============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 13 1.040 3.790 -7.870 8.928 -99.200 -91.000 TRP6 13 1.020 6.116 -7.956 8.542 -99.200 -91.000 HIS 16 0.900 6.173 -3.888 -3.390 -99.200 -91.000 TYR 17 0.840 3.255 -8.867 -8.810 -99.200 -91.000 HIS 27 0.900 9.909 -5.585 2.165 -99.200 -91.000 TYR 28 0.840 3.747 -3.323 10.289 -99.200 -91.000 TRP 29 1.040 3.514 -2.448 1.375 -99.200 -91.000 TRP6 29 1.020 2.294 -1.605 -0.460 -99.200 -91.000 PHE 39 1.000 9.030 2.169 8.941 -99.200 -91.000 TYR 47 0.840 11.560 5.738 4.859 -99.200 -91.000 TYR 48 0.840 12.124 -1.818 -0.722 -99.200 -91.000 PHE 65 1.000 -5.308 -10.081 -19.397 -99.200 -91.000 HIS 75 0.900 -3.749 -7.514 -11.051 -99.200 -91.000 PHE 77 1.000 -3.903 -2.310 -4.726 -99.200 -91.000 TYR 86 0.840 6.256 0.438 -7.807 -99.200 -91.000 PHE 87 1.000 1.699 -5.181 -12.053 -99.200 -91.000 HIS 97 0.900 -13.939 -12.308 5.527 -99.200 -91.000 TRP 114 1.040 -3.683 -2.713 3.210 -99.200 -91.000 TRP6 114 1.020 -2.027 -1.128 3.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9zA20 GLY 1 HA2 -0.02 -0.02 0.17 -0.51 4.01 3.62 2d9zA20 GLY 1 HA3 -0.02 -0.05 0.20 -0.51 4.01 3.63 2d9zA20 SER 2 H -0.03 0.08 0.07 -0.55 8.46 8.04 2d9zA20 SER 2 HA -0.03 0.05 0.40 -0.75 4.49 4.15 2d9zA20 SER 2 HB2 -0.05 -0.03 0.07 -0.04 3.95 3.90 2d9zA20 SER 2 HB3 -0.04 0.00 0.09 -0.04 3.93 3.95 2d9zA20 SER 3 H -0.04 0.22 0.21 -0.55 8.46 8.31 2d9zA20 SER 3 HA -0.03 0.05 0.52 -0.75 4.49 4.27 2d9zA20 SER 3 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.97 2d9zA20 SER 3 HB3 -0.02 0.20 -0.25 -0.04 3.93 3.82 2d9zA20 GLY 4 H -0.03 0.14 0.10 -0.55 8.43 8.09 2d9zA20 GLY 4 HA2 -0.04 0.27 0.85 -0.51 4.01 4.58 2d9zA20 GLY 4 HA3 -0.03 0.01 -0.01 -0.51 4.01 3.47 2d9zA20 SER 5 H -0.02 0.15 0.05 -0.55 8.46 8.09 2d9zA20 SER 5 HA -0.01 0.26 0.93 -0.75 4.49 4.91 2d9zA20 SER 5 HB2 -0.01 -0.05 0.12 -0.04 3.95 3.97 2d9zA20 SER 5 HB3 -0.01 0.02 0.01 -0.04 3.93 3.92 2d9zA20 SER 6 H -0.01 0.13 0.06 -0.55 8.46 8.10 2d9zA20 SER 6 HA -0.01 0.22 0.70 -0.75 4.49 4.65 2d9zA20 SER 6 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 2d9zA20 SER 6 HB3 0.00 0.01 0.18 -0.04 3.93 4.08 2d9zA20 GLY 7 H -0.02 0.29 -0.87 -0.55 8.43 7.28 2d9zA20 GLY 7 HA2 -0.02 0.05 0.25 -0.51 4.01 3.78 2d9zA20 GLY 7 HA3 -0.02 0.13 0.50 -0.51 4.01 4.11 2d9zA20 MET 8 H -0.03 0.51 -0.33 -0.55 8.47 8.07 2d9zA20 MET 8 HA -0.03 0.02 0.58 -0.75 4.52 4.33 2d9zA20 MET 8 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.11 2d9zA20 MET 8 HB3 -0.02 0.13 -0.09 -0.04 2.03 2.01 2d9zA20 MET 8 HG2 -0.05 -0.03 -0.06 -0.04 2.63 2.45 2d9zA20 MET 8 HG3 -0.05 0.03 -0.03 -0.04 2.56 2.47 2d9zA20 MET 8 HE3 -0.04 0.00 -0.11 -0.04 2.10 1.91 2d9zA20 VAL 9 H -0.05 0.11 0.32 -0.55 8.24 8.07 2d9zA20 VAL 9 HA -0.06 -0.03 0.26 -0.75 4.13 3.55 2d9zA20 VAL 9 HB -0.05 -0.07 -0.01 -0.04 2.12 1.95 2d9zA20 VAL 9 HG13 -0.09 0.01 -0.27 -0.04 0.97 0.58 2d9zA20 VAL 9 HG23 -0.08 0.01 -0.14 -0.04 0.95 0.70 2d9zA20 LYS 10 H -0.09 0.39 -0.27 -0.55 8.42 7.90 2d9zA20 LYS 10 HA -0.15 0.04 0.45 -0.75 4.32 3.91 2d9zA20 LYS 10 HB2 -0.27 0.20 -0.17 -0.04 1.87 1.59 2d9zA20 LYS 10 HB3 -0.45 -0.08 -0.09 -0.04 1.79 1.13 2d9zA20 LYS 10 HG2 -0.74 0.07 -0.17 -0.04 1.46 0.58 2d9zA20 LYS 10 HG3 -0.36 0.02 0.07 -0.04 1.46 1.14 2d9zA20 LYS 10 HD2 -0.70 -0.02 -0.09 -0.04 1.69 0.85 2d9zA20 LYS 10 HD3 -0.55 -0.00 -0.09 -0.04 1.68 0.99 2d9zA20 LYS 10 HE2 -3.53 0.05 -0.19 -0.04 2.99 -0.72 2d9zA20 LYS 10 HE3 -1.86 -0.07 -0.11 -0.04 2.99 0.91 2d9zA20 GLU 11 H -0.06 0.22 0.19 -0.55 8.60 8.41 2d9zA20 GLU 11 HA 0.35 0.26 0.98 -0.75 4.29 5.12 2d9zA20 GLU 11 HB2 -0.13 0.04 0.11 -0.04 2.09 2.07 2d9zA20 GLU 11 HB3 0.05 -0.10 0.02 -0.04 1.99 1.91 2d9zA20 GLU 11 HG2 0.03 -0.07 0.01 -0.04 2.34 2.27 2d9zA20 GLU 11 HG3 0.08 0.03 -0.13 -0.04 2.34 2.28 2d9zA20 GLY 12 H -0.27 0.56 0.21 -0.55 8.43 8.38 2d9zA20 GLY 12 HA2 -0.35 -0.04 0.36 -0.51 4.01 3.48 2d9zA20 GLY 12 HA3 0.19 0.16 0.63 -0.51 4.01 4.49 2d9zA20 TRP 13 H 0.24 0.16 0.16 -0.55 7.97 7.98 2d9zA20 TRP 13 HA -0.01 0.02 0.54 -0.75 4.62 4.40 2d9zA20 TRP 13 HB2 0.01 0.32 0.25 -0.04 3.23 3.77 2d9zA20 TRP 13 HB3 0.00 -0.02 0.03 -0.04 3.23 3.19 2d9zA20 TRP 13 HD1 0.18 0.04 0.12 -0.04 7.22 7.52 2d9zA20 TRP 13 HE1 0.30 -0.02 0.03 -0.04 10.20 10.47 2d9zA20 TRP 13 HE3 0.11 0.01 -0.25 -0.04 7.59 7.42 2d9zA20 TRP 13 HZ2 0.09 -0.08 0.04 -0.04 7.44 7.46 2d9zA20 TRP 13 HZ3 0.16 0.16 -0.00 -0.04 7.13 7.40 2d9zA20 TRP 13 HH2 0.12 -0.01 0.10 -0.04 7.19 7.36 2d9zA20 MET 14 H -0.05 0.47 0.47 -0.55 8.47 8.82 2d9zA20 MET 14 HA -0.33 0.18 0.82 -0.75 4.52 4.44 2d9zA20 MET 14 HB2 -0.97 0.10 -0.19 -0.04 2.15 1.05 2d9zA20 MET 14 HB3 -1.76 -0.03 0.06 -0.04 2.03 0.26 2d9zA20 MET 14 HG2 -1.41 0.06 -0.03 -0.04 2.63 1.21 2d9zA20 MET 14 HG3 -0.66 -0.10 0.24 -0.04 2.56 2.00 2d9zA20 MET 14 HE3 -0.48 0.01 -0.02 -0.04 2.10 1.57 2d9zA20 VAL 15 H -0.37 0.12 0.28 -0.55 8.24 7.72 2d9zA20 VAL 15 HA -0.14 0.47 1.16 -0.75 4.13 4.86 2d9zA20 VAL 15 HB -0.08 0.01 -0.08 -0.04 2.12 1.92 2d9zA20 VAL 15 HG13 -0.09 0.02 -0.20 -0.04 0.97 0.66 2d9zA20 VAL 15 HG23 -0.09 -0.03 0.00 -0.04 0.95 0.79 2d9zA20 HIS 16 H -0.05 0.49 0.38 -0.55 8.41 8.69 2d9zA20 HIS 16 HA -0.04 0.31 0.82 -0.75 4.63 4.97 2d9zA20 HIS 16 HB2 0.03 -0.02 -0.02 -0.04 3.26 3.21 2d9zA20 HIS 16 HB3 -0.14 -0.02 -0.31 -0.04 3.20 2.69 2d9zA20 HIS 16 HD2 0.09 -0.04 -0.22 -0.04 6.97 6.75 2d9zA20 HIS 16 HE1 0.38 -0.02 -0.12 -0.04 7.75 7.95 2d9zA20 TYR 17 H -0.10 0.47 0.34 -0.55 8.29 8.44 2d9zA20 TYR 17 HA -0.11 0.22 0.58 -0.75 4.56 4.51 2d9zA20 TYR 17 HB2 -0.06 -0.19 -0.31 -0.04 3.06 2.46 2d9zA20 TYR 17 HB3 -0.09 0.04 -0.59 -0.04 2.98 2.30 2d9zA20 TYR 17 HD2 -0.15 0.07 -0.23 -0.04 7.15 6.80 2d9zA20 TYR 17 HE2 -0.36 0.00 -0.18 -0.04 6.85 6.28 2d9zA20 THR 18 H 0.21 -0.03 0.14 -0.55 8.28 8.05 2d9zA20 THR 18 HA 0.34 0.40 0.88 -0.75 4.39 5.25 2d9zA20 THR 18 HB 0.15 -0.17 0.26 -0.04 4.32 4.52 2d9zA20 THR 18 HG23 0.38 0.04 -0.07 -0.04 1.22 1.53 2d9zA20 SER 19 H 0.15 0.15 0.24 -0.55 8.46 8.46 2d9zA20 SER 19 HA -0.12 0.25 0.72 -0.75 4.49 4.58 2d9zA20 SER 19 HB2 0.32 0.08 0.06 -0.04 3.95 4.37 2d9zA20 SER 19 HB3 0.09 -0.05 0.09 -0.04 3.93 4.02 2d9zA20 ARG 20 H 0.06 -0.09 0.10 -0.55 8.46 7.99 2d9zA20 ARG 20 HA 0.02 0.21 0.57 -0.75 4.34 4.39 2d9zA20 ARG 20 HB2 0.04 0.00 0.14 -0.04 1.90 2.03 2d9zA20 ARG 20 HB3 0.05 -0.10 0.12 -0.04 1.80 1.83 2d9zA20 ARG 20 HG2 0.02 0.05 -0.06 -0.04 1.67 1.64 2d9zA20 ARG 20 HG3 0.02 0.03 0.04 -0.04 1.67 1.72 2d9zA20 ARG 20 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 2d9zA20 ARG 20 HD3 0.03 0.01 0.02 -0.04 3.22 3.24 2d9zA20 ASP 21 H 0.06 -0.10 0.00 -0.55 8.40 7.82 2d9zA20 ASP 21 HA 0.02 0.26 0.67 -0.75 4.63 4.82 2d9zA20 ASP 21 HB2 0.07 -0.11 0.14 -0.04 2.71 2.77 2d9zA20 ASP 21 HB3 0.04 0.01 -0.04 -0.04 2.70 2.67 2d9zA20 ASN 22 H 0.08 -0.18 -0.14 -0.55 8.53 7.75 2d9zA20 ASN 22 HA 0.19 0.17 0.25 -0.75 4.76 4.62 2d9zA20 ASN 22 HB2 -0.07 0.22 0.12 -0.04 2.88 3.11 2d9zA20 ASN 22 HB3 -0.13 -0.07 0.08 -0.04 2.79 2.63 2d9zA20 ASN 22 HD21 -0.02 0.22 -0.80 -0.04 7.03 6.38 2d9zA20 ASN 22 HD22 -0.02 0.29 -0.46 -0.04 7.74 7.51 2d9zA20 LEU 23 H 0.06 -0.11 -0.17 -0.55 8.37 7.60 2d9zA20 LEU 23 HA -0.03 0.15 0.55 -0.75 4.35 4.26 2d9zA20 LEU 23 HB2 0.02 -0.04 -0.01 -0.04 1.64 1.57 2d9zA20 LEU 23 HB3 0.02 -0.04 0.09 -0.04 1.64 1.67 2d9zA20 LEU 23 HG 0.01 -0.02 -0.05 -0.04 1.64 1.53 2d9zA20 LEU 23 HD13 -0.03 -0.02 -0.29 -0.04 0.93 0.55 2d9zA20 LEU 23 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 2d9zA20 ARG 24 H -0.08 0.20 0.18 -0.55 8.46 8.20 2d9zA20 ARG 24 HA -0.02 0.16 0.38 -0.75 4.34 4.11 2d9zA20 ARG 24 HB2 -0.15 0.05 0.08 -0.04 1.90 1.84 2d9zA20 ARG 24 HB3 -0.09 -0.03 0.12 -0.04 1.80 1.76 2d9zA20 ARG 24 HG2 -0.07 -0.02 -0.22 -0.04 1.67 1.32 2d9zA20 ARG 24 HG3 -0.04 0.00 -0.13 -0.04 1.67 1.47 2d9zA20 ARG 24 HD2 -0.11 0.02 -0.06 -0.04 3.22 3.03 2d9zA20 ARG 24 HD3 -0.08 -0.01 -0.07 -0.04 3.22 3.01 2d9zA20 LYS 25 H -0.18 0.63 0.45 -0.55 8.42 8.76 2d9zA20 LYS 25 HA -0.18 0.15 0.98 -0.75 4.32 4.51 2d9zA20 LYS 25 HB2 -0.25 0.01 0.15 -0.04 1.87 1.73 2d9zA20 LYS 25 HB3 -0.24 -0.01 -0.04 -0.04 1.79 1.46 2d9zA20 LYS 25 HG2 -0.05 0.01 -0.08 -0.04 1.46 1.30 2d9zA20 LYS 25 HG3 -0.08 0.12 -0.39 -0.04 1.46 1.08 2d9zA20 LYS 25 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 2d9zA20 LYS 25 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.53 2d9zA20 LYS 25 HE2 0.04 -0.01 -0.07 -0.04 2.99 2.91 2d9zA20 LYS 25 HE3 0.14 -0.04 -0.04 -0.04 2.99 3.01 2d9zA20 ARG 26 H -0.29 0.20 0.15 -0.55 8.46 7.97 2d9zA20 ARG 26 HA -0.11 0.34 1.08 -0.75 4.34 4.91 2d9zA20 ARG 26 HB2 -0.06 -0.04 -0.08 -0.04 1.90 1.68 2d9zA20 ARG 26 HB3 -0.03 -0.01 0.12 -0.04 1.80 1.84 2d9zA20 ARG 26 HG2 0.39 0.00 -0.29 -0.04 1.67 1.73 2d9zA20 ARG 26 HG3 0.10 0.01 -0.19 -0.04 1.67 1.55 2d9zA20 ARG 26 HD2 -0.03 -0.01 -0.12 -0.04 3.22 3.02 2d9zA20 ARG 26 HD3 -0.05 -0.03 -0.06 -0.04 3.22 3.05 2d9zA20 HIS 27 H 0.14 0.62 0.38 -0.55 8.41 9.00 2d9zA20 HIS 27 HA 0.30 0.24 0.68 -0.75 4.63 5.09 2d9zA20 HIS 27 HB2 0.32 -0.04 -0.21 -0.04 3.26 3.29 2d9zA20 HIS 27 HB3 0.15 -0.02 -0.34 -0.04 3.20 2.94 2d9zA20 HIS 27 HD2 0.12 -0.01 -0.24 -0.04 6.97 6.80 2d9zA20 HIS 27 HE1 -0.11 -0.01 -0.02 -0.04 7.75 7.58 2d9zA20 TYR 28 H -0.09 0.52 0.01 -0.55 8.29 8.18 2d9zA20 TYR 28 HA -0.69 0.02 0.31 -0.75 4.56 3.44 2d9zA20 TYR 28 HB2 -1.04 0.01 -0.05 -0.04 3.06 1.94 2d9zA20 TYR 28 HB3 -0.24 -0.01 0.18 -0.04 2.98 2.86 2d9zA20 TYR 28 HD2 -1.35 -0.02 -0.06 -0.04 7.15 5.68 2d9zA20 TYR 28 HE2 -0.05 -0.00 -0.01 -0.04 6.85 6.74 2d9zA20 TRP 29 H 0.05 0.41 0.51 -0.55 7.97 8.40 2d9zA20 TRP 29 HA -0.05 -0.00 0.53 -0.75 4.62 4.35 2d9zA20 TRP 29 HB2 -0.55 0.20 0.26 -0.04 3.23 3.09 2d9zA20 TRP 29 HB3 -0.56 -0.05 -0.03 -0.04 3.23 2.55 2d9zA20 TRP 29 HD1 -0.03 0.04 -0.12 -0.04 7.22 7.07 2d9zA20 TRP 29 HE1 0.01 -0.01 -0.13 -0.04 10.20 10.04 2d9zA20 TRP 29 HE3 -0.52 0.01 -0.12 -0.04 7.59 6.92 2d9zA20 TRP 29 HZ2 -0.76 -0.02 -0.18 -0.04 7.44 6.44 2d9zA20 TRP 29 HZ3 0.04 -0.00 -0.13 -0.04 7.13 7.00 2d9zA20 TRP 29 HH2 -0.15 -0.03 -0.15 -0.04 7.19 6.82 2d9zA20 ARG 30 H 0.04 0.70 0.51 -0.55 8.46 9.16 2d9zA20 ARG 30 HA 0.18 0.09 1.15 -0.75 4.34 5.01 2d9zA20 ARG 30 HB2 0.03 -0.02 0.17 -0.04 1.90 2.04 2d9zA20 ARG 30 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.74 2d9zA20 ARG 30 HG2 0.13 -0.05 -0.07 -0.04 1.67 1.63 2d9zA20 ARG 30 HG3 0.13 0.21 -0.26 -0.04 1.67 1.72 2d9zA20 ARG 30 HD2 -0.31 0.07 0.01 -0.04 3.22 2.95 2d9zA20 ARG 30 HD3 -0.47 -0.07 -0.02 -0.04 3.22 2.62 2d9zA20 LEU 31 H 0.11 0.70 0.38 -0.55 8.37 9.01 2d9zA20 LEU 31 HA 0.04 0.10 1.03 -0.75 4.35 4.76 2d9zA20 LEU 31 HB2 0.28 -0.04 -0.07 -0.04 1.64 1.77 2d9zA20 LEU 31 HB3 -0.05 0.17 0.12 -0.04 1.64 1.84 2d9zA20 LEU 31 HG -0.02 0.11 -0.22 -0.04 1.64 1.47 2d9zA20 LEU 31 HD13 0.05 0.00 -0.05 -0.04 0.93 0.89 2d9zA20 LEU 31 HD23 -0.09 -0.01 -0.17 -0.04 0.89 0.59 2d9zA20 ASP 32 H -0.02 0.27 0.06 -0.55 8.40 8.16 2d9zA20 ASP 32 HA -0.04 -0.05 0.92 -0.75 4.63 4.71 2d9zA20 ASP 32 HB2 -0.03 0.07 -0.12 -0.04 2.71 2.59 2d9zA20 ASP 32 HB3 -0.03 -0.12 0.09 -0.04 2.70 2.60 2d9zA20 SER 33 H -0.03 0.17 0.15 -0.55 8.46 8.21 2d9zA20 SER 33 HA -0.03 0.22 0.51 -0.75 4.49 4.43 2d9zA20 SER 33 HB2 -0.03 0.00 0.09 -0.04 3.95 3.97 2d9zA20 SER 33 HB3 -0.02 -0.06 0.10 -0.04 3.93 3.90 2d9zA20 LYS 34 H -0.03 -0.15 -0.57 -0.55 8.42 7.11 2d9zA20 LYS 34 HA -0.02 0.28 0.89 -0.75 4.32 4.71 2d9zA20 LYS 34 HB2 -0.02 0.03 -0.03 -0.04 1.87 1.81 2d9zA20 LYS 34 HB3 -0.03 -0.12 0.13 -0.04 1.79 1.73 2d9zA20 LYS 34 HG2 -0.03 -0.03 -0.05 -0.04 1.46 1.32 2d9zA20 LYS 34 HG3 -0.03 -0.00 -0.26 -0.04 1.46 1.13 2d9zA20 LYS 34 HD2 -0.02 0.09 0.02 -0.04 1.69 1.74 2d9zA20 LYS 34 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 2d9zA20 LYS 34 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2d9zA20 LYS 34 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.84 2d9zA20 CYS 35 H -0.04 0.13 0.12 -0.55 8.50 8.16 2d9zA20 CYS 35 HA -0.04 0.11 0.69 -0.75 4.58 4.59 2d9zA20 CYS 35 HB2 -0.07 0.04 -0.12 -0.04 2.97 2.78 2d9zA20 CYS 35 HB3 -0.04 0.06 -0.14 -0.04 2.97 2.81 2d9zA20 LEU 36 H -0.07 0.46 0.26 -0.55 8.37 8.46 2d9zA20 LEU 36 HA -0.06 0.16 0.87 -0.75 4.35 4.57 2d9zA20 LEU 36 HB2 -0.05 -0.01 0.11 -0.04 1.64 1.66 2d9zA20 LEU 36 HB3 -0.18 0.04 0.15 -0.04 1.64 1.61 2d9zA20 LEU 36 HG -0.36 0.05 -0.05 -0.04 1.64 1.25 2d9zA20 LEU 36 HD13 0.17 0.03 -0.22 -0.04 0.93 0.87 2d9zA20 LEU 36 HD23 -0.81 -0.02 -0.14 -0.04 0.89 -0.12 2d9zA20 THR 37 H -0.12 0.81 0.45 -0.55 8.28 8.88 2d9zA20 THR 37 HA -0.25 0.16 0.91 -0.75 4.39 4.46 2d9zA20 THR 37 HB 0.04 -0.00 0.01 -0.04 4.32 4.32 2d9zA20 THR 37 HG23 -0.61 0.01 -0.09 -0.04 1.22 0.49 2d9zA20 LEU 38 H -0.11 0.51 0.22 -0.55 8.37 8.45 2d9zA20 LEU 38 HA -0.00 0.23 0.87 -0.75 4.35 4.70 2d9zA20 LEU 38 HB2 0.09 -0.08 0.10 -0.04 1.64 1.72 2d9zA20 LEU 38 HB3 0.17 0.01 -0.16 -0.04 1.64 1.62 2d9zA20 LEU 38 HG -1.05 0.05 -0.20 -0.04 1.64 0.40 2d9zA20 LEU 38 HD13 -0.60 0.02 -0.31 -0.04 0.93 -0.01 2d9zA20 LEU 38 HD23 0.23 0.01 -0.16 -0.04 0.89 0.92 2d9zA20 PHE 39 H 0.33 0.59 0.04 -0.55 8.34 8.76 2d9zA20 PHE 39 HA 0.07 -0.00 0.89 -0.75 4.62 4.83 2d9zA20 PHE 39 HB2 0.06 0.11 0.17 -0.04 3.15 3.45 2d9zA20 PHE 39 HB3 -0.02 0.32 0.01 -0.04 3.06 3.33 2d9zA20 PHE 39 HD2 0.01 -0.01 -0.23 -0.04 7.28 7.01 2d9zA20 PHE 39 HE2 -0.04 0.05 -0.01 -0.04 7.38 7.33 2d9zA20 PHE 39 HZ 0.04 -0.05 -0.02 -0.04 7.32 7.26 2d9zA20 GLN 40 H -0.02 0.14 0.12 -0.55 8.47 8.15 2d9zA20 GLN 40 HA -0.01 0.03 0.34 -0.75 4.36 3.97 2d9zA20 GLN 40 HB2 0.04 0.03 0.05 -0.04 2.15 2.23 2d9zA20 GLN 40 HB3 -0.09 0.02 0.13 -0.04 2.02 2.04 2d9zA20 GLN 40 HG2 0.07 0.03 -0.12 -0.04 2.40 2.34 2d9zA20 GLN 40 HG3 0.02 0.05 -0.02 -0.04 2.39 2.39 2d9zA20 GLN 40 HE21 -0.05 0.02 0.00 -0.04 6.97 6.91 2d9zA20 GLN 40 HE22 -0.14 0.09 -0.28 -0.04 7.69 7.32 2d9zA20 ASN 41 H 0.13 0.06 -0.45 -0.55 8.53 7.72 2d9zA20 ASN 41 HA 0.27 0.20 0.92 -0.75 4.76 5.40 2d9zA20 ASN 41 HB2 0.13 -0.09 0.09 -0.04 2.88 2.96 2d9zA20 ASN 41 HB3 0.16 0.04 -0.01 -0.04 2.79 2.95 2d9zA20 ASN 41 HD21 0.08 -0.01 -0.04 -0.04 7.03 7.03 2d9zA20 ASN 41 HD22 0.06 0.00 -0.02 -0.04 7.74 7.74 2d9zA20 GLU 42 H 0.16 0.14 0.15 -0.55 8.60 8.50 2d9zA20 GLU 42 HA -0.71 0.06 0.38 -0.75 4.29 3.27 2d9zA20 GLU 42 HB2 0.13 0.00 0.17 -0.04 2.09 2.35 2d9zA20 GLU 42 HB3 -0.02 -0.01 0.08 -0.04 1.99 1.99 2d9zA20 GLU 42 HG2 -0.62 0.01 0.09 -0.04 2.34 1.77 2d9zA20 GLU 42 HG3 -0.02 0.00 0.04 -0.04 2.34 2.32 2d9zA20 SER 43 H 0.02 0.08 -0.19 -0.55 8.46 7.82 2d9zA20 SER 43 HA -0.01 0.21 0.85 -0.75 4.49 4.79 2d9zA20 SER 43 HB2 0.02 -0.01 -0.01 -0.04 3.95 3.91 2d9zA20 SER 43 HB3 -0.04 0.06 -0.10 -0.04 3.93 3.81 2d9zA20 GLY 44 H 0.17 0.18 0.10 -0.55 8.43 8.33 2d9zA20 GLY 44 HA2 0.08 -0.02 0.31 -0.51 4.01 3.87 2d9zA20 GLY 44 HA3 0.10 0.20 0.69 -0.51 4.01 4.49 2d9zA20 SER 45 H 0.04 0.11 0.11 -0.55 8.46 8.17 2d9zA20 SER 45 HA 0.05 0.17 0.74 -0.75 4.49 4.70 2d9zA20 SER 45 HB2 0.00 0.02 0.08 -0.04 3.95 4.02 2d9zA20 SER 45 HB3 -0.03 -0.05 0.13 -0.04 3.93 3.95 2d9zA20 LYS 46 H -0.14 0.10 0.13 -0.55 8.42 7.95 2d9zA20 LYS 46 HA -0.38 0.03 0.33 -0.75 4.32 3.54 2d9zA20 LYS 46 HB2 -0.12 0.21 0.02 -0.04 1.87 1.94 2d9zA20 LYS 46 HB3 -0.17 0.05 0.17 -0.04 1.79 1.80 2d9zA20 LYS 46 HG2 -0.13 0.03 0.01 -0.04 1.46 1.32 2d9zA20 LYS 46 HG3 -0.09 -0.13 -0.20 -0.04 1.46 1.00 2d9zA20 LYS 46 HD2 -0.07 0.04 -0.01 -0.04 1.69 1.60 2d9zA20 LYS 46 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.55 2d9zA20 LYS 46 HE2 -0.05 0.06 -0.14 -0.04 2.99 2.82 2d9zA20 LYS 46 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 2d9zA20 TYR 47 H -0.50 -0.05 -0.10 -0.55 8.29 7.10 2d9zA20 TYR 47 HA -0.52 -0.04 0.31 -0.75 4.56 3.55 2d9zA20 TYR 47 HB2 -0.45 0.16 -0.04 -0.04 3.06 2.69 2d9zA20 TYR 47 HB3 -1.47 0.01 -0.03 -0.04 2.98 1.45 2d9zA20 TYR 47 HD2 -0.25 -0.01 -0.23 -0.04 7.15 6.62 2d9zA20 TYR 47 HE2 -0.09 -0.03 -0.14 -0.04 6.85 6.56 2d9zA20 TYR 48 H -0.00 0.19 0.35 -0.55 8.29 8.27 2d9zA20 TYR 48 HA -0.14 0.06 0.41 -0.75 4.56 4.14 2d9zA20 TYR 48 HB2 -0.29 -0.07 0.09 -0.04 3.06 2.75 2d9zA20 TYR 48 HB3 -0.12 -0.04 0.13 -0.04 2.98 2.91 2d9zA20 TYR 48 HD2 -0.03 -0.01 -0.04 -0.04 7.15 7.04 2d9zA20 TYR 48 HE2 0.12 -0.01 -0.07 -0.04 6.85 6.85 2d9zA20 LYS 49 H 0.07 0.17 -0.01 -0.55 8.42 8.10 2d9zA20 LYS 49 HA -0.06 0.15 0.39 -0.75 4.32 4.06 2d9zA20 LYS 49 HB2 -0.71 0.08 -0.40 -0.04 1.87 0.80 2d9zA20 LYS 49 HB3 -0.28 -0.05 -0.18 -0.04 1.79 1.24 2d9zA20 LYS 49 HG2 -0.12 0.02 0.10 -0.04 1.46 1.41 2d9zA20 LYS 49 HG3 -0.18 0.07 0.17 -0.04 1.46 1.48 2d9zA20 LYS 49 HD2 -0.31 0.04 -0.01 -0.04 1.69 1.36 2d9zA20 LYS 49 HD3 -0.20 -0.04 -0.07 -0.04 1.68 1.32 2d9zA20 LYS 49 HE2 -0.08 0.01 0.04 -0.04 2.99 2.92 2d9zA20 LYS 49 HE3 -0.06 -0.02 -0.00 -0.04 2.99 2.87 2d9zA20 GLU 50 H -0.01 0.22 0.14 -0.55 8.60 8.41 2d9zA20 GLU 50 HA -0.18 0.22 1.06 -0.75 4.29 4.64 2d9zA20 GLU 50 HB2 -0.07 -0.02 -0.07 -0.04 2.09 1.89 2d9zA20 GLU 50 HB3 0.03 -0.02 0.07 -0.04 1.99 2.03 2d9zA20 GLU 50 HG2 -0.15 0.21 -0.03 -0.04 2.34 2.33 2d9zA20 GLU 50 HG3 -0.11 -0.03 -0.09 -0.04 2.34 2.06 2d9zA20 ILE 51 H -0.17 0.81 0.16 -0.55 8.25 8.50 2d9zA20 ILE 51 HA -0.07 0.21 0.93 -0.75 4.18 4.50 2d9zA20 ILE 51 HB -0.22 -0.05 0.05 -0.04 1.89 1.64 2d9zA20 ILE 51 HG12 -0.14 0.04 -0.17 -0.04 1.49 1.18 2d9zA20 ILE 51 HG13 -0.22 -0.09 -0.65 -0.04 1.21 0.20 2d9zA20 ILE 51 HG23 -0.04 0.01 -0.16 -0.04 0.93 0.69 2d9zA20 ILE 51 HD13 -0.47 -0.01 -0.19 -0.04 0.88 0.17 2d9zA20 PRO 52 HA -0.04 0.05 0.55 -0.51 4.44 4.49 2d9zA20 PRO 52 HB2 -0.01 -0.03 0.06 -0.04 2.28 2.25 2d9zA20 PRO 52 HB3 -0.02 0.09 0.09 -0.04 2.02 2.13 2d9zA20 PRO 52 HG2 -0.01 -0.10 0.17 -0.04 2.03 2.05 2d9zA20 PRO 52 HG3 -0.01 0.10 0.08 -0.04 2.03 2.16 2d9zA20 PRO 52 HD2 -0.02 0.12 0.23 -0.04 3.68 3.96 2d9zA20 PRO 52 HD3 -0.04 0.18 -0.08 -0.04 3.65 3.67 2d9zA20 LEU 53 H -0.02 0.23 0.30 -0.55 8.37 8.33 2d9zA20 LEU 53 HA -0.00 0.03 0.30 -0.75 4.35 3.93 2d9zA20 LEU 53 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.65 2d9zA20 LEU 53 HB3 -0.00 0.11 -0.05 -0.04 1.64 1.65 2d9zA20 LEU 53 HG -0.02 -0.11 0.09 -0.04 1.64 1.57 2d9zA20 LEU 53 HD13 -0.01 0.03 -0.16 -0.04 0.93 0.75 2d9zA20 LEU 53 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 2d9zA20 SER 54 H -0.01 -0.07 -0.56 -0.55 8.46 7.27 2d9zA20 SER 54 HA -0.00 0.13 0.34 -0.75 4.49 4.21 2d9zA20 SER 54 HB2 -0.00 -0.11 0.04 -0.04 3.95 3.84 2d9zA20 SER 54 HB3 -0.00 0.03 0.00 -0.04 3.93 3.92 2d9zA20 GLU 55 H 0.00 0.20 -0.06 -0.55 8.60 8.19 2d9zA20 GLU 55 HA 0.01 -0.08 0.35 -0.75 4.29 3.81 2d9zA20 GLU 55 HB2 0.01 0.01 0.17 -0.04 2.09 2.23 2d9zA20 GLU 55 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 2d9zA20 GLU 55 HG2 0.06 -0.01 0.01 -0.04 2.34 2.37 2d9zA20 GLU 55 HG3 0.03 -0.19 0.07 -0.04 2.34 2.22 2d9zA20 ILE 56 H 0.02 0.14 -0.34 -0.55 8.25 7.52 2d9zA20 ILE 56 HA 0.04 -0.14 0.23 -0.75 4.18 3.56 2d9zA20 ILE 56 HB 0.03 0.26 0.05 -0.04 1.89 2.19 2d9zA20 ILE 56 HG12 0.08 -0.04 -0.11 -0.04 1.49 1.38 2d9zA20 ILE 56 HG13 0.08 -0.10 -0.13 -0.04 1.21 1.02 2d9zA20 ILE 56 HG23 0.05 -0.03 -0.23 -0.04 0.93 0.69 2d9zA20 ILE 56 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.67 2d9zA20 LEU 57 H 0.01 0.41 0.36 -0.55 8.37 8.60 2d9zA20 LEU 57 HA 0.01 0.19 0.86 -0.75 4.35 4.65 2d9zA20 LEU 57 HB2 -0.01 0.12 0.27 -0.04 1.64 1.98 2d9zA20 LEU 57 HB3 -0.00 -0.10 0.05 -0.04 1.64 1.55 2d9zA20 LEU 57 HG -0.00 0.15 0.12 -0.04 1.64 1.87 2d9zA20 LEU 57 HD13 -0.01 -0.04 -0.19 -0.04 0.93 0.64 2d9zA20 LEU 57 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 2d9zA20 ARG 58 H 0.01 0.27 0.33 -0.55 8.46 8.51 2d9zA20 ARG 58 HA 0.01 0.10 0.39 -0.75 4.34 4.09 2d9zA20 ARG 58 HB2 0.00 0.15 -0.34 -0.04 1.90 1.67 2d9zA20 ARG 58 HB3 0.00 -0.01 -0.08 -0.04 1.80 1.68 2d9zA20 ARG 58 HG2 0.01 -0.01 0.18 -0.04 1.67 1.80 2d9zA20 ARG 58 HG3 0.01 0.05 0.21 -0.04 1.67 1.89 2d9zA20 ARG 58 HD2 0.00 0.07 0.05 -0.04 3.22 3.30 2d9zA20 ARG 58 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 2d9zA20 ILE 59 H 0.02 0.15 0.19 -0.55 8.25 8.06 2d9zA20 ILE 59 HA 0.05 0.41 1.01 -0.75 4.18 4.90 2d9zA20 ILE 59 HB 0.04 -0.01 0.07 -0.04 1.89 1.95 2d9zA20 ILE 59 HG12 0.03 -0.04 -0.07 -0.04 1.49 1.37 2d9zA20 ILE 59 HG13 0.01 0.03 -0.05 -0.04 1.21 1.16 2d9zA20 ILE 59 HG23 0.14 -0.01 -0.03 -0.04 0.93 0.99 2d9zA20 ILE 59 HD13 0.19 0.03 -0.19 -0.04 0.88 0.87 2d9zA20 SER 60 H 0.02 0.28 0.27 -0.55 8.46 8.49 2d9zA20 SER 60 HA 0.02 0.11 0.95 -0.75 4.49 4.81 2d9zA20 SER 60 HB2 -0.02 -0.00 -0.13 -0.04 3.95 3.75 2d9zA20 SER 60 HB3 -0.06 0.02 0.06 -0.04 3.93 3.91 2d9zA20 SER 61 H 0.03 0.10 0.10 -0.55 8.46 8.14 2d9zA20 SER 61 HA 0.05 0.11 0.53 -0.75 4.49 4.43 2d9zA20 SER 61 HB2 0.03 -0.04 0.18 -0.04 3.95 4.08 2d9zA20 SER 61 HB3 0.03 -0.01 0.00 -0.04 3.93 3.91 2d9zA20 PRO 62 HA -0.11 0.11 0.35 -0.51 4.44 4.28 2d9zA20 PRO 62 HB2 0.07 -0.09 0.12 -0.04 2.28 2.35 2d9zA20 PRO 62 HB3 0.09 0.04 0.10 -0.04 2.02 2.22 2d9zA20 PRO 62 HG2 0.03 0.06 -0.08 -0.04 2.03 2.00 2d9zA20 PRO 62 HG3 0.05 0.05 0.05 -0.04 2.03 2.13 2d9zA20 PRO 62 HD2 0.03 -0.09 0.16 -0.04 3.68 3.73 2d9zA20 PRO 62 HD3 0.04 0.13 0.16 -0.04 3.65 3.93 2d9zA20 ARG 63 H -0.03 0.08 0.08 -0.55 8.46 8.03 2d9zA20 ARG 63 HA 0.06 -0.02 0.28 -0.75 4.34 3.90 2d9zA20 ARG 63 HB2 0.01 0.21 -0.43 -0.04 1.90 1.64 2d9zA20 ARG 63 HB3 0.04 0.00 0.20 -0.04 1.80 2.00 2d9zA20 ARG 63 HG2 0.07 -0.01 0.01 -0.04 1.67 1.70 2d9zA20 ARG 63 HG3 0.06 -0.06 -0.10 -0.04 1.67 1.53 2d9zA20 ARG 63 HD2 0.02 0.04 -0.11 -0.04 3.22 3.13 2d9zA20 ARG 63 HD3 0.03 -0.00 -0.03 -0.04 3.22 3.18 2d9zA20 ASP 64 H -0.85 0.01 -0.27 -0.55 8.40 6.74 2d9zA20 ASP 64 HA -0.13 -0.03 0.34 -0.75 4.63 4.06 2d9zA20 ASP 64 HB2 -0.06 0.26 -0.19 -0.04 2.71 2.68 2d9zA20 ASP 64 HB3 -0.10 0.12 -0.13 -0.04 2.70 2.55 2d9zA20 PHE 65 H 0.05 0.04 0.05 -0.55 8.34 7.93 2d9zA20 PHE 65 HA 0.07 0.24 0.92 -0.75 4.62 5.10 2d9zA20 PHE 65 HB2 0.02 -0.02 0.07 -0.04 3.15 3.18 2d9zA20 PHE 65 HB3 0.03 0.05 0.06 -0.04 3.06 3.16 2d9zA20 PHE 65 HD2 0.04 0.05 -0.03 -0.04 7.28 7.30 2d9zA20 PHE 65 HE2 0.04 0.02 -0.02 -0.04 7.38 7.38 2d9zA20 PHE 65 HZ 0.04 -0.02 0.01 -0.04 7.32 7.31 2d9zA20 THR 66 H 0.16 0.02 0.10 -0.55 8.28 8.02 2d9zA20 THR 66 HA 0.04 0.26 0.88 -0.75 4.39 4.82 2d9zA20 THR 66 HB 0.02 0.00 -0.12 -0.04 4.32 4.19 2d9zA20 THR 66 HG23 0.08 0.06 -0.15 -0.04 1.22 1.17 2d9zA20 ASN 67 H -0.04 0.09 0.10 -0.55 8.53 8.15 2d9zA20 ASN 67 HA -0.07 0.25 0.91 -0.75 4.76 5.11 2d9zA20 ASN 67 HB2 -0.18 -0.05 0.06 -0.04 2.88 2.67 2d9zA20 ASN 67 HB3 -0.18 0.10 0.00 -0.04 2.79 2.67 2d9zA20 ASN 67 HD21 -0.20 0.08 -0.04 -0.04 7.03 6.83 2d9zA20 ASN 67 HD22 -0.26 0.02 -0.10 -0.04 7.74 7.35 2d9zA20 ILE 68 H -0.09 -0.03 0.17 -0.55 8.25 7.75 2d9zA20 ILE 68 HA -0.07 0.29 0.88 -0.75 4.18 4.52 2d9zA20 ILE 68 HB -0.09 0.00 0.13 -0.04 1.89 1.90 2d9zA20 ILE 68 HG12 -0.17 -0.01 0.02 -0.04 1.49 1.29 2d9zA20 ILE 68 HG13 -0.09 -0.06 -0.19 -0.04 1.21 0.84 2d9zA20 ILE 68 HG23 -0.17 0.05 -0.17 -0.04 0.93 0.60 2d9zA20 ILE 68 HD13 -0.14 0.01 -0.03 -0.04 0.88 0.68 2d9zA20 SER 69 H -0.04 0.03 0.10 -0.55 8.46 8.01 2d9zA20 SER 69 HA -0.02 0.16 0.35 -0.75 4.49 4.22 2d9zA20 SER 69 HB2 -0.04 0.21 -0.35 -0.04 3.95 3.74 2d9zA20 SER 69 HB3 -0.02 -0.21 -0.09 -0.04 3.93 3.57 2d9zA20 GLN 70 H -0.00 0.16 0.10 -0.55 8.47 8.18 2d9zA20 GLN 70 HA 0.02 0.10 0.39 -0.75 4.36 4.12 2d9zA20 GLN 70 HB2 0.00 0.00 0.14 -0.04 2.15 2.26 2d9zA20 GLN 70 HB3 0.01 -0.07 0.10 -0.04 2.02 2.03 2d9zA20 GLN 70 HG2 0.02 0.06 -0.08 -0.04 2.40 2.36 2d9zA20 GLN 70 HG3 0.01 0.00 0.02 -0.04 2.39 2.38 2d9zA20 GLN 70 HE21 0.00 -0.01 0.00 -0.04 6.97 6.93 2d9zA20 GLN 70 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2d9zA20 GLY 71 H 0.01 0.02 -0.12 -0.55 8.43 7.80 2d9zA20 GLY 71 HA2 0.03 0.17 0.36 -0.51 4.01 4.06 2d9zA20 GLY 71 HA3 0.03 0.08 0.33 -0.51 4.01 3.95 2d9zA20 SER 72 H -0.00 0.04 -0.07 -0.55 8.46 7.88 2d9zA20 SER 72 HA -0.00 0.19 0.73 -0.75 4.49 4.64 2d9zA20 SER 72 HB2 -0.02 -0.10 0.06 -0.04 3.95 3.85 2d9zA20 SER 72 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.90 2d9zA20 ASN 73 H -0.02 -0.07 -0.08 -0.55 8.53 7.81 2d9zA20 ASN 73 HA -0.01 0.52 0.90 -0.75 4.76 5.42 2d9zA20 ASN 73 HB2 -0.06 -0.11 0.14 -0.04 2.88 2.81 2d9zA20 ASN 73 HB3 -0.03 -0.03 0.10 -0.04 2.79 2.78 2d9zA20 ASN 73 HD21 -0.02 0.57 0.20 -0.04 7.03 7.74 2d9zA20 ASN 73 HD22 -0.03 -0.12 -0.04 -0.04 7.74 7.51 2d9zA20 PRO 74 HA 0.10 0.05 0.33 -0.51 4.44 4.41 2d9zA20 PRO 74 HB2 0.05 0.16 0.01 -0.04 2.28 2.45 2d9zA20 PRO 74 HB3 0.06 0.04 0.03 -0.04 2.02 2.11 2d9zA20 PRO 74 HG2 0.02 -0.04 -0.15 -0.04 2.03 1.83 2d9zA20 PRO 74 HG3 0.03 0.05 -0.10 -0.04 2.03 1.97 2d9zA20 PRO 74 HD2 0.01 0.21 -0.10 -0.04 3.68 3.76 2d9zA20 PRO 74 HD3 0.02 0.12 -0.47 -0.04 3.65 3.28 2d9zA20 HIS 75 H 0.29 0.15 0.09 -0.55 8.41 8.40 2d9zA20 HIS 75 HA 0.04 0.52 0.91 -0.75 4.63 5.34 2d9zA20 HIS 75 HB2 0.05 0.01 -0.07 -0.04 3.26 3.20 2d9zA20 HIS 75 HB3 0.18 -0.05 -0.14 -0.04 3.20 3.15 2d9zA20 HIS 75 HD2 -0.04 0.02 -0.51 -0.04 6.97 6.39 2d9zA20 HIS 75 HE1 -0.05 0.14 -0.04 -0.04 7.75 7.76 2d9zA20 CYS 76 H -0.03 0.28 0.25 -0.55 8.50 8.45 2d9zA20 CYS 76 HA -0.10 0.14 0.78 -0.75 4.58 4.64 2d9zA20 CYS 76 HB2 0.05 -0.06 0.04 -0.04 2.97 2.96 2d9zA20 CYS 76 HB3 0.18 0.04 0.22 -0.04 2.97 3.37 2d9zA20 PHE 77 H -0.19 0.40 0.32 -0.55 8.34 8.32 2d9zA20 PHE 77 HA -0.01 0.24 0.71 -0.75 4.62 4.81 2d9zA20 PHE 77 HB2 0.02 -0.02 0.02 -0.04 3.15 3.13 2d9zA20 PHE 77 HB3 0.01 0.04 -0.21 -0.04 3.06 2.86 2d9zA20 PHE 77 HD2 0.03 -0.02 -0.26 -0.04 7.28 6.99 2d9zA20 PHE 77 HE2 0.09 -0.03 -0.17 -0.04 7.38 7.23 2d9zA20 PHE 77 HZ 0.07 -0.01 -0.16 -0.04 7.32 7.18 2d9zA20 GLU 78 H 0.16 0.16 0.18 -0.55 8.60 8.54 2d9zA20 GLU 78 HA -0.33 0.13 1.16 -0.75 4.29 4.50 2d9zA20 GLU 78 HB2 -0.19 -0.06 0.21 -0.04 2.09 2.02 2d9zA20 GLU 78 HB3 -0.80 0.06 0.01 -0.04 1.99 1.23 2d9zA20 GLU 78 HG2 -0.57 -0.05 -0.12 -0.04 2.34 1.55 2d9zA20 GLU 78 HG3 0.20 -0.05 -0.30 -0.04 2.34 2.15 2d9zA20 ILE 79 H -0.10 0.31 0.12 -0.55 8.25 8.03 2d9zA20 ILE 79 HA 0.12 0.14 0.62 -0.75 4.18 4.30 2d9zA20 ILE 79 HB 0.25 -0.09 0.15 -0.04 1.89 2.15 2d9zA20 ILE 79 HG12 0.44 0.06 -0.15 -0.04 1.49 1.79 2d9zA20 ILE 79 HG13 0.27 -0.04 -0.11 -0.04 1.21 1.29 2d9zA20 ILE 79 HG23 0.16 0.01 -0.18 -0.04 0.93 0.88 2d9zA20 ILE 79 HD13 0.42 -0.00 -0.12 -0.04 0.88 1.13 2d9zA20 ILE 80 H -0.00 0.60 0.36 -0.55 8.25 8.65 2d9zA20 ILE 80 HA -0.12 0.02 0.70 -0.75 4.18 4.03 2d9zA20 ILE 80 HB -0.02 0.10 0.29 -0.04 1.89 2.21 2d9zA20 ILE 80 HG12 -0.06 -0.02 -0.08 -0.04 1.49 1.29 2d9zA20 ILE 80 HG13 -0.13 -0.05 -0.11 -0.04 1.21 0.88 2d9zA20 ILE 80 HG23 -0.04 -0.00 -0.15 -0.04 0.93 0.69 2d9zA20 ILE 80 HD13 -0.05 0.05 -0.04 -0.04 0.88 0.80 2d9zA20 THR 81 H -0.13 0.31 0.19 -0.55 8.28 8.11 2d9zA20 THR 81 HA -0.01 0.35 0.90 -0.75 4.39 4.88 2d9zA20 THR 81 HB 0.03 -0.14 0.03 -0.04 4.32 4.19 2d9zA20 THR 81 HG23 0.11 -0.03 -0.39 -0.04 1.22 0.86 2d9zA20 ASP 82 H -0.00 0.24 0.14 -0.55 8.40 8.23 2d9zA20 ASP 82 HA -0.02 0.12 0.40 -0.75 4.63 4.37 2d9zA20 ASP 82 HB2 -0.00 -0.05 0.19 -0.04 2.71 2.80 2d9zA20 ASP 82 HB3 -0.00 0.01 -0.02 -0.04 2.70 2.65 2d9zA20 THR 83 H -0.00 0.03 -0.03 -0.55 8.28 7.73 2d9zA20 THR 83 HA -0.00 0.05 0.36 -0.75 4.39 4.05 2d9zA20 THR 83 HB 0.04 0.01 0.10 -0.04 4.32 4.43 2d9zA20 THR 83 HG23 0.09 -0.00 0.02 -0.04 1.22 1.28 2d9zA20 MET 84 H -0.19 0.12 -0.14 -0.55 8.47 7.72 2d9zA20 MET 84 HA -0.12 0.19 0.44 -0.75 4.52 4.27 2d9zA20 MET 84 HB2 -0.12 -0.12 0.13 -0.04 2.15 2.00 2d9zA20 MET 84 HB3 -0.06 0.18 -0.12 -0.04 2.03 1.99 2d9zA20 MET 84 HG2 -0.31 -0.08 -0.17 -0.04 2.63 2.03 2d9zA20 MET 84 HG3 -0.51 0.02 -0.30 -0.04 2.56 1.73 2d9zA20 MET 84 HE3 0.10 -0.02 0.01 -0.04 2.10 2.15 2d9zA20 VAL 85 H -0.15 0.10 0.16 -0.55 8.24 7.80 2d9zA20 VAL 85 HA -0.30 0.18 0.87 -0.75 4.13 4.13 2d9zA20 VAL 85 HB 0.01 -0.10 0.15 -0.04 2.12 2.14 2d9zA20 VAL 85 HG13 -0.44 0.06 -0.18 -0.04 0.97 0.37 2d9zA20 VAL 85 HG23 -0.09 0.01 -0.01 -0.04 0.95 0.82 2d9zA20 TYR 86 H -0.23 0.66 0.34 -0.55 8.29 8.50 2d9zA20 TYR 86 HA 0.17 0.21 0.94 -0.75 4.56 5.13 2d9zA20 TYR 86 HB2 0.04 -0.02 0.07 -0.04 3.06 3.11 2d9zA20 TYR 86 HB3 0.19 -0.03 -0.00 -0.04 2.98 3.10 2d9zA20 TYR 86 HD2 0.13 0.01 -0.14 -0.04 7.15 7.11 2d9zA20 TYR 86 HE2 0.08 -0.04 -0.12 -0.04 6.85 6.73 2d9zA20 PHE 87 H 0.16 0.49 0.31 -0.55 8.34 8.75 2d9zA20 PHE 87 HA -0.28 0.18 1.10 -0.75 4.62 4.86 2d9zA20 PHE 87 HB2 -1.91 -0.05 0.09 -0.04 3.15 1.24 2d9zA20 PHE 87 HB3 -0.57 0.04 -0.04 -0.04 3.06 2.45 2d9zA20 PHE 87 HD2 -0.42 0.06 -0.17 -0.04 7.28 6.71 2d9zA20 PHE 87 HE2 -0.18 0.06 -0.18 -0.04 7.38 7.04 2d9zA20 PHE 87 HZ -0.09 -0.00 -0.10 -0.04 7.32 7.09 2d9zA20 VAL 88 H -0.53 0.48 0.31 -0.55 8.24 7.94 2d9zA20 VAL 88 HA -0.26 0.28 1.12 -0.75 4.13 4.51 2d9zA20 VAL 88 HB -1.04 -0.01 0.02 -0.04 2.12 1.04 2d9zA20 VAL 88 HG13 -0.70 0.00 0.03 -0.04 0.97 0.27 2d9zA20 VAL 88 HG23 -0.10 -0.02 -0.27 -0.04 0.95 0.52 2d9zA20 GLY 89 H -0.24 0.29 0.21 -0.55 8.43 8.14 2d9zA20 GLY 89 HA2 -0.08 0.02 0.43 -0.51 4.01 3.87 2d9zA20 GLY 89 HA3 -0.08 0.05 1.02 -0.51 4.01 4.49 2d9zA20 GLU 90 H -0.07 0.09 0.19 -0.55 8.60 8.27 2d9zA20 GLU 90 HA 0.02 0.33 0.69 -0.75 4.29 4.57 2d9zA20 GLU 90 HB2 -0.02 0.04 -0.01 -0.04 2.09 2.07 2d9zA20 GLU 90 HB3 -0.06 -0.04 0.15 -0.04 1.99 2.01 2d9zA20 GLU 90 HG2 -0.03 0.11 -0.18 -0.04 2.34 2.20 2d9zA20 GLU 90 HG3 -0.05 0.01 -0.10 -0.04 2.34 2.16 2d9zA20 ASN 91 H 0.01 0.45 0.08 -0.55 8.53 8.52 2d9zA20 ASN 91 HA -0.01 -0.04 0.81 -0.75 4.76 4.77 2d9zA20 ASN 91 HB2 0.00 -0.00 -0.30 -0.04 2.88 2.54 2d9zA20 ASN 91 HB3 0.01 0.15 -0.10 -0.04 2.79 2.81 2d9zA20 ASN 91 HD21 -0.00 -0.16 0.03 -0.04 7.03 6.86 2d9zA20 ASN 91 HD22 -0.00 0.08 0.05 -0.04 7.74 7.83 2d9zA20 ASN 92 H -0.01 0.01 0.06 -0.55 8.53 8.04 2d9zA20 ASN 92 HA -0.02 0.18 0.57 -0.75 4.76 4.74 2d9zA20 ASN 92 HB2 -0.02 0.05 0.01 -0.04 2.88 2.88 2d9zA20 ASN 92 HB3 -0.02 -0.02 0.01 -0.04 2.79 2.72 2d9zA20 ASN 92 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.96 2d9zA20 ASN 92 HD22 -0.01 -0.01 -0.10 -0.04 7.74 7.58 2d9zA20 GLY 93 H -0.00 -0.05 -0.11 -0.55 8.43 7.71 2d9zA20 GLY 93 HA2 0.00 0.14 0.25 -0.51 4.01 3.89 2d9zA20 GLY 93 HA3 0.00 0.11 0.60 -0.51 4.01 4.20 2d9zA20 ASP 94 H 0.00 0.21 0.06 -0.55 8.40 8.12 2d9zA20 ASP 94 HA 0.01 0.15 0.80 -0.75 4.63 4.83 2d9zA20 ASP 94 HB2 0.01 0.01 0.04 -0.04 2.71 2.72 2d9zA20 ASP 94 HB3 0.01 0.05 0.07 -0.04 2.70 2.78 2d9zA20 SER 95 H 0.01 0.31 0.06 -0.55 8.46 8.30 2d9zA20 SER 95 HA 0.01 0.09 0.63 -0.75 4.49 4.47 2d9zA20 SER 95 HB2 -0.01 -0.06 -0.00 -0.04 3.95 3.84 2d9zA20 SER 95 HB3 -0.01 -0.04 -0.05 -0.04 3.93 3.79 2d9zA20 SER 96 H 0.03 0.17 0.09 -0.55 8.46 8.21 2d9zA20 SER 96 HA 0.04 0.11 0.49 -0.75 4.49 4.37 2d9zA20 SER 96 HB2 0.03 0.01 0.14 -0.04 3.95 4.09 2d9zA20 SER 96 HB3 0.06 0.01 0.15 -0.04 3.93 4.11 2d9zA20 HIS 97 H 0.08 0.14 0.01 -0.55 8.41 8.10 2d9zA20 HIS 97 HA 0.01 0.00 0.40 -0.75 4.63 4.29 2d9zA20 HIS 97 HB2 0.01 0.21 -0.25 -0.04 3.26 3.20 2d9zA20 HIS 97 HB3 0.01 -0.00 -0.05 -0.04 3.20 3.12 2d9zA20 HIS 97 HD2 0.01 -0.04 -0.20 -0.04 6.97 6.69 2d9zA20 HIS 97 HE1 0.02 0.04 -0.03 -0.04 7.75 7.74 2d9zA20 ASN 98 H -0.21 0.16 0.03 -0.55 8.53 7.96 2d9zA20 ASN 98 HA 0.10 0.23 0.62 -0.75 4.76 4.96 2d9zA20 ASN 98 HB2 0.01 -0.13 0.12 -0.04 2.88 2.84 2d9zA20 ASN 98 HB3 0.03 0.21 0.10 -0.04 2.79 3.09 2d9zA20 ASN 98 HD21 -0.02 -0.25 0.18 -0.04 7.03 6.90 2d9zA20 ASN 98 HD22 -0.03 0.09 0.08 -0.04 7.74 7.85 2d9zA20 PRO 99 HA 0.04 0.06 0.40 -0.51 4.44 4.43 2d9zA20 PRO 99 HB2 0.06 0.09 0.07 -0.04 2.28 2.46 2d9zA20 PRO 99 HB3 0.11 0.06 0.10 -0.04 2.02 2.24 2d9zA20 PRO 99 HG2 0.05 0.07 -0.01 -0.04 2.03 2.11 2d9zA20 PRO 99 HG3 0.08 0.10 0.04 -0.04 2.03 2.21 2d9zA20 PRO 99 HD2 0.09 0.15 0.19 -0.04 3.68 4.07 2d9zA20 PRO 99 HD3 0.24 0.16 0.06 -0.04 3.65 4.07 2d9zA20 VAL 100 H 0.02 -0.03 -0.74 -0.55 8.24 6.94 2d9zA20 VAL 100 HA 0.01 0.18 0.52 -0.75 4.13 4.09 2d9zA20 VAL 100 HB 0.01 -0.06 0.06 -0.04 2.12 2.09 2d9zA20 VAL 100 HG13 0.00 0.02 -0.04 -0.04 0.97 0.91 2d9zA20 VAL 100 HG23 0.02 0.00 0.00 -0.04 0.95 0.93 2d9zA20 LEU 101 H -0.01 0.12 -0.00 -0.55 8.37 7.94 2d9zA20 LEU 101 HA -0.01 0.18 0.64 -0.75 4.35 4.40 2d9zA20 LEU 101 HB2 -0.02 -0.05 0.25 -0.04 1.64 1.78 2d9zA20 LEU 101 HB3 -0.02 0.21 0.09 -0.04 1.64 1.88 2d9zA20 LEU 101 HG -0.01 -0.03 -0.02 -0.04 1.64 1.53 2d9zA20 LEU 101 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 2d9zA20 LEU 101 HD23 -0.03 0.01 -0.00 -0.04 0.89 0.83 2d9zA20 ALA 102 H -0.02 0.25 0.14 -0.55 8.40 8.22 2d9zA20 ALA 102 HA 0.00 -0.06 0.26 -0.75 4.34 3.78 2d9zA20 ALA 102 HB3 -0.02 0.03 0.01 -0.04 1.41 1.40 2d9zA20 ALA 103 H 0.02 0.09 -0.83 -0.55 8.40 7.13 2d9zA20 ALA 103 HA 0.07 0.01 0.31 -0.75 4.34 3.97 2d9zA20 ALA 103 HB3 0.03 0.07 0.04 -0.04 1.41 1.51 2d9zA20 THR 104 H 0.01 0.42 -0.11 -0.55 8.28 8.05 2d9zA20 THR 104 HA 0.00 0.05 0.55 -0.75 4.39 4.24 2d9zA20 THR 104 HB -0.13 -0.03 0.05 -0.04 4.32 4.17 2d9zA20 THR 104 HG23 -0.08 -0.00 0.03 -0.04 1.22 1.13 2d9zA20 GLY 105 H 0.03 0.16 -0.37 -0.55 8.43 7.71 2d9zA20 GLY 105 HA2 0.05 0.00 0.30 -0.51 4.01 3.85 2d9zA20 GLY 105 HA3 0.05 0.37 0.91 -0.51 4.01 4.83 2d9zA20 VAL 106 H -0.01 0.11 -0.17 -0.55 8.24 7.62 2d9zA20 VAL 106 HA -0.04 0.22 0.92 -0.75 4.13 4.47 2d9zA20 VAL 106 HB -0.03 -0.08 -0.02 -0.04 2.12 1.95 2d9zA20 VAL 106 HG13 -0.03 -0.00 -0.16 -0.04 0.97 0.73 2d9zA20 VAL 106 HG23 -0.04 0.02 -0.32 -0.04 0.95 0.56 2d9zA20 GLY 107 H -0.03 0.45 0.16 -0.55 8.43 8.46 2d9zA20 GLY 107 HA2 -0.02 -0.03 0.39 -0.51 4.01 3.84 2d9zA20 GLY 107 HA3 -0.03 0.04 0.70 -0.51 4.01 4.21 2d9zA20 LEU 108 H -0.01 0.14 0.17 -0.55 8.37 8.12 2d9zA20 LEU 108 HA 0.02 0.19 0.55 -0.75 4.35 4.36 2d9zA20 LEU 108 HB2 0.01 0.09 -0.01 -0.04 1.64 1.68 2d9zA20 LEU 108 HB3 0.00 -0.00 0.14 -0.04 1.64 1.74 2d9zA20 LEU 108 HG 0.03 -0.07 -0.26 -0.04 1.64 1.29 2d9zA20 LEU 108 HD13 0.02 0.02 -0.07 -0.04 0.93 0.86 2d9zA20 LEU 108 HD23 0.01 0.03 -0.03 -0.04 0.89 0.86 2d9zA20 ASP 109 H -0.03 0.09 0.06 -0.55 8.40 7.97 2d9zA20 ASP 109 HA 0.02 0.13 0.35 -0.75 4.63 4.38 2d9zA20 ASP 109 HB2 -0.17 -0.09 0.04 -0.04 2.71 2.45 2d9zA20 ASP 109 HB3 -0.08 0.09 0.04 -0.04 2.70 2.72 2d9zA20 VAL 110 H -0.01 0.01 -0.40 -0.55 8.24 7.30 2d9zA20 VAL 110 HA 0.09 0.09 0.32 -0.75 4.13 3.87 2d9zA20 VAL 110 HB 0.05 -0.08 -0.03 -0.04 2.12 2.02 2d9zA20 VAL 110 HG13 0.03 -0.03 -0.27 -0.04 0.97 0.66 2d9zA20 VAL 110 HG23 0.20 0.04 -0.07 -0.04 0.95 1.08 2d9zA20 ALA 111 H 0.08 0.15 -0.42 -0.55 8.40 7.66 2d9zA20 ALA 111 HA 0.22 0.02 0.38 -0.75 4.34 4.21 2d9zA20 ALA 111 HB3 0.13 0.05 0.13 -0.04 1.41 1.68 2d9zA20 GLN 112 H 0.09 0.70 -0.07 -0.55 8.47 8.64 2d9zA20 GLN 112 HA 0.06 -0.00 0.28 -0.75 4.36 3.95 2d9zA20 GLN 112 HB2 0.05 0.18 0.10 -0.04 2.15 2.44 2d9zA20 GLN 112 HB3 0.03 -0.02 -0.00 -0.04 2.02 1.99 2d9zA20 GLN 112 HG2 0.05 -0.02 0.01 -0.04 2.40 2.39 2d9zA20 GLN 112 HG3 0.05 0.15 -0.10 -0.04 2.39 2.45 2d9zA20 GLN 112 HE21 0.03 0.00 -0.05 -0.04 6.97 6.90 2d9zA20 GLN 112 HE22 0.03 0.00 -0.02 -0.04 7.69 7.66 2d9zA20 SER 113 H 0.09 0.32 -0.52 -0.55 8.46 7.79 2d9zA20 SER 113 HA -0.02 0.02 0.39 -0.75 4.49 4.13 2d9zA20 SER 113 HB2 0.06 0.26 0.17 -0.04 3.95 4.40 2d9zA20 SER 113 HB3 -0.10 -0.03 -0.01 -0.04 3.93 3.75 2d9zA20 TRP 114 H 0.30 0.38 0.02 -0.55 7.97 8.13 2d9zA20 TRP 114 HA -0.00 -0.01 0.34 -0.75 4.62 4.19 2d9zA20 TRP 114 HB2 0.06 0.10 0.17 -0.04 3.23 3.52 2d9zA20 TRP 114 HB3 0.10 -0.05 -0.08 -0.04 3.23 3.16 2d9zA20 TRP 114 HD1 0.01 0.16 -0.04 -0.04 7.22 7.31 2d9zA20 TRP 114 HE1 0.00 0.04 -0.14 -0.04 10.20 10.06 2d9zA20 TRP 114 HE3 0.23 -0.06 -0.09 -0.04 7.59 7.63 2d9zA20 TRP 114 HZ2 -0.02 0.00 -0.55 -0.04 7.44 6.83 2d9zA20 TRP 114 HZ3 0.21 -0.06 -0.20 -0.04 7.13 7.04 2d9zA20 TRP 114 HH2 0.08 0.12 -0.23 -0.04 7.19 7.13 2d9zA20 GLU 115 H 0.03 0.65 -0.25 -0.55 8.60 8.49 2d9zA20 GLU 115 HA -0.81 -0.03 0.25 -0.75 4.29 2.95 2d9zA20 GLU 115 HB2 -0.54 -0.06 -0.08 -0.04 2.09 1.37 2d9zA20 GLU 115 HB3 -0.14 0.18 0.03 -0.04 1.99 2.02 2d9zA20 GLU 115 HG2 -0.23 0.01 -0.29 -0.04 2.34 1.79 2d9zA20 GLU 115 HG3 -0.51 -0.07 -0.09 -0.04 2.34 1.63 2d9zA20 LYS 116 H -0.07 0.52 -0.22 -0.55 8.42 8.09 2d9zA20 LYS 116 HA -0.07 0.00 0.40 -0.75 4.32 3.90 2d9zA20 LYS 116 HB2 -0.05 0.18 0.22 -0.04 1.87 2.17 2d9zA20 LYS 116 HB3 -0.05 -0.06 0.01 -0.04 1.79 1.65 2d9zA20 LYS 116 HG2 -0.04 0.03 0.06 -0.04 1.46 1.46 2d9zA20 LYS 116 HG3 -0.03 -0.04 0.01 -0.04 1.46 1.36 2d9zA20 LYS 116 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.64 2d9zA20 LYS 116 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.58 2d9zA20 LYS 116 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 2d9zA20 LYS 116 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2d9zA20 ALA 117 H -0.09 0.59 -0.09 -0.55 8.40 8.27 2d9zA20 ALA 117 HA -0.08 0.02 0.41 -0.75 4.34 3.93 2d9zA20 ALA 117 HB3 -0.17 0.02 0.05 -0.04 1.41 1.27 2d9zA20 ILE 118 H 0.01 0.64 0.05 -0.55 8.25 8.40 2d9zA20 ILE 118 HA 0.05 -0.03 0.27 -0.75 4.18 3.72 2d9zA20 ILE 118 HB -0.02 0.08 -0.02 -0.04 1.89 1.89 2d9zA20 ILE 118 HG12 0.32 -0.06 -0.03 -0.04 1.49 1.68 2d9zA20 ILE 118 HG13 0.32 0.11 0.05 -0.04 1.21 1.65 2d9zA20 ILE 118 HG23 0.11 -0.02 -0.17 -0.04 0.93 0.82 2d9zA20 ILE 118 HD13 0.56 -0.04 -0.17 -0.04 0.88 1.19 2d9zA20 ARG 119 H -0.07 0.39 -0.62 -0.55 8.46 7.61 2d9zA20 ARG 119 HA -0.02 0.01 0.42 -0.75 4.34 4.00 2d9zA20 ARG 119 HB2 -0.08 -0.00 0.07 -0.04 1.90 1.85 2d9zA20 ARG 119 HB3 -0.06 0.12 0.15 -0.04 1.80 1.96 2d9zA20 ARG 119 HG2 -0.02 -0.00 -0.13 -0.04 1.67 1.47 2d9zA20 ARG 119 HG3 -0.02 -0.07 0.00 -0.04 1.67 1.53 2d9zA20 ARG 119 HD2 -0.03 -0.05 -0.03 -0.04 3.22 3.06 2d9zA20 ARG 119 HD3 -0.04 0.04 -0.03 -0.04 3.22 3.16 2d9zA20 GLN 120 H -0.04 0.61 0.03 -0.55 8.47 8.53 2d9zA20 GLN 120 HA -0.03 -0.04 0.44 -0.75 4.36 3.99 2d9zA20 GLN 120 HB2 -0.04 0.20 0.22 -0.04 2.15 2.48 2d9zA20 GLN 120 HB3 -0.04 -0.02 0.13 -0.04 2.02 2.04 2d9zA20 GLN 120 HG2 -0.04 -0.04 0.01 -0.04 2.40 2.29 2d9zA20 GLN 120 HG3 -0.03 -0.02 -0.04 -0.04 2.39 2.26 2d9zA20 GLN 120 HE21 -0.03 0.03 0.02 -0.04 6.97 6.94 2d9zA20 GLN 120 HE22 -0.02 -0.04 0.00 -0.04 7.69 7.59 2d9zA20 ALA 121 H -0.03 0.71 -0.06 -0.55 8.40 8.47 2d9zA20 ALA 121 HA -0.03 0.06 0.28 -0.75 4.34 3.90 2d9zA20 ALA 121 HB3 -0.02 0.00 -0.04 -0.04 1.41 1.31 2d9zA20 LEU 122 H -0.01 0.27 -0.55 -0.55 8.37 7.54 2d9zA20 LEU 122 HA -0.01 -0.06 0.24 -0.75 4.35 3.77 2d9zA20 LEU 122 HB2 -0.01 0.30 0.13 -0.04 1.64 2.02 2d9zA20 LEU 122 HB3 -0.00 -0.05 -0.06 -0.04 1.64 1.49 2d9zA20 LEU 122 HG 0.00 0.02 -0.00 -0.04 1.64 1.62 2d9zA20 LEU 122 HD13 0.01 -0.04 0.04 -0.04 0.93 0.89 2d9zA20 LEU 122 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 2d9zA20 MET 123 H -0.01 0.37 -0.16 -0.55 8.47 8.12 2d9zA20 MET 123 HA -0.01 -0.05 0.40 -0.75 4.52 4.11 2d9zA20 MET 123 HB2 -0.02 0.11 0.21 -0.04 2.15 2.41 2d9zA20 MET 123 HB3 -0.01 -0.11 0.04 -0.04 2.03 1.91 2d9zA20 MET 123 HG2 -0.01 0.15 0.15 -0.04 2.63 2.87 2d9zA20 MET 123 HG3 -0.01 -0.09 0.07 -0.04 2.56 2.48 2d9zA20 MET 123 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.04 2d9zA20 SER 124 H -0.02 0.33 -0.11 -0.55 8.46 8.12 2d9zA20 SER 124 HA -0.01 0.03 0.90 -0.75 4.49 4.65 2d9zA20 SER 124 HB2 -0.02 -0.06 0.01 -0.04 3.95 3.85 2d9zA20 SER 124 HB3 -0.02 -0.00 0.14 -0.04 3.93 4.01 2d9zA20 GLY 125 H -0.01 0.11 0.07 -0.55 8.43 8.05 2d9zA20 GLY 125 HA2 -0.02 0.25 0.89 -0.51 4.01 4.62 2d9zA20 GLY 125 HA3 -0.01 0.02 0.39 -0.51 4.01 3.90 2d9zA20 PRO 126 HA -0.01 0.11 0.43 -0.51 4.44 4.46 2d9zA20 PRO 126 HB2 -0.01 -0.00 0.07 -0.04 2.28 2.30 2d9zA20 PRO 126 HB3 -0.01 -0.00 0.14 -0.04 2.02 2.10 2d9zA20 PRO 126 HG2 -0.01 0.02 0.02 -0.04 2.03 2.02 2d9zA20 PRO 126 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 2d9zA20 PRO 126 HD2 -0.01 0.09 0.26 -0.04 3.68 3.98 2d9zA20 PRO 126 HD3 -0.01 0.13 0.20 -0.04 3.65 3.93 2d9zA20 SER 127 H -0.01 -0.05 -0.83 -0.55 8.46 7.02 2d9zA20 SER 127 HA -0.01 -0.05 0.29 -0.75 4.49 3.96 2d9zA20 SER 127 HB2 -0.01 0.12 -0.09 -0.04 3.95 3.92 2d9zA20 SER 127 HB3 -0.01 -0.04 -0.09 -0.04 3.93 3.75 2d9zA20 SER 128 H -0.01 0.13 0.11 -0.55 8.46 8.15 2d9zA20 SER 128 HA -0.01 0.04 0.63 -0.75 4.49 4.40 2d9zA20 SER 128 HB2 -0.01 0.31 -0.17 -0.04 3.95 4.04 2d9zA20 SER 128 HB3 -0.01 -0.07 0.09 -0.04 3.93 3.90 2d9zA20 GLY 129 H -0.01 0.16 0.03 -0.55 8.43 8.06 2d9zA20 GLY 129 HA2 -0.01 0.08 0.20 -0.51 4.01 3.77 2d9zA20 GLY 129 HA3 -0.01 0.13 0.31 -0.51 4.01 3.93