============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 7 1.000 12.941 -3.034 3.828 -99.200 -91.000 PHE 10 1.000 4.753 2.581 -2.331 -99.200 -91.000 HIS 11 0.900 4.645 -0.914 -5.096 -99.200 -91.000 PHE 13 1.000 8.848 -0.126 5.475 -99.200 -91.000 TYR 17 0.840 5.268 -3.596 9.745 -99.200 -91.000 TYR 21 0.840 1.140 -8.413 8.980 -99.200 -91.000 PHE 30 1.000 2.532 -12.678 2.656 -99.200 -91.000 HIS 32 0.900 -8.457 -12.450 0.513 -99.200 -91.000 HIS 33 0.900 -3.255 -8.774 1.909 -99.200 -91.000 PHE 40 1.000 0.748 0.251 -10.422 -99.200 -91.000 TYR 43 0.840 11.060 -1.892 -13.126 -99.200 -91.000 PHE 49 1.000 7.612 16.665 2.732 -99.200 -91.000 HIS 50 0.900 4.239 18.502 -2.262 -99.200 -91.000 PHE 56 1.000 1.707 7.892 -5.115 -99.200 -91.000 TYR 60 0.840 0.106 3.463 -7.365 -99.200 -91.000 TYR 63 0.840 -0.960 4.682 -14.548 -99.200 -91.000 TYR 85 0.840 6.462 3.986 2.960 -99.200 -91.000 TYR 94 0.840 10.311 13.272 6.349 -99.200 -91.000 PHE 100 1.000 -5.968 6.777 6.474 -99.200 -91.000 PHE 103 1.000 -9.071 9.257 -1.815 -99.200 -91.000 HIS 107 0.900 -14.652 21.480 3.374 -99.200 -91.000 HIS 108 0.900 -11.376 21.727 -3.958 -99.200 -91.000 HIS 109 0.900 -2.529 23.331 1.007 -99.200 -91.000 HIS 110 0.900 -3.042 28.243 -0.181 -99.200 -91.000 HIS 111 0.900 -1.160 24.996 -6.739 -99.200 -91.000 HIS 112 0.900 4.222 24.994 -0.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2keyA9 MET 1 HA 0.00 -0.01 0.19 -0.75 4.52 3.94 2keyA9 MET 1 HB2 0.00 -0.08 0.03 -0.04 2.15 2.06 2keyA9 MET 1 HB3 0.00 0.02 -0.06 -0.04 2.03 1.95 2keyA9 MET 1 HG2 -0.00 0.01 0.01 -0.04 2.63 2.61 2keyA9 MET 1 HG3 -0.00 -0.01 0.01 -0.04 2.56 2.51 2keyA9 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 2keyA9 ASN 2 H 0.01 0.17 -0.11 -0.55 8.53 8.05 2keyA9 ASN 2 HA 0.02 0.17 0.86 -0.75 4.76 5.05 2keyA9 ASN 2 HB2 0.02 -0.02 0.12 -0.04 2.88 2.96 2keyA9 ASN 2 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 2keyA9 ASN 2 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 2keyA9 ASN 2 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.63 2keyA9 ASN 3 H 0.03 0.17 -0.11 -0.55 8.53 8.08 2keyA9 ASN 3 HA 0.11 0.03 0.32 -0.75 4.76 4.46 2keyA9 ASN 3 HB2 0.08 -0.01 -0.05 -0.04 2.88 2.85 2keyA9 ASN 3 HB3 0.10 0.12 0.08 -0.04 2.79 3.05 2keyA9 ASN 3 HD21 0.23 0.02 -0.01 -0.04 7.03 7.24 2keyA9 ASN 3 HD22 0.36 -0.06 -0.10 -0.04 7.74 7.89 2keyA9 PRO 4 HA -0.02 0.11 0.41 -0.51 4.44 4.43 2keyA9 PRO 4 HB2 -0.13 0.01 -0.15 -0.04 2.28 1.97 2keyA9 PRO 4 HB3 -0.05 0.09 -0.02 -0.04 2.02 2.00 2keyA9 PRO 4 HG2 -0.20 -0.05 0.02 -0.04 2.03 1.75 2keyA9 PRO 4 HG3 -0.06 0.11 -0.01 -0.04 2.03 2.03 2keyA9 PRO 4 HD2 -0.01 0.05 0.13 -0.04 3.68 3.81 2keyA9 PRO 4 HD3 -0.00 0.14 -0.00 -0.04 3.65 3.75 2keyA9 SER 5 H -0.03 0.19 0.10 -0.55 8.46 8.17 2keyA9 SER 5 HA -0.04 0.06 0.63 -0.75 4.49 4.39 2keyA9 SER 5 HB2 0.12 0.07 0.14 -0.04 3.95 4.23 2keyA9 SER 5 HB3 0.03 0.00 0.24 -0.04 3.93 4.16 2keyA9 ASP 6 H -0.84 0.45 0.09 -0.55 8.40 7.56 2keyA9 ASP 6 HA -0.10 0.21 0.71 -0.75 4.63 4.70 2keyA9 ASP 6 HB2 -0.18 -0.03 -0.34 -0.04 2.71 2.12 2keyA9 ASP 6 HB3 -0.23 0.01 -0.07 -0.04 2.70 2.36 2keyA9 PHE 7 H -0.33 0.07 0.05 -0.55 8.34 7.58 2keyA9 PHE 7 HA 0.08 0.05 0.54 -0.75 4.62 4.52 2keyA9 PHE 7 HB2 0.21 0.03 0.09 -0.04 3.15 3.44 2keyA9 PHE 7 HB3 0.17 -0.04 0.07 -0.04 3.06 3.22 2keyA9 PHE 7 HD2 0.25 -0.02 -0.05 -0.04 7.28 7.42 2keyA9 PHE 7 HE2 0.11 0.03 -0.06 -0.04 7.38 7.42 2keyA9 PHE 7 HZ 0.01 -0.00 -0.09 -0.04 7.32 7.20 2keyA9 LYS 8 H 0.14 0.18 0.24 -0.55 8.42 8.42 2keyA9 LYS 8 HA 0.06 0.21 0.61 -0.75 4.32 4.44 2keyA9 LYS 8 HB2 0.05 -0.01 0.07 -0.04 1.87 1.94 2keyA9 LYS 8 HB3 0.03 -0.01 0.08 -0.04 1.79 1.85 2keyA9 LYS 8 HG2 0.02 0.02 -0.06 -0.04 1.46 1.40 2keyA9 LYS 8 HG3 0.03 0.16 -0.01 -0.04 1.46 1.61 2keyA9 LYS 8 HD2 0.03 -0.01 0.01 -0.04 1.69 1.67 2keyA9 LYS 8 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 2keyA9 LYS 8 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 2keyA9 LYS 8 HE3 0.01 0.06 0.01 -0.04 2.99 3.02 2keyA9 SER 9 H 0.12 0.08 -0.10 -0.55 8.46 8.01 2keyA9 SER 9 HA -0.14 0.53 0.69 -0.75 4.49 4.82 2keyA9 SER 9 HB2 -0.18 -0.14 0.08 -0.04 3.95 3.66 2keyA9 SER 9 HB3 -0.05 -0.09 0.01 -0.04 3.93 3.75 2keyA9 PHE 10 H -0.53 0.38 0.22 -0.55 8.34 7.86 2keyA9 PHE 10 HA -0.39 0.13 0.59 -0.75 4.62 4.20 2keyA9 PHE 10 HB2 -0.95 0.01 0.10 -0.04 3.15 2.27 2keyA9 PHE 10 HB3 -1.35 0.11 0.12 -0.04 3.06 1.89 2keyA9 PHE 10 HD2 -0.45 0.04 -0.23 -0.04 7.28 6.60 2keyA9 PHE 10 HE2 -0.61 0.04 -0.04 -0.04 7.38 6.73 2keyA9 PHE 10 HZ -0.44 0.04 -0.02 -0.04 7.32 6.86 2keyA9 HIS 11 H -0.63 0.08 -0.12 -0.55 8.41 7.19 2keyA9 HIS 11 HA 0.11 0.11 0.41 -0.75 4.63 4.50 2keyA9 HIS 11 HB2 -0.20 -0.04 0.01 -0.04 3.26 2.99 2keyA9 HIS 11 HB3 -0.03 0.13 -0.07 -0.04 3.20 3.19 2keyA9 HIS 11 HD2 0.10 -0.01 -0.02 -0.04 6.97 7.00 2keyA9 HIS 11 HE1 -0.15 -0.00 -0.01 -0.04 7.75 7.54 2keyA9 ASP 12 H 0.07 0.05 -0.40 -0.55 8.40 7.57 2keyA9 ASP 12 HA 0.12 0.17 0.57 -0.75 4.63 4.74 2keyA9 ASP 12 HB2 0.13 0.04 0.10 -0.04 2.71 2.94 2keyA9 ASP 12 HB3 0.25 -0.03 0.11 -0.04 2.70 2.99 2keyA9 PHE 13 H 0.11 0.41 -0.04 -0.55 8.34 8.27 2keyA9 PHE 13 HA -1.19 0.07 0.42 -0.75 4.62 3.16 2keyA9 PHE 13 HB2 -0.20 0.05 0.11 -0.04 3.15 3.07 2keyA9 PHE 13 HB3 -0.17 -0.04 0.24 -0.04 3.06 3.06 2keyA9 PHE 13 HD2 -0.11 -0.02 -0.07 -0.04 7.28 7.03 2keyA9 PHE 13 HE2 0.02 0.03 -0.05 -0.04 7.38 7.34 2keyA9 PHE 13 HZ -0.03 0.06 -0.04 -0.04 7.32 7.27 2keyA9 VAL 14 H 0.17 0.77 -0.06 -0.55 8.24 8.58 2keyA9 VAL 14 HA 0.10 0.02 0.37 -0.75 4.13 3.86 2keyA9 VAL 14 HB 0.16 0.06 0.07 -0.04 2.12 2.37 2keyA9 VAL 14 HG13 0.15 -0.03 -0.06 -0.04 0.97 0.99 2keyA9 VAL 14 HG23 0.21 0.01 -0.02 -0.04 0.95 1.12 2keyA9 ALA 15 H 0.08 0.30 -0.39 -0.55 8.40 7.84 2keyA9 ALA 15 HA 0.13 0.03 0.37 -0.75 4.34 4.11 2keyA9 ALA 15 HB3 0.10 0.06 0.13 -0.04 1.41 1.66 2keyA9 SER 16 H -0.08 0.47 -0.28 -0.55 8.46 8.03 2keyA9 SER 16 HA 0.02 0.06 0.50 -0.75 4.49 4.32 2keyA9 SER 16 HB2 0.13 0.04 0.11 -0.04 3.95 4.20 2keyA9 SER 16 HB3 -0.35 0.08 0.14 -0.04 3.93 3.76 2keyA9 TYR 17 H -0.18 0.60 -0.00 -0.55 8.29 8.16 2keyA9 TYR 17 HA -0.13 0.07 0.49 -0.75 4.56 4.24 2keyA9 TYR 17 HB2 -0.58 0.04 0.09 -0.04 3.06 2.57 2keyA9 TYR 17 HB3 -0.14 0.02 0.11 -0.04 2.98 2.94 2keyA9 TYR 17 HD2 0.03 0.02 -0.10 -0.04 7.15 7.06 2keyA9 TYR 17 HE2 0.05 0.01 -0.02 -0.04 6.85 6.84 2keyA9 MET 18 H 0.11 0.76 -0.09 -0.55 8.47 8.71 2keyA9 MET 18 HA -0.25 0.02 0.50 -0.75 4.52 4.03 2keyA9 MET 18 HB2 0.22 0.03 0.10 -0.04 2.15 2.46 2keyA9 MET 18 HB3 0.21 0.08 0.09 -0.04 2.03 2.37 2keyA9 MET 18 HG2 0.35 -0.02 -0.10 -0.04 2.63 2.81 2keyA9 MET 18 HG3 0.11 -0.04 0.03 -0.04 2.56 2.62 2keyA9 MET 18 HE3 0.21 -0.01 -0.01 -0.04 2.10 2.25 2keyA9 LYS 19 H -0.03 0.39 -0.37 -0.55 8.42 7.86 2keyA9 LYS 19 HA -0.40 -0.01 0.48 -0.75 4.32 3.63 2keyA9 LYS 19 HB2 -0.02 0.11 0.19 -0.04 1.87 2.11 2keyA9 LYS 19 HB3 -0.06 0.19 0.22 -0.04 1.79 2.10 2keyA9 LYS 19 HG2 -0.14 -0.01 -0.10 -0.04 1.46 1.17 2keyA9 LYS 19 HG3 -0.18 -0.05 0.04 -0.04 1.46 1.23 2keyA9 LYS 19 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 2keyA9 LYS 19 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.64 2keyA9 LYS 19 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.87 2keyA9 LYS 19 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.87 2keyA9 THR 20 H -0.18 0.28 -0.49 -0.55 8.28 7.34 2keyA9 THR 20 HA -0.12 0.03 0.39 -0.75 4.39 3.94 2keyA9 THR 20 HB -0.36 0.26 0.25 -0.04 4.32 4.43 2keyA9 THR 20 HG23 -0.13 -0.02 -0.05 -0.04 1.22 0.97 2keyA9 TYR 21 H -0.23 0.40 -0.09 -0.55 8.29 7.82 2keyA9 TYR 21 HA -0.10 0.14 0.72 -0.75 4.56 4.56 2keyA9 TYR 21 HB2 -0.05 -0.04 0.13 -0.04 3.06 3.06 2keyA9 TYR 21 HB3 -0.15 0.01 0.07 -0.04 2.98 2.87 2keyA9 TYR 21 HD2 -0.12 0.03 -0.04 -0.04 7.15 6.98 2keyA9 TYR 21 HE2 0.15 -0.05 -0.07 -0.04 6.85 6.84 2keyA9 SER 22 H -0.41 0.24 -0.69 -0.55 8.46 7.05 2keyA9 SER 22 HA -0.25 -0.03 0.49 -0.75 4.49 3.94 2keyA9 SER 22 HB2 -0.71 0.11 0.11 -0.04 3.95 3.43 2keyA9 SER 22 HB3 -0.49 0.24 0.16 -0.04 3.93 3.80 2keyA9 ARG 23 H -0.13 0.26 -0.63 -0.55 8.46 7.41 2keyA9 ARG 23 HA -0.10 0.05 0.41 -0.75 4.34 3.94 2keyA9 ARG 23 HB2 -0.05 0.01 0.05 -0.04 1.90 1.87 2keyA9 ARG 23 HB3 -0.05 -0.06 0.07 -0.04 1.80 1.72 2keyA9 ARG 23 HG2 -0.08 -0.07 0.06 -0.04 1.67 1.53 2keyA9 ARG 23 HG3 -0.10 0.29 0.16 -0.04 1.67 1.98 2keyA9 ARG 23 HD2 -0.04 -0.02 0.08 -0.04 3.22 3.20 2keyA9 ARG 23 HD3 -0.04 -0.08 0.05 -0.04 3.22 3.10 2keyA9 ARG 24 H -0.02 0.30 -0.38 -0.55 8.46 7.80 2keyA9 ARG 24 HA -0.01 0.19 0.77 -0.75 4.34 4.54 2keyA9 ARG 24 HB2 0.01 -0.05 0.13 -0.04 1.90 1.95 2keyA9 ARG 24 HB3 0.00 -0.02 -0.05 -0.04 1.80 1.70 2keyA9 ARG 24 HG2 0.03 -0.05 0.02 -0.04 1.67 1.63 2keyA9 ARG 24 HG3 0.06 0.25 0.08 -0.04 1.67 2.02 2keyA9 ARG 24 HD2 0.06 0.02 -0.55 -0.04 3.22 2.70 2keyA9 ARG 24 HD3 0.03 -0.06 -0.04 -0.04 3.22 3.12 2keyA9 LEU 25 H -0.02 0.25 -0.26 -0.55 8.37 7.79 2keyA9 LEU 25 HA 0.03 0.15 0.97 -0.75 4.35 4.75 2keyA9 LEU 25 HB2 0.07 -0.05 0.10 -0.04 1.64 1.72 2keyA9 LEU 25 HB3 0.11 0.02 0.00 -0.04 1.64 1.73 2keyA9 LEU 25 HG -0.03 0.03 0.17 -0.04 1.64 1.77 2keyA9 LEU 25 HD13 -0.05 -0.02 -0.17 -0.04 0.93 0.64 2keyA9 LEU 25 HD23 0.16 -0.01 -0.11 -0.04 0.89 0.88 2keyA9 GLU 26 H 0.02 0.11 0.17 -0.55 8.60 8.35 2keyA9 GLU 26 HA -0.00 0.20 0.72 -0.75 4.29 4.45 2keyA9 GLU 26 HB2 0.01 0.10 0.17 -0.04 2.09 2.33 2keyA9 GLU 26 HB3 0.01 -0.14 0.06 -0.04 1.99 1.89 2keyA9 GLU 26 HG2 -0.00 0.11 0.11 -0.04 2.34 2.52 2keyA9 GLU 26 HG3 -0.00 0.07 0.06 -0.04 2.34 2.43 2keyA9 ILE 27 H 0.00 0.21 0.18 -0.55 8.25 8.10 2keyA9 ILE 27 HA 0.06 0.15 0.28 -0.75 4.18 3.91 2keyA9 ILE 27 HB 0.02 -0.01 0.10 -0.04 1.89 1.96 2keyA9 ILE 27 HG12 -0.01 -0.00 0.14 -0.04 1.49 1.57 2keyA9 ILE 27 HG13 -0.00 0.04 0.06 -0.04 1.21 1.26 2keyA9 ILE 27 HG23 0.09 0.01 -0.00 -0.04 0.93 0.98 2keyA9 ILE 27 HD13 -0.06 0.03 -0.00 -0.04 0.88 0.81 2keyA9 GLY 28 H 0.01 0.06 -0.33 -0.55 8.43 7.63 2keyA9 GLY 28 HA2 -0.01 0.08 0.30 -0.51 4.01 3.88 2keyA9 GLY 28 HA3 -0.02 0.07 0.25 -0.51 4.01 3.80 2keyA9 THR 29 H 0.04 0.22 -0.22 -0.55 8.28 7.77 2keyA9 THR 29 HA 0.06 0.10 0.44 -0.75 4.39 4.24 2keyA9 THR 29 HB 0.07 -0.02 0.06 -0.04 4.32 4.39 2keyA9 THR 29 HG23 0.12 0.06 0.03 -0.04 1.22 1.39 2keyA9 PHE 30 H 0.15 0.24 -0.15 -0.55 8.34 8.02 2keyA9 PHE 30 HA -0.20 0.08 0.43 -0.75 4.62 4.17 2keyA9 PHE 30 HB2 -0.08 0.05 0.05 -0.04 3.15 3.13 2keyA9 PHE 30 HB3 -0.08 0.02 0.14 -0.04 3.06 3.10 2keyA9 PHE 30 HD2 -0.11 -0.00 -0.07 -0.04 7.28 7.06 2keyA9 PHE 30 HE2 -0.07 -0.02 -0.14 -0.04 7.38 7.10 2keyA9 PHE 30 HZ -0.04 0.03 -0.03 -0.04 7.32 7.24 2keyA9 ARG 31 H 0.07 0.85 -0.01 -0.55 8.46 8.82 2keyA9 ARG 31 HA -0.18 -0.03 0.33 -0.75 4.34 3.71 2keyA9 ARG 31 HB2 0.06 0.08 0.09 -0.04 1.90 2.09 2keyA9 ARG 31 HB3 0.01 0.06 0.00 -0.04 1.80 1.83 2keyA9 ARG 31 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.58 2keyA9 ARG 31 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 2keyA9 ARG 31 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.17 2keyA9 ARG 31 HD3 0.02 0.00 -0.06 -0.04 3.22 3.13 2keyA9 HIS 32 H -0.03 0.31 -0.58 -0.55 8.41 7.56 2keyA9 HIS 32 HA -0.04 -0.01 0.31 -0.75 4.63 4.13 2keyA9 HIS 32 HB2 -0.03 0.25 0.26 -0.04 3.26 3.70 2keyA9 HIS 32 HB3 -0.01 0.10 0.07 -0.04 3.20 3.31 2keyA9 HIS 32 HD2 0.01 -0.02 0.09 -0.04 6.97 7.01 2keyA9 HIS 32 HE1 0.04 -0.02 -0.01 -0.04 7.75 7.71 2keyA9 HIS 33 H -0.51 0.42 -0.44 -0.55 8.41 7.34 2keyA9 HIS 33 HA -0.08 0.10 0.82 -0.75 4.63 4.71 2keyA9 HIS 33 HB2 -0.05 -0.05 0.16 -0.04 3.26 3.28 2keyA9 HIS 33 HB3 -0.11 0.02 -0.07 -0.04 3.20 3.00 2keyA9 HIS 33 HD2 -0.08 -0.07 -0.12 -0.04 6.97 6.65 2keyA9 HIS 33 HE1 0.12 -0.06 -0.06 -0.04 7.75 7.72 2keyA9 LYS 34 H -0.22 0.49 -0.17 -0.55 8.42 7.97 2keyA9 LYS 34 HA -0.36 0.11 0.36 -0.75 4.32 3.67 2keyA9 LYS 34 HB2 -0.63 0.20 -0.07 -0.04 1.87 1.33 2keyA9 LYS 34 HB3 -0.20 0.02 0.17 -0.04 1.79 1.74 2keyA9 LYS 34 HG2 -0.44 -0.01 0.00 -0.04 1.46 0.98 2keyA9 LYS 34 HG3 -0.32 -0.02 -0.10 -0.04 1.46 0.98 2keyA9 LYS 34 HD2 -0.05 -0.01 -0.10 -0.04 1.69 1.49 2keyA9 LYS 34 HD3 -0.07 -0.02 -0.42 -0.04 1.68 1.12 2keyA9 LYS 34 HE2 0.07 0.00 -0.05 -0.04 2.99 2.97 2keyA9 LYS 34 HE3 0.12 0.00 -0.05 -0.04 2.99 3.02 2keyA9 SER 35 H -0.07 0.20 -0.02 -0.55 8.46 8.03 2keyA9 SER 35 HA -0.02 0.15 0.45 -0.75 4.49 4.32 2keyA9 SER 35 HB2 -0.01 0.03 0.03 -0.04 3.95 3.95 2keyA9 SER 35 HB3 -0.01 0.04 0.04 -0.04 3.93 3.95 2keyA9 CYS 36 H -0.00 0.08 -0.33 -0.55 8.50 7.70 2keyA9 CYS 36 HA 0.03 0.08 0.23 -0.75 4.58 4.16 2keyA9 CYS 36 HB2 0.02 0.03 0.06 -0.04 2.97 3.05 2keyA9 CYS 36 HB3 0.06 0.04 0.02 -0.04 2.97 3.04 2keyA9 MET 37 H 0.07 0.30 -0.15 -0.55 8.47 8.15 2keyA9 MET 37 HA 0.19 0.02 0.32 -0.75 4.52 4.29 2keyA9 MET 37 HB2 0.28 -0.05 0.10 -0.04 2.15 2.44 2keyA9 MET 37 HB3 0.14 0.06 0.17 -0.04 2.03 2.36 2keyA9 MET 37 HG2 0.11 0.06 0.06 -0.04 2.63 2.82 2keyA9 MET 37 HG3 0.07 -0.02 0.02 -0.04 2.56 2.60 2keyA9 MET 37 HE3 0.24 0.00 0.04 -0.04 2.10 2.35 2keyA9 ARG 38 H 0.04 0.21 -0.42 -0.55 8.46 7.74 2keyA9 ARG 38 HA -0.05 0.04 0.50 -0.75 4.34 4.09 2keyA9 ARG 38 HB2 0.01 0.11 0.12 -0.04 1.90 2.10 2keyA9 ARG 38 HB3 0.00 -0.01 0.04 -0.04 1.80 1.79 2keyA9 ARG 38 HG2 0.04 -0.01 0.02 -0.04 1.67 1.68 2keyA9 ARG 38 HG3 0.03 0.02 0.04 -0.04 1.67 1.72 2keyA9 ARG 38 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 2keyA9 ARG 38 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.10 2keyA9 LYS 39 H 0.03 0.45 -0.23 -0.55 8.42 8.12 2keyA9 LYS 39 HA -0.01 0.03 0.29 -0.75 4.32 3.87 2keyA9 LYS 39 HB2 -0.00 0.00 0.08 -0.04 1.87 1.91 2keyA9 LYS 39 HB3 0.02 0.15 0.13 -0.04 1.79 2.04 2keyA9 LYS 39 HG2 -0.04 -0.01 0.12 -0.04 1.46 1.49 2keyA9 LYS 39 HG3 -0.02 -0.05 0.00 -0.04 1.46 1.35 2keyA9 LYS 39 HD2 -0.05 0.04 -0.34 -0.04 1.69 1.30 2keyA9 LYS 39 HD3 -0.06 -0.01 -0.05 -0.04 1.68 1.52 2keyA9 LYS 39 HE2 0.01 0.05 -0.02 -0.04 2.99 2.99 2keyA9 LYS 39 HE3 -0.02 -0.04 -0.06 -0.04 2.99 2.82 2keyA9 PHE 40 H 0.12 0.21 -0.60 -0.55 8.34 7.51 2keyA9 PHE 40 HA -0.06 0.08 0.41 -0.75 4.62 4.30 2keyA9 PHE 40 HB2 0.01 0.07 0.09 -0.04 3.15 3.28 2keyA9 PHE 40 HB3 -0.15 -0.10 0.00 -0.04 3.06 2.77 2keyA9 PHE 40 HD2 -0.03 -0.01 -0.07 -0.04 7.28 7.13 2keyA9 PHE 40 HE2 -0.21 -0.01 -0.02 -0.04 7.38 7.11 2keyA9 PHE 40 HZ -0.30 -0.02 -0.03 -0.04 7.32 6.93 2keyA9 LYS 41 H -0.03 0.42 -0.33 -0.55 8.42 7.92 2keyA9 LYS 41 HA -0.10 0.09 0.25 -0.75 4.32 3.80 2keyA9 LYS 41 HB2 -0.08 0.09 -0.24 -0.04 1.87 1.60 2keyA9 LYS 41 HB3 -0.13 0.14 0.08 -0.04 1.79 1.85 2keyA9 LYS 41 HG2 -0.06 -0.02 0.03 -0.04 1.46 1.36 2keyA9 LYS 41 HG3 -0.21 -0.07 0.15 -0.04 1.46 1.29 2keyA9 LYS 41 HD2 -0.05 0.05 0.01 -0.04 1.69 1.66 2keyA9 LYS 41 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 2keyA9 LYS 41 HE2 0.14 -0.04 -0.02 -0.04 2.99 3.03 2keyA9 LYS 41 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.98 2keyA9 GLU 42 H -0.13 0.03 -0.25 -0.55 8.60 7.70 2keyA9 GLU 42 HA -0.26 0.12 0.63 -0.75 4.29 4.03 2keyA9 GLU 42 HB2 -0.35 -0.01 0.01 -0.04 2.09 1.70 2keyA9 GLU 42 HB3 -0.04 -0.13 -0.06 -0.04 1.99 1.71 2keyA9 GLU 42 HG2 0.34 0.09 -0.16 -0.04 2.34 2.57 2keyA9 GLU 42 HG3 0.09 -0.05 -0.04 -0.04 2.34 2.30 2keyA9 TYR 43 H -0.15 0.08 0.08 -0.55 8.29 7.74 2keyA9 TYR 43 HA -0.00 0.21 0.55 -0.75 4.56 4.57 2keyA9 TYR 43 HB2 0.01 -0.14 0.17 -0.04 3.06 3.06 2keyA9 TYR 43 HB3 0.01 0.04 0.02 -0.04 2.98 3.01 2keyA9 TYR 43 HD2 0.01 -0.03 -0.01 -0.04 7.15 7.08 2keyA9 TYR 43 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.81 2keyA9 CYS 44 H 0.16 0.14 -0.02 -0.55 8.50 8.23 2keyA9 CYS 44 HA 0.01 0.05 0.59 -0.75 4.58 4.48 2keyA9 CYS 44 HB2 0.05 -0.00 0.10 -0.04 2.97 3.08 2keyA9 CYS 44 HB3 0.03 0.13 -0.08 -0.04 2.97 3.01 2keyA9 GLU 45 H -0.11 0.05 -0.01 -0.55 8.60 7.98 2keyA9 GLU 45 HA -0.03 0.18 0.90 -0.75 4.29 4.58 2keyA9 GLU 45 HB2 -0.06 0.05 0.06 -0.04 2.09 2.10 2keyA9 GLU 45 HB3 -0.07 0.03 0.07 -0.04 1.99 1.97 2keyA9 GLU 45 HG2 -0.65 -0.07 0.17 -0.04 2.34 1.76 2keyA9 GLU 45 HG3 -0.61 0.09 0.05 -0.04 2.34 1.83 2keyA9 GLY 46 H -0.03 0.22 0.10 -0.55 8.43 8.18 2keyA9 GLY 46 HA2 -0.04 0.16 0.89 -0.51 4.01 4.51 2keyA9 GLY 46 HA3 -0.02 0.10 0.36 -0.51 4.01 3.94 2keyA9 LEU 47 H -0.03 0.13 -0.16 -0.55 8.37 7.77 2keyA9 LEU 47 HA -0.05 0.20 0.75 -0.75 4.35 4.49 2keyA9 LEU 47 HB2 -0.16 -0.07 0.08 -0.04 1.64 1.46 2keyA9 LEU 47 HB3 -0.10 0.00 -0.03 -0.04 1.64 1.47 2keyA9 LEU 47 HG -0.48 0.03 -0.12 -0.04 1.64 1.02 2keyA9 LEU 47 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.87 2keyA9 LEU 47 HD23 -0.23 -0.02 -0.37 -0.04 0.89 0.22 2keyA9 GLN 48 H -0.08 0.06 0.13 -0.55 8.47 8.03 2keyA9 GLN 48 HA 0.02 0.34 0.84 -0.75 4.36 4.81 2keyA9 GLN 48 HB2 -0.02 -0.02 0.08 -0.04 2.15 2.15 2keyA9 GLN 48 HB3 0.20 -0.17 0.20 -0.04 2.02 2.21 2keyA9 GLN 48 HG2 -0.02 0.03 -0.20 -0.04 2.40 2.16 2keyA9 GLN 48 HG3 -0.00 0.05 -0.02 -0.04 2.39 2.37 2keyA9 GLN 48 HE21 -0.04 0.05 -0.20 -0.04 6.97 6.74 2keyA9 GLN 48 HE22 -0.07 0.03 -0.12 -0.04 7.69 7.49 2keyA9 PHE 49 H 0.49 0.24 0.13 -0.55 8.34 8.65 2keyA9 PHE 49 HA 0.05 0.12 0.22 -0.75 4.62 4.25 2keyA9 PHE 49 HB2 0.07 0.04 0.06 -0.04 3.15 3.27 2keyA9 PHE 49 HB3 0.34 0.07 0.09 -0.04 3.06 3.52 2keyA9 PHE 49 HD2 0.20 -0.01 -0.00 -0.04 7.28 7.42 2keyA9 PHE 49 HE2 0.09 0.04 0.01 -0.04 7.38 7.47 2keyA9 PHE 49 HZ 0.04 0.04 0.01 -0.04 7.32 7.38 2keyA9 HIS 50 H -1.01 0.07 -0.14 -0.55 8.41 6.78 2keyA9 HIS 50 HA -0.25 0.16 0.40 -0.75 4.63 4.18 2keyA9 HIS 50 HB2 -0.97 0.01 0.05 -0.04 3.26 2.32 2keyA9 HIS 50 HB3 -0.50 -0.01 -0.02 -0.04 3.20 2.63 2keyA9 HIS 50 HD2 -0.02 -0.00 0.03 -0.04 6.97 6.94 2keyA9 HIS 50 HE1 -0.03 0.02 -0.02 -0.04 7.75 7.68 2keyA9 GLU 51 H -0.23 0.08 -0.44 -0.55 8.60 7.46 2keyA9 GLU 51 HA -0.22 0.14 0.66 -0.75 4.29 4.12 2keyA9 GLU 51 HB2 -0.20 0.02 0.10 -0.04 2.09 1.97 2keyA9 GLU 51 HB3 -0.28 0.01 0.00 -0.04 1.99 1.68 2keyA9 GLU 51 HG2 -0.10 0.01 0.04 -0.04 2.34 2.25 2keyA9 GLU 51 HG3 -0.10 0.08 -0.01 -0.04 2.34 2.27 2keyA9 LEU 52 H -0.18 0.52 -0.12 -0.55 8.37 8.04 2keyA9 LEU 52 HA -0.37 0.03 0.63 -0.75 4.35 3.89 2keyA9 LEU 52 HB2 -0.16 0.03 -0.03 -0.04 1.64 1.44 2keyA9 LEU 52 HB3 -0.07 0.03 0.16 -0.04 1.64 1.72 2keyA9 LEU 52 HG -0.10 -0.00 -0.04 -0.04 1.64 1.45 2keyA9 LEU 52 HD13 -0.05 0.00 -0.16 -0.04 0.93 0.69 2keyA9 LEU 52 HD23 -0.39 -0.01 -0.06 -0.04 0.89 0.40 2keyA9 THR 53 H 0.00 0.32 0.11 -0.55 8.28 8.16 2keyA9 THR 53 HA -0.00 0.28 0.84 -0.75 4.39 4.75 2keyA9 THR 53 HB -0.03 -0.19 0.14 -0.04 4.32 4.20 2keyA9 THR 53 HG23 -0.09 0.05 -0.15 -0.04 1.22 0.99 2keyA9 GLU 54 H 0.02 0.26 0.16 -0.55 8.60 8.50 2keyA9 GLU 54 HA 0.22 0.08 0.43 -0.75 4.29 4.27 2keyA9 GLU 54 HB2 0.07 0.21 0.14 -0.04 2.09 2.47 2keyA9 GLU 54 HB3 -0.01 -0.02 0.16 -0.04 1.99 2.08 2keyA9 GLU 54 HG2 -0.02 -0.04 0.05 -0.04 2.34 2.29 2keyA9 GLU 54 HG3 -0.08 0.03 0.04 -0.04 2.34 2.29 2keyA9 ASP 55 H 0.00 0.13 -0.13 -0.55 8.40 7.86 2keyA9 ASP 55 HA -0.02 0.10 0.39 -0.75 4.63 4.34 2keyA9 ASP 55 HB2 -0.04 0.05 0.10 -0.04 2.71 2.78 2keyA9 ASP 55 HB3 -0.01 0.02 0.06 -0.04 2.70 2.72 2keyA9 PHE 56 H 0.16 0.12 -0.39 -0.55 8.34 7.67 2keyA9 PHE 56 HA 0.02 0.08 0.46 -0.75 4.62 4.42 2keyA9 PHE 56 HB2 -0.06 0.25 0.26 -0.04 3.15 3.57 2keyA9 PHE 56 HB3 -0.05 0.04 0.26 -0.04 3.06 3.27 2keyA9 PHE 56 HD2 -0.10 0.01 -0.06 -0.04 7.28 7.09 2keyA9 PHE 56 HE2 -0.25 -0.00 -0.05 -0.04 7.38 7.04 2keyA9 PHE 56 HZ -0.20 -0.02 -0.04 -0.04 7.32 7.02 2keyA9 LEU 57 H 0.23 0.48 -0.01 -0.55 8.37 8.52 2keyA9 LEU 57 HA 0.04 0.03 0.42 -0.75 4.35 4.08 2keyA9 LEU 57 HB2 0.30 0.08 0.16 -0.04 1.64 2.13 2keyA9 LEU 57 HB3 0.12 0.01 -0.04 -0.04 1.64 1.69 2keyA9 LEU 57 HG 0.09 -0.05 -0.08 -0.04 1.64 1.56 2keyA9 LEU 57 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 2keyA9 LEU 57 HD23 0.18 0.03 -0.10 -0.04 0.89 0.95 2keyA9 ARG 58 H 0.23 0.65 -0.17 -0.55 8.46 8.61 2keyA9 ARG 58 HA 0.34 0.04 0.43 -0.75 4.34 4.39 2keyA9 ARG 58 HB2 -0.11 0.02 0.08 -0.04 1.90 1.85 2keyA9 ARG 58 HB3 0.00 0.07 0.15 -0.04 1.80 1.98 2keyA9 ARG 58 HG2 0.01 -0.01 -0.15 -0.04 1.67 1.48 2keyA9 ARG 58 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 2keyA9 ARG 58 HD2 -0.28 -0.02 -0.03 -0.04 3.22 2.85 2keyA9 ARG 58 HD3 -0.10 -0.00 -0.02 -0.04 3.22 3.06 2keyA9 ASP 59 H 0.03 0.66 -0.06 -0.55 8.40 8.48 2keyA9 ASP 59 HA 0.04 0.00 0.42 -0.75 4.63 4.33 2keyA9 ASP 59 HB2 0.00 0.05 0.17 -0.04 2.71 2.89 2keyA9 ASP 59 HB3 -0.09 0.05 0.23 -0.04 2.70 2.86 2keyA9 TYR 60 H -0.06 0.71 -0.14 -0.55 8.29 8.25 2keyA9 TYR 60 HA -0.10 0.01 0.37 -0.75 4.56 4.09 2keyA9 TYR 60 HB2 -0.57 0.23 0.15 -0.04 3.06 2.84 2keyA9 TYR 60 HB3 -0.15 0.03 0.01 -0.04 2.98 2.83 2keyA9 TYR 60 HD2 -0.34 0.00 -0.04 -0.04 7.15 6.73 2keyA9 TYR 60 HE2 -0.26 0.00 -0.03 -0.04 6.85 6.52 2keyA9 LEU 61 H 0.12 0.46 -0.27 -0.55 8.37 8.13 2keyA9 LEU 61 HA 0.09 -0.01 0.44 -0.75 4.35 4.11 2keyA9 LEU 61 HB2 0.09 0.02 0.11 -0.04 1.64 1.82 2keyA9 LEU 61 HB3 0.14 0.17 0.23 -0.04 1.64 2.14 2keyA9 LEU 61 HG 0.08 0.00 -0.27 -0.04 1.64 1.41 2keyA9 LEU 61 HD13 0.04 -0.03 0.02 -0.04 0.93 0.92 2keyA9 LEU 61 HD23 0.14 -0.01 -0.02 -0.04 0.89 0.96 2keyA9 ILE 62 H 0.09 0.70 -0.01 -0.55 8.25 8.47 2keyA9 ILE 62 HA 0.04 0.03 0.48 -0.75 4.18 3.98 2keyA9 ILE 62 HB 0.07 0.07 0.18 -0.04 1.89 2.17 2keyA9 ILE 62 HG12 0.04 -0.05 0.04 -0.04 1.49 1.49 2keyA9 ILE 62 HG13 0.07 0.25 0.11 -0.04 1.21 1.61 2keyA9 ILE 62 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.84 2keyA9 ILE 62 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 2keyA9 TYR 63 H 0.15 0.81 -0.04 -0.55 8.29 8.66 2keyA9 TYR 63 HA -0.03 -0.04 0.40 -0.75 4.56 4.15 2keyA9 TYR 63 HB2 -0.02 0.07 0.13 -0.04 3.06 3.20 2keyA9 TYR 63 HB3 -0.07 0.09 0.13 -0.04 2.98 3.08 2keyA9 TYR 63 HD2 0.01 0.02 -0.05 -0.04 7.15 7.09 2keyA9 TYR 63 HE2 -0.06 0.03 -0.01 -0.04 6.85 6.77 2keyA9 MET 64 H 0.08 0.43 -0.41 -0.55 8.47 8.03 2keyA9 MET 64 HA -0.07 0.01 0.39 -0.75 4.52 4.10 2keyA9 MET 64 HB2 0.08 0.18 0.19 -0.04 2.15 2.56 2keyA9 MET 64 HB3 0.03 0.17 0.09 -0.04 2.03 2.28 2keyA9 MET 64 HG2 0.04 -0.09 -0.08 -0.04 2.63 2.46 2keyA9 MET 64 HG3 -0.02 -0.06 -0.10 -0.04 2.56 2.34 2keyA9 MET 64 HE3 0.18 0.02 0.01 -0.04 2.10 2.27 2keyA9 LYS 65 H -0.02 0.37 -0.22 -0.55 8.42 7.99 2keyA9 LYS 65 HA -0.05 0.31 0.51 -0.75 4.32 4.34 2keyA9 LYS 65 HB2 -0.00 -0.04 0.08 -0.04 1.87 1.87 2keyA9 LYS 65 HB3 -0.01 0.02 0.12 -0.04 1.79 1.88 2keyA9 LYS 65 HG2 -0.02 0.14 0.03 -0.04 1.46 1.57 2keyA9 LYS 65 HG3 -0.00 -0.13 0.01 -0.04 1.46 1.29 2keyA9 LYS 65 HD2 -0.02 -0.03 -0.12 -0.04 1.69 1.49 2keyA9 LYS 65 HD3 -0.03 0.06 -0.23 -0.04 1.68 1.43 2keyA9 LYS 65 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 2keyA9 LYS 65 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.85 2keyA9 LYS 66 H -0.07 0.65 0.01 -0.55 8.42 8.46 2keyA9 LYS 66 HA -0.07 0.07 0.41 -0.75 4.32 3.97 2keyA9 LYS 66 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.85 2keyA9 LYS 66 HB3 -0.09 -0.07 0.16 -0.04 1.79 1.74 2keyA9 LYS 66 HG2 -0.02 -0.05 -0.03 -0.04 1.46 1.32 2keyA9 LYS 66 HG3 -0.09 0.03 -0.21 -0.04 1.46 1.15 2keyA9 LYS 66 HD2 -0.05 0.06 0.03 -0.04 1.69 1.69 2keyA9 LYS 66 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 2keyA9 LYS 66 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 2keyA9 LYS 66 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 2keyA9 THR 67 H -0.35 0.35 0.14 -0.55 8.28 7.87 2keyA9 THR 67 HA -0.23 0.09 0.43 -0.75 4.39 3.93 2keyA9 THR 67 HB -1.17 0.07 0.15 -0.04 4.32 3.34 2keyA9 THR 67 HG23 -0.28 -0.01 -0.04 -0.04 1.22 0.86 2keyA9 LEU 68 H -0.35 0.33 0.02 -0.55 8.37 7.82 2keyA9 LEU 68 HA -0.21 0.10 0.49 -0.75 4.35 3.96 2keyA9 LEU 68 HB2 -0.21 0.22 0.23 -0.04 1.64 1.85 2keyA9 LEU 68 HB3 -0.21 -0.05 0.09 -0.04 1.64 1.44 2keyA9 LEU 68 HG -0.45 -0.02 -0.00 -0.04 1.64 1.13 2keyA9 LEU 68 HD13 -0.66 -0.02 0.01 -0.04 0.93 0.21 2keyA9 LEU 68 HD23 -0.32 0.02 -0.05 -0.04 0.89 0.50 2keyA9 CYS 69 H -0.15 0.02 -0.66 -0.55 8.50 7.16 2keyA9 CYS 69 HA -0.07 0.41 0.33 -0.75 4.58 4.49 2keyA9 CYS 69 HB2 -0.08 0.16 -0.01 -0.04 2.97 3.00 2keyA9 CYS 69 HB3 -0.06 -0.13 0.19 -0.04 2.97 2.94 2keyA9 ASN 70 H -0.08 0.56 -0.11 -0.55 8.53 8.34 2keyA9 ASN 70 HA -0.04 0.12 0.71 -0.75 4.76 4.80 2keyA9 ASN 70 HB2 -0.05 0.03 -0.09 -0.04 2.88 2.74 2keyA9 ASN 70 HB3 -0.02 -0.14 0.00 -0.04 2.79 2.59 2keyA9 ASN 70 HD21 -0.05 0.05 -0.05 -0.04 7.03 6.94 2keyA9 ASN 70 HD22 -0.02 -0.11 -0.05 -0.04 7.74 7.52 2keyA9 ALA 71 H -0.02 0.09 0.14 -0.55 8.40 8.06 2keyA9 ALA 71 HA -0.01 0.23 0.52 -0.75 4.34 4.32 2keyA9 ALA 71 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.49 2keyA9 ASP 72 H 0.00 0.23 0.17 -0.55 8.40 8.26 2keyA9 ASP 72 HA 0.01 0.15 0.44 -0.75 4.63 4.49 2keyA9 ASP 72 HB2 0.02 0.04 0.05 -0.04 2.71 2.77 2keyA9 ASP 72 HB3 0.02 0.09 0.12 -0.04 2.70 2.89 2keyA9 SER 73 H -0.00 0.10 -0.13 -0.55 8.46 7.88 2keyA9 SER 73 HA -0.01 0.11 0.37 -0.75 4.49 4.21 2keyA9 SER 73 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.92 2keyA9 SER 73 HB3 -0.01 0.08 0.02 -0.04 3.93 3.98 2keyA9 THR 74 H -0.00 0.05 -0.33 -0.55 8.28 7.45 2keyA9 THR 74 HA -0.00 0.08 0.38 -0.75 4.39 4.09 2keyA9 THR 74 HB 0.00 0.16 0.05 -0.04 4.32 4.50 2keyA9 THR 74 HG23 0.01 0.02 -0.04 -0.04 1.22 1.16 2keyA9 ALA 75 H 0.02 0.51 -0.20 -0.55 8.40 8.18 2keyA9 ALA 75 HA 0.09 0.04 0.37 -0.75 4.34 4.08 2keyA9 ALA 75 HB3 0.05 0.04 0.09 -0.04 1.41 1.54 2keyA9 GLN 76 H 0.00 0.68 -0.19 -0.55 8.47 8.42 2keyA9 GLN 76 HA -0.03 -0.02 0.37 -0.75 4.36 3.92 2keyA9 GLN 76 HB2 -0.03 0.16 0.17 -0.04 2.15 2.41 2keyA9 GLN 76 HB3 -0.05 -0.04 0.00 -0.04 2.02 1.89 2keyA9 GLN 76 HG2 -0.02 0.10 0.04 -0.04 2.40 2.49 2keyA9 GLN 76 HG3 -0.03 -0.06 -0.07 -0.04 2.39 2.19 2keyA9 GLN 76 HE21 -0.05 0.00 -0.03 -0.04 6.97 6.85 2keyA9 GLN 76 HE22 -0.17 -0.01 -0.03 -0.04 7.69 7.44 2keyA9 ARG 77 H -0.01 0.43 -0.33 -0.55 8.46 8.00 2keyA9 ARG 77 HA -0.06 0.05 0.52 -0.75 4.34 4.10 2keyA9 ARG 77 HB2 0.00 0.09 0.14 -0.04 1.90 2.09 2keyA9 ARG 77 HB3 -0.02 -0.03 0.08 -0.04 1.80 1.79 2keyA9 ARG 77 HG2 -0.03 0.37 0.16 -0.04 1.67 2.13 2keyA9 ARG 77 HG3 -0.06 -0.03 0.03 -0.04 1.67 1.57 2keyA9 ARG 77 HD2 -0.08 -0.00 -0.00 -0.04 3.22 3.09 2keyA9 ARG 77 HD3 -0.06 -0.09 -0.13 -0.04 3.22 2.91 2keyA9 ASN 78 H 0.05 0.47 -0.12 -0.55 8.53 8.39 2keyA9 ASN 78 HA 0.11 -0.01 0.47 -0.75 4.76 4.57 2keyA9 ASN 78 HB2 0.14 0.07 0.06 -0.04 2.88 3.12 2keyA9 ASN 78 HB3 0.18 0.12 0.14 -0.04 2.79 3.18 2keyA9 ASN 78 HD21 0.31 0.03 -0.07 -0.04 7.03 7.26 2keyA9 ASN 78 HD22 0.41 0.03 0.03 -0.04 7.74 8.16 2keyA9 LEU 79 H 0.05 0.77 -0.06 -0.55 8.37 8.59 2keyA9 LEU 79 HA -0.00 -0.02 0.37 -0.75 4.35 3.94 2keyA9 LEU 79 HB2 -0.04 0.10 0.11 -0.04 1.64 1.77 2keyA9 LEU 79 HB3 -0.06 -0.09 0.02 -0.04 1.64 1.47 2keyA9 LEU 79 HG 0.11 0.23 0.00 -0.04 1.64 1.94 2keyA9 LEU 79 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 2keyA9 LEU 79 HD23 0.10 -0.04 -0.02 -0.04 0.89 0.89 2keyA9 SER 80 H -0.05 0.47 -0.40 -0.55 8.46 7.93 2keyA9 SER 80 HA -0.12 -0.03 0.39 -0.75 4.49 3.98 2keyA9 SER 80 HB2 -0.13 -0.07 0.10 -0.04 3.95 3.81 2keyA9 SER 80 HB3 -0.11 0.12 0.16 -0.04 3.93 4.05 2keyA9 THR 81 H -0.03 0.40 -0.45 -0.55 8.28 7.66 2keyA9 THR 81 HA 0.00 0.11 0.63 -0.75 4.39 4.37 2keyA9 THR 81 HB 0.10 -0.06 0.05 -0.04 4.32 4.37 2keyA9 THR 81 HG23 0.03 0.06 0.09 -0.04 1.22 1.36 2keyA9 ILE 82 H -0.05 0.34 -0.10 -0.55 8.25 7.89 2keyA9 ILE 82 HA -0.21 -0.01 0.41 -0.75 4.18 3.62 2keyA9 ILE 82 HB -0.18 0.22 0.14 -0.04 1.89 2.02 2keyA9 ILE 82 HG12 -0.59 -0.08 0.00 -0.04 1.49 0.78 2keyA9 ILE 82 HG13 -0.08 0.16 0.11 -0.04 1.21 1.36 2keyA9 ILE 82 HG23 -0.56 -0.03 -0.04 -0.04 0.93 0.26 2keyA9 ILE 82 HD13 -0.23 -0.01 -0.03 -0.04 0.88 0.57 2keyA9 LYS 83 H -0.09 0.45 -0.38 -0.55 8.42 7.84 2keyA9 LYS 83 HA -0.07 -0.05 0.38 -0.75 4.32 3.82 2keyA9 LYS 83 HB2 -0.11 0.47 0.14 -0.04 1.87 2.32 2keyA9 LYS 83 HB3 -0.16 -0.03 -0.01 -0.04 1.79 1.54 2keyA9 LYS 83 HG2 -0.15 0.16 0.01 -0.04 1.46 1.44 2keyA9 LYS 83 HG3 -0.24 0.02 0.03 -0.04 1.46 1.23 2keyA9 LYS 83 HD2 -0.58 0.00 0.01 -0.04 1.69 1.09 2keyA9 LYS 83 HD3 -0.13 -0.08 0.02 -0.04 1.68 1.45 2keyA9 LYS 83 HE2 -0.32 -0.12 -0.02 -0.04 2.99 2.49 2keyA9 LYS 83 HE3 -0.18 0.02 -0.06 -0.04 2.99 2.73 2keyA9 ILE 84 H -0.01 0.40 -0.35 -0.55 8.25 7.74 2keyA9 ILE 84 HA -0.02 0.03 0.37 -0.75 4.18 3.82 2keyA9 ILE 84 HB 0.10 0.15 0.16 -0.04 1.89 2.27 2keyA9 ILE 84 HG12 0.03 0.13 0.16 -0.04 1.49 1.77 2keyA9 ILE 84 HG13 0.18 0.00 0.06 -0.04 1.21 1.41 2keyA9 ILE 84 HG23 0.06 -0.01 -0.09 -0.04 0.93 0.86 2keyA9 ILE 84 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.86 2keyA9 TYR 85 H 0.10 0.30 -0.22 -0.55 8.29 7.92 2keyA9 TYR 85 HA 0.05 0.06 0.37 -0.75 4.56 4.28 2keyA9 TYR 85 HB2 0.07 -0.02 0.11 -0.04 3.06 3.19 2keyA9 TYR 85 HB3 -0.21 0.11 0.21 -0.04 2.98 3.05 2keyA9 TYR 85 HD2 -0.60 0.02 -0.02 -0.04 7.15 6.50 2keyA9 TYR 85 HE2 -0.42 0.03 -0.06 -0.04 6.85 6.36 2keyA9 VAL 86 H -0.05 0.73 -0.00 -0.55 8.24 8.37 2keyA9 VAL 86 HA -0.32 0.01 0.40 -0.75 4.13 3.46 2keyA9 VAL 86 HB -0.02 0.06 0.15 -0.04 2.12 2.27 2keyA9 VAL 86 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 2keyA9 VAL 86 HG23 -0.08 0.05 -0.02 -0.04 0.95 0.86 2keyA9 SER 87 H -0.05 0.81 -0.04 -0.55 8.46 8.64 2keyA9 SER 87 HA 0.01 -0.01 0.35 -0.75 4.49 4.08 2keyA9 SER 87 HB2 -0.03 0.24 0.17 -0.04 3.95 4.29 2keyA9 SER 87 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.85 2keyA9 ALA 88 H -0.11 0.61 -0.22 -0.55 8.40 8.13 2keyA9 ALA 88 HA -0.08 0.03 0.48 -0.75 4.34 4.03 2keyA9 ALA 88 HB3 -0.14 0.03 0.10 -0.04 1.41 1.36 2keyA9 ALA 89 H -0.26 0.52 -0.23 -0.55 8.40 7.88 2keyA9 ALA 89 HA -0.16 0.06 0.45 -0.75 4.34 3.93 2keyA9 ALA 89 HB3 -0.38 -0.01 0.17 -0.04 1.41 1.14 2keyA9 ILE 90 H -0.11 0.37 -0.33 -0.55 8.25 7.64 2keyA9 ILE 90 HA -0.07 0.43 0.74 -0.75 4.18 4.53 2keyA9 ILE 90 HB -0.04 0.05 0.09 -0.04 1.89 1.95 2keyA9 ILE 90 HG12 -0.07 0.01 -0.27 -0.04 1.49 1.12 2keyA9 ILE 90 HG13 -0.08 0.27 -0.05 -0.04 1.21 1.31 2keyA9 ILE 90 HG23 -0.05 0.00 -0.19 -0.04 0.93 0.65 2keyA9 ILE 90 HD13 -0.03 -0.07 -0.21 -0.04 0.88 0.53 2keyA9 LYS 91 H -0.05 0.40 -0.12 -0.55 8.42 8.10 2keyA9 LYS 91 HA -0.02 0.02 0.39 -0.75 4.32 3.96 2keyA9 LYS 91 HB2 -0.01 -0.01 0.12 -0.04 1.87 1.92 2keyA9 LYS 91 HB3 -0.02 0.05 0.18 -0.04 1.79 1.96 2keyA9 LYS 91 HG2 0.00 0.03 -0.17 -0.04 1.46 1.28 2keyA9 LYS 91 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.41 2keyA9 LYS 91 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 2keyA9 LYS 91 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2keyA9 LYS 91 HE2 0.02 0.01 -0.03 -0.04 2.99 2.96 2keyA9 LYS 91 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2keyA9 LYS 92 H -0.03 0.52 -0.20 -0.55 8.42 8.15 2keyA9 LYS 92 HA -0.01 0.10 0.37 -0.75 4.32 4.03 2keyA9 LYS 92 HB2 0.00 0.09 -0.23 -0.04 1.87 1.70 2keyA9 LYS 92 HB3 0.02 -0.04 0.10 -0.04 1.79 1.83 2keyA9 LYS 92 HG2 0.02 -0.01 0.05 -0.04 1.46 1.48 2keyA9 LYS 92 HG3 0.01 0.02 0.07 -0.04 1.46 1.52 2keyA9 LYS 92 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 2keyA9 LYS 92 HD3 0.03 -0.03 0.04 -0.04 1.68 1.68 2keyA9 LYS 92 HE2 0.02 -0.03 0.01 -0.04 2.99 2.96 2keyA9 LYS 92 HE3 0.02 -0.01 0.01 -0.04 2.99 2.98 2keyA9 GLY 93 H -0.03 0.31 -0.18 -0.55 8.43 7.98 2keyA9 GLY 93 HA2 -0.00 0.18 0.88 -0.51 4.01 4.56 2keyA9 GLY 93 HA3 -0.06 -0.16 0.51 -0.51 4.01 3.80 2keyA9 TYR 94 H -0.01 0.41 0.38 -0.55 8.29 8.52 2keyA9 TYR 94 HA -0.08 0.15 0.71 -0.75 4.56 4.58 2keyA9 TYR 94 HB2 -0.06 0.10 -0.36 -0.04 3.06 2.69 2keyA9 TYR 94 HB3 -0.06 -0.08 -0.04 -0.04 2.98 2.75 2keyA9 TYR 94 HD2 -0.00 0.04 0.01 -0.04 7.15 7.15 2keyA9 TYR 94 HE2 -0.07 -0.06 0.05 -0.04 6.85 6.73 2keyA9 MET 95 H -0.02 0.01 0.13 -0.55 8.47 8.05 2keyA9 MET 95 HA -0.01 -0.04 0.55 -0.75 4.52 4.26 2keyA9 MET 95 HB2 -0.08 0.04 -0.16 -0.04 2.15 1.90 2keyA9 MET 95 HB3 -0.05 0.12 -0.02 -0.04 2.03 2.04 2keyA9 MET 95 HG2 -0.05 -0.08 0.03 -0.04 2.63 2.48 2keyA9 MET 95 HG3 -0.11 0.00 0.02 -0.04 2.56 2.44 2keyA9 MET 95 HE3 0.00 0.06 0.09 -0.04 2.10 2.21 2keyA9 GLU 96 H -0.09 0.04 0.25 -0.55 8.60 8.26 2keyA9 GLU 96 HA -0.10 0.22 0.59 -0.75 4.29 4.24 2keyA9 GLU 96 HB2 -0.09 -0.09 0.15 -0.04 2.09 2.01 2keyA9 GLU 96 HB3 -0.10 0.01 0.05 -0.04 1.99 1.90 2keyA9 GLU 96 HG2 -0.18 0.08 -0.02 -0.04 2.34 2.18 2keyA9 GLU 96 HG3 -0.24 0.02 0.11 -0.04 2.34 2.19 2keyA9 ASN 97 H -0.06 0.02 0.08 -0.55 8.53 8.03 2keyA9 ASN 97 HA -0.09 0.26 0.88 -0.75 4.76 5.06 2keyA9 ASN 97 HB2 -0.06 -0.03 -0.01 -0.04 2.88 2.73 2keyA9 ASN 97 HB3 -0.09 -0.01 0.09 -0.04 2.79 2.73 2keyA9 ASN 97 HD21 -0.07 -0.02 0.01 -0.04 7.03 6.92 2keyA9 ASN 97 HD22 -0.06 0.02 -0.05 -0.04 7.74 7.61 2keyA9 ASP 98 H -0.16 0.14 0.13 -0.55 8.40 7.96 2keyA9 ASP 98 HA -0.21 0.23 0.64 -0.75 4.63 4.54 2keyA9 ASP 98 HB2 -0.41 0.01 0.12 -0.04 2.71 2.39 2keyA9 ASP 98 HB3 -1.12 -0.23 0.03 -0.04 2.70 1.34 2keyA9 PRO 99 HA -0.02 0.11 0.53 -0.51 4.44 4.54 2keyA9 PRO 99 HB2 0.13 0.04 -0.17 -0.04 2.28 2.24 2keyA9 PRO 99 HB3 0.05 -0.04 -0.20 -0.04 2.02 1.79 2keyA9 PRO 99 HG2 0.08 0.05 -0.02 -0.04 2.03 2.09 2keyA9 PRO 99 HG3 -0.00 0.20 -0.03 -0.04 2.03 2.16 2keyA9 PRO 99 HD2 0.05 -0.01 0.20 -0.04 3.68 3.88 2keyA9 PRO 99 HD3 -0.07 0.30 0.25 -0.04 3.65 4.09 2keyA9 PHE 100 H -0.22 0.18 -0.00 -0.55 8.34 7.74 2keyA9 PHE 100 HA 0.08 0.13 0.41 -0.75 4.62 4.49 2keyA9 PHE 100 HB2 -0.08 0.09 0.01 -0.04 3.15 3.13 2keyA9 PHE 100 HB3 -0.10 0.02 0.04 -0.04 3.06 2.98 2keyA9 PHE 100 HD2 -0.04 0.02 -0.09 -0.04 7.28 7.13 2keyA9 PHE 100 HE2 -0.04 0.05 -0.02 -0.04 7.38 7.33 2keyA9 PHE 100 HZ -0.04 0.07 -0.01 -0.04 7.32 7.30 2keyA9 LYS 101 H -0.77 0.00 -0.27 -0.55 8.42 6.83 2keyA9 LYS 101 HA -0.08 0.12 0.35 -0.75 4.32 3.96 2keyA9 LYS 101 HB2 -0.36 -0.06 -0.03 -0.04 1.87 1.39 2keyA9 LYS 101 HB3 -0.14 0.08 -0.11 -0.04 1.79 1.58 2keyA9 LYS 101 HG2 -0.38 -0.03 0.02 -0.04 1.46 1.03 2keyA9 LYS 101 HG3 -0.20 0.02 0.02 -0.04 1.46 1.26 2keyA9 LYS 101 HD2 -0.06 0.02 -0.02 -0.04 1.69 1.59 2keyA9 LYS 101 HD3 -0.03 0.01 0.05 -0.04 1.68 1.67 2keyA9 LYS 101 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 2keyA9 LYS 101 HE3 -0.06 0.01 -0.00 -0.04 2.99 2.90 2keyA9 ASP 102 H -0.05 0.18 -0.52 -0.55 8.40 7.46 2keyA9 ASP 102 HA -0.00 0.24 0.65 -0.75 4.63 4.75 2keyA9 ASP 102 HB2 -0.03 0.07 0.04 -0.04 2.71 2.75 2keyA9 ASP 102 HB3 -0.02 -0.12 0.17 -0.04 2.70 2.68 2keyA9 PHE 103 H 0.18 0.52 -0.61 -0.55 8.34 7.88 2keyA9 PHE 103 HA 0.01 0.00 0.53 -0.75 4.62 4.41 2keyA9 PHE 103 HB2 0.07 -0.05 0.22 -0.04 3.15 3.35 2keyA9 PHE 103 HB3 0.06 0.12 0.25 -0.04 3.06 3.44 2keyA9 PHE 103 HD2 0.04 -0.00 0.02 -0.04 7.28 7.29 2keyA9 PHE 103 HE2 0.03 -0.03 -0.09 -0.04 7.38 7.24 2keyA9 PHE 103 HZ 0.02 0.01 -0.07 -0.04 7.32 7.24 2keyA9 GLY 104 H -0.13 0.36 0.36 -0.55 8.43 8.48 2keyA9 GLY 104 HA2 -0.12 0.03 0.36 -0.51 4.01 3.77 2keyA9 GLY 104 HA3 -0.06 0.20 0.72 -0.51 4.01 4.36 2keyA9 LEU 105 H -0.01 0.02 -0.88 -0.55 8.37 6.96 2keyA9 LEU 105 HA -0.11 0.18 0.52 -0.75 4.35 4.18 2keyA9 LEU 105 HB2 0.00 0.06 -0.04 -0.04 1.64 1.62 2keyA9 LEU 105 HB3 -0.01 -0.07 0.05 -0.04 1.64 1.56 2keyA9 LEU 105 HG -0.04 -0.06 -0.01 -0.04 1.64 1.49 2keyA9 LEU 105 HD13 -0.03 0.01 0.03 -0.04 0.93 0.89 2keyA9 LEU 105 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 2keyA9 GLU 106 H -0.06 0.15 -0.09 -0.55 8.60 8.05 2keyA9 GLU 106 HA -0.03 0.08 0.51 -0.75 4.29 4.10 2keyA9 GLU 106 HB2 -0.02 0.17 0.25 -0.04 2.09 2.44 2keyA9 GLU 106 HB3 0.00 -0.07 0.13 -0.04 1.99 2.01 2keyA9 GLU 106 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 2keyA9 GLU 106 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 2keyA9 HIS 107 H 0.10 0.15 0.08 -0.55 8.41 8.19 2keyA9 HIS 107 HA -0.01 0.19 0.37 -0.75 4.63 4.42 2keyA9 HIS 107 HB2 0.02 -0.05 0.13 -0.04 3.26 3.33 2keyA9 HIS 107 HB3 -0.01 0.03 0.21 -0.04 3.20 3.39 2keyA9 HIS 107 HD2 -0.07 -0.00 -0.02 -0.04 6.97 6.84 2keyA9 HIS 107 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 2keyA9 HIS 108 H 0.21 0.21 -0.87 -0.55 8.41 7.41 2keyA9 HIS 108 HA 0.02 -0.02 0.28 -0.75 4.63 4.15 2keyA9 HIS 108 HB2 0.06 0.22 -0.14 -0.04 3.26 3.36 2keyA9 HIS 108 HB3 0.03 0.03 -0.04 -0.04 3.20 3.17 2keyA9 HIS 108 HD2 -0.02 0.11 0.02 -0.04 6.97 7.04 2keyA9 HIS 108 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.67 2keyA9 HIS 109 H 0.14 0.02 -0.00 -0.55 8.41 8.02 2keyA9 HIS 109 HA 0.01 0.06 0.58 -0.75 4.63 4.53 2keyA9 HIS 109 HB2 -0.03 -0.03 0.09 -0.04 3.26 3.25 2keyA9 HIS 109 HB3 -0.08 0.05 0.07 -0.04 3.20 3.20 2keyA9 HIS 109 HD2 -0.04 0.04 0.00 -0.04 6.97 6.94 2keyA9 HIS 109 HE1 -0.13 -0.06 -0.07 -0.04 7.75 7.46 2keyA9 HIS 110 H -0.15 0.12 0.12 -0.55 8.41 7.96 2keyA9 HIS 110 HA -0.01 0.12 0.19 -0.75 4.63 4.18 2keyA9 HIS 110 HB2 -0.01 0.03 0.04 -0.04 3.26 3.28 2keyA9 HIS 110 HB3 -0.04 0.06 0.13 -0.04 3.20 3.31 2keyA9 HIS 110 HD2 -0.01 0.02 -0.16 -0.04 6.97 6.78 2keyA9 HIS 110 HE1 -0.11 0.04 -0.01 -0.04 7.75 7.62 2keyA9 HIS 111 H -1.03 -0.04 -0.47 -0.55 8.41 6.31 2keyA9 HIS 111 HA -0.05 0.12 0.24 -0.75 4.63 4.18 2keyA9 HIS 111 HB2 0.06 0.15 -0.21 -0.04 3.26 3.22 2keyA9 HIS 111 HB3 0.05 -0.16 0.09 -0.04 3.20 3.14 2keyA9 HIS 111 HD2 0.03 0.05 0.09 -0.04 6.97 7.10 2keyA9 HIS 111 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.70 2keyA9 HIS 112 H 0.09 0.24 -0.02 -0.55 8.41 8.18 2keyA9 HIS 112 HA 0.13 0.24 0.62 -0.75 4.63 4.87 2keyA9 HIS 112 HB2 0.09 0.05 -0.12 -0.04 3.26 3.25 2keyA9 HIS 112 HB3 0.05 0.02 0.04 -0.04 3.20 3.27 2keyA9 HIS 112 HD2 0.01 0.02 0.05 -0.04 6.97 7.00 2keyA9 HIS 112 HE1 0.02 0.01 0.01 -0.04 7.75 7.74