER 37 HB2 0.07 0.04 0.07 -0.04 3.95 4.09 1us8A1 SER 37 HB3 0.07 -0.08 0.07 -0.04 3.93 3.94 1us8A1 SER 38 H 0.16 0.01 -0.20 -0.55 8.46 7.88 1us8A1 SER 38 HA 0.23 0.08 0.42 -0.75 4.49 4.46 1us8A1 SER 38 HB2 0.13 0.09 0.00 -0.04 3.95 4.13 1us8A1 SER 38 HB3 0.03 -0.02 0.07 -0.04 3.93 3.97 1us8A1 LEU 39 H 0.26 0.33 -0.51 -0.55 8.37 7.91 1us8A1 LEU 39 HA -0.05 0.06 0.39 -0.75 4.35 4.00 1us8A1 LEU 39 HB2 0.11 0.05 0.03 -0.04 1.64 1.79 1us8A1 LEU 39 HB3 0.16 0.18 0.09 -0.04 1.64 2.03 1us8A1 LEU 39 HG 0.15 -0.01 -0.33 -0.04 1.64 1.41 1us8A1 LEU 39 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.77 1us8A1 LEU 39 HD23 0.15 0.01 -0.09 -0.04 0.89 0.92 1us8A1 LEU 40 H 0.16 0.33 -0.18 -0.55 8.37 8.13 1us8A1 LEU 40 HA 0.14 0.08 0.46 -0.75 4.35 4.28 1us8A1 LEU 40 HB2 0.18 0.09 0.17 -0.04 1.64 2.04 1us8A1 LEU 40 HB3 0.26 -0.01 -0.04 -0.04 1.64 1.80 1us8A1 LEU 40 HG 0.21 0.01 0.03 -0.04 1.64 1.84 1us8A1 LEU 40 HD13 0.15 0.03 -0.04 -0.04 0.93 1.03 1us8A1 LEU 40 HD23 0.15 -0.00 0.01 -0.04 0.89 1.01 1us8A1 ASP 41 H 0.19 0.28 -0.30 -0.55 8.40 8.02 1us8A1 ASP 41 HA 0.12 0.04 0.39 -0.75 4.63 4.43 1us8A1 ASP 41 HB2 0.36 0.07 0.13 -0.04 2.71 3.23 1us8A1 ASP 41 HB3 0.30 0.02 -0.04 -0.04 2.70 2.93 1us8A1 ALA 42 H 0.11 0.51 -0.26 -0.55 8.40 8.22 1us8A1 ALA 42 HA -0.54 0.02 0.36 -0.75 4.34 3.43 1us8A1 ALA 42 HB3 -0.29 0.05 0.06 -0.04 1.41 1.19 1us8A1 ILE 43 H 0.00 0.38 -0.37 -0.55 8.25 7.72 1us8A1 ILE 43 HA -0.06 0.04 0.39 -0.75 4.18 3.79 1us8A1 ILE 43 HB 0.05 0.13 0.11 -0.04 1.89 2.14 1us8A1 ILE 43 HG12 0.05 -0.04 -0.04 -0.04 1.49 1.41 1us8A1 ILE 43 HG13 0.06 0.22 0.03 -0.04 1.21 1.48 1us8A1 ILE 43 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.66 1us8A1 ILE 43 HD13 0.07 -0.02 -0.09 -0.04 0.88 0.80 1us8A1 LEU 44 H 0.01 0.46 -0.20 -0.55 8.37 8.09 1us8A1 LEU 44 HA -0.04 0.03 0.35 -0.75 4.35 3.93 1us8A1 LEU 44 HB2 0.04 0.09 0.11 -0.04 1.64 1.84 1us8A1 LEU 44 HB3 0.07 -0.03 -0.12 -0.04 1.64 1.51 1us8A1 LEU 44 HG -0.02 0.09 -0.01 -0.04 1.64 1.66 1us8A1 LEU 44 HD13 -0.19 -0.03 -0.09 -0.04 0.93 0.58 1us8A1 LEU 44 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.79 1us8A1 VAL 45 H -0.02 0.55 -0.27 -0.55 8.24 7.95 1us8A1 VAL 45 HA 0.20 -0.01 0.31 -0.75 4.13 3.88 1us8A1 VAL 45 HB -0.18 0.08 0.11 -0.04 2.12 2.09 1us8A1 VAL 45 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.66 1us8A1 VAL 45 HG23 0.09 0.01 -0.05 -0.04 0.95 0.96 1us8A1 GLY 46 H -0.09 0.64 -0.19 -0.55 8.43 8.23 1us8A1 GLY 46 HA2 -0.06 -0.02 0.26 -0.51 4.01 3.67 1us8A1 GLY 46 HA3 -0.11 0.00 0.24 -0.51 4.01 3.63 1us8A1 LEU 47 H -0.21 0.50 -0.26 -0.55 8.37 7.85 1us8A1 LEU 47 HA -0.40 0.05 0.48 -0.75 4.35 3.73 1us8A1 LEU 47 HB2 -0.61 0.01 0.08 -0.04 1.64 1.08 1us8A1 LEU 47 HB3 -1.40 -0.02 -0.09 -0.04 1.64 0.10 1us8A1 LEU 47 HG -0.42 0.01 -0.05 -0.04 1.64 1.14 1us8A1 LEU 47 HD13 -0.62 -0.02 -0.12 -0.04 0.93 0.12 1us8A1 LEU 47 HD23 -0.96 -0.01 -0.09 -0.04 0.89 -0.21 1us8A1 TYR 48 H -0.10 0.61 -0.08 -0.55 8.29 8.18 1us8A1 TYR 48 HA -0.11 0.28 0.95 -0.75 4.56 4.93 1us8A1 TYR 48 HB2 -0.15 0.04 0.00 -0.04 3.06 2.91 1us8A1 TYR 48 HB3 -0.36 -0.06 0.07 -0.04 2.98 2.59 1us8A1 TYR 48 HD2 -0.19 0.02 -0.06 -0.04 7.15 6.88 1us8A1 TYR 48 HE2 -0.78 0.07 -0.11 -0.04 6.85 5.98 1us8A1 TRP 49 H 0.19 0.45 -0.19 -0.55 7.97 7.86 1us8A1 TRP 49 HA -0.03 -0.16 0.35 -0.75 4.62 4.01 1us8A1 TRP 49 HB2 0.05 0.12 0.10 -0.04 3.23 3.46 1us8A1 TRP 49 HB3 -0.03 0.02 -0.00 -0.04 3.23 3.18 1us8A1 TRP 49 HD1 -0.37 -0.02 -0.21 -0.04 7.22 6.58 1us8A1 TRP 49 HE1 0.16 -0.06 -0.05 -0.04 10.20 10.21 1us8A1 TRP 49 HE3 0.00 0.03 0.04 -0.04 7.59 7.62 1us8A1 TRP 49 HZ2 0.19 -0.02 -0.01 -0.04 7.44 7.57 1us8A1 TRP 49 HZ3 -0.07 0.04 0.07 -0.04 7.13 7.13 1us8A1 TRP 49 HH2 -0.03 -0.01 0.02 -0.04 7.19 7.13 1us8A1 PRO 50 HA -2.28 -0.03 0.43 -0.51 4.44 2.05 1us8A1 PRO 50 HB2 -0.85 0.01 -0.03 -0.04 2.28 1.37 1us8A1 PRO 50 HB3 -1.21 -0.02 0.06 -0.04 2.02 0.80 1us8A1 PRO 50 HG2 -0.38 0.03 0.12 -0.04 2.03 1.76 1us8A1 PRO 50 HG3 -0.32 -0.05 0.04 -0.04 2.03 1.66 1us8A1 PRO 50 HD2 -0.23 0.13 0.38 -0.04 3.68 3.92 1us8A1 PRO 50 HD3 -0.28 0.00 0.02 -0.04 3.65 3.34 1us8A1 LEU 51 H -0.89 0.29 0.20 -0.55 8.37 7.43 1us8A1 LEU 51 HA -0.30 0.08 0.46 -0.75 4.35 3.84 1us8A1 LEU 51 HB2 -0.23 -0.05 0.04 -0.04 1.64 1.36 1us8A1 LEU 51 HB3 -0.28 0.34 -0.33 -0.04 1.64 1.33 1us8A1 LEU 51 HG 0.01 -0.08 -0.59 -0.04 1.64 0.94 1us8A1 LEU 51 HD13 -0.00 0.00 -0.23 -0.04 0.93 0.66 1us8A1 LEU 51 HD23 0.13 -0.01 -0.41 -0.04 0.89 0.56 1us8A1 ARG 52 H -0.10 0.20 0.08 -0.55 8.46 8.09 1us8A1 ARG 52 HA 0.01 0.18 0.95 -0.75 4.34 4.72 1us8A1 ARG 52 HB2 -0.02 -0.00 0.14 -0.04 1.90 1.97 1us8A1 ARG 52 HB3 0.00 0.01 0.01 -0.04 1.80 1.78 1us8A1 ARG 52 HG2 -0.10 -0.03 -0.09 -0.04 1.67 1.40 1us8A1 ARG 52 HG3 -0.04 0.02 -0.03 -0.04 1.67 1.57 1us8A1 ARG 52 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.14 1us8A1 ARG 52 HD3 -0.10 0.12 -0.35 -0.04 3.22 2.85 1us8A1 ILE 53 H 0.10 0.36 0.01 -0.55 8.25 8.16 1us8A1 ILE 53 HA 0.07 0.18 0.41 -0.75 4.18 4.08 1us8A1 ILE 53 HB 0.08 0.10 -0.28 -0.04 1.89 1.75 1us8A1 ILE 53 HG12 0.11 -0.05 -0.00 -0.04 1.49 1.51 1us8A1 ILE 53 HG13 0.08 0.02 0.01 -0.04 1.21 1.28 1us8A1 ILE 53 HG23 0.14 0.02 -0.14 -0.04 0.93 0.91 1us8A1 ILE 53 HD13 0.09 0.01 -0.05 -0.04 0.88 0.88 1us8A1 ASP 68 HA 0.05 0.08 0.38 -0.75 4.63 4.39 1us8A1 ASP 68 HB2 0.01 -0.06 0.08 -0.04 2.71 2.70 1us8A1 ASP 68 HB3 0.03 -0.01 -0.11 -0.04 2.70 2.56 1us8A1 THR 69 H 0.11 0.30 0.32 -0.55 8.28 8.46 1us8A1 THR 69 HA 0.13 0.36 0.83 -0.75 4.39 4.95 1us8A1 THR 69 HB 0.17 -0.15 0.12 -0.04 4.32 4.43 1us8A1 THR 69 HG23 0.10 -0.03 -0.25 -0.04 1.22 1.00 1us8A1 TYR 70 H 0.18 0.61 0.35 -0.55 8.29 8.87 1us8A1 TYR 70 HA -0.04 0.29 1.11 -0.75 4.56 5.17 1us8A1 TYR 70 HB2 -0.03 0.03 -0.14 -0.04 3.06 2.88 1us8A1 TYR 70 HB3 -0.01 -0.04 0.10 -0.04 2.98 2.99 1us8A1 TYR 70 HD2 -0.06 -0.03 -0.18 -0.04 7.15 6.83 1us8A1 TYR 70 HE2 -0.07 -0.04 -0.15 -0.04 6.85 6.55 1us8A1 ILE 71 H -0.48 0.75 0.36 -0.55 8.25 8.33 1us8A1 ILE 71 HA -0.27 0.31 1.10 -0.75 4.18 4.57 1us8A1 ILE 71 HB -0.20 -0.03 0.11 -0.04 1.89 1.72 1us8A1 ILE 71 HG12 -0.28 -0.01 0.01 -0.04 1.49 1.17 1us8A1 ILE 71 HG13 -0.18 -0.05 -0.52 -0.04 1.21 0.41 1us8A1 ILE 71 HG23 -0.19 0.02 -0.14 -0.04 0.93 0.58 1us8A1 ILE 71 HD13 -0.46 0.01 -0.07 -0.04 0.88 0.32 1us8A1 ASP 72 H -0.27 0.60 0.35 -0.55 8.40 8.54 1us8A1 ASP 72 HA -0.30 0.29 1.14 -0.75 4.63 5.00 1us8A1 ASP 72 HB2 -0.43 -0.00 -0.05 -0.04 2.71 2.18 1us8A1 ASP 72 HB3 -0.08 -0.07 0.16 -0.04 2.70 2.67 1us8A1 LEU 73 H -0.11 0.80 0.39 -0.55 8.37 8.91 1us8A1 LEU 73 HA 0.02 0.26 1.28 -0.75 4.35 5.16 1us8A1 LEU 73 HB2 -0.03 -0.04 -0.05 -0.04 1.64 1.48 1us8A1 LEU 73 HB3 -0.00 0.03 0.12 -0.04 1.64 1.75 1us8A1 LEU 73 HG 0.21 -0.03 -0.40 -0.04 1.64 1.39 1us8A1 LEU 73 HD13 0.09 0.03 -0.00 -0.04 0.93 1.00 1us8A1 LEU 73 HD23 -0.15 0.00 -0.11 -0.04 0.89 0.59 1us8A1 ILE 74 H 0.11 0.73 0.45 -0.55 8.25 9.00 1us8A1 ILE 74 HA 0.05 0.35 1.25 -0.75 4.18 5.07 1us8A1 ILE 74 HB 0.11 -0.11 0.22 -0.04 1.89 2.07 1us8A1 ILE 74 HG12 -0.26 0.05 -0.07 -0.04 1.49 1.18 1us8A1 ILE 74 HG13 -0.09 -0.07 -0.27 -0.04 1.21 0.74 1us8A1 ILE 74 HG23 0.21 0.02 -0.08 -0.04 0.93 1.04 1us8A1 ILE 74 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 1us8A1 PHE 75 H -0.04 0.60 0.35 -0.55 8.34 8.70 1us8A1 PHE 75 HA 0.11 0.05 0.96 -0.75 4.62 4.98 1us8A1 PHE 75 HB2 0.08 0.12 0.09 -0.04 3.15 3.40 1us8A1 PHE 75 HB3 0.05 -0.06 -0.11 -0.04 3.06 2.90 1us8A1 PHE 75 HD2 0.07 0.02 -0.30 -0.04 7.28 7.03 1us8A1 PHE 75 HE2 -0.03 0.02 -0.16 -0.04 7.38 7.16 1us8A1 PHE 75 HZ -0.15 0.02 -0.11 -0.04 7.32 7.04 1us8A1 GLU 76 H 0.29 0.89 0.42 -0.55 8.60 9.65 1us8A1 GLU 76 HA 0.05 0.25 1.05 -0.75 4.29 4.88 1us8A1 GLU 76 HB2 0.09 -0.01 -0.10 -0.04 2.09 2.03 1us8A1 GLU 76 HB3 0.13 0.00 0.08 -0.04 1.99 2.16 1us8A1 GLU 76 HG2 0.08 -0.09 -0.31 -0.04 2.34 1.98 1us8A1 GLU 76 HG3 0.03 0.03 -0.25 -0.04 2.34 2.10 1us8A1 LYS 77 H 0.14 0.72 0.24 -0.55 8.42 8.96 1us8A1 LYS 77 HA 0.20 0.11 0.77 -0.75 4.32 4.66 1us8A1 LYS 77 HB2 0.48 -0.03 -0.26 -0.04 1.87 2.01 1us8A1 LYS 77 HB3 0.44 0.01 0.03 -0.04 1.79 2.23 1us8A1 LYS 77 HG2 0.23 0.05 0.07 -0.04 1.46 1.77 1us8A1 LYS 77 HG3 0.24 0.01 -0.10 -0.04 1.46 1.57 1us8A1 LYS 77 HD2 0.16 -0.02 -0.12 -0.04 1.69 1.67 1us8A1 LYS 77 HD3 0.14 -0.10 -0.01 -0.04 1.68 1.68 1us8A1 LYS 77 HE2 0.11 -0.02 0.03 -0.04 2.99 3.06 1us8A1 LYS 77 HE3 0.09 0.19 -0.04 -0.04 2.99 3.18 1us8A1 ASP 78 H 0.11 0.23 0.13 -0.55 8.40 8.33 1us8A1 ASP 78 HA 0.07 0.05 0.35 -0.75 4.63 4.34 1us8A1 ASP 78 HB2 0.12 0.13 -0.13 -0.04 2.71 2.79 1us8A1 ASP 78 HB3 0.07 -0.00 0.23 -0.04 2.70 2.96 1us8A1 GLY 79 H 0.05 0.05 -0.29 -0.55 8.43 7.69 1us8A1 GLY 79 HA2 0.01 -0.03 0.26 -0.51 4.01 3.74 1us8A1 GLY 79 HA3 0.01 0.13 0.52 -0.51 4.01 4.15 1us8A1 THR 80 H 0.01 0.61 -0.38 -0.55 8.28 7.97 1us8A1 THR 80 HA -0.17 0.16 0.98 -0.75 4.39 4.61 1us8A1 THR 80 HB -0.19 0.10 0.10 -0.04 4.32 4.30 1us8A1 THR 80 HG23 -0.70 -0.01 -0.14 -0.04 1.22 0.33 1us8A1 LYS 81 H -0.26 0.19 0.22 -0.55 8.42 8.01 1us8A1 LYS 81 HA -0.12 0.19 0.89 -0.75 4.32 4.54 1us8A1 LYS 81 HB2 -0.10 -0.00 0.06 -0.04 1.87 1.78 1us8A1 LYS 81 HB3 -0.22 -0.09 0.19 -0.04 1.79 1.62 1us8A1 LYS 81 HG2 0.30 0.05 -0.15 -0.04 1.46 1.61 1us8A1 LYS 81 HG3 0.08 0.05 -0.04 -0.04 1.46 1.50 1us8A1 LYS 81 HD2 -0.07 -0.03 -0.08 -0.04 1.69 1.48 1us8A1 LYS 81 HD3 0.18 -0.01 -0.09 -0.04 1.68 1.72 1us8A1 LYS 81 HE2 -0.07 -0.00 -0.04 -0.04 2.99 2.83 1us8A1 LYS 81 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1us8A1 TYR 82 H -0.21 0.78 0.48 -0.55 8.29 8.79 1us8A1 TYR 82 HA 0.03 0.27 1.15 -0.75 4.56 5.26 1us8A1 TYR 82 HB2 -1.58 -0.02 0.04 -0.04 3.06 1.46 1us8A1 TYR 82 HB3 -0.44 -0.01 0.04 -0.04 2.98 2.53 1us8A1 TYR 82 HD2 -0.18 0.04 -0.10 -0.04 7.15 6.87 1us8A1 TYR 82 HE2 0.09 0.02 -0.06 -0.04 6.85 6.86 1us8A1 ARG 83 H 0.10 0.57 0.34 -0.55 8.46 8.91 1us8A1 ARG 83 HA -0.10 0.35 1.05 -0.75 4.34 4.89 1us8A1 ARG 83 HB2 -1.04 0.01 -0.24 -0.04 1.90 0.60 1us8A1 ARG 83 HB3 -0.63 -0.10 -0.02 -0.04 1.80 1.01 1us8A1 ARG 83 HG2 -0.41 -0.03 -0.38 -0.04 1.67 0.81 1us8A1 ARG 83 HG3 -0.42 0.06 -0.16 -0.04 1.67 1.12 1us8A1 ARG 83 HD2 -2.03 -0.00 -0.17 -0.04 3.22 0.98 1us8A1 ARG 83 HD3 -1.18 -0.05 -0.17 -0.04 3.22 1.78 1us8A1 ILE 84 H 0.01 0.64 0.39 -0.55 8.25 8.74 1us8A1 ILE 84 HA -0.03 0.27 1.27 -0.75 4.18 4.94 1us8A1 ILE 84 HB 0.02 -0.05 0.15 -0.04 1.89 1.96 1us8A1 ILE 84 HG12 0.08 -0.04 0.01 -0.04 1.49 1.50 1us8A1 ILE 84 HG13 0.27 -0.14 -0.18 -0.04 1.21 1.12 1us8A1 ILE 84 HG23 -0.01 0.06 -0.05 -0.04 0.93 0.89 1us8A1 ILE 84 HD13 0.04 0.02 -0.01 -0.04 0.88 0.89 1us8A1 THR 85 H -0.08 0.71 0.41 -0.55 8.28 8.77 1us8A1 THR 85 HA -0.26 0.28 1.22 -0.75 4.39 4.87 1us8A1 THR 85 HB -0.11 -0.07 0.09 -0.04 4.32 4.19 1us8A1 THR 85 HG23 -0.17 -0.00 -0.13 -0.04 1.22 0.87 1us8A1 ARG 86 H -0.36 0.79 0.43 -0.55 8.46 8.77 1us8A1 ARG 86 HA -0.40 0.33 1.15 -0.75 4.34 4.67 1us8A1 ARG 86 HB2 -0.20 -0.05 0.07 -0.04 1.90 1.69 1us8A1 ARG 86 HB3 -0.60 -0.02 0.02 -0.04 1.80 1.16 1us8A1 ARG 86 HG2 0.24 -0.01 -0.08 -0.04 1.67 1.78 1us8A1 ARG 86 HG3 -0.05 -0.05 -0.34 -0.04 1.67 1.19 1us8A1 ARG 86 HD2 0.03 -0.06 -0.18 -0.04 3.22 2.97 1us8A1 ARG 86 HD3 0.12 -0.08 -0.10 -0.04 3.22 3.12 1us8A1 ARG 87 H -0.69 0.62 0.36 -0.55 8.46 8.19 1us8A1 ARG 87 HA -0.12 0.39 1.06 -0.75 4.34 4.91 1us8A1 ARG 87 HB2 0.01 -0.02 -0.17 -0.04 1.90 1.68 1us8A1 ARG 87 HB3 -0.18 -0.11 0.10 -0.04 1.80 1.56 1us8A1 ARG 87 HG2 -0.05 0.00 -0.34 -0.04 1.67 1.24 1us8A1 ARG 87 HG3 0.07 0.09 -0.13 -0.04 1.67 1.66 1us8A1 ARG 87 HD2 -0.05 -0.06 -0.11 -0.04 3.22 2.95 1us8A1 ARG 87 HD3 -0.03 0.02 -0.14 -0.04 3.22 3.04 1us8A1 PHE 88 H 0.09 0.79 0.26 -0.55 8.34 8.93 1us8A1 PHE 88 HA -0.14 0.12 1.05 -0.75 4.62 4.90 1us8A1 PHE 88 HB2 -0.11 -0.04 0.24 -0.04 3.15 3.20 1us8A1 PHE 88 HB3 -0.11 0.04 0.11 -0.04 3.06 3.07 1us8A1 PHE 88 HD2 -0.23 0.07 -0.10 -0.04 7.28 6.98 1us8A1 PHE 88 HE2 -0.84 -0.01 -0.13 -0.04 7.38 6.35 1us8A1 PHE 88 HZ -1.45 0.02 -0.11 -0.04 7.32 5.74 1us8A1 LEU 89 H -0.02 0.49 0.06 -0.55 8.37 8.35 1us8A1 LEU 89 HA 0.02 0.09 0.37 -0.75 4.35 4.07 1us8A1 LEU 89 HB2 0.00 0.26 -0.32 -0.04 1.64 1.54 1us8A1 LEU 89 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.65 1us8A1 LEU 89 HG -0.07 -0.06 -0.24 -0.04 1.64 1.23 1us8A1 LEU 89 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 1us8A1 LEU 89 HD23 -0.03 -0.02 -0.15 -0.04 0.89 0.65 1us8A1 SER 94 HA 0.03 0.30 11.69 -0.75 4.49 15.76 1us8A1 SER 94 HB2 0.03 -0.05 0.15 -0.04 3.95 4.04 1us8A1 SER 94 HB3 0.05 -0.19 0.32 -0.04 3.93 4.06 1us8A1 GLY 95 H 0.05 0.00 0.08 -0.55 8.43 8.02 1us8A1 GLY 95 HA2 0.04 -0.06 0.37 -0.51 4.01 3.84 1us8A1 GLY 95 HA3 0.01 0.17 0.61 -0.51 4.01 4.29 1us8A1 GLU 96 H -0.02 0.21 0.24 -0.55 8.60 8.49 1us8A1 GLU 96 HA -0.25 0.23 0.92 -0.75 4.29 4.43 1us8A1 GLU 96 HB2 -0.57 0.04 0.01 -0.04 2.09 1.53 1us8A1 GLU 96 HB3 -0.18 0.04 0.08 -0.04 1.99 1.89 1us8A1 GLU 96 HG2 0.11 -0.12 -0.10 -0.04 2.34 2.20 1us8A1 GLU 96 HG3 0.14 -0.04 0.02 -0.04 2.34 2.43 1us8A1 ILE 97 H -0.57 0.75 0.43 -0.55 8.25 8.31 1us8A1 ILE 97 HA -0.19 0.16 1.00 -0.75 4.18 4.40 1us8A1 ILE 97 HB -0.22 -0.04 0.08 -0.04 1.89 1.67 1us8A1 ILE 97 HG12 -0.16 0.01 -0.15 -0.04 1.49 1.16 1us8A1 ILE 97 HG13 -0.09 0.01 -0.07 -0.04 1.21 1.02 1us8A1 ILE 97 HG23 -0.08 0.01 -0.05 -0.04 0.93 0.77 1us8A1 ILE 97 HD13 -0.08 0.08 -0.23 -0.04 0.88 0.61 1us8A1 HIS 98 H -0.06 0.29 0.15 -0.55 8.41 8.25 1us8A1 HIS 98 HA -0.14 0.37 1.01 -0.75 4.63 5.11 1us8A1 HIS 98 HB2 -0.03 -0.15 -0.23 -0.04 3.26 2.81 1us8A1 HIS 98 HB3 -0.03 0.09 -0.15 -0.04 3.20 3.06 1us8A1 HIS 98 HD2 -0.02 -0.07 -0.20 -0.04 6.97 6.64 1us8A1 HIS 98 HE1 -0.83 0.01 -0.11 -0.04 7.75 6.78 1us8A1 ALA 99 H -0.00 0.65 0.35 -0.55 8.40 8.86 1us8A1 ALA 99 HA 0.09 0.08 0.83 -0.75 4.34 4.58 1us8A1 ALA 99 HB3 0.08 0.01 -0.02 -0.04 1.41 1.44 1us8A1 MET 100 H 0.09 0.21 0.18 -0.55 8.47 8.41 1us8A1 MET 100 HA -0.00 0.38 1.14 -0.75 4.52 5.29 1us8A1 MET 100 HB2 0.01 0.05 0.00 -0.04 2.15 2.17 1us8A1 MET 100 HB3 -0.06 -0.10 0.14 -0.04 2.03 1.98 1us8A1 MET 100 HG2 -0.07 -0.05 -0.23 -0.04 2.63 2.24 1us8A1 MET 100 HG3 0.05 0.07 -0.02 -0.04 2.56 2.61 1us8A1 MET 100 HE3 0.04 0.00 -0.09 -0.04 2.10 2.01 1us8A1 LYS 101 H 0.01 0.75 0.38 -0.55 8.42 9.00 1us8A1 LYS 101 HA 0.05 0.18 1.07 -0.75 4.32 4.87 1us8A1 LYS 101 HB2 0.10 -0.01 -0.13 -0.04 1.87 1.79 1us8A1 LYS 101 HB3 0.14 0.00 -0.20 -0.04 1.79 1.69 1us8A1 LYS 101 HG2 -0.30 -0.02 -0.46 -0.04 1.46 0.64 1us8A1 LYS 101 HG3 -0.13 -0.07 -0.46 -0.04 1.46 0.75 1us8A1 LYS 101 HD2 -0.12 0.00 -0.22 -0.04 1.69 1.31 1us8A1 LYS 101 HD3 -0.19 0.07 -0.40 -0.04 1.68 1.13 1us8A1 LYS 101 HE2 -0.88 -0.03 -0.12 -0.04 2.99 1.93 1us8A1 LYS 101 HE3 -0.19 -0.01 -0.16 -0.04 2.99 2.58 1us8A1 ARG 102 H 0.12 0.57 0.35 -0.55 8.46 8.95 1us8A1 ARG 102 HA 0.03 0.30 1.05 -0.75 4.34 4.96 1us8A1 ARG 102 HB2 -0.22 0.05 0.06 -0.04 1.90 1.75 1us8A1 ARG 102 HB3 0.01 -0.03 -0.04 -0.04 1.80 1.70 1us8A1 ARG 102 HG2 0.02 0.14 0.07 -0.04 1.67 1.86 1us8A1 ARG 102 HG3 -0.06 -0.04 -0.19 -0.04 1.67 1.34 1us8A1 ARG 102 HD2 -0.04 0.01 -0.05 -0.04 3.22 3.10 1us8A1 ARG 102 HD3 0.05 -0.00 -0.04 -0.04 3.22 3.18 1us8A1 LEU 103 H -0.30 0.60 0.31 -0.55 8.37 8.45 1us8A1 LEU 103 HA -0.89 0.12 0.58 -0.75 4.35 3.41 1us8A1 LEU 103 HB2 -1.49 -0.00 -0.04 -0.04 1.64 0.06 1us8A1 LEU 103 HB3 -0.50 -0.07 0.16 -0.04 1.64 1.19 1us8A1 LEU 103 HG -0.47 -0.03 -0.38 -0.04 1.64 0.73 1us8A1 LEU 103 HD13 -1.12 0.03 -0.35 -0.04 0.93 -0.56 1us8A1 LEU 103 HD23 -0.37 -0.00 -0.08 -0.04 0.89 0.40 1us8A1 VAL 104 H -0.37 0.70 0.15 -0.55 8.24 8.17 1us8A1 VAL 104 HA -0.17 0.13 0.84 -0.75 4.13 4.17 1us8A1 VAL 104 HB -0.12 -0.04 0.17 -0.04 2.12 2.09 1us8A1 VAL 104 HG13 -0.08 -0.01 -0.02 -0.04 0.97 0.82 1us8A1 VAL 104 HG23 -0.11 0.05 -0.21 -0.04 0.95 0.65 1us8A1 GLY 105 H -0.16 0.20 0.03 -0.55 8.43 7.96 1us8A1 GLY 105 HA2 -0.11 0.04 0.37 -0.51 4.01 3.80 1us8A1 GLY 105 HA3 -0.11 0.02 0.51 -0.51 4.01 3.93 1us8A1 ASN 106 H -0.12 0.16 0.34 -0.55 8.53 8.35 1us8A1 ASN 106 HA -0.17 0.22 0.90 -0.75 4.76 4.96 1us8A1 ASN 106 HB2 -0.07 -0.04 -0.02 -0.04 2.88 2.70 1us8A1 ASN 106 HB3 -0.07 0.01 0.04 -0.04 2.79 2.72 1us8A1 ASN 106 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 1us8A1 ASN 106 HD22 -0.03 -0.02 0.00 -0.04 7.74 7.65 1us8A1 GLU 107 H -0.20 0.49 0.15 -0.55 8.60 8.50 1us8A1 GLU 107 HA -0.16 0.24 1.06 -0.75 4.29 4.68 1us8A1 GLU 107 HB2 -0.00 0.02 0.09 -0.04 2.09 2.16 1us8A1 GLU 107 HB3 -0.05 -0.03 -0.10 -0.04 1.99 1.78 1us8A1 GLU 107 HG2 -0.08 -0.01 0.08 -0.04 2.34 2.29 1us8A1 GLU 107 HG3 -0.06 0.02 -0.28 -0.04 2.34 1.98 1us8A1 TRP 108 H 0.17 0.15 0.13 -0.55 7.97 7.87 1us8A1 TRP 108 HA -0.08 0.34 0.80 -0.75 4.62 4.92 1us8A1 TRP 108 HB2 -0.09 -0.03 0.05 -0.04 3.23 3.12 1us8A1 TRP 108 HB3 -0.10 -0.00 -0.14 -0.04 3.23 2.94 1us8A1 TRP 108 HD1 -0.04 -0.01 -0.02 -0.04 7.22 7.11 1us8A1 TRP 108 HE1 -0.03 0.02 -0.12 -0.04 10.20 10.03 1us8A1 TRP 108 HE3 -0.09 -0.01 -0.60 -0.04 7.59 6.85 1us8A1 TRP 108 HZ2 -0.03 -0.00 -0.15 -0.04 7.44 7.22 1us8A1 TRP 108 HZ3 -0.12 0.06 -0.53 -0.04 7.13 6.50 1us8A1 TRP 108 HH2 -0.06 0.01 -0.22 -0.04 7.19 6.89 1us8A1 LYS 109 H 0.07 0.63 0.35 -0.55 8.42 8.91 1us8A1 LYS 109 HA -0.02 0.14 0.99 -0.75 4.32 4.68 1us8A1 LYS 109 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 1us8A1 LYS 109 HB3 0.02 0.06 0.03 -0.04 1.79 1.87 1us8A1 LYS 109 HG2 0.00 0.02 -0.11 -0.04 1.46 1.32 1us8A1 LYS 109 HG3 -0.03 0.01 -0.30 -0.04 1.46 1.10 1us8A1 LYS 109 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 1us8A1 LYS 109 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1us8A1 LYS 109 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.87 1us8A1 LYS 109 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.89 1us8A1 HIS 110 H -0.00 0.10 0.16 -0.55 8.41 8.12 1us8A1 HIS 110 HA 0.00 0.12 0.53 -0.75 4.63 4.53 1us8A1 HIS 110 HB2 -0.00 -0.04 0.14 -0.04 3.26 3.32 1us8A1 HIS 110 HB3 -0.02 0.16 0.07 -0.04 3.20 3.37 1us8A1 HIS 110 HD2 -0.02 -0.01 0.10 -0.04 6.97 6.99 1us8A1 HIS 110 HE1 0.00 0.00 0.03 -0.04 7.75 7.74 1us8A1 VAL 111 H 0.00 0.58 0.47 -0.55 8.24 8.74 1us8A1 VAL 111 HA -0.04 0.14 0.74 -0.75 4.13 4.21 1us8A1 VAL 111 HB -0.42 0.01 -0.00 -0.04 2.12 1.67 1us8A1 VAL 111 HG13 -0.61 -0.01 -0.02 -0.04 0.97 0.29 1us8A1 VAL 111 HG23 0.08 -0.01 -0.14 -0.04 0.95 0.84 1us8A1 THR 112 H -0.04 0.23 0.17 -0.55 8.28 8.09 1us8A1 THR 112 HA -0.04 0.13 0.50 -0.75 4.39 4.22 1us8A1 THR 112 HB -0.21 0.10 -0.26 -0.04 4.32 3.91 1us8A1 THR 112 HG23 -0.07 0.07 -0.27 -0.04 1.22 0.91 1us8A1 GLU 113 H -0.02 0.10 0.12 -0.55 8.60 8.26 1us8A1 GLU 113 HA -0.09 0.13 0.44 -0.75 4.29 4.01 1us8A1 GLU 113 HB2 -0.03 0.03 0.14 -0.04 2.09 2.19 1us8A1 GLU 113 HB3 -0.02 -0.11 0.13 -0.04 1.99 1.96 1us8A1 GLU 113 HG2 -0.05 0.08 -0.25 -0.04 2.34 2.08 1us8A1 GLU 113 HG3 -0.05 0.04 0.03 -0.04 2.34 2.32 1us8A1 PRO 114 HA 0.00 0.06 0.66 -0.51 4.44 4.66 1us8A1 PRO 114 HB2 -0.03 0.08 0.36 -0.04 2.28 2.65 1us8A1 PRO 114 HB3 -0.11 -0.05 0.28 -0.04 2.02 2.10 1us8A1 PRO 114 HG2 -0.11 0.00 0.18 -0.04 2.03 2.06 1us8A1 PRO 114 HG3 -0.28 0.02 0.16 -0.04 2.03 1.89 1us8A1 PRO 114 HD2 -0.16 0.03 0.24 -0.04 3.68 3.74 1us8A1 PRO 114 HD3 -0.42 0.17 0.27 -0.04 3.65 3.62 1us8A1 SER 115 H 0.01 0.62 0.17 -0.55 8.46 8.71 1us8A1 SER 115 HA 0.06 0.22 0.85 -0.75 4.49 4.87 1us8A1 SER 115 HB2 0.02 -0.01 0.12 -0.04 3.95 4.04 1us8A1 SER 115 HB3 0.00 0.08 -0.18 -0.04 3.93 3.79 1us8A1 SER 116 H 0.06 0.20 0.13 -0.55 8.46 8.30 1us8A1 SER 116 HA -0.20 0.16 0.35 -0.75 4.49 4.05 1us8A1 SER 116 HB2 -0.07 0.04 0.08 -0.04 3.95 3.96 1us8A1 SER 116 HB3 0.01 -0.07 0.12 -0.04 3.93 3.95 1us8A1 LYS 117 H -0.01 0.06 -0.06 -0.55 8.42 7.86 1us8A1 LYS 117 HA -0.04 0.16 0.42 -0.75 4.32 4.11 1us8A1 LYS 117 HB2 -0.02 0.02 0.10 -0.04 1.87 1.93 1us8A1 LYS 117 HB3 -0.00 -0.05 0.07 -0.04 1.79 1.77 1us8A1 LYS 117 HG2 -0.01 0.01 -0.21 -0.04 1.46 1.21 1us8A1 LYS 117 HG3 -0.02 0.04 0.03 -0.04 1.46 1.47 1us8A1 LYS 117 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 1us8A1 LYS 117 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1us8A1 LYS 117 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1us8A1 LYS 117 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1us8A1 ALA 118 H 0.00 0.04 -0.21 -0.55 8.40 7.69 1us8A1 ALA 118 HA 0.03 0.07 0.43 -0.75 4.34 4.12 1us8A1 ALA 118 HB3 0.01 0.03 0.11 -0.04 1.41 1.53 1us8A1 ILE 119 H 0.01 0.52 -0.10 -0.55 8.25 8.13 1us8A1 ILE 119 HA 0.05 -0.00 0.43 -0.75 4.18 3.91 1us8A1 ILE 119 HB -0.00 0.11 0.09 -0.04 1.89 2.04 1us8A1 ILE 119 HG12 -0.00 -0.08 -0.03 -0.04 1.49 1.34 1us8A1 ILE 119 HG13 0.01 0.08 0.11 -0.04 1.21 1.37 1us8A1 ILE 119 HG23 0.03 0.01 -0.14 -0.04 0.93 0.78 1us8A1 ILE 119 HD13 0.06 -0.01 -0.38 -0.04 0.88 0.51 1us8A1 SER 120 H -0.00 0.47 -0.15 -0.55 8.46 8.23 1us8A1 SER 120 HA 0.00 0.13 0.40 -0.75 4.49 4.27 1us8A1 SER 120 HB2 -0.06 0.18 0.22 -0.04 3.95 4.25 1us8A1 SER 120 HB3 -0.04 -0.04 0.16 -0.04 3.93 3.97 1us8A1 ALA 121 H 0.03 0.45 -0.22 -0.55 8.40 8.12 1us8A1 ALA 121 HA 0.01 0.01 0.46 -0.75 4.34 4.07 1us8A1 ALA 121 HB3 0.03 0.01 0.10 -0.04 1.41 1.52 1us8A1 PHE 122 H 0.19 0.46 -0.17 -0.55 8.34 8.26 1us8A1 PHE 122 HA -0.00 0.02 0.45 -0.75 4.62 4.33 1us8A1 PHE 122 HB2 0.00 0.02 0.12 -0.04 3.15 3.25 1us8A1 PHE 122 HB3 -0.01 0.14 0.17 -0.04 3.06 3.31 1us8A1 PHE 122 HD2 -0.03 0.02 -0.11 -0.04 7.28 7.12 1us8A1 PHE 122 HE2 -0.15 0.01 -0.06 -0.04 7.38 7.13 1us8A1 PHE 122 HZ 0.07 0.00 -0.05 -0.04 7.32 7.31 1us8A1 MET 123 H 0.14 0.67 -0.07 -0.55 8.47 8.66 1us8A1 MET 123 HA -0.01 -0.05 0.39 -0.75 4.52 4.09 1us8A1 MET 123 HB2 0.02 0.13 0.15 -0.04 2.15 2.41 1us8A1 MET 123 HB3 -0.05 -0.01 -0.05 -0.04 2.03 1.87 1us8A1 MET 123 HG2 0.08 -0.01 0.06 -0.04 2.63 2.72 1us8A1 MET 123 HG3 -0.15 0.34 0.09 -0.04 2.56 2.80 1us8A1 MET 123 HE3 -0.48 0.02 -0.03 -0.04 2.10 1.56 1us8A1 GLU 124 H 0.02 0.46 -0.31 -0.55 8.60 8.23 1us8A1 GLU 124 HA 0.08 -0.11 0.33 -0.75 4.29 3.83 1us8A1 GLU 124 HB2 0.00 0.16 0.12 -0.04 2.09 2.33 1us8A1 GLU 124 HB3 0.01 -0.09 0.06 -0.04 1.99 1.92 1us8A1 GLU 124 HG2 0.04 0.17 0.08 -0.04 2.34 2.60 1us8A1 GLU 124 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 1us8A1 LYS 125 H -0.11 0.33 -0.55 -0.55 8.42 7.53 1us8A1 LYS 125 HA -0.06 0.06 0.68 -0.75 4.32 4.24 1us8A1 LYS 125 HB2 -0.29 0.12 0.14 -0.04 1.87 1.80 1us8A1 LYS 125 HB3 -0.13 -0.08 0.04 -0.04 1.79 1.59 1us8A1 LYS 125 HG2 -0.05 -0.08 -0.04 -0.04 1.46 1.25 1us8A1 LYS 125 HG3 -0.06 0.31 0.06 -0.04 1.46 1.73 1us8A1 LYS 125 HD2 -0.02 -0.05 -0.04 -0.04 1.69 1.55 1us8A1 LYS 125 HD3 -0.08 -0.01 -0.00 -0.04 1.68 1.55 1us8A1 LYS 125 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.88 1us8A1 LYS 125 HE3 -0.05 0.01 0.00 -0.04 2.99 2.91 1us8A1 LEU 126 H -0.28 0.46 0.05 -0.55 8.37 8.05 1us8A1 LEU 126 HA -0.16 0.02 0.47 -0.75 4.35 3.91 1us8A1 LEU 126 HB2 -0.58 -0.00 0.04 -0.04 1.64 1.06 1us8A1 LEU 126 HB3 -0.15 -0.01 0.11 -0.04 1.64 1.55 1us8A1 LEU 126 HG 0.01 0.01 -0.23 -0.04 1.64 1.38 1us8A1 LEU 126 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.84 1us8A1 LEU 126 HD23 -0.18 -0.01 -0.10 -0.04 0.89 0.56 1us8A1 ILE 127 H -0.01 0.67 -0.05 -0.55 8.25 8.31 1us8A1 ILE 127 HA 0.06 0.16 0.69 -0.75 4.18 4.34 1us8A1 ILE 127 HB 0.05 -0.03 0.09 -0.04 1.89 1.97 1us8A1 ILE 127 HG12 0.09 0.12 -0.17 -0.04 1.49 1.49 1us8A1 ILE 127 HG13 0.04 -0.12 -0.50 -0.04 1.21 0.59 1us8A1 ILE 127 HG23 0.19 -0.01 -0.11 -0.04 0.93 0.95 1us8A1 ILE 127 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.76 1us8A1 PRO 128 HA 0.09 0.02 0.50 -0.51 4.44 4.54 1us8A1 PRO 128 HB2 0.02 -0.25 0.05 -0.04 2.28 2.05 1us8A1 PRO 128 HB3 0.02 0.24 0.19 -0.04 2.02 2.43 1us8A1 PRO 128 HG2 0.03 -0.13 0.07 -0.04 2.03 1.96 1us8A1 PRO 128 HG3 0.01 0.08 0.05 -0.04 2.03 2.14 1us8A1 PRO 128 HD2 0.04 0.14 -0.04 -0.04 3.68 3.78 1us8A1 PRO 128 HD3 0.01 0.33 -0.26 -0.04 3.65 3.70 1us8A1 TYR 129 H 0.08 0.20 0.20 -0.55 8.29 8.21 1us8A1 TYR 129 HA -0.84 0.12 0.40 -0.75 4.56 3.48 1us8A1 TYR 129 HB2 -0.41 0.13 0.14 -0.04 3.06 2.88 1us8A1 TYR 129 HB3 -0.21 -0.05 0.12 -0.04 2.98 2.80 1us8A1 TYR 129 HD2 -0.94 0.01 -0.02 -0.04 7.15 6.16 1us8A1 TYR 129 HE2 -0.17 -0.01 -0.05 -0.04 6.85 6.58 1us8A1 ASN 130 H -0.01 0.12 -0.20 -0.55 8.53 7.89 1us8A1 ASN 130 HA -0.21 0.06 0.40 -0.75 4.76 4.26 1us8A1 ASN 130 HB2 -0.05 0.04 0.01 -0.04 2.88 2.83 1us8A1 ASN 130 HB3 -0.04 0.01 0.06 -0.04 2.79 2.79 1us8A1 ASN 130 HD21 -0.01 0.05 -0.06 -0.04 7.03 6.97 1us8A1 ASN 130 HD22 -0.02 0.01 -0.15 -0.04 7.74 7.54 1us8A1 ILE 131 H -0.01 0.24 -0.31 -0.55 8.25 7.62 1us8A1 ILE 131 HA -0.02 0.05 0.44 -0.75 4.18 3.89 1us8A1 ILE 131 HB 0.06 0.22 0.03 -0.04 1.89 2.16 1us8A1 ILE 131 HG12 0.01 -0.09 0.01 -0.04 1.49 1.38 1us8A1 ILE 131 HG13 0.02 0.08 0.01 -0.04 1.21 1.28 1us8A1 ILE 131 HG23 0.04 0.00 -0.15 -0.04 0.93 0.78 1us8A1 ILE 131 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.80 1us8A1 PHE 132 H 0.10 0.47 -0.20 -0.55 8.34 8.16 1us8A1 PHE 132 HA -0.01 0.05 0.39 -0.75 4.62 4.30 1us8A1 PHE 132 HB2 0.08 0.11 -0.01 -0.04 3.15 3.30 1us8A1 PHE 132 HB3 -0.27 0.10 0.11 -0.04 3.06 2.96 1us8A1 PHE 132 HD2 -0.05 0.03 -0.13 -0.04 7.28 7.10 1us8A1 PHE 132 HE2 -0.09 -0.01 -0.10 -0.04 7.38 7.13 1us8A1 PHE 132 HZ 0.04 -0.02 -0.11 -0.04 7.32 7.18 1us8A1 LEU 133 H -0.18 0.55 -0.04 -0.55 8.37 8.15 1us8A1 LEU 133 HA -0.11 0.04 0.59 -0.75 4.35 4.11 1us8A1 LEU 133 HB2 -0.32 0.04 0.09 -0.04 1.64 1.41 1us8A1 LEU 133 HB3 -0.16 -0.03 0.03 -0.04 1.64 1.44 1us8A1 LEU 133 HG -0.88 0.12 0.03 -0.04 1.64 0.88 1us8A1 LEU 133 HD13 -0.44 -0.02 -0.04 -0.04 0.93 0.39 1us8A1 LEU 133 HD23 -0.12 -0.02 -0.06 -0.04 0.89 0.65 1us8A1 ASN 134 H -0.11 0.46 -0.19 -0.55 8.53 8.15 1us8A1 ASN 134 HA -0.07 0.12 0.71 -0.75 4.76 4.77 1us8A1 ASN 134 HB2 -0.06 0.16 0.13 -0.04 2.88 3.07 1us8A1 ASN 134 HB3 -0.05 -0.05 0.03 -0.04 2.79 2.68 1us8A1 ASN 134 HD21 -0.06 -0.09 0.00 -0.04 7.03 6.84 1us8A1 ASN 134 HD22 -0.06 0.03 -0.02 -0.04 7.74 7.65 1us8A1 ALA 135 H -0.09 0.39 -0.11 -0.55 8.40 8.04 1us8A1 ALA 135 HA -0.06 0.21 1.01 -0.75 4.34 4.74 1us8A1 ALA 135 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 1us8A1 ILE 136 H -0.19 0.23 -0.00 -0.55 8.25 7.74 1us8A1 ILE 136 HA -0.14 0.22 1.07 -0.75 4.18 4.57 1us8A1 ILE 136 HB -0.65 0.11 0.23 -0.04 1.89 1.54 1us8A1 ILE 136 HG12 -0.06 0.04 -0.08 -0.04 1.49 1.35 1us8A1 ILE 136 HG13 -0.07 -0.04 -0.29 -0.04 1.21 0.76 1us8A1 ILE 136 HG23 -0.31 -0.03 -0.17 -0.04 0.93 0.38 1us8A1 ILE 136 HD13 0.12 -0.02 -0.08 -0.04 0.88 0.86 1us8A1 TYR 137 H -0.33 0.63 0.24 -0.55 8.29 8.28 1us8A1 TYR 137 HA -0.25 0.04 0.62 -0.75 4.56 4.22 1us8A1 TYR 137 HB2 -0.68 0.01 0.01 -0.04 3.06 2.35 1us8A1 TYR 137 HB3 -0.24 0.01 0.16 -0.04 2.98 2.87 1us8A1 TYR 137 HD2 -0.04 0.01 -0.12 -0.04 7.15 6.96 1us8A1 TYR 137 HE2 0.05 -0.06 -0.09 -0.04 6.85 6.72 1us8A1 ILE 138 H -0.37 0.20 0.17 -0.55 8.25 7.71 1us8A1 ILE 138 HA -0.15 0.20 0.89 -0.75 4.18 4.36 1us8A1 ILE 138 HB -0.17 -0.03 0.11 -0.04 1.89 1.77 1us8A1 ILE 138 HG12 -0.10 0.06 -0.21 -0.04 1.49 1.21 1us8A1 ILE 138 HG13 -0.13 0.12 -0.28 -0.04 1.21 0.88 1us8A1 ILE 138 HG23 -0.09 -0.02 -0.15 -0.04 0.93 0.62 1us8A1 ILE 138 HD13 -0.07 -0.01 -0.06 -0.04 0.88 0.70 1us8A1 ARG 139 H -0.10 0.24 0.18 -0.55 8.46 8.23 1us8A1 ARG 139 HA -0.16 0.22 0.89 -0.75 4.34 4.54 1us8A1 ARG 139 HB2 0.04 0.13 -0.01 -0.04 1.90 2.02 1us8A1 ARG 139 HB3 0.03 -0.19 -0.02 -0.04 1.80 1.58 1us8A1 ARG 139 HG2 -0.18 0.14 -0.07 -0.04 1.67 1.52 1us8A1 ARG 139 HG3 0.37 0.06 -0.06 -0.04 1.67 2.00 1us8A1 ARG 139 HD2 0.12 0.04 0.02 -0.04 3.22 3.36 1us8A1 ARG 139 HD3 0.08 -0.03 0.04 -0.04 3.22 3.27 1us8A1 GLN 140 H -0.03 0.20 0.15 -0.55 8.47 8.25 1us8A1 GLN 140 HA -0.03 0.10 0.37 -0.75 4.36 4.05 1us8A1 GLN 140 HB2 -0.01 0.06 0.13 -0.04 2.15 2.29 1us8A1 GLN 140 HB3 0.00 -0.02 0.14 -0.04 2.02 2.10 1us8A1 GLN 140 HG2 -0.00 0.01 -0.28 -0.04 2.40 2.09 1us8A1 GLN 140 HG3 -0.01 0.00 0.03 -0.04 2.39 2.37 1us8A1 GLN 140 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 1us8A1 GLN 140 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1us8A1 GLY 141 H 0.01 0.09 -0.18 -0.55 8.43 7.80 1us8A1 GLY 141 HA2 0.00 0.07 0.35 -0.51 4.01 3.93 1us8A1 GLY 141 HA3 0.01 0.08 0.25 -0.51 4.01 3.85 1us8A1 GLN 142 H -0.01 0.23 -0.26 -0.55 8.47 7.88 1us8A1 GLN 142 HA -0.01 0.09 0.45 -0.75 4.36 4.13 1us8A1 GLN 142 HB2 -0.03 0.07 0.14 -0.04 2.15 2.28 1us8A1 GLN 142 HB3 -0.03 0.07 0.04 -0.04 2.02 2.06 1us8A1 GLN 142 HG2 -0.01 0.03 0.03 -0.04 2.40 2.41 1us8A1 GLN 142 HG3 -0.00 -0.17 0.07 -0.04 2.39 2.25 1us8A1 GLN 142 HE21 -0.03 0.46 0.17 -0.04 6.97 7.53 1us8A1 GLN 142 HE22 -0.03 -0.12 0.04 -0.04 7.69 7.55 1us8A1 ILE 143 H -0.02 0.26 -0.10 -0.55 8.25 7.84 1us8A1 ILE 143 HA -0.02 0.07 0.42 -0.75 4.18 3.90 1us8A1 ILE 143 HB -0.02 0.08 0.17 -0.04 1.89 2.08 1us8A1 ILE 143 HG12 -0.04 0.05 -0.01 -0.04 1.49 1.46 1us8A1 ILE 143 HG13 -0.03 -0.02 -0.03 -0.04 1.21 1.08 1us8A1 ILE 143 HG23 -0.02 -0.00 -0.10 -0.04 0.93 0.76 1us8A1 ILE 143 HD13 -0.03 0.01 -0.04 -0.04 0.88 0.77 1us8A1 ASP 144 H -0.01 0.58 -0.03 -0.55 8.40 8.40 1us8A1 ASP 144 HA -0.01 -0.01 0.35 -0.75 4.63 4.21 1us8A1 ASP 144 HB2 -0.00 0.08 0.12 -0.04 2.71 2.87 1us8A1 ASP 144 HB3 -0.00 -0.00 -0.01 -0.04 2.70 2.64 1us8A1 ALA 145 H -0.01 0.44 -0.31 -0.55 8.40 7.97 1us8A1 ALA 145 HA -0.01 -0.01 0.36 -0.75 4.34 3.94 1us8A1 ALA 145 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1us8A1 ILE 146 H -0.01 0.37 -0.25 -0.55 8.25 7.80 1us8A1 ILE 146 HA -0.01 0.01 0.48 -0.75 4.18 3.90 1us8A1 ILE 146 HB -0.01 0.04 0.19 -0.04 1.89 2.06 1us8A1 ILE 146 HG12 -0.02 0.57 0.16 -0.04 1.49 2.16 1us8A1 ILE 146 HG13 -0.02 -0.10 -0.01 -0.04 1.21 1.04 1us8A1 ILE 146 HG23 -0.01 -0.03 -0.08 -0.04 0.93 0.76 1us8A1 ILE 146 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.76 1us8A1 LEU 147 H -0.01 0.55 -0.07 -0.55 8.37 8.29 1us8A1 LEU 147 HA -0.01 0.08 0.39 -0.75 4.35 4.06 1us8A1 LEU 147 HB2 -0.01 0.06 0.07 -0.04 1.64 1.72 1us8A1 LEU 147 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.59 1us8A1 LEU 147 HG -0.01 -0.02 -0.03 -0.04 1.64 1.55 1us8A1 LEU 147 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.86 1us8A1 LEU 147 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.78