============================================================================= 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 -1.073 -24.121 -3.060 -99.200 -91.000 TYR 2 0.840 -2.299 -19.919 3.131 -99.200 -91.000 PHE 38 1.000 -3.388 7.107 -0.916 -99.200 -91.000 TYR 63 0.840 -4.348 -17.111 -0.316 -99.200 -91.000 TYR 73 0.840 8.029 4.622 2.169 -99.200 -91.000 HIS 80 0.900 11.616 19.849 9.986 -99.200 -91.000 HIS 144 0.900 0.492 -9.496 15.624 -99.200 -91.000 HIS 145 0.900 1.366 -16.944 15.804 -99.200 -91.000 HIS 146 0.900 -6.924 -13.019 20.379 -99.200 -91.000 HIS 147 0.900 -7.504 -20.030 17.338 -99.200 -91.000 HIS 148 0.900 -4.021 -23.722 18.898 -99.200 -91.000 HIS 149 0.900 -0.081 -17.599 23.360 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1sA16 TYR 1 HA 0.02 -0.18 0.21 -0.75 4.56 3.86 2k1sA16 TYR 1 HB2 0.04 0.02 0.06 -0.04 3.06 3.14 2k1sA16 TYR 1 HB3 0.07 0.04 -0.03 -0.04 2.98 3.03 2k1sA16 TYR 1 HD2 0.08 0.04 -0.03 -0.04 7.15 7.20 2k1sA16 TYR 1 HE2 0.05 0.04 0.00 -0.04 6.85 6.91 2k1sA16 TYR 2 H -0.72 -0.01 0.06 -0.55 8.29 7.07 2k1sA16 TYR 2 HA -0.35 -0.05 0.40 -0.75 4.56 3.80 2k1sA16 TYR 2 HB2 0.05 0.00 -0.18 -0.04 3.06 2.89 2k1sA16 TYR 2 HB3 -0.02 0.17 0.30 -0.04 2.98 3.39 2k1sA16 TYR 2 HD2 0.04 0.00 -0.06 -0.04 7.15 7.09 2k1sA16 TYR 2 HE2 0.13 -0.00 0.01 -0.04 6.85 6.95 2k1sA16 MET 3 H -0.65 0.17 0.07 -0.55 8.47 7.51 2k1sA16 MET 3 HA -0.23 0.07 0.36 -0.75 4.52 3.96 2k1sA16 MET 3 HB2 0.11 0.00 -0.19 -0.04 2.15 2.03 2k1sA16 MET 3 HB3 0.00 0.22 0.26 -0.04 2.03 2.48 2k1sA16 MET 3 HG2 0.01 0.05 -0.01 -0.04 2.63 2.64 2k1sA16 MET 3 HG3 -0.04 -0.02 -0.11 -0.04 2.56 2.35 2k1sA16 MET 3 HE3 0.00 -0.01 -0.17 -0.04 2.10 1.88 2k1sA16 ASP 4 H -0.11 0.75 -0.65 -0.55 8.40 7.84 2k1sA16 ASP 4 HA -0.08 0.17 0.54 -0.75 4.63 4.49 2k1sA16 ASP 4 HB2 -0.05 0.00 -0.07 -0.04 2.71 2.56 2k1sA16 ASP 4 HB3 -0.03 0.11 0.04 -0.04 2.70 2.77 2k1sA16 VAL 5 H -0.27 0.13 -0.15 -0.55 8.24 7.40 2k1sA16 VAL 5 HA -0.14 0.14 0.41 -0.75 4.13 3.79 2k1sA16 VAL 5 HB -0.36 0.05 0.09 -0.04 2.12 1.86 2k1sA16 VAL 5 HG13 -0.63 -0.00 -0.06 -0.04 0.97 0.24 2k1sA16 VAL 5 HG23 -0.10 0.03 -0.00 -0.04 0.95 0.84 2k1sA16 GLN 6 H -0.46 -0.04 -0.76 -0.55 8.47 6.66 2k1sA16 GLN 6 HA -0.32 0.11 0.40 -0.75 4.36 3.80 2k1sA16 GLN 6 HB2 -1.09 -0.11 0.07 -0.04 2.15 0.97 2k1sA16 GLN 6 HB3 -0.34 0.32 0.07 -0.04 2.02 2.04 2k1sA16 GLN 6 HG2 -0.10 -0.01 -0.27 -0.04 2.40 1.98 2k1sA16 GLN 6 HG3 -0.05 0.03 -0.01 -0.04 2.39 2.32 2k1sA16 GLN 6 HE21 -0.41 -0.19 0.06 -0.04 6.97 6.38 2k1sA16 GLN 6 HE22 -0.02 0.06 -0.01 -0.04 7.69 7.68 2k1sA16 GLU 7 H -0.16 0.41 -0.25 -0.55 8.60 8.05 2k1sA16 GLU 7 HA -0.05 0.04 0.34 -0.75 4.29 3.86 2k1sA16 GLU 7 HB2 -0.06 0.07 0.08 -0.04 2.09 2.13 2k1sA16 GLU 7 HB3 -0.06 0.18 0.09 -0.04 1.99 2.16 2k1sA16 GLU 7 HG2 -0.03 -0.04 -0.19 -0.04 2.34 2.04 2k1sA16 GLU 7 HG3 -0.03 -0.03 -0.08 -0.04 2.34 2.16 2k1sA16 ALA 8 H -0.09 0.28 -0.45 -0.55 8.40 7.60 2k1sA16 ALA 8 HA -0.03 0.05 0.38 -0.75 4.34 3.99 2k1sA16 ALA 8 HB3 -0.04 0.07 0.08 -0.04 1.41 1.48 2k1sA16 LYS 9 H -0.04 0.46 -0.23 -0.55 8.42 8.05 2k1sA16 LYS 9 HA -0.00 0.05 0.44 -0.75 4.32 4.05 2k1sA16 LYS 9 HB2 0.02 0.15 0.12 -0.04 1.87 2.12 2k1sA16 LYS 9 HB3 0.02 -0.03 0.07 -0.04 1.79 1.81 2k1sA16 LYS 9 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 2k1sA16 LYS 9 HG3 -0.00 0.25 0.11 -0.04 1.46 1.78 2k1sA16 LYS 9 HD2 0.17 0.00 0.01 -0.04 1.69 1.83 2k1sA16 LYS 9 HD3 0.04 -0.00 0.00 -0.04 1.68 1.68 2k1sA16 LYS 9 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 2k1sA16 LYS 9 HE3 0.10 -0.05 -0.08 -0.04 2.99 2.92 2k1sA16 LEU 10 H -0.02 0.38 -0.30 -0.55 8.37 7.88 2k1sA16 LEU 10 HA -0.01 0.04 0.55 -0.75 4.35 4.18 2k1sA16 LEU 10 HB2 -0.02 0.14 0.15 -0.04 1.64 1.87 2k1sA16 LEU 10 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.55 2k1sA16 LEU 10 HG -0.02 0.27 -0.02 -0.04 1.64 1.82 2k1sA16 LEU 10 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2k1sA16 LEU 10 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.79 2k1sA16 ARG 11 H -0.02 0.70 -0.13 -0.55 8.46 8.47 2k1sA16 ARG 11 HA -0.01 0.04 0.40 -0.75 4.34 4.02 2k1sA16 ARG 11 HB2 -0.01 0.10 0.10 -0.04 1.90 2.04 2k1sA16 ARG 11 HB3 -0.01 -0.05 0.09 -0.04 1.80 1.80 2k1sA16 ARG 11 HG2 -0.01 -0.04 -0.00 -0.04 1.67 1.58 2k1sA16 ARG 11 HG3 -0.02 0.21 -0.01 -0.04 1.67 1.81 2k1sA16 ARG 11 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.15 2k1sA16 ARG 11 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.09 2k1sA16 ASP 12 H -0.01 0.16 -0.73 -0.55 8.40 7.28 2k1sA16 ASP 12 HA -0.00 0.11 0.80 -0.75 4.63 4.78 2k1sA16 ASP 12 HB2 -0.00 0.02 0.08 -0.04 2.71 2.76 2k1sA16 ASP 12 HB3 -0.00 0.16 0.18 -0.04 2.70 3.00 2k1sA16 LYS 13 H -0.01 0.35 -0.04 -0.55 8.42 8.17 2k1sA16 LYS 13 HA -0.01 0.11 0.60 -0.75 4.32 4.27 2k1sA16 LYS 13 HB2 -0.01 0.03 0.14 -0.04 1.87 1.99 2k1sA16 LYS 13 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.78 2k1sA16 LYS 13 HG2 -0.00 -0.04 -0.01 -0.04 1.46 1.36 2k1sA16 LYS 13 HG3 -0.00 0.26 0.11 -0.04 1.46 1.79 2k1sA16 LYS 13 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.63 2k1sA16 LYS 13 HD3 -0.01 -0.05 0.04 -0.04 1.68 1.62 2k1sA16 LYS 13 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.91 2k1sA16 LYS 13 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2k1sA16 MET 14 H -0.01 0.74 0.10 -0.55 8.47 8.76 2k1sA16 MET 14 HA -0.01 0.11 0.71 -0.75 4.52 4.58 2k1sA16 MET 14 HB2 -0.01 0.18 0.06 -0.04 2.15 2.34 2k1sA16 MET 14 HB3 -0.01 -0.08 0.14 -0.04 2.03 2.05 2k1sA16 MET 14 HG2 -0.01 -0.03 -0.04 -0.04 2.63 2.51 2k1sA16 MET 14 HG3 -0.01 0.01 -0.05 -0.04 2.56 2.47 2k1sA16 MET 14 HE3 -0.01 0.01 -0.11 -0.04 2.10 1.95 2k1sA16 ARG 15 H -0.01 0.17 -0.81 -0.55 8.46 7.26 2k1sA16 ARG 15 HA -0.00 0.16 0.46 -0.75 4.34 4.21 2k1sA16 ARG 15 HB2 -0.00 0.45 -0.01 -0.04 1.90 2.30 2k1sA16 ARG 15 HB3 -0.00 -0.05 0.05 -0.04 1.80 1.76 2k1sA16 ARG 15 HG2 -0.00 -0.06 -0.17 -0.04 1.67 1.40 2k1sA16 ARG 15 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.67 2k1sA16 ARG 15 HD2 -0.00 0.15 0.10 -0.04 3.22 3.42 2k1sA16 ARG 15 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.16 2k1sA16 GLY 16 H -0.01 0.20 -0.05 -0.55 8.43 8.03 2k1sA16 GLY 16 HA2 -0.00 0.13 0.36 -0.51 4.01 3.98 2k1sA16 GLY 16 HA3 -0.00 0.03 0.30 -0.51 4.01 3.82 2k1sA16 THR 17 H -0.01 0.06 -0.87 -0.55 8.28 6.91 2k1sA16 THR 17 HA -0.01 0.16 0.67 -0.75 4.39 4.46 2k1sA16 THR 17 HB -0.01 0.03 0.01 -0.04 4.32 4.31 2k1sA16 THR 17 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 2k1sA16 GLY 18 H -0.00 0.26 -0.11 -0.55 8.43 8.04 2k1sA16 GLY 18 HA2 -0.00 0.03 0.26 -0.51 4.01 3.79 2k1sA16 GLY 18 HA3 -0.00 0.17 0.86 -0.51 4.01 4.53 2k1sA16 VAL 19 H -0.00 -0.02 -0.01 -0.55 8.24 7.66 2k1sA16 VAL 19 HA 0.00 0.15 0.60 -0.75 4.13 4.14 2k1sA16 VAL 19 HB -0.00 0.07 0.13 -0.04 2.12 2.28 2k1sA16 VAL 19 HG13 0.00 0.00 -0.36 -0.04 0.97 0.58 2k1sA16 VAL 19 HG23 -0.01 -0.02 -0.05 -0.04 0.95 0.83 2k1sA16 SER 20 H 0.01 0.47 0.27 -0.55 8.46 8.67 2k1sA16 SER 20 HA 0.00 0.15 0.89 -0.75 4.49 4.78 2k1sA16 SER 20 HB2 0.00 -0.03 0.01 -0.04 3.95 3.90 2k1sA16 SER 20 HB3 0.00 0.04 0.07 -0.04 3.93 3.99 2k1sA16 VAL 21 H -0.00 0.25 0.09 -0.55 8.24 8.03 2k1sA16 VAL 21 HA 0.00 0.14 0.77 -0.75 4.13 4.29 2k1sA16 VAL 21 HB -0.01 -0.01 0.08 -0.04 2.12 2.14 2k1sA16 VAL 21 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.69 2k1sA16 VAL 21 HG23 -0.00 0.03 -0.20 -0.04 0.95 0.73 2k1sA16 THR 22 H 0.01 0.88 0.29 -0.55 8.28 8.91 2k1sA16 THR 22 HA 0.00 0.12 0.90 -0.75 4.39 4.65 2k1sA16 THR 22 HB 0.01 -0.02 0.16 -0.04 4.32 4.44 2k1sA16 THR 22 HG23 0.00 0.00 -0.12 -0.04 1.22 1.07 2k1sA16 ARG 23 H -0.00 0.17 0.14 -0.55 8.46 8.22 2k1sA16 ARG 23 HA -0.00 0.20 0.78 -0.75 4.34 4.56 2k1sA16 ARG 23 HB2 -0.01 -0.00 0.02 -0.04 1.90 1.87 2k1sA16 ARG 23 HB3 -0.00 -0.03 0.15 -0.04 1.80 1.87 2k1sA16 ARG 23 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.54 2k1sA16 ARG 23 HG3 -0.00 -0.05 -0.23 -0.04 1.67 1.34 2k1sA16 ARG 23 HD2 -0.01 0.10 -0.18 -0.04 3.22 3.09 2k1sA16 ARG 23 HD3 -0.02 -0.07 -0.11 -0.04 3.22 2.99 2k1sA16 SER 24 H 0.00 0.82 0.18 -0.55 8.46 8.91 2k1sA16 SER 24 HA 0.00 0.12 0.81 -0.75 4.49 4.67 2k1sA16 SER 24 HB2 0.01 0.03 -0.12 -0.04 3.95 3.83 2k1sA16 SER 24 HB3 0.01 0.01 0.17 -0.04 3.93 4.08 2k1sA16 GLY 25 H 0.00 0.18 -0.00 -0.55 8.43 8.07 2k1sA16 GLY 25 HA2 0.01 0.05 0.35 -0.51 4.01 3.91 2k1sA16 GLY 25 HA3 0.01 0.03 0.56 -0.51 4.01 4.10 2k1sA16 ASP 26 H 0.01 0.16 0.25 -0.55 8.40 8.27 2k1sA16 ASP 26 HA -0.00 0.19 0.80 -0.75 4.63 4.86 2k1sA16 ASP 26 HB2 0.01 -0.03 0.13 -0.04 2.71 2.77 2k1sA16 ASP 26 HB3 0.01 0.01 0.17 -0.04 2.70 2.86 2k1sA16 ASN 27 H 0.01 0.44 -0.13 -0.55 8.53 8.30 2k1sA16 ASN 27 HA 0.01 0.40 0.94 -0.75 4.76 5.36 2k1sA16 ASN 27 HB2 0.01 0.22 0.27 -0.04 2.88 3.34 2k1sA16 ASN 27 HB3 0.01 -0.05 -0.06 -0.04 2.79 2.66 2k1sA16 ASN 27 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 2k1sA16 ASN 27 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.66 2k1sA16 ILE 28 H 0.00 0.78 0.29 -0.55 8.25 8.77 2k1sA16 ILE 28 HA -0.00 0.16 0.88 -0.75 4.18 4.46 2k1sA16 ILE 28 HB -0.01 -0.05 0.25 -0.04 1.89 2.03 2k1sA16 ILE 28 HG12 -0.03 -0.02 -0.15 -0.04 1.49 1.26 2k1sA16 ILE 28 HG13 -0.02 0.14 -0.12 -0.04 1.21 1.17 2k1sA16 ILE 28 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.71 2k1sA16 ILE 28 HD13 -0.06 0.02 -0.02 -0.04 0.88 0.79 2k1sA16 ILE 29 H 0.01 0.82 0.24 -0.55 8.25 8.76 2k1sA16 ILE 29 HA 0.02 0.22 0.81 -0.75 4.18 4.47 2k1sA16 ILE 29 HB 0.02 -0.00 0.20 -0.04 1.89 2.06 2k1sA16 ILE 29 HG12 0.03 -0.02 -0.17 -0.04 1.49 1.29 2k1sA16 ILE 29 HG13 0.02 0.06 -0.21 -0.04 1.21 1.03 2k1sA16 ILE 29 HG23 0.04 -0.01 -0.23 -0.04 0.93 0.68 2k1sA16 ILE 29 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.78 2k1sA16 LEU 30 H 0.02 0.88 0.31 -0.55 8.37 9.04 2k1sA16 LEU 30 HA 0.01 0.19 0.87 -0.75 4.35 4.67 2k1sA16 LEU 30 HB2 0.02 -0.02 0.25 -0.04 1.64 1.85 2k1sA16 LEU 30 HB3 0.01 0.00 -0.05 -0.04 1.64 1.56 2k1sA16 LEU 30 HG 0.00 -0.03 -0.14 -0.04 1.64 1.44 2k1sA16 LEU 30 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 2k1sA16 LEU 30 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 2k1sA16 ASN 31 H 0.02 0.78 0.28 -0.55 8.53 9.06 2k1sA16 ASN 31 HA 0.05 0.04 0.68 -0.75 4.76 4.78 2k1sA16 ASN 31 HB2 0.01 -0.05 0.26 -0.04 2.88 3.06 2k1sA16 ASN 31 HB3 0.02 -0.01 0.03 -0.04 2.79 2.79 2k1sA16 ASN 31 HD21 0.02 -0.01 -0.07 -0.04 7.03 6.94 2k1sA16 ASN 31 HD22 0.02 -0.01 -0.06 -0.04 7.74 7.64 2k1sA16 MET 32 H 0.06 0.70 0.40 -0.55 8.47 9.09 2k1sA16 MET 32 HA 0.02 0.16 0.87 -0.75 4.52 4.82 2k1sA16 MET 32 HB2 0.05 0.08 0.17 -0.04 2.15 2.41 2k1sA16 MET 32 HB3 0.01 0.00 -0.07 -0.04 2.03 1.93 2k1sA16 MET 32 HG2 0.00 -0.02 -0.18 -0.04 2.63 2.39 2k1sA16 MET 32 HG3 0.02 0.09 -0.22 -0.04 2.56 2.42 2k1sA16 MET 32 HE3 -0.06 -0.00 -0.08 -0.04 2.10 1.92 2k1sA16 PRO 33 HA 0.06 0.11 0.64 -0.51 4.44 4.74 2k1sA16 PRO 33 HB2 0.03 -0.14 0.00 -0.04 2.28 2.14 2k1sA16 PRO 33 HB3 0.03 0.10 0.08 -0.04 2.02 2.20 2k1sA16 PRO 33 HG2 0.01 0.08 0.03 -0.04 2.03 2.12 2k1sA16 PRO 33 HG3 0.02 0.08 0.03 -0.04 2.03 2.12 2k1sA16 PRO 33 HD2 0.02 0.05 0.13 -0.04 3.68 3.83 2k1sA16 PRO 33 HD3 0.02 0.37 0.27 -0.04 3.65 4.27 2k1sA16 ASN 34 H 0.10 0.35 0.15 -0.55 8.53 8.58 2k1sA16 ASN 34 HA 0.25 -0.02 0.30 -0.75 4.76 4.53 2k1sA16 ASN 34 HB2 0.26 -0.06 -0.03 -0.04 2.88 3.01 2k1sA16 ASN 34 HB3 0.19 0.17 0.07 -0.04 2.79 3.18 2k1sA16 ASN 34 HD21 0.09 0.42 -0.23 -0.04 7.03 7.28 2k1sA16 ASN 34 HD22 0.05 0.04 -0.08 -0.04 7.74 7.71 2k1sA16 ASN 35 H 0.06 0.02 -0.56 -0.55 8.53 7.51 2k1sA16 ASN 35 HA 0.04 0.08 0.29 -0.75 4.76 4.41 2k1sA16 ASN 35 HB2 0.03 -0.00 0.04 -0.04 2.88 2.90 2k1sA16 ASN 35 HB3 0.02 0.01 -0.02 -0.04 2.79 2.76 2k1sA16 ASN 35 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.92 2k1sA16 ASN 35 HD22 0.01 0.03 -0.06 -0.04 7.74 7.68 2k1sA16 VAL 36 H 0.02 0.38 -0.35 -0.55 8.24 7.74 2k1sA16 VAL 36 HA -0.01 0.17 0.75 -0.75 4.13 4.28 2k1sA16 VAL 36 HB -0.02 -0.03 0.12 -0.04 2.12 2.15 2k1sA16 VAL 36 HG13 -0.00 0.04 -0.09 -0.04 0.97 0.87 2k1sA16 VAL 36 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.78 2k1sA16 THR 37 H -0.01 0.37 -0.45 -0.55 8.28 7.65 2k1sA16 THR 37 HA -0.18 0.04 0.93 -0.75 4.39 4.43 2k1sA16 THR 37 HB -0.20 -0.05 -0.05 -0.04 4.32 3.99 2k1sA16 THR 37 HG23 -0.65 -0.01 -0.14 -0.04 1.22 0.38 2k1sA16 PHE 38 H 0.07 0.27 0.18 -0.55 8.34 8.31 2k1sA16 PHE 38 HA 0.00 0.18 0.66 -0.75 4.62 4.71 2k1sA16 PHE 38 HB2 0.01 0.13 -0.02 -0.04 3.15 3.23 2k1sA16 PHE 38 HB3 0.01 -0.40 -0.07 -0.04 3.06 2.55 2k1sA16 PHE 38 HD2 0.01 -0.04 -0.43 -0.04 7.28 6.77 2k1sA16 PHE 38 HE2 0.01 0.02 -0.10 -0.04 7.38 7.27 2k1sA16 PHE 38 HZ 0.00 0.11 -0.02 -0.04 7.32 7.38 2k1sA16 ASP 39 H 0.23 -0.13 0.06 -0.55 8.40 8.00 2k1sA16 ASP 39 HA 0.07 0.25 0.74 -0.75 4.63 4.94 2k1sA16 ASP 39 HB2 0.04 -0.07 0.24 -0.04 2.71 2.88 2k1sA16 ASP 39 HB3 0.06 0.13 0.16 -0.04 2.70 3.01 2k1sA16 SER 40 H 0.03 0.07 0.13 -0.55 8.46 8.15 2k1sA16 SER 40 HA 0.04 0.21 0.31 -0.75 4.49 4.29 2k1sA16 SER 40 HB2 0.02 -0.07 0.10 -0.04 3.95 3.95 2k1sA16 SER 40 HB3 0.02 0.05 0.06 -0.04 3.93 4.02 2k1sA16 SER 41 H 0.02 -0.26 -0.12 -0.55 8.46 7.55 2k1sA16 SER 41 HA -0.01 0.30 0.88 -0.75 4.49 4.91 2k1sA16 SER 41 HB2 -0.01 -0.09 -0.01 -0.04 3.95 3.80 2k1sA16 SER 41 HB3 -0.01 0.03 0.01 -0.04 3.93 3.92 2k1sA16 SER 42 H -0.01 -0.21 0.05 -0.55 8.46 7.75 2k1sA16 SER 42 HA -0.06 0.19 0.30 -0.75 4.49 4.17 2k1sA16 SER 42 HB2 -0.01 -0.21 0.26 -0.04 3.95 3.95 2k1sA16 SER 42 HB3 -0.03 0.12 0.11 -0.04 3.93 4.09 2k1sA16 ALA 43 H -0.02 -0.13 0.18 -0.55 8.40 7.89 2k1sA16 ALA 43 HA -0.57 0.18 0.45 -0.75 4.34 3.65 2k1sA16 ALA 43 HB3 -0.18 0.08 -0.13 -0.04 1.41 1.14 2k1sA16 THR 44 H 0.09 -0.18 0.17 -0.55 8.28 7.81 2k1sA16 THR 44 HA 0.12 0.17 0.64 -0.75 4.39 4.57 2k1sA16 THR 44 HB 0.07 -0.13 0.17 -0.04 4.32 4.39 2k1sA16 THR 44 HG23 0.05 0.05 -0.17 -0.04 1.22 1.09 2k1sA16 LEU 45 H 0.11 0.16 0.18 -0.55 8.37 8.28 2k1sA16 LEU 45 HA -0.07 0.24 0.54 -0.75 4.35 4.30 2k1sA16 LEU 45 HB2 0.01 -0.05 0.14 -0.04 1.64 1.69 2k1sA16 LEU 45 HB3 -0.07 0.03 -0.04 -0.04 1.64 1.51 2k1sA16 LEU 45 HG 0.12 0.02 -0.02 -0.04 1.64 1.72 2k1sA16 LEU 45 HD13 0.00 0.01 -0.06 -0.04 0.93 0.85 2k1sA16 LEU 45 HD23 -0.48 0.01 -0.17 -0.04 0.89 0.20 2k1sA16 LYS 46 H -0.06 0.60 0.28 -0.55 8.42 8.69 2k1sA16 LYS 46 HA -0.00 0.19 0.78 -0.75 4.32 4.53 2k1sA16 LYS 46 HB2 -0.01 -0.05 0.08 -0.04 1.87 1.85 2k1sA16 LYS 46 HB3 0.01 0.07 -0.05 -0.04 1.79 1.78 2k1sA16 LYS 46 HG2 -0.04 0.27 -0.21 -0.04 1.46 1.43 2k1sA16 LYS 46 HG3 -0.03 -0.42 -0.16 -0.04 1.46 0.80 2k1sA16 LYS 46 HD2 0.01 0.17 -0.04 -0.04 1.69 1.79 2k1sA16 LYS 46 HD3 -0.01 0.05 -0.13 -0.04 1.68 1.55 2k1sA16 LYS 46 HE2 -0.01 -0.11 -0.02 -0.04 2.99 2.82 2k1sA16 LYS 46 HE3 -0.00 -0.05 0.00 -0.04 2.99 2.89 2k1sA16 PRO 47 HA -0.02 0.09 0.33 -0.51 4.44 4.33 2k1sA16 PRO 47 HB2 -0.01 0.02 0.06 -0.04 2.28 2.30 2k1sA16 PRO 47 HB3 -0.01 0.07 0.08 -0.04 2.02 2.11 2k1sA16 PRO 47 HG2 -0.01 0.06 0.09 -0.04 2.03 2.13 2k1sA16 PRO 47 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 2k1sA16 PRO 47 HD2 -0.01 0.10 0.20 -0.04 3.68 3.94 2k1sA16 PRO 47 HD3 -0.00 0.21 0.23 -0.04 3.65 4.04 2k1sA16 ALA 48 H -0.02 0.13 -0.20 -0.55 8.40 7.76 2k1sA16 ALA 48 HA -0.02 0.06 0.42 -0.75 4.34 4.04 2k1sA16 ALA 48 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 2k1sA16 GLY 49 H -0.06 0.10 -0.28 -0.55 8.43 7.65 2k1sA16 GLY 49 HA2 -0.09 0.19 0.63 -0.51 4.01 4.22 2k1sA16 GLY 49 HA3 -0.14 0.12 0.46 -0.51 4.01 3.93 2k1sA16 ALA 50 H -0.07 0.64 -0.08 -0.55 8.40 8.35 2k1sA16 ALA 50 HA -0.06 0.01 0.35 -0.75 4.34 3.89 2k1sA16 ALA 50 HB3 -0.03 0.02 -0.00 -0.04 1.41 1.36 2k1sA16 ASN 51 H -0.03 0.70 -0.15 -0.55 8.53 8.50 2k1sA16 ASN 51 HA -0.02 0.00 0.44 -0.75 4.76 4.43 2k1sA16 ASN 51 HB2 -0.02 0.15 0.17 -0.04 2.88 3.14 2k1sA16 ASN 51 HB3 -0.02 -0.03 0.01 -0.04 2.79 2.71 2k1sA16 ASN 51 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 2k1sA16 ASN 51 HD22 -0.01 0.01 0.00 -0.04 7.74 7.69 2k1sA16 THR 52 H -0.04 0.41 -0.32 -0.55 8.28 7.77 2k1sA16 THR 52 HA -0.02 0.03 0.49 -0.75 4.39 4.13 2k1sA16 THR 52 HB -0.06 0.16 0.23 -0.04 4.32 4.61 2k1sA16 THR 52 HG23 -0.03 -0.03 -0.05 -0.04 1.22 1.07 2k1sA16 LEU 53 H -0.05 0.66 -0.02 -0.55 8.37 8.41 2k1sA16 LEU 53 HA -0.03 -0.01 0.40 -0.75 4.35 3.96 2k1sA16 LEU 53 HB2 -0.05 0.11 0.14 -0.04 1.64 1.79 2k1sA16 LEU 53 HB3 -0.03 -0.02 -0.06 -0.04 1.64 1.49 2k1sA16 LEU 53 HG -0.04 -0.05 0.00 -0.04 1.64 1.51 2k1sA16 LEU 53 HD13 -0.11 0.00 -0.05 -0.04 0.93 0.73 2k1sA16 LEU 53 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.76 2k1sA16 THR 54 H -0.03 0.54 -0.31 -0.55 8.28 7.93 2k1sA16 THR 54 HA -0.01 0.04 0.49 -0.75 4.39 4.15 2k1sA16 THR 54 HB -0.02 0.17 0.15 -0.04 4.32 4.58 2k1sA16 THR 54 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 2k1sA16 GLY 55 H -0.02 0.47 -0.23 -0.55 8.43 8.10 2k1sA16 GLY 55 HA2 -0.01 -0.00 0.43 -0.51 4.01 3.92 2k1sA16 GLY 55 HA3 -0.01 0.09 0.32 -0.51 4.01 3.90 2k1sA16 VAL 56 H -0.01 0.44 -0.23 -0.55 8.24 7.88 2k1sA16 VAL 56 HA 0.00 -0.00 0.45 -0.75 4.13 3.82 2k1sA16 VAL 56 HB -0.01 0.21 0.16 -0.04 2.12 2.43 2k1sA16 VAL 56 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.79 2k1sA16 VAL 56 HG23 -0.01 0.06 -0.00 -0.04 0.95 0.96 2k1sA16 ALA 57 H -0.01 0.64 -0.14 -0.55 8.40 8.35 2k1sA16 ALA 57 HA 0.00 -0.02 0.31 -0.75 4.34 3.88 2k1sA16 ALA 57 HB3 -0.01 0.05 0.11 -0.04 1.41 1.53 2k1sA16 MET 58 H -0.01 0.58 -0.17 -0.55 8.47 8.32 2k1sA16 MET 58 HA -0.02 0.04 0.40 -0.75 4.52 4.19 2k1sA16 MET 58 HB2 -0.01 0.13 0.17 -0.04 2.15 2.40 2k1sA16 MET 58 HB3 -0.02 -0.05 -0.03 -0.04 2.03 1.89 2k1sA16 MET 58 HG2 -0.02 -0.04 0.01 -0.04 2.63 2.55 2k1sA16 MET 58 HG3 -0.02 -0.04 0.04 -0.04 2.56 2.50 2k1sA16 MET 58 HE3 -0.01 -0.02 -0.00 -0.04 2.10 2.03 2k1sA16 VAL 59 H 0.00 0.49 -0.21 -0.55 8.24 7.97 2k1sA16 VAL 59 HA 0.01 0.00 0.47 -0.75 4.13 3.86 2k1sA16 VAL 59 HB 0.04 0.13 0.12 -0.04 2.12 2.38 2k1sA16 VAL 59 HG13 0.17 -0.02 -0.03 -0.04 0.97 1.05 2k1sA16 VAL 59 HG23 0.02 0.07 0.02 -0.04 0.95 1.03 2k1sA16 LEU 60 H 0.02 0.60 -0.19 -0.55 8.37 8.25 2k1sA16 LEU 60 HA 0.07 0.04 0.39 -0.75 4.35 4.09 2k1sA16 LEU 60 HB2 0.02 0.18 0.07 -0.04 1.64 1.87 2k1sA16 LEU 60 HB3 0.01 0.06 -0.04 -0.04 1.64 1.63 2k1sA16 LEU 60 HG 0.04 -0.05 -0.01 -0.04 1.64 1.58 2k1sA16 LEU 60 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.78 2k1sA16 LEU 60 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 2k1sA16 LYS 61 H -0.01 0.52 -0.28 -0.55 8.42 8.10 2k1sA16 LYS 61 HA -0.02 0.02 0.45 -0.75 4.32 4.02 2k1sA16 LYS 61 HB2 -0.04 0.19 0.15 -0.04 1.87 2.12 2k1sA16 LYS 61 HB3 -0.04 -0.08 0.01 -0.04 1.79 1.64 2k1sA16 LYS 61 HG2 -0.02 -0.03 -0.04 -0.04 1.46 1.32 2k1sA16 LYS 61 HG3 -0.01 0.22 -0.01 -0.04 1.46 1.62 2k1sA16 LYS 61 HD2 -0.02 -0.09 -0.07 -0.04 1.69 1.47 2k1sA16 LYS 61 HD3 -0.02 -0.07 -0.01 -0.04 1.68 1.54 2k1sA16 LYS 61 HE2 -0.01 -0.04 -0.21 -0.04 2.99 2.69 2k1sA16 LYS 61 HE3 -0.01 -0.09 -0.07 -0.04 2.99 2.78 2k1sA16 GLU 62 H -0.09 0.28 -0.37 -0.55 8.60 7.87 2k1sA16 GLU 62 HA -0.21 0.03 0.43 -0.75 4.29 3.79 2k1sA16 GLU 62 HB2 -0.22 0.04 0.12 -0.04 2.09 1.99 2k1sA16 GLU 62 HB3 -0.45 0.08 0.17 -0.04 1.99 1.75 2k1sA16 GLU 62 HG2 -1.23 -0.06 -0.09 -0.04 2.34 0.92 2k1sA16 GLU 62 HG3 -0.37 -0.02 0.07 -0.04 2.34 1.98 2k1sA16 TYR 63 H -0.05 0.53 -0.17 -0.55 8.29 8.06 2k1sA16 TYR 63 HA 0.04 0.19 0.98 -0.75 4.56 5.02 2k1sA16 TYR 63 HB2 -0.06 0.07 0.21 -0.04 3.06 3.24 2k1sA16 TYR 63 HB3 -0.02 -0.12 0.11 -0.04 2.98 2.91 2k1sA16 TYR 63 HD2 -0.83 0.12 0.04 -0.04 7.15 6.44 2k1sA16 TYR 63 HE2 -0.42 0.01 -0.02 -0.04 6.85 6.39 2k1sA16 PRO 64 HA 0.07 0.21 0.47 -0.51 4.44 4.68 2k1sA16 PRO 64 HB2 0.04 -0.05 0.24 -0.04 2.28 2.47 2k1sA16 PRO 64 HB3 0.03 0.12 0.12 -0.04 2.02 2.25 2k1sA16 PRO 64 HG2 0.09 -0.04 -0.01 -0.04 2.03 2.03 2k1sA16 PRO 64 HG3 0.04 0.06 0.05 -0.04 2.03 2.14 2k1sA16 PRO 64 HD2 0.25 0.01 0.11 -0.04 3.68 4.01 2k1sA16 PRO 64 HD3 0.04 0.35 -0.36 -0.04 3.65 3.63 2k1sA16 LYS 65 H 0.21 0.24 -0.75 -0.55 8.42 7.57 2k1sA16 LYS 65 HA 0.06 0.23 0.89 -0.75 4.32 4.74 2k1sA16 LYS 65 HB2 0.21 -0.02 0.01 -0.04 1.87 2.02 2k1sA16 LYS 65 HB3 0.04 -0.03 0.20 -0.04 1.79 1.95 2k1sA16 LYS 65 HG2 0.17 -0.03 -0.16 -0.04 1.46 1.40 2k1sA16 LYS 65 HG3 -0.23 -0.02 -0.01 -0.04 1.46 1.16 2k1sA16 LYS 65 HD2 -0.00 0.01 0.05 -0.04 1.69 1.71 2k1sA16 LYS 65 HD3 0.05 0.13 -0.11 -0.04 1.68 1.71 2k1sA16 LYS 65 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 2k1sA16 LYS 65 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 2k1sA16 THR 66 H 0.08 0.18 -0.13 -0.55 8.28 7.86 2k1sA16 THR 66 HA 0.04 0.28 0.77 -0.75 4.39 4.72 2k1sA16 THR 66 HB 0.04 -0.02 -0.06 -0.04 4.32 4.24 2k1sA16 THR 66 HG23 0.06 -0.03 -0.07 -0.04 1.22 1.14 2k1sA16 ALA 67 H 0.02 0.98 0.35 -0.55 8.40 9.21 2k1sA16 ALA 67 HA 0.04 0.35 0.99 -0.75 4.34 4.96 2k1sA16 ALA 67 HB3 0.05 -0.04 -0.04 -0.04 1.41 1.33 2k1sA16 VAL 68 H 0.03 0.87 0.30 -0.55 8.24 8.90 2k1sA16 VAL 68 HA 0.02 0.10 0.54 -0.75 4.13 4.04 2k1sA16 VAL 68 HB 0.02 -0.08 0.24 -0.04 2.12 2.26 2k1sA16 VAL 68 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.76 2k1sA16 VAL 68 HG23 0.02 0.04 -0.11 -0.04 0.95 0.87 2k1sA16 ASN 69 H 0.02 0.70 0.32 -0.55 8.53 9.03 2k1sA16 ASN 69 HA 0.00 0.26 0.98 -0.75 4.76 5.25 2k1sA16 ASN 69 HB2 0.02 0.13 0.37 -0.04 2.88 3.35 2k1sA16 ASN 69 HB3 0.00 -0.05 0.12 -0.04 2.79 2.82 2k1sA16 ASN 69 HD21 0.02 0.26 0.10 -0.04 7.03 7.37 2k1sA16 ASN 69 HD22 0.02 -0.07 -0.05 -0.04 7.74 7.60 2k1sA16 VAL 70 H -0.00 0.49 0.10 -0.55 8.24 8.28 2k1sA16 VAL 70 HA 0.01 0.11 0.91 -0.75 4.13 4.41 2k1sA16 VAL 70 HB 0.02 -0.01 -0.05 -0.04 2.12 2.03 2k1sA16 VAL 70 HG13 0.01 -0.00 0.08 -0.04 0.97 1.01 2k1sA16 VAL 70 HG23 0.04 -0.03 -0.15 -0.04 0.95 0.78 2k1sA16 ILE 71 H -0.01 0.74 0.31 -0.55 8.25 8.74 2k1sA16 ILE 71 HA -0.17 0.19 1.01 -0.75 4.18 4.46 2k1sA16 ILE 71 HB -0.16 -0.03 0.30 -0.04 1.89 1.97 2k1sA16 ILE 71 HG12 -0.02 0.17 0.03 -0.04 1.49 1.64 2k1sA16 ILE 71 HG13 -0.01 -0.04 0.02 -0.04 1.21 1.15 2k1sA16 ILE 71 HG23 -0.59 0.00 -0.01 -0.04 0.93 0.29 2k1sA16 ILE 71 HD13 -0.06 -0.02 -0.19 -0.04 0.88 0.57 2k1sA16 GLY 72 H -0.15 0.25 0.16 -0.55 8.43 8.15 2k1sA16 GLY 72 HA2 -0.01 0.04 0.90 -0.51 4.01 4.43 2k1sA16 GLY 72 HA3 -0.06 -0.00 0.36 -0.51 4.01 3.79 2k1sA16 TYR 73 H 0.13 0.40 0.43 -0.55 8.29 8.70 2k1sA16 TYR 73 HA -0.01 -0.07 0.72 -0.75 4.56 4.45 2k1sA16 TYR 73 HB2 0.01 0.16 0.18 -0.04 3.06 3.37 2k1sA16 TYR 73 HB3 -0.00 0.03 0.30 -0.04 2.98 3.27 2k1sA16 TYR 73 HD2 0.01 0.05 0.01 -0.04 7.15 7.18 2k1sA16 TYR 73 HE2 0.01 -0.08 0.03 -0.04 6.85 6.77 2k1sA16 THR 74 H 0.16 0.32 0.19 -0.55 8.28 8.40 2k1sA16 THR 74 HA 0.03 0.16 0.55 -0.75 4.39 4.37 2k1sA16 THR 74 HB -0.01 0.11 -0.21 -0.04 4.32 4.16 2k1sA16 THR 74 HG23 0.02 -0.01 -0.20 -0.04 1.22 0.99 2k1sA16 ASP 75 H 0.00 0.17 0.11 -0.55 8.40 8.13 2k1sA16 ASP 75 HA 0.01 0.08 0.54 -0.75 4.63 4.50 2k1sA16 ASP 75 HB2 0.00 0.19 0.11 -0.04 2.71 2.97 2k1sA16 ASP 75 HB3 -0.00 -0.04 0.10 -0.04 2.70 2.72 2k1sA16 SER 76 H -0.00 0.12 0.12 -0.55 8.46 8.15 2k1sA16 SER 76 HA -0.00 0.02 0.28 -0.75 4.49 4.04 2k1sA16 SER 76 HB2 -0.01 -0.04 0.21 -0.04 3.95 4.07 2k1sA16 SER 76 HB3 -0.00 0.06 0.06 -0.04 3.93 4.00 2k1sA16 THR 77 H -0.02 0.18 0.28 -0.55 8.28 8.17 2k1sA16 THR 77 HA -0.03 0.20 0.84 -0.75 4.39 4.65 2k1sA16 THR 77 HB -0.04 -0.22 0.14 -0.04 4.32 4.15 2k1sA16 THR 77 HG23 -0.02 0.06 -0.07 -0.04 1.22 1.15 2k1sA16 GLY 78 H -0.06 0.13 0.13 -0.55 8.43 8.07 2k1sA16 GLY 78 HA2 -0.15 0.17 0.40 -0.51 4.01 3.92 2k1sA16 GLY 78 HA3 -0.10 0.03 0.31 -0.51 4.01 3.74 2k1sA16 GLY 79 H -0.09 0.05 -0.06 -0.55 8.43 7.78 2k1sA16 GLY 79 HA2 -0.12 0.09 0.57 -0.51 4.01 4.04 2k1sA16 GLY 79 HA3 -0.06 0.01 0.34 -0.51 4.01 3.79 2k1sA16 HIS 80 H -0.26 0.27 0.28 -0.55 8.41 8.16 2k1sA16 HIS 80 HA -0.00 0.16 0.29 -0.75 4.63 4.32 2k1sA16 HIS 80 HB2 -0.00 -0.08 0.14 -0.04 3.26 3.28 2k1sA16 HIS 80 HB3 -0.00 0.07 0.07 -0.04 3.20 3.29 2k1sA16 HIS 80 HD2 0.00 0.02 0.04 -0.04 6.97 6.99 2k1sA16 HIS 80 HE1 -0.00 -0.02 0.08 -0.04 7.75 7.76 2k1sA16 ASP 81 H 0.11 0.10 -0.05 -0.55 8.40 8.02 2k1sA16 ASP 81 HA 0.04 0.13 0.45 -0.75 4.63 4.50 2k1sA16 ASP 81 HB2 0.02 0.06 0.02 -0.04 2.71 2.77 2k1sA16 ASP 81 HB3 0.04 0.06 0.10 -0.04 2.70 2.85 2k1sA16 LEU 82 H 0.01 -0.01 -0.43 -0.55 8.37 7.39 2k1sA16 LEU 82 HA -0.01 0.04 0.31 -0.75 4.35 3.94 2k1sA16 LEU 82 HB2 -0.03 0.14 0.10 -0.04 1.64 1.82 2k1sA16 LEU 82 HB3 -0.02 0.04 0.02 -0.04 1.64 1.64 2k1sA16 LEU 82 HG -0.01 -0.11 0.03 -0.04 1.64 1.51 2k1sA16 LEU 82 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 2k1sA16 LEU 82 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.84 2k1sA16 ASN 83 H -0.01 0.55 -0.27 -0.55 8.53 8.26 2k1sA16 ASN 83 HA -0.01 0.06 0.45 -0.75 4.76 4.50 2k1sA16 ASN 83 HB2 0.02 0.21 0.19 -0.04 2.88 3.26 2k1sA16 ASN 83 HB3 0.01 -0.07 -0.00 -0.04 2.79 2.69 2k1sA16 ASN 83 HD21 -0.03 -0.05 -0.18 -0.04 7.03 6.73 2k1sA16 ASN 83 HD22 -0.07 0.41 -0.24 -0.04 7.74 7.80 2k1sA16 MET 84 H 0.01 0.43 -0.08 -0.55 8.47 8.29 2k1sA16 MET 84 HA -0.01 0.04 0.25 -0.75 4.52 4.04 2k1sA16 MET 84 HB2 0.01 0.02 0.14 -0.04 2.15 2.27 2k1sA16 MET 84 HB3 -0.01 0.02 0.05 -0.04 2.03 2.06 2k1sA16 MET 84 HG2 0.01 0.03 -0.04 -0.04 2.63 2.59 2k1sA16 MET 84 HG3 0.03 0.19 0.11 -0.04 2.56 2.84 2k1sA16 MET 84 HE3 -0.00 0.01 0.01 -0.04 2.10 2.08 2k1sA16 ARG 85 H -0.01 0.69 -0.12 -0.55 8.46 8.47 2k1sA16 ARG 85 HA -0.02 0.01 0.36 -0.75 4.34 3.94 2k1sA16 ARG 85 HB2 -0.01 0.04 0.12 -0.04 1.90 2.00 2k1sA16 ARG 85 HB3 -0.02 -0.03 -0.02 -0.04 1.80 1.69 2k1sA16 ARG 85 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 2k1sA16 ARG 85 HG3 -0.00 0.10 0.04 -0.04 1.67 1.77 2k1sA16 ARG 85 HD2 -0.00 -0.03 -0.08 -0.04 3.22 3.07 2k1sA16 ARG 85 HD3 -0.00 -0.10 -0.34 -0.04 3.22 2.73 2k1sA16 LEU 86 H -0.03 0.49 -0.11 -0.55 8.37 8.17 2k1sA16 LEU 86 HA -0.06 -0.00 0.50 -0.75 4.35 4.03 2k1sA16 LEU 86 HB2 -0.04 0.12 0.17 -0.04 1.64 1.84 2k1sA16 LEU 86 HB3 -0.08 0.12 0.07 -0.04 1.64 1.72 2k1sA16 LEU 86 HG -0.03 -0.00 0.08 -0.04 1.64 1.64 2k1sA16 LEU 86 HD13 -0.04 0.02 0.01 -0.04 0.93 0.88 2k1sA16 LEU 86 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.76 2k1sA16 SER 87 H -0.04 0.49 -0.15 -0.55 8.46 8.21 2k1sA16 SER 87 HA -0.07 0.20 0.28 -0.75 4.49 4.14 2k1sA16 SER 87 HB2 -0.02 0.05 0.06 -0.04 3.95 4.00 2k1sA16 SER 87 HB3 -0.04 0.03 0.16 -0.04 3.93 4.05 2k1sA16 GLN 88 H -0.04 0.82 0.01 -0.55 8.47 8.70 2k1sA16 GLN 88 HA -0.05 -0.05 0.41 -0.75 4.36 3.91 2k1sA16 GLN 88 HB2 -0.03 0.07 0.20 -0.04 2.15 2.34 2k1sA16 GLN 88 HB3 -0.03 0.08 0.14 -0.04 2.02 2.17 2k1sA16 GLN 88 HG2 -0.02 0.01 0.02 -0.04 2.40 2.36 2k1sA16 GLN 88 HG3 -0.03 -0.02 -0.10 -0.04 2.39 2.20 2k1sA16 GLN 88 HE21 -0.03 -0.08 0.04 -0.04 6.97 6.87 2k1sA16 GLN 88 HE22 -0.03 0.06 -0.36 -0.04 7.69 7.32 2k1sA16 GLN 89 H -0.05 0.50 -0.22 -0.55 8.47 8.15 2k1sA16 GLN 89 HA -0.03 -0.03 0.39 -0.75 4.36 3.93 2k1sA16 GLN 89 HB2 -0.04 0.04 0.14 -0.04 2.15 2.25 2k1sA16 GLN 89 HB3 -0.07 0.13 0.17 -0.04 2.02 2.20 2k1sA16 GLN 89 HG2 -0.06 0.02 -0.24 -0.04 2.40 2.08 2k1sA16 GLN 89 HG3 -0.02 -0.05 0.02 -0.04 2.39 2.30 2k1sA16 GLN 89 HE21 -0.02 -0.05 -0.06 -0.04 6.97 6.81 2k1sA16 GLN 89 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 2k1sA16 ARG 90 H -0.12 0.68 -0.20 -0.55 8.46 8.27 2k1sA16 ARG 90 HA -0.30 -0.03 0.44 -0.75 4.34 3.70 2k1sA16 ARG 90 HB2 -0.16 0.25 0.20 -0.04 1.90 2.15 2k1sA16 ARG 90 HB3 -0.28 -0.11 0.01 -0.04 1.80 1.38 2k1sA16 ARG 90 HG2 -0.87 -0.16 0.13 -0.04 1.67 0.73 2k1sA16 ARG 90 HG3 -0.29 0.18 0.14 -0.04 1.67 1.65 2k1sA16 ARG 90 HD2 -0.15 0.09 -0.07 -0.04 3.22 3.05 2k1sA16 ARG 90 HD3 -0.25 -0.08 -0.04 -0.04 3.22 2.81 2k1sA16 ALA 91 H -0.06 0.48 -0.18 -0.55 8.40 8.10 2k1sA16 ALA 91 HA 0.03 0.01 0.37 -0.75 4.34 4.00 2k1sA16 ALA 91 HB3 -0.04 0.03 0.14 -0.04 1.41 1.49 2k1sA16 ASP 92 H -0.01 0.65 -0.02 -0.55 8.40 8.47 2k1sA16 ASP 92 HA 0.01 -0.00 0.41 -0.75 4.63 4.29 2k1sA16 ASP 92 HB2 -0.00 0.10 0.10 -0.04 2.71 2.87 2k1sA16 ASP 92 HB3 0.00 -0.05 0.05 -0.04 2.70 2.66 2k1sA16 SER 93 H 0.04 0.56 -0.33 -0.55 8.46 8.18 2k1sA16 SER 93 HA 0.06 -0.02 0.48 -0.75 4.49 4.27 2k1sA16 SER 93 HB2 0.07 0.11 0.14 -0.04 3.95 4.23 2k1sA16 SER 93 HB3 0.27 0.12 0.17 -0.04 3.93 4.45 2k1sA16 VAL 94 H 0.15 0.51 -0.17 -0.55 8.24 8.19 2k1sA16 VAL 94 HA 0.04 0.02 0.41 -0.75 4.13 3.85 2k1sA16 VAL 94 HB 0.08 0.14 0.13 -0.04 2.12 2.43 2k1sA16 VAL 94 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.79 2k1sA16 VAL 94 HG23 0.20 0.07 0.00 -0.04 0.95 1.19 2k1sA16 ALA 95 H 0.04 0.51 -0.12 -0.55 8.40 8.29 2k1sA16 ALA 95 HA 0.02 0.02 0.35 -0.75 4.34 3.98 2k1sA16 ALA 95 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 2k1sA16 SER 96 H 0.03 0.69 -0.18 -0.55 8.46 8.45 2k1sA16 SER 96 HA 0.01 -0.01 0.40 -0.75 4.49 4.14 2k1sA16 SER 96 HB2 0.03 0.12 0.17 -0.04 3.95 4.23 2k1sA16 SER 96 HB3 0.01 -0.07 0.05 -0.04 3.93 3.88 2k1sA16 ALA 97 H 0.02 0.49 -0.25 -0.55 8.40 8.11 2k1sA16 ALA 97 HA 0.00 -0.01 0.38 -0.75 4.34 3.97 2k1sA16 ALA 97 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2k1sA16 LEU 98 H 0.01 0.46 -0.29 -0.55 8.37 8.00 2k1sA16 LEU 98 HA -0.00 0.04 0.50 -0.75 4.35 4.14 2k1sA16 LEU 98 HB2 0.01 0.16 0.14 -0.04 1.64 1.91 2k1sA16 LEU 98 HB3 0.00 -0.06 -0.01 -0.04 1.64 1.53 2k1sA16 LEU 98 HG 0.00 0.27 0.02 -0.04 1.64 1.90 2k1sA16 LEU 98 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.77 2k1sA16 LEU 98 HD23 -0.00 -0.03 -0.05 -0.04 0.89 0.76 2k1sA16 ILE 99 H 0.01 0.65 -0.02 -0.55 8.25 8.34 2k1sA16 ILE 99 HA 0.00 0.29 0.45 -0.75 4.18 4.17 2k1sA16 ILE 99 HB 0.00 0.06 0.17 -0.04 1.89 2.08 2k1sA16 ILE 99 HG12 0.00 0.04 -0.06 -0.04 1.49 1.44 2k1sA16 ILE 99 HG13 0.01 0.31 0.03 -0.04 1.21 1.51 2k1sA16 ILE 99 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 2k1sA16 ILE 99 HD13 0.00 -0.05 -0.07 -0.04 0.88 0.73 2k1sA16 THR 100 H 0.00 0.64 -0.19 -0.55 8.28 8.18 2k1sA16 THR 100 HA -0.00 -0.01 0.40 -0.75 4.39 4.03 2k1sA16 THR 100 HB -0.00 0.19 0.11 -0.04 4.32 4.58 2k1sA16 THR 100 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.10 2k1sA16 GLN 101 H -0.00 0.30 -0.46 -0.55 8.47 7.76 2k1sA16 GLN 101 HA -0.01 0.04 0.49 -0.75 4.36 4.13 2k1sA16 GLN 101 HB2 -0.01 0.11 0.15 -0.04 2.15 2.37 2k1sA16 GLN 101 HB3 -0.01 -0.07 0.10 -0.04 2.02 2.00 2k1sA16 GLN 101 HG2 -0.01 0.26 0.08 -0.04 2.40 2.69 2k1sA16 GLN 101 HG3 -0.01 -0.07 0.03 -0.04 2.39 2.29 2k1sA16 GLN 101 HE21 -0.01 -0.01 -0.24 -0.04 6.97 6.68 2k1sA16 GLN 101 HE22 -0.01 -0.05 -0.06 -0.04 7.69 7.52 2k1sA16 GLY 102 H -0.00 0.31 -0.49 -0.55 8.43 7.70 2k1sA16 GLY 102 HA2 -0.01 0.01 0.22 -0.51 4.01 3.73 2k1sA16 GLY 102 HA3 -0.01 0.14 0.83 -0.51 4.01 4.46 2k1sA16 VAL 103 H -0.00 0.42 0.05 -0.55 8.24 8.15 2k1sA16 VAL 103 HA 0.00 0.06 0.52 -0.75 4.13 3.96 2k1sA16 VAL 103 HB 0.00 -0.10 -0.36 -0.04 2.12 1.63 2k1sA16 VAL 103 HG13 0.01 0.03 -0.19 -0.04 0.97 0.79 2k1sA16 VAL 103 HG23 0.00 0.02 -0.06 -0.04 0.95 0.87 2k1sA16 ASP 104 H 0.00 0.16 0.15 -0.55 8.40 8.16 2k1sA16 ASP 104 HA -0.00 0.06 0.45 -0.75 4.63 4.38 2k1sA16 ASP 104 HB2 -0.01 0.11 0.13 -0.04 2.71 2.90 2k1sA16 ASP 104 HB3 0.00 0.05 0.13 -0.04 2.70 2.85 2k1sA16 ALA 105 H -0.00 0.14 0.20 -0.55 8.40 8.19 2k1sA16 ALA 105 HA 0.01 0.17 0.36 -0.75 4.34 4.12 2k1sA16 ALA 105 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2k1sA16 SER 106 H 0.01 0.06 -0.05 -0.55 8.46 7.93 2k1sA16 SER 106 HA 0.02 0.14 0.32 -0.75 4.49 4.22 2k1sA16 SER 106 HB2 0.07 0.04 0.07 -0.04 3.95 4.09 2k1sA16 SER 106 HB3 0.01 -0.02 0.09 -0.04 3.93 3.96 2k1sA16 ARG 107 H 0.04 0.10 -0.57 -0.55 8.46 7.48 2k1sA16 ARG 107 HA 0.16 0.16 0.74 -0.75 4.34 4.65 2k1sA16 ARG 107 HB2 0.02 0.15 0.24 -0.04 1.90 2.27 2k1sA16 ARG 107 HB3 0.02 -0.06 0.00 -0.04 1.80 1.72 2k1sA16 ARG 107 HG2 0.02 0.08 -0.10 -0.04 1.67 1.63 2k1sA16 ARG 107 HG3 0.02 -0.01 -0.09 -0.04 1.67 1.55 2k1sA16 ARG 107 HD2 0.01 -0.06 0.05 -0.04 3.22 3.17 2k1sA16 ARG 107 HD3 0.02 0.13 0.05 -0.04 3.22 3.37 2k1sA16 ILE 108 H 0.04 0.39 -0.43 -0.55 8.25 7.69 2k1sA16 ILE 108 HA 0.03 0.11 1.01 -0.75 4.18 4.57 2k1sA16 ILE 108 HB 0.01 0.09 0.14 -0.04 1.89 2.09 2k1sA16 ILE 108 HG12 0.02 -0.04 -0.08 -0.04 1.49 1.35 2k1sA16 ILE 108 HG13 0.02 0.11 -0.12 -0.04 1.21 1.17 2k1sA16 ILE 108 HG23 0.01 -0.03 -0.06 -0.04 0.93 0.81 2k1sA16 ILE 108 HD13 0.01 -0.04 -0.12 -0.04 0.88 0.69 2k1sA16 ARG 109 H 0.01 0.86 0.27 -0.55 8.46 9.05 2k1sA16 ARG 109 HA -0.01 0.12 0.79 -0.75 4.34 4.49 2k1sA16 ARG 109 HB2 -0.01 0.07 -0.18 -0.04 1.90 1.74 2k1sA16 ARG 109 HB3 -0.00 -0.03 0.03 -0.04 1.80 1.75 2k1sA16 ARG 109 HG2 -0.02 -0.05 -0.29 -0.04 1.67 1.26 2k1sA16 ARG 109 HG3 -0.03 0.02 -0.05 -0.04 1.67 1.57 2k1sA16 ARG 109 HD2 -0.03 -0.03 -0.09 -0.04 3.22 3.04 2k1sA16 ARG 109 HD3 -0.04 0.02 -0.07 -0.04 3.22 3.09 2k1sA16 THR 110 H -0.02 0.19 0.08 -0.55 8.28 7.99 2k1sA16 THR 110 HA -0.02 0.29 0.94 -0.75 4.39 4.84 2k1sA16 THR 110 HB -0.02 -0.03 -0.07 -0.04 4.32 4.16 2k1sA16 THR 110 HG23 -0.00 0.01 -0.17 -0.04 1.22 1.02 2k1sA16 GLN 111 H -0.06 0.49 0.21 -0.55 8.47 8.56 2k1sA16 GLN 111 HA -0.05 0.16 0.97 -0.75 4.36 4.69 2k1sA16 GLN 111 HB2 -0.08 0.01 0.06 -0.04 2.15 2.11 2k1sA16 GLN 111 HB3 -0.06 -0.02 -0.07 -0.04 2.02 1.84 2k1sA16 GLN 111 HG2 -0.03 0.06 -0.15 -0.04 2.40 2.23 2k1sA16 GLN 111 HG3 -0.03 -0.02 -0.49 -0.04 2.39 1.81 2k1sA16 GLN 111 HE21 -0.02 0.01 -0.09 -0.04 6.97 6.83 2k1sA16 GLN 111 HE22 -0.01 -0.00 -0.07 -0.04 7.69 7.56 2k1sA16 GLY 112 H -0.05 0.21 0.03 -0.55 8.43 8.07 2k1sA16 GLY 112 HA2 -0.12 0.33 0.80 -0.51 4.01 4.51 2k1sA16 GLY 112 HA3 -0.06 -0.00 0.25 -0.51 4.01 3.69 2k1sA16 LEU 113 H -0.18 0.37 -0.06 -0.55 8.37 7.96 2k1sA16 LEU 113 HA -0.02 0.09 0.35 -0.75 4.35 4.01 2k1sA16 LEU 113 HB2 -0.04 0.09 0.01 -0.04 1.64 1.66 2k1sA16 LEU 113 HB3 0.05 -0.07 0.01 -0.04 1.64 1.59 2k1sA16 LEU 113 HG -0.13 0.06 -0.10 -0.04 1.64 1.43 2k1sA16 LEU 113 HD13 0.05 0.01 -0.05 -0.04 0.93 0.91 2k1sA16 LEU 113 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.72 2k1sA16 GLY 114 H -0.04 0.10 -0.28 -0.55 8.43 7.66 2k1sA16 GLY 114 HA2 0.02 0.09 0.16 -0.51 4.01 3.77 2k1sA16 GLY 114 HA3 0.03 0.11 0.42 -0.51 4.01 4.06 2k1sA16 PRO 115 HA 0.06 0.20 0.40 -0.51 4.44 4.58 2k1sA16 PRO 115 HB2 0.03 0.03 0.14 -0.04 2.28 2.44 2k1sA16 PRO 115 HB3 0.02 -0.05 0.01 -0.04 2.02 1.96 2k1sA16 PRO 115 HG2 0.04 0.07 -0.04 -0.04 2.03 2.06 2k1sA16 PRO 115 HG3 0.03 0.01 0.03 -0.04 2.03 2.05 2k1sA16 PRO 115 HD2 0.04 0.24 0.17 -0.04 3.68 4.09 2k1sA16 PRO 115 HD3 0.03 0.00 0.12 -0.04 3.65 3.76 2k1sA16 ALA 116 H 0.09 0.20 -1.05 -0.55 8.40 7.09 2k1sA16 ALA 116 HA 0.04 0.04 0.32 -0.75 4.34 3.99 2k1sA16 ALA 116 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 2k1sA16 ASN 117 H 0.16 0.13 -0.25 -0.55 8.53 8.03 2k1sA16 ASN 117 HA 0.02 0.27 0.93 -0.75 4.76 5.22 2k1sA16 ASN 117 HB2 0.13 -0.02 -0.11 -0.04 2.88 2.84 2k1sA16 ASN 117 HB3 0.25 -0.03 0.11 -0.04 2.79 3.08 2k1sA16 ASN 117 HD21 -0.01 -0.00 -0.10 -0.04 7.03 6.87 2k1sA16 ASN 117 HD22 0.08 -0.02 -0.05 -0.04 7.74 7.70 2k1sA16 PRO 118 HA -0.10 0.07 0.73 -0.51 4.44 4.63 2k1sA16 PRO 118 HB2 -0.03 0.04 -0.07 -0.04 2.28 2.19 2k1sA16 PRO 118 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.02 2k1sA16 PRO 118 HG2 -0.01 -0.03 0.02 -0.04 2.03 1.97 2k1sA16 PRO 118 HG3 -0.00 0.15 -0.05 -0.04 2.03 2.08 2k1sA16 PRO 118 HD2 -0.01 0.06 0.17 -0.04 3.68 3.85 2k1sA16 PRO 118 HD3 0.01 0.42 -0.23 -0.04 3.65 3.80 2k1sA16 ILE 119 H -0.12 0.16 0.13 -0.55 8.25 7.87 2k1sA16 ILE 119 HA -0.06 0.18 0.66 -0.75 4.18 4.19 2k1sA16 ILE 119 HB -0.13 0.05 0.01 -0.04 1.89 1.78 2k1sA16 ILE 119 HG12 -0.04 -0.04 -0.07 -0.04 1.49 1.29 2k1sA16 ILE 119 HG13 -0.05 0.01 0.06 -0.04 1.21 1.19 2k1sA16 ILE 119 HG23 -0.08 0.00 -0.11 -0.04 0.93 0.70 2k1sA16 ILE 119 HD13 -0.04 0.00 -0.04 -0.04 0.88 0.76 2k1sA16 ALA 120 H -0.05 0.08 -0.01 -0.55 8.40 7.87 2k1sA16 ALA 120 HA -0.02 0.22 0.79 -0.75 4.34 4.57 2k1sA16 ALA 120 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.34 2k1sA16 SER 121 H -0.01 0.14 0.12 -0.55 8.46 8.16 2k1sA16 SER 121 HA -0.01 0.16 0.45 -0.75 4.49 4.34 2k1sA16 SER 121 HB2 -0.01 -0.05 0.15 -0.04 3.95 4.01 2k1sA16 SER 121 HB3 -0.01 -0.02 0.10 -0.04 3.93 3.95 2k1sA16 ASN 122 H -0.01 0.24 0.19 -0.55 8.53 8.40 2k1sA16 ASN 122 HA -0.01 0.09 0.42 -0.75 4.76 4.51 2k1sA16 ASN 122 HB2 -0.01 0.02 0.09 -0.04 2.88 2.94 2k1sA16 ASN 122 HB3 -0.01 0.06 0.16 -0.04 2.79 2.97 2k1sA16 ASN 122 HD21 -0.01 -0.05 0.10 -0.04 7.03 7.03 2k1sA16 ASN 122 HD22 -0.01 0.08 0.05 -0.04 7.74 7.82 2k1sA16 SER 123 H -0.01 -0.02 -0.40 -0.55 8.46 7.49 2k1sA16 SER 123 HA -0.00 0.15 0.55 -0.75 4.49 4.44 2k1sA16 SER 123 HB2 -0.00 0.01 0.07 -0.04 3.95 3.98 2k1sA16 SER 123 HB3 -0.00 -0.04 0.00 -0.04 3.93 3.85 2k1sA16 THR 124 H -0.01 0.16 -0.24 -0.55 8.28 7.65 2k1sA16 THR 124 HA -0.00 0.26 0.86 -0.75 4.39 4.75 2k1sA16 THR 124 HB -0.01 -0.13 0.10 -0.04 4.32 4.24 2k1sA16 THR 124 HG23 -0.00 0.03 -0.06 -0.04 1.22 1.15 2k1sA16 ALA 125 H -0.00 0.21 0.16 -0.55 8.40 8.22 2k1sA16 ALA 125 HA -0.00 0.16 0.42 -0.75 4.34 4.16 2k1sA16 ALA 125 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 2k1sA16 GLU 126 H -0.00 0.06 -0.14 -0.55 8.60 7.97 2k1sA16 GLU 126 HA -0.00 0.16 0.44 -0.75 4.29 4.13 2k1sA16 GLU 126 HB2 -0.01 0.09 0.01 -0.04 2.09 2.14 2k1sA16 GLU 126 HB3 -0.00 0.03 0.07 -0.04 1.99 2.05 2k1sA16 GLU 126 HG2 -0.01 -0.10 0.03 -0.04 2.34 2.22 2k1sA16 GLU 126 HG3 -0.01 0.04 -0.12 -0.04 2.34 2.20 2k1sA16 GLY 127 H -0.01 0.06 -0.35 -0.55 8.43 7.59 2k1sA16 GLY 127 HA2 -0.02 0.02 0.37 -0.51 4.01 3.88 2k1sA16 GLY 127 HA3 -0.01 0.48 0.17 -0.51 4.01 4.14 2k1sA16 LYS 128 H -0.01 0.46 -0.12 -0.55 8.42 8.20 2k1sA16 LYS 128 HA -0.01 -0.02 0.37 -0.75 4.32 3.92 2k1sA16 LYS 128 HB2 -0.01 0.07 0.10 -0.04 1.87 1.99 2k1sA16 LYS 128 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 2k1sA16 LYS 128 HG2 -0.01 -0.07 0.08 -0.04 1.46 1.42 2k1sA16 LYS 128 HG3 -0.01 0.15 0.07 -0.04 1.46 1.63 2k1sA16 LYS 128 HD2 -0.01 0.17 -0.03 -0.04 1.69 1.79 2k1sA16 LYS 128 HD3 -0.01 -0.09 -0.12 -0.04 1.68 1.43 2k1sA16 LYS 128 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2k1sA16 LYS 128 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.87 2k1sA16 ALA 129 H -0.01 0.25 -0.61 -0.55 8.40 7.49 2k1sA16 ALA 129 HA 0.00 0.09 0.50 -0.75 4.34 4.18 2k1sA16 ALA 129 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 2k1sA16 GLN 130 H -0.01 0.30 -0.28 -0.55 8.47 7.93 2k1sA16 GLN 130 HA -0.01 0.13 0.58 -0.75 4.36 4.31 2k1sA16 GLN 130 HB2 -0.02 0.01 0.12 -0.04 2.15 2.21 2k1sA16 GLN 130 HB3 -0.03 -0.04 -0.00 -0.04 2.02 1.91 2k1sA16 GLN 130 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.31 2k1sA16 GLN 130 HG3 -0.01 0.18 0.02 -0.04 2.39 2.53 2k1sA16 GLN 130 HE21 -0.01 0.18 -0.43 -0.04 6.97 6.67 2k1sA16 GLN 130 HE22 -0.01 -0.06 -0.14 -0.04 7.69 7.43 2k1sA16 ASN 131 H -0.02 0.48 -0.08 -0.55 8.53 8.36 2k1sA16 ASN 131 HA -0.10 0.04 0.50 -0.75 4.76 4.44 2k1sA16 ASN 131 HB2 -0.02 -0.01 0.07 -0.04 2.88 2.88 2k1sA16 ASN 131 HB3 -0.03 0.09 0.10 -0.04 2.79 2.91 2k1sA16 ASN 131 HD21 -0.02 -0.10 -0.13 -0.04 7.03 6.74 2k1sA16 ASN 131 HD22 -0.03 0.48 -0.04 -0.04 7.74 8.11 2k1sA16 ARG 132 H 0.00 0.17 -0.61 -0.55 8.46 7.47 2k1sA16 ARG 132 HA 0.04 -0.01 0.15 -0.75 4.34 3.77 2k1sA16 ARG 132 HB2 0.02 0.01 0.17 -0.04 1.90 2.06 2k1sA16 ARG 132 HB3 0.01 -0.06 0.06 -0.04 1.80 1.77 2k1sA16 ARG 132 HG2 0.01 0.04 -0.09 -0.04 1.67 1.59 2k1sA16 ARG 132 HG3 0.03 -0.06 -0.05 -0.04 1.67 1.55 2k1sA16 ARG 132 HD2 0.01 -0.04 0.09 -0.04 3.22 3.25 2k1sA16 ARG 132 HD3 0.01 0.02 0.09 -0.04 3.22 3.30 2k1sA16 ARG 133 H 0.05 0.30 -1.06 -0.55 8.46 7.21 2k1sA16 ARG 133 HA 0.09 -0.02 0.56 -0.75 4.34 4.22 2k1sA16 ARG 133 HB2 0.07 -0.03 -0.07 -0.04 1.90 1.83 2k1sA16 ARG 133 HB3 0.03 0.08 -0.06 -0.04 1.80 1.80 2k1sA16 ARG 133 HG2 -0.07 0.09 0.01 -0.04 1.67 1.66 2k1sA16 ARG 133 HG3 0.09 -0.07 -0.23 -0.04 1.67 1.42 2k1sA16 ARG 133 HD2 -0.18 -0.05 -0.05 -0.04 3.22 2.90 2k1sA16 ARG 133 HD3 0.00 -0.07 -0.13 -0.04 3.22 2.98 2k1sA16 VAL 134 H 0.14 0.70 0.27 -0.55 8.24 8.81 2k1sA16 VAL 134 HA 0.19 0.09 0.98 -0.75 4.13 4.63 2k1sA16 VAL 134 HB 0.22 0.02 0.10 -0.04 2.12 2.42 2k1sA16 VAL 134 HG13 0.15 -0.02 -0.28 -0.04 0.97 0.78 2k1sA16 VAL 134 HG23 0.28 -0.01 -0.16 -0.04 0.95 1.01 2k1sA16 GLU 135 H 0.17 0.77 0.29 -0.55 8.60 9.28 2k1sA16 GLU 135 HA 0.10 0.29 1.14 -0.75 4.29 5.05 2k1sA16 GLU 135 HB2 0.26 -0.00 0.17 -0.04 2.09 2.48 2k1sA16 GLU 135 HB3 0.12 -0.00 -0.11 -0.04 1.99 1.95 2k1sA16 GLU 135 HG2 0.11 -0.03 -0.20 -0.04 2.34 2.18 2k1sA16 GLU 135 HG3 0.34 0.02 -0.13 -0.04 2.34 2.53 2k1sA16 ILE 136 H 0.05 0.66 0.29 -0.55 8.25 8.69 2k1sA16 ILE 136 HA 0.03 0.12 0.92 -0.75 4.18 4.50 2k1sA16 ILE 136 HB 0.02 -0.02 0.22 -0.04 1.89 2.08 2k1sA16 ILE 136 HG12 0.03 -0.04 -0.11 -0.04 1.49 1.33 2k1sA16 ILE 136 HG13 0.04 0.05 -0.09 -0.04 1.21 1.17 2k1sA16 ILE 136 HG23 0.02 -0.01 -0.22 -0.04 0.93 0.68 2k1sA16 ILE 136 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 2k1sA16 THR 137 H 0.03 0.90 0.35 -0.55 8.28 9.01 2k1sA16 THR 137 HA 0.02 0.21 0.88 -0.75 4.39 4.75 2k1sA16 THR 137 HB 0.02 0.01 0.25 -0.04 4.32 4.56 2k1sA16 THR 137 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.97 2k1sA16 LEU 138 H 0.01 0.84 0.31 -0.55 8.37 8.99 2k1sA16 LEU 138 HA 0.02 0.19 0.88 -0.75 4.35 4.68 2k1sA16 LEU 138 HB2 0.00 -0.07 0.27 -0.04 1.64 1.80 2k1sA16 LEU 138 HB3 0.01 0.02 0.05 -0.04 1.64 1.67 2k1sA16 LEU 138 HG 0.01 0.07 -0.03 -0.04 1.64 1.65 2k1sA16 LEU 138 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 2k1sA16 LEU 138 HD23 0.02 0.00 -0.13 -0.04 0.89 0.74 2k1sA16 SER 139 H 0.02 0.64 0.44 -0.55 8.46 9.02 2k1sA16 SER 139 HA 0.01 0.25 0.96 -0.75 4.49 4.96 2k1sA16 SER 139 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 2k1sA16 SER 139 HB3 0.02 0.02 0.13 -0.04 3.93 4.05 2k1sA16 PRO 140 HA 0.02 0.28 0.73 -0.51 4.44 4.96 2k1sA16 PRO 140 HB2 0.02 -0.02 -0.05 -0.04 2.28 2.17 2k1sA16 PRO 140 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 2k1sA16 PRO 140 HG2 0.02 -0.02 0.08 -0.04 2.03 2.06 2k1sA16 PRO 140 HG3 0.02 0.10 0.09 -0.04 2.03 2.20 2k1sA16 PRO 140 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 2k1sA16 PRO 140 HD3 0.01 0.23 0.19 -0.04 3.65 4.04 2k1sA16 LEU 141 H -0.01 0.69 0.25 -0.55 8.37 8.76 2k1sA16 LEU 141 HA -0.11 -0.04 0.54 -0.75 4.35 3.99 2k1sA16 LEU 141 HB2 -0.07 0.02 0.18 -0.04 1.64 1.73 2k1sA16 LEU 141 HB3 -0.29 0.05 0.06 -0.04 1.64 1.43 2k1sA16 LEU 141 HG -0.03 -0.01 -0.65 -0.04 1.64 0.91 2k1sA16 LEU 141 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.80 2k1sA16 LEU 141 HD23 -0.18 -0.00 -0.07 -0.04 0.89 0.59 2k1sA16 LEU 142 H -0.06 0.14 0.29 -0.55 8.37 8.20 2k1sA16 LEU 142 HA -0.04 0.25 0.82 -0.75 4.35 4.62 2k1sA16 LEU 142 HB2 0.02 0.02 -0.18 -0.04 1.64 1.46 2k1sA16 LEU 142 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.60 2k1sA16 LEU 142 HG 0.12 0.05 0.02 -0.04 1.64 1.78 2k1sA16 LEU 142 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 2k1sA16 LEU 142 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.87 2k1sA16 GLU 143 H 0.01 0.01 0.19 -0.55 8.60 8.27 2k1sA16 GLU 143 HA 0.05 0.04 0.29 -0.75 4.29 3.93 2k1sA16 GLU 143 HB2 0.31 0.02 0.06 -0.04 2.09 2.44 2k1sA16 GLU 143 HB3 0.07 0.01 0.04 -0.04 1.99 2.07 2k1sA16 GLU 143 HG2 0.04 0.01 0.06 -0.04 2.34 2.41 2k1sA16 GLU 143 HG3 0.05 -0.05 0.16 -0.04 2.34 2.46 2k1sA16 HIS 144 H -0.10 0.10 -0.42 -0.55 8.41 7.45 2k1sA16 HIS 144 HA -0.03 0.15 0.74 -0.75 4.63 4.74 2k1sA16 HIS 144 HB2 -0.02 -0.02 -0.12 -0.04 3.26 3.07 2k1sA16 HIS 144 HB3 -0.03 0.07 -0.21 -0.04 3.20 2.99 2k1sA16 HIS 144 HD2 -0.00 -0.04 -0.14 -0.04 6.97 6.74 2k1sA16 HIS 144 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.65 2k1sA16 HIS 145 H 0.09 0.20 -0.03 -0.55 8.41 8.13 2k1sA16 HIS 145 HA 0.00 0.15 0.81 -0.75 4.63 4.84 2k1sA16 HIS 145 HB2 0.09 -0.10 -0.01 -0.04 3.26 3.20 2k1sA16 HIS 145 HB3 0.11 0.19 -0.32 -0.04 3.20 3.14 2k1sA16 HIS 145 HD2 0.04 -0.02 0.06 -0.04 6.97 7.01 2k1sA16 HIS 145 HE1 0.02 -0.07 0.05 -0.04 7.75 7.70 2k1sA16 HIS 146 H 0.18 0.19 -0.01 -0.55 8.41 8.23 2k1sA16 HIS 146 HA 0.05 0.12 0.58 -0.75 4.63 4.62 2k1sA16 HIS 146 HB2 0.06 0.01 0.03 -0.04 3.26 3.32 2k1sA16 HIS 146 HB3 0.09 -0.00 0.08 -0.04 3.20 3.32 2k1sA16 HIS 146 HD2 0.12 0.00 -0.22 -0.04 6.97 6.83 2k1sA16 HIS 146 HE1 0.04 -0.01 -0.01 -0.04 7.75 7.73 2k1sA16 HIS 147 H 0.33 0.10 -0.03 -0.55 8.41 8.26 2k1sA16 HIS 147 HA 0.12 0.11 0.83 -0.75 4.63 4.94 2k1sA16 HIS 147 HB2 0.20 -0.02 0.02 -0.04 3.26 3.42 2k1sA16 HIS 147 HB3 0.15 0.04 0.16 -0.04 3.20 3.51 2k1sA16 HIS 147 HD2 0.08 0.03 -0.07 -0.04 6.97 6.96 2k1sA16 HIS 147 HE1 0.12 -0.01 -0.01 -0.04 7.75 7.81 2k1sA16 HIS 148 H -0.17 0.14 0.03 -0.55 8.41 7.86 2k1sA16 HIS 148 HA -0.19 -0.05 0.35 -0.75 4.63 4.00 2k1sA16 HIS 148 HB2 -0.17 0.16 -0.16 -0.04 3.26 3.06 2k1sA16 HIS 148 HB3 -0.15 -0.00 0.06 -0.04 3.20 3.06 2k1sA16 HIS 148 HD2 -0.84 -0.03 -0.08 -0.04 6.97 5.97 2k1sA16 HIS 148 HE1 -0.08 -0.01 -0.00 -0.04 7.75 7.61 2k1sA16 HIS 149 H -0.27 0.17 -0.03 -0.55 8.41 7.73 2k1sA16 HIS 149 HA -0.12 0.26 0.53 -0.75 4.63 4.54 2k1sA16 HIS 149 HB2 0.04 -0.01 0.03 -0.04 3.26 3.29 2k1sA16 HIS 149 HB3 0.08 0.19 -0.23 -0.04 3.20 3.19 2k1sA16 HIS 149 HD2 -0.08 0.01 -0.12 -0.04 6.97 6.73 2k1sA16 HIS 149 HE1 -0.03 -0.03 0.01 -0.04 7.75 7.67