============================================================================= 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 4.882 -7.549 8.520 -99.200 -91.000 TRP6 13 1.020 7.129 -7.827 7.858 -99.200 -91.000 HIS 16 0.900 6.274 -4.666 -3.792 -99.200 -91.000 TYR 17 0.840 3.155 -8.728 -9.823 -99.200 -91.000 HIS 27 0.900 9.792 -5.826 1.323 -99.200 -91.000 TYR 28 0.840 4.307 -2.619 9.723 -99.200 -91.000 TRP 29 1.040 3.723 -2.498 1.391 -99.200 -91.000 TRP6 29 1.020 2.530 -1.819 -0.528 -99.200 -91.000 PHE 39 1.000 9.075 1.880 8.255 -99.200 -91.000 TYR 47 0.840 13.551 6.065 3.349 -99.200 -91.000 TYR 48 0.840 12.645 -1.418 0.071 -99.200 -91.000 PHE 65 1.000 -6.141 -10.955 -13.591 -99.200 -91.000 HIS 75 0.900 -2.667 -7.879 -10.817 -99.200 -91.000 PHE 77 1.000 -4.253 -2.226 -4.764 -99.200 -91.000 TYR 86 0.840 6.226 0.199 -7.179 -99.200 -91.000 PHE 87 1.000 1.738 -5.313 -12.024 -99.200 -91.000 HIS 97 0.900 -19.575 -19.421 3.899 -99.200 -91.000 TRP 114 1.040 -3.795 -2.880 3.147 -99.200 -91.000 TRP6 114 1.020 -2.118 -1.313 3.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9zA16 GLY 1 HA2 -0.01 -0.02 0.19 -0.51 4.01 3.66 2d9zA16 GLY 1 HA3 -0.01 -0.06 0.15 -0.51 4.01 3.59 2d9zA16 SER 2 H -0.01 0.11 0.07 -0.55 8.46 8.09 2d9zA16 SER 2 HA -0.00 0.04 0.54 -0.75 4.49 4.30 2d9zA16 SER 2 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.95 2d9zA16 SER 2 HB3 -0.00 -0.01 0.12 -0.04 3.93 3.99 2d9zA16 SER 3 H -0.00 0.12 0.16 -0.55 8.46 8.19 2d9zA16 SER 3 HA -0.01 0.06 0.44 -0.75 4.49 4.23 2d9zA16 SER 3 HB2 -0.00 -0.05 0.20 -0.04 3.95 4.06 2d9zA16 SER 3 HB3 -0.00 0.04 0.01 -0.04 3.93 3.93 2d9zA16 GLY 4 H -0.01 0.20 0.26 -0.55 8.43 8.34 2d9zA16 GLY 4 HA2 -0.00 0.12 0.70 -0.51 4.01 4.31 2d9zA16 GLY 4 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.82 2d9zA16 SER 5 H -0.01 0.07 0.15 -0.55 8.46 8.13 2d9zA16 SER 5 HA -0.00 0.22 0.82 -0.75 4.49 4.78 2d9zA16 SER 5 HB2 -0.01 0.02 0.01 -0.04 3.95 3.92 2d9zA16 SER 5 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 2d9zA16 SER 6 H -0.00 0.19 0.05 -0.55 8.46 8.15 2d9zA16 SER 6 HA -0.01 0.09 0.61 -0.75 4.49 4.42 2d9zA16 SER 6 HB2 -0.00 0.11 -0.30 -0.04 3.95 3.72 2d9zA16 SER 6 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.90 2d9zA16 GLY 7 H -0.01 0.28 0.11 -0.55 8.43 8.26 2d9zA16 GLY 7 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 2d9zA16 GLY 7 HA3 0.00 0.13 0.50 -0.51 4.01 4.13 2d9zA16 MET 8 H 0.01 0.11 0.10 -0.55 8.47 8.15 2d9zA16 MET 8 HA 0.01 -0.08 0.42 -0.75 4.52 4.11 2d9zA16 MET 8 HB2 0.03 0.00 0.02 -0.04 2.15 2.16 2d9zA16 MET 8 HB3 0.03 0.11 -0.01 -0.04 2.03 2.13 2d9zA16 MET 8 HG2 0.03 -0.07 0.12 -0.04 2.63 2.66 2d9zA16 MET 8 HG3 0.06 0.04 0.03 -0.04 2.56 2.64 2d9zA16 MET 8 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.05 2d9zA16 VAL 9 H -0.02 -0.01 0.36 -0.55 8.24 8.02 2d9zA16 VAL 9 HA -0.06 0.06 0.38 -0.75 4.13 3.75 2d9zA16 VAL 9 HB -0.06 0.02 -0.15 -0.04 2.12 1.89 2d9zA16 VAL 9 HG13 -0.10 0.00 -0.17 -0.04 0.97 0.65 2d9zA16 VAL 9 HG23 -0.03 -0.05 -0.12 -0.04 0.95 0.71 2d9zA16 LYS 10 H -0.10 0.42 0.00 -0.55 8.42 8.19 2d9zA16 LYS 10 HA -0.25 0.15 0.59 -0.75 4.32 4.06 2d9zA16 LYS 10 HB2 -0.50 0.07 -0.29 -0.04 1.87 1.12 2d9zA16 LYS 10 HB3 -0.89 -0.10 -0.06 -0.04 1.79 0.70 2d9zA16 LYS 10 HG2 -2.34 -0.02 -0.18 -0.04 1.46 -1.12 2d9zA16 LYS 10 HG3 -0.64 0.05 0.08 -0.04 1.46 0.91 2d9zA16 LYS 10 HD2 -0.61 0.05 -0.09 -0.04 1.69 1.00 2d9zA16 LYS 10 HD3 -1.43 -0.08 -0.12 -0.04 1.68 0.01 2d9zA16 LYS 10 HE2 -0.62 -0.12 -0.20 -0.04 2.99 2.01 2d9zA16 LYS 10 HE3 -1.45 0.03 -0.08 -0.04 2.99 1.46 2d9zA16 GLU 11 H -0.09 0.27 0.18 -0.55 8.60 8.42 2d9zA16 GLU 11 HA 0.23 0.26 0.87 -0.75 4.29 4.91 2d9zA16 GLU 11 HB2 -0.06 0.02 0.15 -0.04 2.09 2.16 2d9zA16 GLU 11 HB3 0.08 -0.05 -0.05 -0.04 1.99 1.93 2d9zA16 GLU 11 HG2 0.16 -0.02 -0.04 -0.04 2.34 2.40 2d9zA16 GLU 11 HG3 0.05 -0.02 -0.04 -0.04 2.34 2.29 2d9zA16 GLY 12 H -0.52 0.47 0.26 -0.55 8.43 8.09 2d9zA16 GLY 12 HA2 0.12 -0.04 0.39 -0.51 4.01 3.98 2d9zA16 GLY 12 HA3 0.24 0.26 0.81 -0.51 4.01 4.81 2d9zA16 TRP 13 H 0.49 0.15 0.18 -0.55 7.97 8.25 2d9zA16 TRP 13 HA 0.02 0.11 0.62 -0.75 4.62 4.61 2d9zA16 TRP 13 HB2 0.04 0.02 0.12 -0.04 3.23 3.38 2d9zA16 TRP 13 HB3 0.01 0.02 -0.09 -0.04 3.23 3.13 2d9zA16 TRP 13 HD1 0.27 0.01 0.07 -0.04 7.22 7.52 2d9zA16 TRP 13 HE1 0.19 -0.01 -0.00 -0.04 10.20 10.34 2d9zA16 TRP 13 HE3 0.08 0.02 -0.31 -0.04 7.59 7.33 2d9zA16 TRP 13 HZ2 0.06 -0.24 0.06 -0.04 7.44 7.28 2d9zA16 TRP 13 HZ3 0.13 0.19 0.05 -0.04 7.13 7.46 2d9zA16 TRP 13 HH2 0.10 0.03 0.19 -0.04 7.19 7.47 2d9zA16 MET 14 H -0.20 0.58 0.45 -0.55 8.47 8.75 2d9zA16 MET 14 HA -0.32 0.19 0.90 -0.75 4.52 4.54 2d9zA16 MET 14 HB2 -1.00 0.08 -0.17 -0.04 2.15 1.03 2d9zA16 MET 14 HB3 -1.87 -0.02 0.02 -0.04 2.03 0.13 2d9zA16 MET 14 HG2 -1.27 -0.03 -0.01 -0.04 2.63 1.27 2d9zA16 MET 14 HG3 -0.90 0.12 0.07 -0.04 2.56 1.80 2d9zA16 MET 14 HE3 -0.52 -0.01 -0.06 -0.04 2.10 1.47 2d9zA16 VAL 15 H -0.34 0.11 0.24 -0.55 8.24 7.70 2d9zA16 VAL 15 HA -0.13 0.39 1.09 -0.75 4.13 4.73 2d9zA16 VAL 15 HB -0.05 0.02 -0.03 -0.04 2.12 2.02 2d9zA16 VAL 15 HG13 -0.06 0.02 -0.13 -0.04 0.97 0.76 2d9zA16 VAL 15 HG23 -0.09 -0.01 -0.01 -0.04 0.95 0.80 2d9zA16 HIS 16 H 0.05 0.54 0.40 -0.55 8.41 8.86 2d9zA16 HIS 16 HA -0.09 0.30 0.81 -0.75 4.63 4.90 2d9zA16 HIS 16 HB2 -0.01 -0.03 -0.11 -0.04 3.26 3.08 2d9zA16 HIS 16 HB3 -0.14 -0.05 -0.36 -0.04 3.20 2.61 2d9zA16 HIS 16 HD2 0.15 -0.05 -0.21 -0.04 6.97 6.81 2d9zA16 HIS 16 HE1 0.24 -0.02 -0.13 -0.04 7.75 7.80 2d9zA16 TYR 17 H -0.23 0.46 0.33 -0.55 8.29 8.30 2d9zA16 TYR 17 HA -0.24 0.21 0.87 -0.75 4.56 4.64 2d9zA16 TYR 17 HB2 -0.10 0.35 0.09 -0.04 3.06 3.36 2d9zA16 TYR 17 HB3 -0.10 -0.12 -0.08 -0.04 2.98 2.64 2d9zA16 TYR 17 HD2 -0.13 0.13 -0.32 -0.04 7.15 6.79 2d9zA16 TYR 17 HE2 -0.79 -0.01 -0.16 -0.04 6.85 5.85 2d9zA16 THR 18 H 0.10 0.42 0.11 -0.55 8.28 8.36 2d9zA16 THR 18 HA 0.26 0.19 0.80 -0.75 4.39 4.89 2d9zA16 THR 18 HB 0.16 -0.15 0.08 -0.04 4.32 4.37 2d9zA16 THR 18 HG23 0.32 -0.00 -0.09 -0.04 1.22 1.41 2d9zA16 SER 19 H 0.18 0.19 0.12 -0.55 8.46 8.40 2d9zA16 SER 19 HA 0.07 0.11 0.28 -0.75 4.49 4.20 2d9zA16 SER 19 HB2 0.19 0.02 0.11 -0.04 3.95 4.23 2d9zA16 SER 19 HB3 0.08 -0.13 0.19 -0.04 3.93 4.03 2d9zA16 ARG 20 H 0.06 0.04 -0.01 -0.55 8.46 8.00 2d9zA16 ARG 20 HA 0.02 0.09 0.37 -0.75 4.34 4.06 2d9zA16 ARG 20 HB2 0.03 0.04 0.00 -0.04 1.90 1.92 2d9zA16 ARG 20 HB3 0.03 0.01 0.11 -0.04 1.80 1.91 2d9zA16 ARG 20 HG2 0.06 -0.13 0.07 -0.04 1.67 1.63 2d9zA16 ARG 20 HG3 0.05 0.06 -0.02 -0.04 1.67 1.72 2d9zA16 ARG 20 HD2 0.03 0.02 0.04 -0.04 3.22 3.27 2d9zA16 ARG 20 HD3 0.05 0.01 0.02 -0.04 3.22 3.27 2d9zA16 ASP 21 H 0.06 -0.01 -0.29 -0.55 8.40 7.62 2d9zA16 ASP 21 HA 0.02 0.09 0.73 -0.75 4.63 4.71 2d9zA16 ASP 21 HB2 0.06 -0.05 0.03 -0.04 2.71 2.71 2d9zA16 ASP 21 HB3 0.06 0.02 0.10 -0.04 2.70 2.84 2d9zA16 ASN 22 H -0.01 0.20 0.11 -0.55 8.53 8.29 2d9zA16 ASN 22 HA -0.04 0.23 0.35 -0.75 4.76 4.54 2d9zA16 ASN 22 HB2 -0.15 -0.06 -0.01 -0.04 2.88 2.62 2d9zA16 ASN 22 HB3 -0.11 0.12 0.08 -0.04 2.79 2.84 2d9zA16 ASN 22 HD21 -0.04 0.00 0.05 -0.04 7.03 7.00 2d9zA16 ASN 22 HD22 -0.06 -0.00 -0.10 -0.04 7.74 7.54 2d9zA16 LEU 23 H -0.01 0.00 -0.10 -0.55 8.37 7.71 2d9zA16 LEU 23 HA -0.03 -0.07 0.35 -0.75 4.35 3.85 2d9zA16 LEU 23 HB2 -0.00 -0.06 0.12 -0.04 1.64 1.66 2d9zA16 LEU 23 HB3 0.01 -0.02 0.09 -0.04 1.64 1.69 2d9zA16 LEU 23 HG 0.01 0.26 -0.10 -0.04 1.64 1.77 2d9zA16 LEU 23 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.89 2d9zA16 LEU 23 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 2d9zA16 ARG 24 H -0.03 -0.05 0.24 -0.55 8.46 8.07 2d9zA16 ARG 24 HA 0.00 0.15 0.47 -0.75 4.34 4.21 2d9zA16 ARG 24 HB2 -0.01 0.00 0.12 -0.04 1.90 1.97 2d9zA16 ARG 24 HB3 -0.02 -0.07 -0.03 -0.04 1.80 1.64 2d9zA16 ARG 24 HG2 -0.02 -0.12 -0.00 -0.04 1.67 1.49 2d9zA16 ARG 24 HG3 0.07 0.05 -0.34 -0.04 1.67 1.41 2d9zA16 ARG 24 HD2 -0.00 -0.02 -0.08 -0.04 3.22 3.07 2d9zA16 ARG 24 HD3 0.01 -0.07 -0.18 -0.04 3.22 2.94 2d9zA16 LYS 25 H -0.08 0.45 0.39 -0.55 8.42 8.62 2d9zA16 LYS 25 HA -0.07 0.08 0.76 -0.75 4.32 4.33 2d9zA16 LYS 25 HB2 0.07 -0.05 0.06 -0.04 1.87 1.91 2d9zA16 LYS 25 HB3 0.00 -0.03 0.01 -0.04 1.79 1.73 2d9zA16 LYS 25 HG2 0.06 0.09 -0.08 -0.04 1.46 1.49 2d9zA16 LYS 25 HG3 -0.05 0.11 -0.42 -0.04 1.46 1.05 2d9zA16 LYS 25 HD2 0.10 0.01 -0.06 -0.04 1.69 1.70 2d9zA16 LYS 25 HD3 0.28 -0.08 -0.08 -0.04 1.68 1.76 2d9zA16 LYS 25 HE2 0.32 -0.04 -0.05 -0.04 2.99 3.17 2d9zA16 LYS 25 HE3 0.16 0.04 -0.02 -0.04 2.99 3.13 2d9zA16 ARG 26 H -0.19 0.20 0.15 -0.55 8.46 8.07 2d9zA16 ARG 26 HA -0.13 0.39 1.17 -0.75 4.34 5.02 2d9zA16 ARG 26 HB2 -0.02 -0.06 -0.05 -0.04 1.90 1.73 2d9zA16 ARG 26 HB3 0.07 -0.01 0.12 -0.04 1.80 1.94 2d9zA16 ARG 26 HG2 0.42 -0.02 -0.24 -0.04 1.67 1.79 2d9zA16 ARG 26 HG3 0.09 0.09 -0.27 -0.04 1.67 1.54 2d9zA16 ARG 26 HD2 0.00 -0.03 -0.15 -0.04 3.22 3.00 2d9zA16 ARG 26 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 2d9zA16 HIS 27 H -0.01 0.57 0.36 -0.55 8.41 8.79 2d9zA16 HIS 27 HA 0.03 0.24 0.76 -0.75 4.63 4.91 2d9zA16 HIS 27 HB2 0.12 -0.08 -0.17 -0.04 3.26 3.09 2d9zA16 HIS 27 HB3 -0.10 0.12 -0.15 -0.04 3.20 3.02 2d9zA16 HIS 27 HD2 0.04 -0.02 -0.22 -0.04 6.97 6.73 2d9zA16 HIS 27 HE1 -0.04 0.00 -0.05 -0.04 7.75 7.63 2d9zA16 TYR 28 H -0.56 0.61 0.12 -0.55 8.29 7.92 2d9zA16 TYR 28 HA -0.77 0.00 0.42 -0.75 4.56 3.46 2d9zA16 TYR 28 HB2 -1.71 -0.09 -0.11 -0.04 3.06 1.11 2d9zA16 TYR 28 HB3 -0.41 0.09 0.04 -0.04 2.98 2.66 2d9zA16 TYR 28 HD2 -0.43 -0.03 -0.14 -0.04 7.15 6.50 2d9zA16 TYR 28 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.79 2d9zA16 TRP 29 H -0.08 0.46 0.43 -0.55 7.97 8.24 2d9zA16 TRP 29 HA -0.10 -0.00 0.62 -0.75 4.62 4.39 2d9zA16 TRP 29 HB2 -0.48 0.16 0.16 -0.04 3.23 3.03 2d9zA16 TRP 29 HB3 -0.26 -0.03 -0.08 -0.04 3.23 2.82 2d9zA16 TRP 29 HD1 -0.18 -0.02 -0.37 -0.04 7.22 6.61 2d9zA16 TRP 29 HE1 -0.26 0.00 -0.13 -0.04 10.20 9.77 2d9zA16 TRP 29 HE3 -0.43 0.02 -0.13 -0.04 7.59 7.01 2d9zA16 TRP 29 HZ2 -0.75 0.00 -0.18 -0.04 7.44 6.47 2d9zA16 TRP 29 HZ3 -0.05 -0.01 -0.13 -0.04 7.13 6.90 2d9zA16 TRP 29 HH2 -0.19 -0.03 -0.16 -0.04 7.19 6.77 2d9zA16 ARG 30 H 0.10 0.33 0.27 -0.55 8.46 8.60 2d9zA16 ARG 30 HA 0.19 0.16 1.05 -0.75 4.34 4.99 2d9zA16 ARG 30 HB2 0.30 0.04 -0.12 -0.04 1.90 2.07 2d9zA16 ARG 30 HB3 0.26 0.01 0.17 -0.04 1.80 2.20 2d9zA16 ARG 30 HG2 0.13 -0.04 -0.08 -0.04 1.67 1.64 2d9zA16 ARG 30 HG3 0.17 -0.01 0.07 -0.04 1.67 1.86 2d9zA16 ARG 30 HD2 0.14 0.06 -0.04 -0.04 3.22 3.34 2d9zA16 ARG 30 HD3 0.16 -0.04 -0.04 -0.04 3.22 3.26 2d9zA16 LEU 31 H 0.15 0.73 0.36 -0.55 8.37 9.06 2d9zA16 LEU 31 HA 0.10 0.13 1.02 -0.75 4.35 4.84 2d9zA16 LEU 31 HB2 0.32 -0.02 -0.09 -0.04 1.64 1.81 2d9zA16 LEU 31 HB3 0.03 0.05 0.11 -0.04 1.64 1.78 2d9zA16 LEU 31 HG 0.02 0.06 -0.23 -0.04 1.64 1.44 2d9zA16 LEU 31 HD13 0.08 0.01 -0.03 -0.04 0.93 0.95 2d9zA16 LEU 31 HD23 0.02 0.00 -0.15 -0.04 0.89 0.72 2d9zA16 ASP 32 H 0.03 0.29 0.09 -0.55 8.40 8.27 2d9zA16 ASP 32 HA 0.00 -0.01 0.90 -0.75 4.63 4.76 2d9zA16 ASP 32 HB2 0.03 0.09 -0.12 -0.04 2.71 2.67 2d9zA16 ASP 32 HB3 0.02 -0.10 0.09 -0.04 2.70 2.66 2d9zA16 SER 33 H -0.00 0.16 0.15 -0.55 8.46 8.22 2d9zA16 SER 33 HA -0.01 0.19 0.46 -0.75 4.49 4.38 2d9zA16 SER 33 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.95 2d9zA16 SER 33 HB3 -0.01 0.08 0.17 -0.04 3.93 4.13 2d9zA16 LYS 34 H 0.00 -0.15 -0.66 -0.55 8.42 7.06 2d9zA16 LYS 34 HA -0.01 0.26 0.88 -0.75 4.32 4.70 2d9zA16 LYS 34 HB2 -0.00 -0.11 0.14 -0.04 1.87 1.86 2d9zA16 LYS 34 HB3 -0.01 0.04 0.01 -0.04 1.79 1.79 2d9zA16 LYS 34 HG2 -0.01 0.10 -0.07 -0.04 1.46 1.44 2d9zA16 LYS 34 HG3 -0.00 -0.12 -0.11 -0.04 1.46 1.19 2d9zA16 LYS 34 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 2d9zA16 LYS 34 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2d9zA16 LYS 34 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 2d9zA16 LYS 34 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 2d9zA16 CYS 35 H 0.00 0.13 0.13 -0.55 8.50 8.22 2d9zA16 CYS 35 HA -0.01 0.10 0.68 -0.75 4.58 4.60 2d9zA16 CYS 35 HB2 -0.03 0.00 -0.11 -0.04 2.97 2.80 2d9zA16 CYS 35 HB3 -0.03 -0.00 -0.01 -0.04 2.97 2.88 2d9zA16 LEU 36 H -0.02 0.38 0.28 -0.55 8.37 8.47 2d9zA16 LEU 36 HA 0.02 0.17 0.89 -0.75 4.35 4.67 2d9zA16 LEU 36 HB2 0.01 -0.02 0.13 -0.04 1.64 1.73 2d9zA16 LEU 36 HB3 -0.09 0.09 0.18 -0.04 1.64 1.78 2d9zA16 LEU 36 HG -0.25 -0.02 -0.12 -0.04 1.64 1.20 2d9zA16 LEU 36 HD13 0.19 -0.01 -0.10 -0.04 0.93 0.98 2d9zA16 LEU 36 HD23 -0.27 -0.01 -0.11 -0.04 0.89 0.46 2d9zA16 THR 37 H -0.02 0.80 0.44 -0.55 8.28 8.95 2d9zA16 THR 37 HA -0.14 0.07 0.90 -0.75 4.39 4.46 2d9zA16 THR 37 HB 0.10 0.00 0.10 -0.04 4.32 4.48 2d9zA16 THR 37 HG23 -0.18 0.01 0.11 -0.04 1.22 1.11 2d9zA16 LEU 38 H -0.24 0.27 0.22 -0.55 8.37 8.07 2d9zA16 LEU 38 HA -0.20 0.17 0.71 -0.75 4.35 4.28 2d9zA16 LEU 38 HB2 -0.17 -0.04 0.03 -0.04 1.64 1.42 2d9zA16 LEU 38 HB3 -0.14 -0.04 -0.05 -0.04 1.64 1.37 2d9zA16 LEU 38 HG -1.35 0.04 -0.13 -0.04 1.64 0.15 2d9zA16 LEU 38 HD13 -0.98 -0.00 -0.21 -0.04 0.93 -0.30 2d9zA16 LEU 38 HD23 -0.17 0.01 -0.16 -0.04 0.89 0.53 2d9zA16 PHE 39 H 0.05 0.17 -0.04 -0.55 8.34 7.96 2d9zA16 PHE 39 HA -0.01 -0.04 0.67 -0.75 4.62 4.48 2d9zA16 PHE 39 HB2 0.11 0.21 0.03 -0.04 3.15 3.45 2d9zA16 PHE 39 HB3 -0.05 0.21 0.02 -0.04 3.06 3.20 2d9zA16 PHE 39 HD2 0.06 -0.01 -0.20 -0.04 7.28 7.10 2d9zA16 PHE 39 HE2 0.06 0.04 -0.15 -0.04 7.38 7.28 2d9zA16 PHE 39 HZ 0.05 -0.05 -0.03 -0.04 7.32 7.25 2d9zA16 GLN 40 H -0.05 0.18 0.07 -0.55 8.47 8.12 2d9zA16 GLN 40 HA -0.26 0.05 0.39 -0.75 4.36 3.79 2d9zA16 GLN 40 HB2 -0.14 0.00 0.09 -0.04 2.15 2.06 2d9zA16 GLN 40 HB3 0.02 0.00 0.04 -0.04 2.02 2.04 2d9zA16 GLN 40 HG2 0.05 0.02 -0.02 -0.04 2.40 2.42 2d9zA16 GLN 40 HG3 -0.16 0.01 0.04 -0.04 2.39 2.24 2d9zA16 GLN 40 HE21 0.07 0.00 -0.03 -0.04 6.97 6.98 2d9zA16 GLN 40 HE22 0.05 -0.00 -0.02 -0.04 7.69 7.67 2d9zA16 ASN 41 H 0.10 0.12 -0.24 -0.55 8.53 7.97 2d9zA16 ASN 41 HA 0.39 0.21 0.84 -0.75 4.76 5.46 2d9zA16 ASN 41 HB2 0.12 0.08 -0.14 -0.04 2.88 2.90 2d9zA16 ASN 41 HB3 0.22 -0.09 0.10 -0.04 2.79 2.98 2d9zA16 ASN 41 HD21 0.10 0.05 -0.02 -0.04 7.03 7.12 2d9zA16 ASN 41 HD22 0.10 0.01 -0.05 -0.04 7.74 7.75 2d9zA16 GLU 42 H 0.42 0.14 0.12 -0.55 8.60 8.74 2d9zA16 GLU 42 HA -0.54 0.15 0.50 -0.75 4.29 3.65 2d9zA16 GLU 42 HB2 -0.09 0.04 0.05 -0.04 2.09 2.05 2d9zA16 GLU 42 HB3 0.49 0.00 0.09 -0.04 1.99 2.54 2d9zA16 GLU 42 HG2 0.31 -0.02 0.12 -0.04 2.34 2.70 2d9zA16 GLU 42 HG3 0.08 0.02 -0.03 -0.04 2.34 2.37 2d9zA16 SER 43 H 0.05 0.02 -0.11 -0.55 8.46 7.87 2d9zA16 SER 43 HA -0.08 0.22 0.91 -0.75 4.49 4.79 2d9zA16 SER 43 HB2 0.01 -0.03 0.01 -0.04 3.95 3.90 2d9zA16 SER 43 HB3 0.02 -0.02 0.15 -0.04 3.93 4.05 2d9zA16 GLY 44 H -0.07 0.37 0.05 -0.55 8.43 8.23 2d9zA16 GLY 44 HA2 0.04 -0.01 0.37 -0.51 4.01 3.91 2d9zA16 GLY 44 HA3 0.08 0.07 0.27 -0.51 4.01 3.92 2d9zA16 SER 45 H 0.08 0.05 0.14 -0.55 8.46 8.18 2d9zA16 SER 45 HA 0.12 0.22 0.79 -0.75 4.49 4.86 2d9zA16 SER 45 HB2 0.05 0.02 0.04 -0.04 3.95 4.01 2d9zA16 SER 45 HB3 0.07 -0.06 0.14 -0.04 3.93 4.03 2d9zA16 LYS 46 H 0.10 -0.05 0.11 -0.55 8.42 8.02 2d9zA16 LYS 46 HA 0.13 0.02 0.40 -0.75 4.32 4.12 2d9zA16 LYS 46 HB2 0.06 -0.02 0.13 -0.04 1.87 1.99 2d9zA16 LYS 46 HB3 0.06 -0.05 0.08 -0.04 1.79 1.83 2d9zA16 LYS 46 HG2 -0.04 0.21 -0.24 -0.04 1.46 1.35 2d9zA16 LYS 46 HG3 0.03 -0.02 0.05 -0.04 1.46 1.48 2d9zA16 LYS 46 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2d9zA16 LYS 46 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.56 2d9zA16 LYS 46 HE2 -0.07 0.01 0.00 -0.04 2.99 2.90 2d9zA16 LYS 46 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.88 2d9zA16 TYR 47 H 0.29 0.07 0.18 -0.55 8.29 8.28 2d9zA16 TYR 47 HA -0.48 0.21 0.74 -0.75 4.56 4.27 2d9zA16 TYR 47 HB2 -0.46 0.06 0.09 -0.04 3.06 2.71 2d9zA16 TYR 47 HB3 -0.17 0.05 0.08 -0.04 2.98 2.91 2d9zA16 TYR 47 HD2 -0.16 0.01 -0.11 -0.04 7.15 6.85 2d9zA16 TYR 47 HE2 -0.12 -0.08 -0.12 -0.04 6.85 6.49 2d9zA16 TYR 48 H -0.34 0.29 0.11 -0.55 8.29 7.80 2d9zA16 TYR 48 HA -0.42 0.17 0.67 -0.75 4.56 4.23 2d9zA16 TYR 48 HB2 -0.29 -0.13 -0.03 -0.04 3.06 2.57 2d9zA16 TYR 48 HB3 -0.33 -0.03 -0.10 -0.04 2.98 2.47 2d9zA16 TYR 48 HD2 -0.24 -0.02 -0.10 -0.04 7.15 6.74 2d9zA16 TYR 48 HE2 -0.09 0.01 -0.09 -0.04 6.85 6.64 2d9zA16 LYS 49 H -0.18 0.18 0.14 -0.55 8.42 8.00 2d9zA16 LYS 49 HA -0.16 0.12 0.39 -0.75 4.32 3.92 2d9zA16 LYS 49 HB2 -0.60 0.16 -0.34 -0.04 1.87 1.05 2d9zA16 LYS 49 HB3 -0.23 -0.07 -0.18 -0.04 1.79 1.27 2d9zA16 LYS 49 HG2 -0.12 0.07 -0.03 -0.04 1.46 1.34 2d9zA16 LYS 49 HG3 -0.16 0.02 0.14 -0.04 1.46 1.42 2d9zA16 LYS 49 HD2 -0.30 0.03 -0.05 -0.04 1.69 1.33 2d9zA16 LYS 49 HD3 -0.14 -0.03 -0.10 -0.04 1.68 1.36 2d9zA16 LYS 49 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 2d9zA16 LYS 49 HE3 -0.10 0.02 0.02 -0.04 2.99 2.89 2d9zA16 GLU 50 H 0.04 0.22 0.14 -0.55 8.60 8.46 2d9zA16 GLU 50 HA -0.07 0.23 1.09 -0.75 4.29 4.79 2d9zA16 GLU 50 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.09 2d9zA16 GLU 50 HB3 -0.08 0.03 -0.03 -0.04 1.99 1.87 2d9zA16 GLU 50 HG2 -0.15 0.08 -0.03 -0.04 2.34 2.20 2d9zA16 GLU 50 HG3 -0.22 -0.09 -0.30 -0.04 2.34 1.70 2d9zA16 ILE 51 H -0.10 0.81 0.19 -0.55 8.25 8.60 2d9zA16 ILE 51 HA -0.04 0.20 0.94 -0.75 4.18 4.52 2d9zA16 ILE 51 HB -0.15 -0.04 0.05 -0.04 1.89 1.70 2d9zA16 ILE 51 HG12 -0.08 0.04 -0.17 -0.04 1.49 1.24 2d9zA16 ILE 51 HG13 -0.18 -0.12 -0.65 -0.04 1.21 0.22 2d9zA16 ILE 51 HG23 -0.02 -0.00 -0.17 -0.04 0.93 0.70 2d9zA16 ILE 51 HD13 -0.43 -0.01 -0.19 -0.04 0.88 0.22 2d9zA16 PRO 52 HA -0.02 0.05 0.57 -0.51 4.44 4.53 2d9zA16 PRO 52 HB2 -0.01 -0.03 0.08 -0.04 2.28 2.28 2d9zA16 PRO 52 HB3 -0.02 0.10 0.11 -0.04 2.02 2.16 2d9zA16 PRO 52 HG2 -0.01 -0.14 0.19 -0.04 2.03 2.03 2d9zA16 PRO 52 HG3 -0.02 0.11 0.09 -0.04 2.03 2.17 2d9zA16 PRO 52 HD2 -0.02 0.11 0.23 -0.04 3.68 3.96 2d9zA16 PRO 52 HD3 -0.03 0.18 -0.08 -0.04 3.65 3.68 2d9zA16 LEU 53 H -0.01 0.21 0.30 -0.55 8.37 8.32 2d9zA16 LEU 53 HA 0.01 0.02 0.30 -0.75 4.35 3.93 2d9zA16 LEU 53 HB2 -0.00 -0.00 0.07 -0.04 1.64 1.67 2d9zA16 LEU 53 HB3 0.00 0.15 -0.04 -0.04 1.64 1.71 2d9zA16 LEU 53 HG 0.00 -0.14 0.11 -0.04 1.64 1.57 2d9zA16 LEU 53 HD13 -0.00 0.09 -0.10 -0.04 0.93 0.88 2d9zA16 LEU 53 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2d9zA16 SER 54 H -0.00 -0.12 -0.74 -0.55 8.46 7.05 2d9zA16 SER 54 HA -0.00 0.17 0.36 -0.75 4.49 4.26 2d9zA16 SER 54 HB2 -0.01 -0.13 0.06 -0.04 3.95 3.83 2d9zA16 SER 54 HB3 -0.01 0.01 -0.05 -0.04 3.93 3.85 2d9zA16 GLU 55 H -0.00 0.21 0.01 -0.55 8.60 8.27 2d9zA16 GLU 55 HA 0.00 -0.07 0.37 -0.75 4.29 3.84 2d9zA16 GLU 55 HB2 0.00 0.02 0.18 -0.04 2.09 2.26 2d9zA16 GLU 55 HB3 0.02 -0.00 -0.03 -0.04 1.99 1.93 2d9zA16 GLU 55 HG2 0.03 0.01 0.02 -0.04 2.34 2.37 2d9zA16 GLU 55 HG3 0.01 -0.24 0.11 -0.04 2.34 2.18 2d9zA16 ILE 56 H 0.02 0.19 -0.50 -0.55 8.25 7.40 2d9zA16 ILE 56 HA 0.03 -0.05 0.23 -0.75 4.18 3.64 2d9zA16 ILE 56 HB 0.03 0.29 0.11 -0.04 1.89 2.27 2d9zA16 ILE 56 HG12 0.08 -0.06 -0.11 -0.04 1.49 1.36 2d9zA16 ILE 56 HG13 0.07 -0.10 -0.17 -0.04 1.21 0.97 2d9zA16 ILE 56 HG23 0.04 -0.04 -0.21 -0.04 0.93 0.69 2d9zA16 ILE 56 HD13 0.02 0.01 -0.20 -0.04 0.88 0.67 2d9zA16 LEU 57 H 0.00 0.35 0.64 -0.55 8.37 8.82 2d9zA16 LEU 57 HA -0.00 0.07 0.44 -0.75 4.35 4.11 2d9zA16 LEU 57 HB2 -0.01 -0.05 0.23 -0.04 1.64 1.76 2d9zA16 LEU 57 HB3 -0.01 -0.07 0.07 -0.04 1.64 1.59 2d9zA16 LEU 57 HG -0.01 0.21 0.31 -0.04 1.64 2.11 2d9zA16 LEU 57 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.71 2d9zA16 LEU 57 HD23 -0.01 -0.02 0.07 -0.04 0.89 0.88 2d9zA16 ARG 58 H -0.00 0.24 0.13 -0.55 8.46 8.28 2d9zA16 ARG 58 HA 0.01 0.15 0.40 -0.75 4.34 4.14 2d9zA16 ARG 58 HB2 0.00 -0.07 0.16 -0.04 1.90 1.95 2d9zA16 ARG 58 HB3 -0.00 0.22 -0.10 -0.04 1.80 1.88 2d9zA16 ARG 58 HG2 -0.01 -0.07 -0.20 -0.04 1.67 1.35 2d9zA16 ARG 58 HG3 -0.00 -0.01 -0.38 -0.04 1.67 1.24 2d9zA16 ARG 58 HD2 0.00 0.03 -0.06 -0.04 3.22 3.15 2d9zA16 ARG 58 HD3 -0.00 0.03 -0.07 -0.04 3.22 3.14 2d9zA16 ILE 59 H 0.01 0.17 0.15 -0.55 8.25 8.04 2d9zA16 ILE 59 HA 0.05 0.23 0.97 -0.75 4.18 4.67 2d9zA16 ILE 59 HB 0.02 0.00 0.09 -0.04 1.89 1.97 2d9zA16 ILE 59 HG12 0.01 -0.02 -0.07 -0.04 1.49 1.37 2d9zA16 ILE 59 HG13 -0.03 0.01 -0.02 -0.04 1.21 1.13 2d9zA16 ILE 59 HG23 0.11 -0.00 0.03 -0.04 0.93 1.02 2d9zA16 ILE 59 HD13 0.06 0.02 -0.12 -0.04 0.88 0.80 2d9zA16 SER 60 H 0.02 0.24 0.29 -0.55 8.46 8.46 2d9zA16 SER 60 HA 0.00 0.07 0.58 -0.75 4.49 4.40 2d9zA16 SER 60 HB2 -0.05 -0.01 0.10 -0.04 3.95 3.95 2d9zA16 SER 60 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.92 2d9zA16 SER 61 H 0.01 0.06 0.16 -0.55 8.46 8.15 2d9zA16 SER 61 HA 0.02 0.08 0.45 -0.75 4.49 4.29 2d9zA16 SER 61 HB2 0.00 -0.05 0.13 -0.04 3.95 3.99 2d9zA16 SER 61 HB3 0.00 0.07 0.03 -0.04 3.93 3.99 2d9zA16 PRO 62 HA -0.13 0.12 0.35 -0.51 4.44 4.27 2d9zA16 PRO 62 HB2 0.03 -0.12 0.16 -0.04 2.28 2.32 2d9zA16 PRO 62 HB3 0.03 0.12 0.15 -0.04 2.02 2.27 2d9zA16 PRO 62 HG2 0.02 0.02 -0.03 -0.04 2.03 2.01 2d9zA16 PRO 62 HG3 0.04 0.05 0.07 -0.04 2.03 2.14 2d9zA16 PRO 62 HD2 0.01 0.07 0.17 -0.04 3.68 3.90 2d9zA16 PRO 62 HD3 0.03 0.18 0.19 -0.04 3.65 4.00 2d9zA16 ARG 63 H -0.17 0.14 0.12 -0.55 8.46 8.00 2d9zA16 ARG 63 HA 0.01 -0.01 0.33 -0.75 4.34 3.91 2d9zA16 ARG 63 HB2 -0.01 0.16 -0.41 -0.04 1.90 1.60 2d9zA16 ARG 63 HB3 0.01 0.00 0.24 -0.04 1.80 2.01 2d9zA16 ARG 63 HG2 0.10 -0.01 0.05 -0.04 1.67 1.77 2d9zA16 ARG 63 HG3 0.10 -0.04 -0.01 -0.04 1.67 1.68 2d9zA16 ARG 63 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 2d9zA16 ARG 63 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.21 2d9zA16 ASP 64 H -0.89 0.07 -0.30 -0.55 8.40 6.74 2d9zA16 ASP 64 HA -0.09 0.22 0.85 -0.75 4.63 4.86 2d9zA16 ASP 64 HB2 -0.04 0.07 -0.03 -0.04 2.71 2.67 2d9zA16 ASP 64 HB3 0.09 -0.09 0.17 -0.04 2.70 2.83 2d9zA16 PHE 65 H -0.19 0.19 -0.32 -0.55 8.34 7.47 2d9zA16 PHE 65 HA 0.15 0.18 0.68 -0.75 4.62 4.88 2d9zA16 PHE 65 HB2 0.03 0.04 0.10 -0.04 3.15 3.28 2d9zA16 PHE 65 HB3 0.05 0.05 0.09 -0.04 3.06 3.21 2d9zA16 PHE 65 HD2 0.04 0.04 -0.03 -0.04 7.28 7.28 2d9zA16 PHE 65 HE2 -0.17 0.11 0.04 -0.04 7.38 7.32 2d9zA16 PHE 65 HZ -0.08 0.06 0.04 -0.04 7.32 7.30 2d9zA16 THR 66 H 0.06 0.15 -0.62 -0.55 8.28 7.33 2d9zA16 THR 66 HA 0.06 0.26 0.84 -0.75 4.39 4.78 2d9zA16 THR 66 HB 0.02 0.04 -0.03 -0.04 4.32 4.31 2d9zA16 THR 66 HG23 0.05 -0.02 -0.13 -0.04 1.22 1.08 2d9zA16 ASN 67 H 0.01 0.07 0.02 -0.55 8.53 8.08 2d9zA16 ASN 67 HA -0.04 0.04 0.29 -0.75 4.76 4.29 2d9zA16 ASN 67 HB2 -0.15 -0.00 0.04 -0.04 2.88 2.72 2d9zA16 ASN 67 HB3 -0.17 0.07 -0.03 -0.04 2.79 2.62 2d9zA16 ASN 67 HD21 -0.05 0.06 -0.00 -0.04 7.03 7.00 2d9zA16 ASN 67 HD22 0.05 -0.03 -0.01 -0.04 7.74 7.72 2d9zA16 ILE 68 H -0.04 -0.08 -1.04 -0.55 8.25 6.54 2d9zA16 ILE 68 HA -0.11 0.19 0.87 -0.75 4.18 4.38 2d9zA16 ILE 68 HB -0.15 -0.01 0.00 -0.04 1.89 1.69 2d9zA16 ILE 68 HG12 -0.01 -0.05 -0.50 -0.04 1.49 0.89 2d9zA16 ILE 68 HG13 -0.06 -0.00 -0.16 -0.04 1.21 0.95 2d9zA16 ILE 68 HG23 -0.40 -0.01 -0.27 -0.04 0.93 0.20 2d9zA16 ILE 68 HD13 0.07 -0.00 -0.27 -0.04 0.88 0.63 2d9zA16 SER 69 H -0.07 0.14 0.10 -0.55 8.46 8.08 2d9zA16 SER 69 HA -0.02 0.19 0.82 -0.75 4.49 4.73 2d9zA16 SER 69 HB2 -0.03 0.05 0.03 -0.04 3.95 3.96 2d9zA16 SER 69 HB3 -0.04 -0.01 0.05 -0.04 3.93 3.90 2d9zA16 GLN 70 H -0.01 0.20 0.13 -0.55 8.47 8.25 2d9zA16 GLN 70 HA -0.02 0.06 0.26 -0.75 4.36 3.90 2d9zA16 GLN 70 HB2 -0.02 0.01 0.13 -0.04 2.15 2.22 2d9zA16 GLN 70 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.99 2d9zA16 GLN 70 HG2 -0.03 -0.08 -0.64 -0.04 2.40 1.62 2d9zA16 GLN 70 HG3 -0.03 0.03 -0.03 -0.04 2.39 2.32 2d9zA16 GLN 70 HE21 -0.02 -0.01 -0.09 -0.04 6.97 6.80 2d9zA16 GLN 70 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.60 2d9zA16 GLY 71 H -0.01 0.09 -0.75 -0.55 8.43 7.22 2d9zA16 GLY 71 HA2 -0.05 0.03 0.25 -0.51 4.01 3.73 2d9zA16 GLY 71 HA3 -0.01 0.00 0.10 -0.51 4.01 3.59 2d9zA16 SER 72 H -0.04 0.20 0.33 -0.55 8.46 8.41 2d9zA16 SER 72 HA -0.05 0.04 0.38 -0.75 4.49 4.11 2d9zA16 SER 72 HB2 -0.03 -0.03 0.08 -0.04 3.95 3.92 2d9zA16 SER 72 HB3 -0.03 0.06 0.17 -0.04 3.93 4.08 2d9zA16 ASN 73 H -0.03 0.00 -0.26 -0.55 8.53 7.70 2d9zA16 ASN 73 HA -0.02 0.41 1.02 -0.75 4.76 5.41 2d9zA16 ASN 73 HB2 -0.01 -0.06 0.14 -0.04 2.88 2.92 2d9zA16 ASN 73 HB3 0.01 -0.16 0.08 -0.04 2.79 2.68 2d9zA16 ASN 73 HD21 -0.01 -0.12 -0.22 -0.04 7.03 6.64 2d9zA16 ASN 73 HD22 -0.02 -0.04 -0.11 -0.04 7.74 7.53 2d9zA16 PRO 74 HA 0.18 0.04 0.34 -0.51 4.44 4.49 2d9zA16 PRO 74 HB2 -0.10 0.07 -0.06 -0.04 2.28 2.15 2d9zA16 PRO 74 HB3 -0.44 0.03 0.03 -0.04 2.02 1.61 2d9zA16 PRO 74 HG2 -0.07 -0.08 -0.05 -0.04 2.03 1.79 2d9zA16 PRO 74 HG3 -0.20 0.02 -0.00 -0.04 2.03 1.81 2d9zA16 PRO 74 HD2 -0.04 0.08 0.28 -0.04 3.68 3.96 2d9zA16 PRO 74 HD3 -0.09 0.35 -0.19 -0.04 3.65 3.68 2d9zA16 HIS 75 H 0.30 0.07 0.09 -0.55 8.41 8.32 2d9zA16 HIS 75 HA 0.08 0.41 0.86 -0.75 4.63 5.23 2d9zA16 HIS 75 HB2 0.02 0.21 -0.04 -0.04 3.26 3.40 2d9zA16 HIS 75 HB3 0.24 0.02 -0.15 -0.04 3.20 3.27 2d9zA16 HIS 75 HD2 0.07 0.12 -0.45 -0.04 6.97 6.66 2d9zA16 HIS 75 HE1 0.10 0.10 -0.18 -0.04 7.75 7.73 2d9zA16 CYS 76 H 0.05 0.21 0.30 -0.55 8.50 8.51 2d9zA16 CYS 76 HA 0.11 0.07 0.53 -0.75 4.58 4.53 2d9zA16 CYS 76 HB2 0.14 -0.08 0.07 -0.04 2.97 3.06 2d9zA16 CYS 76 HB3 0.24 0.01 0.13 -0.04 2.97 3.31 2d9zA16 PHE 77 H -0.19 0.28 0.19 -0.55 8.34 8.06 2d9zA16 PHE 77 HA 0.10 0.27 0.70 -0.75 4.62 4.94 2d9zA16 PHE 77 HB2 0.05 -0.04 0.09 -0.04 3.15 3.22 2d9zA16 PHE 77 HB3 0.07 0.06 -0.15 -0.04 3.06 2.99 2d9zA16 PHE 77 HD2 0.07 -0.03 -0.24 -0.04 7.28 7.04 2d9zA16 PHE 77 HE2 0.12 0.02 -0.11 -0.04 7.38 7.36 2d9zA16 PHE 77 HZ 0.09 0.01 -0.12 -0.04 7.32 7.25 2d9zA16 GLU 78 H 0.25 0.22 0.15 -0.55 8.60 8.67 2d9zA16 GLU 78 HA -0.27 0.17 1.09 -0.75 4.29 4.52 2d9zA16 GLU 78 HB2 -0.16 -0.10 0.15 -0.04 2.09 1.94 2d9zA16 GLU 78 HB3 -0.77 0.05 -0.02 -0.04 1.99 1.21 2d9zA16 GLU 78 HG2 -0.45 0.02 -0.14 -0.04 2.34 1.73 2d9zA16 GLU 78 HG3 0.22 -0.11 -0.72 -0.04 2.34 1.69 2d9zA16 ILE 79 H -0.02 0.41 0.23 -0.55 8.25 8.32 2d9zA16 ILE 79 HA 0.14 0.13 0.64 -0.75 4.18 4.33 2d9zA16 ILE 79 HB 0.29 -0.05 0.16 -0.04 1.89 2.26 2d9zA16 ILE 79 HG12 0.44 0.06 -0.10 -0.04 1.49 1.84 2d9zA16 ILE 79 HG13 0.43 -0.07 -0.06 -0.04 1.21 1.46 2d9zA16 ILE 79 HG23 0.18 0.01 -0.20 -0.04 0.93 0.88 2d9zA16 ILE 79 HD13 0.49 -0.00 -0.11 -0.04 0.88 1.22 2d9zA16 ILE 80 H 0.00 0.43 0.29 -0.55 8.25 8.42 2d9zA16 ILE 80 HA -0.15 0.02 0.78 -0.75 4.18 4.08 2d9zA16 ILE 80 HB -0.04 0.11 0.27 -0.04 1.89 2.20 2d9zA16 ILE 80 HG12 -0.08 -0.01 -0.04 -0.04 1.49 1.32 2d9zA16 ILE 80 HG13 -0.16 -0.09 -0.15 -0.04 1.21 0.77 2d9zA16 ILE 80 HG23 -0.06 0.01 -0.17 -0.04 0.93 0.67 2d9zA16 ILE 80 HD13 -0.05 0.05 0.12 -0.04 0.88 0.95 2d9zA16 THR 81 H -0.17 0.49 0.19 -0.55 8.28 8.25 2d9zA16 THR 81 HA -0.01 0.32 0.82 -0.75 4.39 4.77 2d9zA16 THR 81 HB 0.04 -0.11 -0.02 -0.04 4.32 4.20 2d9zA16 THR 81 HG23 0.13 -0.02 -0.31 -0.04 1.22 0.98 2d9zA16 ASP 82 H -0.01 0.38 0.21 -0.55 8.40 8.44 2d9zA16 ASP 82 HA -0.03 0.06 0.30 -0.75 4.63 4.21 2d9zA16 ASP 82 HB2 -0.01 -0.08 0.16 -0.04 2.71 2.74 2d9zA16 ASP 82 HB3 -0.01 0.02 -0.00 -0.04 2.70 2.66 2d9zA16 THR 83 H -0.01 -0.05 -0.46 -0.55 8.28 7.21 2d9zA16 THR 83 HA -0.01 0.04 0.43 -0.75 4.39 4.09 2d9zA16 THR 83 HB 0.03 0.01 -0.01 -0.04 4.32 4.30 2d9zA16 THR 83 HG23 0.01 -0.01 0.03 -0.04 1.22 1.22 2d9zA16 MET 84 H -0.15 0.10 0.06 -0.55 8.47 7.93 2d9zA16 MET 84 HA -0.13 0.14 0.55 -0.75 4.52 4.32 2d9zA16 MET 84 HB2 -0.11 -0.07 -0.15 -0.04 2.15 1.78 2d9zA16 MET 84 HB3 -0.22 -0.00 0.08 -0.04 2.03 1.85 2d9zA16 MET 84 HG2 -0.04 -0.03 0.20 -0.04 2.63 2.71 2d9zA16 MET 84 HG3 -0.02 0.25 -0.09 -0.04 2.56 2.66 2d9zA16 MET 84 HE3 0.05 -0.04 0.08 -0.04 2.10 2.15 2d9zA16 VAL 85 H -0.20 0.08 0.19 -0.55 8.24 7.76 2d9zA16 VAL 85 HA -0.36 0.15 0.86 -0.75 4.13 4.03 2d9zA16 VAL 85 HB -0.04 -0.08 0.10 -0.04 2.12 2.06 2d9zA16 VAL 85 HG13 -0.51 0.01 -0.22 -0.04 0.97 0.21 2d9zA16 VAL 85 HG23 -0.11 0.02 -0.05 -0.04 0.95 0.77 2d9zA16 TYR 86 H -0.27 0.59 0.24 -0.55 8.29 8.30 2d9zA16 TYR 86 HA 0.07 0.23 0.92 -0.75 4.56 5.02 2d9zA16 TYR 86 HB2 0.06 -0.03 0.09 -0.04 3.06 3.13 2d9zA16 TYR 86 HB3 0.26 -0.02 -0.07 -0.04 2.98 3.11 2d9zA16 TYR 86 HD2 0.12 0.01 -0.10 -0.04 7.15 7.15 2d9zA16 TYR 86 HE2 0.06 -0.04 -0.12 -0.04 6.85 6.71 2d9zA16 PHE 87 H 0.02 0.53 0.23 -0.55 8.34 8.56 2d9zA16 PHE 87 HA -0.35 0.16 1.13 -0.75 4.62 4.81 2d9zA16 PHE 87 HB2 -2.65 0.02 0.20 -0.04 3.15 0.67 2d9zA16 PHE 87 HB3 -0.91 0.04 0.02 -0.04 3.06 2.17 2d9zA16 PHE 87 HD2 -0.81 0.14 -0.07 -0.04 7.28 6.50 2d9zA16 PHE 87 HE2 -0.07 -0.02 -0.14 -0.04 7.38 7.11 2d9zA16 PHE 87 HZ -0.02 -0.02 -0.09 -0.04 7.32 7.15 2d9zA16 VAL 88 H -0.39 0.31 0.24 -0.55 8.24 7.85 2d9zA16 VAL 88 HA -0.22 0.32 1.11 -0.75 4.13 4.58 2d9zA16 VAL 88 HB -0.79 -0.05 0.02 -0.04 2.12 1.25 2d9zA16 VAL 88 HG13 -0.67 0.01 0.02 -0.04 0.97 0.29 2d9zA16 VAL 88 HG23 -0.11 -0.02 -0.26 -0.04 0.95 0.52 2d9zA16 GLY 89 H -0.22 0.31 0.16 -0.55 8.43 8.14 2d9zA16 GLY 89 HA2 -0.09 -0.01 0.44 -0.51 4.01 3.84 2d9zA16 GLY 89 HA3 -0.05 -0.12 1.06 -0.51 4.01 4.38 2d9zA16 GLU 90 H -0.05 0.13 0.16 -0.55 8.60 8.29 2d9zA16 GLU 90 HA 0.02 0.29 0.79 -0.75 4.29 4.64 2d9zA16 GLU 90 HB2 -0.03 0.05 0.01 -0.04 2.09 2.08 2d9zA16 GLU 90 HB3 -0.04 -0.05 0.21 -0.04 1.99 2.06 2d9zA16 GLU 90 HG2 -0.01 0.08 -0.36 -0.04 2.34 2.01 2d9zA16 GLU 90 HG3 -0.02 0.03 -0.08 -0.04 2.34 2.23 2d9zA16 ASN 91 H 0.02 0.40 -0.00 -0.55 8.53 8.40 2d9zA16 ASN 91 HA 0.00 -0.04 0.80 -0.75 4.76 4.77 2d9zA16 ASN 91 HB2 -0.00 0.23 0.09 -0.04 2.88 3.16 2d9zA16 ASN 91 HB3 -0.02 -0.04 -0.03 -0.04 2.79 2.67 2d9zA16 ASN 91 HD21 0.03 0.21 -0.52 -0.04 7.03 6.71 2d9zA16 ASN 91 HD22 0.04 -0.10 -0.29 -0.04 7.74 7.35 2d9zA16 ASN 92 H -0.00 0.15 0.03 -0.55 8.53 8.15 2d9zA16 ASN 92 HA -0.01 0.26 0.83 -0.75 4.76 5.08 2d9zA16 ASN 92 HB2 -0.01 0.01 -0.16 -0.04 2.88 2.68 2d9zA16 ASN 92 HB3 -0.01 0.00 0.04 -0.04 2.79 2.78 2d9zA16 ASN 92 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.98 2d9zA16 ASN 92 HD22 -0.02 0.04 0.02 -0.04 7.74 7.75 2d9zA16 GLY 93 H -0.01 0.09 -0.24 -0.55 8.43 7.72 2d9zA16 GLY 93 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 2d9zA16 GLY 93 HA3 -0.00 0.18 0.69 -0.51 4.01 4.37 2d9zA16 ASP 94 H -0.01 0.11 0.10 -0.55 8.40 8.06 2d9zA16 ASP 94 HA -0.01 0.03 0.39 -0.75 4.63 4.28 2d9zA16 ASP 94 HB2 -0.01 -0.07 0.19 -0.04 2.71 2.77 2d9zA16 ASP 94 HB3 -0.02 0.02 0.14 -0.04 2.70 2.80 2d9zA16 SER 95 H -0.01 0.07 0.15 -0.55 8.46 8.12 2d9zA16 SER 95 HA -0.02 -0.03 0.40 -0.75 4.49 4.09 2d9zA16 SER 95 HB2 -0.02 -0.01 0.17 -0.04 3.95 4.05 2d9zA16 SER 95 HB3 -0.02 0.02 0.06 -0.04 3.93 3.94 2d9zA16 SER 96 H -0.04 0.18 0.27 -0.55 8.46 8.31 2d9zA16 SER 96 HA 0.01 0.12 0.55 -0.75 4.49 4.42 2d9zA16 SER 96 HB2 0.06 -0.07 0.09 -0.04 3.95 3.99 2d9zA16 SER 96 HB3 0.02 0.26 -0.17 -0.04 3.93 4.00 2d9zA16 HIS 97 H 0.23 0.22 0.10 -0.55 8.41 8.41 2d9zA16 HIS 97 HA 0.01 0.14 0.58 -0.75 4.63 4.60 2d9zA16 HIS 97 HB2 0.00 0.02 0.19 -0.04 3.26 3.44 2d9zA16 HIS 97 HB3 0.00 0.03 0.22 -0.04 3.20 3.42 2d9zA16 HIS 97 HD2 0.00 -0.01 0.06 -0.04 6.97 6.98 2d9zA16 HIS 97 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 2d9zA16 ASN 98 H 0.03 0.38 -0.85 -0.55 8.53 7.54 2d9zA16 ASN 98 HA 0.04 0.26 0.96 -0.75 4.76 5.27 2d9zA16 ASN 98 HB2 0.03 0.05 0.07 -0.04 2.88 2.98 2d9zA16 ASN 98 HB3 0.02 -0.13 0.19 -0.04 2.79 2.83 2d9zA16 ASN 98 HD21 0.02 -0.08 0.04 -0.04 7.03 6.97 2d9zA16 ASN 98 HD22 0.02 0.06 0.01 -0.04 7.74 7.78 2d9zA16 PRO 99 HA 0.02 0.07 0.41 -0.51 4.44 4.43 2d9zA16 PRO 99 HB2 0.02 0.06 0.03 -0.04 2.28 2.35 2d9zA16 PRO 99 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 2d9zA16 PRO 99 HG2 0.03 0.04 -0.01 -0.04 2.03 2.05 2d9zA16 PRO 99 HG3 0.03 0.09 0.02 -0.04 2.03 2.12 2d9zA16 PRO 99 HD2 0.04 0.20 0.17 -0.04 3.68 4.05 2d9zA16 PRO 99 HD3 0.05 0.11 -0.40 -0.04 3.65 3.36 2d9zA16 VAL 100 H 0.02 0.08 -0.53 -0.55 8.24 7.26 2d9zA16 VAL 100 HA 0.02 0.15 0.51 -0.75 4.13 4.06 2d9zA16 VAL 100 HB 0.02 0.04 0.05 -0.04 2.12 2.19 2d9zA16 VAL 100 HG13 0.02 0.01 -0.03 -0.04 0.97 0.92 2d9zA16 VAL 100 HG23 0.02 0.02 -0.08 -0.04 0.95 0.87 2d9zA16 LEU 101 H 0.02 0.20 -0.12 -0.55 8.37 7.92 2d9zA16 LEU 101 HA 0.02 0.07 0.38 -0.75 4.35 4.07 2d9zA16 LEU 101 HB2 0.02 -0.02 0.17 -0.04 1.64 1.77 2d9zA16 LEU 101 HB3 0.02 0.30 0.17 -0.04 1.64 2.08 2d9zA16 LEU 101 HG 0.02 -0.12 0.13 -0.04 1.64 1.63 2d9zA16 LEU 101 HD13 0.01 0.00 0.08 -0.04 0.93 0.99 2d9zA16 LEU 101 HD23 0.01 0.01 0.07 -0.04 0.89 0.94 2d9zA16 ALA 102 H 0.03 0.16 -0.36 -0.55 8.40 7.68 2d9zA16 ALA 102 HA 0.05 -0.08 0.35 -0.75 4.34 3.91 2d9zA16 ALA 102 HB3 0.04 0.02 -0.08 -0.04 1.41 1.35 2d9zA16 ALA 103 H 0.03 0.24 -0.19 -0.55 8.40 7.94 2d9zA16 ALA 103 HA 0.04 0.00 0.30 -0.75 4.34 3.93 2d9zA16 ALA 103 HB3 0.03 -0.00 0.12 -0.04 1.41 1.51 2d9zA16 THR 104 H 0.04 0.16 -0.73 -0.55 8.28 7.21 2d9zA16 THR 104 HA 0.07 0.10 0.72 -0.75 4.39 4.52 2d9zA16 THR 104 HB 0.04 -0.02 -0.02 -0.04 4.32 4.28 2d9zA16 THR 104 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.13 2d9zA16 GLY 105 H 0.05 0.18 0.21 -0.55 8.43 8.32 2d9zA16 GLY 105 HA2 0.10 -0.04 0.30 -0.51 4.01 3.86 2d9zA16 GLY 105 HA3 0.10 0.22 0.87 -0.51 4.01 4.69 2d9zA16 VAL 106 H 0.04 0.38 0.19 -0.55 8.24 8.30 2d9zA16 VAL 106 HA -0.00 0.17 0.98 -0.75 4.13 4.52 2d9zA16 VAL 106 HB 0.01 0.01 0.22 -0.04 2.12 2.31 2d9zA16 VAL 106 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.85 2d9zA16 VAL 106 HG23 -0.00 0.06 -0.14 -0.04 0.95 0.82 2d9zA16 GLY 107 H 0.00 0.28 0.17 -0.55 8.43 8.34 2d9zA16 GLY 107 HA2 0.01 0.10 0.44 -0.51 4.01 4.06 2d9zA16 GLY 107 HA3 0.02 0.06 0.75 -0.51 4.01 4.34 2d9zA16 LEU 108 H 0.02 0.20 0.17 -0.55 8.37 8.22 2d9zA16 LEU 108 HA 0.06 0.17 0.67 -0.75 4.35 4.49 2d9zA16 LEU 108 HB2 0.03 0.08 -0.02 -0.04 1.64 1.69 2d9zA16 LEU 108 HB3 0.03 0.01 0.09 -0.04 1.64 1.73 2d9zA16 LEU 108 HG 0.06 -0.03 -0.20 -0.04 1.64 1.43 2d9zA16 LEU 108 HD13 0.09 0.02 -0.03 -0.04 0.93 0.97 2d9zA16 LEU 108 HD23 0.03 0.03 -0.05 -0.04 0.89 0.85 2d9zA16 ASP 109 H 0.04 0.11 0.05 -0.55 8.40 8.05 2d9zA16 ASP 109 HA 0.05 0.12 0.35 -0.75 4.63 4.39 2d9zA16 ASP 109 HB2 0.04 -0.06 0.04 -0.04 2.71 2.69 2d9zA16 ASP 109 HB3 0.03 0.10 -0.01 -0.04 2.70 2.78 2d9zA16 VAL 110 H 0.07 0.03 -0.49 -0.55 8.24 7.31 2d9zA16 VAL 110 HA 0.12 0.16 0.38 -0.75 4.13 4.04 2d9zA16 VAL 110 HB 0.10 -0.03 -0.02 -0.04 2.12 2.13 2d9zA16 VAL 110 HG13 0.07 -0.02 -0.29 -0.04 0.97 0.69 2d9zA16 VAL 110 HG23 0.24 0.07 -0.05 -0.04 0.95 1.17 2d9zA16 ALA 111 H 0.12 0.06 -0.51 -0.55 8.40 7.53 2d9zA16 ALA 111 HA 0.24 0.08 0.43 -0.75 4.34 4.34 2d9zA16 ALA 111 HB3 0.12 0.05 0.15 -0.04 1.41 1.69 2d9zA16 GLN 112 H 0.14 0.69 -0.06 -0.55 8.47 8.69 2d9zA16 GLN 112 HA 0.13 0.01 0.31 -0.75 4.36 4.05 2d9zA16 GLN 112 HB2 0.07 0.12 0.09 -0.04 2.15 2.39 2d9zA16 GLN 112 HB3 0.06 0.01 -0.03 -0.04 2.02 2.01 2d9zA16 GLN 112 HG2 0.09 -0.01 0.00 -0.04 2.40 2.44 2d9zA16 GLN 112 HG3 0.09 0.16 -0.02 -0.04 2.39 2.58 2d9zA16 GLN 112 HE21 0.05 -0.03 -0.09 -0.04 6.97 6.85 2d9zA16 GLN 112 HE22 0.03 -0.00 -0.05 -0.04 7.69 7.63 2d9zA16 SER 113 H 0.11 0.29 -0.39 -0.55 8.46 7.92 2d9zA16 SER 113 HA 0.01 0.03 0.32 -0.75 4.49 4.09 2d9zA16 SER 113 HB2 0.06 0.17 0.06 -0.04 3.95 4.19 2d9zA16 SER 113 HB3 -0.07 0.01 -0.02 -0.04 3.93 3.81 2d9zA16 TRP 114 H 0.34 0.33 -0.29 -0.55 7.97 7.81 2d9zA16 TRP 114 HA 0.03 0.04 0.35 -0.75 4.62 4.29 2d9zA16 TRP 114 HB2 0.13 0.15 0.20 -0.04 3.23 3.67 2d9zA16 TRP 114 HB3 0.16 -0.06 -0.06 -0.04 3.23 3.22 2d9zA16 TRP 114 HD1 0.03 0.30 0.01 -0.04 7.22 7.52 2d9zA16 TRP 114 HE1 0.00 0.08 -0.11 -0.04 10.20 10.13 2d9zA16 TRP 114 HE3 0.20 -0.06 -0.11 -0.04 7.59 7.57 2d9zA16 TRP 114 HZ2 -0.01 0.07 -0.53 -0.04 7.44 6.93 2d9zA16 TRP 114 HZ3 0.22 -0.04 -0.22 -0.04 7.13 7.05 2d9zA16 TRP 114 HH2 0.09 0.07 -0.44 -0.04 7.19 6.87 2d9zA16 GLU 115 H 0.19 0.57 -0.05 -0.55 8.60 8.76 2d9zA16 GLU 115 HA -0.51 -0.03 0.31 -0.75 4.29 3.31 2d9zA16 GLU 115 HB2 -0.82 -0.04 0.02 -0.04 2.09 1.22 2d9zA16 GLU 115 HB3 -0.14 0.11 0.04 -0.04 1.99 1.96 2d9zA16 GLU 115 HG2 -0.37 -0.00 -0.09 -0.04 2.34 1.84 2d9zA16 GLU 115 HG3 -0.25 0.04 -0.19 -0.04 2.34 1.90 2d9zA16 LYS 116 H -0.02 0.62 -0.32 -0.55 8.42 8.15 2d9zA16 LYS 116 HA -0.05 -0.02 0.35 -0.75 4.32 3.86 2d9zA16 LYS 116 HB2 -0.02 0.18 0.15 -0.04 1.87 2.14 2d9zA16 LYS 116 HB3 -0.03 -0.04 -0.03 -0.04 1.79 1.65 2d9zA16 LYS 116 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.36 2d9zA16 LYS 116 HG3 0.00 0.12 -0.06 -0.04 1.46 1.48 2d9zA16 LYS 116 HD2 0.00 -0.06 -0.07 -0.04 1.69 1.53 2d9zA16 LYS 116 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 2d9zA16 LYS 116 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2d9zA16 LYS 116 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 2d9zA16 ALA 117 H -0.04 0.48 -0.25 -0.55 8.40 8.04 2d9zA16 ALA 117 HA -0.05 0.05 0.53 -0.75 4.34 4.12 2d9zA16 ALA 117 HB3 -0.12 0.03 0.05 -0.04 1.41 1.33 2d9zA16 ILE 118 H 0.03 0.74 0.10 -0.55 8.25 8.58 2d9zA16 ILE 118 HA 0.06 -0.00 0.30 -0.75 4.18 3.78 2d9zA16 ILE 118 HB -0.01 -0.00 0.04 -0.04 1.89 1.87 2d9zA16 ILE 118 HG12 0.32 -0.04 -0.04 -0.04 1.49 1.68 2d9zA16 ILE 118 HG13 0.32 0.17 0.00 -0.04 1.21 1.66 2d9zA16 ILE 118 HG23 0.10 -0.01 -0.16 -0.04 0.93 0.82 2d9zA16 ILE 118 HD13 0.54 -0.04 -0.16 -0.04 0.88 1.18 2d9zA16 ARG 119 H -0.07 0.62 -0.24 -0.55 8.46 8.22 2d9zA16 ARG 119 HA -0.03 0.03 0.39 -0.75 4.34 3.98 2d9zA16 ARG 119 HB2 -0.10 -0.06 0.07 -0.04 1.90 1.78 2d9zA16 ARG 119 HB3 -0.06 0.08 0.10 -0.04 1.80 1.87 2d9zA16 ARG 119 HG2 -0.03 0.01 -0.24 -0.04 1.67 1.38 2d9zA16 ARG 119 HG3 -0.03 -0.03 0.01 -0.04 1.67 1.58 2d9zA16 ARG 119 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.10 2d9zA16 ARG 119 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.05 2d9zA16 GLN 120 H -0.03 0.39 -0.19 -0.55 8.47 8.09 2d9zA16 GLN 120 HA -0.02 -0.04 0.40 -0.75 4.36 3.94 2d9zA16 GLN 120 HB2 -0.03 0.32 0.29 -0.04 2.15 2.69 2d9zA16 GLN 120 HB3 -0.03 0.03 0.13 -0.04 2.02 2.11 2d9zA16 GLN 120 HG2 -0.02 -0.03 0.03 -0.04 2.40 2.34 2d9zA16 GLN 120 HG3 -0.02 -0.07 0.01 -0.04 2.39 2.27 2d9zA16 GLN 120 HE21 -0.02 0.04 0.04 -0.04 6.97 6.99 2d9zA16 GLN 120 HE22 -0.02 -0.05 0.02 -0.04 7.69 7.61 2d9zA16 ALA 121 H -0.01 0.67 -0.25 -0.55 8.40 8.25 2d9zA16 ALA 121 HA -0.01 -0.06 0.26 -0.75 4.34 3.78 2d9zA16 ALA 121 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 2d9zA16 LEU 122 H -0.00 0.33 -0.34 -0.55 8.37 7.81 2d9zA16 LEU 122 HA -0.00 -0.04 0.32 -0.75 4.35 3.88 2d9zA16 LEU 122 HB2 -0.01 0.07 0.17 -0.04 1.64 1.83 2d9zA16 LEU 122 HB3 -0.00 -0.03 0.06 -0.04 1.64 1.62 2d9zA16 LEU 122 HG -0.00 0.15 0.25 -0.04 1.64 2.00 2d9zA16 LEU 122 HD13 -0.00 -0.06 0.03 -0.04 0.93 0.86 2d9zA16 LEU 122 HD23 0.01 -0.04 0.06 -0.04 0.89 0.89 2d9zA16 MET 123 H -0.01 0.22 -0.24 -0.55 8.47 7.89 2d9zA16 MET 123 HA -0.01 0.08 0.79 -0.75 4.52 4.63 2d9zA16 MET 123 HB2 -0.01 -0.08 0.03 -0.04 2.15 2.05 2d9zA16 MET 123 HB3 -0.01 -0.06 0.06 -0.04 2.03 1.98 2d9zA16 MET 123 HG2 -0.01 0.20 0.23 -0.04 2.63 3.02 2d9zA16 MET 123 HG3 -0.01 -0.03 0.10 -0.04 2.56 2.58 2d9zA16 MET 123 HE3 -0.01 -0.02 0.01 -0.04 2.10 2.04 2d9zA16 SER 124 H -0.01 0.51 0.19 -0.55 8.46 8.61 2d9zA16 SER 124 HA -0.01 -0.09 0.32 -0.75 4.49 3.96 2d9zA16 SER 124 HB2 -0.01 0.03 -0.01 -0.04 3.95 3.91 2d9zA16 SER 124 HB3 -0.01 0.00 -0.10 -0.04 3.93 3.78 2d9zA16 GLY 125 H -0.01 -0.02 0.07 -0.55 8.43 7.93 2d9zA16 GLY 125 HA2 -0.01 0.03 0.38 -0.51 4.01 3.91 2d9zA16 GLY 125 HA3 -0.01 0.21 0.57 -0.51 4.01 4.28 2d9zA16 PRO 126 HA -0.01 0.03 0.48 -0.51 4.44 4.43 2d9zA16 PRO 126 HB2 -0.01 0.00 0.03 -0.04 2.28 2.26 2d9zA16 PRO 126 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2d9zA16 PRO 126 HG2 -0.01 0.03 0.17 -0.04 2.03 2.18 2d9zA16 PRO 126 HG3 -0.01 0.01 0.11 -0.04 2.03 2.10 2d9zA16 PRO 126 HD2 -0.01 0.20 0.22 -0.04 3.68 4.06 2d9zA16 PRO 126 HD3 -0.01 0.09 0.18 -0.04 3.65 3.86 2d9zA16 SER 127 H -0.01 0.18 0.26 -0.55 8.46 8.34 2d9zA16 SER 127 HA -0.01 0.11 0.64 -0.75 4.49 4.48 2d9zA16 SER 127 HB2 -0.01 0.00 -0.01 -0.04 3.95 3.90 2d9zA16 SER 127 HB3 -0.01 0.13 0.10 -0.04 3.93 4.11 2d9zA16 SER 128 H -0.01 0.23 0.13 -0.55 8.46 8.26 2d9zA16 SER 128 HA -0.00 0.09 0.55 -0.75 4.49 4.37 2d9zA16 SER 128 HB2 -0.01 0.05 0.09 -0.04 3.95 4.04 2d9zA16 SER 128 HB3 -0.00 0.01 0.23 -0.04 3.93 4.12 2d9zA16 GLY 129 H -0.00 0.37 0.11 -0.55 8.43 8.36 2d9zA16 GLY 129 HA2 -0.00 0.10 0.19 -0.51 4.01 3.79 2d9zA16 GLY 129 HA3 -0.00 0.05 0.18 -0.51 4.01 3.72