============================================================================= 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 0.577 -24.008 0.217 -99.200 -91.000 TYR 2 0.840 -1.797 -19.037 3.367 -99.200 -91.000 PHE 38 1.000 -3.764 7.509 -0.603 -99.200 -91.000 TYR 63 0.840 -5.135 -17.698 -0.259 -99.200 -91.000 TYR 73 0.840 8.256 4.764 1.506 -99.200 -91.000 HIS 80 0.900 9.331 17.141 13.444 -99.200 -91.000 HIS 144 0.900 -1.998 -11.415 19.042 -99.200 -91.000 HIS 145 0.900 5.067 -12.311 20.124 -99.200 -91.000 HIS 146 0.900 4.373 -5.853 16.635 -99.200 -91.000 HIS 147 0.900 7.838 -6.240 26.435 -99.200 -91.000 HIS 148 0.900 12.997 -5.830 19.979 -99.200 -91.000 HIS 149 0.900 11.884 0.871 26.396 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1sA18 TYR 1 HA 0.01 -0.08 0.20 -0.75 4.56 3.93 2k1sA18 TYR 1 HB2 0.02 0.03 0.07 -0.04 3.06 3.14 2k1sA18 TYR 1 HB3 0.03 0.03 0.02 -0.04 2.98 3.02 2k1sA18 TYR 1 HD2 0.03 0.01 -0.00 -0.04 7.15 7.15 2k1sA18 TYR 1 HE2 0.06 0.04 0.01 -0.04 6.85 6.92 2k1sA18 TYR 2 H -0.95 0.15 0.06 -0.55 8.29 6.99 2k1sA18 TYR 2 HA -0.85 0.06 0.39 -0.75 4.56 3.40 2k1sA18 TYR 2 HB2 -0.52 -0.01 -0.25 -0.04 3.06 2.24 2k1sA18 TYR 2 HB3 -0.24 0.15 0.19 -0.04 2.98 3.03 2k1sA18 TYR 2 HD2 -0.23 -0.01 -0.07 -0.04 7.15 6.81 2k1sA18 TYR 2 HE2 0.08 0.00 -0.06 -0.04 6.85 6.83 2k1sA18 MET 3 H -0.03 0.85 0.27 -0.55 8.47 9.01 2k1sA18 MET 3 HA -0.12 0.11 0.43 -0.75 4.52 4.18 2k1sA18 MET 3 HB2 -0.02 0.00 0.07 -0.04 2.15 2.16 2k1sA18 MET 3 HB3 -0.02 0.05 0.05 -0.04 2.03 2.07 2k1sA18 MET 3 HG2 0.05 0.08 0.18 -0.04 2.63 2.90 2k1sA18 MET 3 HG3 0.02 0.05 0.07 -0.04 2.56 2.67 2k1sA18 MET 3 HE3 0.02 0.01 -0.03 -0.04 2.10 2.06 2k1sA18 ASP 4 H -0.11 0.17 -0.45 -0.55 8.40 7.46 2k1sA18 ASP 4 HA -0.06 0.11 0.23 -0.75 4.63 4.15 2k1sA18 ASP 4 HB2 -0.04 -0.05 -0.03 -0.04 2.71 2.54 2k1sA18 ASP 4 HB3 -0.02 0.04 -0.01 -0.04 2.70 2.67 2k1sA18 VAL 5 H -0.27 0.10 -0.35 -0.55 8.24 7.17 2k1sA18 VAL 5 HA -0.10 0.08 0.42 -0.75 4.13 3.77 2k1sA18 VAL 5 HB -0.19 -0.06 0.07 -0.04 2.12 1.89 2k1sA18 VAL 5 HG13 -0.79 0.07 -0.02 -0.04 0.97 0.19 2k1sA18 VAL 5 HG23 -0.05 0.01 0.01 -0.04 0.95 0.89 2k1sA18 GLN 6 H -0.38 0.33 -0.30 -0.55 8.47 7.57 2k1sA18 GLN 6 HA -0.04 0.08 0.53 -0.75 4.36 4.17 2k1sA18 GLN 6 HB2 -0.34 0.05 0.09 -0.04 2.15 1.91 2k1sA18 GLN 6 HB3 -0.19 0.11 0.16 -0.04 2.02 2.06 2k1sA18 GLN 6 HG2 -0.02 -0.03 -0.22 -0.04 2.40 2.09 2k1sA18 GLN 6 HG3 0.04 -0.02 -0.04 -0.04 2.39 2.32 2k1sA18 GLN 6 HE21 0.15 0.15 -0.09 -0.04 6.97 7.14 2k1sA18 GLN 6 HE22 0.08 0.19 0.07 -0.04 7.69 7.99 2k1sA18 GLU 7 H -0.11 0.60 -0.11 -0.55 8.60 8.44 2k1sA18 GLU 7 HA -0.03 0.03 0.39 -0.75 4.29 3.93 2k1sA18 GLU 7 HB2 -0.04 0.06 0.05 -0.04 2.09 2.12 2k1sA18 GLU 7 HB3 -0.05 0.12 0.16 -0.04 1.99 2.18 2k1sA18 GLU 7 HG2 -0.02 -0.02 -0.23 -0.04 2.34 2.03 2k1sA18 GLU 7 HG3 -0.02 -0.03 -0.07 -0.04 2.34 2.18 2k1sA18 ALA 8 H -0.05 0.62 -0.15 -0.55 8.40 8.26 2k1sA18 ALA 8 HA -0.02 0.02 0.35 -0.75 4.34 3.93 2k1sA18 ALA 8 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 2k1sA18 LYS 9 H -0.02 0.51 -0.23 -0.55 8.42 8.13 2k1sA18 LYS 9 HA 0.00 0.02 0.43 -0.75 4.32 4.02 2k1sA18 LYS 9 HB2 0.03 0.12 0.17 -0.04 1.87 2.15 2k1sA18 LYS 9 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 2k1sA18 LYS 9 HG2 0.03 -0.07 0.04 -0.04 1.46 1.42 2k1sA18 LYS 9 HG3 0.03 0.22 0.14 -0.04 1.46 1.80 2k1sA18 LYS 9 HD2 0.23 0.02 -0.01 -0.04 1.69 1.89 2k1sA18 LYS 9 HD3 0.06 -0.02 0.01 -0.04 1.68 1.69 2k1sA18 LYS 9 HE2 0.06 -0.03 -0.00 -0.04 2.99 2.97 2k1sA18 LYS 9 HE3 0.14 -0.03 -0.03 -0.04 2.99 3.02 2k1sA18 LEU 10 H -0.01 0.50 -0.27 -0.55 8.37 8.05 2k1sA18 LEU 10 HA -0.00 0.05 0.50 -0.75 4.35 4.14 2k1sA18 LEU 10 HB2 -0.01 0.13 0.19 -0.04 1.64 1.91 2k1sA18 LEU 10 HB3 -0.00 -0.08 -0.01 -0.04 1.64 1.51 2k1sA18 LEU 10 HG 0.00 0.24 0.07 -0.04 1.64 1.91 2k1sA18 LEU 10 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.76 2k1sA18 LEU 10 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 2k1sA18 ARG 11 H -0.01 0.72 -0.07 -0.55 8.46 8.55 2k1sA18 ARG 11 HA -0.00 0.02 0.37 -0.75 4.34 3.97 2k1sA18 ARG 11 HB2 -0.01 0.05 0.09 -0.04 1.90 1.99 2k1sA18 ARG 11 HB3 -0.01 0.08 0.06 -0.04 1.80 1.90 2k1sA18 ARG 11 HG2 -0.00 0.00 -0.00 -0.04 1.67 1.63 2k1sA18 ARG 11 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.67 2k1sA18 ARG 11 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.13 2k1sA18 ARG 11 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.15 2k1sA18 ASP 12 H -0.00 0.37 -0.47 -0.55 8.40 7.75 2k1sA18 ASP 12 HA -0.00 0.03 0.53 -0.75 4.63 4.43 2k1sA18 ASP 12 HB2 -0.00 -0.01 0.09 -0.04 2.71 2.75 2k1sA18 ASP 12 HB3 -0.00 0.20 0.15 -0.04 2.70 3.00 2k1sA18 LYS 13 H -0.00 0.35 -0.28 -0.55 8.42 7.93 2k1sA18 LYS 13 HA -0.00 0.07 0.68 -0.75 4.32 4.31 2k1sA18 LYS 13 HB2 -0.00 0.11 0.20 -0.04 1.87 2.14 2k1sA18 LYS 13 HB3 -0.01 -0.08 0.07 -0.04 1.79 1.74 2k1sA18 LYS 13 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.39 2k1sA18 LYS 13 HG3 -0.00 0.17 0.05 -0.04 1.46 1.63 2k1sA18 LYS 13 HD2 -0.00 0.04 -0.08 -0.04 1.69 1.62 2k1sA18 LYS 13 HD3 -0.01 -0.11 0.02 -0.04 1.68 1.54 2k1sA18 LYS 13 HE2 -0.01 0.07 0.09 -0.04 2.99 3.10 2k1sA18 LYS 13 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.92 2k1sA18 MET 14 H -0.00 0.62 -0.06 -0.55 8.47 8.47 2k1sA18 MET 14 HA -0.00 -0.01 0.50 -0.75 4.52 4.25 2k1sA18 MET 14 HB2 -0.00 0.04 0.10 -0.04 2.15 2.25 2k1sA18 MET 14 HB3 -0.00 0.02 0.21 -0.04 2.03 2.22 2k1sA18 MET 14 HG2 -0.00 0.36 0.02 -0.04 2.63 2.96 2k1sA18 MET 14 HG3 0.00 -0.07 -0.10 -0.04 2.56 2.35 2k1sA18 MET 14 HE3 -0.00 0.01 -0.07 -0.04 2.10 2.00 2k1sA18 ARG 15 H -0.00 0.25 -1.09 -0.55 8.46 7.06 2k1sA18 ARG 15 HA -0.00 0.10 0.36 -0.75 4.34 4.04 2k1sA18 ARG 15 HB2 -0.00 -0.15 0.09 -0.04 1.90 1.80 2k1sA18 ARG 15 HB3 -0.00 -0.03 -0.00 -0.04 1.80 1.72 2k1sA18 ARG 15 HG2 -0.00 0.26 -0.02 -0.04 1.67 1.87 2k1sA18 ARG 15 HG3 -0.00 -0.08 0.06 -0.04 1.67 1.61 2k1sA18 ARG 15 HD2 -0.00 0.07 0.06 -0.04 3.22 3.30 2k1sA18 ARG 15 HD3 -0.00 0.02 0.12 -0.04 3.22 3.32 2k1sA18 GLY 16 H -0.00 0.15 -0.12 -0.55 8.43 7.91 2k1sA18 GLY 16 HA2 -0.00 0.23 0.76 -0.51 4.01 4.49 2k1sA18 GLY 16 HA3 -0.00 0.01 0.30 -0.51 4.01 3.81 2k1sA18 THR 17 H -0.00 0.23 -0.22 -0.55 8.28 7.73 2k1sA18 THR 17 HA -0.01 0.13 0.53 -0.75 4.39 4.29 2k1sA18 THR 17 HB -0.01 0.04 0.03 -0.04 4.32 4.34 2k1sA18 THR 17 HG23 -0.01 0.01 0.05 -0.04 1.22 1.23 2k1sA18 GLY 18 H -0.00 0.16 -0.16 -0.55 8.43 7.88 2k1sA18 GLY 18 HA2 0.00 0.02 0.22 -0.51 4.01 3.75 2k1sA18 GLY 18 HA3 0.00 0.20 0.83 -0.51 4.01 4.53 2k1sA18 VAL 19 H 0.00 -0.04 -0.13 -0.55 8.24 7.52 2k1sA18 VAL 19 HA 0.01 0.29 0.59 -0.75 4.13 4.26 2k1sA18 VAL 19 HB 0.00 -0.05 0.06 -0.04 2.12 2.09 2k1sA18 VAL 19 HG13 0.01 -0.00 -0.42 -0.04 0.97 0.52 2k1sA18 VAL 19 HG23 0.00 -0.01 -0.12 -0.04 0.95 0.79 2k1sA18 SER 20 H 0.01 0.67 0.32 -0.55 8.46 8.91 2k1sA18 SER 20 HA 0.00 0.13 0.80 -0.75 4.49 4.68 2k1sA18 SER 20 HB2 -0.00 -0.04 0.23 -0.04 3.95 4.11 2k1sA18 SER 20 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 2k1sA18 VAL 21 H 0.00 0.24 0.12 -0.55 8.24 8.05 2k1sA18 VAL 21 HA 0.00 0.09 0.68 -0.75 4.13 4.16 2k1sA18 VAL 21 HB -0.00 -0.01 0.14 -0.04 2.12 2.21 2k1sA18 VAL 21 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.70 2k1sA18 VAL 21 HG23 0.00 0.02 -0.12 -0.04 0.95 0.81 2k1sA18 THR 22 H 0.01 0.89 0.38 -0.55 8.28 9.02 2k1sA18 THR 22 HA 0.00 0.12 0.95 -0.75 4.39 4.70 2k1sA18 THR 22 HB 0.01 0.00 0.16 -0.04 4.32 4.45 2k1sA18 THR 22 HG23 0.00 0.00 -0.13 -0.04 1.22 1.06 2k1sA18 ARG 23 H 0.00 0.18 0.12 -0.55 8.46 8.20 2k1sA18 ARG 23 HA 0.00 0.14 0.74 -0.75 4.34 4.47 2k1sA18 ARG 23 HB2 -0.00 0.01 0.02 -0.04 1.90 1.89 2k1sA18 ARG 23 HB3 0.00 -0.02 0.11 -0.04 1.80 1.86 2k1sA18 ARG 23 HG2 0.00 -0.03 -0.08 -0.04 1.67 1.52 2k1sA18 ARG 23 HG3 0.00 -0.07 -0.25 -0.04 1.67 1.31 2k1sA18 ARG 23 HD2 0.00 0.16 -0.28 -0.04 3.22 3.06 2k1sA18 ARG 23 HD3 -0.01 -0.03 -0.12 -0.04 3.22 3.03 2k1sA18 SER 24 H 0.01 0.76 0.07 -0.55 8.46 8.75 2k1sA18 SER 24 HA 0.01 0.06 0.73 -0.75 4.49 4.53 2k1sA18 SER 24 HB2 0.01 0.02 -0.35 -0.04 3.95 3.59 2k1sA18 SER 24 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 2k1sA18 GLY 25 H 0.01 0.13 -0.00 -0.55 8.43 8.02 2k1sA18 GLY 25 HA2 0.01 0.00 0.36 -0.51 4.01 3.87 2k1sA18 GLY 25 HA3 0.01 0.10 0.36 -0.51 4.01 3.97 2k1sA18 ASP 26 H 0.01 0.07 -0.02 -0.55 8.40 7.90 2k1sA18 ASP 26 HA 0.01 -0.01 0.35 -0.75 4.63 4.23 2k1sA18 ASP 26 HB2 0.01 0.26 0.35 -0.04 2.71 3.29 2k1sA18 ASP 26 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 2k1sA18 ASN 27 H 0.01 0.80 -0.39 -0.55 8.53 8.40 2k1sA18 ASN 27 HA 0.01 0.26 0.44 -0.75 4.76 4.72 2k1sA18 ASN 27 HB2 0.01 0.00 0.15 -0.04 2.88 3.00 2k1sA18 ASN 27 HB3 0.01 0.10 0.06 -0.04 2.79 2.92 2k1sA18 ASN 27 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 2k1sA18 ASN 27 HD22 0.02 -0.03 -0.20 -0.04 7.74 7.48 2k1sA18 ILE 28 H 0.01 0.47 0.29 -0.55 8.25 8.48 2k1sA18 ILE 28 HA 0.01 0.10 0.92 -0.75 4.18 4.45 2k1sA18 ILE 28 HB 0.00 -0.03 0.20 -0.04 1.89 2.03 2k1sA18 ILE 28 HG12 -0.01 -0.04 -0.13 -0.04 1.49 1.26 2k1sA18 ILE 28 HG13 -0.00 0.15 0.02 -0.04 1.21 1.34 2k1sA18 ILE 28 HG23 -0.00 -0.01 -0.23 -0.04 0.93 0.65 2k1sA18 ILE 28 HD13 -0.03 -0.04 -0.03 -0.04 0.88 0.74 2k1sA18 ILE 29 H 0.01 0.74 0.27 -0.55 8.25 8.73 2k1sA18 ILE 29 HA 0.02 0.23 0.88 -0.75 4.18 4.56 2k1sA18 ILE 29 HB 0.02 0.08 0.18 -0.04 1.89 2.12 2k1sA18 ILE 29 HG12 0.03 -0.02 -0.09 -0.04 1.49 1.36 2k1sA18 ILE 29 HG13 0.03 -0.02 -0.19 -0.04 1.21 0.99 2k1sA18 ILE 29 HG23 0.03 -0.03 -0.25 -0.04 0.93 0.64 2k1sA18 ILE 29 HD13 0.01 -0.03 -0.22 -0.04 0.88 0.60 2k1sA18 LEU 30 H 0.02 0.84 0.29 -0.55 8.37 8.98 2k1sA18 LEU 30 HA 0.01 0.11 0.86 -0.75 4.35 4.58 2k1sA18 LEU 30 HB2 0.02 -0.01 0.25 -0.04 1.64 1.87 2k1sA18 LEU 30 HB3 0.02 -0.01 -0.07 -0.04 1.64 1.54 2k1sA18 LEU 30 HG 0.01 -0.03 -0.12 -0.04 1.64 1.46 2k1sA18 LEU 30 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 2k1sA18 LEU 30 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 2k1sA18 ASN 31 H 0.01 0.76 0.22 -0.55 8.53 8.97 2k1sA18 ASN 31 HA 0.03 0.08 0.63 -0.75 4.76 4.75 2k1sA18 ASN 31 HB2 0.00 -0.01 0.32 -0.04 2.88 3.15 2k1sA18 ASN 31 HB3 -0.01 -0.01 0.02 -0.04 2.79 2.76 2k1sA18 ASN 31 HD21 -0.02 0.01 -0.08 -0.04 7.03 6.90 2k1sA18 ASN 31 HD22 -0.00 -0.02 -0.08 -0.04 7.74 7.60 2k1sA18 MET 32 H 0.05 0.76 0.37 -0.55 8.47 9.10 2k1sA18 MET 32 HA 0.03 0.14 0.84 -0.75 4.52 4.77 2k1sA18 MET 32 HB2 0.07 0.03 0.22 -0.04 2.15 2.43 2k1sA18 MET 32 HB3 0.04 0.02 -0.04 -0.04 2.03 2.01 2k1sA18 MET 32 HG2 0.02 -0.04 -0.18 -0.04 2.63 2.39 2k1sA18 MET 32 HG3 0.04 0.10 -0.14 -0.04 2.56 2.52 2k1sA18 MET 32 HE3 -0.01 0.00 -0.08 -0.04 2.10 1.98 2k1sA18 PRO 33 HA 0.03 0.19 0.59 -0.51 4.44 4.73 2k1sA18 PRO 33 HB2 0.02 -0.17 0.02 -0.04 2.28 2.11 2k1sA18 PRO 33 HB3 0.01 0.10 0.14 -0.04 2.02 2.23 2k1sA18 PRO 33 HG2 0.01 0.07 0.08 -0.04 2.03 2.15 2k1sA18 PRO 33 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2k1sA18 PRO 33 HD2 0.02 0.01 0.01 -0.04 3.68 3.67 2k1sA18 PRO 33 HD3 0.01 0.43 0.24 -0.04 3.65 4.29 2k1sA18 ASN 34 H 0.05 0.73 0.30 -0.55 8.53 9.06 2k1sA18 ASN 34 HA 0.18 0.03 0.33 -0.75 4.76 4.55 2k1sA18 ASN 34 HB2 0.06 -0.02 -0.21 -0.04 2.88 2.67 2k1sA18 ASN 34 HB3 0.05 0.03 0.09 -0.04 2.79 2.92 2k1sA18 ASN 34 HD21 0.03 -0.04 -0.04 -0.04 7.03 6.94 2k1sA18 ASN 34 HD22 0.03 0.16 -0.03 -0.04 7.74 7.86 2k1sA18 ASN 35 H 0.04 0.16 -0.17 -0.55 8.53 8.01 2k1sA18 ASN 35 HA 0.04 0.09 0.24 -0.75 4.76 4.38 2k1sA18 ASN 35 HB2 0.02 0.00 0.03 -0.04 2.88 2.89 2k1sA18 ASN 35 HB3 0.02 0.01 -0.00 -0.04 2.79 2.78 2k1sA18 ASN 35 HD21 0.01 0.01 0.01 -0.04 7.03 7.03 2k1sA18 ASN 35 HD22 0.01 -0.02 0.02 -0.04 7.74 7.72 2k1sA18 VAL 36 H 0.04 0.22 -0.50 -0.55 8.24 7.45 2k1sA18 VAL 36 HA 0.00 0.13 0.71 -0.75 4.13 4.22 2k1sA18 VAL 36 HB -0.00 0.03 0.16 -0.04 2.12 2.27 2k1sA18 VAL 36 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.90 2k1sA18 VAL 36 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.78 2k1sA18 THR 37 H 0.05 0.39 -0.31 -0.55 8.28 7.86 2k1sA18 THR 37 HA -0.11 0.05 1.00 -0.75 4.39 4.58 2k1sA18 THR 37 HB 0.20 0.01 0.04 -0.04 4.32 4.53 2k1sA18 THR 37 HG23 -0.27 -0.02 -0.09 -0.04 1.22 0.80 2k1sA18 PHE 38 H 0.18 0.64 0.27 -0.55 8.34 8.88 2k1sA18 PHE 38 HA 0.00 0.31 1.00 -0.75 4.62 5.18 2k1sA18 PHE 38 HB2 0.01 0.01 0.06 -0.04 3.15 3.19 2k1sA18 PHE 38 HB3 0.01 -0.08 0.09 -0.04 3.06 3.03 2k1sA18 PHE 38 HD2 0.01 -0.06 -0.24 -0.04 7.28 6.95 2k1sA18 PHE 38 HE2 0.01 -0.00 -0.14 -0.04 7.38 7.21 2k1sA18 PHE 38 HZ 0.00 0.16 0.00 -0.04 7.32 7.45 2k1sA18 ASP 39 H 0.23 0.14 0.06 -0.55 8.40 8.28 2k1sA18 ASP 39 HA 0.07 0.24 0.76 -0.75 4.63 4.94 2k1sA18 ASP 39 HB2 0.04 -0.09 0.12 -0.04 2.71 2.74 2k1sA18 ASP 39 HB3 0.06 0.08 -0.03 -0.04 2.70 2.77 2k1sA18 SER 40 H 0.04 0.09 0.07 -0.55 8.46 8.11 2k1sA18 SER 40 HA 0.03 0.13 0.39 -0.75 4.49 4.28 2k1sA18 SER 40 HB2 0.02 0.02 0.12 -0.04 3.95 4.07 2k1sA18 SER 40 HB3 0.02 -0.08 0.16 -0.04 3.93 3.99 2k1sA18 SER 41 H 0.02 0.05 -0.11 -0.55 8.46 7.88 2k1sA18 SER 41 HA -0.00 0.26 0.91 -0.75 4.49 4.91 2k1sA18 SER 41 HB2 0.00 0.03 -0.19 -0.04 3.95 3.75 2k1sA18 SER 41 HB3 0.00 -0.03 0.14 -0.04 3.93 4.00 2k1sA18 SER 42 H 0.01 0.44 -0.00 -0.55 8.46 8.37 2k1sA18 SER 42 HA 0.01 0.11 0.24 -0.75 4.49 4.11 2k1sA18 SER 42 HB2 0.03 0.28 0.08 -0.04 3.95 4.30 2k1sA18 SER 42 HB3 0.06 -0.10 -0.08 -0.04 3.93 3.77 2k1sA18 ALA 43 H 0.06 0.17 0.07 -0.55 8.40 8.16 2k1sA18 ALA 43 HA 0.15 0.27 0.79 -0.75 4.34 4.80 2k1sA18 ALA 43 HB3 0.08 0.02 0.08 -0.04 1.41 1.54 2k1sA18 THR 44 H 0.16 -0.02 -0.43 -0.55 8.28 7.44 2k1sA18 THR 44 HA 0.05 0.10 0.38 -0.75 4.39 4.16 2k1sA18 THR 44 HB 0.07 -0.09 0.01 -0.04 4.32 4.27 2k1sA18 THR 44 HG23 0.01 0.04 -0.19 -0.04 1.22 1.04 2k1sA18 LEU 45 H -0.04 0.15 0.20 -0.55 8.37 8.13 2k1sA18 LEU 45 HA -0.42 0.29 0.80 -0.75 4.35 4.26 2k1sA18 LEU 45 HB2 -0.11 -0.06 0.13 -0.04 1.64 1.56 2k1sA18 LEU 45 HB3 -0.21 0.01 -0.01 -0.04 1.64 1.39 2k1sA18 LEU 45 HG -0.13 0.05 -0.00 -0.04 1.64 1.52 2k1sA18 LEU 45 HD13 -0.08 0.02 -0.03 -0.04 0.93 0.80 2k1sA18 LEU 45 HD23 -0.71 0.01 -0.16 -0.04 0.89 -0.01 2k1sA18 LYS 46 H -0.18 0.75 0.20 -0.55 8.42 8.64 2k1sA18 LYS 46 HA -0.04 0.10 0.36 -0.75 4.32 3.98 2k1sA18 LYS 46 HB2 -0.06 -0.09 -0.04 -0.04 1.87 1.64 2k1sA18 LYS 46 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.71 2k1sA18 LYS 46 HG2 -0.01 -0.07 -0.24 -0.04 1.46 1.09 2k1sA18 LYS 46 HG3 -0.05 0.12 -0.63 -0.04 1.46 0.86 2k1sA18 LYS 46 HD2 0.02 0.37 -0.12 -0.04 1.69 1.91 2k1sA18 LYS 46 HD3 -0.01 -0.11 -0.33 -0.04 1.68 1.19 2k1sA18 LYS 46 HE2 -0.01 -0.14 -0.00 -0.04 2.99 2.80 2k1sA18 LYS 46 HE3 0.00 -0.09 -0.03 -0.04 2.99 2.84 2k1sA18 PRO 47 HA -0.03 0.11 0.42 -0.51 4.44 4.42 2k1sA18 PRO 47 HB2 -0.02 0.00 0.07 -0.04 2.28 2.30 2k1sA18 PRO 47 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 2k1sA18 PRO 47 HG2 -0.01 0.05 0.09 -0.04 2.03 2.12 2k1sA18 PRO 47 HG3 -0.02 0.07 0.10 -0.04 2.03 2.15 2k1sA18 PRO 47 HD2 -0.02 0.10 0.20 -0.04 3.68 3.92 2k1sA18 PRO 47 HD3 -0.02 0.19 0.18 -0.04 3.65 3.96 2k1sA18 ALA 48 H -0.03 0.13 -0.16 -0.55 8.40 7.80 2k1sA18 ALA 48 HA -0.02 0.09 0.51 -0.75 4.34 4.16 2k1sA18 ALA 48 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 2k1sA18 GLY 49 H -0.06 -0.00 -0.22 -0.55 8.43 7.60 2k1sA18 GLY 49 HA2 -0.07 0.07 0.44 -0.51 4.01 3.95 2k1sA18 GLY 49 HA3 -0.12 0.12 0.45 -0.51 4.01 3.94 2k1sA18 ALA 50 H -0.08 0.84 -0.18 -0.55 8.40 8.43 2k1sA18 ALA 50 HA -0.08 0.02 0.37 -0.75 4.34 3.89 2k1sA18 ALA 50 HB3 -0.06 0.02 0.01 -0.04 1.41 1.35 2k1sA18 ASN 51 H -0.04 0.43 -0.19 -0.55 8.53 8.18 2k1sA18 ASN 51 HA -0.03 0.03 0.44 -0.75 4.76 4.45 2k1sA18 ASN 51 HB2 -0.02 0.13 0.20 -0.04 2.88 3.14 2k1sA18 ASN 51 HB3 -0.02 -0.03 0.03 -0.04 2.79 2.73 2k1sA18 ASN 51 HD21 -0.03 0.67 0.22 -0.04 7.03 7.85 2k1sA18 ASN 51 HD22 -0.02 -0.09 0.04 -0.04 7.74 7.63 2k1sA18 THR 52 H -0.03 0.58 -0.22 -0.55 8.28 8.06 2k1sA18 THR 52 HA -0.02 0.02 0.49 -0.75 4.39 4.13 2k1sA18 THR 52 HB -0.03 0.16 0.20 -0.04 4.32 4.61 2k1sA18 THR 52 HG23 -0.01 -0.03 -0.12 -0.04 1.22 1.02 2k1sA18 LEU 53 H -0.04 0.73 -0.04 -0.55 8.37 8.48 2k1sA18 LEU 53 HA -0.02 -0.02 0.41 -0.75 4.35 3.96 2k1sA18 LEU 53 HB2 -0.04 0.15 0.15 -0.04 1.64 1.86 2k1sA18 LEU 53 HB3 -0.02 -0.05 0.00 -0.04 1.64 1.53 2k1sA18 LEU 53 HG -0.07 0.22 0.08 -0.04 1.64 1.83 2k1sA18 LEU 53 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.75 2k1sA18 LEU 53 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 2k1sA18 THR 54 H -0.03 0.54 -0.28 -0.55 8.28 7.96 2k1sA18 THR 54 HA -0.02 0.02 0.40 -0.75 4.39 4.04 2k1sA18 THR 54 HB -0.02 0.18 0.18 -0.04 4.32 4.62 2k1sA18 THR 54 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.09 2k1sA18 GLY 55 H -0.02 0.53 -0.20 -0.55 8.43 8.20 2k1sA18 GLY 55 HA2 -0.01 0.01 0.46 -0.51 4.01 3.95 2k1sA18 GLY 55 HA3 -0.01 0.07 0.33 -0.51 4.01 3.89 2k1sA18 VAL 56 H -0.01 0.51 -0.19 -0.55 8.24 8.00 2k1sA18 VAL 56 HA 0.00 0.02 0.49 -0.75 4.13 3.88 2k1sA18 VAL 56 HB -0.00 0.12 0.18 -0.04 2.12 2.38 2k1sA18 VAL 56 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 2k1sA18 VAL 56 HG23 -0.00 0.09 -0.03 -0.04 0.95 0.97 2k1sA18 ALA 57 H -0.01 0.78 0.00 -0.55 8.40 8.63 2k1sA18 ALA 57 HA 0.00 -0.01 0.30 -0.75 4.34 3.88 2k1sA18 ALA 57 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2k1sA18 MET 58 H -0.01 0.41 -0.49 -0.55 8.47 7.84 2k1sA18 MET 58 HA -0.03 0.06 0.44 -0.75 4.52 4.25 2k1sA18 MET 58 HB2 -0.02 0.19 0.17 -0.04 2.15 2.45 2k1sA18 MET 58 HB3 -0.02 0.17 0.20 -0.04 2.03 2.34 2k1sA18 MET 58 HG2 -0.02 -0.04 0.00 -0.04 2.63 2.53 2k1sA18 MET 58 HG3 -0.04 -0.05 -0.14 -0.04 2.56 2.30 2k1sA18 MET 58 HE3 -0.03 -0.02 -0.01 -0.04 2.10 2.00 2k1sA18 VAL 59 H -0.01 0.54 -0.10 -0.55 8.24 8.12 2k1sA18 VAL 59 HA -0.04 0.01 0.40 -0.75 4.13 3.75 2k1sA18 VAL 59 HB 0.02 0.11 0.08 -0.04 2.12 2.29 2k1sA18 VAL 59 HG13 0.11 -0.00 0.07 -0.04 0.97 1.11 2k1sA18 VAL 59 HG23 0.01 0.09 0.04 -0.04 0.95 1.05 2k1sA18 LEU 60 H 0.00 0.45 -0.35 -0.55 8.37 7.93 2k1sA18 LEU 60 HA 0.04 0.07 0.41 -0.75 4.35 4.12 2k1sA18 LEU 60 HB2 0.01 0.09 0.04 -0.04 1.64 1.73 2k1sA18 LEU 60 HB3 0.02 -0.04 -0.05 -0.04 1.64 1.53 2k1sA18 LEU 60 HG 0.01 0.34 -0.11 -0.04 1.64 1.85 2k1sA18 LEU 60 HD13 0.01 -0.03 -0.18 -0.04 0.93 0.69 2k1sA18 LEU 60 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.76 2k1sA18 LYS 61 H -0.03 0.45 -0.38 -0.55 8.42 7.91 2k1sA18 LYS 61 HA -0.02 0.06 0.56 -0.75 4.32 4.16 2k1sA18 LYS 61 HB2 -0.02 0.07 0.01 -0.04 1.87 1.89 2k1sA18 LYS 61 HB3 -0.04 0.06 0.08 -0.04 1.79 1.85 2k1sA18 LYS 61 HG2 -0.04 -0.07 -0.03 -0.04 1.46 1.28 2k1sA18 LYS 61 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.41 2k1sA18 LYS 61 HD2 -0.02 -0.10 0.06 -0.04 1.69 1.59 2k1sA18 LYS 61 HD3 -0.02 0.11 0.03 -0.04 1.68 1.76 2k1sA18 LYS 61 HE2 -0.03 0.02 0.04 -0.04 2.99 2.97 2k1sA18 LYS 61 HE3 -0.03 -0.11 0.01 -0.04 2.99 2.81 2k1sA18 GLU 62 H -0.11 0.34 -0.20 -0.55 8.60 8.09 2k1sA18 GLU 62 HA -0.26 0.02 0.55 -0.75 4.29 3.84 2k1sA18 GLU 62 HB2 -0.38 0.14 0.18 -0.04 2.09 1.99 2k1sA18 GLU 62 HB3 -0.82 -0.10 0.02 -0.04 1.99 1.05 2k1sA18 GLU 62 HG2 -0.19 -0.06 0.03 -0.04 2.34 2.08 2k1sA18 GLU 62 HG3 -0.14 0.33 0.04 -0.04 2.34 2.53 2k1sA18 TYR 63 H -0.10 0.45 -0.36 -0.55 8.29 7.73 2k1sA18 TYR 63 HA 0.04 0.17 0.83 -0.75 4.56 4.85 2k1sA18 TYR 63 HB2 -0.21 0.04 0.17 -0.04 3.06 3.03 2k1sA18 TYR 63 HB3 -0.57 -0.11 0.06 -0.04 2.98 2.32 2k1sA18 TYR 63 HD2 -0.26 0.06 0.00 -0.04 7.15 6.90 2k1sA18 TYR 63 HE2 -0.13 -0.02 -0.07 -0.04 6.85 6.59 2k1sA18 PRO 64 HA 0.07 0.26 0.46 -0.51 4.44 4.72 2k1sA18 PRO 64 HB2 0.04 -0.08 0.25 -0.04 2.28 2.45 2k1sA18 PRO 64 HB3 0.03 0.12 0.15 -0.04 2.02 2.27 2k1sA18 PRO 64 HG2 0.07 -0.07 -0.01 -0.04 2.03 1.97 2k1sA18 PRO 64 HG3 0.03 0.09 0.04 -0.04 2.03 2.15 2k1sA18 PRO 64 HD2 0.16 0.00 -0.01 -0.04 3.68 3.80 2k1sA18 PRO 64 HD3 0.01 0.34 -0.52 -0.04 3.65 3.44 2k1sA18 LYS 65 H 0.26 0.39 -0.59 -0.55 8.42 7.92 2k1sA18 LYS 65 HA 0.06 0.22 0.88 -0.75 4.32 4.73 2k1sA18 LYS 65 HB2 0.21 0.00 -0.02 -0.04 1.87 2.02 2k1sA18 LYS 65 HB3 -0.05 -0.07 0.18 -0.04 1.79 1.81 2k1sA18 LYS 65 HG2 0.14 0.00 -0.24 -0.04 1.46 1.32 2k1sA18 LYS 65 HG3 -0.21 -0.04 -0.03 -0.04 1.46 1.14 2k1sA18 LYS 65 HD2 -0.03 -0.05 0.04 -0.04 1.69 1.61 2k1sA18 LYS 65 HD3 0.03 0.18 -0.05 -0.04 1.68 1.80 2k1sA18 LYS 65 HE2 0.04 0.04 -0.08 -0.04 2.99 2.95 2k1sA18 LYS 65 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2k1sA18 THR 66 H 0.10 0.21 -0.09 -0.55 8.28 7.96 2k1sA18 THR 66 HA 0.06 0.17 0.99 -0.75 4.39 4.85 2k1sA18 THR 66 HB 0.05 0.03 -0.07 -0.04 4.32 4.29 2k1sA18 THR 66 HG23 0.09 -0.02 -0.20 -0.04 1.22 1.04 2k1sA18 ALA 67 H 0.03 0.90 0.19 -0.55 8.40 8.98 2k1sA18 ALA 67 HA 0.02 0.14 0.83 -0.75 4.34 4.58 2k1sA18 ALA 67 HB3 0.03 -0.03 0.03 -0.04 1.41 1.40 2k1sA18 VAL 68 H 0.02 0.52 0.18 -0.55 8.24 8.41 2k1sA18 VAL 68 HA 0.02 0.11 0.54 -0.75 4.13 4.05 2k1sA18 VAL 68 HB 0.02 -0.02 0.10 -0.04 2.12 2.17 2k1sA18 VAL 68 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.73 2k1sA18 VAL 68 HG23 0.02 0.02 -0.12 -0.04 0.95 0.82 2k1sA18 ASN 69 H 0.02 0.59 0.33 -0.55 8.53 8.92 2k1sA18 ASN 69 HA 0.01 0.18 1.01 -0.75 4.76 5.20 2k1sA18 ASN 69 HB2 0.02 0.12 0.34 -0.04 2.88 3.31 2k1sA18 ASN 69 HB3 0.00 -0.03 0.06 -0.04 2.79 2.78 2k1sA18 ASN 69 HD21 0.04 -0.02 -0.12 -0.04 7.03 6.88 2k1sA18 ASN 69 HD22 0.02 -0.11 -0.56 -0.04 7.74 7.05 2k1sA18 VAL 70 H 0.00 0.75 0.23 -0.55 8.24 8.66 2k1sA18 VAL 70 HA 0.02 0.22 1.01 -0.75 4.13 4.63 2k1sA18 VAL 70 HB 0.01 -0.07 0.12 -0.04 2.12 2.13 2k1sA18 VAL 70 HG13 0.04 0.00 -0.14 -0.04 0.97 0.84 2k1sA18 VAL 70 HG23 0.02 0.03 -0.26 -0.04 0.95 0.70 2k1sA18 ILE 71 H 0.01 0.77 0.26 -0.55 8.25 8.74 2k1sA18 ILE 71 HA -0.11 0.23 1.01 -0.75 4.18 4.56 2k1sA18 ILE 71 HB 0.03 -0.07 0.26 -0.04 1.89 2.06 2k1sA18 ILE 71 HG12 -0.06 -0.00 -0.03 -0.04 1.49 1.36 2k1sA18 ILE 71 HG13 -0.00 0.06 -0.05 -0.04 1.21 1.17 2k1sA18 ILE 71 HG23 -0.42 0.00 -0.07 -0.04 0.93 0.40 2k1sA18 ILE 71 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.83 2k1sA18 GLY 72 H -0.16 0.68 0.40 -0.55 8.43 8.80 2k1sA18 GLY 72 HA2 -0.03 0.17 1.02 -0.51 4.01 4.66 2k1sA18 GLY 72 HA3 -0.10 0.08 0.42 -0.51 4.01 3.90 2k1sA18 TYR 73 H 0.12 0.56 0.47 -0.55 8.29 8.89 2k1sA18 TYR 73 HA -0.02 0.02 1.12 -0.75 4.56 4.93 2k1sA18 TYR 73 HB2 -0.01 -0.04 0.35 -0.04 3.06 3.32 2k1sA18 TYR 73 HB3 -0.01 0.07 0.27 -0.04 2.98 3.27 2k1sA18 TYR 73 HD2 -0.00 0.22 -0.01 -0.04 7.15 7.31 2k1sA18 TYR 73 HE2 -0.00 -0.03 -0.06 -0.04 6.85 6.71 2k1sA18 THR 74 H 0.15 0.42 0.07 -0.55 8.28 8.36 2k1sA18 THR 74 HA 0.03 0.04 0.31 -0.75 4.39 4.02 2k1sA18 THR 74 HB -0.02 0.25 0.04 -0.04 4.32 4.55 2k1sA18 THR 74 HG23 -0.01 -0.05 -0.22 -0.04 1.22 0.90 2k1sA18 ASP 75 H 0.01 0.19 0.08 -0.55 8.40 8.13 2k1sA18 ASP 75 HA 0.02 0.15 0.85 -0.75 4.63 4.89 2k1sA18 ASP 75 HB2 0.01 -0.03 0.04 -0.04 2.71 2.68 2k1sA18 ASP 75 HB3 0.01 0.13 0.07 -0.04 2.70 2.86 2k1sA18 SER 76 H 0.01 0.28 0.12 -0.55 8.46 8.33 2k1sA18 SER 76 HA 0.00 0.03 0.41 -0.75 4.49 4.18 2k1sA18 SER 76 HB2 -0.00 0.23 -0.12 -0.04 3.95 4.02 2k1sA18 SER 76 HB3 0.00 -0.01 -0.25 -0.04 3.93 3.63 2k1sA18 THR 77 H 0.00 0.20 0.11 -0.55 8.28 8.04 2k1sA18 THR 77 HA 0.01 0.22 0.95 -0.75 4.39 4.81 2k1sA18 THR 77 HB 0.01 -0.00 0.14 -0.04 4.32 4.42 2k1sA18 THR 77 HG23 0.01 0.02 -0.05 -0.04 1.22 1.15 2k1sA18 GLY 78 H 0.02 0.27 0.02 -0.55 8.43 8.19 2k1sA18 GLY 78 HA2 0.03 0.07 0.36 -0.51 4.01 3.95 2k1sA18 GLY 78 HA3 0.02 0.18 0.51 -0.51 4.01 4.20 2k1sA18 GLY 79 H 0.00 0.38 -0.15 -0.55 8.43 8.12 2k1sA18 GLY 79 HA2 -0.02 0.06 0.36 -0.51 4.01 3.90 2k1sA18 GLY 79 HA3 -0.03 0.04 0.35 -0.51 4.01 3.85 2k1sA18 HIS 80 H 0.10 0.37 0.40 -0.55 8.41 8.74 2k1sA18 HIS 80 HA -0.01 0.11 0.32 -0.75 4.63 4.30 2k1sA18 HIS 80 HB2 -0.01 0.06 0.09 -0.04 3.26 3.35 2k1sA18 HIS 80 HB3 -0.01 0.11 0.17 -0.04 3.20 3.43 2k1sA18 HIS 80 HD2 -0.00 0.05 0.12 -0.04 6.97 7.09 2k1sA18 HIS 80 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.70 2k1sA18 ASP 81 H -0.58 0.06 -0.24 -0.55 8.40 7.10 2k1sA18 ASP 81 HA -0.22 0.14 0.39 -0.75 4.63 4.18 2k1sA18 ASP 81 HB2 -0.44 0.05 0.08 -0.04 2.71 2.36 2k1sA18 ASP 81 HB3 -0.23 -0.06 0.07 -0.04 2.70 2.44 2k1sA18 LEU 82 H -0.12 0.07 -0.20 -0.55 8.37 7.58 2k1sA18 LEU 82 HA -0.05 0.07 0.37 -0.75 4.35 3.98 2k1sA18 LEU 82 HB2 -0.04 0.07 0.06 -0.04 1.64 1.68 2k1sA18 LEU 82 HB3 -0.04 0.05 -0.02 -0.04 1.64 1.59 2k1sA18 LEU 82 HG -0.06 -0.08 0.02 -0.04 1.64 1.48 2k1sA18 LEU 82 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 2k1sA18 LEU 82 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.80 2k1sA18 ASN 83 H -0.04 0.43 -0.33 -0.55 8.53 8.04 2k1sA18 ASN 83 HA -0.02 0.02 0.28 -0.75 4.76 4.29 2k1sA18 ASN 83 HB2 0.02 0.14 0.09 -0.04 2.88 3.08 2k1sA18 ASN 83 HB3 0.00 0.04 -0.10 -0.04 2.79 2.69 2k1sA18 ASN 83 HD21 0.05 -0.00 -0.16 -0.04 7.03 6.88 2k1sA18 ASN 83 HD22 0.03 -0.10 -0.41 -0.04 7.74 7.21 2k1sA18 MET 84 H -0.02 0.47 -0.24 -0.55 8.47 8.13 2k1sA18 MET 84 HA -0.03 0.08 0.28 -0.75 4.52 4.10 2k1sA18 MET 84 HB2 -0.01 0.06 0.16 -0.04 2.15 2.33 2k1sA18 MET 84 HB3 -0.01 -0.03 0.02 -0.04 2.03 1.97 2k1sA18 MET 84 HG2 0.04 0.07 0.06 -0.04 2.63 2.76 2k1sA18 MET 84 HG3 0.05 -0.05 0.03 -0.04 2.56 2.55 2k1sA18 MET 84 HE3 -0.00 -0.02 0.02 -0.04 2.10 2.06 2k1sA18 ARG 85 H -0.04 0.52 -0.10 -0.55 8.46 8.29 2k1sA18 ARG 85 HA -0.03 0.03 0.35 -0.75 4.34 3.93 2k1sA18 ARG 85 HB2 -0.04 0.01 0.13 -0.04 1.90 1.96 2k1sA18 ARG 85 HB3 -0.03 -0.03 -0.01 -0.04 1.80 1.69 2k1sA18 ARG 85 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.60 2k1sA18 ARG 85 HG3 -0.05 0.29 0.09 -0.04 1.67 1.97 2k1sA18 ARG 85 HD2 -0.04 -0.05 -0.11 -0.04 3.22 2.98 2k1sA18 ARG 85 HD3 -0.03 -0.00 -0.04 -0.04 3.22 3.11 2k1sA18 LEU 86 H -0.04 0.58 -0.23 -0.55 8.37 8.14 2k1sA18 LEU 86 HA -0.06 0.01 0.28 -0.75 4.35 3.83 2k1sA18 LEU 86 HB2 -0.04 0.05 0.10 -0.04 1.64 1.70 2k1sA18 LEU 86 HB3 -0.05 0.04 0.08 -0.04 1.64 1.66 2k1sA18 LEU 86 HG -0.04 -0.01 -0.02 -0.04 1.64 1.53 2k1sA18 LEU 86 HD13 -0.09 -0.00 -0.16 -0.04 0.93 0.64 2k1sA18 LEU 86 HD23 -0.06 -0.02 -0.00 -0.04 0.89 0.77 2k1sA18 SER 87 H -0.06 0.56 -0.10 -0.55 8.46 8.32 2k1sA18 SER 87 HA -0.11 0.11 0.23 -0.75 4.49 3.96 2k1sA18 SER 87 HB2 -0.10 0.02 -0.07 -0.04 3.95 3.76 2k1sA18 SER 87 HB3 -0.06 -0.02 -0.10 -0.04 3.93 3.72 2k1sA18 GLN 88 H -0.06 0.54 -0.24 -0.55 8.47 8.17 2k1sA18 GLN 88 HA -0.05 -0.01 0.38 -0.75 4.36 3.92 2k1sA18 GLN 88 HB2 -0.04 0.04 0.17 -0.04 2.15 2.29 2k1sA18 GLN 88 HB3 -0.03 0.09 0.12 -0.04 2.02 2.16 2k1sA18 GLN 88 HG2 -0.02 0.00 0.01 -0.04 2.40 2.35 2k1sA18 GLN 88 HG3 -0.02 -0.03 -0.12 -0.04 2.39 2.17 2k1sA18 GLN 88 HE21 -0.03 0.30 0.08 -0.04 6.97 7.28 2k1sA18 GLN 88 HE22 -0.03 0.01 0.08 -0.04 7.69 7.71 2k1sA18 GLN 89 H -0.06 0.50 -0.18 -0.55 8.47 8.19 2k1sA18 GLN 89 HA -0.02 0.01 0.45 -0.75 4.36 4.05 2k1sA18 GLN 89 HB2 -0.06 0.16 0.12 -0.04 2.15 2.33 2k1sA18 GLN 89 HB3 -0.02 -0.09 0.02 -0.04 2.02 1.89 2k1sA18 GLN 89 HG2 -0.02 -0.06 0.03 -0.04 2.40 2.31 2k1sA18 GLN 89 HG3 -0.03 0.24 0.13 -0.04 2.39 2.69 2k1sA18 GLN 89 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 2k1sA18 GLN 89 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.58 2k1sA18 ARG 90 H -0.14 0.47 -0.26 -0.55 8.46 7.97 2k1sA18 ARG 90 HA -0.46 0.04 0.52 -0.75 4.34 3.68 2k1sA18 ARG 90 HB2 -0.24 0.13 0.18 -0.04 1.90 1.93 2k1sA18 ARG 90 HB3 -0.72 -0.04 0.01 -0.04 1.80 1.01 2k1sA18 ARG 90 HG2 -0.26 0.33 0.09 -0.04 1.67 1.78 2k1sA18 ARG 90 HG3 -0.30 0.00 -0.01 -0.04 1.67 1.32 2k1sA18 ARG 90 HD2 -1.05 -0.03 0.01 -0.04 3.22 2.10 2k1sA18 ARG 90 HD3 -0.81 -0.06 0.04 -0.04 3.22 2.36 2k1sA18 ALA 91 H -0.08 0.56 -0.10 -0.55 8.40 8.23 2k1sA18 ALA 91 HA 0.05 0.03 0.34 -0.75 4.34 4.01 2k1sA18 ALA 91 HB3 -0.02 0.03 0.02 -0.04 1.41 1.39 2k1sA18 ASP 92 H -0.00 0.53 -0.25 -0.55 8.40 8.13 2k1sA18 ASP 92 HA 0.02 0.01 0.43 -0.75 4.63 4.34 2k1sA18 ASP 92 HB2 -0.00 0.11 0.10 -0.04 2.71 2.89 2k1sA18 ASP 92 HB3 0.01 0.07 0.17 -0.04 2.70 2.91 2k1sA18 SER 93 H 0.08 0.59 -0.21 -0.55 8.46 8.38 2k1sA18 SER 93 HA 0.08 -0.01 0.47 -0.75 4.49 4.28 2k1sA18 SER 93 HB2 0.19 0.04 0.20 -0.04 3.95 4.34 2k1sA18 SER 93 HB3 0.47 0.11 0.10 -0.04 3.93 4.57 2k1sA18 VAL 94 H 0.19 0.39 -0.33 -0.55 8.24 7.95 2k1sA18 VAL 94 HA 0.05 0.03 0.43 -0.75 4.13 3.88 2k1sA18 VAL 94 HB 0.10 0.15 0.11 -0.04 2.12 2.44 2k1sA18 VAL 94 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.83 2k1sA18 VAL 94 HG23 0.28 0.07 -0.03 -0.04 0.95 1.23 2k1sA18 ALA 95 H 0.05 0.60 -0.13 -0.55 8.40 8.38 2k1sA18 ALA 95 HA 0.02 0.02 0.35 -0.75 4.34 3.97 2k1sA18 ALA 95 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 2k1sA18 SER 96 H 0.03 0.69 -0.01 -0.55 8.46 8.62 2k1sA18 SER 96 HA 0.01 -0.00 0.34 -0.75 4.49 4.09 2k1sA18 SER 96 HB2 0.01 -0.04 0.01 -0.04 3.95 3.90 2k1sA18 SER 96 HB3 0.02 -0.03 0.11 -0.04 3.93 3.98 2k1sA18 ALA 97 H 0.02 0.41 -0.46 -0.55 8.40 7.82 2k1sA18 ALA 97 HA -0.00 -0.01 0.47 -0.75 4.34 4.05 2k1sA18 ALA 97 HB3 -0.01 0.05 0.13 -0.04 1.41 1.54 2k1sA18 LEU 98 H 0.01 0.66 -0.05 -0.55 8.37 8.44 2k1sA18 LEU 98 HA -0.00 -0.01 0.32 -0.75 4.35 3.91 2k1sA18 LEU 98 HB2 0.01 0.13 0.11 -0.04 1.64 1.85 2k1sA18 LEU 98 HB3 0.01 -0.08 0.00 -0.04 1.64 1.53 2k1sA18 LEU 98 HG 0.01 0.38 0.08 -0.04 1.64 2.07 2k1sA18 LEU 98 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.76 2k1sA18 LEU 98 HD23 0.00 -0.05 -0.02 -0.04 0.89 0.78 2k1sA18 ILE 99 H 0.01 0.65 -0.18 -0.55 8.25 8.18 2k1sA18 ILE 99 HA 0.00 0.34 0.46 -0.75 4.18 4.22 2k1sA18 ILE 99 HB 0.00 0.13 0.11 -0.04 1.89 2.09 2k1sA18 ILE 99 HG12 0.00 0.01 -0.12 -0.04 1.49 1.34 2k1sA18 ILE 99 HG13 0.01 0.32 -0.06 -0.04 1.21 1.44 2k1sA18 ILE 99 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.81 2k1sA18 ILE 99 HD13 0.01 -0.05 -0.08 -0.04 0.88 0.72 2k1sA18 THR 100 H -0.00 0.43 -0.42 -0.55 8.28 7.74 2k1sA18 THR 100 HA -0.00 -0.02 0.36 -0.75 4.39 3.97 2k1sA18 THR 100 HB -0.01 0.23 0.18 -0.04 4.32 4.69 2k1sA18 THR 100 HG23 -0.01 -0.04 -0.01 -0.04 1.22 1.12 2k1sA18 GLN 101 H -0.01 0.34 -0.25 -0.55 8.47 8.01 2k1sA18 GLN 101 HA -0.01 0.07 0.54 -0.75 4.36 4.20 2k1sA18 GLN 101 HB2 -0.01 0.06 0.07 -0.04 2.15 2.23 2k1sA18 GLN 101 HB3 -0.01 -0.01 0.04 -0.04 2.02 1.99 2k1sA18 GLN 101 HG2 -0.01 0.02 0.06 -0.04 2.40 2.43 2k1sA18 GLN 101 HG3 -0.01 -0.02 -0.02 -0.04 2.39 2.30 2k1sA18 GLN 101 HE21 -0.01 -0.05 -0.05 -0.04 6.97 6.81 2k1sA18 GLN 101 HE22 -0.02 -0.01 -0.07 -0.04 7.69 7.56 2k1sA18 GLY 102 H -0.01 0.31 -0.55 -0.55 8.43 7.64 2k1sA18 GLY 102 HA2 -0.01 0.00 0.20 -0.51 4.01 3.69 2k1sA18 GLY 102 HA3 -0.01 0.15 0.82 -0.51 4.01 4.47 2k1sA18 VAL 103 H -0.00 0.31 0.04 -0.55 8.24 8.03 2k1sA18 VAL 103 HA -0.00 0.08 0.56 -0.75 4.13 4.01 2k1sA18 VAL 103 HB 0.00 -0.06 -0.36 -0.04 2.12 1.66 2k1sA18 VAL 103 HG13 0.01 0.04 -0.16 -0.04 0.97 0.81 2k1sA18 VAL 103 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 2k1sA18 ASP 104 H -0.00 0.16 0.15 -0.55 8.40 8.16 2k1sA18 ASP 104 HA -0.00 0.07 0.46 -0.75 4.63 4.41 2k1sA18 ASP 104 HB2 -0.01 0.00 0.09 -0.04 2.71 2.75 2k1sA18 ASP 104 HB3 -0.02 -0.13 0.05 -0.04 2.70 2.57 2k1sA18 ALA 105 H -0.00 0.15 0.20 -0.55 8.40 8.20 2k1sA18 ALA 105 HA 0.00 0.17 0.39 -0.75 4.34 4.15 2k1sA18 ALA 105 HB3 0.00 0.02 0.11 -0.04 1.41 1.49 2k1sA18 SER 106 H -0.01 0.04 -0.09 -0.55 8.46 7.86 2k1sA18 SER 106 HA 0.00 0.15 0.33 -0.75 4.49 4.22 2k1sA18 SER 106 HB2 -0.04 -0.00 -0.00 -0.04 3.95 3.86 2k1sA18 SER 106 HB3 -0.02 0.06 0.08 -0.04 3.93 4.02 2k1sA18 ARG 107 H -0.01 0.13 -0.62 -0.55 8.46 7.41 2k1sA18 ARG 107 HA -0.01 0.19 0.69 -0.75 4.34 4.46 2k1sA18 ARG 107 HB2 -0.01 -0.03 0.13 -0.04 1.90 1.95 2k1sA18 ARG 107 HB3 -0.03 -0.05 -0.03 -0.04 1.80 1.65 2k1sA18 ARG 107 HG2 -0.01 0.09 -0.03 -0.04 1.67 1.69 2k1sA18 ARG 107 HG3 0.00 -0.01 -0.25 -0.04 1.67 1.38 2k1sA18 ARG 107 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 2k1sA18 ARG 107 HD3 0.01 0.15 0.05 -0.04 3.22 3.39 2k1sA18 ILE 108 H 0.01 0.27 -0.45 -0.55 8.25 7.53 2k1sA18 ILE 108 HA 0.01 0.37 0.98 -0.75 4.18 4.78 2k1sA18 ILE 108 HB 0.01 0.07 0.20 -0.04 1.89 2.13 2k1sA18 ILE 108 HG12 0.01 -0.03 -0.10 -0.04 1.49 1.33 2k1sA18 ILE 108 HG13 0.01 0.19 -0.08 -0.04 1.21 1.29 2k1sA18 ILE 108 HG23 0.01 -0.04 -0.16 -0.04 0.93 0.70 2k1sA18 ILE 108 HD13 0.01 -0.05 -0.12 -0.04 0.88 0.68 2k1sA18 ARG 109 H 0.01 0.62 0.19 -0.55 8.46 8.73 2k1sA18 ARG 109 HA -0.00 0.16 0.92 -0.75 4.34 4.66 2k1sA18 ARG 109 HB2 0.02 0.07 -0.06 -0.04 1.90 1.88 2k1sA18 ARG 109 HB3 -0.00 -0.07 0.14 -0.04 1.80 1.82 2k1sA18 ARG 109 HG2 -0.05 -0.07 -0.25 -0.04 1.67 1.26 2k1sA18 ARG 109 HG3 -0.04 0.03 -0.05 -0.04 1.67 1.57 2k1sA18 ARG 109 HD2 -0.15 -0.02 -0.07 -0.04 3.22 2.95 2k1sA18 ARG 109 HD3 -0.11 0.06 -0.06 -0.04 3.22 3.07 2k1sA18 THR 110 H -0.01 0.25 0.11 -0.55 8.28 8.08 2k1sA18 THR 110 HA -0.02 0.23 0.86 -0.75 4.39 4.71 2k1sA18 THR 110 HB -0.02 -0.04 -0.05 -0.04 4.32 4.18 2k1sA18 THR 110 HG23 0.01 0.02 -0.16 -0.04 1.22 1.05 2k1sA18 GLN 111 H -0.05 0.77 0.31 -0.55 8.47 8.96 2k1sA18 GLN 111 HA -0.06 0.16 0.97 -0.75 4.36 4.68 2k1sA18 GLN 111 HB2 -0.08 -0.03 0.13 -0.04 2.15 2.13 2k1sA18 GLN 111 HB3 -0.08 -0.00 -0.04 -0.04 2.02 1.86 2k1sA18 GLN 111 HG2 -0.06 0.04 -0.16 -0.04 2.40 2.18 2k1sA18 GLN 111 HG3 -0.05 0.02 -0.40 -0.04 2.39 1.92 2k1sA18 GLN 111 HE21 -0.07 -0.02 -0.06 -0.04 6.97 6.77 2k1sA18 GLN 111 HE22 -0.05 0.00 -0.06 -0.04 7.69 7.55 2k1sA18 GLY 112 H -0.06 0.24 0.08 -0.55 8.43 8.13 2k1sA18 GLY 112 HA2 -0.12 0.13 0.81 -0.51 4.01 4.31 2k1sA18 GLY 112 HA3 -0.07 0.00 0.27 -0.51 4.01 3.70 2k1sA18 LEU 113 H -0.24 0.54 0.33 -0.55 8.37 8.46 2k1sA18 LEU 113 HA -0.09 0.16 0.78 -0.75 4.35 4.45 2k1sA18 LEU 113 HB2 -0.43 0.11 0.05 -0.04 1.64 1.32 2k1sA18 LEU 113 HB3 -0.11 -0.11 0.00 -0.04 1.64 1.38 2k1sA18 LEU 113 HG -0.20 0.05 -0.19 -0.04 1.64 1.25 2k1sA18 LEU 113 HD13 -0.14 0.00 -0.06 -0.04 0.93 0.69 2k1sA18 LEU 113 HD23 -0.07 0.02 -0.14 -0.04 0.89 0.66 2k1sA18 GLY 114 H -0.16 0.51 0.33 -0.55 8.43 8.56 2k1sA18 GLY 114 HA2 0.01 -0.07 0.30 -0.51 4.01 3.74 2k1sA18 GLY 114 HA3 -0.01 0.10 0.43 -0.51 4.01 4.02 2k1sA18 PRO 115 HA 0.09 0.11 0.60 -0.51 4.44 4.73 2k1sA18 PRO 115 HB2 0.03 -0.02 0.23 -0.04 2.28 2.48 2k1sA18 PRO 115 HB3 0.03 -0.05 0.23 -0.04 2.02 2.20 2k1sA18 PRO 115 HG2 0.03 -0.01 -0.01 -0.04 2.03 1.99 2k1sA18 PRO 115 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 2k1sA18 PRO 115 HD2 0.02 0.23 0.20 -0.04 3.68 4.09 2k1sA18 PRO 115 HD3 0.02 0.01 0.15 -0.04 3.65 3.79 2k1sA18 ALA 116 H 0.04 0.29 -0.73 -0.55 8.40 7.45 2k1sA18 ALA 116 HA 0.02 0.01 0.36 -0.75 4.34 3.98 2k1sA18 ALA 116 HB3 0.00 0.03 0.05 -0.04 1.41 1.44 2k1sA18 ASN 117 H 0.15 0.11 -0.34 -0.55 8.53 7.91 2k1sA18 ASN 117 HA 0.05 0.25 0.80 -0.75 4.76 5.10 2k1sA18 ASN 117 HB2 0.06 0.01 -0.02 -0.04 2.88 2.90 2k1sA18 ASN 117 HB3 0.06 0.03 -0.10 -0.04 2.79 2.74 2k1sA18 ASN 117 HD21 0.13 0.01 0.02 -0.04 7.03 7.15 2k1sA18 ASN 117 HD22 0.44 -0.01 -0.02 -0.04 7.74 8.11 2k1sA18 PRO 118 HA -0.01 0.02 0.47 -0.51 4.44 4.41 2k1sA18 PRO 118 HB2 -0.00 0.08 0.12 -0.04 2.28 2.44 2k1sA18 PRO 118 HB3 0.00 -0.03 0.09 -0.04 2.02 2.05 2k1sA18 PRO 118 HG2 0.01 -0.05 0.08 -0.04 2.03 2.04 2k1sA18 PRO 118 HG3 0.03 0.10 0.06 -0.04 2.03 2.18 2k1sA18 PRO 118 HD2 0.02 0.05 0.11 -0.04 3.68 3.82 2k1sA18 PRO 118 HD3 0.04 0.38 -0.37 -0.04 3.65 3.65 2k1sA18 ILE 119 H -0.10 0.19 0.18 -0.55 8.25 7.98 2k1sA18 ILE 119 HA -0.04 0.14 0.50 -0.75 4.18 4.02 2k1sA18 ILE 119 HB -0.07 -0.02 0.10 -0.04 1.89 1.87 2k1sA18 ILE 119 HG12 -0.15 0.00 -0.05 -0.04 1.49 1.25 2k1sA18 ILE 119 HG13 -0.08 -0.04 -0.36 -0.04 1.21 0.69 2k1sA18 ILE 119 HG23 -0.15 0.03 -0.01 -0.04 0.93 0.77 2k1sA18 ILE 119 HD13 -0.12 0.02 -0.14 -0.04 0.88 0.60 2k1sA18 ALA 120 H -0.03 0.10 -0.44 -0.55 8.40 7.48 2k1sA18 ALA 120 HA -0.02 0.15 0.49 -0.75 4.34 4.21 2k1sA18 ALA 120 HB3 -0.02 0.03 -0.02 -0.04 1.41 1.36 2k1sA18 SER 121 H -0.01 0.12 0.12 -0.55 8.46 8.15 2k1sA18 SER 121 HA -0.00 0.20 0.61 -0.75 4.49 4.53 2k1sA18 SER 121 HB2 -0.00 0.13 0.10 -0.04 3.95 4.13 2k1sA18 SER 121 HB3 -0.01 -0.05 0.14 -0.04 3.93 3.97 2k1sA18 ASN 122 H -0.00 0.26 0.16 -0.55 8.53 8.41 2k1sA18 ASN 122 HA -0.00 0.17 0.60 -0.75 4.76 4.77 2k1sA18 ASN 122 HB2 0.00 0.03 0.07 -0.04 2.88 2.95 2k1sA18 ASN 122 HB3 0.00 -0.01 0.10 -0.04 2.79 2.85 2k1sA18 ASN 122 HD21 0.01 0.08 0.04 -0.04 7.03 7.12 2k1sA18 ASN 122 HD22 0.01 -0.07 -0.00 -0.04 7.74 7.63 2k1sA18 SER 123 H -0.00 -0.01 -0.38 -0.55 8.46 7.52 2k1sA18 SER 123 HA 0.00 0.19 0.65 -0.75 4.49 4.58 2k1sA18 SER 123 HB2 -0.00 -0.03 -0.01 -0.04 3.95 3.87 2k1sA18 SER 123 HB3 -0.00 0.05 0.08 -0.04 3.93 4.02 2k1sA18 THR 124 H -0.00 0.16 -0.32 -0.55 8.28 7.56 2k1sA18 THR 124 HA -0.00 0.26 0.92 -0.75 4.39 4.81 2k1sA18 THR 124 HB -0.00 -0.07 0.09 -0.04 4.32 4.29 2k1sA18 THR 124 HG23 -0.00 0.03 -0.09 -0.04 1.22 1.12 2k1sA18 ALA 125 H -0.00 0.25 0.12 -0.55 8.40 8.22 2k1sA18 ALA 125 HA -0.00 0.14 0.40 -0.75 4.34 4.12 2k1sA18 ALA 125 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 2k1sA18 GLU 126 H -0.00 0.05 -0.24 -0.55 8.60 7.86 2k1sA18 GLU 126 HA -0.00 0.15 0.44 -0.75 4.29 4.13 2k1sA18 GLU 126 HB2 -0.01 -0.06 0.05 -0.04 2.09 2.04 2k1sA18 GLU 126 HB3 -0.01 0.09 -0.00 -0.04 1.99 2.04 2k1sA18 GLU 126 HG2 -0.00 0.07 0.01 -0.04 2.34 2.38 2k1sA18 GLU 126 HG3 -0.00 -0.10 0.05 -0.04 2.34 2.24 2k1sA18 GLY 127 H -0.01 0.04 -0.20 -0.55 8.43 7.71 2k1sA18 GLY 127 HA2 -0.02 0.05 0.39 -0.51 4.01 3.92 2k1sA18 GLY 127 HA3 -0.01 0.33 0.31 -0.51 4.01 4.13 2k1sA18 LYS 128 H -0.01 0.46 -0.21 -0.55 8.42 8.12 2k1sA18 LYS 128 HA -0.00 0.01 0.39 -0.75 4.32 3.96 2k1sA18 LYS 128 HB2 -0.00 0.09 0.11 -0.04 1.87 2.03 2k1sA18 LYS 128 HB3 0.00 -0.03 0.00 -0.04 1.79 1.72 2k1sA18 LYS 128 HG2 0.00 -0.07 0.02 -0.04 1.46 1.37 2k1sA18 LYS 128 HG3 -0.00 0.09 0.02 -0.04 1.46 1.53 2k1sA18 LYS 128 HD2 0.00 0.19 -0.14 -0.04 1.69 1.70 2k1sA18 LYS 128 HD3 -0.00 -0.12 -0.23 -0.04 1.68 1.29 2k1sA18 LYS 128 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2k1sA18 LYS 128 HE3 0.00 -0.04 -0.07 -0.04 2.99 2.84 2k1sA18 ALA 129 H -0.01 0.42 -0.30 -0.55 8.40 7.97 2k1sA18 ALA 129 HA 0.00 0.01 0.39 -0.75 4.34 3.99 2k1sA18 ALA 129 HB3 -0.00 0.03 0.13 -0.04 1.41 1.52 2k1sA18 GLN 130 H -0.02 0.46 -0.20 -0.55 8.47 8.17 2k1sA18 GLN 130 HA -0.02 0.06 0.44 -0.75 4.36 4.08 2k1sA18 GLN 130 HB2 -0.04 0.03 0.04 -0.04 2.15 2.14 2k1sA18 GLN 130 HB3 -0.04 -0.01 -0.06 -0.04 2.02 1.87 2k1sA18 GLN 130 HG2 -0.02 -0.02 -0.01 -0.04 2.40 2.31 2k1sA18 GLN 130 HG3 -0.02 0.22 0.03 -0.04 2.39 2.59 2k1sA18 GLN 130 HE21 -0.02 0.03 -0.03 -0.04 6.97 6.90 2k1sA18 GLN 130 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 2k1sA18 ASN 131 H -0.03 0.45 -0.29 -0.55 8.53 8.11 2k1sA18 ASN 131 HA -0.13 -0.05 0.21 -0.75 4.76 4.04 2k1sA18 ASN 131 HB2 -0.03 0.07 0.03 -0.04 2.88 2.92 2k1sA18 ASN 131 HB3 -0.01 0.05 -0.02 -0.04 2.79 2.77 2k1sA18 ASN 131 HD21 0.04 -0.08 -0.62 -0.04 7.03 6.33 2k1sA18 ASN 131 HD22 0.09 0.08 -0.12 -0.04 7.74 7.76 2k1sA18 ARG 132 H -0.01 0.34 -0.51 -0.55 8.46 7.73 2k1sA18 ARG 132 HA 0.04 -0.04 0.41 -0.75 4.34 4.01 2k1sA18 ARG 132 HB2 0.02 0.10 0.22 -0.04 1.90 2.19 2k1sA18 ARG 132 HB3 0.02 -0.02 0.07 -0.04 1.80 1.83 2k1sA18 ARG 132 HG2 0.01 -0.23 0.07 -0.04 1.67 1.47 2k1sA18 ARG 132 HG3 0.01 0.35 0.09 -0.04 1.67 2.07 2k1sA18 ARG 132 HD2 0.01 0.01 0.04 -0.04 3.22 3.24 2k1sA18 ARG 132 HD3 0.01 -0.07 -0.02 -0.04 3.22 3.10 2k1sA18 ARG 133 H 0.11 0.26 0.26 -0.55 8.46 8.53 2k1sA18 ARG 133 HA 0.07 -0.01 0.69 -0.75 4.34 4.34 2k1sA18 ARG 133 HB2 0.02 -0.01 -0.13 -0.04 1.90 1.74 2k1sA18 ARG 133 HB3 -0.02 0.17 -0.28 -0.04 1.80 1.62 2k1sA18 ARG 133 HG2 -0.19 0.05 -0.07 -0.04 1.67 1.42 2k1sA18 ARG 133 HG3 -0.13 -0.07 -0.26 -0.04 1.67 1.16 2k1sA18 ARG 133 HD2 -0.15 0.52 -0.16 -0.04 3.22 3.39 2k1sA18 ARG 133 HD3 -0.43 -0.10 -0.10 -0.04 3.22 2.55 2k1sA18 VAL 134 H 0.11 0.88 0.29 -0.55 8.24 8.98 2k1sA18 VAL 134 HA 0.17 0.28 1.08 -0.75 4.13 4.91 2k1sA18 VAL 134 HB 0.14 -0.00 0.12 -0.04 2.12 2.34 2k1sA18 VAL 134 HG13 0.11 -0.01 -0.22 -0.04 0.97 0.81 2k1sA18 VAL 134 HG23 0.21 -0.02 -0.16 -0.04 0.95 0.93 2k1sA18 GLU 135 H 0.16 0.67 0.29 -0.55 8.60 9.17 2k1sA18 GLU 135 HA 0.08 0.30 1.01 -0.75 4.29 4.93 2k1sA18 GLU 135 HB2 0.20 -0.03 0.18 -0.04 2.09 2.39 2k1sA18 GLU 135 HB3 0.10 -0.00 -0.09 -0.04 1.99 1.96 2k1sA18 GLU 135 HG2 0.08 0.02 -0.15 -0.04 2.34 2.25 2k1sA18 GLU 135 HG3 0.24 -0.01 -0.18 -0.04 2.34 2.35 2k1sA18 ILE 136 H 0.05 0.61 0.27 -0.55 8.25 8.63 2k1sA18 ILE 136 HA 0.04 0.30 1.02 -0.75 4.18 4.78 2k1sA18 ILE 136 HB 0.03 -0.07 0.25 -0.04 1.89 2.06 2k1sA18 ILE 136 HG12 0.04 0.01 -0.06 -0.04 1.49 1.43 2k1sA18 ILE 136 HG13 0.05 0.04 -0.04 -0.04 1.21 1.21 2k1sA18 ILE 136 HG23 0.02 0.00 -0.16 -0.04 0.93 0.75 2k1sA18 ILE 136 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.81 2k1sA18 THR 137 H 0.03 0.88 0.36 -0.55 8.28 8.99 2k1sA18 THR 137 HA 0.02 0.15 0.75 -0.75 4.39 4.56 2k1sA18 THR 137 HB 0.02 -0.05 0.17 -0.04 4.32 4.41 2k1sA18 THR 137 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.06 2k1sA18 LEU 138 H 0.02 0.82 0.31 -0.55 8.37 8.97 2k1sA18 LEU 138 HA 0.02 0.22 0.74 -0.75 4.35 4.58 2k1sA18 LEU 138 HB2 0.01 -0.14 0.34 -0.04 1.64 1.81 2k1sA18 LEU 138 HB3 0.02 -0.00 0.06 -0.04 1.64 1.67 2k1sA18 LEU 138 HG 0.02 0.14 0.00 -0.04 1.64 1.76 2k1sA18 LEU 138 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 2k1sA18 LEU 138 HD23 0.02 0.01 -0.17 -0.04 0.89 0.71 2k1sA18 SER 139 H 0.03 0.58 0.37 -0.55 8.46 8.89 2k1sA18 SER 139 HA 0.02 0.15 0.84 -0.75 4.49 4.74 2k1sA18 SER 139 HB2 0.02 -0.01 -0.01 -0.04 3.95 3.91 2k1sA18 SER 139 HB3 0.03 -0.01 0.11 -0.04 3.93 4.01 2k1sA18 PRO 140 HA 0.03 0.15 0.55 -0.51 4.44 4.66 2k1sA18 PRO 140 HB2 0.01 -0.03 -0.01 -0.04 2.28 2.21 2k1sA18 PRO 140 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 2k1sA18 PRO 140 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 2k1sA18 PRO 140 HG3 0.02 0.06 0.08 -0.04 2.03 2.16 2k1sA18 PRO 140 HD2 0.02 0.08 0.23 -0.04 3.68 3.97 2k1sA18 PRO 140 HD3 0.02 0.19 0.20 -0.04 3.65 4.02 2k1sA18 LEU 141 H 0.02 0.49 0.23 -0.55 8.37 8.57 2k1sA18 LEU 141 HA 0.01 0.01 0.37 -0.75 4.35 3.99 2k1sA18 LEU 141 HB2 0.03 0.19 -0.26 -0.04 1.64 1.56 2k1sA18 LEU 141 HB3 0.01 -0.03 0.20 -0.04 1.64 1.78 2k1sA18 LEU 141 HG 0.01 0.04 -0.29 -0.04 1.64 1.36 2k1sA18 LEU 141 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 2k1sA18 LEU 141 HD23 -0.00 -0.05 -0.16 -0.04 0.89 0.64 2k1sA18 LEU 142 H -0.01 0.61 0.29 -0.55 8.37 8.72 2k1sA18 LEU 142 HA 0.00 0.17 0.67 -0.75 4.35 4.44 2k1sA18 LEU 142 HB2 -0.03 -0.02 0.16 -0.04 1.64 1.71 2k1sA18 LEU 142 HB3 0.00 0.03 -0.04 -0.04 1.64 1.59 2k1sA18 LEU 142 HG -0.01 0.21 -0.12 -0.04 1.64 1.68 2k1sA18 LEU 142 HD13 -0.03 0.00 -0.18 -0.04 0.93 0.68 2k1sA18 LEU 142 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2k1sA18 GLU 143 H -0.04 0.11 0.07 -0.55 8.60 8.20 2k1sA18 GLU 143 HA -0.31 0.18 0.35 -0.75 4.29 3.76 2k1sA18 GLU 143 HB2 0.02 0.01 0.06 -0.04 2.09 2.13 2k1sA18 GLU 143 HB3 0.16 0.05 0.10 -0.04 1.99 2.26 2k1sA18 GLU 143 HG2 0.01 -0.06 -0.00 -0.04 2.34 2.24 2k1sA18 GLU 143 HG3 0.06 0.03 -0.00 -0.04 2.34 2.39 2k1sA18 HIS 144 H -0.06 0.09 -0.84 -0.55 8.41 7.06 2k1sA18 HIS 144 HA -0.06 0.12 0.36 -0.75 4.63 4.29 2k1sA18 HIS 144 HB2 -0.01 0.00 -0.05 -0.04 3.26 3.16 2k1sA18 HIS 144 HB3 0.06 -0.03 0.01 -0.04 3.20 3.19 2k1sA18 HIS 144 HD2 0.02 0.02 -0.04 -0.04 6.97 6.92 2k1sA18 HIS 144 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 2k1sA18 HIS 145 H -0.26 0.15 -0.07 -0.55 8.41 7.68 2k1sA18 HIS 145 HA -0.00 0.15 0.77 -0.75 4.63 4.79 2k1sA18 HIS 145 HB2 -0.00 -0.02 -0.03 -0.04 3.26 3.17 2k1sA18 HIS 145 HB3 -0.09 0.00 -0.01 -0.04 3.20 3.06 2k1sA18 HIS 145 HD2 -0.06 -0.04 0.04 -0.04 6.97 6.86 2k1sA18 HIS 145 HE1 0.01 -0.01 0.04 -0.04 7.75 7.75 2k1sA18 HIS 146 H 0.13 0.22 0.02 -0.55 8.41 8.24 2k1sA18 HIS 146 HA 0.09 0.19 0.83 -0.75 4.63 4.98 2k1sA18 HIS 146 HB2 0.06 0.02 0.11 -0.04 3.26 3.42 2k1sA18 HIS 146 HB3 0.07 -0.03 0.05 -0.04 3.20 3.24 2k1sA18 HIS 146 HD2 -0.00 -0.02 -0.03 -0.04 6.97 6.87 2k1sA18 HIS 146 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 2k1sA18 HIS 147 H 0.30 0.27 -0.16 -0.55 8.41 8.27 2k1sA18 HIS 147 HA 0.13 0.18 0.86 -0.75 4.63 5.04 2k1sA18 HIS 147 HB2 0.09 0.01 -0.06 -0.04 3.26 3.26 2k1sA18 HIS 147 HB3 0.09 0.01 0.14 -0.04 3.20 3.39 2k1sA18 HIS 147 HD2 0.08 -0.02 -0.09 -0.04 6.97 6.90 2k1sA18 HIS 147 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.68 2k1sA18 HIS 148 H 0.32 0.26 -0.16 -0.55 8.41 8.28 2k1sA18 HIS 148 HA 0.02 0.08 0.63 -0.75 4.63 4.60 2k1sA18 HIS 148 HB2 0.10 -0.04 -0.27 -0.04 3.26 3.00 2k1sA18 HIS 148 HB3 0.05 0.04 0.10 -0.04 3.20 3.34 2k1sA18 HIS 148 HD2 0.05 0.03 -0.02 -0.04 6.97 6.99 2k1sA18 HIS 148 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2k1sA18 HIS 149 H 0.03 0.12 -0.05 -0.55 8.41 7.95 2k1sA18 HIS 149 HA 0.08 0.29 0.79 -0.75 4.63 5.03 2k1sA18 HIS 149 HB2 0.11 -0.01 -0.07 -0.04 3.26 3.26 2k1sA18 HIS 149 HB3 0.03 0.01 0.05 -0.04 3.20 3.25 2k1sA18 HIS 149 HD2 0.06 0.03 0.00 -0.04 6.97 7.01 2k1sA18 HIS 149 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73