============================================================================= 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 0.253 -23.215 -3.044 -99.200 -91.000 TYR 2 0.840 2.398 -18.729 5.031 -99.200 -91.000 PHE 38 1.000 -3.739 7.905 -0.591 -99.200 -91.000 TYR 63 0.840 -5.019 -18.036 -0.161 -99.200 -91.000 TYR 73 0.840 7.800 4.521 1.477 -99.200 -91.000 HIS 80 0.900 10.318 14.811 12.092 -99.200 -91.000 HIS 144 0.900 3.751 -13.173 19.701 -99.200 -91.000 HIS 145 0.900 2.652 -20.948 19.856 -99.200 -91.000 HIS 146 0.900 -0.930 -16.908 24.876 -99.200 -91.000 HIS 147 0.900 9.471 -16.015 25.728 -99.200 -91.000 HIS 148 0.900 4.029 -10.556 26.041 -99.200 -91.000 HIS 149 0.900 6.939 -11.812 32.420 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1sA20 TYR 1 HA 0.01 -0.21 0.22 -0.75 4.56 3.83 2k1sA20 TYR 1 HB2 0.01 0.01 0.08 -0.04 3.06 3.11 2k1sA20 TYR 1 HB3 0.01 0.05 0.16 -0.04 2.98 3.16 2k1sA20 TYR 1 HD2 -0.02 0.02 -0.01 -0.04 7.15 7.10 2k1sA20 TYR 1 HE2 -0.02 0.04 -0.03 -0.04 6.85 6.80 2k1sA20 TYR 2 H -0.05 -0.17 0.10 -0.55 8.29 7.61 2k1sA20 TYR 2 HA -0.10 0.27 0.83 -0.75 4.56 4.82 2k1sA20 TYR 2 HB2 -0.02 0.11 -0.18 -0.04 3.06 2.93 2k1sA20 TYR 2 HB3 -0.05 -0.16 0.15 -0.04 2.98 2.87 2k1sA20 TYR 2 HD2 -0.02 -0.01 -0.16 -0.04 7.15 6.92 2k1sA20 TYR 2 HE2 0.00 0.02 -0.02 -0.04 6.85 6.81 2k1sA20 MET 3 H 0.09 0.16 0.20 -0.55 8.47 8.38 2k1sA20 MET 3 HA -0.06 0.27 0.87 -0.75 4.52 4.85 2k1sA20 MET 3 HB2 0.02 0.06 0.08 -0.04 2.15 2.27 2k1sA20 MET 3 HB3 0.01 0.03 0.10 -0.04 2.03 2.13 2k1sA20 MET 3 HG2 0.14 0.06 -0.09 -0.04 2.63 2.69 2k1sA20 MET 3 HG3 0.41 -0.08 -0.18 -0.04 2.56 2.66 2k1sA20 MET 3 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 2k1sA20 ASP 4 H -0.10 -0.07 0.06 -0.55 8.40 7.73 2k1sA20 ASP 4 HA -0.06 0.18 0.47 -0.75 4.63 4.46 2k1sA20 ASP 4 HB2 -0.07 0.10 0.02 -0.04 2.71 2.71 2k1sA20 ASP 4 HB3 -0.04 0.11 0.13 -0.04 2.70 2.86 2k1sA20 VAL 5 H -0.40 0.14 -0.06 -0.55 8.24 7.38 2k1sA20 VAL 5 HA -0.12 0.10 0.38 -0.75 4.13 3.73 2k1sA20 VAL 5 HB -0.45 0.00 0.05 -0.04 2.12 1.69 2k1sA20 VAL 5 HG13 -0.56 0.02 -0.22 -0.04 0.97 0.18 2k1sA20 VAL 5 HG23 -0.02 0.02 0.01 -0.04 0.95 0.92 2k1sA20 GLN 6 H -0.23 -0.02 -1.01 -0.55 8.47 6.66 2k1sA20 GLN 6 HA -0.16 0.12 0.43 -0.75 4.36 3.99 2k1sA20 GLN 6 HB2 -0.15 -0.09 0.05 -0.04 2.15 1.91 2k1sA20 GLN 6 HB3 -0.08 0.04 -0.05 -0.04 2.02 1.90 2k1sA20 GLN 6 HG2 -0.18 0.08 0.04 -0.04 2.40 2.30 2k1sA20 GLN 6 HG3 -0.12 0.03 0.02 -0.04 2.39 2.27 2k1sA20 GLN 6 HE21 -0.50 0.50 0.13 -0.04 6.97 7.06 2k1sA20 GLN 6 HE22 -1.01 -0.07 -0.09 -0.04 7.69 6.48 2k1sA20 GLU 7 H -0.08 0.46 -0.10 -0.55 8.60 8.34 2k1sA20 GLU 7 HA -0.03 0.08 0.56 -0.75 4.29 4.15 2k1sA20 GLU 7 HB2 -0.02 -0.03 0.02 -0.04 2.09 2.02 2k1sA20 GLU 7 HB3 -0.03 0.09 0.11 -0.04 1.99 2.12 2k1sA20 GLU 7 HG2 -0.04 0.31 0.20 -0.04 2.34 2.77 2k1sA20 GLU 7 HG3 -0.03 -0.02 -0.28 -0.04 2.34 1.97 2k1sA20 ALA 8 H -0.06 0.33 -0.24 -0.55 8.40 7.88 2k1sA20 ALA 8 HA -0.02 0.06 0.41 -0.75 4.34 4.04 2k1sA20 ALA 8 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 2k1sA20 LYS 9 H -0.05 0.45 -0.30 -0.55 8.42 7.96 2k1sA20 LYS 9 HA -0.00 0.03 0.39 -0.75 4.32 3.98 2k1sA20 LYS 9 HB2 -0.05 0.13 0.16 -0.04 1.87 2.06 2k1sA20 LYS 9 HB3 -0.03 0.13 0.16 -0.04 1.79 2.02 2k1sA20 LYS 9 HG2 0.06 0.02 -0.01 -0.04 1.46 1.49 2k1sA20 LYS 9 HG3 0.02 -0.03 -0.10 -0.04 1.46 1.32 2k1sA20 LYS 9 HD2 0.06 0.00 -0.01 -0.04 1.69 1.70 2k1sA20 LYS 9 HD3 0.03 -0.03 0.03 -0.04 1.68 1.66 2k1sA20 LYS 9 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 2k1sA20 LYS 9 HE3 0.16 0.02 -0.04 -0.04 2.99 3.10 2k1sA20 LEU 10 H -0.02 0.52 -0.22 -0.55 8.37 8.10 2k1sA20 LEU 10 HA 0.00 0.03 0.41 -0.75 4.35 4.04 2k1sA20 LEU 10 HB2 -0.01 0.08 0.15 -0.04 1.64 1.82 2k1sA20 LEU 10 HB3 -0.00 -0.04 0.01 -0.04 1.64 1.58 2k1sA20 LEU 10 HG -0.01 0.26 0.12 -0.04 1.64 1.96 2k1sA20 LEU 10 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.80 2k1sA20 LEU 10 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 2k1sA20 ARG 11 H -0.01 0.58 -0.22 -0.55 8.46 8.25 2k1sA20 ARG 11 HA -0.00 0.10 0.29 -0.75 4.34 3.98 2k1sA20 ARG 11 HB2 -0.01 0.05 0.10 -0.04 1.90 2.00 2k1sA20 ARG 11 HB3 -0.01 0.04 0.05 -0.04 1.80 1.85 2k1sA20 ARG 11 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.62 2k1sA20 ARG 11 HG3 -0.00 0.00 0.09 -0.04 1.67 1.72 2k1sA20 ARG 11 HD2 -0.00 -0.04 0.00 -0.04 3.22 3.14 2k1sA20 ARG 11 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.15 2k1sA20 ASP 12 H -0.00 0.29 -0.65 -0.55 8.40 7.49 2k1sA20 ASP 12 HA 0.00 0.06 0.68 -0.75 4.63 4.61 2k1sA20 ASP 12 HB2 0.00 0.00 0.05 -0.04 2.71 2.73 2k1sA20 ASP 12 HB3 0.00 0.13 0.12 -0.04 2.70 2.91 2k1sA20 LYS 13 H 0.00 0.32 -0.16 -0.55 8.42 8.03 2k1sA20 LYS 13 HA 0.00 0.06 0.52 -0.75 4.32 4.15 2k1sA20 LYS 13 HB2 0.01 0.10 0.11 -0.04 1.87 2.04 2k1sA20 LYS 13 HB3 0.00 0.00 0.13 -0.04 1.79 1.89 2k1sA20 LYS 13 HG2 0.01 0.01 -0.03 -0.04 1.46 1.40 2k1sA20 LYS 13 HG3 0.00 -0.04 -0.07 -0.04 1.46 1.31 2k1sA20 LYS 13 HD2 0.00 0.01 0.08 -0.04 1.69 1.74 2k1sA20 LYS 13 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 2k1sA20 LYS 13 HE2 0.00 0.02 0.04 -0.04 2.99 3.01 2k1sA20 LYS 13 HE3 0.00 -0.02 0.03 -0.04 2.99 2.95 2k1sA20 MET 14 H 0.00 0.77 -0.02 -0.55 8.47 8.68 2k1sA20 MET 14 HA -0.00 0.10 0.89 -0.75 4.52 4.76 2k1sA20 MET 14 HB2 -0.00 -0.13 0.10 -0.04 2.15 2.08 2k1sA20 MET 14 HB3 -0.00 0.03 -0.07 -0.04 2.03 1.94 2k1sA20 MET 14 HG2 0.00 0.21 0.15 -0.04 2.63 2.95 2k1sA20 MET 14 HG3 0.00 -0.02 0.10 -0.04 2.56 2.60 2k1sA20 MET 14 HE3 -0.00 0.02 -0.06 -0.04 2.10 2.01 2k1sA20 ARG 15 H -0.00 0.19 -0.18 -0.55 8.46 7.91 2k1sA20 ARG 15 HA -0.00 0.21 0.79 -0.75 4.34 4.58 2k1sA20 ARG 15 HB2 -0.00 0.47 0.13 -0.04 1.90 2.46 2k1sA20 ARG 15 HB3 -0.00 -0.20 0.18 -0.04 1.80 1.74 2k1sA20 ARG 15 HG2 -0.00 -0.07 -0.10 -0.04 1.67 1.46 2k1sA20 ARG 15 HG3 -0.00 0.01 0.08 -0.04 1.67 1.71 2k1sA20 ARG 15 HD2 -0.00 -0.07 0.01 -0.04 3.22 3.12 2k1sA20 ARG 15 HD3 -0.00 0.12 0.05 -0.04 3.22 3.35 2k1sA20 GLY 16 H -0.00 0.17 0.08 -0.55 8.43 8.12 2k1sA20 GLY 16 HA2 -0.00 0.20 0.60 -0.51 4.01 4.30 2k1sA20 GLY 16 HA3 -0.00 0.03 0.35 -0.51 4.01 3.88 2k1sA20 THR 17 H -0.00 0.15 -0.80 -0.55 8.28 7.08 2k1sA20 THR 17 HA -0.00 0.14 0.55 -0.75 4.39 4.32 2k1sA20 THR 17 HB -0.01 0.04 -0.01 -0.04 4.32 4.31 2k1sA20 THR 17 HG23 -0.00 -0.00 0.01 -0.04 1.22 1.18 2k1sA20 GLY 18 H -0.00 0.21 -0.11 -0.55 8.43 7.98 2k1sA20 GLY 18 HA2 0.00 0.02 0.24 -0.51 4.01 3.76 2k1sA20 GLY 18 HA3 0.00 0.16 0.65 -0.51 4.01 4.31 2k1sA20 VAL 19 H 0.00 -0.03 -0.00 -0.55 8.24 7.66 2k1sA20 VAL 19 HA 0.01 0.19 0.66 -0.75 4.13 4.24 2k1sA20 VAL 19 HB 0.00 0.06 0.07 -0.04 2.12 2.21 2k1sA20 VAL 19 HG13 0.01 0.00 -0.31 -0.04 0.97 0.63 2k1sA20 VAL 19 HG23 -0.00 -0.02 -0.05 -0.04 0.95 0.84 2k1sA20 SER 20 H 0.01 0.71 0.32 -0.55 8.46 8.95 2k1sA20 SER 20 HA 0.00 0.17 0.94 -0.75 4.49 4.85 2k1sA20 SER 20 HB2 0.00 -0.07 0.24 -0.04 3.95 4.08 2k1sA20 SER 20 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 2k1sA20 VAL 21 H 0.00 0.26 0.14 -0.55 8.24 8.09 2k1sA20 VAL 21 HA 0.00 0.13 0.80 -0.75 4.13 4.31 2k1sA20 VAL 21 HB -0.00 -0.01 0.16 -0.04 2.12 2.23 2k1sA20 VAL 21 HG13 -0.01 0.00 -0.09 -0.04 0.97 0.83 2k1sA20 VAL 21 HG23 -0.00 0.02 -0.12 -0.04 0.95 0.81 2k1sA20 THR 22 H 0.00 0.66 0.38 -0.55 8.28 8.77 2k1sA20 THR 22 HA -0.00 0.14 0.93 -0.75 4.39 4.70 2k1sA20 THR 22 HB 0.00 -0.02 0.05 -0.04 4.32 4.31 2k1sA20 THR 22 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 2k1sA20 ARG 23 H -0.01 0.15 0.16 -0.55 8.46 8.21 2k1sA20 ARG 23 HA -0.01 0.21 0.94 -0.75 4.34 4.73 2k1sA20 ARG 23 HB2 -0.01 -0.05 0.11 -0.04 1.90 1.91 2k1sA20 ARG 23 HB3 -0.01 0.12 -0.06 -0.04 1.80 1.81 2k1sA20 ARG 23 HG2 -0.01 -0.05 -0.05 -0.04 1.67 1.53 2k1sA20 ARG 23 HG3 -0.01 -0.01 -0.02 -0.04 1.67 1.59 2k1sA20 ARG 23 HD2 -0.01 -0.02 -0.12 -0.04 3.22 3.03 2k1sA20 ARG 23 HD3 -0.02 -0.05 -0.06 -0.04 3.22 3.04 2k1sA20 SER 24 H -0.01 0.60 -0.08 -0.55 8.46 8.43 2k1sA20 SER 24 HA -0.00 0.17 0.85 -0.75 4.49 4.75 2k1sA20 SER 24 HB2 -0.00 -0.00 0.02 -0.04 3.95 3.93 2k1sA20 SER 24 HB3 0.00 0.06 -0.12 -0.04 3.93 3.83 2k1sA20 GLY 25 H -0.01 0.21 -0.06 -0.55 8.43 8.03 2k1sA20 GLY 25 HA2 -0.01 0.05 0.36 -0.51 4.01 3.90 2k1sA20 GLY 25 HA3 -0.01 0.03 0.58 -0.51 4.01 4.10 2k1sA20 ASP 26 H -0.02 0.17 0.33 -0.55 8.40 8.33 2k1sA20 ASP 26 HA -0.02 0.19 0.88 -0.75 4.63 4.91 2k1sA20 ASP 26 HB2 -0.04 -0.03 0.03 -0.04 2.71 2.64 2k1sA20 ASP 26 HB3 -0.04 0.02 0.09 -0.04 2.70 2.73 2k1sA20 ASN 27 H -0.02 0.36 0.12 -0.55 8.53 8.44 2k1sA20 ASN 27 HA -0.01 0.21 0.64 -0.75 4.76 4.84 2k1sA20 ASN 27 HB2 -0.00 0.07 0.14 -0.04 2.88 3.05 2k1sA20 ASN 27 HB3 -0.00 0.03 0.08 -0.04 2.79 2.87 2k1sA20 ASN 27 HD21 -0.01 0.07 0.17 -0.04 7.03 7.22 2k1sA20 ASN 27 HD22 -0.02 -0.01 0.05 -0.04 7.74 7.72 2k1sA20 ILE 28 H 0.00 0.50 0.29 -0.55 8.25 8.49 2k1sA20 ILE 28 HA -0.00 0.17 1.02 -0.75 4.18 4.61 2k1sA20 ILE 28 HB 0.00 -0.02 0.17 -0.04 1.89 2.00 2k1sA20 ILE 28 HG12 -0.01 0.03 -0.11 -0.04 1.49 1.36 2k1sA20 ILE 28 HG13 -0.01 0.01 -0.28 -0.04 1.21 0.90 2k1sA20 ILE 28 HG23 -0.00 -0.00 -0.17 -0.04 0.93 0.71 2k1sA20 ILE 28 HD13 -0.02 0.03 -0.05 -0.04 0.88 0.80 2k1sA20 ILE 29 H 0.00 0.84 0.32 -0.55 8.25 8.86 2k1sA20 ILE 29 HA 0.02 0.20 0.99 -0.75 4.18 4.64 2k1sA20 ILE 29 HB 0.01 0.02 0.10 -0.04 1.89 1.97 2k1sA20 ILE 29 HG12 0.03 0.03 -0.15 -0.04 1.49 1.36 2k1sA20 ILE 29 HG13 0.01 -0.08 -0.27 -0.04 1.21 0.83 2k1sA20 ILE 29 HG23 0.04 -0.01 -0.24 -0.04 0.93 0.67 2k1sA20 ILE 29 HD13 0.02 0.00 -0.13 -0.04 0.88 0.73 2k1sA20 LEU 30 H 0.02 0.76 0.24 -0.55 8.37 8.85 2k1sA20 LEU 30 HA 0.01 0.20 0.95 -0.75 4.35 4.76 2k1sA20 LEU 30 HB2 0.02 -0.00 0.31 -0.04 1.64 1.93 2k1sA20 LEU 30 HB3 0.02 -0.00 0.04 -0.04 1.64 1.66 2k1sA20 LEU 30 HG 0.01 -0.01 -0.11 -0.04 1.64 1.50 2k1sA20 LEU 30 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2k1sA20 LEU 30 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 2k1sA20 ASN 31 H 0.02 0.72 0.15 -0.55 8.53 8.87 2k1sA20 ASN 31 HA 0.06 0.01 0.59 -0.75 4.76 4.67 2k1sA20 ASN 31 HB2 0.01 -0.00 0.06 -0.04 2.88 2.91 2k1sA20 ASN 31 HB3 0.01 0.01 0.29 -0.04 2.79 3.06 2k1sA20 ASN 31 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.89 2k1sA20 ASN 31 HD22 -0.03 0.03 -0.10 -0.04 7.74 7.60 2k1sA20 MET 32 H 0.06 0.54 0.32 -0.55 8.47 8.85 2k1sA20 MET 32 HA 0.03 0.16 0.93 -0.75 4.52 4.88 2k1sA20 MET 32 HB2 0.06 0.16 0.26 -0.04 2.15 2.59 2k1sA20 MET 32 HB3 0.03 -0.01 -0.02 -0.04 2.03 1.98 2k1sA20 MET 32 HG2 0.01 -0.03 -0.11 -0.04 2.63 2.46 2k1sA20 MET 32 HG3 0.03 0.07 -0.09 -0.04 2.56 2.53 2k1sA20 MET 32 HE3 -0.04 0.01 -0.05 -0.04 2.10 1.97 2k1sA20 PRO 33 HA 0.05 0.10 0.52 -0.51 4.44 4.60 2k1sA20 PRO 33 HB2 0.03 -0.14 0.04 -0.04 2.28 2.17 2k1sA20 PRO 33 HB3 0.02 0.06 0.13 -0.04 2.02 2.20 2k1sA20 PRO 33 HG2 0.01 0.17 0.11 -0.04 2.03 2.29 2k1sA20 PRO 33 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 2k1sA20 PRO 33 HD2 0.02 0.02 0.05 -0.04 3.68 3.72 2k1sA20 PRO 33 HD3 0.02 0.43 0.29 -0.04 3.65 4.35 2k1sA20 ASN 34 H 0.08 0.42 0.34 -0.55 8.53 8.81 2k1sA20 ASN 34 HA 0.20 -0.01 0.42 -0.75 4.76 4.61 2k1sA20 ASN 34 HB2 0.08 0.09 0.06 -0.04 2.88 3.07 2k1sA20 ASN 34 HB3 0.06 0.01 0.15 -0.04 2.79 2.97 2k1sA20 ASN 34 HD21 0.05 -0.11 -0.24 -0.04 7.03 6.69 2k1sA20 ASN 34 HD22 0.06 0.38 -0.09 -0.04 7.74 8.06 2k1sA20 ASN 35 H 0.05 0.08 -0.32 -0.55 8.53 7.79 2k1sA20 ASN 35 HA 0.03 0.06 0.27 -0.75 4.76 4.37 2k1sA20 ASN 35 HB2 0.02 0.00 0.00 -0.04 2.88 2.87 2k1sA20 ASN 35 HB3 0.02 0.02 -0.00 -0.04 2.79 2.78 2k1sA20 ASN 35 HD21 0.01 0.02 0.00 -0.04 7.03 7.02 2k1sA20 ASN 35 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 2k1sA20 VAL 36 H 0.03 0.39 -0.41 -0.55 8.24 7.70 2k1sA20 VAL 36 HA -0.00 0.16 0.81 -0.75 4.13 4.35 2k1sA20 VAL 36 HB -0.01 -0.04 0.07 -0.04 2.12 2.09 2k1sA20 VAL 36 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 2k1sA20 VAL 36 HG23 0.00 -0.02 -0.15 -0.04 0.95 0.74 2k1sA20 THR 37 H 0.03 0.41 -0.18 -0.55 8.28 7.98 2k1sA20 THR 37 HA -0.15 0.07 0.98 -0.75 4.39 4.54 2k1sA20 THR 37 HB 0.12 -0.01 -0.01 -0.04 4.32 4.38 2k1sA20 THR 37 HG23 -0.37 -0.02 -0.11 -0.04 1.22 0.69 2k1sA20 PHE 38 H 0.14 0.44 0.24 -0.55 8.34 8.61 2k1sA20 PHE 38 HA 0.00 0.29 0.95 -0.75 4.62 5.11 2k1sA20 PHE 38 HB2 0.01 0.06 -0.00 -0.04 3.15 3.17 2k1sA20 PHE 38 HB3 0.00 -0.10 0.09 -0.04 3.06 3.01 2k1sA20 PHE 38 HD2 0.00 -0.11 -0.15 -0.04 7.28 6.98 2k1sA20 PHE 38 HE2 0.00 -0.02 -0.16 -0.04 7.38 7.15 2k1sA20 PHE 38 HZ -0.01 0.22 -0.05 -0.04 7.32 7.44 2k1sA20 ASP 39 H 0.23 0.08 0.07 -0.55 8.40 8.23 2k1sA20 ASP 39 HA 0.06 0.23 0.65 -0.75 4.63 4.82 2k1sA20 ASP 39 HB2 0.04 -0.13 0.22 -0.04 2.71 2.81 2k1sA20 ASP 39 HB3 0.06 0.11 0.08 -0.04 2.70 2.91 2k1sA20 SER 40 H 0.04 0.07 0.13 -0.55 8.46 8.16 2k1sA20 SER 40 HA 0.03 0.15 0.35 -0.75 4.49 4.27 2k1sA20 SER 40 HB2 0.02 0.02 0.13 -0.04 3.95 4.08 2k1sA20 SER 40 HB3 0.02 -0.09 0.11 -0.04 3.93 3.92 2k1sA20 SER 41 H 0.02 -0.28 -0.06 -0.55 8.46 7.59 2k1sA20 SER 41 HA -0.03 0.22 0.51 -0.75 4.49 4.44 2k1sA20 SER 41 HB2 -0.01 -0.09 -0.11 -0.04 3.95 3.70 2k1sA20 SER 41 HB3 -0.03 -0.00 0.02 -0.04 3.93 3.87 2k1sA20 SER 42 H 0.01 -0.26 0.08 -0.55 8.46 7.75 2k1sA20 SER 42 HA -0.03 0.16 0.30 -0.75 4.49 4.16 2k1sA20 SER 42 HB2 0.03 -0.04 0.03 -0.04 3.95 3.94 2k1sA20 SER 42 HB3 0.02 0.01 0.07 -0.04 3.93 3.99 2k1sA20 ALA 43 H -0.00 0.14 0.03 -0.55 8.40 8.03 2k1sA20 ALA 43 HA -0.06 0.22 0.76 -0.75 4.34 4.51 2k1sA20 ALA 43 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 2k1sA20 THR 44 H 0.34 0.28 -0.32 -0.55 8.28 8.04 2k1sA20 THR 44 HA 0.11 0.18 0.81 -0.75 4.39 4.74 2k1sA20 THR 44 HB 0.09 -0.11 -0.00 -0.04 4.32 4.26 2k1sA20 THR 44 HG23 0.03 0.05 -0.13 -0.04 1.22 1.13 2k1sA20 LEU 45 H 0.00 0.14 0.04 -0.55 8.37 8.01 2k1sA20 LEU 45 HA -0.40 0.29 0.54 -0.75 4.35 4.02 2k1sA20 LEU 45 HB2 -0.08 -0.04 0.07 -0.04 1.64 1.55 2k1sA20 LEU 45 HB3 -0.18 0.03 -0.01 -0.04 1.64 1.44 2k1sA20 LEU 45 HG -0.07 -0.07 -0.07 -0.04 1.64 1.39 2k1sA20 LEU 45 HD13 -0.06 0.04 -0.07 -0.04 0.93 0.80 2k1sA20 LEU 45 HD23 -0.60 0.01 -0.17 -0.04 0.89 0.08 2k1sA20 LYS 46 H -0.18 0.69 0.24 -0.55 8.42 8.61 2k1sA20 LYS 46 HA -0.03 0.15 0.54 -0.75 4.32 4.22 2k1sA20 LYS 46 HB2 -0.07 -0.03 -0.05 -0.04 1.87 1.68 2k1sA20 LYS 46 HB3 -0.03 -0.06 0.02 -0.04 1.79 1.68 2k1sA20 LYS 46 HG2 -0.01 -0.06 -0.20 -0.04 1.46 1.16 2k1sA20 LYS 46 HG3 -0.04 0.07 -0.51 -0.04 1.46 0.95 2k1sA20 LYS 46 HD2 0.02 0.34 -0.09 -0.04 1.69 1.92 2k1sA20 LYS 46 HD3 -0.01 -0.12 -0.29 -0.04 1.68 1.21 2k1sA20 LYS 46 HE2 -0.01 -0.16 -0.01 -0.04 2.99 2.78 2k1sA20 LYS 46 HE3 0.00 -0.07 -0.02 -0.04 2.99 2.86 2k1sA20 PRO 47 HA -0.03 0.10 0.41 -0.51 4.44 4.41 2k1sA20 PRO 47 HB2 -0.02 -0.00 0.08 -0.04 2.28 2.31 2k1sA20 PRO 47 HB3 -0.01 0.07 0.09 -0.04 2.02 2.12 2k1sA20 PRO 47 HG2 -0.01 0.05 0.09 -0.04 2.03 2.13 2k1sA20 PRO 47 HG3 -0.01 0.08 0.10 -0.04 2.03 2.15 2k1sA20 PRO 47 HD2 -0.02 0.10 0.21 -0.04 3.68 3.93 2k1sA20 PRO 47 HD3 -0.02 0.23 0.20 -0.04 3.65 4.03 2k1sA20 ALA 48 H -0.03 0.15 -0.17 -0.55 8.40 7.81 2k1sA20 ALA 48 HA -0.02 0.09 0.45 -0.75 4.34 4.10 2k1sA20 ALA 48 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 2k1sA20 GLY 49 H -0.06 -0.03 -0.33 -0.55 8.43 7.46 2k1sA20 GLY 49 HA2 -0.06 0.12 0.56 -0.51 4.01 4.11 2k1sA20 GLY 49 HA3 -0.12 0.10 0.47 -0.51 4.01 3.96 2k1sA20 ALA 50 H -0.08 0.91 -0.01 -0.55 8.40 8.67 2k1sA20 ALA 50 HA -0.08 0.02 0.40 -0.75 4.34 3.93 2k1sA20 ALA 50 HB3 -0.05 0.01 -0.00 -0.04 1.41 1.33 2k1sA20 ASN 51 H -0.04 0.47 -0.29 -0.55 8.53 8.12 2k1sA20 ASN 51 HA -0.02 0.03 0.44 -0.75 4.76 4.45 2k1sA20 ASN 51 HB2 -0.02 0.08 0.14 -0.04 2.88 3.04 2k1sA20 ASN 51 HB3 -0.02 0.09 0.14 -0.04 2.79 2.97 2k1sA20 ASN 51 HD21 -0.01 0.07 -0.20 -0.04 7.03 6.84 2k1sA20 ASN 51 HD22 -0.01 -0.02 -0.06 -0.04 7.74 7.61 2k1sA20 THR 52 H -0.03 0.45 -0.31 -0.55 8.28 7.83 2k1sA20 THR 52 HA -0.01 0.03 0.49 -0.75 4.39 4.14 2k1sA20 THR 52 HB -0.03 0.18 0.19 -0.04 4.32 4.62 2k1sA20 THR 52 HG23 -0.01 -0.04 -0.05 -0.04 1.22 1.08 2k1sA20 LEU 53 H -0.04 0.58 -0.12 -0.55 8.37 8.24 2k1sA20 LEU 53 HA -0.02 -0.01 0.43 -0.75 4.35 4.00 2k1sA20 LEU 53 HB2 -0.04 0.17 0.17 -0.04 1.64 1.90 2k1sA20 LEU 53 HB3 -0.03 -0.05 0.01 -0.04 1.64 1.54 2k1sA20 LEU 53 HG -0.08 0.29 0.03 -0.04 1.64 1.85 2k1sA20 LEU 53 HD13 -0.10 -0.02 -0.02 -0.04 0.93 0.75 2k1sA20 LEU 53 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.78 2k1sA20 THR 54 H -0.02 0.55 -0.27 -0.55 8.28 7.98 2k1sA20 THR 54 HA -0.01 0.03 0.41 -0.75 4.39 4.07 2k1sA20 THR 54 HB -0.01 0.20 0.14 -0.04 4.32 4.60 2k1sA20 THR 54 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.12 2k1sA20 GLY 55 H -0.01 0.38 -0.33 -0.55 8.43 7.93 2k1sA20 GLY 55 HA2 -0.00 0.02 0.45 -0.51 4.01 3.97 2k1sA20 GLY 55 HA3 -0.00 0.08 0.31 -0.51 4.01 3.88 2k1sA20 VAL 56 H -0.00 0.53 -0.11 -0.55 8.24 8.11 2k1sA20 VAL 56 HA 0.01 0.00 0.46 -0.75 4.13 3.84 2k1sA20 VAL 56 HB -0.00 0.15 0.16 -0.04 2.12 2.39 2k1sA20 VAL 56 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 2k1sA20 VAL 56 HG23 -0.00 0.07 0.02 -0.04 0.95 1.00 2k1sA20 ALA 57 H -0.00 0.72 -0.12 -0.55 8.40 8.45 2k1sA20 ALA 57 HA 0.01 -0.02 0.27 -0.75 4.34 3.85 2k1sA20 ALA 57 HB3 -0.00 0.04 0.04 -0.04 1.41 1.44 2k1sA20 MET 58 H 0.00 0.43 -0.42 -0.55 8.47 7.93 2k1sA20 MET 58 HA -0.00 0.09 0.50 -0.75 4.52 4.35 2k1sA20 MET 58 HB2 0.01 0.15 0.17 -0.04 2.15 2.44 2k1sA20 MET 58 HB3 0.00 -0.08 0.02 -0.04 2.03 1.93 2k1sA20 MET 58 HG2 -0.00 0.34 0.08 -0.04 2.63 3.01 2k1sA20 MET 58 HG3 -0.00 -0.09 0.00 -0.04 2.56 2.43 2k1sA20 MET 58 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.03 2k1sA20 VAL 59 H 0.02 0.47 -0.14 -0.55 8.24 8.04 2k1sA20 VAL 59 HA 0.08 0.01 0.49 -0.75 4.13 3.95 2k1sA20 VAL 59 HB 0.04 0.13 0.15 -0.04 2.12 2.40 2k1sA20 VAL 59 HG13 0.07 -0.02 -0.02 -0.04 0.97 0.96 2k1sA20 VAL 59 HG23 0.03 0.08 0.03 -0.04 0.95 1.05 2k1sA20 LEU 60 H 0.03 0.60 -0.14 -0.55 8.37 8.31 2k1sA20 LEU 60 HA 0.05 0.13 0.37 -0.75 4.35 4.15 2k1sA20 LEU 60 HB2 0.02 0.05 0.04 -0.04 1.64 1.71 2k1sA20 LEU 60 HB3 0.02 -0.02 -0.09 -0.04 1.64 1.51 2k1sA20 LEU 60 HG 0.02 -0.07 -0.09 -0.04 1.64 1.46 2k1sA20 LEU 60 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 2k1sA20 LEU 60 HD23 0.02 0.00 -0.10 -0.04 0.89 0.78 2k1sA20 LYS 61 H 0.00 0.33 -0.47 -0.55 8.42 7.74 2k1sA20 LYS 61 HA -0.02 0.05 0.58 -0.75 4.32 4.18 2k1sA20 LYS 61 HB2 -0.01 0.13 0.07 -0.04 1.87 2.02 2k1sA20 LYS 61 HB3 -0.02 0.03 0.13 -0.04 1.79 1.89 2k1sA20 LYS 61 HG2 -0.04 -0.07 -0.05 -0.04 1.46 1.27 2k1sA20 LYS 61 HG3 -0.02 0.06 0.10 -0.04 1.46 1.56 2k1sA20 LYS 61 HD2 -0.02 -0.05 0.00 -0.04 1.69 1.57 2k1sA20 LYS 61 HD3 -0.02 -0.10 0.02 -0.04 1.68 1.54 2k1sA20 LYS 61 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 2k1sA20 LYS 61 HE3 -0.01 -0.11 0.05 -0.04 2.99 2.87 2k1sA20 GLU 62 H -0.03 0.35 -0.28 -0.55 8.60 8.09 2k1sA20 GLU 62 HA -0.19 0.02 0.52 -0.75 4.29 3.88 2k1sA20 GLU 62 HB2 -0.06 0.16 0.16 -0.04 2.09 2.31 2k1sA20 GLU 62 HB3 -0.07 0.02 0.11 -0.04 1.99 2.01 2k1sA20 GLU 62 HG2 -0.10 -0.07 -0.00 -0.04 2.34 2.13 2k1sA20 GLU 62 HG3 -0.61 -0.03 -0.01 -0.04 2.34 1.65 2k1sA20 TYR 63 H 0.05 0.65 -0.12 -0.55 8.29 8.33 2k1sA20 TYR 63 HA -0.05 0.18 0.83 -0.75 4.56 4.76 2k1sA20 TYR 63 HB2 -0.05 0.03 0.18 -0.04 3.06 3.18 2k1sA20 TYR 63 HB3 -0.10 -0.09 0.08 -0.04 2.98 2.84 2k1sA20 TYR 63 HD2 -0.07 0.03 -0.00 -0.04 7.15 7.07 2k1sA20 TYR 63 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.72 2k1sA20 PRO 64 HA 0.03 0.24 0.54 -0.51 4.44 4.74 2k1sA20 PRO 64 HB2 0.01 -0.11 0.24 -0.04 2.28 2.37 2k1sA20 PRO 64 HB3 0.00 0.22 0.15 -0.04 2.02 2.35 2k1sA20 PRO 64 HG2 -0.01 -0.08 0.00 -0.04 2.03 1.91 2k1sA20 PRO 64 HG3 -0.03 0.16 0.00 -0.04 2.03 2.12 2k1sA20 PRO 64 HD2 -0.00 0.00 -0.00 -0.04 3.68 3.63 2k1sA20 PRO 64 HD3 -0.07 0.33 -0.31 -0.04 3.65 3.56 2k1sA20 LYS 65 H 0.06 0.28 -0.57 -0.55 8.42 7.63 2k1sA20 LYS 65 HA 0.06 0.21 0.82 -0.75 4.32 4.65 2k1sA20 LYS 65 HB2 -0.05 0.01 0.00 -0.04 1.87 1.80 2k1sA20 LYS 65 HB3 0.20 -0.01 0.20 -0.04 1.79 2.14 2k1sA20 LYS 65 HG2 0.00 -0.00 -0.19 -0.04 1.46 1.23 2k1sA20 LYS 65 HG3 -0.05 -0.02 -0.01 -0.04 1.46 1.34 2k1sA20 LYS 65 HD2 0.09 -0.00 0.01 -0.04 1.69 1.75 2k1sA20 LYS 65 HD3 0.05 0.14 -0.07 -0.04 1.68 1.75 2k1sA20 LYS 65 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.91 2k1sA20 LYS 65 HE3 0.01 0.03 -0.08 -0.04 2.99 2.91 2k1sA20 THR 66 H 0.06 0.22 -0.19 -0.55 8.28 7.83 2k1sA20 THR 66 HA 0.07 0.22 0.93 -0.75 4.39 4.86 2k1sA20 THR 66 HB 0.04 -0.03 -0.15 -0.04 4.32 4.13 2k1sA20 THR 66 HG23 0.10 -0.03 -0.27 -0.04 1.22 0.98 2k1sA20 ALA 67 H 0.02 0.77 0.28 -0.55 8.40 8.93 2k1sA20 ALA 67 HA 0.01 0.14 0.64 -0.75 4.34 4.38 2k1sA20 ALA 67 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.44 2k1sA20 VAL 68 H 0.01 0.78 0.34 -0.55 8.24 8.82 2k1sA20 VAL 68 HA 0.01 0.16 0.78 -0.75 4.13 4.33 2k1sA20 VAL 68 HB 0.01 -0.05 0.21 -0.04 2.12 2.25 2k1sA20 VAL 68 HG13 0.01 -0.03 -0.18 -0.04 0.97 0.73 2k1sA20 VAL 68 HG23 0.01 0.03 -0.09 -0.04 0.95 0.86 2k1sA20 ASN 69 H 0.01 0.66 0.20 -0.55 8.53 8.85 2k1sA20 ASN 69 HA -0.01 0.23 1.06 -0.75 4.76 5.29 2k1sA20 ASN 69 HB2 -0.00 0.01 0.06 -0.04 2.88 2.91 2k1sA20 ASN 69 HB3 0.00 -0.04 0.25 -0.04 2.79 2.96 2k1sA20 ASN 69 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.96 2k1sA20 ASN 69 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.59 2k1sA20 VAL 70 H -0.01 0.78 0.31 -0.55 8.24 8.77 2k1sA20 VAL 70 HA -0.00 0.23 0.93 -0.75 4.13 4.53 2k1sA20 VAL 70 HB -0.01 -0.10 0.15 -0.04 2.12 2.12 2k1sA20 VAL 70 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 2k1sA20 VAL 70 HG23 0.01 0.03 -0.20 -0.04 0.95 0.74 2k1sA20 ILE 71 H -0.05 0.63 0.31 -0.55 8.25 8.59 2k1sA20 ILE 71 HA -0.18 0.25 1.09 -0.75 4.18 4.59 2k1sA20 ILE 71 HB -0.21 -0.01 0.19 -0.04 1.89 1.82 2k1sA20 ILE 71 HG12 -0.04 0.03 -0.14 -0.04 1.49 1.29 2k1sA20 ILE 71 HG13 -0.03 -0.00 -0.02 -0.04 1.21 1.12 2k1sA20 ILE 71 HG23 -0.53 -0.00 -0.06 -0.04 0.93 0.30 2k1sA20 ILE 71 HD13 -0.07 0.01 -0.07 -0.04 0.88 0.70 2k1sA20 GLY 72 H -0.24 0.43 0.32 -0.55 8.43 8.40 2k1sA20 GLY 72 HA2 -0.17 0.22 1.02 -0.51 4.01 4.56 2k1sA20 GLY 72 HA3 -0.16 0.02 0.35 -0.51 4.01 3.71 2k1sA20 TYR 73 H 0.01 0.76 0.40 -0.55 8.29 8.91 2k1sA20 TYR 73 HA -0.03 0.10 1.08 -0.75 4.56 4.96 2k1sA20 TYR 73 HB2 -0.01 -0.26 0.34 -0.04 3.06 3.09 2k1sA20 TYR 73 HB3 -0.02 0.17 0.25 -0.04 2.98 3.34 2k1sA20 TYR 73 HD2 -0.01 0.04 -0.03 -0.04 7.15 7.11 2k1sA20 TYR 73 HE2 -0.00 -0.06 -0.00 -0.04 6.85 6.74 2k1sA20 THR 74 H 0.04 0.11 0.05 -0.55 8.28 7.93 2k1sA20 THR 74 HA 0.01 0.23 0.91 -0.75 4.39 4.78 2k1sA20 THR 74 HB -0.02 -0.01 0.16 -0.04 4.32 4.40 2k1sA20 THR 74 HG23 -0.06 0.03 -0.07 -0.04 1.22 1.07 2k1sA20 ASP 75 H 0.06 0.34 -0.40 -0.55 8.40 7.85 2k1sA20 ASP 75 HA 0.02 0.08 0.21 -0.75 4.63 4.19 2k1sA20 ASP 75 HB2 0.00 -0.05 0.11 -0.04 2.71 2.74 2k1sA20 ASP 75 HB3 0.01 0.25 -0.03 -0.04 2.70 2.88 2k1sA20 SER 76 H 0.00 -0.15 0.33 -0.55 8.46 8.10 2k1sA20 SER 76 HA 0.00 0.14 0.54 -0.75 4.49 4.41 2k1sA20 SER 76 HB2 0.01 -0.06 -0.05 -0.04 3.95 3.80 2k1sA20 SER 76 HB3 0.01 -0.01 0.10 -0.04 3.93 3.99 2k1sA20 THR 77 H 0.00 -0.13 0.26 -0.55 8.28 7.87 2k1sA20 THR 77 HA 0.00 0.10 0.51 -0.75 4.39 4.25 2k1sA20 THR 77 HB 0.00 0.04 0.05 -0.04 4.32 4.37 2k1sA20 THR 77 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 2k1sA20 GLY 78 H 0.01 0.16 0.10 -0.55 8.43 8.15 2k1sA20 GLY 78 HA2 0.00 0.01 0.36 -0.51 4.01 3.88 2k1sA20 GLY 78 HA3 -0.00 0.22 0.92 -0.51 4.01 4.63 2k1sA20 GLY 79 H 0.00 0.43 -0.09 -0.55 8.43 8.24 2k1sA20 GLY 79 HA2 0.03 0.10 0.32 -0.51 4.01 3.95 2k1sA20 GLY 79 HA3 0.03 0.01 0.51 -0.51 4.01 4.05 2k1sA20 HIS 80 H 0.11 0.11 0.14 -0.55 8.41 8.23 2k1sA20 HIS 80 HA -0.00 0.31 0.80 -0.75 4.63 4.98 2k1sA20 HIS 80 HB2 -0.00 0.07 0.12 -0.04 3.26 3.41 2k1sA20 HIS 80 HB3 -0.00 -0.17 0.27 -0.04 3.20 3.25 2k1sA20 HIS 80 HD2 -0.01 -0.07 -0.05 -0.04 6.97 6.80 2k1sA20 HIS 80 HE1 -0.00 0.05 -0.00 -0.04 7.75 7.75 2k1sA20 ASP 81 H 0.20 0.16 0.16 -0.55 8.40 8.37 2k1sA20 ASP 81 HA 0.01 0.16 0.32 -0.75 4.63 4.36 2k1sA20 ASP 81 HB2 0.05 0.06 0.09 -0.04 2.71 2.87 2k1sA20 ASP 81 HB3 0.14 0.05 0.13 -0.04 2.70 2.98 2k1sA20 LEU 82 H 0.03 -0.01 -0.38 -0.55 8.37 7.46 2k1sA20 LEU 82 HA -0.00 0.11 0.28 -0.75 4.35 3.98 2k1sA20 LEU 82 HB2 0.01 -0.04 0.01 -0.04 1.64 1.59 2k1sA20 LEU 82 HB3 -0.00 -0.01 -0.11 -0.04 1.64 1.48 2k1sA20 LEU 82 HG 0.00 0.06 -0.06 -0.04 1.64 1.61 2k1sA20 LEU 82 HD13 -0.01 0.01 -0.19 -0.04 0.93 0.69 2k1sA20 LEU 82 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.85 2k1sA20 ASN 83 H -0.02 0.16 -0.29 -0.55 8.53 7.83 2k1sA20 ASN 83 HA -0.04 0.09 0.42 -0.75 4.76 4.48 2k1sA20 ASN 83 HB2 -0.04 0.03 0.09 -0.04 2.88 2.92 2k1sA20 ASN 83 HB3 -0.02 -0.02 0.04 -0.04 2.79 2.75 2k1sA20 ASN 83 HD21 -0.02 0.23 -0.01 -0.04 7.03 7.19 2k1sA20 ASN 83 HD22 -0.03 0.01 -0.12 -0.04 7.74 7.56 2k1sA20 MET 84 H -0.07 0.26 -0.38 -0.55 8.47 7.73 2k1sA20 MET 84 HA -0.09 0.08 0.40 -0.75 4.52 4.15 2k1sA20 MET 84 HB2 -0.11 -0.09 0.11 -0.04 2.15 2.01 2k1sA20 MET 84 HB3 -0.10 0.05 0.00 -0.04 2.03 1.94 2k1sA20 MET 84 HG2 -0.16 0.11 -0.17 -0.04 2.63 2.37 2k1sA20 MET 84 HG3 -0.21 0.07 0.04 -0.04 2.56 2.41 2k1sA20 MET 84 HE3 -0.10 -0.01 -0.00 -0.04 2.10 1.94 2k1sA20 ARG 85 H -0.04 0.69 -0.10 -0.55 8.46 8.46 2k1sA20 ARG 85 HA -0.04 0.04 0.51 -0.75 4.34 4.09 2k1sA20 ARG 85 HB2 -0.02 -0.05 0.08 -0.04 1.90 1.87 2k1sA20 ARG 85 HB3 -0.01 0.03 0.15 -0.04 1.80 1.93 2k1sA20 ARG 85 HG2 -0.02 0.28 0.26 -0.04 1.67 2.15 2k1sA20 ARG 85 HG3 -0.02 -0.02 -0.11 -0.04 1.67 1.47 2k1sA20 ARG 85 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2k1sA20 ARG 85 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2k1sA20 LEU 86 H -0.05 0.40 -0.22 -0.55 8.37 7.96 2k1sA20 LEU 86 HA -0.06 0.01 0.42 -0.75 4.35 3.98 2k1sA20 LEU 86 HB2 -0.04 0.04 0.11 -0.04 1.64 1.70 2k1sA20 LEU 86 HB3 -0.06 0.08 0.13 -0.04 1.64 1.75 2k1sA20 LEU 86 HG -0.11 0.05 -0.21 -0.04 1.64 1.33 2k1sA20 LEU 86 HD13 -0.06 -0.04 0.00 -0.04 0.93 0.80 2k1sA20 LEU 86 HD23 -0.05 0.03 -0.06 -0.04 0.89 0.77 2k1sA20 SER 87 H -0.08 0.57 -0.25 -0.55 8.46 8.16 2k1sA20 SER 87 HA -0.15 0.05 0.36 -0.75 4.49 4.00 2k1sA20 SER 87 HB2 -0.09 0.08 0.01 -0.04 3.95 3.91 2k1sA20 SER 87 HB3 -0.09 0.15 0.12 -0.04 3.93 4.07 2k1sA20 GLN 88 H -0.07 0.58 -0.27 -0.55 8.47 8.16 2k1sA20 GLN 88 HA -0.06 -0.08 0.39 -0.75 4.36 3.85 2k1sA20 GLN 88 HB2 -0.05 0.16 0.22 -0.04 2.15 2.43 2k1sA20 GLN 88 HB3 -0.04 0.13 0.22 -0.04 2.02 2.29 2k1sA20 GLN 88 HG2 -0.03 0.02 0.02 -0.04 2.40 2.37 2k1sA20 GLN 88 HG3 -0.02 0.00 -0.13 -0.04 2.39 2.20 2k1sA20 GLN 88 HE21 -0.03 -0.05 0.00 -0.04 6.97 6.86 2k1sA20 GLN 88 HE22 -0.03 0.11 -0.47 -0.04 7.69 7.26 2k1sA20 GLN 89 H -0.05 0.63 -0.10 -0.55 8.47 8.40 2k1sA20 GLN 89 HA -0.01 0.02 0.42 -0.75 4.36 4.04 2k1sA20 GLN 89 HB2 -0.04 0.11 0.13 -0.04 2.15 2.30 2k1sA20 GLN 89 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.98 2k1sA20 GLN 89 HG2 -0.01 -0.05 0.04 -0.04 2.40 2.34 2k1sA20 GLN 89 HG3 -0.03 0.31 0.13 -0.04 2.39 2.76 2k1sA20 GLN 89 HE21 -0.00 0.00 0.01 -0.04 6.97 6.93 2k1sA20 GLN 89 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2k1sA20 ARG 90 H -0.11 0.50 -0.31 -0.55 8.46 7.99 2k1sA20 ARG 90 HA -0.08 -0.01 0.44 -0.75 4.34 3.93 2k1sA20 ARG 90 HB2 -0.28 0.11 0.15 -0.04 1.90 1.84 2k1sA20 ARG 90 HB3 -0.83 -0.04 -0.06 -0.04 1.80 0.83 2k1sA20 ARG 90 HG2 -0.70 -0.10 -0.10 -0.04 1.67 0.74 2k1sA20 ARG 90 HG3 -0.26 0.12 -0.03 -0.04 1.67 1.47 2k1sA20 ARG 90 HD2 -0.33 0.25 -0.20 -0.04 3.22 2.89 2k1sA20 ARG 90 HD3 -0.26 -0.07 -0.27 -0.04 3.22 2.58 2k1sA20 ALA 91 H -0.06 0.72 -0.12 -0.55 8.40 8.38 2k1sA20 ALA 91 HA 0.05 0.03 0.37 -0.75 4.34 4.03 2k1sA20 ALA 91 HB3 -0.04 0.04 0.01 -0.04 1.41 1.38 2k1sA20 ASP 92 H 0.00 0.61 -0.18 -0.55 8.40 8.28 2k1sA20 ASP 92 HA 0.02 0.00 0.44 -0.75 4.63 4.33 2k1sA20 ASP 92 HB2 0.01 0.11 0.15 -0.04 2.71 2.94 2k1sA20 ASP 92 HB3 0.01 -0.03 0.05 -0.04 2.70 2.68 2k1sA20 SER 93 H 0.08 0.33 -0.55 -0.55 8.46 7.78 2k1sA20 SER 93 HA 0.07 0.03 0.53 -0.75 4.49 4.36 2k1sA20 SER 93 HB2 0.38 0.21 0.12 -0.04 3.95 4.62 2k1sA20 SER 93 HB3 0.18 -0.09 -0.02 -0.04 3.93 3.96 2k1sA20 VAL 94 H 0.15 0.45 -0.19 -0.55 8.24 8.10 2k1sA20 VAL 94 HA 0.01 0.03 0.44 -0.75 4.13 3.86 2k1sA20 VAL 94 HB 0.07 0.17 0.12 -0.04 2.12 2.43 2k1sA20 VAL 94 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 2k1sA20 VAL 94 HG23 0.17 0.05 -0.01 -0.04 0.95 1.11 2k1sA20 ALA 95 H 0.04 0.47 -0.15 -0.55 8.40 8.22 2k1sA20 ALA 95 HA 0.01 0.04 0.33 -0.75 4.34 3.96 2k1sA20 ALA 95 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2k1sA20 SER 96 H 0.02 0.72 -0.17 -0.55 8.46 8.48 2k1sA20 SER 96 HA 0.01 -0.02 0.34 -0.75 4.49 4.07 2k1sA20 SER 96 HB2 0.02 0.08 0.16 -0.04 3.95 4.16 2k1sA20 SER 96 HB3 0.02 0.09 0.14 -0.04 3.93 4.14 2k1sA20 ALA 97 H 0.01 0.42 -0.38 -0.55 8.40 7.90 2k1sA20 ALA 97 HA -0.00 0.01 0.39 -0.75 4.34 3.98 2k1sA20 ALA 97 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 2k1sA20 LEU 98 H 0.00 0.53 -0.09 -0.55 8.37 8.26 2k1sA20 LEU 98 HA -0.00 0.02 0.26 -0.75 4.35 3.87 2k1sA20 LEU 98 HB2 0.00 0.07 0.11 -0.04 1.64 1.79 2k1sA20 LEU 98 HB3 0.00 -0.02 -0.04 -0.04 1.64 1.54 2k1sA20 LEU 98 HG 0.00 0.30 0.07 -0.04 1.64 1.97 2k1sA20 LEU 98 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.75 2k1sA20 LEU 98 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.77 2k1sA20 ILE 99 H 0.00 0.75 -0.13 -0.55 8.25 8.32 2k1sA20 ILE 99 HA 0.00 0.19 0.48 -0.75 4.18 4.10 2k1sA20 ILE 99 HB 0.00 0.08 0.11 -0.04 1.89 2.04 2k1sA20 ILE 99 HG12 0.00 0.01 -0.07 -0.04 1.49 1.39 2k1sA20 ILE 99 HG13 0.01 0.21 0.02 -0.04 1.21 1.40 2k1sA20 ILE 99 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 2k1sA20 ILE 99 HD13 0.01 -0.04 -0.08 -0.04 0.88 0.72 2k1sA20 THR 100 H 0.00 0.56 -0.23 -0.55 8.28 8.06 2k1sA20 THR 100 HA -0.00 -0.01 0.44 -0.75 4.39 4.06 2k1sA20 THR 100 HB -0.00 0.11 0.15 -0.04 4.32 4.54 2k1sA20 THR 100 HG23 -0.00 -0.04 0.03 -0.04 1.22 1.17 2k1sA20 GLN 101 H -0.00 0.41 -0.37 -0.55 8.47 7.96 2k1sA20 GLN 101 HA -0.01 0.04 0.61 -0.75 4.36 4.25 2k1sA20 GLN 101 HB2 -0.00 0.07 0.08 -0.04 2.15 2.25 2k1sA20 GLN 101 HB3 -0.00 -0.02 -0.01 -0.04 2.02 1.95 2k1sA20 GLN 101 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 2k1sA20 GLN 101 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 2k1sA20 GLN 101 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 2k1sA20 GLN 101 HE22 -0.01 -0.05 -0.07 -0.04 7.69 7.51 2k1sA20 GLY 102 H -0.00 0.29 -0.60 -0.55 8.43 7.57 2k1sA20 GLY 102 HA2 -0.00 -0.01 0.24 -0.51 4.01 3.73 2k1sA20 GLY 102 HA3 -0.01 0.09 0.63 -0.51 4.01 4.22 2k1sA20 VAL 103 H -0.00 0.26 0.18 -0.55 8.24 8.13 2k1sA20 VAL 103 HA 0.00 0.19 0.86 -0.75 4.13 4.43 2k1sA20 VAL 103 HB 0.00 -0.08 -0.28 -0.04 2.12 1.72 2k1sA20 VAL 103 HG13 0.01 0.03 -0.14 -0.04 0.97 0.82 2k1sA20 VAL 103 HG23 0.00 0.02 -0.27 -0.04 0.95 0.66 2k1sA20 ASP 104 H 0.00 0.21 0.08 -0.55 8.40 8.14 2k1sA20 ASP 104 HA 0.00 0.05 0.46 -0.75 4.63 4.39 2k1sA20 ASP 104 HB2 0.01 0.08 0.12 -0.04 2.71 2.87 2k1sA20 ASP 104 HB3 0.01 -0.15 0.04 -0.04 2.70 2.55 2k1sA20 ALA 105 H 0.00 0.17 0.23 -0.55 8.40 8.26 2k1sA20 ALA 105 HA 0.00 0.17 0.50 -0.75 4.34 4.26 2k1sA20 ALA 105 HB3 0.00 0.03 0.12 -0.04 1.41 1.53 2k1sA20 SER 106 H 0.00 0.04 -0.16 -0.55 8.46 7.79 2k1sA20 SER 106 HA 0.00 0.10 0.38 -0.75 4.49 4.21 2k1sA20 SER 106 HB2 0.01 0.04 -0.04 -0.04 3.95 3.92 2k1sA20 SER 106 HB3 0.01 0.04 0.08 -0.04 3.93 4.01 2k1sA20 ARG 107 H 0.00 0.18 -0.73 -0.55 8.46 7.36 2k1sA20 ARG 107 HA -0.01 0.19 0.81 -0.75 4.34 4.58 2k1sA20 ARG 107 HB2 0.00 -0.05 0.12 -0.04 1.90 1.93 2k1sA20 ARG 107 HB3 0.00 -0.02 -0.11 -0.04 1.80 1.64 2k1sA20 ARG 107 HG2 0.01 0.18 -0.05 -0.04 1.67 1.77 2k1sA20 ARG 107 HG3 0.01 -0.04 -0.09 -0.04 1.67 1.51 2k1sA20 ARG 107 HD2 0.01 -0.00 0.01 -0.04 3.22 3.20 2k1sA20 ARG 107 HD3 0.02 0.08 -0.07 -0.04 3.22 3.20 2k1sA20 ILE 108 H -0.00 0.47 -0.29 -0.55 8.25 7.88 2k1sA20 ILE 108 HA 0.00 0.30 1.09 -0.75 4.18 4.82 2k1sA20 ILE 108 HB 0.00 -0.03 0.20 -0.04 1.89 2.02 2k1sA20 ILE 108 HG12 0.01 0.01 -0.08 -0.04 1.49 1.39 2k1sA20 ILE 108 HG13 0.00 0.09 -0.21 -0.04 1.21 1.05 2k1sA20 ILE 108 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 2k1sA20 ILE 108 HD13 0.01 -0.03 -0.19 -0.04 0.88 0.63 2k1sA20 ARG 109 H -0.01 0.64 0.25 -0.55 8.46 8.80 2k1sA20 ARG 109 HA -0.01 0.16 1.00 -0.75 4.34 4.74 2k1sA20 ARG 109 HB2 -0.01 0.05 -0.11 -0.04 1.90 1.79 2k1sA20 ARG 109 HB3 -0.01 -0.02 0.07 -0.04 1.80 1.79 2k1sA20 ARG 109 HG2 -0.02 -0.06 -0.34 -0.04 1.67 1.21 2k1sA20 ARG 109 HG3 -0.01 0.03 -0.06 -0.04 1.67 1.59 2k1sA20 ARG 109 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.08 2k1sA20 ARG 109 HD3 -0.02 -0.03 -0.09 -0.04 3.22 3.04 2k1sA20 THR 110 H -0.01 0.21 0.15 -0.55 8.28 8.07 2k1sA20 THR 110 HA -0.02 0.24 1.02 -0.75 4.39 4.87 2k1sA20 THR 110 HB -0.02 -0.04 -0.09 -0.04 4.32 4.14 2k1sA20 THR 110 HG23 0.00 0.01 -0.25 -0.04 1.22 0.94 2k1sA20 GLN 111 H -0.06 0.82 0.31 -0.55 8.47 9.00 2k1sA20 GLN 111 HA -0.05 0.14 0.91 -0.75 4.36 4.61 2k1sA20 GLN 111 HB2 -0.06 0.01 0.09 -0.04 2.15 2.15 2k1sA20 GLN 111 HB3 -0.06 -0.02 -0.01 -0.04 2.02 1.89 2k1sA20 GLN 111 HG2 -0.03 0.04 -0.06 -0.04 2.40 2.31 2k1sA20 GLN 111 HG3 -0.03 -0.03 -0.63 -0.04 2.39 1.66 2k1sA20 GLN 111 HE21 -0.02 -0.00 -0.07 -0.04 6.97 6.85 2k1sA20 GLN 111 HE22 -0.02 0.01 -0.07 -0.04 7.69 7.58 2k1sA20 GLY 112 H -0.06 0.21 0.03 -0.55 8.43 8.07 2k1sA20 GLY 112 HA2 -0.12 0.07 0.72 -0.51 4.01 4.16 2k1sA20 GLY 112 HA3 -0.09 0.08 0.31 -0.51 4.01 3.80 2k1sA20 LEU 113 H -0.15 0.39 0.10 -0.55 8.37 8.16 2k1sA20 LEU 113 HA -0.08 0.07 0.33 -0.75 4.35 3.92 2k1sA20 LEU 113 HB2 -0.11 0.05 0.07 -0.04 1.64 1.61 2k1sA20 LEU 113 HB3 -0.04 -0.03 -0.02 -0.04 1.64 1.51 2k1sA20 LEU 113 HG -0.09 0.06 -0.06 -0.04 1.64 1.50 2k1sA20 LEU 113 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.82 2k1sA20 LEU 113 HD23 -0.04 0.00 -0.11 -0.04 0.89 0.70 2k1sA20 GLY 114 H -0.13 0.42 0.13 -0.55 8.43 8.30 2k1sA20 GLY 114 HA2 -0.03 -0.30 0.38 -0.51 4.01 3.56 2k1sA20 GLY 114 HA3 -0.06 0.18 0.42 -0.51 4.01 4.04 2k1sA20 PRO 115 HA 0.04 0.25 0.37 -0.51 4.44 4.59 2k1sA20 PRO 115 HB2 0.01 -0.04 0.25 -0.04 2.28 2.47 2k1sA20 PRO 115 HB3 0.01 0.05 0.31 -0.04 2.02 2.35 2k1sA20 PRO 115 HG2 -0.03 0.01 0.04 -0.04 2.03 2.01 2k1sA20 PRO 115 HG3 -0.02 0.04 0.12 -0.04 2.03 2.13 2k1sA20 PRO 115 HD2 -0.09 0.34 0.30 -0.04 3.68 4.19 2k1sA20 PRO 115 HD3 -0.04 0.05 0.11 -0.04 3.65 3.73 2k1sA20 ALA 116 H 0.05 0.32 -1.06 -0.55 8.40 7.16 2k1sA20 ALA 116 HA 0.02 0.11 0.52 -0.75 4.34 4.24 2k1sA20 ALA 116 HB3 0.01 0.01 -0.07 -0.04 1.41 1.32 2k1sA20 ASN 117 H 0.15 0.20 -0.12 -0.55 8.53 8.22 2k1sA20 ASN 117 HA 0.05 0.22 0.77 -0.75 4.76 5.04 2k1sA20 ASN 117 HB2 0.11 0.04 -0.19 -0.04 2.88 2.79 2k1sA20 ASN 117 HB3 0.37 -0.05 0.04 -0.04 2.79 3.11 2k1sA20 ASN 117 HD21 0.25 -0.03 -0.07 -0.04 7.03 7.13 2k1sA20 ASN 117 HD22 0.02 0.00 -0.13 -0.04 7.74 7.59 2k1sA20 PRO 118 HA -0.06 0.05 0.59 -0.51 4.44 4.51 2k1sA20 PRO 118 HB2 -0.03 0.02 0.05 -0.04 2.28 2.28 2k1sA20 PRO 118 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.02 2k1sA20 PRO 118 HG2 -0.00 -0.00 0.02 -0.04 2.03 2.00 2k1sA20 PRO 118 HG3 0.00 0.08 -0.06 -0.04 2.03 2.01 2k1sA20 PRO 118 HD2 -0.00 0.09 0.10 -0.04 3.68 3.82 2k1sA20 PRO 118 HD3 0.02 0.25 -0.14 -0.04 3.65 3.74 2k1sA20 ILE 119 H -0.23 0.22 0.22 -0.55 8.25 7.91 2k1sA20 ILE 119 HA -0.13 0.09 0.40 -0.75 4.18 3.79 2k1sA20 ILE 119 HB -0.38 0.03 0.05 -0.04 1.89 1.55 2k1sA20 ILE 119 HG12 -0.09 -0.03 -0.27 -0.04 1.49 1.06 2k1sA20 ILE 119 HG13 -0.11 -0.01 0.01 -0.04 1.21 1.05 2k1sA20 ILE 119 HG23 -0.20 0.02 -0.02 -0.04 0.93 0.68 2k1sA20 ILE 119 HD13 -0.10 0.02 -0.07 -0.04 0.88 0.68 2k1sA20 ALA 120 H -0.08 0.07 -0.14 -0.55 8.40 7.70 2k1sA20 ALA 120 HA -0.04 0.24 0.82 -0.75 4.34 4.60 2k1sA20 ALA 120 HB3 -0.04 0.06 -0.06 -0.04 1.41 1.34 2k1sA20 SER 121 H -0.02 0.15 0.08 -0.55 8.46 8.12 2k1sA20 SER 121 HA -0.02 0.13 0.43 -0.75 4.49 4.28 2k1sA20 SER 121 HB2 -0.01 -0.10 0.05 -0.04 3.95 3.85 2k1sA20 SER 121 HB3 -0.01 0.13 0.09 -0.04 3.93 4.10 2k1sA20 ASN 122 H -0.01 0.30 0.19 -0.55 8.53 8.46 2k1sA20 ASN 122 HA -0.01 0.11 0.39 -0.75 4.76 4.50 2k1sA20 ASN 122 HB2 -0.00 0.03 0.03 -0.04 2.88 2.89 2k1sA20 ASN 122 HB3 -0.00 -0.01 0.05 -0.04 2.79 2.79 2k1sA20 ASN 122 HD21 -0.01 -0.01 0.05 -0.04 7.03 7.02 2k1sA20 ASN 122 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.67 2k1sA20 SER 123 H -0.01 0.00 -0.37 -0.55 8.46 7.54 2k1sA20 SER 123 HA -0.00 0.14 0.50 -0.75 4.49 4.37 2k1sA20 SER 123 HB2 -0.00 0.03 0.05 -0.04 3.95 3.98 2k1sA20 SER 123 HB3 -0.01 -0.04 -0.02 -0.04 3.93 3.82 2k1sA20 THR 124 H -0.01 0.24 -0.44 -0.55 8.28 7.52 2k1sA20 THR 124 HA -0.00 0.22 0.88 -0.75 4.39 4.73 2k1sA20 THR 124 HB -0.01 -0.14 0.07 -0.04 4.32 4.20 2k1sA20 THR 124 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.16 2k1sA20 ALA 125 H -0.00 0.24 0.14 -0.55 8.40 8.22 2k1sA20 ALA 125 HA -0.00 0.14 0.37 -0.75 4.34 4.10 2k1sA20 ALA 125 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 2k1sA20 GLU 126 H -0.00 0.06 -0.18 -0.55 8.60 7.93 2k1sA20 GLU 126 HA -0.00 0.15 0.46 -0.75 4.29 4.15 2k1sA20 GLU 126 HB2 -0.01 -0.05 0.05 -0.04 2.09 2.05 2k1sA20 GLU 126 HB3 -0.00 0.09 0.01 -0.04 1.99 2.04 2k1sA20 GLU 126 HG2 -0.00 0.07 0.02 -0.04 2.34 2.39 2k1sA20 GLU 126 HG3 -0.00 0.06 0.02 -0.04 2.34 2.37 2k1sA20 GLY 127 H -0.01 0.02 -0.24 -0.55 8.43 7.67 2k1sA20 GLY 127 HA2 -0.02 0.05 0.36 -0.51 4.01 3.89 2k1sA20 GLY 127 HA3 -0.01 0.20 0.26 -0.51 4.01 3.95 2k1sA20 LYS 128 H -0.01 0.58 -0.24 -0.55 8.42 8.20 2k1sA20 LYS 128 HA -0.01 0.02 0.39 -0.75 4.32 3.97 2k1sA20 LYS 128 HB2 -0.00 0.05 0.09 -0.04 1.87 1.96 2k1sA20 LYS 128 HB3 -0.00 0.08 0.11 -0.04 1.79 1.94 2k1sA20 LYS 128 HG2 -0.00 0.05 -0.19 -0.04 1.46 1.28 2k1sA20 LYS 128 HG3 -0.00 -0.11 0.04 -0.04 1.46 1.35 2k1sA20 LYS 128 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.67 2k1sA20 LYS 128 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 2k1sA20 LYS 128 HE2 0.00 -0.12 0.01 -0.04 2.99 2.84 2k1sA20 LYS 128 HE3 -0.00 0.15 0.05 -0.04 2.99 3.15 2k1sA20 ALA 129 H -0.00 0.40 -0.30 -0.55 8.40 7.95 2k1sA20 ALA 129 HA 0.00 0.06 0.50 -0.75 4.34 4.15 2k1sA20 ALA 129 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 2k1sA20 GLN 130 H -0.01 0.40 -0.23 -0.55 8.47 8.09 2k1sA20 GLN 130 HA -0.01 0.09 0.50 -0.75 4.36 4.19 2k1sA20 GLN 130 HB2 -0.01 0.01 0.07 -0.04 2.15 2.17 2k1sA20 GLN 130 HB3 -0.03 0.04 0.05 -0.04 2.02 2.04 2k1sA20 GLN 130 HG2 -0.04 -0.01 -0.11 -0.04 2.40 2.20 2k1sA20 GLN 130 HG3 -0.02 0.01 0.04 -0.04 2.39 2.37 2k1sA20 GLN 130 HE21 -0.03 -0.01 -0.06 -0.04 6.97 6.84 2k1sA20 GLN 130 HE22 -0.04 0.01 -0.10 -0.04 7.69 7.53 2k1sA20 ASN 131 H -0.02 0.25 -0.57 -0.55 8.53 7.65 2k1sA20 ASN 131 HA -0.11 -0.02 0.47 -0.75 4.76 4.35 2k1sA20 ASN 131 HB2 -0.04 0.08 0.05 -0.04 2.88 2.93 2k1sA20 ASN 131 HB3 -0.01 0.10 0.10 -0.04 2.79 2.94 2k1sA20 ASN 131 HD21 -0.00 -0.08 -0.03 -0.04 7.03 6.87 2k1sA20 ASN 131 HD22 0.00 0.12 -0.01 -0.04 7.74 7.80 2k1sA20 ARG 132 H 0.00 0.26 -0.83 -0.55 8.46 7.34 2k1sA20 ARG 132 HA 0.06 0.17 0.91 -0.75 4.34 4.73 2k1sA20 ARG 132 HB2 0.02 0.19 0.29 -0.04 1.90 2.36 2k1sA20 ARG 132 HB3 0.02 -0.00 0.16 -0.04 1.80 1.94 2k1sA20 ARG 132 HG2 0.01 -0.09 -0.05 -0.04 1.67 1.50 2k1sA20 ARG 132 HG3 0.01 0.05 -0.10 -0.04 1.67 1.60 2k1sA20 ARG 132 HD2 0.00 -0.10 -0.06 -0.04 3.22 3.02 2k1sA20 ARG 132 HD3 0.01 -0.00 0.09 -0.04 3.22 3.27 2k1sA20 ARG 133 H 0.18 0.32 0.26 -0.55 8.46 8.66 2k1sA20 ARG 133 HA 0.11 0.02 0.92 -0.75 4.34 4.63 2k1sA20 ARG 133 HB2 0.02 0.07 -0.23 -0.04 1.90 1.72 2k1sA20 ARG 133 HB3 0.19 -0.04 -0.13 -0.04 1.80 1.78 2k1sA20 ARG 133 HG2 0.02 -0.04 -0.17 -0.04 1.67 1.44 2k1sA20 ARG 133 HG3 0.07 0.08 -0.25 -0.04 1.67 1.53 2k1sA20 ARG 133 HD2 0.04 -0.06 0.11 -0.04 3.22 3.26 2k1sA20 ARG 133 HD3 -0.00 0.45 -0.11 -0.04 3.22 3.52 2k1sA20 VAL 134 H 0.15 0.59 0.19 -0.55 8.24 8.62 2k1sA20 VAL 134 HA 0.10 0.19 0.80 -0.75 4.13 4.46 2k1sA20 VAL 134 HB 0.18 0.03 0.15 -0.04 2.12 2.45 2k1sA20 VAL 134 HG13 0.12 -0.01 -0.19 -0.04 0.97 0.85 2k1sA20 VAL 134 HG23 0.24 -0.02 -0.19 -0.04 0.95 0.94 2k1sA20 GLU 135 H 0.13 0.54 0.23 -0.55 8.60 8.95 2k1sA20 GLU 135 HA 0.10 0.30 1.06 -0.75 4.29 4.99 2k1sA20 GLU 135 HB2 0.28 -0.00 0.13 -0.04 2.09 2.46 2k1sA20 GLU 135 HB3 0.12 -0.00 -0.14 -0.04 1.99 1.92 2k1sA20 GLU 135 HG2 0.11 -0.04 -0.12 -0.04 2.34 2.25 2k1sA20 GLU 135 HG3 0.35 -0.03 -0.13 -0.04 2.34 2.49 2k1sA20 ILE 136 H 0.05 0.62 0.31 -0.55 8.25 8.68 2k1sA20 ILE 136 HA 0.02 0.19 0.90 -0.75 4.18 4.53 2k1sA20 ILE 136 HB 0.02 -0.02 0.24 -0.04 1.89 2.09 2k1sA20 ILE 136 HG12 0.02 0.01 -0.05 -0.04 1.49 1.43 2k1sA20 ILE 136 HG13 0.03 -0.01 -0.11 -0.04 1.21 1.07 2k1sA20 ILE 136 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.69 2k1sA20 ILE 136 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.76 2k1sA20 THR 137 H 0.02 0.87 0.35 -0.55 8.28 8.98 2k1sA20 THR 137 HA 0.02 0.17 0.91 -0.75 4.39 4.74 2k1sA20 THR 137 HB 0.01 -0.04 0.26 -0.04 4.32 4.51 2k1sA20 THR 137 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 2k1sA20 LEU 138 H 0.01 0.73 0.39 -0.55 8.37 8.95 2k1sA20 LEU 138 HA 0.02 0.31 0.70 -0.75 4.35 4.62 2k1sA20 LEU 138 HB2 0.01 -0.09 0.28 -0.04 1.64 1.80 2k1sA20 LEU 138 HB3 0.02 -0.01 -0.00 -0.04 1.64 1.61 2k1sA20 LEU 138 HG 0.01 0.04 -0.01 -0.04 1.64 1.64 2k1sA20 LEU 138 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 2k1sA20 LEU 138 HD23 0.02 0.02 -0.15 -0.04 0.89 0.73 2k1sA20 SER 139 H 0.01 0.72 0.34 -0.55 8.46 8.99 2k1sA20 SER 139 HA -0.00 0.14 0.86 -0.75 4.49 4.73 2k1sA20 SER 139 HB2 -0.00 -0.07 0.13 -0.04 3.95 3.98 2k1sA20 SER 139 HB3 -0.01 0.01 0.02 -0.04 3.93 3.92 2k1sA20 PRO 140 HA 0.06 0.12 0.49 -0.51 4.44 4.59 2k1sA20 PRO 140 HB2 -0.18 0.02 -0.05 -0.04 2.28 2.03 2k1sA20 PRO 140 HB3 -0.17 0.01 0.08 -0.04 2.02 1.91 2k1sA20 PRO 140 HG2 -0.07 -0.02 0.10 -0.04 2.03 2.00 2k1sA20 PRO 140 HG3 -0.08 0.04 0.03 -0.04 2.03 1.97 2k1sA20 PRO 140 HD2 -0.02 0.03 0.26 -0.04 3.68 3.91 2k1sA20 PRO 140 HD3 -0.02 0.22 0.18 -0.04 3.65 4.00 2k1sA20 LEU 141 H 0.10 0.71 0.43 -0.55 8.37 9.07 2k1sA20 LEU 141 HA 0.00 0.02 0.77 -0.75 4.35 4.39 2k1sA20 LEU 141 HB2 0.08 0.08 0.17 -0.04 1.64 1.93 2k1sA20 LEU 141 HB3 0.03 0.02 0.02 -0.04 1.64 1.67 2k1sA20 LEU 141 HG 0.03 -0.04 -0.15 -0.04 1.64 1.45 2k1sA20 LEU 141 HD13 0.03 -0.00 -0.15 -0.04 0.93 0.76 2k1sA20 LEU 141 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.82 2k1sA20 LEU 142 H -0.01 0.13 0.17 -0.55 8.37 8.11 2k1sA20 LEU 142 HA -0.01 0.21 0.86 -0.75 4.35 4.66 2k1sA20 LEU 142 HB2 -0.03 -0.07 0.09 -0.04 1.64 1.59 2k1sA20 LEU 142 HB3 -0.05 0.05 -0.02 -0.04 1.64 1.58 2k1sA20 LEU 142 HG -0.01 -0.01 -0.43 -0.04 1.64 1.14 2k1sA20 LEU 142 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.81 2k1sA20 LEU 142 HD23 -0.01 -0.00 0.04 -0.04 0.89 0.87 2k1sA20 GLU 143 H -0.04 0.13 0.08 -0.55 8.60 8.22 2k1sA20 GLU 143 HA -0.13 0.13 0.49 -0.75 4.29 4.03 2k1sA20 GLU 143 HB2 -0.12 -0.03 0.20 -0.04 2.09 2.10 2k1sA20 GLU 143 HB3 -0.38 0.02 0.01 -0.04 1.99 1.60 2k1sA20 GLU 143 HG2 0.00 -0.02 0.06 -0.04 2.34 2.34 2k1sA20 GLU 143 HG3 0.04 0.00 0.03 -0.04 2.34 2.37 2k1sA20 HIS 144 H -0.05 0.34 0.21 -0.55 8.41 8.36 2k1sA20 HIS 144 HA -0.15 0.05 0.72 -0.75 4.63 4.49 2k1sA20 HIS 144 HB2 -0.07 0.00 0.05 -0.04 3.26 3.21 2k1sA20 HIS 144 HB3 -0.08 0.02 0.21 -0.04 3.20 3.30 2k1sA20 HIS 144 HD2 -0.01 -0.04 -0.07 -0.04 6.97 6.81 2k1sA20 HIS 144 HE1 -0.05 -0.06 0.02 -0.04 7.75 7.61 2k1sA20 HIS 145 H -0.32 0.17 0.13 -0.55 8.41 7.84 2k1sA20 HIS 145 HA -0.29 0.18 0.59 -0.75 4.63 4.36 2k1sA20 HIS 145 HB2 -0.11 0.01 -0.02 -0.04 3.26 3.10 2k1sA20 HIS 145 HB3 -0.10 -0.07 0.09 -0.04 3.20 3.08 2k1sA20 HIS 145 HD2 -0.05 0.00 0.01 -0.04 6.97 6.89 2k1sA20 HIS 145 HE1 -0.02 0.00 -0.06 -0.04 7.75 7.63 2k1sA20 HIS 146 H -0.02 0.15 0.07 -0.55 8.41 8.05 2k1sA20 HIS 146 HA 0.07 0.10 0.48 -0.75 4.63 4.52 2k1sA20 HIS 146 HB2 0.02 -0.01 0.22 -0.04 3.26 3.45 2k1sA20 HIS 146 HB3 -0.00 0.05 0.05 -0.04 3.20 3.26 2k1sA20 HIS 146 HD2 0.05 0.02 -0.06 -0.04 6.97 6.94 2k1sA20 HIS 146 HE1 0.04 0.01 0.01 -0.04 7.75 7.76 2k1sA20 HIS 147 H 0.16 0.28 0.11 -0.55 8.41 8.41 2k1sA20 HIS 147 HA 0.04 0.24 0.95 -0.75 4.63 5.10 2k1sA20 HIS 147 HB2 -0.02 0.02 -0.08 -0.04 3.26 3.14 2k1sA20 HIS 147 HB3 -0.02 -0.13 0.16 -0.04 3.20 3.17 2k1sA20 HIS 147 HD2 0.01 0.03 -0.03 -0.04 6.97 6.94 2k1sA20 HIS 147 HE1 0.03 0.02 -0.09 -0.04 7.75 7.67 2k1sA20 HIS 148 H 0.15 0.12 0.08 -0.55 8.41 8.21 2k1sA20 HIS 148 HA 0.07 0.02 0.39 -0.75 4.63 4.36 2k1sA20 HIS 148 HB2 -0.11 0.22 0.17 -0.04 3.26 3.49 2k1sA20 HIS 148 HB3 0.09 0.01 0.05 -0.04 3.20 3.31 2k1sA20 HIS 148 HD2 0.09 -0.15 -0.19 -0.04 6.97 6.68 2k1sA20 HIS 148 HE1 0.09 0.01 -0.01 -0.04 7.75 7.79 2k1sA20 HIS 149 H -0.23 0.68 0.21 -0.55 8.41 8.53 2k1sA20 HIS 149 HA -0.24 0.11 0.23 -0.75 4.63 3.98 2k1sA20 HIS 149 HB2 -0.04 -0.00 0.05 -0.04 3.26 3.23 2k1sA20 HIS 149 HB3 -0.02 0.09 -0.13 -0.04 3.20 3.09 2k1sA20 HIS 149 HD2 0.05 -0.03 -0.12 -0.04 6.97 6.83 2k1sA20 HIS 149 HE1 -0.02 -0.01 0.00 -0.04 7.75 7.68