============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 8 1.000 14.183 -3.445 -6.989 -99.200 -91.000 PHE 29 1.000 20.975 8.037 -2.749 -99.200 -91.000 PHE 32 1.000 19.759 -3.178 -1.628 -99.200 -91.000 TRP 33 1.040 15.872 1.300 4.283 -99.200 -91.000 TRP6 33 1.020 14.467 1.452 6.197 -99.200 -91.000 TRP 36 1.040 18.384 -3.861 11.989 -99.200 -91.000 TRP6 36 1.020 20.644 -4.104 11.431 -99.200 -91.000 PHE 44 1.000 16.140 6.009 5.704 -99.200 -91.000 TYR 46 0.840 22.812 13.975 7.036 -99.200 -91.000 TYR 51 0.840 12.261 12.178 -3.421 -99.200 -91.000 HIS 53 0.900 18.525 21.232 -5.570 -99.200 -91.000 PHE 54 1.000 20.061 16.572 -6.597 -99.200 -91.000 HIS 74 0.900 3.056 3.817 9.608 -99.200 -91.000 PHE 76 1.000 14.203 4.162 9.798 -99.200 -91.000 TYR 80 0.840 15.052 7.966 11.874 -99.200 -91.000 PHE 84 1.000 13.555 8.672 1.081 -99.200 -91.000 TYR 98 0.840 20.626 -4.319 -7.036 -99.200 -91.000 PHE 107 1.000 24.230 -1.771 -5.078 -99.200 -91.000 HIS 129 0.900 23.702 19.083 -4.169 -99.200 -91.000 TYR 131 0.840 27.651 9.659 -3.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1st9A1 GLU 37 HA 0.01 -0.06 0.18 -0.75 4.29 3.67 1st9A1 GLY 38 H 0.01 0.02 0.09 -0.55 8.43 8.00 1st9A1 GLY 38 HA2 0.01 0.10 0.38 -0.51 4.01 3.99 1st9A1 GLY 38 HA3 0.02 0.05 0.26 -0.51 4.01 3.82 1st9A1 SER 39 H 0.02 0.39 0.27 -0.55 8.46 8.60 1st9A1 SER 39 HA -0.00 0.13 0.70 -0.75 4.49 4.56 1st9A1 SER 39 HB2 -0.02 0.02 0.07 -0.04 3.95 3.98 1st9A1 SER 39 HB3 -0.00 0.01 0.02 -0.04 3.93 3.92 1st9A1 ASP 40 H -0.01 0.10 0.10 -0.55 8.40 8.03 1st9A1 ASP 40 HA -0.00 0.13 0.37 -0.75 4.63 4.37 1st9A1 ASP 40 HB2 -0.03 -0.06 0.08 -0.04 2.71 2.66 1st9A1 ASP 40 HB3 -0.02 0.08 -0.05 -0.04 2.70 2.67 1st9A1 ALA 41 H 0.01 0.57 0.37 -0.55 8.40 8.81 1st9A1 ALA 41 HA -0.05 0.08 0.47 -0.75 4.34 4.09 1st9A1 ALA 41 HB3 0.12 -0.02 -0.03 -0.04 1.41 1.44 1st9A1 PRO 42 HA -0.06 -0.04 0.47 -0.51 4.44 4.30 1st9A1 PRO 42 HB2 -0.23 -0.06 0.00 -0.04 2.28 1.95 1st9A1 PRO 42 HB3 -0.13 0.00 0.08 -0.04 2.02 1.93 1st9A1 PRO 42 HG2 -0.78 0.16 -0.01 -0.04 2.03 1.36 1st9A1 PRO 42 HG3 -0.29 0.05 0.09 -0.04 2.03 1.84 1st9A1 PRO 42 HD2 -0.99 0.02 0.17 -0.04 3.68 2.83 1st9A1 PRO 42 HD3 -0.33 0.29 0.27 -0.04 3.65 3.85 1st9A1 ASN 43 H 0.01 0.08 0.20 -0.55 8.53 8.26 1st9A1 ASN 43 HA -0.06 0.04 0.58 -0.75 4.76 4.56 1st9A1 ASN 43 HB2 -0.02 0.11 0.14 -0.04 2.88 3.06 1st9A1 ASN 43 HB3 -0.00 -0.01 0.05 -0.04 2.79 2.79 1st9A1 ASN 43 HD21 -0.05 -0.05 -0.02 -0.04 7.03 6.87 1st9A1 ASN 43 HD22 -0.02 0.06 -0.02 -0.04 7.74 7.71 1st9A1 PHE 44 H -0.33 0.10 0.29 -0.55 8.34 7.85 1st9A1 PHE 44 HA 0.04 0.14 0.48 -0.75 4.62 4.52 1st9A1 PHE 44 HB2 0.05 -0.06 -0.00 -0.04 3.15 3.09 1st9A1 PHE 44 HB3 0.10 0.18 -0.15 -0.04 3.06 3.15 1st9A1 PHE 44 HD2 0.11 0.11 -0.36 -0.04 7.28 7.10 1st9A1 PHE 44 HE2 -0.05 0.06 -0.16 -0.04 7.38 7.19 1st9A1 PHE 44 HZ -0.08 0.04 -0.16 -0.04 7.32 7.08 1st9A1 VAL 45 H 0.22 0.26 0.14 -0.55 8.24 8.30 1st9A1 VAL 45 HA 0.11 0.33 0.83 -0.75 4.13 4.66 1st9A1 VAL 45 HB 0.07 -0.01 0.09 -0.04 2.12 2.23 1st9A1 VAL 45 HG13 0.05 -0.00 -0.22 -0.04 0.97 0.76 1st9A1 VAL 45 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.77 1st9A1 LEU 46 H 0.21 0.65 0.28 -0.55 8.37 8.96 1st9A1 LEU 46 HA 0.08 0.14 0.84 -0.75 4.35 4.65 1st9A1 LEU 46 HB2 0.13 0.03 -0.09 -0.04 1.64 1.67 1st9A1 LEU 46 HB3 0.02 0.01 -0.03 -0.04 1.64 1.60 1st9A1 LEU 46 HG 0.06 -0.04 -0.43 -0.04 1.64 1.19 1st9A1 LEU 46 HD13 -0.32 -0.03 -0.29 -0.04 0.93 0.26 1st9A1 LEU 46 HD23 -0.01 0.08 0.14 -0.04 0.89 1.06 1st9A1 GLU 47 H 0.04 0.15 0.20 -0.55 8.60 8.44 1st9A1 GLU 47 HA 0.05 0.31 0.56 -0.75 4.29 4.46 1st9A1 GLU 47 HB2 0.03 -0.06 0.08 -0.04 2.09 2.09 1st9A1 GLU 47 HB3 0.04 0.05 -0.09 -0.04 1.99 1.95 1st9A1 GLU 47 HG2 0.03 0.08 -0.27 -0.04 2.34 2.14 1st9A1 GLU 47 HG3 0.03 -0.08 -0.03 -0.04 2.34 2.22 1st9A1 ASP 48 H 0.06 0.57 0.25 -0.55 8.40 8.72 1st9A1 ASP 48 HA 0.07 0.29 1.03 -0.75 4.63 5.26 1st9A1 ASP 48 HB2 0.07 0.00 0.33 -0.04 2.71 3.08 1st9A1 ASP 48 HB3 0.07 0.09 0.17 -0.04 2.70 2.99 1st9A1 THR 49 H 0.07 0.27 0.17 -0.55 8.28 8.25 1st9A1 THR 49 HA 0.06 0.08 0.41 -0.75 4.39 4.19 1st9A1 THR 49 HB 0.10 0.01 0.18 -0.04 4.32 4.58 1st9A1 THR 49 HG23 0.11 0.00 -0.01 -0.04 1.22 1.29 1st9A1 ASN 50 H 0.05 0.01 -0.34 -0.55 8.53 7.70 1st9A1 ASN 50 HA 0.03 0.24 0.80 -0.75 4.76 5.07 1st9A1 ASN 50 HB2 0.04 -0.06 0.02 -0.04 2.88 2.84 1st9A1 ASN 50 HB3 0.03 0.07 0.12 -0.04 2.79 2.97 1st9A1 ASN 50 HD21 0.05 0.06 -0.03 -0.04 7.03 7.07 1st9A1 ASN 50 HD22 0.04 0.01 -0.01 -0.04 7.74 7.74 1st9A1 GLY 51 H 0.04 0.44 -0.33 -0.55 8.43 8.03 1st9A1 GLY 51 HA2 0.03 0.03 0.25 -0.51 4.01 3.80 1st9A1 GLY 51 HA3 0.02 0.13 0.49 -0.51 4.01 4.15 1st9A1 LYS 52 H 0.04 -0.05 -0.30 -0.55 8.42 7.55 1st9A1 LYS 52 HA 0.03 0.15 0.60 -0.75 4.32 4.34 1st9A1 LYS 52 HB2 0.03 0.06 0.00 -0.04 1.87 1.92 1st9A1 LYS 52 HB3 0.04 -0.14 0.08 -0.04 1.79 1.74 1st9A1 LYS 52 HG2 0.04 0.07 -0.49 -0.04 1.46 1.04 1st9A1 LYS 52 HG3 0.03 0.03 -0.02 -0.04 1.46 1.46 1st9A1 LYS 52 HD2 0.03 0.06 -0.05 -0.04 1.69 1.69 1st9A1 LYS 52 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.64 1st9A1 LYS 52 HE2 0.05 -0.09 -0.03 -0.04 2.99 2.87 1st9A1 LYS 52 HE3 0.05 -0.02 -0.11 -0.04 2.99 2.87 1st9A1 ARG 53 H 0.03 0.17 0.17 -0.55 8.46 8.27 1st9A1 ARG 53 HA 0.05 0.11 0.43 -0.75 4.34 4.18 1st9A1 ARG 53 HB2 0.03 0.01 0.11 -0.04 1.90 2.01 1st9A1 ARG 53 HB3 0.04 -0.01 -0.11 -0.04 1.80 1.68 1st9A1 ARG 53 HG2 0.04 -0.04 -0.16 -0.04 1.67 1.46 1st9A1 ARG 53 HG3 0.03 0.06 -0.05 -0.04 1.67 1.67 1st9A1 ARG 53 HD2 0.03 0.00 -0.02 -0.04 3.22 3.19 1st9A1 ARG 53 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 1st9A1 ILE 54 H 0.08 0.68 0.34 -0.55 8.25 8.80 1st9A1 ILE 54 HA 0.03 0.12 0.74 -0.75 4.18 4.33 1st9A1 ILE 54 HB 0.12 -0.02 0.08 -0.04 1.89 2.03 1st9A1 ILE 54 HG12 0.05 0.07 -0.12 -0.04 1.49 1.45 1st9A1 ILE 54 HG13 0.06 0.03 -0.36 -0.04 1.21 0.90 1st9A1 ILE 54 HG23 0.06 0.00 -0.23 -0.04 0.93 0.72 1st9A1 ILE 54 HD13 0.08 -0.01 -0.11 -0.04 0.88 0.80 1st9A1 GLU 55 H -0.02 0.26 0.11 -0.55 8.60 8.40 1st9A1 GLU 55 HA -0.11 0.35 1.11 -0.75 4.29 4.88 1st9A1 GLU 55 HB2 -0.02 0.01 -0.01 -0.04 2.09 2.03 1st9A1 GLU 55 HB3 -0.04 0.01 0.12 -0.04 1.99 2.04 1st9A1 GLU 55 HG2 -0.08 -0.21 -0.13 -0.04 2.34 1.88 1st9A1 GLU 55 HG3 -0.08 0.12 0.03 -0.04 2.34 2.37 1st9A1 LEU 56 H -0.59 0.45 0.29 -0.55 8.37 7.98 1st9A1 LEU 56 HA -0.30 0.10 0.16 -0.75 4.35 3.56 1st9A1 LEU 56 HB2 -1.49 0.00 0.09 -0.04 1.64 0.20 1st9A1 LEU 56 HB3 -0.49 -0.13 0.19 -0.04 1.64 1.17 1st9A1 LEU 56 HG -0.13 0.03 -0.26 -0.04 1.64 1.24 1st9A1 LEU 56 HD13 -0.06 -0.00 -0.07 -0.04 0.93 0.76 1st9A1 LEU 56 HD23 0.06 0.02 -0.16 -0.04 0.89 0.78 1st9A1 SER 57 H -0.15 0.03 -0.12 -0.55 8.46 7.67 1st9A1 SER 57 HA -0.06 0.15 0.31 -0.75 4.49 4.13 1st9A1 SER 57 HB2 -0.03 0.07 0.07 -0.04 3.95 4.02 1st9A1 SER 57 HB3 -0.05 0.00 0.09 -0.04 3.93 3.93 1st9A1 ASP 58 H -0.07 0.24 -0.45 -0.55 8.40 7.58 1st9A1 ASP 58 HA -0.02 0.08 0.52 -0.75 4.63 4.46 1st9A1 ASP 58 HB2 -0.03 0.14 0.13 -0.04 2.71 2.91 1st9A1 ASP 58 HB3 -0.01 0.02 0.11 -0.04 2.70 2.78 1st9A1 LEU 59 H -0.04 0.50 -0.37 -0.55 8.37 7.91 1st9A1 LEU 59 HA 0.01 0.16 0.76 -0.75 4.35 4.52 1st9A1 LEU 59 HB2 -0.02 0.13 0.04 -0.04 1.64 1.74 1st9A1 LEU 59 HB3 0.02 0.01 0.03 -0.04 1.64 1.65 1st9A1 LEU 59 HG -0.01 -0.07 -0.20 -0.04 1.64 1.32 1st9A1 LEU 59 HD13 0.02 -0.03 -0.15 -0.04 0.93 0.73 1st9A1 LEU 59 HD23 0.04 0.02 -0.08 -0.04 0.89 0.82 1st9A1 LYS 60 H -0.01 0.28 -0.24 -0.55 8.42 7.89 1st9A1 LYS 60 HA 0.00 0.07 0.48 -0.75 4.32 4.13 1st9A1 LYS 60 HB2 -0.01 0.02 0.12 -0.04 1.87 1.96 1st9A1 LYS 60 HB3 -0.00 0.01 0.04 -0.04 1.79 1.80 1st9A1 LYS 60 HG2 -0.00 0.02 -0.10 -0.04 1.46 1.34 1st9A1 LYS 60 HG3 -0.02 -0.05 0.10 -0.04 1.46 1.46 1st9A1 LYS 60 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 1st9A1 LYS 60 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1st9A1 LYS 60 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 1st9A1 LYS 60 HE3 -0.00 0.18 -0.08 -0.04 2.99 3.04 1st9A1 GLY 61 H 0.01 0.66 0.38 -0.55 8.43 8.93 1st9A1 GLY 61 HA2 0.01 -0.08 0.41 -0.51 4.01 3.85 1st9A1 GLY 61 HA3 0.01 0.08 0.73 -0.51 4.01 4.32 1st9A1 LYS 62 H 0.02 0.51 -0.26 -0.55 8.42 8.13 1st9A1 LYS 62 HA 0.03 0.21 0.99 -0.75 4.32 4.79 1st9A1 LYS 62 HB2 0.03 0.06 0.01 -0.04 1.87 1.93 1st9A1 LYS 62 HB3 0.05 0.05 -0.00 -0.04 1.79 1.84 1st9A1 LYS 62 HG2 0.03 0.04 0.04 -0.04 1.46 1.52 1st9A1 LYS 62 HG3 0.02 -0.04 -0.18 -0.04 1.46 1.22 1st9A1 LYS 62 HD2 0.04 -0.05 -0.07 -0.04 1.69 1.57 1st9A1 LYS 62 HD3 0.05 -0.02 -0.23 -0.04 1.68 1.45 1st9A1 LYS 62 HE2 0.02 0.01 -0.03 -0.04 2.99 2.96 1st9A1 LYS 62 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.90 1st9A1 GLY 63 H 0.04 0.43 0.34 -0.55 8.43 8.69 1st9A1 GLY 63 HA2 0.04 0.14 0.72 -0.51 4.01 4.40 1st9A1 GLY 63 HA3 0.04 0.04 0.28 -0.51 4.01 3.86 1st9A1 VAL 64 H 0.05 0.64 0.28 -0.55 8.24 8.65 1st9A1 VAL 64 HA 0.08 0.30 0.96 -0.75 4.13 4.72 1st9A1 VAL 64 HB 0.05 -0.06 0.06 -0.04 2.12 2.13 1st9A1 VAL 64 HG13 0.06 -0.04 -0.29 -0.04 0.97 0.66 1st9A1 VAL 64 HG23 0.03 0.05 -0.27 -0.04 0.95 0.72 1st9A1 PHE 65 H 0.17 0.74 0.26 -0.55 8.34 8.96 1st9A1 PHE 65 HA -0.03 0.12 0.70 -0.75 4.62 4.66 1st9A1 PHE 65 HB2 -0.08 0.06 -0.04 -0.04 3.15 3.05 1st9A1 PHE 65 HB3 -0.12 -0.06 0.19 -0.04 3.06 3.03 1st9A1 PHE 65 HD2 -0.13 -0.01 -0.21 -0.04 7.28 6.89 1st9A1 PHE 65 HE2 -0.04 -0.03 -0.15 -0.04 7.38 7.12 1st9A1 PHE 65 HZ -0.00 -0.04 -0.14 -0.04 7.32 7.09 1st9A1 LEU 66 H -0.07 0.76 0.26 -0.55 8.37 8.77 1st9A1 LEU 66 HA -0.01 0.24 0.75 -0.75 4.35 4.57 1st9A1 LEU 66 HB2 0.04 0.02 -0.03 -0.04 1.64 1.63 1st9A1 LEU 66 HB3 0.10 0.00 0.27 -0.04 1.64 1.97 1st9A1 LEU 66 HG -0.29 -0.05 -0.18 -0.04 1.64 1.08 1st9A1 LEU 66 HD13 -0.02 0.04 -0.07 -0.04 0.93 0.84 1st9A1 LEU 66 HD23 -0.43 -0.01 -0.07 -0.04 0.89 0.34 1st9A1 ASN 67 H -0.05 0.55 0.35 -0.55 8.53 8.83 1st9A1 ASN 67 HA 0.00 0.19 0.84 -0.75 4.76 5.04 1st9A1 ASN 67 HB2 0.03 0.02 -0.19 -0.04 2.88 2.70 1st9A1 ASN 67 HB3 -0.02 -0.05 0.06 -0.04 2.79 2.74 1st9A1 ASN 67 HD21 -0.00 -0.05 -0.16 -0.04 7.03 6.77 1st9A1 ASN 67 HD22 -0.05 0.03 -0.18 -0.04 7.74 7.50 1st9A1 PHE 68 H 0.33 0.78 0.40 -0.55 8.34 9.30 1st9A1 PHE 68 HA 0.07 0.27 0.95 -0.75 4.62 5.15 1st9A1 PHE 68 HB2 0.04 0.02 0.25 -0.04 3.15 3.42 1st9A1 PHE 68 HB3 -0.01 -0.04 0.03 -0.04 3.06 3.00 1st9A1 PHE 68 HD2 0.04 0.08 -0.04 -0.04 7.28 7.32 1st9A1 PHE 68 HE2 -0.32 -0.08 -0.23 -0.04 7.38 6.71 1st9A1 PHE 68 HZ -0.64 0.06 -0.21 -0.04 7.32 6.48 1st9A1 TRP 69 H -0.12 0.57 0.36 -0.55 7.97 8.23 1st9A1 TRP 69 HA -0.10 0.06 0.79 -0.75 4.62 4.61 1st9A1 TRP 69 HB2 0.01 -0.02 -0.02 -0.04 3.23 3.15 1st9A1 TRP 69 HB3 0.03 0.08 -0.46 -0.04 3.23 2.83 1st9A1 TRP 69 HD1 -0.01 0.23 -0.32 -0.04 7.22 7.07 1st9A1 TRP 69 HE1 0.05 0.19 -0.56 -0.04 10.20 9.84 1st9A1 TRP 69 HE3 -0.64 0.13 -0.41 -0.04 7.59 6.64 1st9A1 TRP 69 HZ2 -0.08 0.02 -0.11 -0.04 7.44 7.24 1st9A1 TRP 69 HZ3 -1.97 -0.01 -0.26 -0.04 7.13 4.84 1st9A1 TRP 69 HH2 -0.44 0.01 -0.08 -0.04 7.19 6.64 1st9A1 GLY 70 H -0.20 0.26 0.22 -0.55 8.43 8.16 1st9A1 GLY 70 HA2 -0.82 0.11 0.72 -0.51 4.01 3.52 1st9A1 GLY 70 HA3 -0.83 0.07 0.36 -0.51 4.01 3.10 1st9A1 THR 71 H -0.36 0.17 0.12 -0.55 8.28 7.67 1st9A1 THR 71 HA -0.37 0.16 0.22 -0.75 4.39 3.64 1st9A1 THR 71 HB 0.29 0.09 0.07 -0.04 4.32 4.73 1st9A1 THR 71 HG23 -0.06 0.00 -0.07 -0.04 1.22 1.05 1st9A1 TRP 72 H -0.75 -0.00 -0.30 -0.55 7.97 6.37 1st9A1 TRP 72 HA 0.09 0.18 0.57 -0.75 4.62 4.71 1st9A1 TRP 72 HB2 0.03 0.00 0.07 -0.04 3.23 3.29 1st9A1 TRP 72 HB3 0.03 0.02 0.03 -0.04 3.23 3.26 1st9A1 TRP 72 HD1 -0.04 -0.04 0.02 -0.04 7.22 7.11 1st9A1 TRP 72 HE1 -0.08 0.00 0.03 -0.04 10.20 10.10 1st9A1 TRP 72 HE3 0.03 0.00 -0.27 -0.04 7.59 7.31 1st9A1 TRP 72 HZ2 -0.03 0.00 -0.03 -0.04 7.44 7.34 1st9A1 TRP 72 HZ3 0.02 0.01 -0.04 -0.04 7.13 7.09 1st9A1 TRP 72 HH2 0.00 0.05 -0.02 -0.04 7.19 7.18 1st9A1 CYS 73 H -0.55 0.33 -0.38 -0.55 8.50 7.35 1st9A1 CYS 73 HA -0.17 0.09 0.44 -0.75 4.58 4.19 1st9A1 CYS 73 HB2 -1.20 0.00 0.04 -0.04 2.97 1.77 1st9A1 CYS 73 HB3 -0.47 0.19 0.23 -0.04 2.97 2.87 1st9A1 GLU 74 H 0.08 0.22 0.25 -0.55 8.60 8.60 1st9A1 GLU 74 HA 0.06 0.09 0.39 -0.75 4.29 4.08 1st9A1 GLU 74 HB2 0.10 0.06 0.18 -0.04 2.09 2.38 1st9A1 GLU 74 HB3 0.07 0.03 0.10 -0.04 1.99 2.16 1st9A1 GLU 74 HG2 0.07 0.02 0.02 -0.04 2.34 2.41 1st9A1 GLU 74 HG3 0.06 -0.04 0.00 -0.04 2.34 2.32 1st9A1 PRO 75 HA 0.04 0.09 0.52 -0.51 4.44 4.57 1st9A1 PRO 75 HB2 0.03 0.05 0.08 -0.04 2.28 2.40 1st9A1 PRO 75 HB3 0.04 0.02 0.16 -0.04 2.02 2.20 1st9A1 PRO 75 HG2 0.01 0.16 0.10 -0.04 2.03 2.26 1st9A1 PRO 75 HG3 0.04 0.09 0.13 -0.04 2.03 2.25 1st9A1 PRO 75 HD2 0.03 -0.04 0.14 -0.04 3.68 3.77 1st9A1 PRO 75 HD3 0.06 0.15 0.15 -0.04 3.65 3.96 1st9A1 CYS 76 H 0.00 0.11 -0.55 -0.55 8.50 7.51 1st9A1 CYS 76 HA 0.07 0.08 0.45 -0.75 4.58 4.43 1st9A1 CYS 76 HB2 0.06 0.25 0.14 -0.04 2.97 3.37 1st9A1 CYS 76 HB3 0.30 -0.01 -0.01 -0.04 2.97 3.20 1st9A1 LYS 77 H 0.04 0.57 0.06 -0.55 8.42 8.53 1st9A1 LYS 77 HA -0.22 0.01 0.37 -0.75 4.32 3.72 1st9A1 LYS 77 HB2 0.02 0.08 0.16 -0.04 1.87 2.09 1st9A1 LYS 77 HB3 -0.03 -0.01 -0.02 -0.04 1.79 1.69 1st9A1 LYS 77 HG2 -0.26 -0.02 0.01 -0.04 1.46 1.15 1st9A1 LYS 77 HG3 0.08 0.07 -0.03 -0.04 1.46 1.54 1st9A1 LYS 77 HD2 0.10 -0.07 -0.19 -0.04 1.69 1.49 1st9A1 LYS 77 HD3 0.15 -0.02 -0.04 -0.04 1.68 1.73 1st9A1 LYS 77 HE2 0.26 -0.02 0.01 -0.04 2.99 3.20 1st9A1 LYS 77 HE3 0.20 0.13 -0.07 -0.04 2.99 3.20 1st9A1 LYS 78 H 0.01 0.46 -0.26 -0.55 8.42 8.07 1st9A1 LYS 78 HA -0.06 0.03 0.34 -0.75 4.32 3.88 1st9A1 LYS 78 HB2 0.03 0.02 0.09 -0.04 1.87 1.96 1st9A1 LYS 78 HB3 0.02 0.07 0.08 -0.04 1.79 1.92 1st9A1 LYS 78 HG2 0.08 -0.04 -0.04 -0.04 1.46 1.42 1st9A1 LYS 78 HG3 0.02 -0.01 -0.09 -0.04 1.46 1.34 1st9A1 LYS 78 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 1st9A1 LYS 78 HD3 0.05 -0.01 0.00 -0.04 1.68 1.68 1st9A1 LYS 78 HE2 0.15 -0.01 0.02 -0.04 2.99 3.11 1st9A1 LYS 78 HE3 0.08 0.00 0.00 -0.04 2.99 3.03 1st9A1 GLU 79 H -0.03 0.34 -0.30 -0.55 8.60 8.06 1st9A1 GLU 79 HA -0.29 0.08 0.61 -0.75 4.29 3.94 1st9A1 GLU 79 HB2 0.09 -0.01 0.14 -0.04 2.09 2.26 1st9A1 GLU 79 HB3 0.06 -0.08 0.14 -0.04 1.99 2.08 1st9A1 GLU 79 HG2 -0.04 0.27 0.16 -0.04 2.34 2.70 1st9A1 GLU 79 HG3 -0.16 -0.05 -0.20 -0.04 2.34 1.88 1st9A1 PHE 80 H 0.06 0.41 -0.17 -0.55 8.34 8.09 1st9A1 PHE 80 HA -0.04 -0.05 0.34 -0.75 4.62 4.11 1st9A1 PHE 80 HB2 -0.26 0.16 0.14 -0.04 3.15 3.15 1st9A1 PHE 80 HB3 -0.09 0.07 -0.05 -0.04 3.06 2.95 1st9A1 PHE 80 HD2 -0.08 0.13 -0.16 -0.04 7.28 7.12 1st9A1 PHE 80 HE2 -0.51 -0.06 -0.15 -0.04 7.38 6.63 1st9A1 PHE 80 HZ -2.32 -0.04 -0.17 -0.04 7.32 4.75 1st9A1 PRO 81 HA 0.09 0.15 0.52 -0.51 4.44 4.69 1st9A1 PRO 81 HB2 -0.09 -0.01 0.02 -0.04 2.28 2.15 1st9A1 PRO 81 HB3 0.03 0.04 0.09 -0.04 2.02 2.13 1st9A1 PRO 81 HG2 -0.02 0.03 0.07 -0.04 2.03 2.07 1st9A1 PRO 81 HG3 0.12 0.08 0.07 -0.04 2.03 2.26 1st9A1 PRO 81 HD2 -0.26 0.26 -0.15 -0.04 3.68 3.49 1st9A1 PRO 81 HD3 0.09 0.20 0.12 -0.04 3.65 4.02 1st9A1 TYR 82 H -0.25 0.27 -0.31 -0.55 8.29 7.46 1st9A1 TYR 82 HA 0.02 0.01 0.48 -0.75 4.56 4.31 1st9A1 TYR 82 HB2 -0.02 0.21 0.09 -0.04 3.06 3.30 1st9A1 TYR 82 HB3 -0.01 -0.14 0.03 -0.04 2.98 2.82 1st9A1 TYR 82 HD2 0.01 0.11 0.00 -0.04 7.15 7.24 1st9A1 TYR 82 HE2 0.02 -0.01 0.00 -0.04 6.85 6.82 1st9A1 MET 83 H -0.00 0.57 -0.08 -0.55 8.47 8.42 1st9A1 MET 83 HA -0.22 -0.01 0.37 -0.75 4.52 3.91 1st9A1 MET 83 HB2 -0.20 0.18 0.13 -0.04 2.15 2.22 1st9A1 MET 83 HB3 -0.66 -0.05 -0.07 -0.04 2.03 1.20 1st9A1 MET 83 HG2 -0.41 -0.04 -0.07 -0.04 2.63 2.07 1st9A1 MET 83 HG3 -0.15 0.08 -0.03 -0.04 2.56 2.41 1st9A1 MET 83 HE3 -0.62 -0.00 -0.12 -0.04 2.10 1.31 1st9A1 ALA 84 H 0.17 0.55 -0.14 -0.55 8.40 8.43 1st9A1 ALA 84 HA 0.37 -0.05 0.43 -0.75 4.34 4.35 1st9A1 ALA 84 HB3 0.18 0.04 0.13 -0.04 1.41 1.71 1st9A1 ASN 85 H 0.13 0.48 -0.18 -0.55 8.53 8.41 1st9A1 ASN 85 HA 0.11 0.05 0.35 -0.75 4.76 4.51 1st9A1 ASN 85 HB2 0.11 0.11 0.15 -0.04 2.88 3.21 1st9A1 ASN 85 HB3 0.11 0.00 0.12 -0.04 2.79 2.98 1st9A1 ASN 85 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 1st9A1 ASN 85 HD22 0.04 -0.03 -0.05 -0.04 7.74 7.66 1st9A1 GLN 86 H 0.10 0.58 -0.09 -0.55 8.47 8.52 1st9A1 GLN 86 HA 0.18 0.03 0.51 -0.75 4.36 4.33 1st9A1 GLN 86 HB2 0.01 0.10 0.06 -0.04 2.15 2.27 1st9A1 GLN 86 HB3 0.19 -0.03 -0.05 -0.04 2.02 2.10 1st9A1 GLN 86 HG2 0.08 0.08 0.07 -0.04 2.40 2.59 1st9A1 GLN 86 HG3 0.06 -0.06 -0.05 -0.04 2.39 2.30 1st9A1 GLN 86 HE21 0.06 -0.00 -0.06 -0.04 6.97 6.93 1st9A1 GLN 86 HE22 0.05 -0.03 -0.08 -0.04 7.69 7.59 1st9A1 TYR 87 H 0.19 0.59 -0.22 -0.55 8.29 8.30 1st9A1 TYR 87 HA 0.06 -0.02 0.44 -0.75 4.56 4.28 1st9A1 TYR 87 HB2 -0.03 0.09 0.09 -0.04 3.06 3.18 1st9A1 TYR 87 HB3 0.13 0.15 0.10 -0.04 2.98 3.32 1st9A1 TYR 87 HD2 0.06 0.02 -0.09 -0.04 7.15 7.10 1st9A1 TYR 87 HE2 0.08 0.12 0.11 -0.04 6.85 7.12 1st9A1 LYS 88 H 0.17 0.41 -0.29 -0.55 8.42 8.16 1st9A1 LYS 88 HA -0.02 0.01 0.43 -0.75 4.32 3.98 1st9A1 LYS 88 HB2 0.08 0.26 0.14 -0.04 1.87 2.31 1st9A1 LYS 88 HB3 0.03 -0.07 0.04 -0.04 1.79 1.75 1st9A1 LYS 88 HG2 0.07 -0.06 0.07 -0.04 1.46 1.50 1st9A1 LYS 88 HG3 0.13 0.22 0.14 -0.04 1.46 1.90 1st9A1 LYS 88 HD2 0.07 -0.01 0.06 -0.04 1.69 1.77 1st9A1 LYS 88 HD3 0.04 -0.05 0.03 -0.04 1.68 1.66 1st9A1 LYS 88 HE2 0.06 -0.02 0.01 -0.04 2.99 2.99 1st9A1 LYS 88 HE3 0.08 0.04 -0.03 -0.04 2.99 3.04 1st9A1 HIS 89 H 0.13 0.33 -0.37 -0.55 8.41 7.96 1st9A1 HIS 89 HA -0.15 0.08 0.65 -0.75 4.63 4.46 1st9A1 HIS 89 HB2 -0.09 -0.04 0.08 -0.04 3.26 3.18 1st9A1 HIS 89 HB3 -0.21 0.14 0.13 -0.04 3.20 3.21 1st9A1 HIS 89 HD2 -1.91 0.02 -0.14 -0.04 6.97 4.90 1st9A1 HIS 89 HE1 -0.11 -0.03 -0.00 -0.04 7.75 7.57 1st9A1 PHE 90 H 0.11 0.35 -0.00 -0.55 8.34 8.25 1st9A1 PHE 90 HA -0.13 0.18 0.66 -0.75 4.62 4.57 1st9A1 PHE 90 HB2 -0.03 0.06 0.01 -0.04 3.15 3.15 1st9A1 PHE 90 HB3 -0.04 -0.03 -0.01 -0.04 3.06 2.94 1st9A1 PHE 90 HD2 -0.02 0.11 -0.06 -0.04 7.28 7.27 1st9A1 PHE 90 HE2 -0.22 -0.03 -0.07 -0.04 7.38 7.03 1st9A1 PHE 90 HZ -0.73 0.02 -0.01 -0.04 7.32 6.56 1st9A1 LYS 91 H -0.22 0.57 0.05 -0.55 8.42 8.28 1st9A1 LYS 91 HA -0.15 0.29 0.55 -0.75 4.32 4.26 1st9A1 LYS 91 HB2 -1.05 0.07 0.19 -0.04 1.87 1.03 1st9A1 LYS 91 HB3 -0.33 -0.01 0.12 -0.04 1.79 1.53 1st9A1 LYS 91 HG2 -0.13 -0.03 -0.05 -0.04 1.46 1.21 1st9A1 LYS 91 HG3 -0.18 0.03 0.13 -0.04 1.46 1.39 1st9A1 LYS 91 HD2 -0.32 0.01 0.05 -0.04 1.69 1.39 1st9A1 LYS 91 HD3 -0.19 0.00 0.01 -0.04 1.68 1.46 1st9A1 LYS 91 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1st9A1 LYS 91 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1st9A1 SER 92 H -0.15 0.19 -0.26 -0.55 8.46 7.70 1st9A1 SER 92 HA -0.07 0.11 0.56 -0.75 4.49 4.33 1st9A1 SER 92 HB2 -0.09 -0.02 0.15 -0.04 3.95 3.95 1st9A1 SER 92 HB3 -0.10 -0.03 0.07 -0.04 3.93 3.83 1st9A1 GLN 93 H -0.06 0.33 -0.61 -0.55 8.47 7.59 1st9A1 GLN 93 HA -0.03 0.16 0.84 -0.75 4.36 4.57 1st9A1 GLN 93 HB2 0.09 0.03 0.11 -0.04 2.15 2.34 1st9A1 GLN 93 HB3 0.03 0.01 0.17 -0.04 2.02 2.19 1st9A1 GLN 93 HG2 -0.15 0.02 -0.09 -0.04 2.40 2.13 1st9A1 GLN 93 HG3 -0.29 0.09 -0.04 -0.04 2.39 2.11 1st9A1 GLN 93 HE21 -0.51 -0.09 -0.05 -0.04 6.97 6.28 1st9A1 GLN 93 HE22 -1.03 0.25 -0.05 -0.04 7.69 6.81 1st9A1 GLY 94 H -0.00 0.38 -0.08 -0.55 8.43 8.18 1st9A1 GLY 94 HA2 0.02 0.01 0.33 -0.51 4.01 3.86 1st9A1 GLY 94 HA3 0.02 0.10 0.63 -0.51 4.01 4.25 1st9A1 VAL 95 H 0.07 0.36 0.03 -0.55 8.24 8.15 1st9A1 VAL 95 HA 0.06 0.25 0.91 -0.75 4.13 4.59 1st9A1 VAL 95 HB 0.10 -0.08 -0.07 -0.04 2.12 2.03 1st9A1 VAL 95 HG13 -0.00 -0.04 -0.26 -0.04 0.97 0.62 1st9A1 VAL 95 HG23 0.02 0.02 -0.18 -0.04 0.95 0.77 1st9A1 GLU 96 H 0.09 0.87 0.28 -0.55 8.60 9.29 1st9A1 GLU 96 HA 0.28 0.10 0.84 -0.75 4.29 4.76 1st9A1 GLU 96 HB2 0.10 0.05 -0.02 -0.04 2.09 2.18 1st9A1 GLU 96 HB3 0.09 0.02 0.03 -0.04 1.99 2.09 1st9A1 GLU 96 HG2 0.09 -0.04 -0.07 -0.04 2.34 2.28 1st9A1 GLU 96 HG3 0.10 0.07 -0.23 -0.04 2.34 2.23 1st9A1 ILE 97 H 0.05 0.18 0.15 -0.55 8.25 8.08 1st9A1 ILE 97 HA 0.01 0.21 0.91 -0.75 4.18 4.56 1st9A1 ILE 97 HB -0.60 -0.06 0.07 -0.04 1.89 1.27 1st9A1 ILE 97 HG12 -0.52 0.03 -0.06 -0.04 1.49 0.90 1st9A1 ILE 97 HG13 -0.23 -0.01 -0.19 -0.04 1.21 0.74 1st9A1 ILE 97 HG23 -0.55 0.01 -0.21 -0.04 0.93 0.14 1st9A1 ILE 97 HD13 -1.01 -0.01 -0.10 -0.04 0.88 -0.28 1st9A1 VAL 98 H 0.05 0.59 0.10 -0.55 8.24 8.43 1st9A1 VAL 98 HA 0.10 0.22 0.64 -0.75 4.13 4.34 1st9A1 VAL 98 HB 0.09 -0.02 0.01 -0.04 2.12 2.17 1st9A1 VAL 98 HG13 0.16 -0.04 -0.29 -0.04 0.97 0.77 1st9A1 VAL 98 HG23 0.09 0.01 -0.27 -0.04 0.95 0.74 1st9A1 ALA 99 H 0.18 0.65 0.12 -0.55 8.40 8.81 1st9A1 ALA 99 HA 0.11 0.21 0.89 -0.75 4.34 4.79 1st9A1 ALA 99 HB3 0.17 -0.00 0.04 -0.04 1.41 1.57 1st9A1 VAL 100 H -0.10 0.59 0.22 -0.55 8.24 8.40 1st9A1 VAL 100 HA -0.10 0.07 0.61 -0.75 4.13 3.96 1st9A1 VAL 100 HB -1.07 0.01 0.07 -0.04 2.12 1.08 1st9A1 VAL 100 HG13 -0.36 -0.03 -0.23 -0.04 0.97 0.31 1st9A1 VAL 100 HG23 -0.64 0.03 -0.19 -0.04 0.95 0.12 1st9A1 ASN 101 H -0.13 0.72 0.40 -0.55 8.53 8.98 1st9A1 ASN 101 HA -1.48 0.26 0.77 -0.75 4.76 3.56 1st9A1 ASN 101 HB2 -0.78 0.05 0.03 -0.04 2.88 2.14 1st9A1 ASN 101 HB3 -0.30 0.01 0.15 -0.04 2.79 2.61 1st9A1 ASN 101 HD21 -0.79 -0.14 -0.00 -0.04 7.03 6.06 1st9A1 ASN 101 HD22 -2.52 0.07 -0.09 -0.04 7.74 5.16 1st9A1 VAL 102 H -0.53 0.58 0.34 -0.55 8.24 8.09 1st9A1 VAL 102 HA -0.10 0.07 0.73 -0.75 4.13 4.08 1st9A1 VAL 102 HB -0.06 -0.03 0.19 -0.04 2.12 2.18 1st9A1 VAL 102 HG13 0.03 0.00 -0.05 -0.04 0.97 0.92 1st9A1 VAL 102 HG23 0.03 0.03 -0.01 -0.04 0.95 0.97 1st9A1 GLY 103 H -0.11 0.29 0.04 -0.55 8.43 8.11 1st9A1 GLY 103 HA2 -0.04 0.14 0.28 -0.51 4.01 3.88 1st9A1 GLY 103 HA3 -0.02 0.08 0.11 -0.51 4.01 3.66 1st9A1 GLU 104 H -0.15 -0.00 -0.37 -0.55 8.60 7.54 1st9A1 GLU 104 HA -0.02 0.18 0.52 -0.75 4.29 4.21 1st9A1 GLU 104 HB2 -0.18 -0.02 -0.03 -0.04 2.09 1.83 1st9A1 GLU 104 HB3 -0.03 -0.10 0.10 -0.04 1.99 1.92 1st9A1 GLU 104 HG2 0.05 0.07 -0.02 -0.04 2.34 2.40 1st9A1 GLU 104 HG3 -0.02 0.18 -0.06 -0.04 2.34 2.41 1st9A1 SER 105 H -0.00 0.07 0.16 -0.55 8.46 8.14 1st9A1 SER 105 HA -0.00 0.23 0.53 -0.75 4.49 4.49 1st9A1 SER 105 HB2 0.01 0.01 0.16 -0.04 3.95 4.09 1st9A1 SER 105 HB3 0.01 0.15 0.14 -0.04 3.93 4.18 1st9A1 LYS 106 H 0.01 0.23 0.17 -0.55 8.42 8.28 1st9A1 LYS 106 HA 0.05 0.09 0.44 -0.75 4.32 4.14 1st9A1 LYS 106 HB2 0.01 -0.02 0.17 -0.04 1.87 1.99 1st9A1 LYS 106 HB3 0.03 0.13 0.09 -0.04 1.79 2.01 1st9A1 LYS 106 HG2 0.03 -0.01 0.03 -0.04 1.46 1.47 1st9A1 LYS 106 HG3 0.02 -0.03 0.09 -0.04 1.46 1.50 1st9A1 LYS 106 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1st9A1 LYS 106 HD3 0.02 0.28 0.05 -0.04 1.68 1.99 1st9A1 LYS 106 HE2 0.02 0.01 -0.08 -0.04 2.99 2.90 1st9A1 LYS 106 HE3 0.03 0.15 0.01 -0.04 2.99 3.14 1st9A1 ILE 107 H 0.03 0.10 -0.09 -0.55 8.25 7.73 1st9A1 ILE 107 HA 0.05 0.15 0.46 -0.75 4.18 4.08 1st9A1 ILE 107 HB -0.00 0.05 0.09 -0.04 1.89 1.98 1st9A1 ILE 107 HG12 0.01 0.05 -0.01 -0.04 1.49 1.50 1st9A1 ILE 107 HG13 0.06 -0.01 -0.15 -0.04 1.21 1.08 1st9A1 ILE 107 HG23 0.03 0.00 -0.01 -0.04 0.93 0.91 1st9A1 ILE 107 HD13 -0.03 0.01 0.04 -0.04 0.88 0.86 1st9A1 ALA 108 H 0.06 0.01 -0.21 -0.55 8.40 7.72 1st9A1 ALA 108 HA 0.11 0.11 0.44 -0.75 4.34 4.25 1st9A1 ALA 108 HB3 0.06 0.00 0.08 -0.04 1.41 1.51 1st9A1 VAL 109 H 0.08 0.54 -0.24 -0.55 8.24 8.08 1st9A1 VAL 109 HA 0.23 0.02 0.41 -0.75 4.13 4.04 1st9A1 VAL 109 HB 0.10 0.09 0.05 -0.04 2.12 2.32 1st9A1 VAL 109 HG13 0.29 0.00 -0.16 -0.04 0.97 1.06 1st9A1 VAL 109 HG23 -0.10 -0.01 -0.15 -0.04 0.95 0.65 1st9A1 HIS 110 H 0.21 0.66 -0.03 -0.55 8.41 8.71 1st9A1 HIS 110 HA 0.07 0.01 0.43 -0.75 4.63 4.39 1st9A1 HIS 110 HB2 0.04 -0.01 0.13 -0.04 3.26 3.39 1st9A1 HIS 110 HB3 0.05 0.05 0.23 -0.04 3.20 3.49 1st9A1 HIS 110 HD2 0.02 -0.02 -0.00 -0.04 6.97 6.93 1st9A1 HIS 110 HE1 0.01 0.01 -0.06 -0.04 7.75 7.67 1st9A1 ASN 111 H 0.23 0.57 -0.16 -0.55 8.53 8.61 1st9A1 ASN 111 HA 0.04 0.03 0.39 -0.75 4.76 4.46 1st9A1 ASN 111 HB2 0.15 0.08 0.17 -0.04 2.88 3.24 1st9A1 ASN 111 HB3 0.10 -0.02 0.02 -0.04 2.79 2.85 1st9A1 ASN 111 HD21 0.09 -0.04 -0.02 -0.04 7.03 7.02 1st9A1 ASN 111 HD22 0.10 -0.03 -0.02 -0.04 7.74 7.74 1st9A1 PHE 112 H 0.27 0.43 -0.20 -0.55 8.34 8.30 1st9A1 PHE 112 HA 0.09 0.04 0.44 -0.75 4.62 4.43 1st9A1 PHE 112 HB2 0.13 0.00 0.12 -0.04 3.15 3.37 1st9A1 PHE 112 HB3 0.15 0.09 0.15 -0.04 3.06 3.42 1st9A1 PHE 112 HD2 -0.29 0.03 -0.17 -0.04 7.28 6.82 1st9A1 PHE 112 HE2 -1.63 0.06 -0.07 -0.04 7.38 5.70 1st9A1 PHE 112 HZ -1.02 -0.00 -0.15 -0.04 7.32 6.11 1st9A1 MET 113 H 0.14 0.62 -0.07 -0.55 8.47 8.61 1st9A1 MET 113 HA -0.10 -0.02 0.34 -0.75 4.52 3.99 1st9A1 MET 113 HB2 -0.08 0.12 0.19 -0.04 2.15 2.33 1st9A1 MET 113 HB3 -0.11 0.03 0.02 -0.04 2.03 1.92 1st9A1 MET 113 HG2 -0.04 -0.03 0.00 -0.04 2.63 2.51 1st9A1 MET 113 HG3 0.13 0.13 0.04 -0.04 2.56 2.83 1st9A1 MET 113 HE3 -0.06 0.01 -0.02 -0.04 2.10 2.00 1st9A1 LYS 114 H -0.19 0.54 -0.16 -0.55 8.42 8.07 1st9A1 LYS 114 HA -0.16 0.03 0.45 -0.75 4.32 3.89 1st9A1 LYS 114 HB2 -0.18 0.08 0.14 -0.04 1.87 1.88 1st9A1 LYS 114 HB3 -0.14 -0.03 0.04 -0.04 1.79 1.62 1st9A1 LYS 114 HG2 -0.62 0.19 0.07 -0.04 1.46 1.07 1st9A1 LYS 114 HG3 -0.35 -0.06 -0.00 -0.04 1.46 1.00 1st9A1 LYS 114 HD2 -0.12 0.00 0.02 -0.04 1.69 1.55 1st9A1 LYS 114 HD3 -0.19 0.00 -0.07 -0.04 1.68 1.39 1st9A1 LYS 114 HE2 -0.21 -0.04 -0.02 -0.04 2.99 2.69 1st9A1 LYS 114 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1st9A1 SER 115 H -0.16 0.47 -0.16 -0.55 8.46 8.06 1st9A1 SER 115 HA -0.25 0.01 0.42 -0.75 4.49 3.92 1st9A1 SER 115 HB2 -0.26 0.07 0.19 -0.04 3.95 3.90 1st9A1 SER 115 HB3 -0.51 -0.06 0.05 -0.04 3.93 3.37 1st9A1 TYR 116 H -0.23 0.40 -0.29 -0.55 8.29 7.62 1st9A1 TYR 116 HA -0.24 0.16 0.76 -0.75 4.56 4.48 1st9A1 TYR 116 HB2 -0.70 0.05 0.01 -0.04 3.06 2.38 1st9A1 TYR 116 HB3 -0.28 -0.08 0.05 -0.04 2.98 2.63 1st9A1 TYR 116 HD2 -0.81 0.10 0.03 -0.04 7.15 6.42 1st9A1 TYR 116 HE2 -0.37 -0.02 -0.02 -0.04 6.85 6.40 1st9A1 GLY 117 H -0.15 0.32 -0.29 -0.55 8.43 7.76 1st9A1 GLY 117 HA2 -0.09 0.04 0.27 -0.51 4.01 3.72 1st9A1 GLY 117 HA3 -0.05 -0.01 0.30 -0.51 4.01 3.74 1st9A1 VAL 118 H -0.15 0.47 -0.01 -0.55 8.24 7.99 1st9A1 VAL 118 HA -0.37 0.02 0.38 -0.75 4.13 3.41 1st9A1 VAL 118 HB -0.26 -0.04 0.13 -0.04 2.12 1.91 1st9A1 VAL 118 HG13 -1.02 -0.02 -0.13 -0.04 0.97 -0.24 1st9A1 VAL 118 HG23 -0.15 0.01 -0.08 -0.04 0.95 0.68 1st9A1 ASN 119 H -0.41 0.11 0.21 -0.55 8.53 7.90 1st9A1 ASN 119 HA -0.07 0.17 0.79 -0.75 4.76 4.89 1st9A1 ASN 119 HB2 0.14 -0.02 0.16 -0.04 2.88 3.12 1st9A1 ASN 119 HB3 0.04 0.06 -0.03 -0.04 2.79 2.82 1st9A1 ASN 119 HD21 0.27 0.32 0.12 -0.04 7.03 7.70 1st9A1 ASN 119 HD22 0.17 -0.05 0.03 -0.04 7.74 7.85 1st9A1 PHE 120 H -0.86 0.10 -0.07 -0.55 8.34 6.96 1st9A1 PHE 120 HA -0.23 0.22 0.81 -0.75 4.62 4.67 1st9A1 PHE 120 HB2 -0.58 0.12 0.10 -0.04 3.15 2.74 1st9A1 PHE 120 HB3 -1.61 0.04 -0.06 -0.04 3.06 1.38 1st9A1 PHE 120 HD2 -0.23 0.15 -0.26 -0.04 7.28 6.90 1st9A1 PHE 120 HE2 -0.10 0.00 -0.13 -0.04 7.38 7.11 1st9A1 PHE 120 HZ -0.20 0.01 -0.08 -0.04 7.32 7.02 1st9A1 PRO 121 HA 0.08 -0.03 0.49 -0.51 4.44 4.46 1st9A1 PRO 121 HB2 0.11 0.08 0.16 -0.04 2.28 2.59 1st9A1 PRO 121 HB3 0.10 -0.04 0.04 -0.04 2.02 2.08 1st9A1 PRO 121 HG2 0.11 0.08 0.11 -0.04 2.03 2.29 1st9A1 PRO 121 HG3 0.10 0.01 0.07 -0.04 2.03 2.17 1st9A1 PRO 121 HD2 0.04 0.27 0.33 -0.04 3.68 4.28 1st9A1 PRO 121 HD3 0.10 0.14 0.26 -0.04 3.65 4.11 1st9A1 VAL 122 H 0.10 0.17 0.24 -0.55 8.24 8.19 1st9A1 VAL 122 HA 0.24 0.23 0.91 -0.75 4.13 4.76 1st9A1 VAL 122 HB 0.13 -0.10 0.13 -0.04 2.12 2.25 1st9A1 VAL 122 HG13 0.43 0.01 -0.11 -0.04 0.97 1.26 1st9A1 VAL 122 HG23 0.10 0.06 -0.14 -0.04 0.95 0.93 1st9A1 VAL 123 H 0.15 0.52 0.16 -0.55 8.24 8.53 1st9A1 VAL 123 HA 0.07 0.27 0.86 -0.75 4.13 4.59 1st9A1 VAL 123 HB 0.05 -0.05 -0.21 -0.04 2.12 1.86 1st9A1 VAL 123 HG13 0.12 0.00 -0.41 -0.04 0.97 0.65 1st9A1 VAL 123 HG23 -0.02 -0.02 -0.30 -0.04 0.95 0.58 1st9A1 LEU 124 H 0.01 0.53 0.18 -0.55 8.37 8.54 1st9A1 LEU 124 HA -0.09 0.14 0.89 -0.75 4.35 4.54 1st9A1 LEU 124 HB2 -0.00 0.06 0.15 -0.04 1.64 1.81 1st9A1 LEU 124 HB3 -0.03 0.01 -0.02 -0.04 1.64 1.56 1st9A1 LEU 124 HG -0.03 0.01 -0.25 -0.04 1.64 1.33 1st9A1 LEU 124 HD13 0.05 -0.02 -0.32 -0.04 0.93 0.60 1st9A1 LEU 124 HD23 0.00 0.07 -0.24 -0.04 0.89 0.68 1st9A1 ASP 125 H -0.13 0.70 0.25 -0.55 8.40 8.67 1st9A1 ASP 125 HA -0.07 0.08 0.78 -0.75 4.63 4.66 1st9A1 ASP 125 HB2 -0.14 0.09 0.04 -0.04 2.71 2.67 1st9A1 ASP 125 HB3 -0.07 0.13 0.28 -0.04 2.70 3.00 1st9A1 THR 126 H -0.03 0.38 0.06 -0.55 8.28 8.15 1st9A1 THR 126 HA -0.04 0.07 0.03 -0.75 4.39 3.70 1st9A1 THR 126 HB -0.01 0.06 0.04 -0.04 4.32 4.37 1st9A1 THR 126 HG23 -0.01 0.07 0.02 -0.04 1.22 1.25 1st9A1 ASP 127 H -0.01 -0.06 -0.19 -0.55 8.40 7.59 1st9A1 ASP 127 HA -0.01 0.33 0.92 -0.75 4.63 5.11 1st9A1 ASP 127 HB2 -0.00 0.09 0.17 -0.04 2.71 2.92 1st9A1 ASP 127 HB3 -0.00 0.04 -0.05 -0.04 2.70 2.64 1st9A1 ARG 128 H -0.01 0.29 -0.17 -0.55 8.46 8.02 1st9A1 ARG 128 HA 0.01 -0.03 0.30 -0.75 4.34 3.86 1st9A1 ARG 128 HB2 -0.00 0.26 -0.04 -0.04 1.90 2.08 1st9A1 ARG 128 HB3 0.00 -0.01 0.16 -0.04 1.80 1.91 1st9A1 ARG 128 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.56 1st9A1 ARG 128 HG3 -0.00 0.00 -0.27 -0.04 1.67 1.36 1st9A1 ARG 128 HD2 -0.00 0.04 -0.09 -0.04 3.22 3.12 1st9A1 ARG 128 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 1st9A1 GLN 129 H 0.00 -0.02 -0.46 -0.55 8.47 7.45 1st9A1 GLN 129 HA 0.01 0.19 0.36 -0.75 4.36 4.17 1st9A1 GLN 129 HB2 0.02 -0.11 0.05 -0.04 2.15 2.07 1st9A1 GLN 129 HB3 0.03 0.08 -0.01 -0.04 2.02 2.08 1st9A1 GLN 129 HG2 0.01 0.08 -0.01 -0.04 2.40 2.44 1st9A1 GLN 129 HG3 0.01 -0.01 -0.04 -0.04 2.39 2.31 1st9A1 GLN 129 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 1st9A1 GLN 129 HE22 0.01 -0.05 0.01 -0.04 7.69 7.62 1st9A1 VAL 130 H 0.01 -0.04 -0.14 -0.55 8.24 7.52 1st9A1 VAL 130 HA 0.11 0.22 0.58 -0.75 4.13 4.28 1st9A1 VAL 130 HB -0.09 -0.09 0.01 -0.04 2.12 1.91 1st9A1 VAL 130 HG13 -0.27 0.05 -0.16 -0.04 0.97 0.55 1st9A1 VAL 130 HG23 -0.11 0.01 -0.07 -0.04 0.95 0.74 1st9A1 LEU 131 H 0.09 -0.05 -0.21 -0.55 8.37 7.66 1st9A1 LEU 131 HA -0.25 0.07 0.35 -0.75 4.35 3.76 1st9A1 LEU 131 HB2 0.05 -0.10 0.07 -0.04 1.64 1.62 1st9A1 LEU 131 HB3 0.00 0.12 0.10 -0.04 1.64 1.83 1st9A1 LEU 131 HG -0.10 0.08 -0.13 -0.04 1.64 1.46 1st9A1 LEU 131 HD13 -0.08 0.00 -0.09 -0.04 0.93 0.72 1st9A1 LEU 131 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 1st9A1 ASP 132 H 0.01 0.45 -0.31 -0.55 8.40 8.00 1st9A1 ASP 132 HA -0.03 0.07 0.41 -0.75 4.63 4.33 1st9A1 ASP 132 HB2 -0.00 0.06 0.16 -0.04 2.71 2.88 1st9A1 ASP 132 HB3 -0.01 -0.01 0.04 -0.04 2.70 2.68 1st9A1 ALA 133 H 0.03 0.35 -0.17 -0.55 8.40 8.07 1st9A1 ALA 133 HA -0.06 0.03 0.43 -0.75 4.34 3.98 1st9A1 ALA 133 HB3 0.02 0.00 0.12 -0.04 1.41 1.51 1st9A1 TYR 134 H 0.08 0.36 -0.35 -0.55 8.29 7.82 1st9A1 TYR 134 HA -0.24 0.14 0.70 -0.75 4.56 4.41 1st9A1 TYR 134 HB2 -0.46 0.02 0.03 -0.04 3.06 2.60 1st9A1 TYR 134 HB3 -0.67 -0.05 0.02 -0.04 2.98 2.24 1st9A1 TYR 134 HD2 -1.06 0.06 -0.04 -0.04 7.15 6.07 1st9A1 TYR 134 HE2 -0.05 -0.00 -0.08 -0.04 6.85 6.68 1st9A1 ASP 135 H -0.05 0.26 -0.43 -0.55 8.40 7.63 1st9A1 ASP 135 HA -0.03 0.01 0.27 -0.75 4.63 4.13 1st9A1 ASP 135 HB2 -0.03 0.04 -0.19 -0.04 2.71 2.49 1st9A1 ASP 135 HB3 0.02 0.08 0.03 -0.04 2.70 2.78 1st9A1 VAL 136 H -0.11 0.38 -0.12 -0.55 8.24 7.85 1st9A1 VAL 136 HA -0.02 0.07 0.45 -0.75 4.13 3.87 1st9A1 VAL 136 HB -0.30 -0.09 0.04 -0.04 2.12 1.73 1st9A1 VAL 136 HG13 -0.12 0.00 -0.25 -0.04 0.97 0.55 1st9A1 VAL 136 HG23 -0.53 -0.01 -0.14 -0.04 0.95 0.23 1st9A1 SER 137 H -0.02 0.13 0.07 -0.55 8.46 8.10 1st9A1 SER 137 HA 0.00 0.11 0.71 -0.75 4.49 4.56 1st9A1 SER 137 HB2 -0.00 0.02 0.17 -0.04 3.95 4.10 1st9A1 SER 137 HB3 0.01 -0.05 0.08 -0.04 3.93 3.92 1st9A1 PRO 138 HA 0.06 0.03 0.40 -0.51 4.44 4.43 1st9A1 PRO 138 HB2 0.03 0.08 -0.08 -0.04 2.28 2.26 1st9A1 PRO 138 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 1st9A1 PRO 138 HG2 -0.01 0.05 -0.02 -0.04 2.03 2.01 1st9A1 PRO 138 HG3 0.00 0.05 0.03 -0.04 2.03 2.08 1st9A1 PRO 138 HD2 -0.01 0.03 0.20 -0.04 3.68 3.86 1st9A1 PRO 138 HD3 0.01 0.13 0.17 -0.04 3.65 3.91 1st9A1 LEU 139 H 0.06 0.13 0.16 -0.55 8.37 8.17 1st9A1 LEU 139 HA 0.03 0.14 0.73 -0.75 4.35 4.50 1st9A1 LEU 139 HB2 -0.11 -0.07 0.06 -0.04 1.64 1.47 1st9A1 LEU 139 HB3 -0.05 -0.01 0.05 -0.04 1.64 1.59 1st9A1 LEU 139 HG 0.07 0.08 -0.16 -0.04 1.64 1.59 1st9A1 LEU 139 HD13 -0.11 -0.05 -0.17 -0.04 0.93 0.56 1st9A1 LEU 139 HD23 0.07 0.06 -0.31 -0.04 0.89 0.67 1st9A1 PRO 140 HA 0.07 0.25 0.50 -0.51 4.44 4.75 1st9A1 PRO 140 HB2 0.03 0.10 -0.16 -0.04 2.28 2.21 1st9A1 PRO 140 HB3 0.07 -0.02 0.03 -0.04 2.02 2.05 1st9A1 PRO 140 HG2 0.02 0.12 -0.43 -0.04 2.03 1.69 1st9A1 PRO 140 HG3 0.03 0.06 -0.27 -0.04 2.03 1.80 1st9A1 PRO 140 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 1st9A1 PRO 140 HD3 0.02 -0.08 -0.01 -0.04 3.65 3.53 1st9A1 THR 141 H 0.11 0.29 0.33 -0.55 8.28 8.46 1st9A1 THR 141 HA -0.11 0.23 0.81 -0.75 4.39 4.57 1st9A1 THR 141 HB -0.01 -0.09 0.09 -0.04 4.32 4.27 1st9A1 THR 141 HG23 -0.37 0.01 -0.13 -0.04 1.22 0.69 1st9A1 THR 142 H -0.31 0.65 0.33 -0.55 8.28 8.40 1st9A1 THR 142 HA -0.08 0.33 1.11 -0.75 4.39 4.99 1st9A1 THR 142 HB -0.35 -0.01 0.06 -0.04 4.32 3.98 1st9A1 THR 142 HG23 -0.85 -0.01 -0.30 -0.04 1.22 0.03 1st9A1 PHE 143 H 0.09 0.70 0.39 -0.55 8.34 8.97 1st9A1 PHE 143 HA -0.08 0.21 1.05 -0.75 4.62 5.04 1st9A1 PHE 143 HB2 0.03 -0.04 0.16 -0.04 3.15 3.26 1st9A1 PHE 143 HB3 0.09 0.03 0.02 -0.04 3.06 3.16 1st9A1 PHE 143 HD2 0.14 0.04 -0.04 -0.04 7.28 7.37 1st9A1 PHE 143 HE2 -0.07 -0.01 -0.10 -0.04 7.38 7.16 1st9A1 PHE 143 HZ -0.01 0.17 -0.10 -0.04 7.32 7.35 1st9A1 LEU 144 H -0.06 0.77 0.33 -0.55 8.37 8.86 1st9A1 LEU 144 HA -0.06 0.18 0.88 -0.75 4.35 4.59 1st9A1 LEU 144 HB2 -0.09 -0.11 0.20 -0.04 1.64 1.60 1st9A1 LEU 144 HB3 -0.05 0.11 -0.02 -0.04 1.64 1.65 1st9A1 LEU 144 HG -0.34 -0.02 -0.22 -0.04 1.64 1.02 1st9A1 LEU 144 HD13 -0.36 0.02 -0.09 -0.04 0.93 0.46 1st9A1 LEU 144 HD23 -0.32 0.01 -0.24 -0.04 0.89 0.31 1st9A1 ILE 145 H 0.04 0.70 0.34 -0.55 8.25 8.78 1st9A1 ILE 145 HA 0.06 0.22 0.80 -0.75 4.18 4.50 1st9A1 ILE 145 HB 0.06 0.02 0.19 -0.04 1.89 2.12 1st9A1 ILE 145 HG12 0.13 -0.03 -0.27 -0.04 1.49 1.28 1st9A1 ILE 145 HG13 0.14 -0.07 -0.39 -0.04 1.21 0.84 1st9A1 ILE 145 HG23 0.05 0.04 -0.26 -0.04 0.93 0.72 1st9A1 ILE 145 HD13 0.13 -0.01 -0.11 -0.04 0.88 0.85 1st9A1 ASN 146 H 0.03 0.54 0.33 -0.55 8.53 8.88 1st9A1 ASN 146 HA 0.03 0.28 0.73 -0.75 4.76 5.04 1st9A1 ASN 146 HB2 0.02 0.12 0.17 -0.04 2.88 3.15 1st9A1 ASN 146 HB3 0.02 0.04 0.10 -0.04 2.79 2.91 1st9A1 ASN 146 HD21 0.01 0.06 -0.06 -0.04 7.03 7.00 1st9A1 ASN 146 HD22 0.02 0.09 -0.03 -0.04 7.74 7.78 1st9A1 PRO 147 HA 0.02 0.38 0.34 -0.51 4.44 4.67 1st9A1 PRO 147 HB2 0.02 -0.04 -0.06 -0.04 2.28 2.15 1st9A1 PRO 147 HB3 0.02 0.06 -0.16 -0.04 2.02 1.90 1st9A1 PRO 147 HG2 0.02 -0.02 -0.11 -0.04 2.03 1.88 1st9A1 PRO 147 HG3 0.02 0.13 -0.27 -0.04 2.03 1.87 1st9A1 PRO 147 HD2 0.02 0.02 0.12 -0.04 3.68 3.80 1st9A1 PRO 147 HD3 0.02 0.39 0.17 -0.04 3.65 4.19 1st9A1 GLU 148 H 0.01 0.11 -0.32 -0.55 8.60 7.86 1st9A1 GLU 148 HA 0.01 0.14 0.75 -0.75 4.29 4.43 1st9A1 GLU 148 HB2 0.01 0.00 -0.02 -0.04 2.09 2.04 1st9A1 GLU 148 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 1st9A1 GLU 148 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 1st9A1 GLU 148 HG3 0.01 0.01 -0.00 -0.04 2.34 2.32 1st9A1 GLY 149 H 0.02 0.59 -0.31 -0.55 8.43 8.18 1st9A1 GLY 149 HA2 0.02 0.08 0.21 -0.51 4.01 3.81 1st9A1 GLY 149 HA3 0.01 0.09 0.47 -0.51 4.01 4.07 1st9A1 LYS 150 H 0.02 0.03 -0.08 -0.55 8.42 7.84 1st9A1 LYS 150 HA 0.02 0.18 0.89 -0.75 4.32 4.66 1st9A1 LYS 150 HB2 0.02 -0.04 -0.10 -0.04 1.87 1.70 1st9A1 LYS 150 HB3 0.02 0.02 -0.12 -0.04 1.79 1.66 1st9A1 LYS 150 HG2 0.01 -0.12 -0.39 -0.04 1.46 0.91 1st9A1 LYS 150 HG3 0.01 0.19 -0.11 -0.04 1.46 1.50 1st9A1 LYS 150 HD2 0.00 -0.07 -0.48 -0.04 1.69 1.11 1st9A1 LYS 150 HD3 0.00 0.01 -0.37 -0.04 1.68 1.29 1st9A1 LYS 150 HE2 0.00 -0.01 -0.11 -0.04 2.99 2.83 1st9A1 LYS 150 HE3 0.00 0.09 -0.11 -0.04 2.99 2.93 1st9A1 VAL 151 H 0.04 0.63 0.26 -0.55 8.24 8.62 1st9A1 VAL 151 HA 0.09 0.14 0.69 -0.75 4.13 4.30 1st9A1 VAL 151 HB 0.08 -0.03 0.16 -0.04 2.12 2.29 1st9A1 VAL 151 HG13 0.23 -0.01 -0.16 -0.04 0.97 0.98 1st9A1 VAL 151 HG23 0.14 0.01 -0.04 -0.04 0.95 1.02 1st9A1 VAL 152 H 0.03 0.63 0.44 -0.55 8.24 8.79 1st9A1 VAL 152 HA 0.02 0.13 0.93 -0.75 4.13 4.45 1st9A1 VAL 152 HB 0.01 -0.02 0.07 -0.04 2.12 2.13 1st9A1 VAL 152 HG13 0.02 0.03 -0.16 -0.04 0.97 0.81 1st9A1 VAL 152 HG23 0.00 0.04 -0.10 -0.04 0.95 0.85 1st9A1 LYS 153 H -0.01 0.31 0.25 -0.55 8.42 8.42 1st9A1 LYS 153 HA -0.06 0.10 0.60 -0.75 4.32 4.21 1st9A1 LYS 153 HB2 -0.07 0.14 -0.15 -0.04 1.87 1.76 1st9A1 LYS 153 HB3 -0.13 -0.05 -0.01 -0.04 1.79 1.56 1st9A1 LYS 153 HG2 -0.32 -0.04 -0.23 -0.04 1.46 0.82 1st9A1 LYS 153 HG3 -0.14 0.02 0.08 -0.04 1.46 1.37 1st9A1 LYS 153 HD2 -0.05 0.04 -0.02 -0.04 1.69 1.61 1st9A1 LYS 153 HD3 -0.15 -0.01 -0.08 -0.04 1.68 1.39 1st9A1 LYS 153 HE2 -0.32 -0.04 -0.09 -0.04 2.99 2.50 1st9A1 LYS 153 HE3 -0.08 0.03 -0.01 -0.04 2.99 2.88 1st9A1 VAL 154 H -0.13 0.27 0.19 -0.55 8.24 8.02 1st9A1 VAL 154 HA -0.37 0.28 1.02 -0.75 4.13 4.31 1st9A1 VAL 154 HB -0.13 -0.03 0.09 -0.04 2.12 2.00 1st9A1 VAL 154 HG13 -0.47 0.00 -0.10 -0.04 0.97 0.36 1st9A1 VAL 154 HG23 0.04 0.00 -0.14 -0.04 0.95 0.81 1st9A1 VAL 155 H -0.41 0.72 0.29 -0.55 8.24 8.29 1st9A1 VAL 155 HA -0.18 0.14 0.89 -0.75 4.13 4.23 1st9A1 VAL 155 HB -0.30 -0.06 0.03 -0.04 2.12 1.76 1st9A1 VAL 155 HG13 -0.02 0.01 -0.24 -0.04 0.97 0.68 1st9A1 VAL 155 HG23 -0.67 -0.00 -0.29 -0.04 0.95 -0.06 1st9A1 THR 156 H -0.10 0.20 0.13 -0.55 8.28 7.95 1st9A1 THR 156 HA -0.09 0.16 1.00 -0.75 4.39 4.70 1st9A1 THR 156 HB -0.05 -0.02 0.13 -0.04 4.32 4.33 1st9A1 THR 156 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.09 1st9A1 GLY 157 H -0.02 0.62 0.16 -0.55 8.43 8.64 1st9A1 GLY 157 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 1st9A1 GLY 157 HA3 0.01 0.16 0.79 -0.51 4.01 4.46 1st9A1 THR 158 H 0.04 0.05 0.13 -0.55 8.28 7.95 1st9A1 THR 158 HA 0.05 0.08 0.36 -0.75 4.39 4.12 1st9A1 THR 158 HB 0.05 -0.10 0.18 -0.04 4.32 4.41 1st9A1 THR 158 HG23 0.06 -0.01 -0.11 -0.04 1.22 1.12 1st9A1 MET 159 H 0.11 0.18 0.14 -0.55 8.47 8.35 1st9A1 MET 159 HA 0.10 0.15 0.84 -0.75 4.52 4.86 1st9A1 MET 159 HB2 0.18 -0.03 0.02 -0.04 2.15 2.28 1st9A1 MET 159 HB3 0.17 -0.02 -0.05 -0.04 2.03 2.08 1st9A1 MET 159 HG2 0.24 0.04 -0.25 -0.04 2.63 2.63 1st9A1 MET 159 HG3 0.11 0.12 -0.28 -0.04 2.56 2.46 1st9A1 MET 159 HE3 0.14 -0.01 -0.13 -0.04 2.10 2.06 1st9A1 THR 160 H 0.02 0.14 0.11 -0.55 8.28 8.00 1st9A1 THR 160 HA -0.01 0.22 0.71 -0.75 4.39 4.55 1st9A1 THR 160 HB -0.16 -0.03 0.16 -0.04 4.32 4.25 1st9A1 THR 160 HG23 -0.01 0.05 0.03 -0.04 1.22 1.26 1st9A1 GLU 161 H -0.61 0.20 0.16 -0.55 8.60 7.80 1st9A1 GLU 161 HA -0.11 0.14 0.37 -0.75 4.29 3.94 1st9A1 GLU 161 HB2 -0.77 0.04 0.15 -0.04 2.09 1.47 1st9A1 GLU 161 HB3 -0.33 -0.00 0.11 -0.04 1.99 1.72 1st9A1 GLU 161 HG2 -0.06 -0.00 -0.08 -0.04 2.34 2.16 1st9A1 GLU 161 HG3 -0.00 0.06 0.10 -0.04 2.34 2.45 1st9A1 SER 162 H -0.18 0.08 -0.11 -0.55 8.46 7.71 1st9A1 SER 162 HA -0.09 0.13 0.42 -0.75 4.49 4.20 1st9A1 SER 162 HB2 -0.12 0.02 0.08 -0.04 3.95 3.89 1st9A1 SER 162 HB3 -0.11 -0.04 0.02 -0.04 3.93 3.76 1st9A1 MET 163 H -0.16 0.02 -0.36 -0.55 8.47 7.43 1st9A1 MET 163 HA -0.38 0.09 0.39 -0.75 4.52 3.87 1st9A1 MET 163 HB2 -0.18 0.04 0.10 -0.04 2.15 2.06 1st9A1 MET 163 HB3 -0.62 0.07 -0.02 -0.04 2.03 1.42 1st9A1 MET 163 HG2 -0.11 0.08 0.00 -0.04 2.63 2.56 1st9A1 MET 163 HG3 -0.10 -0.10 0.01 -0.04 2.56 2.33 1st9A1 MET 163 HE3 0.01 0.01 0.01 -0.04 2.10 2.08 1st9A1 ILE 164 H -0.15 0.50 -0.22 -0.55 8.25 7.83 1st9A1 ILE 164 HA 0.06 0.01 0.22 -0.75 4.18 3.72 1st9A1 ILE 164 HB -0.03 0.07 0.05 -0.04 1.89 1.94 1st9A1 ILE 164 HG12 0.28 -0.02 -0.11 -0.04 1.49 1.60 1st9A1 ILE 164 HG13 0.08 0.02 -0.13 -0.04 1.21 1.14 1st9A1 ILE 164 HG23 -0.24 -0.00 -0.21 -0.04 0.93 0.43 1st9A1 ILE 164 HD13 0.10 -0.03 -0.21 -0.04 0.88 0.70 1st9A1 HIS 165 H 0.02 0.54 -0.21 -0.55 8.41 8.21 1st9A1 HIS 165 HA 0.06 0.03 0.44 -0.75 4.63 4.40 1st9A1 HIS 165 HB2 -0.00 0.03 0.10 -0.04 3.26 3.35 1st9A1 HIS 165 HB3 -0.04 0.11 0.13 -0.04 3.20 3.36 1st9A1 HIS 165 HD2 0.06 0.01 -0.27 -0.04 6.97 6.73 1st9A1 HIS 165 HE1 -0.33 0.02 -0.03 -0.04 7.75 7.37 1st9A1 ASP 166 H -0.03 0.47 -0.14 -0.55 8.40 8.15 1st9A1 ASP 166 HA 0.07 0.03 0.46 -0.75 4.63 4.44 1st9A1 ASP 166 HB2 -0.21 0.12 0.14 -0.04 2.71 2.72 1st9A1 ASP 166 HB3 0.03 -0.02 -0.04 -0.04 2.70 2.63 1st9A1 TYR 167 H -0.19 0.55 -0.17 -0.55 8.29 7.93 1st9A1 TYR 167 HA -0.01 0.02 0.37 -0.75 4.56 4.19 1st9A1 TYR 167 HB2 0.16 0.09 0.05 -0.04 3.06 3.32 1st9A1 TYR 167 HB3 0.07 -0.05 -0.10 -0.04 2.98 2.86 1st9A1 TYR 167 HD2 0.07 -0.03 -0.18 -0.04 7.15 6.98 1st9A1 TYR 167 HE2 0.00 -0.02 -0.13 -0.04 6.85 6.66 1st9A1 MET 168 H -0.19 0.56 -0.21 -0.55 8.47 8.09 1st9A1 MET 168 HA -0.18 0.03 0.43 -0.75 4.52 4.04 1st9A1 MET 168 HB2 -1.48 0.09 0.09 -0.04 2.15 0.81 1st9A1 MET 168 HB3 -1.51 -0.02 -0.06 -0.04 2.03 0.40 1st9A1 MET 168 HG2 -0.27 -0.04 -0.12 -0.04 2.63 2.15 1st9A1 MET 168 HG3 -0.32 0.10 -0.05 -0.04 2.56 2.25 1st9A1 MET 168 HE3 -0.74 -0.01 -0.14 -0.04 2.10 1.17 1st9A1 ASN 169 H -0.29 0.50 -0.14 -0.55 8.53 8.06 1st9A1 ASN 169 HA 0.11 0.04 0.43 -0.75 4.76 4.58 1st9A1 ASN 169 HB2 0.03 0.08 0.20 -0.04 2.88 3.15 1st9A1 ASN 169 HB3 0.08 -0.03 -0.02 -0.04 2.79 2.78 1st9A1 ASN 169 HD21 0.27 -0.06 -0.03 -0.04 7.03 7.17 1st9A1 ASN 169 HD22 0.21 -0.05 -0.05 -0.04 7.74 7.81 1st9A1 LEU 170 H 0.01 0.33 -0.44 -0.55 8.37 7.73 1st9A1 LEU 170 HA 0.04 -0.01 0.29 -0.75 4.35 3.91 1st9A1 LEU 170 HB2 0.07 -0.01 0.07 -0.04 1.64 1.73 1st9A1 LEU 170 HB3 0.05 0.19 0.08 -0.04 1.64 1.92 1st9A1 LEU 170 HG 0.02 0.02 -0.19 -0.04 1.64 1.45 1st9A1 LEU 170 HD13 0.03 -0.01 0.01 -0.04 0.93 0.93 1st9A1 LEU 170 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1st9A1 ILE 171 H -0.01 0.26 -0.41 -0.55 8.25 7.54 1st9A1 ILE 171 HA 0.02 0.14 0.72 -0.75 4.18 4.31 1st9A1 ILE 171 HB 0.03 0.03 0.06 -0.04 1.89 1.97 1st9A1 ILE 171 HG12 0.01 0.20 0.05 -0.04 1.49 1.72 1st9A1 ILE 171 HG13 0.01 0.05 -0.22 -0.04 1.21 1.02 1st9A1 ILE 171 HG23 0.02 -0.06 -0.32 -0.04 0.93 0.53 1st9A1 ILE 171 HD13 0.08 -0.08 -0.25 -0.04 0.88 0.59 1st9A1 LYS 172 H 0.02 0.25 -0.18 -0.55 8.42 7.95 1st9A1 LYS 172 HA 0.04 0.04 0.46 -0.75 4.32 4.11 1st9A1 LYS 172 HB2 0.10 0.20 0.06 -0.04 1.87 2.18 1st9A1 LYS 172 HB3 0.10 -0.01 0.05 -0.04 1.79 1.89 1st9A1 LYS 172 HG2 0.08 0.17 0.11 -0.04 1.46 1.77 1st9A1 LYS 172 HG3 0.07 0.07 -0.14 -0.04 1.46 1.42 1st9A1 LYS 172 HD2 0.14 0.01 0.01 -0.04 1.69 1.80 1st9A1 LYS 172 HD3 0.30 -0.09 -0.01 -0.04 1.68 1.84 1st9A1 LYS 172 HE2 0.10 0.03 0.04 -0.04 2.99 3.12 1st9A1 LYS 172 HE3 0.07 0.01 -0.00 -0.04 2.99 3.02 1st9A1 PRO 173 HA 0.02 0.08 0.33 -0.51 4.44 4.37 1st9A1 PRO 173 HB2 0.02 -0.07 0.15 -0.04 2.28 2.34 1st9A1 PRO 173 HB3 0.02 0.09 0.15 -0.04 2.02 2.24 1st9A1 PRO 173 HG2 0.02 -0.00 0.19 -0.04 2.03 2.20 1st9A1 PRO 173 HG3 0.02 0.17 0.35 -0.04 2.03 2.53 1st9A1 PRO 173 HD2 0.04 0.35 0.33 -0.04 3.68 4.37 1st9A1 PRO 173 HD3 0.04 0.04 0.32 -0.04 3.65 4.00