============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 25 0.900 11.483 12.829 -14.173 -99.200 -91.000 PHE 38 1.000 9.193 12.550 -8.771 -99.200 -91.000 TRP 39 1.040 5.296 7.420 -14.458 -99.200 -91.000 TRP6 39 1.020 2.963 7.487 -14.108 -99.200 -91.000 PHE 45 1.000 -4.066 14.095 -15.570 -99.200 -91.000 PHE 49 1.000 0.224 3.613 -13.090 -99.200 -91.000 PHE 53 1.000 0.123 -7.974 -8.780 -99.200 -91.000 HIS 54 0.900 8.723 -11.541 -13.741 -99.200 -91.000 HIS 56 0.900 0.123 -18.365 -11.720 -99.200 -91.000 TYR 67 0.840 0.383 14.198 -2.195 -99.200 -91.000 PHE 68 1.000 -0.690 16.958 -6.840 -99.200 -91.000 PHE 85 1.000 -6.450 -4.768 -19.406 -99.200 -91.000 TRP 88 1.040 -11.009 -6.185 -7.901 -99.200 -91.000 TRP6 88 1.020 -8.799 -6.283 -7.083 -99.200 -91.000 HIS 95 0.900 -6.805 19.362 -3.889 -99.200 -91.000 HIS 108 0.900 -10.428 -9.725 1.258 -99.200 -91.000 TYR 113 0.840 -0.009 -9.295 -17.526 -99.200 -91.000 PHE 116 1.000 -3.233 0.700 -9.925 -99.200 -91.000 PHE 122 1.000 -10.400 16.047 -6.874 -99.200 -91.000 HIS 124 0.900 -0.789 22.031 -13.434 -99.200 -91.000 PHE 125 1.000 2.022 19.095 -15.177 -99.200 -91.000 HIS 129 0.900 7.871 6.242 -3.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpwA12 MET 1 H 0.01 0.00 0.07 -0.55 8.47 8.01 1xpwA12 MET 1 HA 0.01 -0.04 0.17 -0.75 4.52 3.91 1xpwA12 MET 1 HB2 0.01 -0.02 0.10 -0.04 2.15 2.19 1xpwA12 MET 1 HB3 0.01 0.00 0.06 -0.04 2.03 2.06 1xpwA12 MET 1 HG2 0.01 -0.01 -0.29 -0.04 2.63 2.30 1xpwA12 MET 1 HG3 0.01 0.00 -0.03 -0.04 2.56 2.50 1xpwA12 MET 1 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.03 1xpwA12 ARG 2 H 0.01 0.22 0.11 -0.55 8.46 8.25 1xpwA12 ARG 2 HA 0.01 0.32 1.03 -0.75 4.34 4.95 1xpwA12 ARG 2 HB2 0.01 0.01 -0.11 -0.04 1.90 1.77 1xpwA12 ARG 2 HB3 0.01 0.01 0.02 -0.04 1.80 1.80 1xpwA12 ARG 2 HG2 0.01 -0.00 -0.10 -0.04 1.67 1.54 1xpwA12 ARG 2 HG3 0.01 0.00 -0.01 -0.04 1.67 1.63 1xpwA12 ARG 2 HD2 0.02 -0.00 -0.05 -0.04 3.22 3.14 1xpwA12 ARG 2 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 1xpwA12 LYS 3 H 0.01 0.33 0.21 -0.55 8.42 8.42 1xpwA12 LYS 3 HA 0.02 -0.08 0.25 -0.75 4.32 3.76 1xpwA12 LYS 3 HB2 0.02 0.20 0.03 -0.04 1.87 2.08 1xpwA12 LYS 3 HB3 0.02 -0.03 0.18 -0.04 1.79 1.91 1xpwA12 LYS 3 HG2 0.01 -0.00 -0.05 -0.04 1.46 1.38 1xpwA12 LYS 3 HG3 0.02 -0.02 -0.20 -0.04 1.46 1.21 1xpwA12 LYS 3 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.62 1xpwA12 LYS 3 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 1xpwA12 LYS 3 HE2 0.02 0.00 -0.07 -0.04 2.99 2.89 1xpwA12 LYS 3 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 1xpwA12 ILE 4 H 0.02 0.30 -0.10 -0.55 8.25 7.92 1xpwA12 ILE 4 HA 0.03 0.16 0.67 -0.75 4.18 4.29 1xpwA12 ILE 4 HB 0.02 -0.03 -0.18 -0.04 1.89 1.67 1xpwA12 ILE 4 HG12 0.04 0.10 -0.45 -0.04 1.49 1.14 1xpwA12 ILE 4 HG13 0.03 -0.03 -0.04 -0.04 1.21 1.13 1xpwA12 ILE 4 HG23 0.02 0.05 -0.17 -0.04 0.93 0.79 1xpwA12 ILE 4 HD13 0.03 0.00 -0.11 -0.04 0.88 0.76 1xpwA12 ASP 5 H 0.04 0.17 0.07 -0.55 8.40 8.14 1xpwA12 ASP 5 HA 0.08 0.02 0.41 -0.75 4.63 4.38 1xpwA12 ASP 5 HB2 0.05 0.09 0.10 -0.04 2.71 2.91 1xpwA12 ASP 5 HB3 0.05 0.03 0.17 -0.04 2.70 2.91 1xpwA12 LEU 6 H 0.13 0.60 0.42 -0.55 8.37 8.98 1xpwA12 LEU 6 HA 0.14 0.18 0.52 -0.75 4.35 4.43 1xpwA12 LEU 6 HB2 0.24 -0.04 0.12 -0.04 1.64 1.92 1xpwA12 LEU 6 HB3 0.22 0.01 0.07 -0.04 1.64 1.89 1xpwA12 LEU 6 HG 0.06 0.33 0.06 -0.04 1.64 2.05 1xpwA12 LEU 6 HD13 -0.08 -0.08 -0.14 -0.04 0.93 0.59 1xpwA12 LEU 6 HD23 0.03 -0.02 -0.22 -0.04 0.89 0.63 1xpwA12 CYS 7 H 0.15 -0.15 -0.06 -0.55 8.50 7.89 1xpwA12 CYS 7 HA -0.00 0.26 0.68 -0.75 4.58 4.77 1xpwA12 CYS 7 HB2 0.07 -0.08 0.16 -0.04 2.97 3.07 1xpwA12 CYS 7 HB3 -0.00 0.05 0.07 -0.04 2.97 3.04 1xpwA12 LEU 8 H 0.07 -0.02 -0.35 -0.55 8.37 7.52 1xpwA12 LEU 8 HA 0.00 0.05 0.30 -0.75 4.35 3.94 1xpwA12 LEU 8 HB2 0.04 0.04 0.05 -0.04 1.64 1.73 1xpwA12 LEU 8 HB3 0.03 -0.07 -0.05 -0.04 1.64 1.51 1xpwA12 LEU 8 HG 0.03 0.04 -0.00 -0.04 1.64 1.67 1xpwA12 LEU 8 HD13 0.03 0.02 -0.00 -0.04 0.93 0.94 1xpwA12 LEU 8 HD23 0.01 -0.07 -0.01 -0.04 0.89 0.78 1xpwA12 SER 9 H -0.01 0.11 0.16 -0.55 8.46 8.17 1xpwA12 SER 9 HA -0.03 0.29 0.47 -0.75 4.49 4.47 1xpwA12 SER 9 HB2 -0.03 0.10 0.07 -0.04 3.95 4.05 1xpwA12 SER 9 HB3 -0.04 0.06 0.20 -0.04 3.93 4.11 1xpwA12 SER 10 H 0.01 -0.02 -0.48 -0.55 8.46 7.42 1xpwA12 SER 10 HA 0.00 0.15 0.41 -0.75 4.49 4.30 1xpwA12 SER 10 HB2 0.02 0.00 -0.07 -0.04 3.95 3.86 1xpwA12 SER 10 HB3 0.02 0.05 0.06 -0.04 3.93 4.01 1xpwA12 GLU 11 H 0.02 0.34 -0.52 -0.55 8.60 7.89 1xpwA12 GLU 11 HA 0.04 0.14 0.68 -0.75 4.29 4.39 1xpwA12 GLU 11 HB2 0.06 0.19 -0.01 -0.04 2.09 2.28 1xpwA12 GLU 11 HB3 0.07 0.02 0.07 -0.04 1.99 2.11 1xpwA12 GLU 11 HG2 0.04 -0.13 -0.10 -0.04 2.34 2.11 1xpwA12 GLU 11 HG3 0.06 0.07 -0.01 -0.04 2.34 2.43 1xpwA12 GLY 12 H -0.00 0.23 -0.47 -0.55 8.43 7.64 1xpwA12 GLY 12 HA2 -0.07 0.04 0.26 -0.51 4.01 3.73 1xpwA12 GLY 12 HA3 0.00 0.10 0.52 -0.51 4.01 4.12 1xpwA12 SER 13 H -0.00 0.04 -0.28 -0.55 8.46 7.67 1xpwA12 SER 13 HA 0.01 0.10 0.38 -0.75 4.49 4.22 1xpwA12 SER 13 HB2 -0.03 0.01 -0.24 -0.04 3.95 3.65 1xpwA12 SER 13 HB3 -0.07 0.05 -0.03 -0.04 3.93 3.84 1xpwA12 GLU 14 H -0.06 0.35 0.26 -0.55 8.60 8.60 1xpwA12 GLU 14 HA -0.09 0.12 0.82 -0.75 4.29 4.39 1xpwA12 GLU 14 HB2 -0.03 -0.06 0.06 -0.04 2.09 2.02 1xpwA12 GLU 14 HB3 -0.05 0.01 0.06 -0.04 1.99 1.97 1xpwA12 GLU 14 HG2 -0.39 0.22 -0.05 -0.04 2.34 2.08 1xpwA12 GLU 14 HG3 -0.20 -0.04 0.01 -0.04 2.34 2.07 1xpwA12 VAL 15 H -0.06 0.14 0.19 -0.55 8.24 7.96 1xpwA12 VAL 15 HA -0.02 0.20 1.13 -0.75 4.13 4.69 1xpwA12 VAL 15 HB -0.09 0.01 -0.02 -0.04 2.12 1.99 1xpwA12 VAL 15 HG13 -0.10 0.05 -0.09 -0.04 0.97 0.79 1xpwA12 VAL 15 HG23 -0.09 -0.04 -0.09 -0.04 0.95 0.69 1xpwA12 ILE 16 H 0.03 0.82 0.39 -0.55 8.25 8.94 1xpwA12 ILE 16 HA 0.03 0.19 0.93 -0.75 4.18 4.58 1xpwA12 ILE 16 HB 0.10 0.07 -0.13 -0.04 1.89 1.88 1xpwA12 ILE 16 HG12 0.06 -0.02 -0.23 -0.04 1.49 1.26 1xpwA12 ILE 16 HG13 0.06 -0.01 0.07 -0.04 1.21 1.29 1xpwA12 ILE 16 HG23 0.17 -0.02 -0.07 -0.04 0.93 0.97 1xpwA12 ILE 16 HD13 0.09 0.00 -0.04 -0.04 0.88 0.89 1xpwA12 LEU 17 H 0.03 0.19 0.11 -0.55 8.37 8.15 1xpwA12 LEU 17 HA 0.03 0.07 0.37 -0.75 4.35 4.06 1xpwA12 LEU 17 HB2 0.04 -0.03 -0.27 -0.04 1.64 1.34 1xpwA12 LEU 17 HB3 0.04 -0.19 0.33 -0.04 1.64 1.77 1xpwA12 LEU 17 HG 0.02 0.02 -0.01 -0.04 1.64 1.63 1xpwA12 LEU 17 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.83 1xpwA12 LEU 17 HD23 0.03 0.01 -0.24 -0.04 0.89 0.65 1xpwA12 ALA 18 H 0.04 0.14 0.39 -0.55 8.40 8.42 1xpwA12 ALA 18 HA 0.09 0.10 0.68 -0.75 4.34 4.46 1xpwA12 ALA 18 HB3 -0.06 0.06 0.03 -0.04 1.41 1.39 1xpwA12 THR 19 H 0.12 0.59 0.31 -0.55 8.28 8.75 1xpwA12 THR 19 HA 0.07 0.11 0.38 -0.75 4.39 4.19 1xpwA12 THR 19 HB 0.06 0.06 0.04 -0.04 4.32 4.44 1xpwA12 THR 19 HG23 0.03 0.01 0.04 -0.04 1.22 1.27 1xpwA12 SER 20 H 0.26 0.03 -0.07 -0.55 8.46 8.13 1xpwA12 SER 20 HA 0.10 0.17 0.89 -0.75 4.49 4.89 1xpwA12 SER 20 HB2 0.44 0.01 0.20 -0.04 3.95 4.57 1xpwA12 SER 20 HB3 -0.01 -0.06 0.17 -0.04 3.93 4.00 1xpwA12 SER 21 H 0.11 0.33 -0.00 -0.55 8.46 8.36 1xpwA12 SER 21 HA 0.30 0.14 1.01 -0.75 4.49 5.19 1xpwA12 SER 21 HB2 0.08 -0.05 0.00 -0.04 3.95 3.94 1xpwA12 SER 21 HB3 0.10 0.14 -0.00 -0.04 3.93 4.12 1xpwA12 ASP 22 H 0.19 0.34 0.16 -0.55 8.40 8.53 1xpwA12 ASP 22 HA 0.04 0.20 0.94 -0.75 4.63 5.06 1xpwA12 ASP 22 HB2 0.01 0.06 0.00 -0.04 2.71 2.74 1xpwA12 ASP 22 HB3 0.08 0.21 0.09 -0.04 2.70 3.04 1xpwA12 GLU 23 H 0.02 0.16 0.14 -0.55 8.60 8.37 1xpwA12 GLU 23 HA 0.00 0.18 0.51 -0.75 4.29 4.22 1xpwA12 GLU 23 HB2 0.00 0.04 0.08 -0.04 2.09 2.17 1xpwA12 GLU 23 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.01 1xpwA12 GLU 23 HG2 -0.03 0.02 -0.09 -0.04 2.34 2.21 1xpwA12 GLU 23 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 1xpwA12 LYS 24 H -0.01 -0.02 -0.03 -0.55 8.42 7.81 1xpwA12 LYS 24 HA -0.15 0.18 0.61 -0.75 4.32 4.21 1xpwA12 LYS 24 HB2 -0.12 -0.01 0.00 -0.04 1.87 1.70 1xpwA12 LYS 24 HB3 -0.27 0.05 0.08 -0.04 1.79 1.61 1xpwA12 LYS 24 HG2 -0.07 0.05 -0.03 -0.04 1.46 1.37 1xpwA12 LYS 24 HG3 -0.03 -0.11 0.05 -0.04 1.46 1.33 1xpwA12 LYS 24 HD2 -0.00 0.01 0.00 -0.04 1.69 1.65 1xpwA12 LYS 24 HD3 -0.05 0.03 0.00 -0.04 1.68 1.62 1xpwA12 LYS 24 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1xpwA12 LYS 24 HE3 -0.01 0.02 0.00 -0.04 2.99 2.95 1xpwA12 HIS 25 H 0.02 -0.13 -0.48 -0.55 8.41 7.28 1xpwA12 HIS 25 HA -0.13 0.27 0.79 -0.75 4.63 4.80 1xpwA12 HIS 25 HB2 -0.16 -0.12 0.17 -0.04 3.26 3.12 1xpwA12 HIS 25 HB3 -0.26 0.11 0.19 -0.04 3.20 3.20 1xpwA12 HIS 25 HD2 -0.77 0.10 0.01 -0.04 6.97 6.26 1xpwA12 HIS 25 HE1 -0.11 -0.02 -0.08 -0.04 7.75 7.50 1xpwA12 PRO 26 HA 0.11 0.24 0.61 -0.51 4.44 4.89 1xpwA12 PRO 26 HB2 -0.01 -0.22 0.01 -0.04 2.28 2.01 1xpwA12 PRO 26 HB3 0.01 0.10 0.13 -0.04 2.02 2.21 1xpwA12 PRO 26 HG2 -0.03 -0.00 0.00 -0.04 2.03 1.96 1xpwA12 PRO 26 HG3 -0.02 0.26 -0.04 -0.04 2.03 2.18 1xpwA12 PRO 26 HD2 -0.03 0.02 0.06 -0.04 3.68 3.68 1xpwA12 PRO 26 HD3 -0.09 0.21 -0.63 -0.04 3.65 3.11 1xpwA12 PRO 27 HA -0.53 0.10 0.31 -0.51 4.44 3.81 1xpwA12 PRO 27 HB2 -0.27 0.01 -0.04 -0.04 2.28 1.94 1xpwA12 PRO 27 HB3 -0.79 0.02 0.10 -0.04 2.02 1.30 1xpwA12 PRO 27 HG2 -0.13 0.09 0.00 -0.04 2.03 1.95 1xpwA12 PRO 27 HG3 -0.22 0.12 0.12 -0.04 2.03 2.01 1xpwA12 PRO 27 HD2 -0.05 0.10 0.16 -0.04 3.68 3.86 1xpwA12 PRO 27 HD3 0.05 0.19 0.31 -0.04 3.65 4.16 1xpwA12 GLU 28 H -0.07 0.14 -0.52 -0.55 8.60 7.61 1xpwA12 GLU 28 HA -0.10 0.17 0.82 -0.75 4.29 4.42 1xpwA12 GLU 28 HB2 -0.06 0.03 0.15 -0.04 2.09 2.16 1xpwA12 GLU 28 HB3 -0.06 0.01 0.06 -0.04 1.99 1.96 1xpwA12 GLU 28 HG2 -0.04 0.01 -0.36 -0.04 2.34 1.92 1xpwA12 GLU 28 HG3 -0.04 0.04 -0.02 -0.04 2.34 2.27 1xpwA12 ASN 29 H -0.03 0.42 -0.30 -0.55 8.53 8.08 1xpwA12 ASN 29 HA -0.02 0.04 0.30 -0.75 4.76 4.33 1xpwA12 ASN 29 HB2 0.02 0.36 -0.07 -0.04 2.88 3.15 1xpwA12 ASN 29 HB3 0.01 -0.04 -0.31 -0.04 2.79 2.40 1xpwA12 ASN 29 HD21 -0.03 -0.15 -0.20 -0.04 7.03 6.62 1xpwA12 ASN 29 HD22 -0.04 0.01 -0.05 -0.04 7.74 7.61 1xpwA12 ILE 30 H -0.07 0.06 -0.72 -0.55 8.25 6.97 1xpwA12 ILE 30 HA -0.07 0.07 0.51 -0.75 4.18 3.93 1xpwA12 ILE 30 HB -0.18 0.06 0.09 -0.04 1.89 1.82 1xpwA12 ILE 30 HG12 0.03 0.01 -0.00 -0.04 1.49 1.49 1xpwA12 ILE 30 HG13 -0.17 -0.07 -0.00 -0.04 1.21 0.93 1xpwA12 ILE 30 HG23 -0.13 -0.02 -0.16 -0.04 0.93 0.57 1xpwA12 ILE 30 HD13 -0.86 -0.01 -0.02 -0.04 0.88 -0.05 1xpwA12 ILE 31 H -0.11 0.08 -0.23 -0.55 8.25 7.44 1xpwA12 ILE 31 HA -0.12 0.13 0.69 -0.75 4.18 4.13 1xpwA12 ILE 31 HB -0.04 -0.28 0.17 -0.04 1.89 1.69 1xpwA12 ILE 31 HG12 -0.09 0.01 0.13 -0.04 1.49 1.49 1xpwA12 ILE 31 HG13 -0.07 0.14 0.26 -0.04 1.21 1.50 1xpwA12 ILE 31 HG23 -0.04 0.09 -0.06 -0.04 0.93 0.87 1xpwA12 ILE 31 HD13 -0.06 0.04 0.05 -0.04 0.88 0.87 1xpwA12 ASP 32 H -0.05 0.04 0.12 -0.55 8.40 7.97 1xpwA12 ASP 32 HA -0.02 0.01 0.37 -0.75 4.63 4.23 1xpwA12 ASP 32 HB2 -0.03 0.09 -0.10 -0.04 2.71 2.63 1xpwA12 ASP 32 HB3 -0.00 0.26 -0.19 -0.04 2.70 2.72 1xpwA12 GLY 33 H 0.01 0.95 0.31 -0.55 8.43 9.15 1xpwA12 GLY 33 HA2 0.03 -0.05 0.25 -0.51 4.01 3.74 1xpwA12 GLY 33 HA3 0.02 0.17 0.90 -0.51 4.01 4.59 1xpwA12 ASN 34 H 0.07 0.30 0.18 -0.55 8.53 8.54 1xpwA12 ASN 34 HA 0.07 0.20 0.79 -0.75 4.76 5.06 1xpwA12 ASN 34 HB2 0.07 0.02 0.05 -0.04 2.88 2.98 1xpwA12 ASN 34 HB3 0.07 -0.13 0.07 -0.04 2.79 2.76 1xpwA12 ASN 34 HD21 0.03 -0.04 -0.31 -0.04 7.03 6.67 1xpwA12 ASN 34 HD22 0.02 0.03 -0.19 -0.04 7.74 7.56 1xpwA12 PRO 35 HA -0.05 0.15 0.52 -0.51 4.44 4.55 1xpwA12 PRO 35 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.22 1xpwA12 PRO 35 HB3 -0.07 0.02 0.09 -0.04 2.02 2.03 1xpwA12 PRO 35 HG2 0.01 0.04 0.08 -0.04 2.03 2.11 1xpwA12 PRO 35 HG3 0.03 0.05 0.04 -0.04 2.03 2.11 1xpwA12 PRO 35 HD2 0.04 0.05 0.23 -0.04 3.68 3.96 1xpwA12 PRO 35 HD3 0.05 0.21 0.20 -0.04 3.65 4.07 1xpwA12 GLU 36 H 0.08 0.05 -0.12 -0.55 8.60 8.07 1xpwA12 GLU 36 HA 0.07 0.12 0.37 -0.75 4.29 4.10 1xpwA12 GLU 36 HB2 0.04 -0.03 0.04 -0.04 2.09 2.11 1xpwA12 GLU 36 HB3 0.07 -0.01 0.02 -0.04 1.99 2.03 1xpwA12 GLU 36 HG2 0.12 0.03 -0.05 -0.04 2.34 2.40 1xpwA12 GLU 36 HG3 0.08 -0.00 0.05 -0.04 2.34 2.43 1xpwA12 THR 37 H 0.19 0.02 -0.45 -0.55 8.28 7.49 1xpwA12 THR 37 HA 0.13 0.07 0.66 -0.75 4.39 4.50 1xpwA12 THR 37 HB 0.04 0.02 0.00 -0.04 4.32 4.34 1xpwA12 THR 37 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.12 1xpwA12 PHE 38 H -0.13 0.16 0.18 -0.55 8.34 8.00 1xpwA12 PHE 38 HA 0.13 0.30 0.60 -0.75 4.62 4.90 1xpwA12 PHE 38 HB2 0.13 0.05 0.03 -0.04 3.15 3.32 1xpwA12 PHE 38 HB3 0.20 0.12 -0.35 -0.04 3.06 3.00 1xpwA12 PHE 38 HD2 0.03 0.15 -0.32 -0.04 7.28 7.09 1xpwA12 PHE 38 HE2 -0.07 -0.03 -0.10 -0.04 7.38 7.14 1xpwA12 PHE 38 HZ -0.05 -0.04 -0.08 -0.04 7.32 7.11 1xpwA12 TRP 39 H 0.38 0.42 0.18 -0.55 7.97 8.39 1xpwA12 TRP 39 HA -0.10 0.18 0.83 -0.75 4.62 4.78 1xpwA12 TRP 39 HB2 -0.11 0.05 -0.20 -0.04 3.23 2.93 1xpwA12 TRP 39 HB3 -0.14 -0.01 0.05 -0.04 3.23 3.08 1xpwA12 TRP 39 HD1 -0.08 0.14 -0.11 -0.04 7.22 7.13 1xpwA12 TRP 39 HE1 -0.08 0.53 0.28 -0.04 10.20 10.89 1xpwA12 TRP 39 HE3 -0.27 -0.03 -0.14 -0.04 7.59 7.11 1xpwA12 TRP 39 HZ2 -0.05 -0.06 0.02 -0.04 7.44 7.30 1xpwA12 TRP 39 HZ3 -0.26 -0.05 -0.16 -0.04 7.13 6.61 1xpwA12 TRP 39 HH2 0.03 -0.08 -0.14 -0.04 7.19 6.96 1xpwA12 THR 40 H -0.80 0.26 0.17 -0.55 8.28 7.36 1xpwA12 THR 40 HA -0.50 0.18 1.06 -0.75 4.39 4.38 1xpwA12 THR 40 HB 0.06 0.01 -0.21 -0.04 4.32 4.14 1xpwA12 THR 40 HG23 -0.43 0.00 -0.18 -0.04 1.22 0.57 1xpwA12 THR 41 H -0.38 0.43 0.31 -0.55 8.28 8.09 1xpwA12 THR 41 HA -0.58 0.18 0.82 -0.75 4.39 4.05 1xpwA12 THR 41 HB -0.45 -0.06 -0.00 -0.04 4.32 3.77 1xpwA12 THR 41 HG23 -0.34 0.03 -0.09 -0.04 1.22 0.78 1xpwA12 THR 42 H -0.19 0.18 0.15 -0.55 8.28 7.87 1xpwA12 THR 42 HA -0.01 0.19 0.51 -0.75 4.39 4.32 1xpwA12 THR 42 HB -0.01 0.05 0.21 -0.04 4.32 4.53 1xpwA12 THR 42 HG23 -0.10 0.02 -0.04 -0.04 1.22 1.06 1xpwA12 GLY 43 H -0.08 0.07 -0.76 -0.55 8.43 7.11 1xpwA12 GLY 43 HA2 -0.06 0.19 0.29 -0.51 4.01 3.92 1xpwA12 GLY 43 HA3 -0.10 0.17 0.61 -0.51 4.01 4.18 1xpwA12 MET 44 H -0.20 -0.10 -0.50 -0.55 8.47 7.12 1xpwA12 MET 44 HA -0.05 0.17 0.44 -0.75 4.52 4.32 1xpwA12 MET 44 HB2 -0.05 0.05 -0.02 -0.04 2.15 2.08 1xpwA12 MET 44 HB3 -0.10 -0.15 0.08 -0.04 2.03 1.81 1xpwA12 MET 44 HG2 -0.03 0.11 -0.26 -0.04 2.63 2.41 1xpwA12 MET 44 HG3 -0.01 0.05 -0.09 -0.04 2.56 2.47 1xpwA12 MET 44 HE3 0.02 0.03 -0.01 -0.04 2.10 2.09 1xpwA12 PHE 45 H 0.10 0.44 0.19 -0.55 8.34 8.52 1xpwA12 PHE 45 HA 0.03 0.00 0.83 -0.75 4.62 4.73 1xpwA12 PHE 45 HB2 -0.03 0.04 0.10 -0.04 3.15 3.23 1xpwA12 PHE 45 HB3 -0.01 0.09 -0.03 -0.04 3.06 3.08 1xpwA12 PHE 45 HD2 -0.02 0.18 -0.14 -0.04 7.28 7.26 1xpwA12 PHE 45 HE2 -0.04 0.09 -0.27 -0.04 7.38 7.12 1xpwA12 PHE 45 HZ 0.01 -0.12 -0.40 -0.04 7.32 6.77 1xpwA12 PRO 46 HA 0.22 0.15 0.46 -0.51 4.44 4.76 1xpwA12 PRO 46 HB2 0.08 -0.03 -0.12 -0.04 2.28 2.16 1xpwA12 PRO 46 HB3 0.11 0.14 0.24 -0.04 2.02 2.47 1xpwA12 PRO 46 HG2 0.04 -0.04 0.02 -0.04 2.03 2.01 1xpwA12 PRO 46 HG3 0.05 -0.00 0.09 -0.04 2.03 2.13 1xpwA12 PRO 46 HD2 0.05 0.02 0.22 -0.04 3.68 3.94 1xpwA12 PRO 46 HD3 0.07 0.11 0.33 -0.04 3.65 4.11 1xpwA12 GLN 47 H 0.10 0.22 0.24 -0.55 8.47 8.49 1xpwA12 GLN 47 HA 0.06 0.21 0.85 -0.75 4.36 4.73 1xpwA12 GLN 47 HB2 0.14 -0.22 0.19 -0.04 2.15 2.22 1xpwA12 GLN 47 HB3 -0.03 0.40 0.05 -0.04 2.02 2.41 1xpwA12 GLN 47 HG2 0.33 -0.05 -0.24 -0.04 2.40 2.40 1xpwA12 GLN 47 HG3 0.16 -0.06 -0.02 -0.04 2.39 2.44 1xpwA12 GLN 47 HE21 -0.53 -0.14 -0.12 -0.04 6.97 6.14 1xpwA12 GLN 47 HE22 -1.57 -0.03 -0.23 -0.04 7.69 5.82 1xpwA12 GLU 48 H 0.15 0.13 0.25 -0.55 8.60 8.58 1xpwA12 GLU 48 HA 0.08 0.41 1.03 -0.75 4.29 5.05 1xpwA12 GLU 48 HB2 -0.06 0.02 -0.12 -0.04 2.09 1.89 1xpwA12 GLU 48 HB3 -0.01 0.07 -0.28 -0.04 1.99 1.73 1xpwA12 GLU 48 HG2 0.03 -0.04 0.02 -0.04 2.34 2.31 1xpwA12 GLU 48 HG3 0.01 -0.08 -0.07 -0.04 2.34 2.16 1xpwA12 PHE 49 H -0.24 0.65 0.33 -0.55 8.34 8.52 1xpwA12 PHE 49 HA -0.07 -0.02 0.82 -0.75 4.62 4.60 1xpwA12 PHE 49 HB2 -0.34 0.08 0.09 -0.04 3.15 2.93 1xpwA12 PHE 49 HB3 -0.38 0.01 0.04 -0.04 3.06 2.69 1xpwA12 PHE 49 HD2 -0.12 -0.02 -0.17 -0.04 7.28 6.93 1xpwA12 PHE 49 HE2 -0.08 -0.00 -0.09 -0.04 7.38 7.17 1xpwA12 PHE 49 HZ -0.27 -0.01 -0.09 -0.04 7.32 6.90 1xpwA12 ILE 50 H 0.07 0.36 0.34 -0.55 8.25 8.47 1xpwA12 ILE 50 HA 0.02 0.34 1.17 -0.75 4.18 4.96 1xpwA12 ILE 50 HB 0.11 0.01 0.11 -0.04 1.89 2.08 1xpwA12 ILE 50 HG12 0.01 -0.02 -0.17 -0.04 1.49 1.27 1xpwA12 ILE 50 HG13 0.03 -0.10 -0.06 -0.04 1.21 1.04 1xpwA12 ILE 50 HG23 0.23 -0.00 -0.27 -0.04 0.93 0.85 1xpwA12 ILE 50 HD13 0.11 0.00 -0.12 -0.04 0.88 0.83 1xpwA12 ILE 51 H 0.06 0.63 0.38 -0.55 8.25 8.77 1xpwA12 ILE 51 HA -0.02 0.21 1.16 -0.75 4.18 4.77 1xpwA12 ILE 51 HB -0.04 -0.06 0.14 -0.04 1.89 1.88 1xpwA12 ILE 51 HG12 0.07 0.04 -0.13 -0.04 1.49 1.43 1xpwA12 ILE 51 HG13 0.21 -0.05 -0.20 -0.04 1.21 1.13 1xpwA12 ILE 51 HG23 -0.16 0.02 -0.16 -0.04 0.93 0.59 1xpwA12 ILE 51 HD13 0.11 0.00 -0.06 -0.04 0.88 0.89 1xpwA12 CYS 52 H -0.08 0.67 0.33 -0.55 8.50 8.87 1xpwA12 CYS 52 HA -0.30 0.27 1.20 -0.75 4.58 5.00 1xpwA12 CYS 52 HB2 -0.43 -0.04 0.11 -0.04 2.97 2.57 1xpwA12 CYS 52 HB3 -0.24 -0.06 0.03 -0.04 2.97 2.66 1xpwA12 PHE 53 H -0.07 0.54 0.30 -0.55 8.34 8.56 1xpwA12 PHE 53 HA 0.01 0.16 0.41 -0.75 4.62 4.45 1xpwA12 PHE 53 HB2 -0.04 0.10 0.19 -0.04 3.15 3.36 1xpwA12 PHE 53 HB3 0.01 -0.00 0.08 -0.04 3.06 3.11 1xpwA12 PHE 53 HD2 -0.01 0.15 -0.11 -0.04 7.28 7.26 1xpwA12 PHE 53 HE2 0.05 -0.13 -0.28 -0.04 7.38 6.98 1xpwA12 PHE 53 HZ 0.13 -0.06 -0.18 -0.04 7.32 7.17 1xpwA12 HIS 54 H 0.01 0.05 -0.30 -0.55 8.41 7.62 1xpwA12 HIS 54 HA -0.04 -0.03 0.26 -0.75 4.63 4.07 1xpwA12 HIS 54 HB2 -0.02 -0.09 -0.19 -0.04 3.26 2.93 1xpwA12 HIS 54 HB3 0.02 0.21 -0.04 -0.04 3.20 3.34 1xpwA12 HIS 54 HD2 -0.00 -0.08 0.06 -0.04 6.97 6.91 1xpwA12 HIS 54 HE1 0.00 -0.04 0.08 -0.04 7.75 7.74 1xpwA12 LYS 55 H 0.10 0.08 -0.49 -0.55 8.42 7.56 1xpwA12 LYS 55 HA -0.02 0.06 0.44 -0.75 4.32 4.05 1xpwA12 LYS 55 HB2 -0.00 0.26 0.27 -0.04 1.87 2.36 1xpwA12 LYS 55 HB3 -0.01 0.08 -0.05 -0.04 1.79 1.76 1xpwA12 LYS 55 HG2 0.12 0.38 -0.27 -0.04 1.46 1.65 1xpwA12 LYS 55 HG3 0.07 -0.08 -0.31 -0.04 1.46 1.09 1xpwA12 LYS 55 HD2 0.03 -0.13 -0.01 -0.04 1.69 1.54 1xpwA12 LYS 55 HD3 0.07 -0.04 0.02 -0.04 1.68 1.68 1xpwA12 LYS 55 HE2 0.11 0.23 -0.00 -0.04 2.99 3.29 1xpwA12 LYS 55 HE3 0.08 -0.11 -0.06 -0.04 2.99 2.86 1xpwA12 HIS 56 H 0.05 0.59 0.26 -0.55 8.41 8.76 1xpwA12 HIS 56 HA -0.07 0.15 0.82 -0.75 4.63 4.77 1xpwA12 HIS 56 HB2 -0.04 -0.06 0.27 -0.04 3.26 3.39 1xpwA12 HIS 56 HB3 -0.06 0.00 0.04 -0.04 3.20 3.14 1xpwA12 HIS 56 HD2 -0.05 -0.03 -0.33 -0.04 6.97 6.53 1xpwA12 HIS 56 HE1 -0.03 -0.00 -0.03 -0.04 7.75 7.64 1xpwA12 VAL 57 H -0.13 0.30 0.29 -0.55 8.24 8.16 1xpwA12 VAL 57 HA -0.07 0.04 1.14 -0.75 4.13 4.48 1xpwA12 VAL 57 HB -0.22 0.07 0.12 -0.04 2.12 2.05 1xpwA12 VAL 57 HG13 -0.05 0.01 -0.27 -0.04 0.97 0.62 1xpwA12 VAL 57 HG23 -0.90 0.00 -0.08 -0.04 0.95 -0.06 1xpwA12 ARG 58 H -0.10 0.75 0.37 -0.55 8.46 8.93 1xpwA12 ARG 58 HA -0.12 0.18 1.04 -0.75 4.34 4.69 1xpwA12 ARG 58 HB2 -0.03 -0.17 0.17 -0.04 1.90 1.82 1xpwA12 ARG 58 HB3 -0.03 0.10 0.03 -0.04 1.80 1.86 1xpwA12 ARG 58 HG2 -0.05 0.07 -0.08 -0.04 1.67 1.57 1xpwA12 ARG 58 HG3 -0.04 -0.07 -0.27 -0.04 1.67 1.24 1xpwA12 ARG 58 HD2 -0.01 -0.04 -0.08 -0.04 3.22 3.05 1xpwA12 ARG 58 HD3 -0.01 0.03 -0.06 -0.04 3.22 3.15 1xpwA12 ILE 59 H -0.08 0.62 0.34 -0.55 8.25 8.58 1xpwA12 ILE 59 HA -0.00 0.06 0.72 -0.75 4.18 4.21 1xpwA12 ILE 59 HB 0.20 -0.00 -0.05 -0.04 1.89 2.00 1xpwA12 ILE 59 HG12 -0.13 0.00 -0.20 -0.04 1.49 1.13 1xpwA12 ILE 59 HG13 -0.26 -0.06 -0.19 -0.04 1.21 0.67 1xpwA12 ILE 59 HG23 0.32 0.03 -0.22 -0.04 0.93 1.02 1xpwA12 ILE 59 HD13 0.16 0.00 -0.22 -0.04 0.88 0.78 1xpwA12 GLU 60 H 0.01 0.32 0.32 -0.55 8.60 8.71 1xpwA12 GLU 60 HA -0.18 0.16 0.99 -0.75 4.29 4.50 1xpwA12 GLU 60 HB2 -0.03 -0.06 -0.02 -0.04 2.09 1.94 1xpwA12 GLU 60 HB3 -0.05 0.09 0.15 -0.04 1.99 2.14 1xpwA12 GLU 60 HG2 -0.18 -0.02 -0.09 -0.04 2.34 2.00 1xpwA12 GLU 60 HG3 -0.45 -0.00 0.05 -0.04 2.34 1.89 1xpwA12 ARG 61 H 0.00 0.31 0.38 -0.55 8.46 8.60 1xpwA12 ARG 61 HA -0.05 0.25 0.84 -0.75 4.34 4.63 1xpwA12 ARG 61 HB2 -0.00 -0.07 0.01 -0.04 1.90 1.80 1xpwA12 ARG 61 HB3 -0.01 -0.02 -0.16 -0.04 1.80 1.57 1xpwA12 ARG 61 HG2 -0.05 0.00 -0.09 -0.04 1.67 1.49 1xpwA12 ARG 61 HG3 -0.09 -0.01 -0.71 -0.04 1.67 0.81 1xpwA12 ARG 61 HD2 -0.02 0.01 -0.11 -0.04 3.22 3.06 1xpwA12 ARG 61 HD3 -0.01 -0.04 -0.10 -0.04 3.22 3.03 1xpwA12 LEU 62 H -0.01 0.73 0.27 -0.55 8.37 8.81 1xpwA12 LEU 62 HA 0.10 0.28 1.16 -0.75 4.35 5.14 1xpwA12 LEU 62 HB2 0.02 -0.02 0.19 -0.04 1.64 1.79 1xpwA12 LEU 62 HB3 0.13 0.02 -0.05 -0.04 1.64 1.70 1xpwA12 LEU 62 HG 0.18 -0.00 -0.12 -0.04 1.64 1.66 1xpwA12 LEU 62 HD13 -0.09 -0.02 -0.16 -0.04 0.93 0.62 1xpwA12 LEU 62 HD23 0.22 -0.00 -0.13 -0.04 0.89 0.94 1xpwA12 VAL 63 H 0.07 0.50 0.14 -0.55 8.24 8.41 1xpwA12 VAL 63 HA 0.03 0.21 0.81 -0.75 4.13 4.43 1xpwA12 VAL 63 HB 0.05 -0.12 0.15 -0.04 2.12 2.16 1xpwA12 VAL 63 HG13 0.04 0.01 -0.19 -0.04 0.97 0.79 1xpwA12 VAL 63 HG23 0.04 0.01 -0.13 -0.04 0.95 0.82 1xpwA12 ILE 64 H 0.03 0.66 0.20 -0.55 8.25 8.59 1xpwA12 ILE 64 HA 0.04 0.29 1.17 -0.75 4.18 4.92 1xpwA12 ILE 64 HB 0.05 0.03 0.14 -0.04 1.89 2.07 1xpwA12 ILE 64 HG12 0.05 -0.01 -0.21 -0.04 1.49 1.28 1xpwA12 ILE 64 HG13 0.08 0.00 -0.39 -0.04 1.21 0.86 1xpwA12 ILE 64 HG23 0.03 -0.02 -0.22 -0.04 0.93 0.68 1xpwA12 ILE 64 HD13 0.20 -0.00 -0.11 -0.04 0.88 0.92 1xpwA12 GLN 65 H 0.05 0.84 0.33 -0.55 8.47 9.15 1xpwA12 GLN 65 HA 0.02 0.23 1.01 -0.75 4.36 4.86 1xpwA12 GLN 65 HB2 0.06 0.01 0.11 -0.04 2.15 2.29 1xpwA12 GLN 65 HB3 0.11 -0.21 0.33 -0.04 2.02 2.21 1xpwA12 GLN 65 HG2 0.12 0.01 -0.22 -0.04 2.40 2.27 1xpwA12 GLN 65 HG3 0.05 0.02 -0.09 -0.04 2.39 2.33 1xpwA12 GLN 65 HE21 0.15 -0.00 -0.10 -0.04 6.97 6.98 1xpwA12 GLN 65 HE22 0.00 0.05 -0.04 -0.04 7.69 7.67 1xpwA12 SER 66 H -0.02 0.43 0.20 -0.55 8.46 8.52 1xpwA12 SER 66 HA 0.11 0.19 1.01 -0.75 4.49 5.04 1xpwA12 SER 66 HB2 0.09 -0.05 -0.02 -0.04 3.95 3.93 1xpwA12 SER 66 HB3 0.08 -0.00 -0.16 -0.04 3.93 3.80 1xpwA12 TYR 67 H 0.16 0.35 0.27 -0.55 8.29 8.53 1xpwA12 TYR 67 HA -0.20 0.16 0.92 -0.75 4.56 4.68 1xpwA12 TYR 67 HB2 -0.14 0.15 0.07 -0.04 3.06 3.09 1xpwA12 TYR 67 HB3 -0.86 -0.04 0.02 -0.04 2.98 2.07 1xpwA12 TYR 67 HD2 -0.55 -0.03 -0.09 -0.04 7.15 6.44 1xpwA12 TYR 67 HE2 -0.13 -0.01 -0.03 -0.04 6.85 6.64 1xpwA12 PHE 68 H -0.16 0.24 0.15 -0.55 8.34 8.03 1xpwA12 PHE 68 HA 0.07 0.04 0.35 -0.75 4.62 4.33 1xpwA12 PHE 68 HB2 0.15 0.14 0.17 -0.04 3.15 3.58 1xpwA12 PHE 68 HB3 0.08 -0.08 0.18 -0.04 3.06 3.20 1xpwA12 PHE 68 HD2 0.10 -0.09 -0.02 -0.04 7.28 7.23 1xpwA12 PHE 68 HE2 0.05 0.02 -0.05 -0.04 7.38 7.35 1xpwA12 PHE 68 HZ -0.02 0.03 -0.04 -0.04 7.32 7.24 1xpwA12 VAL 69 H 0.17 0.01 -1.02 -0.55 8.24 6.85 1xpwA12 VAL 69 HA 0.14 0.03 0.33 -0.75 4.13 3.88 1xpwA12 VAL 69 HB 0.12 0.00 -0.15 -0.04 2.12 2.06 1xpwA12 VAL 69 HG13 0.13 0.01 -0.25 -0.04 0.97 0.81 1xpwA12 VAL 69 HG23 0.20 0.02 -0.10 -0.04 0.95 1.02 1xpwA12 GLN 70 H -0.06 0.33 0.33 -0.55 8.47 8.53 1xpwA12 GLN 70 HA -0.10 0.34 0.93 -0.75 4.36 4.78 1xpwA12 GLN 70 HB2 -1.23 -0.05 -0.19 -0.04 2.15 0.63 1xpwA12 GLN 70 HB3 -0.38 0.05 -0.24 -0.04 2.02 1.40 1xpwA12 GLN 70 HG2 -0.23 -0.02 -0.28 -0.04 2.40 1.82 1xpwA12 GLN 70 HG3 -0.77 0.04 -0.03 -0.04 2.39 1.60 1xpwA12 GLN 70 HE21 -0.15 -0.03 -0.12 -0.04 6.97 6.62 1xpwA12 GLN 70 HE22 -0.15 0.03 -0.09 -0.04 7.69 7.43 1xpwA12 THR 71 H -0.08 0.51 0.25 -0.55 8.28 8.42 1xpwA12 THR 71 HA 0.01 0.30 0.99 -0.75 4.39 4.93 1xpwA12 THR 71 HB -0.02 -0.15 0.23 -0.04 4.32 4.34 1xpwA12 THR 71 HG23 0.00 0.01 -0.13 -0.04 1.22 1.06 1xpwA12 LEU 72 H 0.05 0.84 0.21 -0.55 8.37 8.93 1xpwA12 LEU 72 HA 0.12 0.17 1.00 -0.75 4.35 4.89 1xpwA12 LEU 72 HB2 0.15 -0.05 -0.09 -0.04 1.64 1.61 1xpwA12 LEU 72 HB3 0.12 0.07 0.15 -0.04 1.64 1.95 1xpwA12 LEU 72 HG 0.29 -0.01 -0.29 -0.04 1.64 1.59 1xpwA12 LEU 72 HD13 0.32 0.02 -0.26 -0.04 0.93 0.96 1xpwA12 LEU 72 HD23 0.23 -0.00 -0.12 -0.04 0.89 0.95 1xpwA12 LYS 73 H 0.06 0.78 0.33 -0.55 8.42 9.03 1xpwA12 LYS 73 HA 0.01 0.01 0.71 -0.75 4.32 4.29 1xpwA12 LYS 73 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 1xpwA12 LYS 73 HB3 -0.00 0.02 0.22 -0.04 1.79 1.98 1xpwA12 LYS 73 HG2 -0.01 0.01 -0.35 -0.04 1.46 1.08 1xpwA12 LYS 73 HG3 0.01 -0.02 -0.07 -0.04 1.46 1.33 1xpwA12 LYS 73 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.62 1xpwA12 LYS 73 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.53 1xpwA12 LYS 73 HE2 0.02 -0.03 -0.15 -0.04 2.99 2.79 1xpwA12 LYS 73 HE3 0.02 0.01 -0.07 -0.04 2.99 2.90 1xpwA12 ILE 74 H -0.04 0.37 0.21 -0.55 8.25 8.24 1xpwA12 ILE 74 HA -0.33 0.19 0.87 -0.75 4.18 4.15 1xpwA12 ILE 74 HB -0.10 -0.03 0.27 -0.04 1.89 1.99 1xpwA12 ILE 74 HG12 -0.38 -0.05 -0.13 -0.04 1.49 0.89 1xpwA12 ILE 74 HG13 -0.05 0.06 0.01 -0.04 1.21 1.19 1xpwA12 ILE 74 HG23 -0.27 -0.01 -0.18 -0.04 0.93 0.42 1xpwA12 ILE 74 HD13 -0.05 -0.00 -0.03 -0.04 0.88 0.75 1xpwA12 GLU 75 H -0.11 0.69 0.25 -0.55 8.60 8.89 1xpwA12 GLU 75 HA 0.12 0.22 0.92 -0.75 4.29 4.79 1xpwA12 GLU 75 HB2 -0.06 0.11 0.12 -0.04 2.09 2.22 1xpwA12 GLU 75 HB3 0.33 -0.04 -0.14 -0.04 1.99 2.10 1xpwA12 GLU 75 HG2 0.12 0.06 -0.39 -0.04 2.34 2.09 1xpwA12 GLU 75 HG3 0.02 -0.06 -0.25 -0.04 2.34 2.01 1xpwA12 LYS 76 H 0.15 0.66 0.32 -0.55 8.42 9.00 1xpwA12 LYS 76 HA 0.08 0.19 0.92 -0.75 4.32 4.75 1xpwA12 LYS 76 HB2 0.02 -0.02 -0.01 -0.04 1.87 1.82 1xpwA12 LYS 76 HB3 -0.09 -0.02 0.17 -0.04 1.79 1.81 1xpwA12 LYS 76 HG2 -0.17 -0.00 -0.12 -0.04 1.46 1.13 1xpwA12 LYS 76 HG3 -0.43 -0.02 -0.08 -0.04 1.46 0.88 1xpwA12 LYS 76 HD2 -0.28 -0.07 -0.04 -0.04 1.69 1.25 1xpwA12 LYS 76 HD3 -0.44 0.31 0.07 -0.04 1.68 1.58 1xpwA12 LYS 76 HE2 -1.68 -0.03 -0.05 -0.04 2.99 1.18 1xpwA12 LYS 76 HE3 -0.75 -0.03 -0.02 -0.04 2.99 2.14 1xpwA12 SER 77 H 0.02 0.68 0.42 -0.55 8.46 9.04 1xpwA12 SER 77 HA -0.19 0.25 0.93 -0.75 4.49 4.73 1xpwA12 SER 77 HB2 -0.18 -0.06 0.14 -0.04 3.95 3.81 1xpwA12 SER 77 HB3 -0.33 0.02 0.18 -0.04 3.93 3.75 1xpwA12 THR 78 H -0.12 0.28 0.19 -0.55 8.28 8.09 1xpwA12 THR 78 HA -0.04 -0.05 1.02 -0.75 4.39 4.57 1xpwA12 THR 78 HB -0.12 0.03 0.13 -0.04 4.32 4.32 1xpwA12 THR 78 HG23 -0.16 -0.02 -0.01 -0.04 1.22 0.99 1xpwA12 SER 79 H -0.04 0.07 -0.10 -0.55 8.46 7.85 1xpwA12 SER 79 HA -0.04 0.18 0.69 -0.75 4.49 4.57 1xpwA12 SER 79 HB2 -0.11 0.04 0.14 -0.04 3.95 3.97 1xpwA12 SER 79 HB3 -0.15 0.28 0.19 -0.04 3.93 4.22 1xpwA12 LYS 80 H -0.01 0.11 0.16 -0.55 8.42 8.13 1xpwA12 LYS 80 HA 0.13 0.16 0.54 -0.75 4.32 4.39 1xpwA12 LYS 80 HB2 0.04 0.04 0.06 -0.04 1.87 1.97 1xpwA12 LYS 80 HB3 0.03 0.01 0.09 -0.04 1.79 1.88 1xpwA12 LYS 80 HG2 -0.02 -0.10 0.10 -0.04 1.46 1.40 1xpwA12 LYS 80 HG3 -0.01 0.04 -0.20 -0.04 1.46 1.24 1xpwA12 LYS 80 HD2 0.01 0.03 -0.02 -0.04 1.69 1.66 1xpwA12 LYS 80 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1xpwA12 LYS 80 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1xpwA12 LYS 80 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1xpwA12 GLU 81 H -0.09 -0.02 -0.09 -0.55 8.60 7.85 1xpwA12 GLU 81 HA -0.23 0.28 0.79 -0.75 4.29 4.38 1xpwA12 GLU 81 HB2 -0.13 -0.08 -0.08 -0.04 2.09 1.76 1xpwA12 GLU 81 HB3 -0.13 0.08 -0.05 -0.04 1.99 1.84 1xpwA12 GLU 81 HG2 -0.04 0.08 -0.11 -0.04 2.34 2.23 1xpwA12 GLU 81 HG3 -0.04 -0.13 -0.37 -0.04 2.34 1.76 1xpwA12 PRO 82 HA -0.66 0.10 0.46 -0.51 4.44 3.83 1xpwA12 PRO 82 HB2 0.10 0.01 0.10 -0.04 2.28 2.45 1xpwA12 PRO 82 HB3 -0.26 0.02 -0.00 -0.04 2.02 1.73 1xpwA12 PRO 82 HG2 -0.08 0.03 0.03 -0.04 2.03 1.97 1xpwA12 PRO 82 HG3 -0.11 0.04 0.01 -0.04 2.03 1.93 1xpwA12 PRO 82 HD2 -0.21 0.09 0.10 -0.04 3.68 3.61 1xpwA12 PRO 82 HD3 -0.52 0.19 0.06 -0.04 3.65 3.34 1xpwA12 VAL 83 H -0.44 0.64 -0.02 -0.55 8.24 7.87 1xpwA12 VAL 83 HA -0.10 0.14 0.59 -0.75 4.13 4.00 1xpwA12 VAL 83 HB -0.08 -0.04 0.01 -0.04 2.12 1.98 1xpwA12 VAL 83 HG13 -0.05 0.00 -0.28 -0.04 0.97 0.59 1xpwA12 VAL 83 HG23 -0.14 0.00 -0.16 -0.04 0.95 0.60 1xpwA12 ASP 84 H -0.06 0.12 0.05 -0.55 8.40 7.96 1xpwA12 ASP 84 HA -0.03 0.00 0.36 -0.75 4.63 4.21 1xpwA12 ASP 84 HB2 -0.09 -0.03 -0.05 -0.04 2.71 2.50 1xpwA12 ASP 84 HB3 -0.17 0.15 0.23 -0.04 2.70 2.88 1xpwA12 PHE 85 H 0.19 0.10 0.01 -0.55 8.34 8.09 1xpwA12 PHE 85 HA -0.02 0.44 0.77 -0.75 4.62 5.05 1xpwA12 PHE 85 HB2 -0.01 -0.03 0.05 -0.04 3.15 3.12 1xpwA12 PHE 85 HB3 -0.01 -0.03 -0.16 -0.04 3.06 2.82 1xpwA12 PHE 85 HD2 -0.02 -0.04 -0.29 -0.04 7.28 6.89 1xpwA12 PHE 85 HE2 -0.03 0.04 -0.26 -0.04 7.38 7.09 1xpwA12 PHE 85 HZ -0.07 0.06 -0.25 -0.04 7.32 7.01 1xpwA12 GLU 86 H 0.03 0.60 0.27 -0.55 8.60 8.95 1xpwA12 GLU 86 HA 0.06 0.12 0.80 -0.75 4.29 4.51 1xpwA12 GLU 86 HB2 0.04 0.05 0.02 -0.04 2.09 2.16 1xpwA12 GLU 86 HB3 -0.00 0.01 0.07 -0.04 1.99 2.03 1xpwA12 GLU 86 HG2 -0.05 0.12 0.15 -0.04 2.34 2.52 1xpwA12 GLU 86 HG3 0.05 -0.12 -0.15 -0.04 2.34 2.09 1xpwA12 GLN 87 H 0.07 0.17 0.11 -0.55 8.47 8.27 1xpwA12 GLN 87 HA 0.10 0.08 0.65 -0.75 4.36 4.44 1xpwA12 GLN 87 HB2 0.06 -0.00 -0.03 -0.04 2.15 2.13 1xpwA12 GLN 87 HB3 0.05 0.01 0.05 -0.04 2.02 2.09 1xpwA12 GLN 87 HG2 0.06 -0.04 0.16 -0.04 2.40 2.53 1xpwA12 GLN 87 HG3 0.07 0.05 0.16 -0.04 2.39 2.62 1xpwA12 GLN 87 HE21 0.04 0.02 -0.00 -0.04 6.97 6.99 1xpwA12 GLN 87 HE22 0.03 0.00 0.00 -0.04 7.69 7.68 1xpwA12 TRP 88 H 0.25 0.41 0.30 -0.55 7.97 8.38 1xpwA12 TRP 88 HA 0.00 0.09 0.48 -0.75 4.62 4.44 1xpwA12 TRP 88 HB2 -0.00 -0.03 0.06 -0.04 3.23 3.21 1xpwA12 TRP 88 HB3 -0.02 0.01 0.14 -0.04 3.23 3.31 1xpwA12 TRP 88 HD1 0.01 0.02 0.01 -0.04 7.22 7.22 1xpwA12 TRP 88 HE1 0.03 0.07 -0.13 -0.04 10.20 10.12 1xpwA12 TRP 88 HE3 -0.02 -0.00 -0.17 -0.04 7.59 7.35 1xpwA12 TRP 88 HZ2 0.02 0.00 -0.81 -0.04 7.44 6.62 1xpwA12 TRP 88 HZ3 0.04 -0.02 -0.20 -0.04 7.13 6.90 1xpwA12 TRP 88 HH2 0.01 0.04 -0.30 -0.04 7.19 6.90 1xpwA12 ILE 89 H 0.05 0.30 0.10 -0.55 8.25 8.15 1xpwA12 ILE 89 HA -0.10 0.16 0.72 -0.75 4.18 4.21 1xpwA12 ILE 89 HB -0.26 0.02 -0.12 -0.04 1.89 1.49 1xpwA12 ILE 89 HG12 -1.13 -0.07 -0.13 -0.04 1.49 0.12 1xpwA12 ILE 89 HG13 -0.39 -0.04 0.09 -0.04 1.21 0.83 1xpwA12 ILE 89 HG23 -0.45 0.03 -0.16 -0.04 0.93 0.30 1xpwA12 ILE 89 HD13 -0.83 0.01 -0.14 -0.04 0.88 -0.13 1xpwA12 GLU 90 H -0.03 0.23 0.04 -0.55 8.60 8.29 1xpwA12 GLU 90 HA -0.01 0.11 1.08 -0.75 4.29 4.71 1xpwA12 GLU 90 HB2 0.01 0.02 -0.11 -0.04 2.09 1.96 1xpwA12 GLU 90 HB3 0.01 -0.03 0.01 -0.04 1.99 1.93 1xpwA12 GLU 90 HG2 -0.00 0.01 0.08 -0.04 2.34 2.38 1xpwA12 GLU 90 HG3 0.01 0.02 -0.03 -0.04 2.34 2.29 1xpwA12 LYS 91 H 0.02 0.77 0.26 -0.55 8.42 8.92 1xpwA12 LYS 91 HA -0.01 0.13 0.73 -0.75 4.32 4.43 1xpwA12 LYS 91 HB2 0.04 0.06 0.10 -0.04 1.87 2.03 1xpwA12 LYS 91 HB3 0.04 -0.02 -0.09 -0.04 1.79 1.68 1xpwA12 LYS 91 HG2 -0.05 -0.01 -0.17 -0.04 1.46 1.20 1xpwA12 LYS 91 HG3 0.00 -0.02 -0.08 -0.04 1.46 1.33 1xpwA12 LYS 91 HD2 0.01 0.03 -0.10 -0.04 1.69 1.59 1xpwA12 LYS 91 HD3 -0.00 -0.04 0.07 -0.04 1.68 1.67 1xpwA12 LYS 91 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.86 1xpwA12 LYS 91 HE3 -0.02 -0.04 -0.07 -0.04 2.99 2.82 1xpwA12 ASP 92 H 0.02 0.20 0.17 -0.55 8.40 8.24 1xpwA12 ASP 92 HA 0.04 0.31 1.00 -0.75 4.63 5.23 1xpwA12 ASP 92 HB2 0.05 0.05 -0.00 -0.04 2.71 2.77 1xpwA12 ASP 92 HB3 0.02 -0.02 0.03 -0.04 2.70 2.69 1xpwA12 LEU 93 H 0.08 0.76 0.25 -0.55 8.37 8.92 1xpwA12 LEU 93 HA 0.07 0.11 0.87 -0.75 4.35 4.64 1xpwA12 LEU 93 HB2 0.08 -0.07 -0.18 -0.04 1.64 1.43 1xpwA12 LEU 93 HB3 0.14 0.19 -0.20 -0.04 1.64 1.73 1xpwA12 LEU 93 HG 0.09 0.17 -0.11 -0.04 1.64 1.75 1xpwA12 LEU 93 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 1xpwA12 LEU 93 HD23 0.04 0.01 -0.15 -0.04 0.89 0.76 1xpwA12 VAL 94 H 0.06 0.13 0.14 -0.55 8.24 8.03 1xpwA12 VAL 94 HA 0.12 0.18 0.91 -0.75 4.13 4.58 1xpwA12 VAL 94 HB -0.01 -0.02 0.02 -0.04 2.12 2.08 1xpwA12 VAL 94 HG13 -0.07 0.03 -0.07 -0.04 0.97 0.81 1xpwA12 VAL 94 HG23 0.04 0.02 -0.09 -0.04 0.95 0.87 1xpwA12 HIS 95 H -0.49 0.15 0.10 -0.55 8.41 7.63 1xpwA12 HIS 95 HA -0.16 0.02 0.44 -0.75 4.63 4.17 1xpwA12 HIS 95 HB2 -1.17 0.03 0.11 -0.04 3.26 2.18 1xpwA12 HIS 95 HB3 -0.48 0.00 0.19 -0.04 3.20 2.87 1xpwA12 HIS 95 HD2 -0.03 0.06 -0.12 -0.04 6.97 6.83 1xpwA12 HIS 95 HE1 0.05 0.01 -0.04 -0.04 7.75 7.74 1xpwA12 THR 96 H 0.02 0.19 0.32 -0.55 8.28 8.26 1xpwA12 THR 96 HA -0.12 0.12 0.87 -0.75 4.39 4.51 1xpwA12 THR 96 HB -0.09 -0.02 0.07 -0.04 4.32 4.23 1xpwA12 THR 96 HG23 -0.07 0.04 -0.06 -0.04 1.22 1.09 1xpwA12 GLU 97 H -0.14 0.23 0.17 -0.55 8.60 8.32 1xpwA12 GLU 97 HA -0.01 0.18 1.00 -0.75 4.29 4.70 1xpwA12 GLU 97 HB2 -0.05 0.03 0.02 -0.04 2.09 2.04 1xpwA12 GLU 97 HB3 -0.15 0.03 0.02 -0.04 1.99 1.84 1xpwA12 GLU 97 HG2 -0.16 0.03 0.03 -0.04 2.34 2.20 1xpwA12 GLU 97 HG3 -0.20 0.01 0.13 -0.04 2.34 2.24 1xpwA12 GLY 98 H 0.04 0.21 0.05 -0.55 8.43 8.19 1xpwA12 GLY 98 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 1xpwA12 GLY 98 HA3 -0.00 0.14 0.48 -0.51 4.01 4.11 1xpwA12 GLN 99 H -0.03 0.10 -1.29 -0.55 8.47 6.70 1xpwA12 GLN 99 HA -0.03 0.15 0.75 -0.75 4.36 4.48 1xpwA12 GLN 99 HB2 -0.04 0.05 -0.03 -0.04 2.15 2.09 1xpwA12 GLN 99 HB3 -0.06 -0.09 0.00 -0.04 2.02 1.83 1xpwA12 GLN 99 HG2 -0.07 -0.04 -0.43 -0.04 2.40 1.82 1xpwA12 GLN 99 HG3 -0.04 0.04 -0.11 -0.04 2.39 2.25 1xpwA12 GLN 99 HE21 -0.03 0.03 -0.06 -0.04 6.97 6.86 1xpwA12 GLN 99 HE22 -0.03 -0.00 -0.04 -0.04 7.69 7.58 1xpwA12 LEU 100 H -0.02 0.23 0.05 -0.55 8.37 8.09 1xpwA12 LEU 100 HA -0.24 0.11 0.70 -0.75 4.35 4.18 1xpwA12 LEU 100 HB2 0.05 0.03 0.06 -0.04 1.64 1.74 1xpwA12 LEU 100 HB3 -0.00 -0.02 0.13 -0.04 1.64 1.71 1xpwA12 LEU 100 HG 0.31 0.01 -0.04 -0.04 1.64 1.89 1xpwA12 LEU 100 HD13 0.09 0.00 -0.04 -0.04 0.93 0.94 1xpwA12 LEU 100 HD23 -0.01 -0.00 -0.24 -0.04 0.89 0.59 1xpwA12 GLN 101 H -0.28 0.25 0.16 -0.55 8.47 8.05 1xpwA12 GLN 101 HA -0.07 0.10 0.48 -0.75 4.36 4.12 1xpwA12 GLN 101 HB2 -0.10 0.03 0.07 -0.04 2.15 2.11 1xpwA12 GLN 101 HB3 -0.13 0.03 0.28 -0.04 2.02 2.15 1xpwA12 GLN 101 HG2 -0.04 -0.01 0.03 -0.04 2.40 2.34 1xpwA12 GLN 101 HG3 -0.04 -0.04 -0.13 -0.04 2.39 2.14 1xpwA12 GLN 101 HE21 -0.02 -0.07 -0.17 -0.04 6.97 6.68 1xpwA12 GLN 101 HE22 -0.02 0.02 -0.08 -0.04 7.69 7.57 1xpwA12 ASN 102 H -0.03 0.35 0.18 -0.55 8.53 8.48 1xpwA12 ASN 102 HA -0.00 0.19 0.87 -0.75 4.76 5.06 1xpwA12 ASN 102 HB2 -0.00 0.03 0.18 -0.04 2.88 3.04 1xpwA12 ASN 102 HB3 0.01 -0.03 -0.03 -0.04 2.79 2.70 1xpwA12 ASN 102 HD21 0.02 -0.02 -0.06 -0.04 7.03 6.94 1xpwA12 ASN 102 HD22 0.03 0.00 -0.04 -0.04 7.74 7.69 1xpwA12 GLU 103 H 0.00 0.67 0.16 -0.55 8.60 8.89 1xpwA12 GLU 103 HA -0.00 0.09 0.57 -0.75 4.29 4.19 1xpwA12 GLU 103 HB2 -0.00 0.01 -0.00 -0.04 2.09 2.05 1xpwA12 GLU 103 HB3 0.01 0.01 0.18 -0.04 1.99 2.14 1xpwA12 GLU 103 HG2 -0.00 -0.02 -0.36 -0.04 2.34 1.92 1xpwA12 GLU 103 HG3 -0.00 0.01 -0.05 -0.04 2.34 2.25 1xpwA12 GLU 104 H 0.00 0.22 0.19 -0.55 8.60 8.47 1xpwA12 GLU 104 HA 0.01 0.10 0.69 -0.75 4.29 4.33 1xpwA12 GLU 104 HB2 0.00 0.00 0.22 -0.04 2.09 2.27 1xpwA12 GLU 104 HB3 0.00 -0.01 -0.00 -0.04 1.99 1.94 1xpwA12 GLU 104 HG2 0.01 0.09 0.04 -0.04 2.34 2.44 1xpwA12 GLU 104 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 1xpwA12 ILE 105 H 0.00 0.82 0.26 -0.55 8.25 8.78 1xpwA12 ILE 105 HA -0.03 0.12 0.60 -0.75 4.18 4.11 1xpwA12 ILE 105 HB -0.03 -0.07 0.29 -0.04 1.89 2.03 1xpwA12 ILE 105 HG12 -0.02 -0.01 -0.11 -0.04 1.49 1.31 1xpwA12 ILE 105 HG13 0.00 0.19 -0.05 -0.04 1.21 1.31 1xpwA12 ILE 105 HG23 -0.14 0.00 -0.19 -0.04 0.93 0.56 1xpwA12 ILE 105 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 1xpwA12 VAL 106 H -0.03 0.27 0.16 -0.55 8.24 8.10 1xpwA12 VAL 106 HA -0.07 0.10 0.66 -0.75 4.13 4.07 1xpwA12 VAL 106 HB 0.02 -0.02 0.23 -0.04 2.12 2.31 1xpwA12 VAL 106 HG13 0.06 0.00 -0.05 -0.04 0.97 0.94 1xpwA12 VAL 106 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 1xpwA12 ALA 107 H -0.11 0.43 0.20 -0.55 8.40 8.37 1xpwA12 ALA 107 HA 0.03 0.11 0.83 -0.75 4.34 4.54 1xpwA12 ALA 107 HB3 -0.46 -0.02 -0.22 -0.04 1.41 0.67 1xpwA12 HIS 108 H 0.37 0.15 0.08 -0.55 8.41 8.47 1xpwA12 HIS 108 HA 0.18 0.32 0.91 -0.75 4.63 5.29 1xpwA12 HIS 108 HB2 0.11 -0.03 0.20 -0.04 3.26 3.50 1xpwA12 HIS 108 HB3 0.08 0.01 0.07 -0.04 3.20 3.31 1xpwA12 HIS 108 HD2 0.06 0.01 -0.07 -0.04 6.97 6.93 1xpwA12 HIS 108 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 1xpwA12 GLY 109 H 0.20 0.87 0.41 -0.55 8.43 9.36 1xpwA12 GLY 109 HA2 -0.06 0.08 0.45 -0.51 4.01 3.98 1xpwA12 GLY 109 HA3 -0.34 0.02 0.31 -0.51 4.01 3.48 1xpwA12 SER 110 H -0.37 0.25 0.19 -0.55 8.46 7.99 1xpwA12 SER 110 HA -0.22 0.07 0.92 -0.75 4.49 4.50 1xpwA12 SER 110 HB2 -0.18 -0.03 0.10 -0.04 3.95 3.81 1xpwA12 SER 110 HB3 -0.17 0.12 0.17 -0.04 3.93 4.01 1xpwA12 ALA 111 H -0.26 0.33 0.19 -0.55 8.40 8.12 1xpwA12 ALA 111 HA -0.14 0.08 0.60 -0.75 4.34 4.12 1xpwA12 ALA 111 HB3 -0.06 0.04 -0.15 -0.04 1.41 1.20 1xpwA12 THR 112 H 0.03 0.47 0.51 -0.55 8.28 8.73 1xpwA12 THR 112 HA 0.10 0.20 1.05 -0.75 4.39 4.99 1xpwA12 THR 112 HB -0.21 -0.02 0.01 -0.04 4.32 4.06 1xpwA12 THR 112 HG23 -0.07 0.03 -0.08 -0.04 1.22 1.06 1xpwA12 TYR 113 H 0.18 0.60 0.41 -0.55 8.29 8.93 1xpwA12 TYR 113 HA 0.04 0.22 0.95 -0.75 4.56 5.01 1xpwA12 TYR 113 HB2 -0.05 -0.04 0.08 -0.04 3.06 3.00 1xpwA12 TYR 113 HB3 0.06 -0.01 -0.11 -0.04 2.98 2.88 1xpwA12 TYR 113 HD2 -0.00 -0.03 -0.21 -0.04 7.15 6.87 1xpwA12 TYR 113 HE2 0.01 0.11 -0.25 -0.04 6.85 6.69 1xpwA12 LEU 114 H 0.05 0.63 0.24 -0.55 8.37 8.74 1xpwA12 LEU 114 HA 0.10 0.29 1.08 -0.75 4.35 5.07 1xpwA12 LEU 114 HB2 0.03 0.05 0.16 -0.04 1.64 1.84 1xpwA12 LEU 114 HB3 -0.20 -0.02 -0.05 -0.04 1.64 1.33 1xpwA12 LEU 114 HG 0.36 -0.02 -0.28 -0.04 1.64 1.65 1xpwA12 LEU 114 HD13 0.38 -0.00 -0.15 -0.04 0.93 1.12 1xpwA12 LEU 114 HD23 0.21 0.02 -0.09 -0.04 0.89 0.99 1xpwA12 ARG 115 H 0.05 0.75 0.22 -0.55 8.46 8.93 1xpwA12 ARG 115 HA -0.07 0.19 0.97 -0.75 4.34 4.67 1xpwA12 ARG 115 HB2 0.08 0.01 -0.08 -0.04 1.90 1.87 1xpwA12 ARG 115 HB3 -0.23 -0.06 0.11 -0.04 1.80 1.58 1xpwA12 ARG 115 HG2 -0.15 0.02 -0.20 -0.04 1.67 1.31 1xpwA12 ARG 115 HG3 -0.28 0.01 -0.16 -0.04 1.67 1.20 1xpwA12 ARG 115 HD2 -0.24 0.00 -0.25 -0.04 3.22 2.69 1xpwA12 ARG 115 HD3 -0.26 -0.01 -0.17 -0.04 3.22 2.74 1xpwA12 PHE 116 H -0.25 0.60 0.27 -0.55 8.34 8.41 1xpwA12 PHE 116 HA -0.18 0.20 0.81 -0.75 4.62 4.69 1xpwA12 PHE 116 HB2 -1.61 0.08 0.23 -0.04 3.15 1.80 1xpwA12 PHE 116 HB3 -0.49 -0.04 -0.05 -0.04 3.06 2.44 1xpwA12 PHE 116 HD2 -0.18 0.04 -0.09 -0.04 7.28 7.01 1xpwA12 PHE 116 HE2 0.02 0.02 -0.11 -0.04 7.38 7.26 1xpwA12 PHE 116 HZ 0.07 -0.00 -0.15 -0.04 7.32 7.20 1xpwA12 ILE 117 H -0.03 0.79 0.33 -0.55 8.25 8.80 1xpwA12 ILE 117 HA 0.04 0.29 1.13 -0.75 4.18 4.88 1xpwA12 ILE 117 HB -0.01 -0.07 0.22 -0.04 1.89 1.99 1xpwA12 ILE 117 HG12 -0.09 -0.02 -0.19 -0.04 1.49 1.15 1xpwA12 ILE 117 HG13 -0.12 0.07 -0.25 -0.04 1.21 0.87 1xpwA12 ILE 117 HG23 0.02 0.01 -0.22 -0.04 0.93 0.70 1xpwA12 ILE 117 HD13 -0.12 -0.01 -0.09 -0.04 0.88 0.62 1xpwA12 ILE 118 H 0.18 0.40 0.14 -0.55 8.25 8.43 1xpwA12 ILE 118 HA 0.16 0.16 0.94 -0.75 4.18 4.69 1xpwA12 ILE 118 HB 0.31 -0.04 0.15 -0.04 1.89 2.27 1xpwA12 ILE 118 HG12 0.29 -0.01 -0.12 -0.04 1.49 1.61 1xpwA12 ILE 118 HG13 0.38 0.02 -0.11 -0.04 1.21 1.46 1xpwA12 ILE 118 HG23 0.31 -0.02 -0.19 -0.04 0.93 1.00 1xpwA12 ILE 118 HD13 0.42 -0.00 -0.13 -0.04 0.88 1.13 1xpwA12 VAL 119 H 0.08 0.52 0.38 -0.55 8.24 8.67 1xpwA12 VAL 119 HA 0.08 0.03 0.36 -0.75 4.13 3.85 1xpwA12 VAL 119 HB 0.02 -0.03 0.16 -0.04 2.12 2.22 1xpwA12 VAL 119 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 1xpwA12 VAL 119 HG23 0.03 0.02 0.04 -0.04 0.95 1.00 1xpwA12 SER 120 H 0.03 0.23 0.11 -0.55 8.46 8.28 1xpwA12 SER 120 HA -0.11 0.19 0.56 -0.75 4.49 4.38 1xpwA12 SER 120 HB2 -0.14 -0.10 -0.04 -0.04 3.95 3.63 1xpwA12 SER 120 HB3 -0.19 0.09 0.08 -0.04 3.93 3.87 1xpwA12 ALA 121 H -0.45 0.33 0.16 -0.55 8.40 7.90 1xpwA12 ALA 121 HA -0.25 -0.06 0.87 -0.75 4.34 4.15 1xpwA12 ALA 121 HB3 -0.27 0.09 -0.09 -0.04 1.41 1.11 1xpwA12 PHE 122 H -0.01 0.75 0.21 -0.55 8.34 8.74 1xpwA12 PHE 122 HA -0.09 0.13 0.64 -0.75 4.62 4.54 1xpwA12 PHE 122 HB2 -0.21 -0.00 0.06 -0.04 3.15 2.95 1xpwA12 PHE 122 HB3 -0.19 -0.02 0.10 -0.04 3.06 2.91 1xpwA12 PHE 122 HD2 -0.02 0.05 -0.13 -0.04 7.28 7.15 1xpwA12 PHE 122 HE2 0.02 0.21 -0.00 -0.04 7.38 7.57 1xpwA12 PHE 122 HZ 0.02 0.04 0.08 -0.04 7.32 7.43 1xpwA12 ASP 123 H -0.03 0.10 -0.08 -0.55 8.40 7.85 1xpwA12 ASP 123 HA -0.05 0.24 0.92 -0.75 4.63 4.99 1xpwA12 ASP 123 HB2 0.01 -0.04 -0.00 -0.04 2.71 2.64 1xpwA12 ASP 123 HB3 -0.22 0.29 0.11 -0.04 2.70 2.84 1xpwA12 HIS 124 H 0.15 0.14 0.14 -0.55 8.41 8.30 1xpwA12 HIS 124 HA -0.26 0.19 0.56 -0.75 4.63 4.36 1xpwA12 HIS 124 HB2 -0.39 0.04 0.12 -0.04 3.26 3.00 1xpwA12 HIS 124 HB3 -0.21 0.02 0.08 -0.04 3.20 3.05 1xpwA12 HIS 124 HD2 -0.20 0.02 -0.02 -0.04 6.97 6.73 1xpwA12 HIS 124 HE1 0.07 0.00 -0.02 -0.04 7.75 7.76 1xpwA12 PHE 125 H -0.06 0.05 -0.16 -0.55 8.34 7.62 1xpwA12 PHE 125 HA 0.04 0.16 0.63 -0.75 4.62 4.69 1xpwA12 PHE 125 HB2 -0.39 -0.06 -0.04 -0.04 3.15 2.62 1xpwA12 PHE 125 HB3 -0.23 0.02 -0.00 -0.04 3.06 2.81 1xpwA12 PHE 125 HD2 -0.55 0.01 0.00 -0.04 7.28 6.70 1xpwA12 PHE 125 HE2 -0.26 -0.03 -0.17 -0.04 7.38 6.88 1xpwA12 PHE 125 HZ -0.15 0.00 -0.07 -0.04 7.32 7.06 1xpwA12 ALA 126 H 0.19 0.21 0.14 -0.55 8.40 8.40 1xpwA12 ALA 126 HA 0.49 0.15 0.71 -0.75 4.34 4.93 1xpwA12 ALA 126 HB3 0.37 0.03 -0.12 -0.04 1.41 1.66 1xpwA12 SER 127 H 0.43 0.27 0.18 -0.55 8.46 8.79 1xpwA12 SER 127 HA 0.02 0.21 1.08 -0.75 4.49 5.04 1xpwA12 SER 127 HB2 0.07 -0.04 -0.02 -0.04 3.95 3.93 1xpwA12 SER 127 HB3 0.07 0.15 -0.00 -0.04 3.93 4.11 1xpwA12 VAL 128 H 0.23 0.60 0.33 -0.55 8.24 8.84 1xpwA12 VAL 128 HA 0.19 0.15 0.90 -0.75 4.13 4.62 1xpwA12 VAL 128 HB 0.25 -0.06 -0.16 -0.04 2.12 2.10 1xpwA12 VAL 128 HG13 0.22 0.02 -0.14 -0.04 0.97 1.03 1xpwA12 VAL 128 HG23 0.10 0.01 -0.07 -0.04 0.95 0.95 1xpwA12 HIS 129 H 0.18 0.22 0.15 -0.55 8.41 8.42 1xpwA12 HIS 129 HA 0.12 0.25 1.02 -0.75 4.63 5.27 1xpwA12 HIS 129 HB2 0.09 -0.00 -0.05 -0.04 3.26 3.25 1xpwA12 HIS 129 HB3 0.07 -0.15 0.19 -0.04 3.20 3.26 1xpwA12 HIS 129 HD2 0.16 0.09 0.14 -0.04 6.97 7.32 1xpwA12 HIS 129 HE1 0.04 -0.18 -0.03 -0.04 7.75 7.54 1xpwA12 SER 130 H 0.19 0.12 0.22 -0.55 8.46 8.44 1xpwA12 SER 130 HA 0.02 0.25 0.77 -0.75 4.49 4.78 1xpwA12 SER 130 HB2 0.13 -0.07 0.22 -0.04 3.95 4.19 1xpwA12 SER 130 HB3 0.11 -0.02 0.02 -0.04 3.93 4.00 1xpwA12 VAL 131 H -0.01 0.32 0.02 -0.55 8.24 8.02 1xpwA12 VAL 131 HA 0.02 0.27 0.92 -0.75 4.13 4.58 1xpwA12 VAL 131 HB -0.12 -0.00 -0.03 -0.04 2.12 1.92 1xpwA12 VAL 131 HG13 -0.16 -0.01 -0.17 -0.04 0.97 0.59 1xpwA12 VAL 131 HG23 -0.07 0.02 -0.02 -0.04 0.95 0.84 1xpwA12 SER 132 H 0.06 0.81 0.10 -0.55 8.46 8.89 1xpwA12 SER 132 HA 0.09 0.04 0.68 -0.75 4.49 4.55 1xpwA12 SER 132 HB2 0.07 0.02 0.07 -0.04 3.95 4.07 1xpwA12 SER 132 HB3 0.07 -0.07 -0.03 -0.04 3.93 3.87 1xpwA12 ALA 133 H 0.17 -0.07 0.19 -0.55 8.40 8.14 1xpwA12 ALA 133 HA 0.16 0.32 1.12 -0.75 4.34 5.19 1xpwA12 ALA 133 HB3 0.37 0.01 -0.01 -0.04 1.41 1.75 1xpwA12 GLU 134 H 0.07 0.78 0.28 -0.55 8.60 9.18 1xpwA12 GLU 134 HA 0.05 0.35 0.66 -0.75 4.29 4.60 1xpwA12 GLU 134 HB2 0.03 -0.01 0.14 -0.04 2.09 2.20 1xpwA12 GLU 134 HB3 0.03 -0.03 -0.04 -0.04 1.99 1.90 1xpwA12 GLU 134 HG2 0.04 0.02 -0.39 -0.04 2.34 1.98 1xpwA12 GLU 134 HG3 0.05 -0.07 -0.21 -0.04 2.34 2.06 1xpwA12 GLY 135 H 0.02 0.37 0.23 -0.55 8.43 8.50 1xpwA12 GLY 135 HA2 0.00 0.01 0.48 -0.51 4.01 3.99 1xpwA12 GLY 135 HA3 -0.01 0.50 0.68 -0.51 4.01 4.67 1xpwA12 THR 136 H -0.03 0.42 0.39 -0.55 8.28 8.50 1xpwA12 THR 136 HA -0.00 0.29 0.93 -0.75 4.39 4.85 1xpwA12 THR 136 HB -0.00 0.07 0.14 -0.04 4.32 4.48 1xpwA12 THR 136 HG23 0.01 0.06 -0.05 -0.04 1.22 1.20 1xpwA12 VAL 137 H -0.00 0.26 0.19 -0.55 8.24 8.14 1xpwA12 VAL 137 HA -0.02 0.15 1.16 -0.75 4.13 4.67 1xpwA12 VAL 137 HB 0.00 0.02 -0.14 -0.04 2.12 1.96 1xpwA12 VAL 137 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 1xpwA12 VAL 137 HG23 0.00 0.01 0.05 -0.04 0.95 0.97 1xpwA12 VAL 138 H 0.00 0.43 0.15 -0.55 8.24 8.28 1xpwA12 VAL 138 HA 0.00 0.11 0.64 -0.75 4.13 4.13 1xpwA12 VAL 138 HB 0.09 -0.03 -0.05 -0.04 2.12 2.09 1xpwA12 VAL 138 HG13 0.03 -0.00 -0.06 -0.04 0.97 0.91 1xpwA12 VAL 138 HG23 -0.02 -0.01 -0.22 -0.04 0.95 0.66 1xpwA12 SER 139 H 0.03 0.48 0.14 -0.55 8.46 8.56 1xpwA12 SER 139 HA -0.04 0.10 0.64 -0.75 4.49 4.44 1xpwA12 SER 139 HB2 -0.31 -0.10 0.13 -0.04 3.95 3.62 1xpwA12 SER 139 HB3 -0.19 0.05 0.07 -0.04 3.93 3.82 1xpwA12 ASN 140 H -0.03 0.14 0.06 -0.55 8.53 8.15 1xpwA12 ASN 140 HA -0.01 0.17 0.56 -0.75 4.76 4.72 1xpwA12 ASN 140 HB2 -0.00 0.01 0.03 -0.04 2.88 2.88 1xpwA12 ASN 140 HB3 -0.01 -0.01 -0.04 -0.04 2.79 2.69 1xpwA12 ASN 140 HD21 0.01 -0.03 -0.09 -0.04 7.03 6.87 1xpwA12 ASN 140 HD22 0.02 0.08 -0.05 -0.04 7.74 7.75 1xpwA12 LEU 141 H 0.01 0.23 0.09 -0.55 8.37 8.15 1xpwA12 LEU 141 HA -0.08 0.06 0.66 -0.75 4.35 4.24 1xpwA12 LEU 141 HB2 0.01 0.13 0.20 -0.04 1.64 1.94 1xpwA12 LEU 141 HB3 0.06 -0.01 0.28 -0.04 1.64 1.93 1xpwA12 LEU 141 HG -0.27 0.06 0.13 -0.04 1.64 1.51 1xpwA12 LEU 141 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 1xpwA12 LEU 141 HD23 -0.25 0.06 0.12 -0.04 0.89 0.78 1xpwA12 SER 142 H -0.05 0.56 0.05 -0.55 8.46 8.48 1xpwA12 SER 142 HA -0.01 0.15 0.32 -0.75 4.49 4.20 1xpwA12 SER 142 HB2 -0.02 -0.03 -0.07 -0.04 3.95 3.79 1xpwA12 SER 142 HB3 -0.01 -0.01 0.16 -0.04 3.93 4.03 1xpwA12 SER 143 H -0.06 0.10 0.12 -0.55 8.46 8.08 1xpwA12 SER 143 HA -0.05 0.16 0.36 -0.75 4.49 4.21 1xpwA12 SER 143 HB2 -0.09 0.02 0.11 -0.04 3.95 3.95 1xpwA12 SER 143 HB3 -0.08 0.02 0.08 -0.04 3.93 3.91