============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 20 1.000 -4.688 3.467 -8.187 -99.200 -91.000 TYR 22 0.840 2.079 2.627 -3.516 -99.200 -91.000 HIS 28 0.900 6.220 -1.870 13.222 -99.200 -91.000 TYR 47 0.840 -8.176 2.523 -1.302 -99.200 -91.000 TRP 49 1.040 -11.170 6.593 -1.508 -99.200 -91.000 TRP6 49 1.020 -9.586 6.384 0.285 -99.200 -91.000 TYR 52 0.840 -5.444 15.300 0.361 -99.200 -91.000 HIS 53 0.900 1.651 10.359 -2.645 -99.200 -91.000 TYR 57 0.840 0.769 7.365 8.017 -99.200 -91.000 HIS 81 0.900 0.927 8.703 -17.480 -99.200 -91.000 HIS 89 0.900 6.440 1.342 -14.194 -99.200 -91.000 TYR 91 0.840 4.342 6.702 -12.140 -99.200 -91.000 TYR 93 0.840 8.771 13.022 -5.999 -99.200 -91.000 TYR 97 0.840 3.751 11.006 5.278 -99.200 -91.000 HIS 102 0.900 7.649 3.545 -5.302 -99.200 -91.000 TYR 113 0.840 -5.317 -7.820 -7.717 -99.200 -91.000 TYR 116 0.840 -4.662 -8.653 -15.023 -99.200 -91.000 TRP 120 1.040 10.581 -1.200 -8.404 -99.200 -91.000 TRP6 120 1.020 12.176 0.401 -7.599 -99.200 -91.000 TYR 125 0.840 8.008 14.573 -12.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ozwA13 MET 1 HA -0.00 -0.06 0.22 -0.75 4.52 3.92 2ozwA13 MET 1 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.14 2ozwA13 MET 1 HB3 -0.00 -0.03 0.01 -0.04 2.03 1.97 2ozwA13 MET 1 HG2 -0.00 0.02 -0.03 -0.04 2.63 2.58 2ozwA13 MET 1 HG3 -0.00 -0.04 -0.25 -0.04 2.56 2.23 2ozwA13 MET 1 HE3 0.00 -0.01 0.06 -0.04 2.10 2.11 2ozwA13 ALA 2 H -0.00 0.28 0.15 -0.55 8.40 8.29 2ozwA13 ALA 2 HA 0.00 0.09 0.48 -0.75 4.34 4.16 2ozwA13 ALA 2 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38 2ozwA13 VAL 3 H 0.00 0.13 0.11 -0.55 8.24 7.93 2ozwA13 VAL 3 HA 0.00 0.02 0.47 -0.75 4.13 3.86 2ozwA13 VAL 3 HB 0.00 -0.00 0.10 -0.04 2.12 2.18 2ozwA13 VAL 3 HG13 0.00 0.05 -0.10 -0.04 0.97 0.88 2ozwA13 VAL 3 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 2ozwA13 ALA 4 H 0.00 0.06 0.22 -0.55 8.40 8.14 2ozwA13 ALA 4 HA 0.00 0.15 0.60 -0.75 4.34 4.34 2ozwA13 ALA 4 HB3 0.00 -0.00 0.09 -0.04 1.41 1.46 2ozwA13 ASP 5 H 0.00 0.31 0.15 -0.55 8.40 8.32 2ozwA13 ASP 5 HA 0.01 0.11 0.46 -0.75 4.63 4.45 2ozwA13 ASP 5 HB2 0.00 0.20 -0.07 -0.04 2.71 2.80 2ozwA13 ASP 5 HB3 0.00 -0.01 0.00 -0.04 2.70 2.65 2ozwA13 LEU 6 H 0.00 0.19 0.06 -0.55 8.37 8.09 2ozwA13 LEU 6 HA -0.00 0.09 0.24 -0.75 4.35 3.92 2ozwA13 LEU 6 HB2 0.00 0.00 -0.00 -0.04 1.64 1.60 2ozwA13 LEU 6 HB3 -0.01 0.08 -0.10 -0.04 1.64 1.57 2ozwA13 LEU 6 HG 0.01 -0.06 -0.04 -0.04 1.64 1.51 2ozwA13 LEU 6 HD13 0.01 0.01 -0.32 -0.04 0.93 0.58 2ozwA13 LEU 6 HD23 -0.00 0.01 -0.30 -0.04 0.89 0.56 2ozwA13 ALA 7 H 0.00 0.02 -0.30 -0.55 8.40 7.58 2ozwA13 ALA 7 HA -0.00 0.13 0.36 -0.75 4.34 4.07 2ozwA13 ALA 7 HB3 -0.00 0.01 0.01 -0.04 1.41 1.38 2ozwA13 LEU 8 H 0.00 0.25 -0.36 -0.55 8.37 7.71 2ozwA13 LEU 8 HA 0.00 0.09 0.46 -0.75 4.35 4.14 2ozwA13 LEU 8 HB2 0.00 0.02 0.08 -0.04 1.64 1.70 2ozwA13 LEU 8 HB3 0.01 0.01 0.04 -0.04 1.64 1.65 2ozwA13 LEU 8 HG 0.00 -0.12 -0.02 -0.04 1.64 1.47 2ozwA13 LEU 8 HD13 0.00 -0.02 0.00 -0.04 0.93 0.87 2ozwA13 LEU 8 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 2ozwA13 ILE 9 H 0.00 0.16 -0.32 -0.55 8.25 7.54 2ozwA13 ILE 9 HA 0.01 0.03 0.34 -0.75 4.18 3.81 2ozwA13 ILE 9 HB 0.00 0.10 -0.02 -0.04 1.89 1.93 2ozwA13 ILE 9 HG12 0.01 -0.02 -0.08 -0.04 1.49 1.36 2ozwA13 ILE 9 HG13 0.00 0.03 -0.02 -0.04 1.21 1.18 2ozwA13 ILE 9 HG23 0.02 0.02 -0.15 -0.04 0.93 0.77 2ozwA13 ILE 9 HD13 0.00 -0.03 -0.13 -0.04 0.88 0.67 2ozwA13 PRO 10 HA 0.01 0.03 0.40 -0.51 4.44 4.37 2ozwA13 PRO 10 HB2 0.05 -0.05 -0.04 -0.04 2.28 2.20 2ozwA13 PRO 10 HB3 0.04 0.08 0.03 -0.04 2.02 2.12 2ozwA13 PRO 10 HG2 0.05 -0.02 0.06 -0.04 2.03 2.07 2ozwA13 PRO 10 HG3 0.03 0.07 0.10 -0.04 2.03 2.19 2ozwA13 PRO 10 HD2 0.03 0.01 0.16 -0.04 3.68 3.84 2ozwA13 PRO 10 HD3 0.02 0.25 0.26 -0.04 3.65 4.13 2ozwA13 ASP 11 H -0.01 0.14 0.21 -0.55 8.40 8.19 2ozwA13 ASP 11 HA -0.00 0.14 0.45 -0.75 4.63 4.46 2ozwA13 ASP 11 HB2 -0.02 0.08 0.17 -0.04 2.71 2.90 2ozwA13 ASP 11 HB3 -0.04 -0.02 0.16 -0.04 2.70 2.77 2ozwA13 VAL 12 H -0.02 0.21 0.00 -0.55 8.24 7.88 2ozwA13 VAL 12 HA 0.02 0.18 0.82 -0.75 4.13 4.39 2ozwA13 VAL 12 HB -0.07 0.02 0.01 -0.04 2.12 2.03 2ozwA13 VAL 12 HG13 0.07 -0.02 -0.17 -0.04 0.97 0.80 2ozwA13 VAL 12 HG23 -0.03 0.00 -0.38 -0.04 0.95 0.51 2ozwA13 ASP 13 H 0.02 0.55 0.12 -0.55 8.40 8.55 2ozwA13 ASP 13 HA 0.08 0.07 0.48 -0.75 4.63 4.51 2ozwA13 ASP 13 HB2 0.10 0.08 -0.06 -0.04 2.71 2.79 2ozwA13 ASP 13 HB3 0.16 -0.03 0.08 -0.04 2.70 2.87 2ozwA13 ILE 14 H 0.02 0.31 0.17 -0.55 8.25 8.20 2ozwA13 ILE 14 HA -0.79 0.15 0.81 -0.75 4.18 3.59 2ozwA13 ILE 14 HB -0.14 0.01 -0.04 -0.04 1.89 1.69 2ozwA13 ILE 14 HG12 0.08 -0.01 -0.17 -0.04 1.49 1.35 2ozwA13 ILE 14 HG13 -0.06 -0.05 -0.27 -0.04 1.21 0.79 2ozwA13 ILE 14 HG23 -0.04 -0.03 -0.32 -0.04 0.93 0.50 2ozwA13 ILE 14 HD13 0.09 0.01 -0.17 -0.04 0.88 0.77 2ozwA13 ASP 15 H -0.63 0.56 0.25 -0.55 8.40 8.03 2ozwA13 ASP 15 HA -0.17 0.19 0.78 -0.75 4.63 4.68 2ozwA13 ASP 15 HB2 0.09 0.11 0.07 -0.04 2.71 2.93 2ozwA13 ASP 15 HB3 -0.20 -0.20 0.31 -0.04 2.70 2.56 2ozwA13 SER 16 H -0.27 0.27 -0.09 -0.55 8.46 7.83 2ozwA13 SER 16 HA -0.37 0.06 0.23 -0.75 4.49 3.66 2ozwA13 SER 16 HB2 -0.16 0.05 0.08 -0.04 3.95 3.88 2ozwA13 SER 16 HB3 -0.09 0.06 0.05 -0.04 3.93 3.91 2ozwA13 ASP 17 H -0.61 0.59 -0.01 -0.55 8.40 7.82 2ozwA13 ASP 17 HA -0.10 0.07 0.20 -0.75 4.63 4.04 2ozwA13 ASP 17 HB2 -0.19 -0.05 0.07 -0.04 2.71 2.50 2ozwA13 ASP 17 HB3 -0.07 -0.02 0.05 -0.04 2.70 2.62 2ozwA13 GLY 18 H 0.21 0.04 -0.41 -0.55 8.43 7.72 2ozwA13 GLY 18 HA2 0.05 0.08 0.20 -0.51 4.01 3.83 2ozwA13 GLY 18 HA3 0.04 0.09 0.53 -0.51 4.01 4.16 2ozwA13 VAL 19 H 0.14 0.24 0.01 -0.55 8.24 8.08 2ozwA13 VAL 19 HA 0.00 0.48 0.77 -0.75 4.13 4.62 2ozwA13 VAL 19 HB 0.06 -0.06 0.08 -0.04 2.12 2.16 2ozwA13 VAL 19 HG13 0.09 0.04 -0.04 -0.04 0.97 1.02 2ozwA13 VAL 19 HG23 0.03 0.01 -0.24 -0.04 0.95 0.71 2ozwA13 PHE 20 H -0.41 0.42 0.24 -0.55 8.34 8.03 2ozwA13 PHE 20 HA -0.08 0.12 0.58 -0.75 4.62 4.49 2ozwA13 PHE 20 HB2 -0.14 0.05 -0.23 -0.04 3.15 2.78 2ozwA13 PHE 20 HB3 -0.09 0.03 -0.15 -0.04 3.06 2.81 2ozwA13 PHE 20 HD2 -0.13 -0.02 -0.45 -0.04 7.28 6.63 2ozwA13 PHE 20 HE2 -0.14 0.04 -0.23 -0.04 7.38 7.01 2ozwA13 PHE 20 HZ -0.13 0.02 -0.21 -0.04 7.32 6.95 2ozwA13 LYS 21 H -0.03 0.22 0.14 -0.55 8.42 8.19 2ozwA13 LYS 21 HA -0.14 0.16 0.84 -0.75 4.32 4.42 2ozwA13 LYS 21 HB2 -0.20 0.24 0.10 -0.04 1.87 1.97 2ozwA13 LYS 21 HB3 -0.39 -0.05 0.08 -0.04 1.79 1.39 2ozwA13 LYS 21 HG2 -0.30 0.02 -0.01 -0.04 1.46 1.14 2ozwA13 LYS 21 HG3 -0.17 -0.04 0.01 -0.04 1.46 1.21 2ozwA13 LYS 21 HD2 -0.25 0.11 -0.34 -0.04 1.69 1.16 2ozwA13 LYS 21 HD3 -1.05 -0.21 -0.07 -0.04 1.68 0.32 2ozwA13 LYS 21 HE2 -0.14 -0.05 0.01 -0.04 2.99 2.77 2ozwA13 LYS 21 HE3 -0.09 0.02 0.02 -0.04 2.99 2.89 2ozwA13 TYR 22 H 0.06 0.69 0.46 -0.55 8.29 8.94 2ozwA13 TYR 22 HA -0.05 0.11 0.98 -0.75 4.56 4.84 2ozwA13 TYR 22 HB2 -0.08 0.09 -0.02 -0.04 3.06 3.02 2ozwA13 TYR 22 HB3 -0.22 -0.04 -0.31 -0.04 2.98 2.37 2ozwA13 TYR 22 HD2 -0.08 0.04 -0.29 -0.04 7.15 6.78 2ozwA13 TYR 22 HE2 0.08 0.01 -0.34 -0.04 6.85 6.57 2ozwA13 VAL 23 H -0.28 0.77 0.42 -0.55 8.24 8.61 2ozwA13 VAL 23 HA -0.71 0.10 0.86 -0.75 4.13 3.63 2ozwA13 VAL 23 HB -0.20 0.09 0.07 -0.04 2.12 2.04 2ozwA13 VAL 23 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.79 2ozwA13 VAL 23 HG23 -0.01 -0.02 -0.15 -0.04 0.95 0.73 2ozwA13 LEU 24 H -0.31 0.50 0.27 -0.55 8.37 8.29 2ozwA13 LEU 24 HA 0.01 0.32 0.95 -0.75 4.35 4.87 2ozwA13 LEU 24 HB2 -0.03 -0.06 -0.07 -0.04 1.64 1.45 2ozwA13 LEU 24 HB3 -0.13 -0.12 0.13 -0.04 1.64 1.48 2ozwA13 LEU 24 HG -0.09 -0.08 -0.07 -0.04 1.64 1.36 2ozwA13 LEU 24 HD13 -0.05 0.04 -0.16 -0.04 0.93 0.73 2ozwA13 LEU 24 HD23 0.05 0.01 -0.15 -0.04 0.89 0.76 2ozwA13 ILE 25 H -0.02 0.73 0.30 -0.55 8.25 8.72 2ozwA13 ILE 25 HA -0.06 0.13 1.08 -0.75 4.18 4.57 2ozwA13 ILE 25 HB 0.02 0.03 0.00 -0.04 1.89 1.90 2ozwA13 ILE 25 HG12 0.07 -0.03 -0.19 -0.04 1.49 1.30 2ozwA13 ILE 25 HG13 0.00 -0.07 -0.48 -0.04 1.21 0.62 2ozwA13 ILE 25 HG23 0.08 0.02 -0.27 -0.04 0.93 0.72 2ozwA13 ILE 25 HD13 0.14 0.00 -0.18 -0.04 0.88 0.79 2ozwA13 ARG 26 H -0.07 0.73 0.41 -0.55 8.46 8.98 2ozwA13 ARG 26 HA -0.11 0.15 1.01 -0.75 4.34 4.64 2ozwA13 ARG 26 HB2 -0.08 -0.07 0.14 -0.04 1.90 1.85 2ozwA13 ARG 26 HB3 -0.09 -0.01 0.14 -0.04 1.80 1.80 2ozwA13 ARG 26 HG2 -0.55 0.03 -0.14 -0.04 1.67 0.97 2ozwA13 ARG 26 HG3 -0.18 0.10 0.14 -0.04 1.67 1.68 2ozwA13 ARG 26 HD2 0.04 0.01 -0.04 -0.04 3.22 3.19 2ozwA13 ARG 26 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 2ozwA13 VAL 27 H -0.23 0.78 0.46 -0.55 8.24 8.70 2ozwA13 VAL 27 HA -0.15 0.23 0.85 -0.75 4.13 4.31 2ozwA13 VAL 27 HB -0.08 -0.07 -0.10 -0.04 2.12 1.83 2ozwA13 VAL 27 HG13 -0.02 0.00 -0.17 -0.04 0.97 0.74 2ozwA13 VAL 27 HG23 -0.04 0.02 -0.35 -0.04 0.95 0.54 2ozwA13 HIS 28 H -0.03 0.66 0.34 -0.55 8.41 8.84 2ozwA13 HIS 28 HA 0.00 0.19 1.04 -0.75 4.63 5.11 2ozwA13 HIS 28 HB2 0.01 -0.02 0.03 -0.04 3.26 3.24 2ozwA13 HIS 28 HB3 0.00 0.07 0.03 -0.04 3.20 3.26 2ozwA13 HIS 28 HD2 0.01 0.02 -0.38 -0.04 6.97 6.58 2ozwA13 HIS 28 HE1 -0.00 -0.02 -0.12 -0.04 7.75 7.56 2ozwA13 SER 29 H 0.08 0.56 0.23 -0.55 8.46 8.79 2ozwA13 SER 29 HA 0.03 -0.08 0.41 -0.75 4.49 4.10 2ozwA13 SER 29 HB2 0.02 0.07 -0.08 -0.04 3.95 3.92 2ozwA13 SER 29 HB3 0.02 -0.11 0.01 -0.04 3.93 3.82 2ozwA13 ALA 30 H 0.03 0.02 0.19 -0.55 8.40 8.09 2ozwA13 ALA 30 HA 0.02 0.22 0.31 -0.75 4.34 4.13 2ozwA13 ALA 30 HB3 0.03 0.03 0.01 -0.04 1.41 1.44 2ozwA13 PRO 31 HA 0.01 0.11 0.24 -0.51 4.44 4.29 2ozwA13 PRO 31 HB2 0.01 -0.05 0.13 -0.04 2.28 2.32 2ozwA13 PRO 31 HB3 0.01 -0.02 0.02 -0.04 2.02 1.99 2ozwA13 PRO 31 HG2 0.01 0.09 0.02 -0.04 2.03 2.10 2ozwA13 PRO 31 HG3 0.01 -0.02 -0.21 -0.04 2.03 1.78 2ozwA13 PRO 31 HD2 0.02 0.15 0.01 -0.04 3.68 3.82 2ozwA13 PRO 31 HD3 0.02 -0.05 0.12 -0.04 3.65 3.70 2ozwA13 ARG 32 H 0.00 0.83 0.49 -0.55 8.46 9.23 2ozwA13 ARG 32 HA 0.00 0.13 0.34 -0.75 4.34 4.07 2ozwA13 ARG 32 HB2 0.00 -0.10 -0.05 -0.04 1.90 1.72 2ozwA13 ARG 32 HB3 0.00 0.03 0.07 -0.04 1.80 1.86 2ozwA13 ARG 32 HG2 0.00 0.06 0.09 -0.04 1.67 1.78 2ozwA13 ARG 32 HG3 0.00 -0.02 -0.05 -0.04 1.67 1.56 2ozwA13 ARG 32 HD2 0.00 0.00 -0.02 -0.04 3.22 3.17 2ozwA13 ARG 32 HD3 0.00 -0.05 -0.03 -0.04 3.22 3.10 2ozwA13 SER 33 H 0.01 0.17 -0.32 -0.55 8.46 7.77 2ozwA13 SER 33 HA 0.01 0.18 0.32 -0.75 4.49 4.25 2ozwA13 SER 33 HB2 0.00 0.07 0.03 -0.04 3.95 4.01 2ozwA13 SER 33 HB3 0.00 -0.05 0.20 -0.04 3.93 4.04 2ozwA13 GLY 34 H 0.01 0.23 -0.36 -0.55 8.43 7.76 2ozwA13 GLY 34 HA2 0.00 0.07 0.50 -0.51 4.01 4.08 2ozwA13 GLY 34 HA3 0.00 0.01 0.16 -0.51 4.01 3.67 2ozwA13 ALA 35 H 0.01 0.27 0.03 -0.55 8.40 8.16 2ozwA13 ALA 35 HA 0.01 0.06 0.49 -0.75 4.34 4.14 2ozwA13 ALA 35 HB3 0.01 -0.03 0.02 -0.04 1.41 1.37 2ozwA13 PRO 36 HA 0.00 0.16 0.33 -0.51 4.44 4.43 2ozwA13 PRO 36 HB2 0.00 -0.02 0.02 -0.04 2.28 2.24 2ozwA13 PRO 36 HB3 0.00 0.05 0.09 -0.04 2.02 2.13 2ozwA13 PRO 36 HG2 0.01 -0.03 0.02 -0.04 2.03 1.98 2ozwA13 PRO 36 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2ozwA13 PRO 36 HD2 0.01 0.01 0.22 -0.04 3.68 3.87 2ozwA13 PRO 36 HD3 0.00 0.21 0.24 -0.04 3.65 4.06 2ozwA13 ALA 37 H 0.01 -0.01 -0.27 -0.55 8.40 7.58 2ozwA13 ALA 37 HA 0.01 0.04 0.38 -0.75 4.34 4.02 2ozwA13 ALA 37 HB3 0.01 -0.03 0.01 -0.04 1.41 1.37 2ozwA13 ALA 38 H 0.01 0.08 -0.02 -0.55 8.40 7.93 2ozwA13 ALA 38 HA 0.02 0.20 0.63 -0.75 4.34 4.43 2ozwA13 ALA 38 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 2ozwA13 GLU 39 H 0.04 0.21 0.18 -0.55 8.60 8.48 2ozwA13 GLU 39 HA 0.04 0.19 0.72 -0.75 4.29 4.48 2ozwA13 GLU 39 HB2 0.02 -0.08 0.01 -0.04 2.09 2.01 2ozwA13 GLU 39 HB3 0.02 0.04 0.17 -0.04 1.99 2.18 2ozwA13 GLU 39 HG2 0.02 0.13 0.04 -0.04 2.34 2.49 2ozwA13 GLU 39 HG3 0.02 -0.17 -0.31 -0.04 2.34 1.83 2ozwA13 SER 40 H 0.03 0.25 0.25 -0.55 8.46 8.44 2ozwA13 SER 40 HA 0.00 0.20 1.04 -0.75 4.49 4.99 2ozwA13 SER 40 HB2 0.05 -0.04 0.03 -0.04 3.95 3.95 2ozwA13 SER 40 HB3 -0.05 0.13 0.18 -0.04 3.93 4.15 2ozwA13 LYS 41 H -0.10 0.75 0.43 -0.55 8.42 8.95 2ozwA13 LYS 41 HA -0.03 0.10 0.65 -0.75 4.32 4.29 2ozwA13 LYS 41 HB2 -0.02 0.00 -0.22 -0.04 1.87 1.59 2ozwA13 LYS 41 HB3 -0.03 -0.05 -0.10 -0.04 1.79 1.56 2ozwA13 LYS 41 HG2 -0.02 -0.07 0.15 -0.04 1.46 1.47 2ozwA13 LYS 41 HG3 -0.01 0.00 -0.07 -0.04 1.46 1.34 2ozwA13 LYS 41 HD2 -0.01 -0.07 -0.10 -0.04 1.69 1.47 2ozwA13 LYS 41 HD3 -0.02 -0.08 -0.32 -0.04 1.68 1.22 2ozwA13 LYS 41 HE2 -0.00 -0.04 -0.24 -0.04 2.99 2.67 2ozwA13 LYS 41 HE3 -0.01 0.15 -0.00 -0.04 2.99 3.08 2ozwA13 GLU 42 H -0.03 0.30 0.24 -0.55 8.60 8.56 2ozwA13 GLU 42 HA -0.06 0.23 1.03 -0.75 4.29 4.74 2ozwA13 GLU 42 HB2 -0.03 -0.02 -0.01 -0.04 2.09 1.99 2ozwA13 GLU 42 HB3 -0.04 0.00 0.03 -0.04 1.99 1.94 2ozwA13 GLU 42 HG2 -0.05 -0.04 -0.07 -0.04 2.34 2.13 2ozwA13 GLU 42 HG3 -0.07 0.04 -0.04 -0.04 2.34 2.23 2ozwA13 ILE 43 H -0.02 0.60 0.37 -0.55 8.25 8.65 2ozwA13 ILE 43 HA 0.01 0.36 0.90 -0.75 4.18 4.70 2ozwA13 ILE 43 HB 0.03 0.09 -0.05 -0.04 1.89 1.92 2ozwA13 ILE 43 HG12 0.00 0.06 -0.07 -0.04 1.49 1.45 2ozwA13 ILE 43 HG13 0.03 -0.13 -0.18 -0.04 1.21 0.89 2ozwA13 ILE 43 HG23 0.00 -0.00 -0.26 -0.04 0.93 0.63 2ozwA13 ILE 43 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.68 2ozwA13 VAL 44 H 0.03 0.66 0.30 -0.55 8.24 8.69 2ozwA13 VAL 44 HA 0.13 0.16 0.96 -0.75 4.13 4.63 2ozwA13 VAL 44 HB 0.03 -0.01 0.19 -0.04 2.12 2.29 2ozwA13 VAL 44 HG13 0.07 -0.02 -0.15 -0.04 0.97 0.83 2ozwA13 VAL 44 HG23 0.02 0.01 -0.16 -0.04 0.95 0.79 2ozwA13 ARG 45 H 0.11 0.52 0.35 -0.55 8.46 8.89 2ozwA13 ARG 45 HA -0.09 0.46 0.94 -0.75 4.34 4.89 2ozwA13 ARG 45 HB2 0.06 -0.09 0.02 -0.04 1.90 1.85 2ozwA13 ARG 45 HB3 0.17 -0.05 0.01 -0.04 1.80 1.90 2ozwA13 ARG 45 HG2 0.08 -0.03 -0.38 -0.04 1.67 1.30 2ozwA13 ARG 45 HG3 0.14 -0.04 -0.12 -0.04 1.67 1.60 2ozwA13 ARG 45 HD2 0.15 -0.01 -0.11 -0.04 3.22 3.22 2ozwA13 ARG 45 HD3 0.29 -0.03 -0.01 -0.04 3.22 3.44 2ozwA13 GLY 46 H -0.95 0.32 0.23 -0.55 8.43 7.49 2ozwA13 GLY 46 HA2 -0.16 0.01 0.56 -0.51 4.01 3.91 2ozwA13 GLY 46 HA3 0.08 0.08 0.52 -0.51 4.01 4.18 2ozwA13 TYR 47 H -0.24 0.40 0.28 -0.55 8.29 8.18 2ozwA13 TYR 47 HA -0.63 0.16 0.86 -0.75 4.56 4.20 2ozwA13 TYR 47 HB2 -2.38 -0.10 -0.02 -0.04 3.06 0.51 2ozwA13 TYR 47 HB3 -1.01 0.03 0.10 -0.04 2.98 2.05 2ozwA13 TYR 47 HD2 -0.73 -0.01 -0.12 -0.04 7.15 6.25 2ozwA13 TYR 47 HE2 0.03 0.05 -0.17 -0.04 6.85 6.72 2ozwA13 LYS 48 H -0.30 0.22 0.21 -0.55 8.42 8.00 2ozwA13 LYS 48 HA -0.01 0.09 0.38 -0.75 4.32 4.03 2ozwA13 LYS 48 HB2 0.01 0.07 0.08 -0.04 1.87 1.99 2ozwA13 LYS 48 HB3 -0.04 0.03 0.15 -0.04 1.79 1.88 2ozwA13 LYS 48 HG2 -0.09 -0.03 0.13 -0.04 1.46 1.43 2ozwA13 LYS 48 HG3 0.04 -0.02 -0.01 -0.04 1.46 1.42 2ozwA13 LYS 48 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 2ozwA13 LYS 48 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 2ozwA13 LYS 48 HE2 0.06 -0.02 0.00 -0.04 2.99 2.99 2ozwA13 LYS 48 HE3 0.02 0.04 0.00 -0.04 2.99 3.01 2ozwA13 TRP 49 H -0.28 0.03 -0.27 -0.55 7.97 6.92 2ozwA13 TRP 49 HA -0.03 0.13 0.44 -0.75 4.62 4.40 2ozwA13 TRP 49 HB2 -0.07 0.04 0.05 -0.04 3.23 3.21 2ozwA13 TRP 49 HB3 -0.05 0.04 0.07 -0.04 3.23 3.25 2ozwA13 TRP 49 HD1 -0.08 0.03 0.00 -0.04 7.22 7.13 2ozwA13 TRP 49 HE1 -0.38 0.05 -0.04 -0.04 10.20 9.79 2ozwA13 TRP 49 HE3 -0.08 0.01 -0.41 -0.04 7.59 7.06 2ozwA13 TRP 49 HZ2 -1.13 0.06 -0.08 -0.04 7.44 6.25 2ozwA13 TRP 49 HZ3 -0.03 -0.04 -0.22 -0.04 7.13 6.80 2ozwA13 TRP 49 HH2 -0.13 0.03 -0.06 -0.04 7.19 6.98 2ozwA13 ALA 50 H -0.30 0.30 -0.36 -0.55 8.40 7.49 2ozwA13 ALA 50 HA -0.04 0.06 0.74 -0.75 4.34 4.35 2ozwA13 ALA 50 HB3 -0.07 0.03 0.14 -0.04 1.41 1.46 2ozwA13 GLU 51 H -0.15 0.47 -0.06 -0.55 8.60 8.32 2ozwA13 GLU 51 HA -0.03 0.09 0.51 -0.75 4.29 4.11 2ozwA13 GLU 51 HB2 0.04 0.12 0.14 -0.04 2.09 2.35 2ozwA13 GLU 51 HB3 0.11 -0.03 0.10 -0.04 1.99 2.13 2ozwA13 GLU 51 HG2 0.14 -0.05 0.11 -0.04 2.34 2.50 2ozwA13 GLU 51 HG3 0.06 0.01 0.14 -0.04 2.34 2.51 2ozwA13 TYR 52 H -0.36 0.12 -0.45 -0.55 8.29 7.05 2ozwA13 TYR 52 HA -0.09 0.20 0.66 -0.75 4.56 4.58 2ozwA13 TYR 52 HB2 0.09 -0.16 0.06 -0.04 3.06 3.01 2ozwA13 TYR 52 HB3 0.04 0.17 0.08 -0.04 2.98 3.23 2ozwA13 TYR 52 HD2 0.08 -0.03 -0.22 -0.04 7.15 6.95 2ozwA13 TYR 52 HE2 0.07 0.06 -0.02 -0.04 6.85 6.92 2ozwA13 HIS 53 H 0.25 0.14 0.19 -0.55 8.41 8.44 2ozwA13 HIS 53 HA 0.05 0.17 0.30 -0.75 4.63 4.39 2ozwA13 HIS 53 HB2 0.18 -0.10 0.12 -0.04 3.26 3.43 2ozwA13 HIS 53 HB3 0.04 0.10 0.07 -0.04 3.20 3.36 2ozwA13 HIS 53 HD2 0.09 -0.12 0.20 -0.04 6.97 7.09 2ozwA13 HIS 53 HE1 -0.07 0.05 -0.11 -0.04 7.75 7.57 2ozwA13 ALA 54 H 0.40 0.03 -0.07 -0.55 8.40 8.21 2ozwA13 ALA 54 HA 0.46 0.09 0.39 -0.75 4.34 4.53 2ozwA13 ALA 54 HB3 0.37 0.04 0.04 -0.04 1.41 1.82 2ozwA13 ASP 55 H 0.21 0.29 -0.60 -0.55 8.40 7.75 2ozwA13 ASP 55 HA 0.17 0.11 0.34 -0.75 4.63 4.50 2ozwA13 ASP 55 HB2 -0.61 -0.03 0.11 -0.04 2.71 2.14 2ozwA13 ASP 55 HB3 -0.05 0.01 0.15 -0.04 2.70 2.77 2ozwA13 ILE 56 H 0.15 0.25 -0.06 -0.55 8.25 8.04 2ozwA13 ILE 56 HA 0.37 0.07 0.45 -0.75 4.18 4.31 2ozwA13 ILE 56 HB 0.13 0.04 -0.12 -0.04 1.89 1.90 2ozwA13 ILE 56 HG12 0.05 -0.01 0.11 -0.04 1.49 1.61 2ozwA13 ILE 56 HG13 0.07 0.11 0.02 -0.04 1.21 1.37 2ozwA13 ILE 56 HG23 0.12 -0.01 -0.04 -0.04 0.93 0.96 2ozwA13 ILE 56 HD13 -0.05 0.01 -0.14 -0.04 0.88 0.66 2ozwA13 TYR 57 H 0.22 0.35 -0.26 -0.55 8.29 8.05 2ozwA13 TYR 57 HA -0.02 0.05 0.40 -0.75 4.56 4.23 2ozwA13 TYR 57 HB2 -0.18 -0.01 0.03 -0.04 3.06 2.86 2ozwA13 TYR 57 HB3 -0.04 0.03 0.10 -0.04 2.98 3.04 2ozwA13 TYR 57 HD2 -0.09 -0.00 -0.04 -0.04 7.15 6.98 2ozwA13 TYR 57 HE2 -0.05 0.04 -0.12 -0.04 6.85 6.68 2ozwA13 ASP 58 H 0.11 0.62 -0.10 -0.55 8.40 8.48 2ozwA13 ASP 58 HA -0.21 0.02 0.26 -0.75 4.63 3.95 2ozwA13 ASP 58 HB2 0.08 -0.01 0.11 -0.04 2.71 2.85 2ozwA13 ASP 58 HB3 0.08 0.06 0.16 -0.04 2.70 2.95 2ozwA13 LYS 59 H 0.06 0.53 -0.15 -0.55 8.42 8.31 2ozwA13 LYS 59 HA -0.03 0.04 0.40 -0.75 4.32 3.97 2ozwA13 LYS 59 HB2 0.05 0.04 0.10 -0.04 1.87 2.01 2ozwA13 LYS 59 HB3 0.20 0.02 0.17 -0.04 1.79 2.14 2ozwA13 LYS 59 HG2 0.17 -0.05 -0.06 -0.04 1.46 1.48 2ozwA13 LYS 59 HG3 0.01 0.00 -0.20 -0.04 1.46 1.23 2ozwA13 LYS 59 HD2 -0.29 0.01 -0.04 -0.04 1.69 1.32 2ozwA13 LYS 59 HD3 -0.18 0.01 0.00 -0.04 1.68 1.47 2ozwA13 LYS 59 HE2 -0.37 0.02 -0.04 -0.04 2.99 2.56 2ozwA13 LYS 59 HE3 -1.46 -0.05 -0.07 -0.04 2.99 1.37 2ozwA13 VAL 60 H 0.06 0.62 -0.10 -0.55 8.24 8.27 2ozwA13 VAL 60 HA 0.03 0.05 0.36 -0.75 4.13 3.82 2ozwA13 VAL 60 HB 0.09 0.09 0.07 -0.04 2.12 2.33 2ozwA13 VAL 60 HG13 0.07 -0.00 -0.11 -0.04 0.97 0.89 2ozwA13 VAL 60 HG23 0.21 0.00 -0.04 -0.04 0.95 1.08 2ozwA13 SER 61 H -0.20 0.77 0.02 -0.55 8.46 8.50 2ozwA13 SER 61 HA -0.09 0.01 0.45 -0.75 4.49 4.10 2ozwA13 SER 61 HB2 -0.26 -0.01 0.01 -0.04 3.95 3.65 2ozwA13 SER 61 HB3 -0.71 -0.06 0.03 -0.04 3.93 3.16 2ozwA13 GLY 62 H -0.13 0.39 -0.41 -0.55 8.43 7.73 2ozwA13 GLY 62 HA2 -0.06 0.02 0.44 -0.51 4.01 3.90 2ozwA13 GLY 62 HA3 -0.06 0.14 0.29 -0.51 4.01 3.87 2ozwA13 ASP 63 H -0.03 0.50 -0.02 -0.55 8.40 8.30 2ozwA13 ASP 63 HA -0.02 0.02 0.35 -0.75 4.63 4.23 2ozwA13 ASP 63 HB2 -0.01 0.03 0.11 -0.04 2.71 2.80 2ozwA13 ASP 63 HB3 0.01 0.05 0.14 -0.04 2.70 2.85 2ozwA13 MET 64 H -0.01 0.70 -0.14 -0.55 8.47 8.46 2ozwA13 MET 64 HA 0.00 -0.05 0.33 -0.75 4.52 4.05 2ozwA13 MET 64 HB2 -0.01 0.10 0.05 -0.04 2.15 2.25 2ozwA13 MET 64 HB3 0.00 -0.07 -0.17 -0.04 2.03 1.75 2ozwA13 MET 64 HG2 0.01 0.15 -0.02 -0.04 2.63 2.72 2ozwA13 MET 64 HG3 0.01 -0.06 -0.18 -0.04 2.56 2.29 2ozwA13 MET 64 HE3 0.02 -0.01 -0.14 -0.04 2.10 1.93 2ozwA13 GLN 65 H -0.02 0.58 -0.17 -0.55 8.47 8.31 2ozwA13 GLN 65 HA 0.00 0.20 0.25 -0.75 4.36 4.05 2ozwA13 GLN 65 HB2 -0.03 0.09 0.18 -0.04 2.15 2.35 2ozwA13 GLN 65 HB3 -0.01 -0.07 0.03 -0.04 2.02 1.93 2ozwA13 GLN 65 HG2 0.00 0.04 0.06 -0.04 2.40 2.46 2ozwA13 GLN 65 HG3 -0.01 -0.01 0.10 -0.04 2.39 2.42 2ozwA13 GLN 65 HE21 -0.08 0.34 -0.33 -0.04 6.97 6.87 2ozwA13 GLN 65 HE22 -0.06 -0.11 -0.12 -0.04 7.69 7.35 2ozwA13 LYS 66 H -0.02 0.51 -0.25 -0.55 8.42 8.12 2ozwA13 LYS 66 HA -0.01 0.04 0.58 -0.75 4.32 4.18 2ozwA13 LYS 66 HB2 -0.02 0.07 0.17 -0.04 1.87 2.05 2ozwA13 LYS 66 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 2ozwA13 LYS 66 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.39 2ozwA13 LYS 66 HG3 -0.02 0.10 0.00 -0.04 1.46 1.50 2ozwA13 LYS 66 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 2ozwA13 LYS 66 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.52 2ozwA13 LYS 66 HE2 -0.03 -0.04 -0.35 -0.04 2.99 2.53 2ozwA13 LYS 66 HE3 -0.03 0.00 -0.14 -0.04 2.99 2.78 2ozwA13 GLN 67 H -0.00 0.55 -0.06 -0.55 8.47 8.40 2ozwA13 GLN 67 HA -0.00 0.07 0.67 -0.75 4.36 4.34 2ozwA13 GLN 67 HB2 0.00 0.07 0.17 -0.04 2.15 2.36 2ozwA13 GLN 67 HB3 0.00 -0.16 0.13 -0.04 2.02 1.95 2ozwA13 GLN 67 HG2 0.00 -0.00 0.05 -0.04 2.40 2.41 2ozwA13 GLN 67 HG3 0.00 0.22 0.05 -0.04 2.39 2.62 2ozwA13 GLN 67 HE21 0.01 0.02 -0.13 -0.04 6.97 6.83 2ozwA13 GLN 67 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.57 2ozwA13 GLY 68 H 0.00 0.48 -0.20 -0.55 8.43 8.16 2ozwA13 GLY 68 HA2 0.00 0.22 0.28 -0.51 4.01 4.00 2ozwA13 GLY 68 HA3 0.01 -0.23 0.77 -0.51 4.01 4.06 2ozwA13 CYS 69 H 0.01 0.17 -0.07 -0.55 8.50 8.06 2ozwA13 CYS 69 HA 0.03 -0.07 0.28 -0.75 4.58 4.06 2ozwA13 CYS 69 HB2 0.01 0.02 -0.03 -0.04 2.97 2.92 2ozwA13 CYS 69 HB3 0.01 0.03 -0.08 -0.04 2.97 2.89 2ozwA13 ASP 70 H 0.07 0.39 0.24 -0.55 8.40 8.55 2ozwA13 ASP 70 HA 0.06 0.16 0.79 -0.75 4.63 4.89 2ozwA13 ASP 70 HB2 0.06 0.10 -0.00 -0.04 2.71 2.83 2ozwA13 ASP 70 HB3 0.13 -0.03 0.06 -0.04 2.70 2.82 2ozwA13 CYS 71 H 0.10 0.23 0.18 -0.55 8.50 8.47 2ozwA13 CYS 71 HA 0.02 0.26 0.93 -0.75 4.58 5.04 2ozwA13 CYS 71 HB2 0.06 -0.03 -0.06 -0.04 2.97 2.89 2ozwA13 CYS 71 HB3 0.10 -0.03 -0.05 -0.04 2.97 2.95 2ozwA13 GLU 72 H 0.04 0.58 0.23 -0.55 8.60 8.90 2ozwA13 GLU 72 HA 0.06 0.08 0.65 -0.75 4.29 4.33 2ozwA13 GLU 72 HB2 0.09 0.10 -0.15 -0.04 2.09 2.09 2ozwA13 GLU 72 HB3 0.06 -0.05 -0.01 -0.04 1.99 1.94 2ozwA13 GLU 72 HG2 -0.07 0.01 -0.43 -0.04 2.34 1.81 2ozwA13 GLU 72 HG3 -0.05 0.01 -0.01 -0.04 2.34 2.26 2ozwA13 CYS 73 H -0.68 0.17 0.13 -0.55 8.50 7.57 2ozwA13 CYS 73 HA -0.24 0.16 1.00 -0.75 4.58 4.75 2ozwA13 CYS 73 HB2 -0.56 0.02 0.05 -0.04 2.97 2.44 2ozwA13 CYS 73 HB3 -0.70 -0.03 0.09 -0.04 2.97 2.28 2ozwA13 LEU 74 H -0.16 0.53 0.39 -0.55 8.37 8.58 2ozwA13 LEU 74 HA -0.11 0.13 0.59 -0.75 4.35 4.20 2ozwA13 LEU 74 HB2 -0.13 -0.09 0.08 -0.04 1.64 1.46 2ozwA13 LEU 74 HB3 -0.11 -0.02 0.11 -0.04 1.64 1.58 2ozwA13 LEU 74 HG -0.09 0.00 0.01 -0.04 1.64 1.53 2ozwA13 LEU 74 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.78 2ozwA13 LEU 74 HD23 -0.05 0.02 -0.04 -0.04 0.89 0.78 2ozwA13 GLY 75 H -0.21 0.21 0.05 -0.55 8.43 7.93 2ozwA13 GLY 75 HA2 -0.08 0.16 -0.01 -0.51 4.01 3.56 2ozwA13 GLY 75 HA3 -0.13 0.19 0.10 -0.51 4.01 3.65 2ozwA13 GLY 76 H -0.14 0.69 0.26 -0.55 8.43 8.69 2ozwA13 GLY 76 HA2 -0.37 0.17 0.91 -0.51 4.01 4.21 2ozwA13 GLY 76 HA3 -0.38 -0.08 0.41 -0.51 4.01 3.45 2ozwA13 GLY 77 H 0.01 0.60 0.36 -0.55 8.43 8.85 2ozwA13 GLY 77 HA2 0.08 -0.05 0.29 -0.51 4.01 3.82 2ozwA13 GLY 77 HA3 0.32 0.12 0.26 -0.51 4.01 4.20 2ozwA13 ARG 78 H -0.30 0.76 0.38 -0.55 8.46 8.75 2ozwA13 ARG 78 HA -0.18 0.12 0.81 -0.75 4.34 4.34 2ozwA13 ARG 78 HB2 -0.30 0.07 -0.13 -0.04 1.90 1.50 2ozwA13 ARG 78 HB3 -0.19 -0.06 -0.19 -0.04 1.80 1.31 2ozwA13 ARG 78 HG2 -0.91 -0.09 -0.17 -0.04 1.67 0.47 2ozwA13 ARG 78 HG3 -0.70 0.14 -0.31 -0.04 1.67 0.76 2ozwA13 ARG 78 HD2 -0.13 0.00 -0.15 -0.04 3.22 2.90 2ozwA13 ARG 78 HD3 -0.14 -0.07 -0.11 -0.04 3.22 2.86 2ozwA13 ILE 79 H -0.63 0.53 0.29 -0.55 8.25 7.90 2ozwA13 ILE 79 HA -0.29 0.24 1.03 -0.75 4.18 4.40 2ozwA13 ILE 79 HB -1.28 -0.02 0.06 -0.04 1.89 0.61 2ozwA13 ILE 79 HG12 -0.46 0.06 -0.13 -0.04 1.49 0.92 2ozwA13 ILE 79 HG13 -0.47 -0.11 -0.36 -0.04 1.21 0.22 2ozwA13 ILE 79 HG23 -0.15 0.02 -0.11 -0.04 0.93 0.65 2ozwA13 ILE 79 HD13 -0.32 -0.00 -0.19 -0.04 0.88 0.32 2ozwA13 SER 80 H 0.05 0.61 0.25 -0.55 8.46 8.81 2ozwA13 SER 80 HA 0.20 -0.04 0.35 -0.75 4.49 4.26 2ozwA13 SER 80 HB2 0.03 0.26 -0.05 -0.04 3.95 4.16 2ozwA13 SER 80 HB3 0.06 -0.01 0.13 -0.04 3.93 4.07 2ozwA13 HIS 81 H 0.13 0.29 0.17 -0.55 8.41 8.46 2ozwA13 HIS 81 HA 0.05 0.18 0.41 -0.75 4.63 4.51 2ozwA13 HIS 81 HB2 0.07 0.11 -0.25 -0.04 3.26 3.16 2ozwA13 HIS 81 HB3 -0.05 -0.10 -0.09 -0.04 3.20 2.91 2ozwA13 HIS 81 HD2 0.09 0.14 0.09 -0.04 6.97 7.25 2ozwA13 HIS 81 HE1 -0.04 0.05 0.01 -0.04 7.75 7.72 2ozwA13 GLN 82 H -0.55 0.22 0.12 -0.55 8.47 7.72 2ozwA13 GLN 82 HA -0.08 0.12 0.40 -0.75 4.36 4.05 2ozwA13 GLN 82 HB2 -0.22 -0.01 0.11 -0.04 2.15 1.99 2ozwA13 GLN 82 HB3 -0.09 0.07 0.08 -0.04 2.02 2.04 2ozwA13 GLN 82 HG2 -0.10 0.05 0.05 -0.04 2.40 2.36 2ozwA13 GLN 82 HG3 -0.24 -0.03 0.08 -0.04 2.39 2.15 2ozwA13 GLN 82 HE21 -0.06 0.02 0.01 -0.04 6.97 6.91 2ozwA13 GLN 82 HE22 -0.05 0.02 0.01 -0.04 7.69 7.63 2ozwA13 SER 83 H 0.04 0.04 -0.25 -0.55 8.46 7.74 2ozwA13 SER 83 HA -0.01 0.11 0.35 -0.75 4.49 4.19 2ozwA13 SER 83 HB2 0.02 0.01 -0.11 -0.04 3.95 3.83 2ozwA13 SER 83 HB3 -0.00 0.06 0.06 -0.04 3.93 4.00 2ozwA13 GLN 84 H 0.00 0.33 -0.39 -0.55 8.47 7.87 2ozwA13 GLN 84 HA -0.06 0.17 0.75 -0.75 4.36 4.47 2ozwA13 GLN 84 HB2 -0.06 -0.08 -0.05 -0.04 2.15 1.92 2ozwA13 GLN 84 HB3 -0.14 0.06 0.03 -0.04 2.02 1.93 2ozwA13 GLN 84 HG2 -0.15 -0.09 -0.51 -0.04 2.40 1.61 2ozwA13 GLN 84 HG3 -0.41 -0.05 -0.15 -0.04 2.39 1.74 2ozwA13 GLN 84 HE21 -0.09 0.54 0.10 -0.04 6.97 7.47 2ozwA13 GLN 84 HE22 -0.10 -0.05 0.02 -0.04 7.69 7.53 2ozwA13 ASP 85 H -0.01 0.20 0.08 -0.55 8.40 8.12 2ozwA13 ASP 85 HA 0.01 0.00 0.21 -0.75 4.63 4.10 2ozwA13 ASP 85 HB2 -0.01 -0.04 0.05 -0.04 2.71 2.67 2ozwA13 ASP 85 HB3 -0.01 0.04 0.09 -0.04 2.70 2.78 2ozwA13 LYS 86 H -0.00 0.06 -0.43 -0.55 8.42 7.50 2ozwA13 LYS 86 HA 0.03 0.03 0.44 -0.75 4.32 4.06 2ozwA13 LYS 86 HB2 0.02 -0.01 0.10 -0.04 1.87 1.94 2ozwA13 LYS 86 HB3 0.01 -0.05 0.06 -0.04 1.79 1.76 2ozwA13 LYS 86 HG2 -0.01 0.03 -0.09 -0.04 1.46 1.36 2ozwA13 LYS 86 HG3 0.01 0.03 -0.19 -0.04 1.46 1.27 2ozwA13 LYS 86 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 2ozwA13 LYS 86 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.58 2ozwA13 LYS 86 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.95 2ozwA13 LYS 86 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2ozwA13 LYS 87 H 0.02 0.60 -0.20 -0.55 8.42 8.29 2ozwA13 LYS 87 HA 0.08 0.10 0.61 -0.75 4.32 4.35 2ozwA13 LYS 87 HB2 0.04 -0.01 -0.15 -0.04 1.87 1.71 2ozwA13 LYS 87 HB3 0.04 -0.04 -0.03 -0.04 1.79 1.72 2ozwA13 LYS 87 HG2 0.09 0.12 -0.19 -0.04 1.46 1.43 2ozwA13 LYS 87 HG3 0.08 -0.00 -0.06 -0.04 1.46 1.43 2ozwA13 LYS 87 HD2 0.07 -0.05 -0.15 -0.04 1.69 1.52 2ozwA13 LYS 87 HD3 0.07 -0.04 -0.23 -0.04 1.68 1.45 2ozwA13 LYS 87 HE2 0.02 0.00 -0.09 -0.04 2.99 2.88 2ozwA13 LYS 87 HE3 0.03 -0.04 -0.08 -0.04 2.99 2.86 2ozwA13 ILE 88 H 0.07 0.46 0.29 -0.55 8.25 8.52 2ozwA13 ILE 88 HA 0.04 0.05 0.59 -0.75 4.18 4.10 2ozwA13 ILE 88 HB 0.04 0.03 0.10 -0.04 1.89 2.01 2ozwA13 ILE 88 HG12 -0.09 -0.03 -0.04 -0.04 1.49 1.30 2ozwA13 ILE 88 HG13 -0.06 0.03 -0.01 -0.04 1.21 1.12 2ozwA13 ILE 88 HG23 -0.01 -0.00 -0.06 -0.04 0.93 0.82 2ozwA13 ILE 88 HD13 -0.06 0.01 0.03 -0.04 0.88 0.81 2ozwA13 HIS 89 H 0.11 0.11 0.28 -0.55 8.41 8.36 2ozwA13 HIS 89 HA 0.07 0.28 0.89 -0.75 4.63 5.11 2ozwA13 HIS 89 HB2 0.04 0.14 -0.23 -0.04 3.26 3.17 2ozwA13 HIS 89 HB3 0.11 -0.13 -0.06 -0.04 3.20 3.08 2ozwA13 HIS 89 HD2 -0.11 -0.04 -0.21 -0.04 6.97 6.57 2ozwA13 HIS 89 HE1 -0.04 0.04 -0.32 -0.04 7.75 7.38 2ozwA13 VAL 90 H -0.48 0.41 0.33 -0.55 8.24 7.95 2ozwA13 VAL 90 HA -0.20 0.27 0.95 -0.75 4.13 4.40 2ozwA13 VAL 90 HB -0.11 -0.06 0.02 -0.04 2.12 1.93 2ozwA13 VAL 90 HG13 -0.42 -0.01 -0.10 -0.04 0.97 0.40 2ozwA13 VAL 90 HG23 -0.18 0.04 -0.33 -0.04 0.95 0.44 2ozwA13 TYR 91 H -0.39 0.59 0.33 -0.55 8.29 8.27 2ozwA13 TYR 91 HA -0.25 0.04 0.54 -0.75 4.56 4.13 2ozwA13 TYR 91 HB2 0.02 0.01 0.15 -0.04 3.06 3.20 2ozwA13 TYR 91 HB3 -0.02 0.08 -0.14 -0.04 2.98 2.85 2ozwA13 TYR 91 HD2 0.01 -0.02 -0.58 -0.04 7.15 6.51 2ozwA13 TYR 91 HE2 -0.05 0.05 -0.33 -0.04 6.85 6.47 2ozwA13 GLY 92 H 0.29 0.33 0.17 -0.55 8.43 8.67 2ozwA13 GLY 92 HA2 0.13 0.21 0.43 -0.51 4.01 4.26 2ozwA13 GLY 92 HA3 -0.07 -0.05 0.55 -0.51 4.01 3.93 2ozwA13 TYR 93 H -0.28 0.20 0.21 -0.55 8.29 7.87 2ozwA13 TYR 93 HA 0.01 0.29 0.48 -0.75 4.56 4.59 2ozwA13 TYR 93 HB2 -0.00 0.04 -0.10 -0.04 3.06 2.96 2ozwA13 TYR 93 HB3 0.07 0.13 0.00 -0.04 2.98 3.14 2ozwA13 TYR 93 HD2 0.06 0.11 -0.33 -0.04 7.15 6.95 2ozwA13 TYR 93 HE2 0.02 0.03 -0.06 -0.04 6.85 6.80 2ozwA13 SER 94 H -0.07 0.56 -0.05 -0.55 8.46 8.35 2ozwA13 SER 94 HA -0.40 0.12 0.77 -0.75 4.49 4.23 2ozwA13 SER 94 HB2 -0.51 0.03 0.10 -0.04 3.95 3.52 2ozwA13 SER 94 HB3 -0.09 0.28 0.09 -0.04 3.93 4.16 2ozwA13 MET 95 H 0.08 -0.01 0.21 -0.55 8.47 8.20 2ozwA13 MET 95 HA 0.09 0.25 0.77 -0.75 4.52 4.89 2ozwA13 MET 95 HB2 0.05 0.10 0.11 -0.04 2.15 2.37 2ozwA13 MET 95 HB3 0.10 0.01 0.13 -0.04 2.03 2.23 2ozwA13 MET 95 HG2 0.03 0.04 0.05 -0.04 2.63 2.72 2ozwA13 MET 95 HG3 0.00 -0.24 0.12 -0.04 2.56 2.40 2ozwA13 MET 95 HE3 -0.00 0.02 -0.01 -0.04 2.10 2.06 2ozwA13 ALA 96 H -0.10 -0.10 0.09 -0.55 8.40 7.74 2ozwA13 ALA 96 HA -0.26 0.21 0.38 -0.75 4.34 3.91 2ozwA13 ALA 96 HB3 -0.67 -0.00 0.08 -0.04 1.41 0.78 2ozwA13 TYR 97 H -0.11 -0.20 -0.25 -0.55 8.29 7.18 2ozwA13 TYR 97 HA -0.08 0.28 0.71 -0.75 4.56 4.72 2ozwA13 TYR 97 HB2 -0.14 -0.12 -0.11 -0.04 3.06 2.64 2ozwA13 TYR 97 HB3 -0.17 0.16 -0.05 -0.04 2.98 2.88 2ozwA13 TYR 97 HD2 -0.09 0.01 -0.10 -0.04 7.15 6.94 2ozwA13 TYR 97 HE2 0.03 -0.04 -0.05 -0.04 6.85 6.76 2ozwA13 GLY 98 H 0.00 -0.03 -0.28 -0.55 8.43 7.58 2ozwA13 GLY 98 HA2 0.02 0.16 0.37 -0.51 4.01 4.05 2ozwA13 GLY 98 HA3 -0.01 0.19 0.44 -0.51 4.01 4.12 2ozwA13 PRO 99 HA 0.15 0.19 0.90 -0.51 4.44 5.17 2ozwA13 PRO 99 HB2 0.12 0.05 0.11 -0.04 2.28 2.52 2ozwA13 PRO 99 HB3 0.27 0.14 0.29 -0.04 2.02 2.67 2ozwA13 PRO 99 HG2 0.02 0.04 0.17 -0.04 2.03 2.21 2ozwA13 PRO 99 HG3 0.05 0.03 0.14 -0.04 2.03 2.21 2ozwA13 PRO 99 HD2 -0.01 0.13 0.31 -0.04 3.68 4.07 2ozwA13 PRO 99 HD3 -0.00 0.10 0.24 -0.04 3.65 3.95 2ozwA13 ALA 100 H -0.22 0.28 0.13 -0.55 8.40 8.05 2ozwA13 ALA 100 HA -0.24 0.27 0.31 -0.75 4.34 3.93 2ozwA13 ALA 100 HB3 -0.37 -0.03 -0.30 -0.04 1.41 0.67 2ozwA13 GLN 101 H -0.27 0.17 -0.06 -0.55 8.47 7.77 2ozwA13 GLN 101 HA -0.40 0.18 0.65 -0.75 4.36 4.03 2ozwA13 GLN 101 HB2 -0.18 0.01 0.16 -0.04 2.15 2.10 2ozwA13 GLN 101 HB3 -0.21 -0.07 0.13 -0.04 2.02 1.83 2ozwA13 GLN 101 HG2 -0.14 0.03 0.02 -0.04 2.40 2.27 2ozwA13 GLN 101 HG3 -0.14 0.09 -0.00 -0.04 2.39 2.29 2ozwA13 GLN 101 HE21 -0.07 -0.04 0.00 -0.04 6.97 6.82 2ozwA13 GLN 101 HE22 -0.05 0.04 -0.00 -0.04 7.69 7.64 2ozwA13 HIS 102 H -0.86 0.60 -0.20 -0.55 8.41 7.41 2ozwA13 HIS 102 HA -0.30 0.01 0.11 -0.75 4.63 3.69 2ozwA13 HIS 102 HB2 -1.08 0.02 -0.05 -0.04 3.26 2.12 2ozwA13 HIS 102 HB3 -0.31 0.02 -0.09 -0.04 3.20 2.77 2ozwA13 HIS 102 HD2 0.07 -0.05 -0.24 -0.04 6.97 6.71 2ozwA13 HIS 102 HE1 0.09 0.26 0.09 -0.04 7.75 8.14 2ozwA13 ALA 103 H -1.01 0.10 -0.53 -0.55 8.40 6.41 2ozwA13 ALA 103 HA -0.26 0.08 0.40 -0.75 4.34 3.80 2ozwA13 ALA 103 HB3 -0.07 0.03 -0.02 -0.04 1.41 1.31 2ozwA13 ILE 104 H -0.24 0.50 -0.20 -0.55 8.25 7.76 2ozwA13 ILE 104 HA -0.06 0.10 0.47 -0.75 4.18 3.93 2ozwA13 ILE 104 HB -0.10 0.04 0.06 -0.04 1.89 1.84 2ozwA13 ILE 104 HG12 -0.07 0.03 -0.01 -0.04 1.49 1.40 2ozwA13 ILE 104 HG13 -0.13 -0.06 0.05 -0.04 1.21 1.03 2ozwA13 ILE 104 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.73 2ozwA13 ILE 104 HD13 -0.09 -0.00 0.00 -0.04 0.88 0.75 2ozwA13 SER 105 H -0.14 0.14 -0.29 -0.55 8.46 7.62 2ozwA13 SER 105 HA -0.07 0.04 0.18 -0.75 4.49 3.89 2ozwA13 SER 105 HB2 -0.18 0.13 -0.05 -0.04 3.95 3.81 2ozwA13 SER 105 HB3 -0.33 -0.00 -0.11 -0.04 3.93 3.45 2ozwA13 THR 106 H -0.09 0.46 -0.26 -0.55 8.28 7.84 2ozwA13 THR 106 HA 0.01 0.01 0.21 -0.75 4.39 3.87 2ozwA13 THR 106 HB 0.12 0.13 -0.12 -0.04 4.32 4.41 2ozwA13 THR 106 HG23 0.19 -0.01 -0.35 -0.04 1.22 1.00 2ozwA13 GLU 107 H 0.01 0.40 -0.18 -0.55 8.60 8.29 2ozwA13 GLU 107 HA 0.03 0.04 0.23 -0.75 4.29 3.84 2ozwA13 GLU 107 HB2 -0.00 0.08 0.14 -0.04 2.09 2.27 2ozwA13 GLU 107 HB3 0.01 -0.01 0.02 -0.04 1.99 1.98 2ozwA13 GLU 107 HG2 0.05 0.03 0.07 -0.04 2.34 2.46 2ozwA13 GLU 107 HG3 0.03 -0.02 0.02 -0.04 2.34 2.32 2ozwA13 LYS 108 H -0.02 0.58 -0.22 -0.55 8.42 8.22 2ozwA13 LYS 108 HA -0.02 0.04 0.39 -0.75 4.32 3.97 2ozwA13 LYS 108 HB2 -0.02 0.03 0.02 -0.04 1.87 1.85 2ozwA13 LYS 108 HB3 -0.02 -0.02 -0.11 -0.04 1.79 1.60 2ozwA13 LYS 108 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.36 2ozwA13 LYS 108 HG3 -0.02 0.06 -0.02 -0.04 1.46 1.44 2ozwA13 LYS 108 HD2 -0.02 -0.09 -0.23 -0.04 1.69 1.31 2ozwA13 LYS 108 HD3 -0.01 0.11 -0.10 -0.04 1.68 1.63 2ozwA13 LYS 108 HE2 -0.03 -0.07 -0.08 -0.04 2.99 2.77 2ozwA13 LYS 108 HE3 -0.02 -0.02 -0.23 -0.04 2.99 2.68 2ozwA13 ILE 109 H -0.01 0.67 -0.11 -0.55 8.25 8.25 2ozwA13 ILE 109 HA 0.02 -0.01 0.33 -0.75 4.18 3.76 2ozwA13 ILE 109 HB 0.02 0.09 0.02 -0.04 1.89 1.98 2ozwA13 ILE 109 HG12 0.03 -0.07 -0.10 -0.04 1.49 1.31 2ozwA13 ILE 109 HG13 -0.03 0.05 -0.01 -0.04 1.21 1.18 2ozwA13 ILE 109 HG23 0.17 -0.02 -0.15 -0.04 0.93 0.89 2ozwA13 ILE 109 HD13 -0.13 -0.04 -0.20 -0.04 0.88 0.47 2ozwA13 LYS 110 H 0.04 0.65 -0.20 -0.55 8.42 8.36 2ozwA13 LYS 110 HA 0.10 0.09 0.25 -0.75 4.32 4.01 2ozwA13 LYS 110 HB2 0.04 0.07 0.08 -0.04 1.87 2.02 2ozwA13 LYS 110 HB3 0.06 0.00 -0.01 -0.04 1.79 1.80 2ozwA13 LYS 110 HG2 0.08 -0.08 0.08 -0.04 1.46 1.49 2ozwA13 LYS 110 HG3 0.07 0.01 0.02 -0.04 1.46 1.53 2ozwA13 LYS 110 HD2 0.08 0.11 0.03 -0.04 1.69 1.87 2ozwA13 LYS 110 HD3 0.06 -0.05 -0.30 -0.04 1.68 1.35 2ozwA13 LYS 110 HE2 0.05 0.05 -0.00 -0.04 2.99 3.05 2ozwA13 LYS 110 HE3 0.06 -0.04 0.06 -0.04 2.99 3.03 2ozwA13 ALA 111 H 0.00 0.51 -0.19 -0.55 8.40 8.18 2ozwA13 ALA 111 HA -0.01 0.01 0.40 -0.75 4.34 3.98 2ozwA13 ALA 111 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.45 2ozwA13 LYS 112 H -0.10 0.50 -0.20 -0.55 8.42 8.07 2ozwA13 LYS 112 HA -0.26 -0.01 0.49 -0.75 4.32 3.78 2ozwA13 LYS 112 HB2 -0.24 -0.01 0.07 -0.04 1.87 1.66 2ozwA13 LYS 112 HB3 -0.47 0.08 0.10 -0.04 1.79 1.45 2ozwA13 LYS 112 HG2 -0.56 -0.09 -0.05 -0.04 1.46 0.72 2ozwA13 LYS 112 HG3 -1.57 0.00 -0.07 -0.04 1.46 -0.22 2ozwA13 LYS 112 HD2 -0.27 0.03 0.11 -0.04 1.69 1.52 2ozwA13 LYS 112 HD3 -0.19 -0.07 0.07 -0.04 1.68 1.45 2ozwA13 LYS 112 HE2 -0.08 -0.04 0.10 -0.04 2.99 2.93 2ozwA13 LYS 112 HE3 -0.08 0.19 0.08 -0.04 2.99 3.14 2ozwA13 TYR 113 H -0.01 0.54 -0.29 -0.55 8.29 7.98 2ozwA13 TYR 113 HA 0.09 0.10 0.80 -0.75 4.56 4.79 2ozwA13 TYR 113 HB2 0.09 0.05 0.07 -0.04 3.06 3.22 2ozwA13 TYR 113 HB3 0.22 -0.09 0.05 -0.04 2.98 3.12 2ozwA13 TYR 113 HD2 0.04 0.03 -0.05 -0.04 7.15 7.13 2ozwA13 TYR 113 HE2 0.00 -0.05 -0.07 -0.04 6.85 6.69 2ozwA13 PRO 114 HA 0.08 0.22 0.39 -0.51 4.44 4.62 2ozwA13 PRO 114 HB2 0.02 -0.05 0.06 -0.04 2.28 2.27 2ozwA13 PRO 114 HB3 0.03 0.07 0.12 -0.04 2.02 2.19 2ozwA13 PRO 114 HG2 0.04 -0.06 0.03 -0.04 2.03 1.99 2ozwA13 PRO 114 HG3 0.02 0.04 0.05 -0.04 2.03 2.09 2ozwA13 PRO 114 HD2 0.08 0.05 0.11 -0.04 3.68 3.87 2ozwA13 PRO 114 HD3 0.01 0.37 -0.30 -0.04 3.65 3.69 2ozwA13 ASP 115 H 0.11 0.07 -0.37 -0.55 8.40 7.65 2ozwA13 ASP 115 HA -0.10 0.06 0.56 -0.75 4.63 4.40 2ozwA13 ASP 115 HB2 -0.04 -0.02 0.08 -0.04 2.71 2.68 2ozwA13 ASP 115 HB3 -0.13 -0.00 -0.01 -0.04 2.70 2.51 2ozwA13 TYR 116 H 0.17 0.44 -0.33 -0.55 8.29 8.01 2ozwA13 TYR 116 HA 0.03 0.12 0.74 -0.75 4.56 4.70 2ozwA13 TYR 116 HB2 0.07 0.10 0.00 -0.04 3.06 3.19 2ozwA13 TYR 116 HB3 0.03 -0.09 0.15 -0.04 2.98 3.03 2ozwA13 TYR 116 HD2 0.04 0.02 -0.05 -0.04 7.15 7.11 2ozwA13 TYR 116 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 2ozwA13 GLU 117 H 0.20 0.22 0.25 -0.55 8.60 8.73 2ozwA13 GLU 117 HA 0.11 0.18 0.67 -0.75 4.29 4.49 2ozwA13 GLU 117 HB2 0.07 0.13 -0.07 -0.04 2.09 2.18 2ozwA13 GLU 117 HB3 0.08 -0.02 0.01 -0.04 1.99 2.02 2ozwA13 GLU 117 HG2 0.07 -0.02 -0.16 -0.04 2.34 2.20 2ozwA13 GLU 117 HG3 0.07 -0.01 0.12 -0.04 2.34 2.48 2ozwA13 VAL 118 H 0.09 0.30 0.18 -0.55 8.24 8.26 2ozwA13 VAL 118 HA 0.09 0.28 0.83 -0.75 4.13 4.57 2ozwA13 VAL 118 HB 0.07 -0.00 -0.03 -0.04 2.12 2.12 2ozwA13 VAL 118 HG13 0.02 -0.00 -0.24 -0.04 0.97 0.70 2ozwA13 VAL 118 HG23 0.08 0.00 -0.36 -0.04 0.95 0.63 2ozwA13 THR 119 H 0.15 0.55 0.26 -0.55 8.28 8.69 2ozwA13 THR 119 HA 0.15 0.15 0.76 -0.75 4.39 4.69 2ozwA13 THR 119 HB 0.15 -0.02 0.10 -0.04 4.32 4.50 2ozwA13 THR 119 HG23 0.08 0.01 -0.16 -0.04 1.22 1.11 2ozwA13 TRP 120 H -0.01 0.31 0.21 -0.55 7.97 7.94 2ozwA13 TRP 120 HA -0.69 0.15 0.71 -0.75 4.62 4.04 2ozwA13 TRP 120 HB2 -0.12 0.08 0.04 -0.04 3.23 3.18 2ozwA13 TRP 120 HB3 -0.11 0.04 -0.18 -0.04 3.23 2.94 2ozwA13 TRP 120 HD1 -0.00 0.03 -0.15 -0.04 7.22 7.06 2ozwA13 TRP 120 HE1 0.02 0.05 -0.04 -0.04 10.20 10.19 2ozwA13 TRP 120 HE3 0.08 0.03 -0.16 -0.04 7.59 7.50 2ozwA13 TRP 120 HZ2 0.03 0.05 -0.02 -0.04 7.44 7.46 2ozwA13 TRP 120 HZ3 0.12 0.04 0.02 -0.04 7.13 7.26 2ozwA13 TRP 120 HH2 0.05 0.07 -0.00 -0.04 7.19 7.26 2ozwA13 ALA 121 H 0.02 0.51 0.19 -0.55 8.40 8.58 2ozwA13 ALA 121 HA -0.32 0.07 0.47 -0.75 4.34 3.82 2ozwA13 ALA 121 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 2ozwA13 ASN 122 H 0.15 0.21 0.14 -0.55 8.53 8.49 2ozwA13 ASN 122 HA 0.31 0.04 0.44 -0.75 4.76 4.79 2ozwA13 ASN 122 HB2 0.58 -0.04 0.15 -0.04 2.88 3.54 2ozwA13 ASN 122 HB3 0.28 0.06 0.06 -0.04 2.79 3.15 2ozwA13 ASN 122 HD21 0.34 -0.01 0.27 -0.04 7.03 7.59 2ozwA13 ASN 122 HD22 0.39 0.50 0.21 -0.04 7.74 8.79 2ozwA13 ASP 123 H 0.10 -0.01 -0.51 -0.55 8.40 7.43 2ozwA13 ASP 123 HA 0.13 0.09 0.40 -0.75 4.63 4.49 2ozwA13 ASP 123 HB2 0.04 -0.02 0.06 -0.04 2.71 2.75 2ozwA13 ASP 123 HB3 0.02 -0.02 0.01 -0.04 2.70 2.67 2ozwA13 GLY 124 H 0.08 0.13 -0.19 -0.55 8.43 7.90 2ozwA13 GLY 124 HA2 -0.08 0.08 0.42 -0.51 4.01 3.92 2ozwA13 GLY 124 HA3 -0.30 -0.00 0.21 -0.51 4.01 3.41 2ozwA13 TYR 125 H -0.18 0.28 0.04 -0.55 8.29 7.88 2ozwA13 TYR 125 HA 0.05 0.04 0.38 -0.75 4.56 4.27 2ozwA13 TYR 125 HB2 -0.16 -0.01 0.07 -0.04 3.06 2.91 2ozwA13 TYR 125 HB3 0.15 0.19 -0.16 -0.04 2.98 3.11 2ozwA13 TYR 125 HD2 0.06 0.10 -0.05 -0.04 7.15 7.22 2ozwA13 TYR 125 HE2 0.04 0.01 0.01 -0.04 6.85 6.87