============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 1 0.840 -1.557 -23.022 -2.112 -99.200 -91.000 TYR 2 0.840 0.126 -19.819 4.197 -99.200 -91.000 PHE 38 1.000 -3.956 8.121 -0.978 -99.200 -91.000 TYR 63 0.840 -4.694 -17.885 1.275 -99.200 -91.000 TYR 73 0.840 8.304 4.943 2.682 -99.200 -91.000 HIS 80 0.900 11.002 17.965 6.815 -99.200 -91.000 HIS 144 0.900 4.284 -11.415 18.489 -99.200 -91.000 HIS 145 0.900 0.028 -16.799 16.152 -99.200 -91.000 HIS 146 0.900 3.079 -21.856 22.200 -99.200 -91.000 HIS 147 0.900 2.990 -25.125 14.927 -99.200 -91.000 HIS 148 0.900 7.914 -27.983 19.647 -99.200 -91.000 HIS 149 0.900 3.666 -29.640 25.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1sA9 TYR 1 HA -0.02 -0.19 0.22 -0.75 4.56 3.82 2k1sA9 TYR 1 HB2 -0.02 0.00 0.06 -0.04 3.06 3.05 2k1sA9 TYR 1 HB3 -0.03 0.04 0.12 -0.04 2.98 3.06 2k1sA9 TYR 1 HD2 -0.08 -0.00 -0.02 -0.04 7.15 7.01 2k1sA9 TYR 1 HE2 -0.07 0.03 -0.04 -0.04 6.85 6.73 2k1sA9 TYR 2 H -0.19 -0.14 0.05 -0.55 8.29 7.46 2k1sA9 TYR 2 HA -0.62 0.18 0.36 -0.75 4.56 3.73 2k1sA9 TYR 2 HB2 -0.15 0.09 -0.16 -0.04 3.06 2.80 2k1sA9 TYR 2 HB3 -0.19 -0.07 0.14 -0.04 2.98 2.81 2k1sA9 TYR 2 HD2 -0.18 0.02 -0.03 -0.04 7.15 6.92 2k1sA9 TYR 2 HE2 -0.03 -0.01 0.00 -0.04 6.85 6.78 2k1sA9 MET 3 H -0.02 0.25 0.17 -0.55 8.47 8.32 2k1sA9 MET 3 HA -0.10 0.16 0.51 -0.75 4.52 4.33 2k1sA9 MET 3 HB2 -0.04 0.00 0.08 -0.04 2.15 2.15 2k1sA9 MET 3 HB3 -0.04 0.01 -0.02 -0.04 2.03 1.94 2k1sA9 MET 3 HG2 -0.04 -0.02 0.06 -0.04 2.63 2.59 2k1sA9 MET 3 HG3 -0.04 0.18 -0.04 -0.04 2.56 2.62 2k1sA9 MET 3 HE3 -0.03 0.03 -0.07 -0.04 2.10 1.99 2k1sA9 ASP 4 H -0.13 -0.05 -0.16 -0.55 8.40 7.51 2k1sA9 ASP 4 HA -0.04 0.11 0.33 -0.75 4.63 4.28 2k1sA9 ASP 4 HB2 -0.00 0.07 0.10 -0.04 2.71 2.83 2k1sA9 ASP 4 HB3 -0.13 -0.09 0.06 -0.04 2.70 2.50 2k1sA9 VAL 5 H -0.37 0.18 -0.30 -0.55 8.24 7.21 2k1sA9 VAL 5 HA 0.01 0.09 0.35 -0.75 4.13 3.82 2k1sA9 VAL 5 HB 0.06 -0.01 0.02 -0.04 2.12 2.14 2k1sA9 VAL 5 HG13 -0.45 0.06 -0.04 -0.04 0.97 0.51 2k1sA9 VAL 5 HG23 0.14 0.01 -0.05 -0.04 0.95 1.01 2k1sA9 GLN 6 H -0.20 0.21 -0.20 -0.55 8.47 7.73 2k1sA9 GLN 6 HA 0.02 0.10 0.43 -0.75 4.36 4.15 2k1sA9 GLN 6 HB2 -0.08 0.09 0.08 -0.04 2.15 2.21 2k1sA9 GLN 6 HB3 -0.07 -0.01 0.15 -0.04 2.02 2.04 2k1sA9 GLN 6 HG2 0.01 -0.05 -0.24 -0.04 2.40 2.08 2k1sA9 GLN 6 HG3 0.05 0.01 -0.07 -0.04 2.39 2.34 2k1sA9 GLN 6 HE21 0.13 0.18 -0.12 -0.04 6.97 7.13 2k1sA9 GLN 6 HE22 0.09 0.04 -0.03 -0.04 7.69 7.75 2k1sA9 GLU 7 H -0.05 0.78 -0.05 -0.55 8.60 8.74 2k1sA9 GLU 7 HA -0.01 0.02 0.33 -0.75 4.29 3.88 2k1sA9 GLU 7 HB2 -0.02 0.01 0.03 -0.04 2.09 2.07 2k1sA9 GLU 7 HB3 -0.02 0.08 0.03 -0.04 1.99 2.04 2k1sA9 GLU 7 HG2 -0.00 -0.00 -0.14 -0.04 2.34 2.15 2k1sA9 GLU 7 HG3 -0.01 -0.02 -0.05 -0.04 2.34 2.22 2k1sA9 ALA 8 H -0.01 0.36 -0.40 -0.55 8.40 7.80 2k1sA9 ALA 8 HA 0.01 0.03 0.41 -0.75 4.34 4.03 2k1sA9 ALA 8 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 2k1sA9 LYS 9 H 0.01 0.52 -0.17 -0.55 8.42 8.22 2k1sA9 LYS 9 HA 0.02 0.05 0.54 -0.75 4.32 4.18 2k1sA9 LYS 9 HB2 0.04 0.11 0.16 -0.04 1.87 2.13 2k1sA9 LYS 9 HB3 0.03 -0.04 0.06 -0.04 1.79 1.80 2k1sA9 LYS 9 HG2 0.03 -0.06 0.01 -0.04 1.46 1.41 2k1sA9 LYS 9 HG3 0.05 0.21 0.09 -0.04 1.46 1.77 2k1sA9 LYS 9 HD2 0.08 0.02 -0.03 -0.04 1.69 1.72 2k1sA9 LYS 9 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 2k1sA9 LYS 9 HE2 0.09 -0.02 -0.03 -0.04 2.99 2.98 2k1sA9 LYS 9 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 2k1sA9 LEU 10 H 0.01 0.58 -0.15 -0.55 8.37 8.27 2k1sA9 LEU 10 HA 0.01 0.04 0.56 -0.75 4.35 4.20 2k1sA9 LEU 10 HB2 0.00 0.09 0.11 -0.04 1.64 1.80 2k1sA9 LEU 10 HB3 0.00 -0.05 -0.02 -0.04 1.64 1.54 2k1sA9 LEU 10 HG 0.01 0.28 0.01 -0.04 1.64 1.90 2k1sA9 LEU 10 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.74 2k1sA9 LEU 10 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2k1sA9 ARG 11 H 0.01 0.58 -0.21 -0.55 8.46 8.29 2k1sA9 ARG 11 HA 0.00 0.04 0.34 -0.75 4.34 3.98 2k1sA9 ARG 11 HB2 0.00 0.05 0.12 -0.04 1.90 2.03 2k1sA9 ARG 11 HB3 0.01 0.17 0.17 -0.04 1.80 2.11 2k1sA9 ARG 11 HG2 0.00 -0.00 -0.18 -0.04 1.67 1.45 2k1sA9 ARG 11 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 2k1sA9 ARG 11 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 2k1sA9 ARG 11 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2k1sA9 ASP 12 H 0.01 0.27 -0.47 -0.55 8.40 7.66 2k1sA9 ASP 12 HA 0.01 0.01 0.35 -0.75 4.63 4.25 2k1sA9 ASP 12 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 2k1sA9 ASP 12 HB3 0.01 0.15 0.21 -0.04 2.70 3.03 2k1sA9 LYS 13 H 0.01 0.34 -0.24 -0.55 8.42 7.96 2k1sA9 LYS 13 HA 0.00 0.14 0.71 -0.75 4.32 4.42 2k1sA9 LYS 13 HB2 0.00 0.08 0.12 -0.04 1.87 2.03 2k1sA9 LYS 13 HB3 -0.00 -0.05 0.03 -0.04 1.79 1.73 2k1sA9 LYS 13 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 2k1sA9 LYS 13 HG3 0.01 0.01 -0.07 -0.04 1.46 1.36 2k1sA9 LYS 13 HD2 0.01 0.06 -0.01 -0.04 1.69 1.71 2k1sA9 LYS 13 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 2k1sA9 LYS 13 HE2 0.00 -0.00 0.00 -0.04 2.99 2.96 2k1sA9 LYS 13 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 2k1sA9 MET 14 H 0.00 0.69 0.02 -0.55 8.47 8.63 2k1sA9 MET 14 HA -0.00 0.03 0.71 -0.75 4.52 4.51 2k1sA9 MET 14 HB2 0.00 0.16 0.14 -0.04 2.15 2.41 2k1sA9 MET 14 HB3 -0.00 -0.07 0.22 -0.04 2.03 2.13 2k1sA9 MET 14 HG2 -0.00 0.04 0.06 -0.04 2.63 2.68 2k1sA9 MET 14 HG3 -0.00 -0.04 -0.00 -0.04 2.56 2.47 2k1sA9 MET 14 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.04 2k1sA9 ARG 15 H 0.00 0.22 -0.87 -0.55 8.46 7.26 2k1sA9 ARG 15 HA 0.00 0.10 0.45 -0.75 4.34 4.13 2k1sA9 ARG 15 HB2 0.00 0.20 -0.02 -0.04 1.90 2.04 2k1sA9 ARG 15 HB3 0.00 -0.08 -0.02 -0.04 1.80 1.66 2k1sA9 ARG 15 HG2 0.00 -0.09 -0.00 -0.04 1.67 1.54 2k1sA9 ARG 15 HG3 0.00 0.09 0.08 -0.04 1.67 1.80 2k1sA9 ARG 15 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.10 2k1sA9 ARG 15 HD3 0.00 -0.07 0.00 -0.04 3.22 3.11 2k1sA9 GLY 16 H -0.00 0.17 -0.18 -0.55 8.43 7.87 2k1sA9 GLY 16 HA2 -0.00 0.17 0.62 -0.51 4.01 4.29 2k1sA9 GLY 16 HA3 -0.00 0.03 0.31 -0.51 4.01 3.83 2k1sA9 THR 17 H -0.00 0.14 -0.13 -0.55 8.28 7.74 2k1sA9 THR 17 HA -0.01 0.24 0.89 -0.75 4.39 4.75 2k1sA9 THR 17 HB -0.01 0.03 0.01 -0.04 4.32 4.31 2k1sA9 THR 17 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 2k1sA9 GLY 18 H -0.00 0.03 0.03 -0.55 8.43 7.94 2k1sA9 GLY 18 HA2 -0.00 0.03 0.25 -0.51 4.01 3.78 2k1sA9 GLY 18 HA3 -0.01 0.21 0.74 -0.51 4.01 4.45 2k1sA9 VAL 19 H -0.01 -0.05 0.04 -0.55 8.24 7.67 2k1sA9 VAL 19 HA -0.00 0.24 0.70 -0.75 4.13 4.32 2k1sA9 VAL 19 HB -0.01 -0.00 0.12 -0.04 2.12 2.19 2k1sA9 VAL 19 HG13 -0.00 0.00 -0.33 -0.04 0.97 0.60 2k1sA9 VAL 19 HG23 -0.02 -0.00 -0.14 -0.04 0.95 0.75 2k1sA9 SER 20 H 0.00 0.72 0.23 -0.55 8.46 8.87 2k1sA9 SER 20 HA 0.00 0.11 0.65 -0.75 4.49 4.50 2k1sA9 SER 20 HB2 0.01 -0.01 0.29 -0.04 3.95 4.20 2k1sA9 SER 20 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 2k1sA9 VAL 21 H 0.00 0.33 0.18 -0.55 8.24 8.20 2k1sA9 VAL 21 HA 0.00 0.10 0.62 -0.75 4.13 4.10 2k1sA9 VAL 21 HB 0.00 0.01 0.14 -0.04 2.12 2.23 2k1sA9 VAL 21 HG13 0.00 -0.02 -0.19 -0.04 0.97 0.72 2k1sA9 VAL 21 HG23 0.00 0.05 -0.09 -0.04 0.95 0.87 2k1sA9 THR 22 H 0.01 0.81 0.42 -0.55 8.28 8.97 2k1sA9 THR 22 HA 0.00 0.12 0.86 -0.75 4.39 4.61 2k1sA9 THR 22 HB 0.01 -0.03 0.12 -0.04 4.32 4.39 2k1sA9 THR 22 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 2k1sA9 ARG 23 H 0.00 0.18 0.17 -0.55 8.46 8.25 2k1sA9 ARG 23 HA -0.00 0.18 0.90 -0.75 4.34 4.67 2k1sA9 ARG 23 HB2 -0.00 0.01 -0.01 -0.04 1.90 1.85 2k1sA9 ARG 23 HB3 -0.00 -0.02 0.14 -0.04 1.80 1.87 2k1sA9 ARG 23 HG2 -0.00 -0.03 -0.09 -0.04 1.67 1.51 2k1sA9 ARG 23 HG3 -0.00 -0.08 -0.46 -0.04 1.67 1.09 2k1sA9 ARG 23 HD2 -0.01 0.20 -0.44 -0.04 3.22 2.93 2k1sA9 ARG 23 HD3 -0.01 0.20 -0.12 -0.04 3.22 3.25 2k1sA9 SER 24 H -0.00 0.64 0.22 -0.55 8.46 8.77 2k1sA9 SER 24 HA -0.00 0.13 0.85 -0.75 4.49 4.72 2k1sA9 SER 24 HB2 0.00 0.03 -0.11 -0.04 3.95 3.83 2k1sA9 SER 24 HB3 0.00 0.00 0.09 -0.04 3.93 3.99 2k1sA9 GLY 25 H -0.00 0.17 0.05 -0.55 8.43 8.10 2k1sA9 GLY 25 HA2 -0.00 0.04 0.37 -0.51 4.01 3.91 2k1sA9 GLY 25 HA3 -0.01 0.01 0.45 -0.51 4.01 3.95 2k1sA9 ASP 26 H -0.01 0.19 0.30 -0.55 8.40 8.34 2k1sA9 ASP 26 HA -0.02 0.17 0.85 -0.75 4.63 4.88 2k1sA9 ASP 26 HB2 -0.02 -0.02 -0.05 -0.04 2.71 2.58 2k1sA9 ASP 26 HB3 -0.02 0.02 0.13 -0.04 2.70 2.79 2k1sA9 ASN 27 H -0.01 0.49 0.04 -0.55 8.53 8.51 2k1sA9 ASN 27 HA -0.02 0.20 0.93 -0.75 4.76 5.12 2k1sA9 ASN 27 HB2 -0.00 0.14 0.01 -0.04 2.88 2.98 2k1sA9 ASN 27 HB3 -0.01 -0.04 -0.02 -0.04 2.79 2.67 2k1sA9 ASN 27 HD21 -0.01 -0.14 0.01 -0.04 7.03 6.85 2k1sA9 ASN 27 HD22 -0.00 -0.05 -0.02 -0.04 7.74 7.63 2k1sA9 ILE 28 H -0.00 0.76 0.33 -0.55 8.25 8.78 2k1sA9 ILE 28 HA -0.00 0.16 0.95 -0.75 4.18 4.53 2k1sA9 ILE 28 HB 0.00 0.01 0.15 -0.04 1.89 2.01 2k1sA9 ILE 28 HG12 -0.01 0.01 -0.19 -0.04 1.49 1.26 2k1sA9 ILE 28 HG13 -0.01 -0.03 -0.13 -0.04 1.21 1.00 2k1sA9 ILE 28 HG23 0.00 -0.00 -0.24 -0.04 0.93 0.65 2k1sA9 ILE 28 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.75 2k1sA9 ILE 29 H 0.01 0.83 0.36 -0.55 8.25 8.90 2k1sA9 ILE 29 HA 0.02 0.19 1.03 -0.75 4.18 4.67 2k1sA9 ILE 29 HB 0.01 0.00 0.17 -0.04 1.89 2.04 2k1sA9 ILE 29 HG12 0.02 -0.01 -0.09 -0.04 1.49 1.36 2k1sA9 ILE 29 HG13 0.02 0.00 -0.20 -0.04 1.21 0.99 2k1sA9 ILE 29 HG23 0.03 -0.01 -0.26 -0.04 0.93 0.65 2k1sA9 ILE 29 HD13 0.01 -0.02 -0.14 -0.04 0.88 0.69 2k1sA9 LEU 30 H 0.02 0.85 0.27 -0.55 8.37 8.96 2k1sA9 LEU 30 HA 0.01 0.13 0.77 -0.75 4.35 4.51 2k1sA9 LEU 30 HB2 0.01 0.02 0.26 -0.04 1.64 1.89 2k1sA9 LEU 30 HB3 0.00 -0.03 -0.03 -0.04 1.64 1.54 2k1sA9 LEU 30 HG 0.00 -0.01 -0.12 -0.04 1.64 1.48 2k1sA9 LEU 30 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 2k1sA9 LEU 30 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 2k1sA9 ASN 31 H 0.01 0.75 0.17 -0.55 8.53 8.92 2k1sA9 ASN 31 HA 0.04 0.11 0.73 -0.75 4.76 4.88 2k1sA9 ASN 31 HB2 0.01 -0.02 0.32 -0.04 2.88 3.16 2k1sA9 ASN 31 HB3 0.02 -0.01 0.06 -0.04 2.79 2.83 2k1sA9 ASN 31 HD21 0.03 0.02 -0.05 -0.04 7.03 6.99 2k1sA9 ASN 31 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.63 2k1sA9 MET 32 H 0.03 0.69 0.24 -0.55 8.47 8.88 2k1sA9 MET 32 HA 0.00 0.27 0.99 -0.75 4.52 5.03 2k1sA9 MET 32 HB2 -0.01 -0.05 -0.13 -0.04 2.15 1.92 2k1sA9 MET 32 HB3 -0.01 0.01 0.14 -0.04 2.03 2.13 2k1sA9 MET 32 HG2 -0.05 -0.00 -0.32 -0.04 2.63 2.22 2k1sA9 MET 32 HG3 -0.03 0.02 -0.21 -0.04 2.56 2.30 2k1sA9 MET 32 HE3 -0.10 -0.00 -0.23 -0.04 2.10 1.73 2k1sA9 PRO 33 HA 0.05 0.09 0.69 -0.51 4.44 4.76 2k1sA9 PRO 33 HB2 0.02 -0.14 0.15 -0.04 2.28 2.28 2k1sA9 PRO 33 HB3 0.03 0.20 0.19 -0.04 2.02 2.40 2k1sA9 PRO 33 HG2 0.01 0.04 0.14 -0.04 2.03 2.18 2k1sA9 PRO 33 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 2k1sA9 PRO 33 HD2 0.00 0.20 0.30 -0.04 3.68 4.14 2k1sA9 PRO 33 HD3 0.01 0.35 0.17 -0.04 3.65 4.14 2k1sA9 ASN 34 H 0.09 0.36 0.28 -0.55 8.53 8.71 2k1sA9 ASN 34 HA 0.07 0.04 0.26 -0.75 4.76 4.38 2k1sA9 ASN 34 HB2 0.53 -0.05 0.05 -0.04 2.88 3.36 2k1sA9 ASN 34 HB3 0.22 0.04 0.00 -0.04 2.79 3.01 2k1sA9 ASN 34 HD21 0.07 0.00 -0.05 -0.04 7.03 7.02 2k1sA9 ASN 34 HD22 0.10 -0.06 -0.06 -0.04 7.74 7.68 2k1sA9 ASN 35 H 0.06 0.07 -0.67 -0.55 8.53 7.45 2k1sA9 ASN 35 HA 0.07 0.15 0.40 -0.75 4.76 4.63 2k1sA9 ASN 35 HB2 0.04 -0.01 0.09 -0.04 2.88 2.96 2k1sA9 ASN 35 HB3 0.03 0.02 0.01 -0.04 2.79 2.80 2k1sA9 ASN 35 HD21 0.03 0.11 0.12 -0.04 7.03 7.25 2k1sA9 ASN 35 HD22 0.03 -0.05 0.05 -0.04 7.74 7.72 2k1sA9 VAL 36 H 0.00 0.45 -0.13 -0.55 8.24 8.01 2k1sA9 VAL 36 HA -0.01 0.17 0.64 -0.75 4.13 4.17 2k1sA9 VAL 36 HB -0.02 0.01 0.06 -0.04 2.12 2.13 2k1sA9 VAL 36 HG13 -0.00 -0.02 0.00 -0.04 0.97 0.92 2k1sA9 VAL 36 HG23 -0.03 0.05 -0.13 -0.04 0.95 0.80 2k1sA9 THR 37 H -0.09 0.10 -0.38 -0.55 8.28 7.36 2k1sA9 THR 37 HA -0.25 0.06 0.55 -0.75 4.39 3.99 2k1sA9 THR 37 HB -0.90 0.00 0.01 -0.04 4.32 3.39 2k1sA9 THR 37 HG23 -0.63 -0.01 -0.12 -0.04 1.22 0.42 2k1sA9 PHE 38 H -0.05 0.58 -0.05 -0.55 8.34 8.26 2k1sA9 PHE 38 HA 0.00 0.16 0.70 -0.75 4.62 4.73 2k1sA9 PHE 38 HB2 0.01 0.16 -0.21 -0.04 3.15 3.07 2k1sA9 PHE 38 HB3 0.00 -0.27 -0.20 -0.04 3.06 2.55 2k1sA9 PHE 38 HD2 0.01 0.07 -0.39 -0.04 7.28 6.93 2k1sA9 PHE 38 HE2 0.00 0.04 -0.13 -0.04 7.38 7.25 2k1sA9 PHE 38 HZ -0.00 0.26 -0.03 -0.04 7.32 7.51 2k1sA9 ASP 39 H 0.16 0.64 0.19 -0.55 8.40 8.84 2k1sA9 ASP 39 HA 0.05 0.13 0.44 -0.75 4.63 4.50 2k1sA9 ASP 39 HB2 0.05 0.03 0.05 -0.04 2.71 2.80 2k1sA9 ASP 39 HB3 0.06 -0.25 0.17 -0.04 2.70 2.64 2k1sA9 SER 40 H 0.06 -0.07 0.03 -0.55 8.46 7.94 2k1sA9 SER 40 HA 0.04 0.30 0.84 -0.75 4.49 4.91 2k1sA9 SER 40 HB2 0.01 0.07 0.05 -0.04 3.95 4.04 2k1sA9 SER 40 HB3 0.02 0.08 0.07 -0.04 3.93 4.06 2k1sA9 SER 41 H 0.01 -0.37 0.20 -0.55 8.46 7.75 2k1sA9 SER 41 HA -0.02 0.17 0.32 -0.75 4.49 4.20 2k1sA9 SER 41 HB2 -0.04 -0.00 0.08 -0.04 3.95 3.94 2k1sA9 SER 41 HB3 0.01 0.30 -0.01 -0.04 3.93 4.19 2k1sA9 SER 42 H -0.03 -0.28 0.18 -0.55 8.46 7.79 2k1sA9 SER 42 HA -0.09 0.22 0.40 -0.75 4.49 4.26 2k1sA9 SER 42 HB2 -0.02 -0.00 0.12 -0.04 3.95 4.00 2k1sA9 SER 42 HB3 -0.02 -0.03 0.13 -0.04 3.93 3.97 2k1sA9 ALA 43 H -0.36 0.23 -1.00 -0.55 8.40 6.73 2k1sA9 ALA 43 HA -0.99 0.06 0.10 -0.75 4.34 2.76 2k1sA9 ALA 43 HB3 -0.17 0.08 -0.05 -0.04 1.41 1.23 2k1sA9 THR 44 H 0.02 -0.18 -0.59 -0.55 8.28 6.97 2k1sA9 THR 44 HA 0.08 0.19 0.48 -0.75 4.39 4.39 2k1sA9 THR 44 HB 0.07 -0.23 0.11 -0.04 4.32 4.23 2k1sA9 THR 44 HG23 0.04 0.05 -0.10 -0.04 1.22 1.17 2k1sA9 LEU 45 H 0.12 0.24 0.16 -0.55 8.37 8.34 2k1sA9 LEU 45 HA 0.06 0.17 0.54 -0.75 4.35 4.37 2k1sA9 LEU 45 HB2 0.04 -0.03 0.15 -0.04 1.64 1.76 2k1sA9 LEU 45 HB3 0.00 0.03 -0.04 -0.04 1.64 1.60 2k1sA9 LEU 45 HG 0.15 0.07 0.00 -0.04 1.64 1.83 2k1sA9 LEU 45 HD13 0.04 0.03 -0.03 -0.04 0.93 0.92 2k1sA9 LEU 45 HD23 -0.03 -0.01 -0.23 -0.04 0.89 0.58 2k1sA9 LYS 46 H 0.01 0.30 0.23 -0.55 8.42 8.41 2k1sA9 LYS 46 HA 0.02 0.18 0.69 -0.75 4.32 4.45 2k1sA9 LYS 46 HB2 0.01 -0.00 0.08 -0.04 1.87 1.92 2k1sA9 LYS 46 HB3 0.03 -0.03 0.04 -0.04 1.79 1.79 2k1sA9 LYS 46 HG2 -0.00 0.12 -0.23 -0.04 1.46 1.31 2k1sA9 LYS 46 HG3 -0.02 -0.34 -0.13 -0.04 1.46 0.93 2k1sA9 LYS 46 HD2 0.01 -0.08 -0.05 -0.04 1.69 1.52 2k1sA9 LYS 46 HD3 0.02 -0.03 -0.13 -0.04 1.68 1.51 2k1sA9 LYS 46 HE2 0.00 0.14 -0.68 -0.04 2.99 2.42 2k1sA9 LYS 46 HE3 -0.02 0.02 -0.15 -0.04 2.99 2.80 2k1sA9 PRO 47 HA -0.00 0.10 0.30 -0.51 4.44 4.33 2k1sA9 PRO 47 HB2 -0.00 0.01 0.09 -0.04 2.28 2.34 2k1sA9 PRO 47 HB3 -0.00 0.07 0.08 -0.04 2.02 2.13 2k1sA9 PRO 47 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 2k1sA9 PRO 47 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 2k1sA9 PRO 47 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 2k1sA9 PRO 47 HD3 0.01 0.19 0.23 -0.04 3.65 4.04 2k1sA9 ALA 48 H -0.01 0.12 -0.18 -0.55 8.40 7.78 2k1sA9 ALA 48 HA -0.01 0.07 0.39 -0.75 4.34 4.03 2k1sA9 ALA 48 HB3 -0.01 0.04 0.07 -0.04 1.41 1.46 2k1sA9 GLY 49 H -0.04 0.07 -0.20 -0.55 8.43 7.72 2k1sA9 GLY 49 HA2 -0.08 0.06 0.46 -0.51 4.01 3.94 2k1sA9 GLY 49 HA3 -0.11 0.26 0.41 -0.51 4.01 4.07 2k1sA9 ALA 50 H -0.03 0.71 -0.15 -0.55 8.40 8.38 2k1sA9 ALA 50 HA -0.03 0.02 0.35 -0.75 4.34 3.93 2k1sA9 ALA 50 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 2k1sA9 ASN 51 H -0.02 0.70 -0.10 -0.55 8.53 8.56 2k1sA9 ASN 51 HA -0.01 0.01 0.41 -0.75 4.76 4.42 2k1sA9 ASN 51 HB2 -0.01 0.12 0.15 -0.04 2.88 3.10 2k1sA9 ASN 51 HB3 -0.01 -0.04 0.02 -0.04 2.79 2.72 2k1sA9 ASN 51 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.90 2k1sA9 ASN 51 HD22 -0.00 -0.07 -0.03 -0.04 7.74 7.59 2k1sA9 THR 52 H -0.03 0.47 -0.29 -0.55 8.28 7.88 2k1sA9 THR 52 HA -0.02 0.01 0.43 -0.75 4.39 4.06 2k1sA9 THR 52 HB -0.05 0.16 0.19 -0.04 4.32 4.57 2k1sA9 THR 52 HG23 -0.03 -0.03 -0.14 -0.04 1.22 0.98 2k1sA9 LEU 53 H -0.04 0.75 -0.04 -0.55 8.37 8.49 2k1sA9 LEU 53 HA -0.03 -0.03 0.34 -0.75 4.35 3.88 2k1sA9 LEU 53 HB2 -0.03 0.11 0.10 -0.04 1.64 1.77 2k1sA9 LEU 53 HB3 -0.03 -0.03 -0.02 -0.04 1.64 1.52 2k1sA9 LEU 53 HG -0.09 0.30 0.07 -0.04 1.64 1.88 2k1sA9 LEU 53 HD13 -0.09 -0.02 -0.06 -0.04 0.93 0.72 2k1sA9 LEU 53 HD23 -0.07 -0.03 -0.05 -0.04 0.89 0.70 2k1sA9 THR 54 H -0.02 0.60 -0.28 -0.55 8.28 8.04 2k1sA9 THR 54 HA -0.01 0.04 0.38 -0.75 4.39 4.05 2k1sA9 THR 54 HB -0.01 0.13 0.15 -0.04 4.32 4.55 2k1sA9 THR 54 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 2k1sA9 GLY 55 H -0.01 0.55 -0.21 -0.55 8.43 8.22 2k1sA9 GLY 55 HA2 -0.00 -0.00 0.40 -0.51 4.01 3.90 2k1sA9 GLY 55 HA3 -0.00 0.07 0.32 -0.51 4.01 3.89 2k1sA9 VAL 56 H -0.01 0.55 -0.16 -0.55 8.24 8.07 2k1sA9 VAL 56 HA 0.01 -0.01 0.41 -0.75 4.13 3.78 2k1sA9 VAL 56 HB -0.01 0.14 0.12 -0.04 2.12 2.33 2k1sA9 VAL 56 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.78 2k1sA9 VAL 56 HG23 -0.01 0.07 -0.03 -0.04 0.95 0.94 2k1sA9 ALA 57 H -0.00 0.69 -0.13 -0.55 8.40 8.41 2k1sA9 ALA 57 HA 0.01 -0.03 0.30 -0.75 4.34 3.86 2k1sA9 ALA 57 HB3 -0.00 0.04 0.12 -0.04 1.41 1.52 2k1sA9 MET 58 H 0.00 0.43 -0.41 -0.55 8.47 7.94 2k1sA9 MET 58 HA -0.01 0.06 0.45 -0.75 4.52 4.27 2k1sA9 MET 58 HB2 0.00 0.18 0.21 -0.04 2.15 2.50 2k1sA9 MET 58 HB3 -0.00 -0.07 0.01 -0.04 2.03 1.92 2k1sA9 MET 58 HG2 -0.00 0.43 0.08 -0.04 2.63 3.10 2k1sA9 MET 58 HG3 -0.00 -0.09 -0.00 -0.04 2.56 2.42 2k1sA9 MET 58 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 2k1sA9 VAL 59 H 0.01 0.50 -0.03 -0.55 8.24 8.17 2k1sA9 VAL 59 HA 0.04 0.01 0.31 -0.75 4.13 3.74 2k1sA9 VAL 59 HB 0.04 0.08 0.05 -0.04 2.12 2.24 2k1sA9 VAL 59 HG13 0.08 -0.00 0.02 -0.04 0.97 1.03 2k1sA9 VAL 59 HG23 0.02 0.06 0.01 -0.04 0.95 1.00 2k1sA9 LEU 60 H 0.03 0.52 -0.35 -0.55 8.37 8.02 2k1sA9 LEU 60 HA 0.07 0.02 0.40 -0.75 4.35 4.08 2k1sA9 LEU 60 HB2 0.03 0.13 -0.00 -0.04 1.64 1.75 2k1sA9 LEU 60 HB3 0.02 0.08 0.02 -0.04 1.64 1.71 2k1sA9 LEU 60 HG 0.04 -0.05 -0.07 -0.04 1.64 1.52 2k1sA9 LEU 60 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.73 2k1sA9 LEU 60 HD23 0.03 0.01 -0.22 -0.04 0.89 0.67 2k1sA9 LYS 61 H 0.01 0.58 -0.23 -0.55 8.42 8.22 2k1sA9 LYS 61 HA 0.00 -0.04 0.23 -0.75 4.32 3.76 2k1sA9 LYS 61 HB2 -0.01 0.02 -0.00 -0.04 1.87 1.84 2k1sA9 LYS 61 HB3 -0.02 0.09 0.12 -0.04 1.79 1.94 2k1sA9 LYS 61 HG2 -0.03 -0.07 -0.14 -0.04 1.46 1.17 2k1sA9 LYS 61 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.41 2k1sA9 LYS 61 HD2 -0.02 -0.08 0.03 -0.04 1.69 1.58 2k1sA9 LYS 61 HD3 -0.01 -0.00 -0.30 -0.04 1.68 1.32 2k1sA9 LYS 61 HE2 -0.01 0.08 0.04 -0.04 2.99 3.06 2k1sA9 LYS 61 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.92 2k1sA9 GLU 62 H -0.04 0.34 -0.45 -0.55 8.60 7.90 2k1sA9 GLU 62 HA -0.21 0.01 0.39 -0.75 4.29 3.73 2k1sA9 GLU 62 HB2 -0.19 0.13 0.03 -0.04 2.09 2.02 2k1sA9 GLU 62 HB3 -0.51 -0.10 0.04 -0.04 1.99 1.38 2k1sA9 GLU 62 HG2 -0.06 0.44 0.04 -0.04 2.34 2.72 2k1sA9 GLU 62 HG3 -0.07 -0.11 -0.03 -0.04 2.34 2.08 2k1sA9 TYR 63 H 0.03 0.39 -0.54 -0.55 8.29 7.62 2k1sA9 TYR 63 HA 0.03 0.15 0.83 -0.75 4.56 4.81 2k1sA9 TYR 63 HB2 0.04 0.03 0.15 -0.04 3.06 3.24 2k1sA9 TYR 63 HB3 0.13 -0.10 0.06 -0.04 2.98 3.03 2k1sA9 TYR 63 HD2 -0.09 0.07 -0.01 -0.04 7.15 7.08 2k1sA9 TYR 63 HE2 -0.12 -0.04 -0.05 -0.04 6.85 6.60 2k1sA9 PRO 64 HA 0.05 0.18 0.26 -0.51 4.44 4.42 2k1sA9 PRO 64 HB2 0.03 -0.06 0.13 -0.04 2.28 2.34 2k1sA9 PRO 64 HB3 0.02 0.11 0.13 -0.04 2.02 2.24 2k1sA9 PRO 64 HG2 0.04 -0.04 -0.01 -0.04 2.03 1.97 2k1sA9 PRO 64 HG3 0.01 0.06 0.06 -0.04 2.03 2.11 2k1sA9 PRO 64 HD2 0.08 0.02 0.12 -0.04 3.68 3.85 2k1sA9 PRO 64 HD3 -0.02 0.36 -0.15 -0.04 3.65 3.81 2k1sA9 LYS 65 H 0.14 0.12 -0.54 -0.55 8.42 7.59 2k1sA9 LYS 65 HA 0.06 0.18 0.73 -0.75 4.32 4.54 2k1sA9 LYS 65 HB2 0.02 0.02 0.22 -0.04 1.87 2.09 2k1sA9 LYS 65 HB3 0.05 -0.01 0.06 -0.04 1.79 1.85 2k1sA9 LYS 65 HG2 0.21 0.00 -0.02 -0.04 1.46 1.62 2k1sA9 LYS 65 HG3 0.09 0.04 -0.18 -0.04 1.46 1.37 2k1sA9 LYS 65 HD2 -0.47 -0.02 0.00 -0.04 1.69 1.16 2k1sA9 LYS 65 HD3 -0.18 -0.05 0.06 -0.04 1.68 1.47 2k1sA9 LYS 65 HE2 -0.15 -0.00 0.03 -0.04 2.99 2.83 2k1sA9 LYS 65 HE3 -0.05 0.03 0.06 -0.04 2.99 2.99 2k1sA9 THR 66 H 0.07 0.19 -0.64 -0.55 8.28 7.34 2k1sA9 THR 66 HA 0.02 0.12 0.88 -0.75 4.39 4.65 2k1sA9 THR 66 HB 0.03 -0.03 -0.12 -0.04 4.32 4.16 2k1sA9 THR 66 HG23 0.06 -0.03 -0.13 -0.04 1.22 1.08 2k1sA9 ALA 67 H 0.01 0.95 0.36 -0.55 8.40 9.17 2k1sA9 ALA 67 HA 0.01 0.14 0.76 -0.75 4.34 4.50 2k1sA9 ALA 67 HB3 0.01 -0.04 0.10 -0.04 1.41 1.44 2k1sA9 VAL 68 H 0.01 0.66 0.23 -0.55 8.24 8.59 2k1sA9 VAL 68 HA 0.01 0.12 0.72 -0.75 4.13 4.23 2k1sA9 VAL 68 HB 0.01 -0.09 0.14 -0.04 2.12 2.14 2k1sA9 VAL 68 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.76 2k1sA9 VAL 68 HG23 0.02 0.04 -0.14 -0.04 0.95 0.82 2k1sA9 ASN 69 H 0.01 0.61 0.05 -0.55 8.53 8.65 2k1sA9 ASN 69 HA -0.00 0.09 0.89 -0.75 4.76 4.98 2k1sA9 ASN 69 HB2 0.01 0.02 0.07 -0.04 2.88 2.93 2k1sA9 ASN 69 HB3 0.01 -0.03 0.31 -0.04 2.79 3.04 2k1sA9 ASN 69 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 2k1sA9 ASN 69 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.66 2k1sA9 VAL 70 H -0.01 0.77 0.31 -0.55 8.24 8.76 2k1sA9 VAL 70 HA -0.01 0.18 0.82 -0.75 4.13 4.37 2k1sA9 VAL 70 HB -0.01 -0.06 0.17 -0.04 2.12 2.18 2k1sA9 VAL 70 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 2k1sA9 VAL 70 HG23 0.00 0.03 -0.23 -0.04 0.95 0.71 2k1sA9 ILE 71 H -0.06 0.73 0.25 -0.55 8.25 8.62 2k1sA9 ILE 71 HA -0.19 0.26 1.14 -0.75 4.18 4.64 2k1sA9 ILE 71 HB -0.32 -0.02 0.28 -0.04 1.89 1.79 2k1sA9 ILE 71 HG12 -0.04 0.06 -0.12 -0.04 1.49 1.35 2k1sA9 ILE 71 HG13 -0.02 -0.02 -0.01 -0.04 1.21 1.12 2k1sA9 ILE 71 HG23 -0.59 0.02 0.00 -0.04 0.93 0.32 2k1sA9 ILE 71 HD13 -0.06 0.02 -0.15 -0.04 0.88 0.65 2k1sA9 GLY 72 H -0.15 0.25 0.08 -0.55 8.43 8.06 2k1sA9 GLY 72 HA2 -0.03 0.08 0.90 -0.51 4.01 4.45 2k1sA9 GLY 72 HA3 -0.02 -0.00 0.34 -0.51 4.01 3.82 2k1sA9 TYR 73 H 0.08 0.73 0.48 -0.55 8.29 9.02 2k1sA9 TYR 73 HA 0.02 0.08 0.63 -0.75 4.56 4.53 2k1sA9 TYR 73 HB2 0.03 0.08 0.37 -0.04 3.06 3.50 2k1sA9 TYR 73 HB3 0.02 -0.02 0.16 -0.04 2.98 3.10 2k1sA9 TYR 73 HD2 0.02 0.13 0.09 -0.04 7.15 7.34 2k1sA9 TYR 73 HE2 0.01 -0.07 0.01 -0.04 6.85 6.76 2k1sA9 THR 74 H 0.15 0.24 -0.15 -0.55 8.28 7.96 2k1sA9 THR 74 HA 0.08 0.09 0.61 -0.75 4.39 4.42 2k1sA9 THR 74 HB 0.04 0.10 -0.16 -0.04 4.32 4.26 2k1sA9 THR 74 HG23 0.03 -0.02 0.01 -0.04 1.22 1.19 2k1sA9 ASP 75 H 0.07 0.20 -0.14 -0.55 8.40 7.97 2k1sA9 ASP 75 HA 0.06 0.02 0.47 -0.75 4.63 4.42 2k1sA9 ASP 75 HB2 0.03 0.04 0.04 -0.04 2.71 2.78 2k1sA9 ASP 75 HB3 0.03 0.02 0.11 -0.04 2.70 2.82 2k1sA9 SER 76 H 0.08 0.25 0.18 -0.55 8.46 8.43 2k1sA9 SER 76 HA 0.03 0.07 0.54 -0.75 4.49 4.37 2k1sA9 SER 76 HB2 0.05 0.03 -0.05 -0.04 3.95 3.95 2k1sA9 SER 76 HB3 0.00 -0.16 -0.03 -0.04 3.93 3.70 2k1sA9 THR 77 H 0.01 0.19 0.08 -0.55 8.28 8.01 2k1sA9 THR 77 HA 0.12 0.22 0.72 -0.75 4.39 4.69 2k1sA9 THR 77 HB 0.04 0.01 0.02 -0.04 4.32 4.35 2k1sA9 THR 77 HG23 -0.00 -0.00 -0.05 -0.04 1.22 1.13 2k1sA9 GLY 78 H -0.10 -0.01 -0.45 -0.55 8.43 7.32 2k1sA9 GLY 78 HA2 -0.13 0.23 0.63 -0.51 4.01 4.24 2k1sA9 GLY 78 HA3 -0.10 -0.05 0.32 -0.51 4.01 3.68 2k1sA9 GLY 79 H -0.10 0.15 0.08 -0.55 8.43 8.01 2k1sA9 GLY 79 HA2 -0.13 0.13 0.54 -0.51 4.01 4.04 2k1sA9 GLY 79 HA3 -0.07 0.03 0.39 -0.51 4.01 3.86 2k1sA9 HIS 80 H -0.16 0.33 0.28 -0.55 8.41 8.30 2k1sA9 HIS 80 HA 0.00 0.10 0.20 -0.75 4.63 4.18 2k1sA9 HIS 80 HB2 0.00 -0.02 0.13 -0.04 3.26 3.34 2k1sA9 HIS 80 HB3 0.01 0.05 0.05 -0.04 3.20 3.26 2k1sA9 HIS 80 HD2 0.01 0.01 0.03 -0.04 6.97 6.98 2k1sA9 HIS 80 HE1 0.00 -0.01 0.03 -0.04 7.75 7.74 2k1sA9 ASP 81 H 0.06 0.10 -0.12 -0.55 8.40 7.90 2k1sA9 ASP 81 HA 0.04 0.15 0.46 -0.75 4.63 4.52 2k1sA9 ASP 81 HB2 0.02 0.07 0.04 -0.04 2.71 2.80 2k1sA9 ASP 81 HB3 0.03 0.05 0.09 -0.04 2.70 2.83 2k1sA9 LEU 82 H 0.00 0.09 -0.33 -0.55 8.37 7.59 2k1sA9 LEU 82 HA -0.01 0.10 0.54 -0.75 4.35 4.23 2k1sA9 LEU 82 HB2 -0.02 0.17 0.13 -0.04 1.64 1.87 2k1sA9 LEU 82 HB3 -0.02 0.01 0.04 -0.04 1.64 1.63 2k1sA9 LEU 82 HG -0.01 -0.09 0.03 -0.04 1.64 1.53 2k1sA9 LEU 82 HD13 -0.02 0.00 0.04 -0.04 0.93 0.91 2k1sA9 LEU 82 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 2k1sA9 ASN 83 H 0.02 0.42 -0.15 -0.55 8.53 8.26 2k1sA9 ASN 83 HA 0.01 0.03 0.42 -0.75 4.76 4.46 2k1sA9 ASN 83 HB2 0.09 0.13 0.16 -0.04 2.88 3.22 2k1sA9 ASN 83 HB3 0.06 0.05 0.03 -0.04 2.79 2.89 2k1sA9 ASN 83 HD21 -0.00 -0.02 -0.10 -0.04 7.03 6.87 2k1sA9 ASN 83 HD22 -0.02 -0.12 -0.14 -0.04 7.74 7.42 2k1sA9 MET 84 H 0.04 0.75 -0.07 -0.55 8.47 8.63 2k1sA9 MET 84 HA 0.01 0.00 0.32 -0.75 4.52 4.10 2k1sA9 MET 84 HB2 0.02 0.04 0.18 -0.04 2.15 2.35 2k1sA9 MET 84 HB3 0.01 0.01 0.00 -0.04 2.03 2.01 2k1sA9 MET 84 HG2 0.02 -0.05 -0.00 -0.04 2.63 2.56 2k1sA9 MET 84 HG3 0.01 0.10 0.03 -0.04 2.56 2.66 2k1sA9 MET 84 HE3 -0.00 0.02 -0.02 -0.04 2.10 2.05 2k1sA9 ARG 85 H 0.00 0.31 -0.43 -0.55 8.46 7.79 2k1sA9 ARG 85 HA -0.01 0.06 0.55 -0.75 4.34 4.19 2k1sA9 ARG 85 HB2 -0.01 0.13 0.22 -0.04 1.90 2.19 2k1sA9 ARG 85 HB3 -0.02 -0.04 0.05 -0.04 1.80 1.75 2k1sA9 ARG 85 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.64 2k1sA9 ARG 85 HG3 -0.00 0.47 0.21 -0.04 1.67 2.30 2k1sA9 ARG 85 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.11 2k1sA9 ARG 85 HD3 -0.01 -0.05 0.03 -0.04 3.22 3.15 2k1sA9 LEU 86 H -0.02 0.67 0.02 -0.55 8.37 8.49 2k1sA9 LEU 86 HA -0.06 0.01 0.43 -0.75 4.35 3.97 2k1sA9 LEU 86 HB2 -0.03 0.09 0.20 -0.04 1.64 1.86 2k1sA9 LEU 86 HB3 -0.06 0.02 -0.05 -0.04 1.64 1.51 2k1sA9 LEU 86 HG -0.05 -0.02 -0.01 -0.04 1.64 1.52 2k1sA9 LEU 86 HD13 -0.09 0.01 0.03 -0.04 0.93 0.83 2k1sA9 LEU 86 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 2k1sA9 SER 87 H -0.02 0.75 -0.18 -0.55 8.46 8.46 2k1sA9 SER 87 HA -0.03 0.07 0.41 -0.75 4.49 4.19 2k1sA9 SER 87 HB2 0.00 0.07 0.12 -0.04 3.95 4.10 2k1sA9 SER 87 HB3 -0.01 0.16 0.10 -0.04 3.93 4.13 2k1sA9 GLN 88 H -0.03 0.56 -0.19 -0.55 8.47 8.27 2k1sA9 GLN 88 HA -0.03 -0.05 0.47 -0.75 4.36 4.00 2k1sA9 GLN 88 HB2 -0.02 0.13 0.26 -0.04 2.15 2.48 2k1sA9 GLN 88 HB3 -0.02 0.10 0.22 -0.04 2.02 2.28 2k1sA9 GLN 88 HG2 -0.01 0.01 0.05 -0.04 2.40 2.40 2k1sA9 GLN 88 HG3 -0.01 -0.04 -0.07 -0.04 2.39 2.22 2k1sA9 GLN 88 HE21 -0.01 -0.05 0.04 -0.04 6.97 6.91 2k1sA9 GLN 88 HE22 -0.01 0.52 0.09 -0.04 7.69 8.24 2k1sA9 GLN 89 H -0.04 0.73 -0.06 -0.55 8.47 8.55 2k1sA9 GLN 89 HA -0.03 -0.00 0.39 -0.75 4.36 3.97 2k1sA9 GLN 89 HB2 -0.08 0.11 0.22 -0.04 2.15 2.35 2k1sA9 GLN 89 HB3 -0.08 -0.03 -0.02 -0.04 2.02 1.84 2k1sA9 GLN 89 HG2 -0.03 0.13 0.06 -0.04 2.40 2.51 2k1sA9 GLN 89 HG3 -0.05 -0.07 -0.06 -0.04 2.39 2.17 2k1sA9 GLN 89 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 2k1sA9 GLN 89 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.62 2k1sA9 ARG 90 H -0.10 0.71 -0.17 -0.55 8.46 8.35 2k1sA9 ARG 90 HA -0.23 -0.01 0.33 -0.75 4.34 3.68 2k1sA9 ARG 90 HB2 -0.07 0.13 0.12 -0.04 1.90 2.03 2k1sA9 ARG 90 HB3 -0.08 -0.06 -0.03 -0.04 1.80 1.58 2k1sA9 ARG 90 HG2 -0.91 -0.16 -0.01 -0.04 1.67 0.54 2k1sA9 ARG 90 HG3 -0.27 0.25 0.08 -0.04 1.67 1.69 2k1sA9 ARG 90 HD2 -0.10 0.03 -0.14 -0.04 3.22 2.97 2k1sA9 ARG 90 HD3 -0.24 -0.06 -0.06 -0.04 3.22 2.82 2k1sA9 ALA 91 H 0.00 0.58 -0.12 -0.55 8.40 8.32 2k1sA9 ALA 91 HA 0.07 0.01 0.39 -0.75 4.34 4.05 2k1sA9 ALA 91 HB3 -0.02 0.02 0.06 -0.04 1.41 1.42 2k1sA9 ASP 92 H 0.01 0.74 -0.13 -0.55 8.40 8.47 2k1sA9 ASP 92 HA 0.01 0.00 0.43 -0.75 4.63 4.33 2k1sA9 ASP 92 HB2 -0.00 0.04 0.11 -0.04 2.71 2.82 2k1sA9 ASP 92 HB3 0.01 0.09 0.12 -0.04 2.70 2.87 2k1sA9 SER 93 H 0.06 0.59 -0.18 -0.55 8.46 8.38 2k1sA9 SER 93 HA 0.06 0.00 0.46 -0.75 4.49 4.25 2k1sA9 SER 93 HB2 0.25 0.08 0.13 -0.04 3.95 4.37 2k1sA9 SER 93 HB3 0.17 -0.03 0.06 -0.04 3.93 4.09 2k1sA9 VAL 94 H 0.13 0.41 -0.33 -0.55 8.24 7.90 2k1sA9 VAL 94 HA 0.02 0.04 0.45 -0.75 4.13 3.89 2k1sA9 VAL 94 HB 0.05 0.16 0.12 -0.04 2.12 2.41 2k1sA9 VAL 94 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 2k1sA9 VAL 94 HG23 0.06 0.08 -0.00 -0.04 0.95 1.05 2k1sA9 ALA 95 H 0.03 0.47 -0.15 -0.55 8.40 8.20 2k1sA9 ALA 95 HA 0.01 0.03 0.36 -0.75 4.34 3.99 2k1sA9 ALA 95 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2k1sA9 SER 96 H 0.02 0.78 -0.00 -0.55 8.46 8.71 2k1sA9 SER 96 HA 0.01 -0.00 0.37 -0.75 4.49 4.12 2k1sA9 SER 96 HB2 0.01 -0.03 0.01 -0.04 3.95 3.90 2k1sA9 SER 96 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 2k1sA9 ALA 97 H 0.02 0.41 -0.46 -0.55 8.40 7.83 2k1sA9 ALA 97 HA 0.01 -0.01 0.45 -0.75 4.34 4.04 2k1sA9 ALA 97 HB3 0.01 0.06 0.10 -0.04 1.41 1.53 2k1sA9 LEU 98 H 0.01 0.53 -0.17 -0.55 8.37 8.19 2k1sA9 LEU 98 HA -0.00 0.04 0.38 -0.75 4.35 4.01 2k1sA9 LEU 98 HB2 0.01 0.13 0.15 -0.04 1.64 1.89 2k1sA9 LEU 98 HB3 0.00 -0.06 0.00 -0.04 1.64 1.54 2k1sA9 LEU 98 HG 0.00 0.42 0.09 -0.04 1.64 2.11 2k1sA9 LEU 98 HD13 0.00 -0.04 -0.11 -0.04 0.93 0.74 2k1sA9 LEU 98 HD23 -0.00 -0.04 -0.04 -0.04 0.89 0.76 2k1sA9 ILE 99 H 0.01 0.69 -0.06 -0.55 8.25 8.34 2k1sA9 ILE 99 HA 0.00 0.04 0.45 -0.75 4.18 3.93 2k1sA9 ILE 99 HB 0.01 0.11 0.13 -0.04 1.89 2.09 2k1sA9 ILE 99 HG12 0.00 0.08 -0.03 -0.04 1.49 1.51 2k1sA9 ILE 99 HG13 0.01 0.34 -0.02 -0.04 1.21 1.49 2k1sA9 ILE 99 HG23 0.00 0.01 -0.00 -0.04 0.93 0.90 2k1sA9 ILE 99 HD13 0.00 -0.05 -0.07 -0.04 0.88 0.73 2k1sA9 THR 100 H 0.00 0.41 -0.58 -0.55 8.28 7.56 2k1sA9 THR 100 HA 0.00 -0.02 0.32 -0.75 4.39 3.94 2k1sA9 THR 100 HB 0.00 0.24 0.10 -0.04 4.32 4.63 2k1sA9 THR 100 HG23 0.00 -0.04 0.04 -0.04 1.22 1.18 2k1sA9 GLN 101 H 0.00 0.51 -0.46 -0.55 8.47 7.97 2k1sA9 GLN 101 HA -0.00 0.10 0.71 -0.75 4.36 4.42 2k1sA9 GLN 101 HB2 -0.00 0.16 0.05 -0.04 2.15 2.32 2k1sA9 GLN 101 HB3 -0.01 -0.03 -0.00 -0.04 2.02 1.95 2k1sA9 GLN 101 HG2 -0.00 0.03 0.01 -0.04 2.40 2.39 2k1sA9 GLN 101 HG3 -0.00 -0.04 -0.00 -0.04 2.39 2.31 2k1sA9 GLN 101 HE21 -0.00 0.14 0.15 -0.04 6.97 7.22 2k1sA9 GLN 101 HE22 -0.00 0.46 0.09 -0.04 7.69 8.19 2k1sA9 GLY 102 H -0.00 0.45 -0.26 -0.55 8.43 8.08 2k1sA9 GLY 102 HA2 -0.00 -0.00 0.26 -0.51 4.01 3.76 2k1sA9 GLY 102 HA3 -0.00 0.15 0.86 -0.51 4.01 4.50 2k1sA9 VAL 103 H 0.00 0.15 0.14 -0.55 8.24 7.98 2k1sA9 VAL 103 HA 0.00 0.16 0.85 -0.75 4.13 4.40 2k1sA9 VAL 103 HB 0.00 -0.08 -0.23 -0.04 2.12 1.77 2k1sA9 VAL 103 HG13 0.01 0.03 -0.19 -0.04 0.97 0.78 2k1sA9 VAL 103 HG23 0.00 0.01 -0.15 -0.04 0.95 0.77 2k1sA9 ASP 104 H 0.01 0.21 0.14 -0.55 8.40 8.21 2k1sA9 ASP 104 HA 0.00 0.06 0.53 -0.75 4.63 4.47 2k1sA9 ASP 104 HB2 0.01 0.09 0.12 -0.04 2.71 2.89 2k1sA9 ASP 104 HB3 0.01 0.09 0.18 -0.04 2.70 2.94 2k1sA9 ALA 105 H 0.00 0.16 0.21 -0.55 8.40 8.23 2k1sA9 ALA 105 HA 0.00 0.18 0.43 -0.75 4.34 4.20 2k1sA9 ALA 105 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2k1sA9 SER 106 H -0.00 0.04 -0.29 -0.55 8.46 7.67 2k1sA9 SER 106 HA -0.01 0.13 0.42 -0.75 4.49 4.27 2k1sA9 SER 106 HB2 -0.00 0.04 -0.00 -0.04 3.95 3.94 2k1sA9 SER 106 HB3 -0.02 0.04 0.06 -0.04 3.93 3.96 2k1sA9 ARG 107 H 0.00 0.15 -0.29 -0.55 8.46 7.78 2k1sA9 ARG 107 HA -0.01 0.16 0.69 -0.75 4.34 4.42 2k1sA9 ARG 107 HB2 0.01 -0.01 0.21 -0.04 1.90 2.07 2k1sA9 ARG 107 HB3 0.01 -0.02 0.03 -0.04 1.80 1.78 2k1sA9 ARG 107 HG2 0.01 0.06 -0.06 -0.04 1.67 1.63 2k1sA9 ARG 107 HG3 0.02 0.20 0.07 -0.04 1.67 1.92 2k1sA9 ARG 107 HD2 0.01 -0.27 -0.01 -0.04 3.22 2.91 2k1sA9 ARG 107 HD3 0.02 -0.01 0.09 -0.04 3.22 3.28 2k1sA9 ILE 108 H -0.00 0.23 -0.69 -0.55 8.25 7.24 2k1sA9 ILE 108 HA 0.00 0.29 0.91 -0.75 4.18 4.63 2k1sA9 ILE 108 HB -0.00 0.06 0.19 -0.04 1.89 2.09 2k1sA9 ILE 108 HG12 0.01 0.01 -0.09 -0.04 1.49 1.38 2k1sA9 ILE 108 HG13 0.00 0.04 -0.04 -0.04 1.21 1.18 2k1sA9 ILE 108 HG23 0.00 -0.03 -0.14 -0.04 0.93 0.72 2k1sA9 ILE 108 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.67 2k1sA9 ARG 109 H -0.00 0.75 0.28 -0.55 8.46 8.94 2k1sA9 ARG 109 HA -0.01 0.16 0.90 -0.75 4.34 4.64 2k1sA9 ARG 109 HB2 -0.00 -0.01 0.17 -0.04 1.90 2.00 2k1sA9 ARG 109 HB3 -0.01 -0.04 -0.01 -0.04 1.80 1.69 2k1sA9 ARG 109 HG2 -0.01 0.07 -0.27 -0.04 1.67 1.42 2k1sA9 ARG 109 HG3 -0.00 -0.02 -0.08 -0.04 1.67 1.53 2k1sA9 ARG 109 HD2 -0.01 -0.00 -0.06 -0.04 3.22 3.12 2k1sA9 ARG 109 HD3 -0.00 -0.05 -0.06 -0.04 3.22 3.06 2k1sA9 THR 110 H -0.01 0.26 0.06 -0.55 8.28 8.05 2k1sA9 THR 110 HA -0.02 0.32 0.98 -0.75 4.39 4.92 2k1sA9 THR 110 HB -0.01 -0.05 -0.05 -0.04 4.32 4.17 2k1sA9 THR 110 HG23 0.00 0.01 -0.14 -0.04 1.22 1.05 2k1sA9 GLN 111 H -0.05 0.63 0.20 -0.55 8.47 8.71 2k1sA9 GLN 111 HA -0.03 0.17 0.99 -0.75 4.36 4.74 2k1sA9 GLN 111 HB2 -0.06 0.01 0.10 -0.04 2.15 2.15 2k1sA9 GLN 111 HB3 -0.04 -0.01 -0.06 -0.04 2.02 1.87 2k1sA9 GLN 111 HG2 -0.02 0.07 -0.18 -0.04 2.40 2.22 2k1sA9 GLN 111 HG3 -0.02 -0.02 -0.40 -0.04 2.39 1.91 2k1sA9 GLN 111 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.87 2k1sA9 GLN 111 HE22 -0.00 -0.00 -0.06 -0.04 7.69 7.58 2k1sA9 GLY 112 H -0.03 0.24 0.04 -0.55 8.43 8.13 2k1sA9 GLY 112 HA2 -0.08 0.16 0.72 -0.51 4.01 4.30 2k1sA9 GLY 112 HA3 -0.04 0.03 0.17 -0.51 4.01 3.67 2k1sA9 LEU 113 H -0.11 0.34 0.07 -0.55 8.37 8.13 2k1sA9 LEU 113 HA -0.00 0.20 0.73 -0.75 4.35 4.52 2k1sA9 LEU 113 HB2 0.00 0.05 -0.05 -0.04 1.64 1.61 2k1sA9 LEU 113 HB3 0.04 -0.04 0.06 -0.04 1.64 1.67 2k1sA9 LEU 113 HG -0.05 0.03 -0.29 -0.04 1.64 1.29 2k1sA9 LEU 113 HD13 0.02 0.01 -0.07 -0.04 0.93 0.85 2k1sA9 LEU 113 HD23 -0.00 0.03 -0.16 -0.04 0.89 0.71 2k1sA9 GLY 114 H -0.01 0.09 -0.08 -0.55 8.43 7.88 2k1sA9 GLY 114 HA2 0.06 0.06 0.34 -0.51 4.01 3.95 2k1sA9 GLY 114 HA3 0.06 0.12 0.35 -0.51 4.01 4.03 2k1sA9 PRO 115 HA 0.10 0.13 0.43 -0.51 4.44 4.59 2k1sA9 PRO 115 HB2 0.04 0.03 0.14 -0.04 2.28 2.45 2k1sA9 PRO 115 HB3 0.07 -0.11 0.06 -0.04 2.02 2.00 2k1sA9 PRO 115 HG2 0.01 0.06 0.01 -0.04 2.03 2.07 2k1sA9 PRO 115 HG3 0.14 0.05 0.18 -0.04 2.03 2.36 2k1sA9 PRO 115 HD2 0.04 0.20 0.19 -0.04 3.68 4.07 2k1sA9 PRO 115 HD3 0.10 0.09 0.22 -0.04 3.65 4.01 2k1sA9 ALA 116 H 0.12 0.28 -0.69 -0.55 8.40 7.56 2k1sA9 ALA 116 HA 0.00 0.03 0.29 -0.75 4.34 3.91 2k1sA9 ALA 116 HB3 0.06 0.03 0.04 -0.04 1.41 1.50 2k1sA9 ASN 117 H 0.13 0.08 -0.41 -0.55 8.53 7.79 2k1sA9 ASN 117 HA -0.02 0.25 0.88 -0.75 4.76 5.12 2k1sA9 ASN 117 HB2 -0.13 -0.02 0.09 -0.04 2.88 2.78 2k1sA9 ASN 117 HB3 -0.11 0.02 -0.03 -0.04 2.79 2.63 2k1sA9 ASN 117 HD21 0.45 0.01 -0.04 -0.04 7.03 7.40 2k1sA9 ASN 117 HD22 0.16 -0.00 -0.08 -0.04 7.74 7.77 2k1sA9 PRO 118 HA -0.10 0.02 0.50 -0.51 4.44 4.36 2k1sA9 PRO 118 HB2 -0.04 0.01 0.11 -0.04 2.28 2.32 2k1sA9 PRO 118 HB3 -0.03 -0.03 0.08 -0.04 2.02 2.00 2k1sA9 PRO 118 HG2 -0.03 -0.03 0.06 -0.04 2.03 2.00 2k1sA9 PRO 118 HG3 -0.03 0.15 -0.00 -0.04 2.03 2.11 2k1sA9 PRO 118 HD2 -0.04 0.05 0.11 -0.04 3.68 3.77 2k1sA9 PRO 118 HD3 -0.03 0.47 -0.15 -0.04 3.65 3.90 2k1sA9 ILE 119 H -0.16 0.26 0.20 -0.55 8.25 8.01 2k1sA9 ILE 119 HA -0.08 0.09 0.44 -0.75 4.18 3.88 2k1sA9 ILE 119 HB -0.15 0.05 0.06 -0.04 1.89 1.81 2k1sA9 ILE 119 HG12 -0.04 -0.05 -0.13 -0.04 1.49 1.23 2k1sA9 ILE 119 HG13 -0.05 -0.02 0.05 -0.04 1.21 1.15 2k1sA9 ILE 119 HG23 -0.09 0.02 -0.09 -0.04 0.93 0.72 2k1sA9 ILE 119 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.77 2k1sA9 ALA 120 H -0.06 0.09 -0.20 -0.55 8.40 7.69 2k1sA9 ALA 120 HA -0.03 0.23 0.78 -0.75 4.34 4.57 2k1sA9 ALA 120 HB3 -0.02 0.01 -0.08 -0.04 1.41 1.28 2k1sA9 SER 121 H -0.01 0.14 0.08 -0.55 8.46 8.12 2k1sA9 SER 121 HA -0.01 0.13 0.50 -0.75 4.49 4.35 2k1sA9 SER 121 HB2 -0.01 -0.06 0.18 -0.04 3.95 4.02 2k1sA9 SER 121 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.96 2k1sA9 ASN 122 H -0.01 0.27 0.21 -0.55 8.53 8.45 2k1sA9 ASN 122 HA -0.00 0.06 0.12 -0.75 4.76 4.18 2k1sA9 ASN 122 HB2 0.01 -0.00 -0.00 -0.04 2.88 2.84 2k1sA9 ASN 122 HB3 0.01 -0.00 0.04 -0.04 2.79 2.79 2k1sA9 ASN 122 HD21 0.01 -0.07 -0.02 -0.04 7.03 6.90 2k1sA9 ASN 122 HD22 -0.01 0.08 0.01 -0.04 7.74 7.77 2k1sA9 SER 123 H -0.00 -0.04 -0.61 -0.55 8.46 7.27 2k1sA9 SER 123 HA 0.01 0.09 0.31 -0.75 4.49 4.14 2k1sA9 SER 123 HB2 0.00 -0.03 -0.01 -0.04 3.95 3.87 2k1sA9 SER 123 HB3 0.00 0.04 0.03 -0.04 3.93 3.96 2k1sA9 THR 124 H 0.00 0.24 -0.21 -0.55 8.28 7.76 2k1sA9 THR 124 HA 0.00 0.21 0.58 -0.75 4.39 4.43 2k1sA9 THR 124 HB 0.00 -0.16 0.16 -0.04 4.32 4.27 2k1sA9 THR 124 HG23 -0.00 0.03 -0.01 -0.04 1.22 1.21 2k1sA9 ALA 125 H 0.00 0.17 0.19 -0.55 8.40 8.21 2k1sA9 ALA 125 HA 0.01 0.21 0.55 -0.75 4.34 4.35 2k1sA9 ALA 125 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 2k1sA9 GLU 126 H 0.00 0.07 0.01 -0.55 8.60 8.14 2k1sA9 GLU 126 HA 0.00 0.16 0.50 -0.75 4.29 4.20 2k1sA9 GLU 126 HB2 0.00 0.09 -0.01 -0.04 2.09 2.13 2k1sA9 GLU 126 HB3 0.00 0.07 0.08 -0.04 1.99 2.10 2k1sA9 GLU 126 HG2 -0.00 -0.14 -0.00 -0.04 2.34 2.15 2k1sA9 GLU 126 HG3 -0.00 0.10 -0.02 -0.04 2.34 2.38 2k1sA9 GLY 127 H -0.00 -0.03 -0.43 -0.55 8.43 7.43 2k1sA9 GLY 127 HA2 -0.01 0.02 0.28 -0.51 4.01 3.80 2k1sA9 GLY 127 HA3 -0.01 0.41 0.09 -0.51 4.01 3.99 2k1sA9 LYS 128 H 0.00 0.40 -0.33 -0.55 8.42 7.95 2k1sA9 LYS 128 HA 0.01 0.01 0.38 -0.75 4.32 3.97 2k1sA9 LYS 128 HB2 0.01 0.11 0.14 -0.04 1.87 2.09 2k1sA9 LYS 128 HB3 0.02 -0.02 0.00 -0.04 1.79 1.75 2k1sA9 LYS 128 HG2 0.01 -0.11 0.01 -0.04 1.46 1.34 2k1sA9 LYS 128 HG3 0.01 0.33 0.06 -0.04 1.46 1.82 2k1sA9 LYS 128 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2k1sA9 LYS 128 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.58 2k1sA9 LYS 128 HE2 0.01 -0.09 -0.04 -0.04 2.99 2.83 2k1sA9 LYS 128 HE3 0.02 -0.09 -0.06 -0.04 2.99 2.82 2k1sA9 ALA 129 H 0.01 0.41 -0.28 -0.55 8.40 7.98 2k1sA9 ALA 129 HA 0.02 0.05 0.40 -0.75 4.34 4.06 2k1sA9 ALA 129 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2k1sA9 GLN 130 H 0.00 0.59 -0.21 -0.55 8.47 8.30 2k1sA9 GLN 130 HA 0.01 0.08 0.38 -0.75 4.36 4.07 2k1sA9 GLN 130 HB2 -0.00 -0.02 0.04 -0.04 2.15 2.12 2k1sA9 GLN 130 HB3 -0.01 0.01 -0.01 -0.04 2.02 1.97 2k1sA9 GLN 130 HG2 -0.03 -0.01 -0.08 -0.04 2.40 2.25 2k1sA9 GLN 130 HG3 -0.01 0.01 0.03 -0.04 2.39 2.38 2k1sA9 GLN 130 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 2k1sA9 GLN 130 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 2k1sA9 ASN 131 H -0.00 0.18 -0.67 -0.55 8.53 7.50 2k1sA9 ASN 131 HA -0.08 0.09 0.70 -0.75 4.76 4.71 2k1sA9 ASN 131 HB2 -0.03 0.09 0.05 -0.04 2.88 2.95 2k1sA9 ASN 131 HB3 0.00 0.02 0.10 -0.04 2.79 2.86 2k1sA9 ASN 131 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.93 2k1sA9 ASN 131 HD22 -0.01 0.03 -0.07 -0.04 7.74 7.65 2k1sA9 ARG 132 H 0.03 0.51 -0.12 -0.55 8.46 8.32 2k1sA9 ARG 132 HA 0.10 0.08 0.51 -0.75 4.34 4.27 2k1sA9 ARG 132 HB2 0.05 0.07 0.28 -0.04 1.90 2.25 2k1sA9 ARG 132 HB3 0.06 -0.05 0.16 -0.04 1.80 1.93 2k1sA9 ARG 132 HG2 0.05 -0.21 0.10 -0.04 1.67 1.57 2k1sA9 ARG 132 HG3 0.04 0.14 0.10 -0.04 1.67 1.91 2k1sA9 ARG 132 HD2 0.03 0.08 0.02 -0.04 3.22 3.32 2k1sA9 ARG 132 HD3 0.03 -0.02 -0.07 -0.04 3.22 3.12 2k1sA9 ARG 133 H 0.17 0.48 0.20 -0.55 8.46 8.76 2k1sA9 ARG 133 HA 0.10 -0.35 0.85 -0.75 4.34 4.17 2k1sA9 ARG 133 HB2 0.07 0.01 -0.34 -0.04 1.90 1.60 2k1sA9 ARG 133 HB3 0.06 0.10 -0.30 -0.04 1.80 1.62 2k1sA9 ARG 133 HG2 0.07 0.07 -0.42 -0.04 1.67 1.34 2k1sA9 ARG 133 HG3 0.17 -0.06 -0.28 -0.04 1.67 1.46 2k1sA9 ARG 133 HD2 0.05 -0.09 -0.20 -0.04 3.22 2.95 2k1sA9 ARG 133 HD3 0.03 0.03 -0.12 -0.04 3.22 3.11 2k1sA9 VAL 134 H 0.08 0.75 0.31 -0.55 8.24 8.82 2k1sA9 VAL 134 HA 0.06 0.08 1.07 -0.75 4.13 4.59 2k1sA9 VAL 134 HB 0.02 0.08 0.17 -0.04 2.12 2.35 2k1sA9 VAL 134 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.68 2k1sA9 VAL 134 HG23 0.14 -0.03 -0.07 -0.04 0.95 0.95 2k1sA9 GLU 135 H 0.04 0.76 0.31 -0.55 8.60 9.16 2k1sA9 GLU 135 HA 0.07 0.21 0.95 -0.75 4.29 4.77 2k1sA9 GLU 135 HB2 0.26 0.02 0.04 -0.04 2.09 2.36 2k1sA9 GLU 135 HB3 0.18 -0.01 0.28 -0.04 1.99 2.41 2k1sA9 GLU 135 HG2 0.08 -0.04 -0.20 -0.04 2.34 2.14 2k1sA9 GLU 135 HG3 0.08 0.01 -0.13 -0.04 2.34 2.26 2k1sA9 ILE 136 H 0.03 0.63 0.21 -0.55 8.25 8.57 2k1sA9 ILE 136 HA 0.01 0.35 1.00 -0.75 4.18 4.79 2k1sA9 ILE 136 HB 0.01 -0.04 0.23 -0.04 1.89 2.05 2k1sA9 ILE 136 HG12 0.00 -0.02 -0.16 -0.04 1.49 1.27 2k1sA9 ILE 136 HG13 0.01 0.03 -0.18 -0.04 1.21 1.02 2k1sA9 ILE 136 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.68 2k1sA9 ILE 136 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 2k1sA9 THR 137 H 0.02 0.74 0.27 -0.55 8.28 8.76 2k1sA9 THR 137 HA 0.02 0.15 0.93 -0.75 4.39 4.74 2k1sA9 THR 137 HB 0.02 -0.03 0.21 -0.04 4.32 4.48 2k1sA9 THR 137 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 2k1sA9 LEU 138 H 0.01 0.74 0.36 -0.55 8.37 8.94 2k1sA9 LEU 138 HA 0.01 0.46 0.95 -0.75 4.35 5.02 2k1sA9 LEU 138 HB2 0.01 -0.05 0.25 -0.04 1.64 1.81 2k1sA9 LEU 138 HB3 0.01 -0.01 0.02 -0.04 1.64 1.62 2k1sA9 LEU 138 HG 0.01 0.00 -0.10 -0.04 1.64 1.51 2k1sA9 LEU 138 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.82 2k1sA9 LEU 138 HD23 0.02 0.03 -0.16 -0.04 0.89 0.73 2k1sA9 SER 139 H 0.01 0.49 0.35 -0.55 8.46 8.75 2k1sA9 SER 139 HA -0.01 0.17 1.05 -0.75 4.49 4.94 2k1sA9 SER 139 HB2 -0.01 0.08 0.03 -0.04 3.95 4.02 2k1sA9 SER 139 HB3 -0.00 -0.04 -0.09 -0.04 3.93 3.75 2k1sA9 PRO 140 HA -0.07 0.13 0.58 -0.51 4.44 4.57 2k1sA9 PRO 140 HB2 -0.08 -0.02 0.05 -0.04 2.28 2.18 2k1sA9 PRO 140 HB3 -0.18 0.04 0.09 -0.04 2.02 1.93 2k1sA9 PRO 140 HG2 -0.08 0.01 0.15 -0.04 2.03 2.07 2k1sA9 PRO 140 HG3 -0.10 0.01 0.15 -0.04 2.03 2.05 2k1sA9 PRO 140 HD2 -0.03 0.03 0.23 -0.04 3.68 3.87 2k1sA9 PRO 140 HD3 -0.04 0.20 0.38 -0.04 3.65 4.15 2k1sA9 LEU 141 H -0.01 0.72 0.39 -0.55 8.37 8.92 2k1sA9 LEU 141 HA 0.03 -0.01 0.55 -0.75 4.35 4.16 2k1sA9 LEU 141 HB2 0.06 0.03 0.23 -0.04 1.64 1.92 2k1sA9 LEU 141 HB3 0.09 0.00 0.02 -0.04 1.64 1.71 2k1sA9 LEU 141 HG 0.03 0.00 -0.42 -0.04 1.64 1.21 2k1sA9 LEU 141 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 2k1sA9 LEU 141 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2k1sA9 LEU 142 H 0.03 0.17 0.31 -0.55 8.37 8.33 2k1sA9 LEU 142 HA 0.03 0.15 0.82 -0.75 4.35 4.59 2k1sA9 LEU 142 HB2 0.01 -0.02 0.08 -0.04 1.64 1.66 2k1sA9 LEU 142 HB3 -0.00 -0.08 0.10 -0.04 1.64 1.61 2k1sA9 LEU 142 HG -0.02 0.32 -0.04 -0.04 1.64 1.87 2k1sA9 LEU 142 HD13 -0.02 -0.03 0.02 -0.04 0.93 0.86 2k1sA9 LEU 142 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.73 2k1sA9 GLU 143 H 0.03 0.11 0.14 -0.55 8.60 8.33 2k1sA9 GLU 143 HA -0.01 0.06 0.27 -0.75 4.29 3.85 2k1sA9 GLU 143 HB2 -0.06 -0.03 -0.23 -0.04 2.09 1.73 2k1sA9 GLU 143 HB3 -0.18 0.21 0.08 -0.04 1.99 2.05 2k1sA9 GLU 143 HG2 -0.13 -0.07 0.10 -0.04 2.34 2.20 2k1sA9 GLU 143 HG3 -0.11 0.03 0.01 -0.04 2.34 2.23 2k1sA9 HIS 144 H -0.22 0.11 0.03 -0.55 8.41 7.79 2k1sA9 HIS 144 HA -0.06 -0.01 0.35 -0.75 4.63 4.15 2k1sA9 HIS 144 HB2 -0.29 0.33 -0.04 -0.04 3.26 3.22 2k1sA9 HIS 144 HB3 -0.25 -0.04 0.02 -0.04 3.20 2.89 2k1sA9 HIS 144 HD2 -0.06 0.21 -0.16 -0.04 6.97 6.92 2k1sA9 HIS 144 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.65 2k1sA9 HIS 145 H -0.00 0.68 -1.01 -0.55 8.41 7.53 2k1sA9 HIS 145 HA 0.11 0.11 0.89 -0.75 4.63 4.98 2k1sA9 HIS 145 HB2 0.03 0.06 0.11 -0.04 3.26 3.42 2k1sA9 HIS 145 HB3 0.03 -0.06 0.03 -0.04 3.20 3.15 2k1sA9 HIS 145 HD2 0.03 0.15 -0.01 -0.04 6.97 7.10 2k1sA9 HIS 145 HE1 0.03 -0.02 -0.05 -0.04 7.75 7.67 2k1sA9 HIS 146 H 0.29 0.23 -0.04 -0.55 8.41 8.35 2k1sA9 HIS 146 HA 0.08 0.06 0.20 -0.75 4.63 4.22 2k1sA9 HIS 146 HB2 0.06 0.01 -0.01 -0.04 3.26 3.27 2k1sA9 HIS 146 HB3 0.05 0.03 0.03 -0.04 3.20 3.27 2k1sA9 HIS 146 HD2 0.10 -0.20 -0.16 -0.04 6.97 6.67 2k1sA9 HIS 146 HE1 0.08 0.05 0.01 -0.04 7.75 7.84 2k1sA9 HIS 147 H -0.40 -0.01 -0.30 -0.55 8.41 7.16 2k1sA9 HIS 147 HA -0.21 -0.03 0.26 -0.75 4.63 3.90 2k1sA9 HIS 147 HB2 -0.04 -0.00 -0.11 -0.04 3.26 3.07 2k1sA9 HIS 147 HB3 0.01 0.13 -0.09 -0.04 3.20 3.21 2k1sA9 HIS 147 HD2 -0.06 -0.02 -0.03 -0.04 6.97 6.82 2k1sA9 HIS 147 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.65 2k1sA9 HIS 148 H -0.17 0.07 -0.13 -0.55 8.41 7.63 2k1sA9 HIS 148 HA -0.18 0.09 0.36 -0.75 4.63 4.15 2k1sA9 HIS 148 HB2 0.04 0.39 -0.15 -0.04 3.26 3.51 2k1sA9 HIS 148 HB3 0.14 -0.22 -0.03 -0.04 3.20 3.04 2k1sA9 HIS 148 HD2 0.10 -0.05 -0.24 -0.04 6.97 6.74 2k1sA9 HIS 148 HE1 0.02 -0.01 0.02 -0.04 7.75 7.73 2k1sA9 HIS 149 H 0.44 0.12 -0.05 -0.55 8.41 8.37 2k1sA9 HIS 149 HA 0.10 0.17 0.36 -0.75 4.63 4.51 2k1sA9 HIS 149 HB2 0.18 0.14 -0.25 -0.04 3.26 3.28 2k1sA9 HIS 149 HB3 0.14 -0.00 -0.04 -0.04 3.20 3.26 2k1sA9 HIS 149 HD2 0.06 -0.02 0.04 -0.04 6.97 7.01 2k1sA9 HIS 149 HE1 0.03 -0.00 0.01 -0.04 7.75 7.74