============================================================================= 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 -4.795 3.613 -7.870 -99.200 -91.000 TYR 22 0.840 2.333 2.852 -3.513 -99.200 -91.000 HIS 28 0.900 5.961 -1.934 13.360 -99.200 -91.000 TYR 47 0.840 -7.948 2.743 -1.395 -99.200 -91.000 TRP 49 1.040 -11.031 6.791 -1.769 -99.200 -91.000 TRP6 49 1.020 -9.459 6.530 0.025 -99.200 -91.000 TYR 52 0.840 -5.287 15.527 0.237 -99.200 -91.000 HIS 53 0.900 1.682 10.452 -2.284 -99.200 -91.000 TYR 57 0.840 0.943 7.955 8.059 -99.200 -91.000 HIS 81 0.900 0.986 1.544 -17.445 -99.200 -91.000 HIS 89 0.900 6.178 1.270 -14.316 -99.200 -91.000 TYR 91 0.840 4.686 7.347 -12.676 -99.200 -91.000 TYR 93 0.840 8.832 12.797 -6.318 -99.200 -91.000 TYR 97 0.840 3.456 11.307 5.144 -99.200 -91.000 HIS 102 0.900 7.734 3.352 -5.056 -99.200 -91.000 TYR 113 0.840 -4.810 -7.367 -8.348 -99.200 -91.000 TYR 116 0.840 -2.594 -7.286 -15.835 -99.200 -91.000 TRP 120 1.040 10.392 -0.780 -8.323 -99.200 -91.000 TRP6 120 1.020 11.972 0.995 -7.967 -99.200 -91.000 TYR 125 0.840 3.935 13.290 -8.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ozwA5 MET 1 HA -0.00 -0.05 0.21 -0.75 4.52 3.92 2ozwA5 MET 1 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.14 2ozwA5 MET 1 HB3 -0.00 -0.03 -0.01 -0.04 2.03 1.95 2ozwA5 MET 1 HG2 -0.00 -0.01 0.01 -0.04 2.63 2.59 2ozwA5 MET 1 HG3 -0.00 0.06 -0.06 -0.04 2.56 2.52 2ozwA5 MET 1 HE3 -0.00 -0.01 0.04 -0.04 2.10 2.09 2ozwA5 ALA 2 H -0.00 0.25 0.18 -0.55 8.40 8.28 2ozwA5 ALA 2 HA -0.00 0.14 0.66 -0.75 4.34 4.38 2ozwA5 ALA 2 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.31 2ozwA5 VAL 3 H 0.00 0.25 0.11 -0.55 8.24 8.05 2ozwA5 VAL 3 HA 0.00 0.13 0.88 -0.75 4.13 4.39 2ozwA5 VAL 3 HB 0.00 -0.02 0.09 -0.04 2.12 2.15 2ozwA5 VAL 3 HG13 0.00 0.04 -0.12 -0.04 0.97 0.86 2ozwA5 VAL 3 HG23 0.00 0.03 -0.22 -0.04 0.95 0.72 2ozwA5 ALA 4 H 0.00 0.16 0.16 -0.55 8.40 8.18 2ozwA5 ALA 4 HA 0.00 0.13 0.59 -0.75 4.34 4.31 2ozwA5 ALA 4 HB3 0.00 0.00 0.06 -0.04 1.41 1.43 2ozwA5 ASP 5 H 0.00 0.32 0.16 -0.55 8.40 8.34 2ozwA5 ASP 5 HA 0.01 0.10 0.42 -0.75 4.63 4.40 2ozwA5 ASP 5 HB2 0.00 0.21 -0.01 -0.04 2.71 2.87 2ozwA5 ASP 5 HB3 0.00 -0.01 0.01 -0.04 2.70 2.66 2ozwA5 LEU 6 H 0.01 0.19 0.06 -0.55 8.37 8.08 2ozwA5 LEU 6 HA 0.00 0.09 0.20 -0.75 4.35 3.89 2ozwA5 LEU 6 HB2 0.00 -0.00 -0.02 -0.04 1.64 1.58 2ozwA5 LEU 6 HB3 -0.00 0.08 -0.12 -0.04 1.64 1.56 2ozwA5 LEU 6 HG 0.01 -0.05 -0.10 -0.04 1.64 1.46 2ozwA5 LEU 6 HD13 0.01 0.01 -0.41 -0.04 0.93 0.50 2ozwA5 LEU 6 HD23 0.00 0.02 -0.35 -0.04 0.89 0.51 2ozwA5 ALA 7 H 0.00 0.02 -0.30 -0.55 8.40 7.57 2ozwA5 ALA 7 HA -0.00 0.13 0.38 -0.75 4.34 4.10 2ozwA5 ALA 7 HB3 -0.00 0.01 0.02 -0.04 1.41 1.39 2ozwA5 LEU 8 H 0.00 0.25 -0.32 -0.55 8.37 7.75 2ozwA5 LEU 8 HA -0.00 0.10 0.47 -0.75 4.35 4.17 2ozwA5 LEU 8 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 2ozwA5 LEU 8 HB3 0.00 0.01 0.05 -0.04 1.64 1.66 2ozwA5 LEU 8 HG 0.00 -0.12 -0.02 -0.04 1.64 1.46 2ozwA5 LEU 8 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 2ozwA5 LEU 8 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.81 2ozwA5 ILE 9 H 0.00 0.14 -0.31 -0.55 8.25 7.53 2ozwA5 ILE 9 HA 0.01 0.03 0.30 -0.75 4.18 3.76 2ozwA5 ILE 9 HB -0.00 0.10 -0.03 -0.04 1.89 1.92 2ozwA5 ILE 9 HG12 0.01 -0.03 -0.09 -0.04 1.49 1.34 2ozwA5 ILE 9 HG13 0.00 0.05 -0.06 -0.04 1.21 1.16 2ozwA5 ILE 9 HG23 0.01 0.03 -0.19 -0.04 0.93 0.74 2ozwA5 ILE 9 HD13 0.00 -0.03 -0.16 -0.04 0.88 0.65 2ozwA5 PRO 10 HA -0.00 0.03 0.43 -0.51 4.44 4.39 2ozwA5 PRO 10 HB2 0.03 -0.05 0.01 -0.04 2.28 2.22 2ozwA5 PRO 10 HB3 0.01 0.08 0.04 -0.04 2.02 2.12 2ozwA5 PRO 10 HG2 0.03 -0.02 0.06 -0.04 2.03 2.06 2ozwA5 PRO 10 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 2ozwA5 PRO 10 HD2 0.02 0.01 0.15 -0.04 3.68 3.82 2ozwA5 PRO 10 HD3 0.01 0.25 0.24 -0.04 3.65 4.11 2ozwA5 ASP 11 H -0.02 0.16 0.23 -0.55 8.40 8.22 2ozwA5 ASP 11 HA -0.01 0.13 0.39 -0.75 4.63 4.38 2ozwA5 ASP 11 HB2 -0.02 0.10 0.17 -0.04 2.71 2.91 2ozwA5 ASP 11 HB3 -0.04 -0.00 0.12 -0.04 2.70 2.74 2ozwA5 VAL 12 H -0.03 0.23 -0.03 -0.55 8.24 7.86 2ozwA5 VAL 12 HA -0.01 0.18 0.70 -0.75 4.13 4.26 2ozwA5 VAL 12 HB -0.10 0.02 0.01 -0.04 2.12 2.01 2ozwA5 VAL 12 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.77 2ozwA5 VAL 12 HG23 -0.03 -0.00 -0.36 -0.04 0.95 0.52 2ozwA5 ASP 13 H -0.02 0.57 0.12 -0.55 8.40 8.52 2ozwA5 ASP 13 HA 0.02 0.09 0.48 -0.75 4.63 4.46 2ozwA5 ASP 13 HB2 0.06 0.10 0.03 -0.04 2.71 2.86 2ozwA5 ASP 13 HB3 0.11 -0.03 0.09 -0.04 2.70 2.83 2ozwA5 ILE 14 H -0.02 0.30 0.16 -0.55 8.25 8.15 2ozwA5 ILE 14 HA -0.83 0.12 0.92 -0.75 4.18 3.64 2ozwA5 ILE 14 HB -0.17 0.07 0.10 -0.04 1.89 1.85 2ozwA5 ILE 14 HG12 0.09 -0.08 -0.08 -0.04 1.49 1.39 2ozwA5 ILE 14 HG13 0.07 0.16 -0.11 -0.04 1.21 1.29 2ozwA5 ILE 14 HG23 -0.11 -0.06 -0.27 -0.04 0.93 0.45 2ozwA5 ILE 14 HD13 0.17 -0.01 -0.10 -0.04 0.88 0.91 2ozwA5 ASP 15 H -1.01 0.41 0.35 -0.55 8.40 7.61 2ozwA5 ASP 15 HA -0.11 0.15 0.70 -0.75 4.63 4.62 2ozwA5 ASP 15 HB2 -0.38 -0.04 0.29 -0.04 2.71 2.54 2ozwA5 ASP 15 HB3 -0.87 0.05 0.14 -0.04 2.70 1.98 2ozwA5 SER 16 H -0.01 -0.10 0.22 -0.55 8.46 8.03 2ozwA5 SER 16 HA 0.19 0.23 0.62 -0.75 4.49 4.78 2ozwA5 SER 16 HB2 0.00 -0.01 -0.03 -0.04 3.95 3.88 2ozwA5 SER 16 HB3 -0.02 -0.05 0.13 -0.04 3.93 3.96 2ozwA5 ASP 17 H 0.07 -0.12 0.17 -0.55 8.40 7.97 2ozwA5 ASP 17 HA 0.04 0.10 0.32 -0.75 4.63 4.34 2ozwA5 ASP 17 HB2 0.04 -0.03 0.14 -0.04 2.71 2.82 2ozwA5 ASP 17 HB3 0.07 -0.04 0.09 -0.04 2.70 2.78 2ozwA5 GLY 18 H 0.19 0.15 -0.29 -0.55 8.43 7.93 2ozwA5 GLY 18 HA2 0.04 0.08 0.33 -0.51 4.01 3.94 2ozwA5 GLY 18 HA3 0.06 0.04 0.27 -0.51 4.01 3.87 2ozwA5 VAL 19 H 0.00 0.08 0.12 -0.55 8.24 7.90 2ozwA5 VAL 19 HA -0.28 0.32 0.74 -0.75 4.13 4.15 2ozwA5 VAL 19 HB -0.00 -0.03 0.09 -0.04 2.12 2.14 2ozwA5 VAL 19 HG13 -0.03 0.02 -0.10 -0.04 0.97 0.82 2ozwA5 VAL 19 HG23 -0.04 -0.02 0.08 -0.04 0.95 0.92 2ozwA5 PHE 20 H -0.55 0.57 0.33 -0.55 8.34 8.15 2ozwA5 PHE 20 HA -0.06 0.10 0.42 -0.75 4.62 4.32 2ozwA5 PHE 20 HB2 -0.16 0.09 -0.33 -0.04 3.15 2.70 2ozwA5 PHE 20 HB3 -0.09 0.01 -0.25 -0.04 3.06 2.68 2ozwA5 PHE 20 HD2 -0.10 0.09 -0.48 -0.04 7.28 6.75 2ozwA5 PHE 20 HE2 -0.11 -0.02 -0.31 -0.04 7.38 6.90 2ozwA5 PHE 20 HZ -0.11 0.13 -0.10 -0.04 7.32 7.20 2ozwA5 LYS 21 H 0.03 0.26 0.13 -0.55 8.42 8.29 2ozwA5 LYS 21 HA -0.04 0.14 0.83 -0.75 4.32 4.49 2ozwA5 LYS 21 HB2 -0.27 0.08 -0.01 -0.04 1.87 1.62 2ozwA5 LYS 21 HB3 -0.78 -0.03 0.07 -0.04 1.79 1.01 2ozwA5 LYS 21 HG2 -0.10 0.10 0.05 -0.04 1.46 1.47 2ozwA5 LYS 21 HG3 -0.31 -0.11 -0.22 -0.04 1.46 0.79 2ozwA5 LYS 21 HD2 -0.14 0.01 -0.02 -0.04 1.69 1.51 2ozwA5 LYS 21 HD3 -0.05 -0.08 -0.10 -0.04 1.68 1.40 2ozwA5 LYS 21 HE2 0.20 -0.07 0.05 -0.04 2.99 3.12 2ozwA5 LYS 21 HE3 0.21 -0.03 -0.01 -0.04 2.99 3.12 2ozwA5 TYR 22 H 0.06 0.70 0.40 -0.55 8.29 8.89 2ozwA5 TYR 22 HA -0.03 0.13 0.98 -0.75 4.56 4.90 2ozwA5 TYR 22 HB2 0.02 0.08 -0.12 -0.04 3.06 3.00 2ozwA5 TYR 22 HB3 0.08 0.00 -0.31 -0.04 2.98 2.71 2ozwA5 TYR 22 HD2 0.02 0.06 -0.31 -0.04 7.15 6.87 2ozwA5 TYR 22 HE2 0.11 0.02 -0.31 -0.04 6.85 6.64 2ozwA5 VAL 23 H -0.14 0.80 0.45 -0.55 8.24 8.80 2ozwA5 VAL 23 HA -0.56 0.06 1.04 -0.75 4.13 3.92 2ozwA5 VAL 23 HB -0.14 0.09 0.05 -0.04 2.12 2.08 2ozwA5 VAL 23 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 2ozwA5 VAL 23 HG23 0.01 -0.00 -0.11 -0.04 0.95 0.81 2ozwA5 LEU 24 H -0.23 0.68 0.34 -0.55 8.37 8.61 2ozwA5 LEU 24 HA 0.07 0.32 0.98 -0.75 4.35 4.97 2ozwA5 LEU 24 HB2 0.04 -0.07 -0.02 -0.04 1.64 1.55 2ozwA5 LEU 24 HB3 -0.10 -0.08 0.16 -0.04 1.64 1.57 2ozwA5 LEU 24 HG -0.07 -0.19 -0.04 -0.04 1.64 1.29 2ozwA5 LEU 24 HD13 -0.04 0.04 -0.16 -0.04 0.93 0.73 2ozwA5 LEU 24 HD23 0.08 0.03 -0.14 -0.04 0.89 0.82 2ozwA5 ILE 25 H 0.00 0.70 0.31 -0.55 8.25 8.72 2ozwA5 ILE 25 HA -0.03 0.13 1.11 -0.75 4.18 4.64 2ozwA5 ILE 25 HB 0.03 0.03 -0.01 -0.04 1.89 1.90 2ozwA5 ILE 25 HG12 0.07 -0.01 -0.16 -0.04 1.49 1.34 2ozwA5 ILE 25 HG13 0.00 -0.11 -0.48 -0.04 1.21 0.58 2ozwA5 ILE 25 HG23 0.04 -0.00 -0.27 -0.04 0.93 0.66 2ozwA5 ILE 25 HD13 0.14 -0.00 -0.16 -0.04 0.88 0.81 2ozwA5 ARG 26 H -0.05 0.70 0.45 -0.55 8.46 9.01 2ozwA5 ARG 26 HA -0.10 0.19 1.02 -0.75 4.34 4.69 2ozwA5 ARG 26 HB2 -0.08 -0.07 0.16 -0.04 1.90 1.87 2ozwA5 ARG 26 HB3 -0.09 -0.01 0.16 -0.04 1.80 1.81 2ozwA5 ARG 26 HG2 -0.67 0.00 -0.17 -0.04 1.67 0.79 2ozwA5 ARG 26 HG3 -0.22 0.16 0.19 -0.04 1.67 1.75 2ozwA5 ARG 26 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 2ozwA5 ARG 26 HD3 0.04 0.02 -0.04 -0.04 3.22 3.19 2ozwA5 VAL 27 H -0.21 0.75 0.41 -0.55 8.24 8.64 2ozwA5 VAL 27 HA -0.12 0.27 0.83 -0.75 4.13 4.35 2ozwA5 VAL 27 HB -0.06 -0.08 -0.14 -0.04 2.12 1.79 2ozwA5 VAL 27 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 2ozwA5 VAL 27 HG23 -0.03 0.02 -0.39 -0.04 0.95 0.51 2ozwA5 HIS 28 H 0.01 0.56 0.30 -0.55 8.41 8.74 2ozwA5 HIS 28 HA 0.01 0.18 0.98 -0.75 4.63 5.05 2ozwA5 HIS 28 HB2 0.01 -0.04 -0.02 -0.04 3.26 3.17 2ozwA5 HIS 28 HB3 0.01 0.11 -0.01 -0.04 3.20 3.26 2ozwA5 HIS 28 HD2 0.02 0.01 -0.41 -0.04 6.97 6.55 2ozwA5 HIS 28 HE1 0.00 -0.02 -0.10 -0.04 7.75 7.59 2ozwA5 SER 29 H 0.09 0.69 0.12 -0.55 8.46 8.81 2ozwA5 SER 29 HA 0.04 -0.10 0.38 -0.75 4.49 4.06 2ozwA5 SER 29 HB2 0.04 0.10 -0.14 -0.04 3.95 3.90 2ozwA5 SER 29 HB3 0.02 0.06 -0.17 -0.04 3.93 3.81 2ozwA5 ALA 30 H 0.04 0.10 0.28 -0.55 8.40 8.27 2ozwA5 ALA 30 HA 0.02 0.22 0.36 -0.75 4.34 4.18 2ozwA5 ALA 30 HB3 0.03 0.01 -0.00 -0.04 1.41 1.40 2ozwA5 PRO 31 HA 0.01 0.09 0.32 -0.51 4.44 4.35 2ozwA5 PRO 31 HB2 0.01 0.05 0.03 -0.04 2.28 2.32 2ozwA5 PRO 31 HB3 0.01 -0.08 0.11 -0.04 2.02 2.01 2ozwA5 PRO 31 HG2 0.01 0.07 -0.14 -0.04 2.03 1.93 2ozwA5 PRO 31 HG3 0.01 -0.04 -0.17 -0.04 2.03 1.79 2ozwA5 PRO 31 HD2 0.02 0.13 0.06 -0.04 3.68 3.85 2ozwA5 PRO 31 HD3 0.02 -0.07 0.15 -0.04 3.65 3.71 2ozwA5 ARG 32 H 0.00 0.76 0.58 -0.55 8.46 9.25 2ozwA5 ARG 32 HA 0.00 0.13 0.38 -0.75 4.34 4.10 2ozwA5 ARG 32 HB2 0.00 -0.00 0.11 -0.04 1.90 1.97 2ozwA5 ARG 32 HB3 0.00 -0.01 0.05 -0.04 1.80 1.79 2ozwA5 ARG 32 HG2 0.00 -0.03 0.02 -0.04 1.67 1.62 2ozwA5 ARG 32 HG3 0.00 -0.01 0.13 -0.04 1.67 1.74 2ozwA5 ARG 32 HD2 -0.00 -0.06 0.06 -0.04 3.22 3.18 2ozwA5 ARG 32 HD3 -0.00 0.02 0.08 -0.04 3.22 3.28 2ozwA5 SER 33 H 0.01 0.37 -0.35 -0.55 8.46 7.94 2ozwA5 SER 33 HA 0.01 0.10 0.29 -0.75 4.49 4.13 2ozwA5 SER 33 HB2 0.00 0.08 0.08 -0.04 3.95 4.07 2ozwA5 SER 33 HB3 0.00 -0.06 0.20 -0.04 3.93 4.04 2ozwA5 GLY 34 H 0.01 0.36 -0.29 -0.55 8.43 7.96 2ozwA5 GLY 34 HA2 0.00 0.10 0.63 -0.51 4.01 4.23 2ozwA5 GLY 34 HA3 0.00 0.00 0.12 -0.51 4.01 3.63 2ozwA5 ALA 35 H 0.01 0.26 0.03 -0.55 8.40 8.15 2ozwA5 ALA 35 HA 0.01 0.05 0.48 -0.75 4.34 4.12 2ozwA5 ALA 35 HB3 0.01 -0.04 0.02 -0.04 1.41 1.36 2ozwA5 PRO 36 HA 0.00 0.17 0.40 -0.51 4.44 4.50 2ozwA5 PRO 36 HB2 0.00 -0.03 0.01 -0.04 2.28 2.23 2ozwA5 PRO 36 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 2ozwA5 PRO 36 HG2 0.01 -0.05 0.05 -0.04 2.03 2.00 2ozwA5 PRO 36 HG3 0.00 0.04 0.08 -0.04 2.03 2.10 2ozwA5 PRO 36 HD2 0.01 -0.00 0.24 -0.04 3.68 3.88 2ozwA5 PRO 36 HD3 0.00 0.24 0.24 -0.04 3.65 4.09 2ozwA5 ALA 37 H 0.01 0.00 -0.18 -0.55 8.40 7.69 2ozwA5 ALA 37 HA 0.01 0.06 0.47 -0.75 4.34 4.12 2ozwA5 ALA 37 HB3 0.01 -0.04 0.07 -0.04 1.41 1.41 2ozwA5 ALA 38 H 0.02 0.06 0.11 -0.55 8.40 8.03 2ozwA5 ALA 38 HA 0.02 0.27 0.71 -0.75 4.34 4.59 2ozwA5 ALA 38 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 2ozwA5 GLU 39 H 0.03 0.03 0.07 -0.55 8.60 8.18 2ozwA5 GLU 39 HA 0.03 0.20 0.75 -0.75 4.29 4.52 2ozwA5 GLU 39 HB2 0.02 -0.07 0.06 -0.04 2.09 2.06 2ozwA5 GLU 39 HB3 0.02 0.07 0.19 -0.04 1.99 2.23 2ozwA5 GLU 39 HG2 0.02 0.09 0.05 -0.04 2.34 2.45 2ozwA5 GLU 39 HG3 0.02 -0.15 0.06 -0.04 2.34 2.23 2ozwA5 SER 40 H 0.03 0.27 0.26 -0.55 8.46 8.47 2ozwA5 SER 40 HA 0.01 0.16 0.82 -0.75 4.49 4.73 2ozwA5 SER 40 HB2 0.04 -0.05 0.05 -0.04 3.95 3.95 2ozwA5 SER 40 HB3 -0.06 0.10 0.20 -0.04 3.93 4.13 2ozwA5 LYS 41 H -0.10 0.74 0.42 -0.55 8.42 8.93 2ozwA5 LYS 41 HA -0.03 0.10 0.68 -0.75 4.32 4.32 2ozwA5 LYS 41 HB2 -0.02 -0.02 -0.28 -0.04 1.87 1.51 2ozwA5 LYS 41 HB3 -0.03 -0.05 -0.12 -0.04 1.79 1.55 2ozwA5 LYS 41 HG2 -0.02 -0.08 0.17 -0.04 1.46 1.48 2ozwA5 LYS 41 HG3 -0.01 0.01 -0.05 -0.04 1.46 1.37 2ozwA5 LYS 41 HD2 -0.01 -0.06 -0.09 -0.04 1.69 1.49 2ozwA5 LYS 41 HD3 -0.02 -0.08 -0.28 -0.04 1.68 1.26 2ozwA5 LYS 41 HE2 -0.01 -0.04 -0.22 -0.04 2.99 2.68 2ozwA5 LYS 41 HE3 -0.01 0.15 0.04 -0.04 2.99 3.13 2ozwA5 GLU 42 H -0.03 0.32 0.24 -0.55 8.60 8.60 2ozwA5 GLU 42 HA -0.05 0.24 0.95 -0.75 4.29 4.68 2ozwA5 GLU 42 HB2 -0.03 -0.03 -0.00 -0.04 2.09 2.00 2ozwA5 GLU 42 HB3 -0.03 -0.01 0.00 -0.04 1.99 1.92 2ozwA5 GLU 42 HG2 -0.04 -0.09 -0.08 -0.04 2.34 2.08 2ozwA5 GLU 42 HG3 -0.06 0.04 0.02 -0.04 2.34 2.30 2ozwA5 ILE 43 H -0.01 0.57 0.36 -0.55 8.25 8.62 2ozwA5 ILE 43 HA 0.00 0.39 0.84 -0.75 4.18 4.66 2ozwA5 ILE 43 HB 0.02 0.07 -0.07 -0.04 1.89 1.87 2ozwA5 ILE 43 HG12 0.00 0.07 -0.09 -0.04 1.49 1.42 2ozwA5 ILE 43 HG13 0.03 -0.14 -0.16 -0.04 1.21 0.90 2ozwA5 ILE 43 HG23 0.00 0.00 -0.24 -0.04 0.93 0.65 2ozwA5 ILE 43 HD13 0.03 -0.01 -0.19 -0.04 0.88 0.67 2ozwA5 VAL 44 H 0.02 0.58 0.25 -0.55 8.24 8.55 2ozwA5 VAL 44 HA 0.15 0.17 0.97 -0.75 4.13 4.66 2ozwA5 VAL 44 HB 0.01 0.01 0.18 -0.04 2.12 2.28 2ozwA5 VAL 44 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.76 2ozwA5 VAL 44 HG23 0.01 0.00 -0.16 -0.04 0.95 0.77 2ozwA5 ARG 45 H 0.13 0.50 0.33 -0.55 8.46 8.86 2ozwA5 ARG 45 HA -0.18 0.42 0.86 -0.75 4.34 4.69 2ozwA5 ARG 45 HB2 0.08 -0.09 0.03 -0.04 1.90 1.88 2ozwA5 ARG 45 HB3 0.15 -0.02 0.06 -0.04 1.80 1.95 2ozwA5 ARG 45 HG2 0.07 -0.07 -0.43 -0.04 1.67 1.19 2ozwA5 ARG 45 HG3 0.14 -0.04 -0.10 -0.04 1.67 1.63 2ozwA5 ARG 45 HD2 0.21 -0.04 0.03 -0.04 3.22 3.38 2ozwA5 ARG 45 HD3 0.03 0.21 0.21 -0.04 3.22 3.63 2ozwA5 GLY 46 H -1.09 0.37 0.26 -0.55 8.43 7.43 2ozwA5 GLY 46 HA2 -0.26 0.00 0.64 -0.51 4.01 3.89 2ozwA5 GLY 46 HA3 -0.02 0.08 0.47 -0.51 4.01 4.04 2ozwA5 TYR 47 H -0.44 0.40 0.29 -0.55 8.29 7.99 2ozwA5 TYR 47 HA -1.14 0.07 0.85 -0.75 4.56 3.59 2ozwA5 TYR 47 HB2 -2.61 -0.08 -0.04 -0.04 3.06 0.29 2ozwA5 TYR 47 HB3 -1.25 -0.02 0.09 -0.04 2.98 1.76 2ozwA5 TYR 47 HD2 -0.78 -0.04 -0.09 -0.04 7.15 6.21 2ozwA5 TYR 47 HE2 0.01 0.03 -0.16 -0.04 6.85 6.70 2ozwA5 LYS 48 H -0.38 0.14 0.16 -0.55 8.42 7.78 2ozwA5 LYS 48 HA 0.01 0.15 0.32 -0.75 4.32 4.05 2ozwA5 LYS 48 HB2 0.01 -0.04 0.11 -0.04 1.87 1.91 2ozwA5 LYS 48 HB3 0.01 -0.01 0.08 -0.04 1.79 1.82 2ozwA5 LYS 48 HG2 0.06 0.02 -0.05 -0.04 1.46 1.44 2ozwA5 LYS 48 HG3 0.08 0.12 0.04 -0.04 1.46 1.66 2ozwA5 LYS 48 HD2 0.07 -0.06 -0.04 -0.04 1.69 1.62 2ozwA5 LYS 48 HD3 0.06 -0.01 -0.02 -0.04 1.68 1.67 2ozwA5 LYS 48 HE2 0.06 0.00 -0.02 -0.04 2.99 2.99 2ozwA5 LYS 48 HE3 0.06 0.04 -0.03 -0.04 2.99 3.02 2ozwA5 TRP 49 H -0.39 0.02 -0.23 -0.55 7.97 6.82 2ozwA5 TRP 49 HA -0.03 0.13 0.43 -0.75 4.62 4.40 2ozwA5 TRP 49 HB2 -0.08 0.04 0.03 -0.04 3.23 3.18 2ozwA5 TRP 49 HB3 -0.05 0.04 0.06 -0.04 3.23 3.24 2ozwA5 TRP 49 HD1 -0.09 0.02 0.01 -0.04 7.22 7.12 2ozwA5 TRP 49 HE1 -0.39 0.05 -0.03 -0.04 10.20 9.80 2ozwA5 TRP 49 HE3 -0.11 0.01 -0.38 -0.04 7.59 7.07 2ozwA5 TRP 49 HZ2 -1.36 0.06 -0.07 -0.04 7.44 6.03 2ozwA5 TRP 49 HZ3 -0.05 -0.04 -0.20 -0.04 7.13 6.79 2ozwA5 TRP 49 HH2 -0.20 0.03 -0.07 -0.04 7.19 6.90 2ozwA5 ALA 50 H -0.38 0.29 -0.36 -0.55 8.40 7.41 2ozwA5 ALA 50 HA -0.05 0.05 0.72 -0.75 4.34 4.30 2ozwA5 ALA 50 HB3 -0.11 0.02 0.14 -0.04 1.41 1.42 2ozwA5 GLU 51 H -0.18 0.43 0.05 -0.55 8.60 8.36 2ozwA5 GLU 51 HA 0.00 0.11 0.51 -0.75 4.29 4.16 2ozwA5 GLU 51 HB2 0.06 -0.02 0.14 -0.04 2.09 2.23 2ozwA5 GLU 51 HB3 0.17 -0.02 0.10 -0.04 1.99 2.20 2ozwA5 GLU 51 HG2 0.05 0.14 0.04 -0.04 2.34 2.52 2ozwA5 GLU 51 HG3 0.10 -0.01 0.07 -0.04 2.34 2.46 2ozwA5 TYR 52 H -0.44 0.10 -0.28 -0.55 8.29 7.13 2ozwA5 TYR 52 HA 0.05 0.22 0.78 -0.75 4.56 4.86 2ozwA5 TYR 52 HB2 0.14 -0.16 0.06 -0.04 3.06 3.05 2ozwA5 TYR 52 HB3 0.10 0.16 0.02 -0.04 2.98 3.22 2ozwA5 TYR 52 HD2 0.10 -0.04 -0.17 -0.04 7.15 7.00 2ozwA5 TYR 52 HE2 0.08 0.07 -0.01 -0.04 6.85 6.95 2ozwA5 HIS 53 H 0.40 0.14 0.19 -0.55 8.41 8.60 2ozwA5 HIS 53 HA 0.08 0.17 0.27 -0.75 4.63 4.40 2ozwA5 HIS 53 HB2 0.26 -0.11 0.15 -0.04 3.26 3.52 2ozwA5 HIS 53 HB3 0.09 0.08 0.03 -0.04 3.20 3.35 2ozwA5 HIS 53 HD2 -0.12 0.17 0.08 -0.04 6.97 7.05 2ozwA5 HIS 53 HE1 -0.01 0.10 -0.03 -0.04 7.75 7.76 2ozwA5 ALA 54 H 0.46 0.04 -0.04 -0.55 8.40 8.31 2ozwA5 ALA 54 HA 0.46 0.10 0.41 -0.75 4.34 4.55 2ozwA5 ALA 54 HB3 0.40 0.04 0.04 -0.04 1.41 1.85 2ozwA5 ASP 55 H 0.24 0.23 -0.59 -0.55 8.40 7.73 2ozwA5 ASP 55 HA 0.17 0.11 0.32 -0.75 4.63 4.48 2ozwA5 ASP 55 HB2 -0.51 -0.04 0.11 -0.04 2.71 2.22 2ozwA5 ASP 55 HB3 -0.04 0.01 0.15 -0.04 2.70 2.78 2ozwA5 ILE 56 H 0.13 0.23 -0.05 -0.55 8.25 8.01 2ozwA5 ILE 56 HA 0.32 0.06 0.47 -0.75 4.18 4.28 2ozwA5 ILE 56 HB 0.12 0.04 -0.10 -0.04 1.89 1.91 2ozwA5 ILE 56 HG12 0.02 0.00 0.11 -0.04 1.49 1.57 2ozwA5 ILE 56 HG13 0.06 0.08 0.03 -0.04 1.21 1.34 2ozwA5 ILE 56 HG23 0.14 -0.01 -0.05 -0.04 0.93 0.97 2ozwA5 ILE 56 HD13 -0.09 0.01 -0.11 -0.04 0.88 0.64 2ozwA5 TYR 57 H 0.19 0.47 -0.20 -0.55 8.29 8.20 2ozwA5 TYR 57 HA -0.05 0.02 0.33 -0.75 4.56 4.11 2ozwA5 TYR 57 HB2 -0.29 -0.02 0.02 -0.04 3.06 2.74 2ozwA5 TYR 57 HB3 -0.12 0.01 0.11 -0.04 2.98 2.94 2ozwA5 TYR 57 HD2 -0.12 -0.02 -0.03 -0.04 7.15 6.94 2ozwA5 TYR 57 HE2 -0.02 0.02 -0.08 -0.04 6.85 6.72 2ozwA5 ASP 58 H 0.07 0.58 -0.15 -0.55 8.40 8.35 2ozwA5 ASP 58 HA -0.25 0.04 0.32 -0.75 4.63 3.98 2ozwA5 ASP 58 HB2 0.04 -0.01 0.11 -0.04 2.71 2.81 2ozwA5 ASP 58 HB3 0.05 0.07 0.16 -0.04 2.70 2.94 2ozwA5 LYS 59 H 0.05 0.51 -0.10 -0.55 8.42 8.32 2ozwA5 LYS 59 HA -0.04 0.04 0.36 -0.75 4.32 3.93 2ozwA5 LYS 59 HB2 -0.02 0.01 0.09 -0.04 1.87 1.91 2ozwA5 LYS 59 HB3 0.17 0.00 0.16 -0.04 1.79 2.08 2ozwA5 LYS 59 HG2 0.11 -0.01 -0.15 -0.04 1.46 1.36 2ozwA5 LYS 59 HG3 -0.06 -0.01 -0.07 -0.04 1.46 1.28 2ozwA5 LYS 59 HD2 -0.36 0.02 -0.03 -0.04 1.69 1.28 2ozwA5 LYS 59 HD3 -0.60 -0.05 -0.06 -0.04 1.68 0.92 2ozwA5 LYS 59 HE2 -0.22 -0.01 -0.07 -0.04 2.99 2.65 2ozwA5 LYS 59 HE3 -0.27 0.03 -0.05 -0.04 2.99 2.66 2ozwA5 VAL 60 H 0.07 0.68 -0.07 -0.55 8.24 8.37 2ozwA5 VAL 60 HA 0.05 0.03 0.33 -0.75 4.13 3.79 2ozwA5 VAL 60 HB 0.08 0.08 0.07 -0.04 2.12 2.31 2ozwA5 VAL 60 HG13 0.07 -0.00 -0.15 -0.04 0.97 0.84 2ozwA5 VAL 60 HG23 0.21 -0.02 -0.01 -0.04 0.95 1.09 2ozwA5 SER 61 H -0.12 0.59 -0.07 -0.55 8.46 8.31 2ozwA5 SER 61 HA -0.05 -0.01 0.33 -0.75 4.49 4.00 2ozwA5 SER 61 HB2 -0.43 0.13 0.08 -0.04 3.95 3.68 2ozwA5 SER 61 HB3 -0.19 -0.01 0.01 -0.04 3.93 3.70 2ozwA5 GLY 62 H -0.09 0.47 -0.40 -0.55 8.43 7.86 2ozwA5 GLY 62 HA2 -0.05 0.01 0.44 -0.51 4.01 3.90 2ozwA5 GLY 62 HA3 -0.05 0.09 0.30 -0.51 4.01 3.84 2ozwA5 ASP 63 H -0.03 0.58 -0.03 -0.55 8.40 8.38 2ozwA5 ASP 63 HA -0.02 0.01 0.40 -0.75 4.63 4.27 2ozwA5 ASP 63 HB2 -0.01 -0.00 0.10 -0.04 2.71 2.76 2ozwA5 ASP 63 HB3 0.01 0.07 0.16 -0.04 2.70 2.90 2ozwA5 MET 64 H -0.01 0.70 -0.10 -0.55 8.47 8.51 2ozwA5 MET 64 HA 0.00 -0.06 0.35 -0.75 4.52 4.06 2ozwA5 MET 64 HB2 -0.01 0.11 0.04 -0.04 2.15 2.25 2ozwA5 MET 64 HB3 0.01 -0.07 -0.18 -0.04 2.03 1.75 2ozwA5 MET 64 HG2 0.01 0.17 -0.06 -0.04 2.63 2.70 2ozwA5 MET 64 HG3 0.01 -0.06 -0.21 -0.04 2.56 2.26 2ozwA5 MET 64 HE3 0.02 -0.01 -0.16 -0.04 2.10 1.91 2ozwA5 GLN 65 H -0.02 0.63 -0.15 -0.55 8.47 8.39 2ozwA5 GLN 65 HA 0.00 0.17 0.21 -0.75 4.36 3.99 2ozwA5 GLN 65 HB2 -0.03 0.09 0.19 -0.04 2.15 2.36 2ozwA5 GLN 65 HB3 -0.01 -0.07 0.03 -0.04 2.02 1.93 2ozwA5 GLN 65 HG2 -0.01 0.02 0.09 -0.04 2.40 2.46 2ozwA5 GLN 65 HG3 -0.03 -0.11 0.01 -0.04 2.39 2.22 2ozwA5 GLN 65 HE21 0.02 0.57 -0.20 -0.04 6.97 7.32 2ozwA5 GLN 65 HE22 0.02 -0.06 -0.07 -0.04 7.69 7.53 2ozwA5 LYS 66 H -0.01 0.50 -0.25 -0.55 8.42 8.11 2ozwA5 LYS 66 HA -0.01 0.05 0.59 -0.75 4.32 4.20 2ozwA5 LYS 66 HB2 -0.02 0.08 0.18 -0.04 1.87 2.07 2ozwA5 LYS 66 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.71 2ozwA5 LYS 66 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 2ozwA5 LYS 66 HG3 -0.02 0.11 0.01 -0.04 1.46 1.52 2ozwA5 LYS 66 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 2ozwA5 LYS 66 HD3 -0.03 -0.05 -0.04 -0.04 1.68 1.52 2ozwA5 LYS 66 HE2 -0.03 -0.01 -0.35 -0.04 2.99 2.56 2ozwA5 LYS 66 HE3 -0.03 0.00 -0.10 -0.04 2.99 2.83 2ozwA5 GLN 67 H -0.00 0.52 -0.09 -0.55 8.47 8.36 2ozwA5 GLN 67 HA -0.00 0.06 0.64 -0.75 4.36 4.31 2ozwA5 GLN 67 HB2 0.00 0.10 0.18 -0.04 2.15 2.39 2ozwA5 GLN 67 HB3 0.00 -0.20 0.11 -0.04 2.02 1.89 2ozwA5 GLN 67 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.35 2ozwA5 GLN 67 HG3 -0.00 0.23 0.04 -0.04 2.39 2.61 2ozwA5 GLN 67 HE21 0.00 0.02 -0.05 -0.04 6.97 6.91 2ozwA5 GLN 67 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.59 2ozwA5 GLY 68 H 0.00 0.47 -0.24 -0.55 8.43 8.12 2ozwA5 GLY 68 HA2 0.00 0.21 0.30 -0.51 4.01 4.02 2ozwA5 GLY 68 HA3 0.01 -0.19 0.80 -0.51 4.01 4.12 2ozwA5 CYS 69 H 0.01 0.16 -0.10 -0.55 8.50 8.02 2ozwA5 CYS 69 HA 0.03 -0.07 0.22 -0.75 4.58 4.01 2ozwA5 CYS 69 HB2 0.01 0.01 -0.03 -0.04 2.97 2.92 2ozwA5 CYS 69 HB3 0.02 0.01 -0.09 -0.04 2.97 2.87 2ozwA5 ASP 70 H 0.08 0.26 0.21 -0.55 8.40 8.40 2ozwA5 ASP 70 HA 0.06 0.17 0.77 -0.75 4.63 4.87 2ozwA5 ASP 70 HB2 0.05 0.11 0.01 -0.04 2.71 2.84 2ozwA5 ASP 70 HB3 0.13 -0.05 0.04 -0.04 2.70 2.79 2ozwA5 CYS 71 H 0.09 0.23 0.18 -0.55 8.50 8.45 2ozwA5 CYS 71 HA 0.03 0.28 0.89 -0.75 4.58 5.03 2ozwA5 CYS 71 HB2 0.04 -0.02 -0.06 -0.04 2.97 2.89 2ozwA5 CYS 71 HB3 0.08 -0.05 -0.08 -0.04 2.97 2.88 2ozwA5 GLU 72 H 0.04 0.52 0.24 -0.55 8.60 8.85 2ozwA5 GLU 72 HA 0.16 0.08 0.56 -0.75 4.29 4.33 2ozwA5 GLU 72 HB2 0.11 0.11 -0.10 -0.04 2.09 2.17 2ozwA5 GLU 72 HB3 0.07 -0.05 -0.02 -0.04 1.99 1.94 2ozwA5 GLU 72 HG2 -0.03 0.04 -0.42 -0.04 2.34 1.88 2ozwA5 GLU 72 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 2ozwA5 CYS 73 H -0.37 0.18 0.12 -0.55 8.50 7.87 2ozwA5 CYS 73 HA -0.13 0.14 0.97 -0.75 4.58 4.81 2ozwA5 CYS 73 HB2 -0.39 0.04 0.06 -0.04 2.97 2.63 2ozwA5 CYS 73 HB3 -0.43 -0.04 0.07 -0.04 2.97 2.54 2ozwA5 LEU 74 H -0.10 0.51 0.45 -0.55 8.37 8.67 2ozwA5 LEU 74 HA -0.07 0.11 0.59 -0.75 4.35 4.23 2ozwA5 LEU 74 HB2 -0.10 -0.09 0.09 -0.04 1.64 1.50 2ozwA5 LEU 74 HB3 -0.09 -0.02 0.11 -0.04 1.64 1.60 2ozwA5 LEU 74 HG -0.06 0.00 0.06 -0.04 1.64 1.59 2ozwA5 LEU 74 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 2ozwA5 LEU 74 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.81 2ozwA5 GLY 75 H -0.16 0.26 0.07 -0.55 8.43 8.05 2ozwA5 GLY 75 HA2 -0.08 0.21 -0.01 -0.51 4.01 3.62 2ozwA5 GLY 75 HA3 -0.14 0.16 0.09 -0.51 4.01 3.62 2ozwA5 GLY 76 H -0.14 0.69 0.31 -0.55 8.43 8.73 2ozwA5 GLY 76 HA2 -0.50 -0.01 0.55 -0.51 4.01 3.54 2ozwA5 GLY 76 HA3 -0.21 0.05 0.57 -0.51 4.01 3.92 2ozwA5 GLY 77 H -0.18 0.71 0.33 -0.55 8.43 8.74 2ozwA5 GLY 77 HA2 0.01 -0.04 0.19 -0.51 4.01 3.65 2ozwA5 GLY 77 HA3 0.31 0.15 0.25 -0.51 4.01 4.21 2ozwA5 ARG 78 H 0.07 0.81 0.39 -0.55 8.46 9.18 2ozwA5 ARG 78 HA 0.05 0.15 1.00 -0.75 4.34 4.79 2ozwA5 ARG 78 HB2 -0.28 -0.05 -0.18 -0.04 1.90 1.35 2ozwA5 ARG 78 HB3 -0.25 -0.04 -0.06 -0.04 1.80 1.42 2ozwA5 ARG 78 HG2 0.03 0.03 -0.19 -0.04 1.67 1.50 2ozwA5 ARG 78 HG3 -0.08 0.06 -0.22 -0.04 1.67 1.39 2ozwA5 ARG 78 HD2 -0.01 -0.01 -0.15 -0.04 3.22 3.01 2ozwA5 ARG 78 HD3 -0.18 -0.04 -0.10 -0.04 3.22 2.85 2ozwA5 ILE 79 H -0.23 0.70 0.36 -0.55 8.25 8.52 2ozwA5 ILE 79 HA -0.23 0.31 1.11 -0.75 4.18 4.61 2ozwA5 ILE 79 HB -0.73 -0.01 0.03 -0.04 1.89 1.14 2ozwA5 ILE 79 HG12 -0.31 0.05 -0.10 -0.04 1.49 1.09 2ozwA5 ILE 79 HG13 -0.08 -0.14 -0.39 -0.04 1.21 0.56 2ozwA5 ILE 79 HG23 -0.29 0.04 -0.08 -0.04 0.93 0.56 2ozwA5 ILE 79 HD13 -0.31 -0.01 -0.17 -0.04 0.88 0.34 2ozwA5 SER 80 H -0.32 0.63 0.37 -0.55 8.46 8.59 2ozwA5 SER 80 HA -0.28 0.10 0.77 -0.75 4.49 4.32 2ozwA5 SER 80 HB2 -0.64 0.02 -0.10 -0.04 3.95 3.18 2ozwA5 SER 80 HB3 -0.36 -0.06 0.03 -0.04 3.93 3.51 2ozwA5 HIS 81 H -0.11 0.04 0.07 -0.55 8.41 7.86 2ozwA5 HIS 81 HA -0.04 0.00 0.27 -0.75 4.63 4.10 2ozwA5 HIS 81 HB2 -0.01 0.19 0.12 -0.04 3.26 3.52 2ozwA5 HIS 81 HB3 -0.01 -0.09 0.10 -0.04 3.20 3.16 2ozwA5 HIS 81 HD2 -0.07 -0.03 -0.02 -0.04 6.97 6.81 2ozwA5 HIS 81 HE1 -0.25 -0.02 -0.13 -0.04 7.75 7.31 2ozwA5 GLN 82 H 0.11 0.20 0.20 -0.55 8.47 8.43 2ozwA5 GLN 82 HA -0.02 0.21 0.75 -0.75 4.36 4.55 2ozwA5 GLN 82 HB2 0.00 -0.08 -0.04 -0.04 2.15 2.00 2ozwA5 GLN 82 HB3 -0.03 0.03 0.01 -0.04 2.02 1.99 2ozwA5 GLN 82 HG2 0.02 0.23 -0.17 -0.04 2.40 2.44 2ozwA5 GLN 82 HG3 0.02 -0.17 -0.50 -0.04 2.39 1.70 2ozwA5 GLN 82 HE21 0.02 0.55 0.06 -0.04 6.97 7.55 2ozwA5 GLN 82 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 2ozwA5 SER 83 H -0.19 0.23 0.12 -0.55 8.46 8.08 2ozwA5 SER 83 HA -0.95 0.12 0.22 -0.75 4.49 3.12 2ozwA5 SER 83 HB2 -0.37 0.02 0.04 -0.04 3.95 3.60 2ozwA5 SER 83 HB3 -0.76 0.05 0.14 -0.04 3.93 3.33 2ozwA5 GLN 84 H -0.08 0.08 -0.76 -0.55 8.47 7.16 2ozwA5 GLN 84 HA -0.02 0.18 0.62 -0.75 4.36 4.39 2ozwA5 GLN 84 HB2 -0.04 -0.04 -0.06 -0.04 2.15 1.97 2ozwA5 GLN 84 HB3 -0.02 0.02 0.14 -0.04 2.02 2.11 2ozwA5 GLN 84 HG2 -0.09 0.13 -0.05 -0.04 2.40 2.35 2ozwA5 GLN 84 HG3 -0.13 -0.11 -0.45 -0.04 2.39 1.66 2ozwA5 GLN 84 HE21 -0.05 -0.04 -0.08 -0.04 6.97 6.75 2ozwA5 GLN 84 HE22 -0.03 -0.00 -0.04 -0.04 7.69 7.58 2ozwA5 ASP 85 H 0.10 0.33 0.13 -0.55 8.40 8.42 2ozwA5 ASP 85 HA 0.01 0.18 0.88 -0.75 4.63 4.94 2ozwA5 ASP 85 HB2 0.00 0.02 -0.15 -0.04 2.71 2.54 2ozwA5 ASP 85 HB3 0.02 -0.09 0.16 -0.04 2.70 2.75 2ozwA5 LYS 86 H 0.11 0.43 0.32 -0.55 8.42 8.72 2ozwA5 LYS 86 HA -0.06 0.10 0.55 -0.75 4.32 4.16 2ozwA5 LYS 86 HB2 -0.22 0.09 -0.21 -0.04 1.87 1.50 2ozwA5 LYS 86 HB3 -0.39 -0.07 -0.05 -0.04 1.79 1.23 2ozwA5 LYS 86 HG2 -0.29 0.17 -0.02 -0.04 1.46 1.27 2ozwA5 LYS 86 HG3 -0.20 -0.03 0.10 -0.04 1.46 1.30 2ozwA5 LYS 86 HD2 -0.33 0.01 -0.02 -0.04 1.69 1.31 2ozwA5 LYS 86 HD3 -1.08 -0.05 -0.06 -0.04 1.68 0.46 2ozwA5 LYS 86 HE2 -0.24 0.02 -0.05 -0.04 2.99 2.68 2ozwA5 LYS 86 HE3 -0.19 0.00 -0.02 -0.04 2.99 2.75 2ozwA5 LYS 87 H -0.11 0.08 0.07 -0.55 8.42 7.91 2ozwA5 LYS 87 HA -0.18 0.10 0.48 -0.75 4.32 3.96 2ozwA5 LYS 87 HB2 -0.05 0.02 -0.26 -0.04 1.87 1.54 2ozwA5 LYS 87 HB3 -0.15 -0.02 0.02 -0.04 1.79 1.60 2ozwA5 LYS 87 HG2 -0.02 -0.10 -0.01 -0.04 1.46 1.29 2ozwA5 LYS 87 HG3 0.10 0.10 -0.25 -0.04 1.46 1.37 2ozwA5 LYS 87 HD2 -0.01 0.02 -0.15 -0.04 1.69 1.51 2ozwA5 LYS 87 HD3 -0.06 0.01 -0.05 -0.04 1.68 1.53 2ozwA5 LYS 87 HE2 -0.06 -0.02 -0.05 -0.04 2.99 2.81 2ozwA5 LYS 87 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.84 2ozwA5 ILE 88 H 0.18 0.44 0.36 -0.55 8.25 8.68 2ozwA5 ILE 88 HA 0.12 0.16 0.52 -0.75 4.18 4.22 2ozwA5 ILE 88 HB 0.08 -0.06 0.11 -0.04 1.89 1.98 2ozwA5 ILE 88 HG12 0.24 0.07 0.09 -0.04 1.49 1.85 2ozwA5 ILE 88 HG13 0.00 -0.01 -0.03 -0.04 1.21 1.13 2ozwA5 ILE 88 HG23 -0.05 0.02 -0.04 -0.04 0.93 0.82 2ozwA5 ILE 88 HD13 0.01 0.01 -0.24 -0.04 0.88 0.61 2ozwA5 HIS 89 H -0.12 0.56 0.34 -0.55 8.41 8.64 2ozwA5 HIS 89 HA -0.07 0.28 0.91 -0.75 4.63 4.99 2ozwA5 HIS 89 HB2 -0.16 0.09 -0.21 -0.04 3.26 2.95 2ozwA5 HIS 89 HB3 -0.56 -0.09 -0.09 -0.04 3.20 2.40 2ozwA5 HIS 89 HD2 -0.51 -0.05 -0.20 -0.04 6.97 6.17 2ozwA5 HIS 89 HE1 -0.07 0.01 -0.30 -0.04 7.75 7.35 2ozwA5 VAL 90 H -0.72 0.39 0.34 -0.55 8.24 7.70 2ozwA5 VAL 90 HA -0.18 0.29 1.04 -0.75 4.13 4.52 2ozwA5 VAL 90 HB -0.12 -0.05 0.09 -0.04 2.12 2.00 2ozwA5 VAL 90 HG13 -0.29 -0.02 -0.08 -0.04 0.97 0.55 2ozwA5 VAL 90 HG23 -0.20 0.04 -0.28 -0.04 0.95 0.46 2ozwA5 TYR 91 H 0.10 0.63 0.40 -0.55 8.29 8.86 2ozwA5 TYR 91 HA -0.15 0.08 0.54 -0.75 4.56 4.28 2ozwA5 TYR 91 HB2 0.04 -0.09 0.40 -0.04 3.06 3.37 2ozwA5 TYR 91 HB3 0.06 0.13 0.04 -0.04 2.98 3.17 2ozwA5 TYR 91 HD2 -0.04 0.00 -0.10 -0.04 7.15 6.98 2ozwA5 TYR 91 HE2 -0.06 -0.03 -0.24 -0.04 6.85 6.47 2ozwA5 GLY 92 H -0.07 0.36 0.34 -0.55 8.43 8.52 2ozwA5 GLY 92 HA2 -0.38 0.05 0.46 -0.51 4.01 3.64 2ozwA5 GLY 92 HA3 -0.65 -0.01 0.55 -0.51 4.01 3.38 2ozwA5 TYR 93 H -0.68 0.22 0.24 -0.55 8.29 7.53 2ozwA5 TYR 93 HA -0.03 0.34 0.74 -0.75 4.56 4.85 2ozwA5 TYR 93 HB2 -0.01 0.11 -0.03 -0.04 3.06 3.09 2ozwA5 TYR 93 HB3 0.04 0.10 -0.09 -0.04 2.98 2.98 2ozwA5 TYR 93 HD2 0.06 0.10 -0.31 -0.04 7.15 6.96 2ozwA5 TYR 93 HE2 0.09 0.00 -0.09 -0.04 6.85 6.80 2ozwA5 SER 94 H -0.09 0.43 -0.14 -0.55 8.46 8.11 2ozwA5 SER 94 HA -0.42 0.13 0.75 -0.75 4.49 4.19 2ozwA5 SER 94 HB2 -0.70 0.05 0.07 -0.04 3.95 3.33 2ozwA5 SER 94 HB3 -0.13 0.33 0.04 -0.04 3.93 4.13 2ozwA5 MET 95 H 0.03 -0.06 0.22 -0.55 8.47 8.12 2ozwA5 MET 95 HA 0.05 0.29 0.88 -0.75 4.52 4.99 2ozwA5 MET 95 HB2 0.03 0.09 0.09 -0.04 2.15 2.31 2ozwA5 MET 95 HB3 0.13 0.07 -0.00 -0.04 2.03 2.19 2ozwA5 MET 95 HG2 0.08 -0.09 0.13 -0.04 2.63 2.71 2ozwA5 MET 95 HG3 -0.00 -0.00 0.01 -0.04 2.56 2.52 2ozwA5 MET 95 HE3 0.05 0.01 0.01 -0.04 2.10 2.13 2ozwA5 ALA 96 H -0.12 -0.12 0.18 -0.55 8.40 7.80 2ozwA5 ALA 96 HA -0.28 0.23 0.63 -0.75 4.34 4.17 2ozwA5 ALA 96 HB3 -0.68 -0.00 0.11 -0.04 1.41 0.79 2ozwA5 TYR 97 H -0.15 -0.22 -0.19 -0.55 8.29 7.19 2ozwA5 TYR 97 HA -0.09 0.30 0.69 -0.75 4.56 4.70 2ozwA5 TYR 97 HB2 -0.15 -0.09 -0.11 -0.04 3.06 2.67 2ozwA5 TYR 97 HB3 -0.19 0.15 -0.03 -0.04 2.98 2.87 2ozwA5 TYR 97 HD2 -0.11 0.01 -0.09 -0.04 7.15 6.93 2ozwA5 TYR 97 HE2 0.03 -0.05 -0.07 -0.04 6.85 6.72 2ozwA5 GLY 98 H -0.02 -0.22 -0.42 -0.55 8.43 7.23 2ozwA5 GLY 98 HA2 0.01 0.19 0.31 -0.51 4.01 4.01 2ozwA5 GLY 98 HA3 -0.02 0.21 0.38 -0.51 4.01 4.07 2ozwA5 PRO 99 HA 0.11 0.20 0.89 -0.51 4.44 5.12 2ozwA5 PRO 99 HB2 0.07 0.16 0.06 -0.04 2.28 2.53 2ozwA5 PRO 99 HB3 0.20 0.04 0.21 -0.04 2.02 2.43 2ozwA5 PRO 99 HG2 -0.01 0.06 0.14 -0.04 2.03 2.18 2ozwA5 PRO 99 HG3 0.01 0.02 0.11 -0.04 2.03 2.13 2ozwA5 PRO 99 HD2 -0.03 0.13 0.29 -0.04 3.68 4.03 2ozwA5 PRO 99 HD3 -0.01 0.10 0.22 -0.04 3.65 3.92 2ozwA5 ALA 100 H -0.29 0.23 0.17 -0.55 8.40 7.96 2ozwA5 ALA 100 HA -0.24 0.30 0.43 -0.75 4.34 4.08 2ozwA5 ALA 100 HB3 -0.49 -0.04 -0.13 -0.04 1.41 0.71 2ozwA5 GLN 101 H -0.28 0.13 0.05 -0.55 8.47 7.82 2ozwA5 GLN 101 HA -0.25 0.23 0.50 -0.75 4.36 4.08 2ozwA5 GLN 101 HB2 -0.18 -0.11 0.07 -0.04 2.15 1.88 2ozwA5 GLN 101 HB3 -0.15 -0.03 0.05 -0.04 2.02 1.85 2ozwA5 GLN 101 HG2 -0.09 0.09 0.04 -0.04 2.40 2.41 2ozwA5 GLN 101 HG3 -0.12 0.05 0.05 -0.04 2.39 2.33 2ozwA5 GLN 101 HE21 -0.05 0.05 0.01 -0.04 6.97 6.93 2ozwA5 GLN 101 HE22 -0.03 0.03 -0.01 -0.04 7.69 7.64 2ozwA5 HIS 102 H -0.64 0.03 -0.36 -0.55 8.41 6.89 2ozwA5 HIS 102 HA -0.38 -0.04 0.18 -0.75 4.63 3.63 2ozwA5 HIS 102 HB2 -2.23 0.21 -0.15 -0.04 3.26 1.05 2ozwA5 HIS 102 HB3 -1.07 0.00 -0.05 -0.04 3.20 2.03 2ozwA5 HIS 102 HD2 -0.38 0.10 -0.19 -0.04 6.97 6.45 2ozwA5 HIS 102 HE1 0.24 -0.06 -0.43 -0.04 7.75 7.45 2ozwA5 ALA 103 H -0.43 0.58 -0.76 -0.55 8.40 7.25 2ozwA5 ALA 103 HA 0.20 0.11 0.38 -0.75 4.34 4.28 2ozwA5 ALA 103 HB3 0.11 0.04 0.02 -0.04 1.41 1.54 2ozwA5 ILE 104 H -0.11 0.02 -0.30 -0.55 8.25 7.32 2ozwA5 ILE 104 HA -0.02 0.16 0.40 -0.75 4.18 3.97 2ozwA5 ILE 104 HB -0.07 -0.12 -0.04 -0.04 1.89 1.62 2ozwA5 ILE 104 HG12 -0.03 0.10 -0.05 -0.04 1.49 1.47 2ozwA5 ILE 104 HG13 -0.06 -0.09 -0.03 -0.04 1.21 0.98 2ozwA5 ILE 104 HG23 -0.02 0.04 -0.15 -0.04 0.93 0.75 2ozwA5 ILE 104 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.76 2ozwA5 SER 105 H -0.10 -0.06 -0.45 -0.55 8.46 7.30 2ozwA5 SER 105 HA -0.06 0.07 0.16 -0.75 4.49 3.90 2ozwA5 SER 105 HB2 -0.14 0.17 -0.05 -0.04 3.95 3.88 2ozwA5 SER 105 HB3 -0.33 0.04 -0.08 -0.04 3.93 3.51 2ozwA5 THR 106 H -0.00 0.43 -0.27 -0.55 8.28 7.89 2ozwA5 THR 106 HA 0.04 0.04 0.29 -0.75 4.39 4.01 2ozwA5 THR 106 HB 0.12 0.06 -0.10 -0.04 4.32 4.36 2ozwA5 THR 106 HG23 0.19 -0.01 -0.33 -0.04 1.22 1.03 2ozwA5 GLU 107 H 0.04 0.46 -0.16 -0.55 8.60 8.39 2ozwA5 GLU 107 HA 0.04 0.04 0.27 -0.75 4.29 3.88 2ozwA5 GLU 107 HB2 0.02 0.04 0.15 -0.04 2.09 2.26 2ozwA5 GLU 107 HB3 0.02 -0.01 0.00 -0.04 1.99 1.97 2ozwA5 GLU 107 HG2 0.04 -0.01 0.02 -0.04 2.34 2.35 2ozwA5 GLU 107 HG3 0.06 0.08 0.07 -0.04 2.34 2.51 2ozwA5 LYS 108 H -0.00 0.60 -0.23 -0.55 8.42 8.24 2ozwA5 LYS 108 HA -0.01 0.05 0.37 -0.75 4.32 3.97 2ozwA5 LYS 108 HB2 -0.02 0.01 -0.01 -0.04 1.87 1.82 2ozwA5 LYS 108 HB3 -0.02 0.01 -0.09 -0.04 1.79 1.65 2ozwA5 LYS 108 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 2ozwA5 LYS 108 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 2ozwA5 LYS 108 HD2 -0.01 -0.12 -0.24 -0.04 1.69 1.28 2ozwA5 LYS 108 HD3 -0.01 0.17 -0.07 -0.04 1.68 1.72 2ozwA5 LYS 108 HE2 -0.01 -0.09 -0.07 -0.04 2.99 2.77 2ozwA5 LYS 108 HE3 -0.01 -0.00 -0.18 -0.04 2.99 2.75 2ozwA5 ILE 109 H 0.01 0.58 -0.15 -0.55 8.25 8.14 2ozwA5 ILE 109 HA 0.05 0.01 0.40 -0.75 4.18 3.89 2ozwA5 ILE 109 HB 0.04 0.10 0.07 -0.04 1.89 2.06 2ozwA5 ILE 109 HG12 0.07 -0.04 -0.08 -0.04 1.49 1.40 2ozwA5 ILE 109 HG13 -0.02 -0.00 -0.04 -0.04 1.21 1.11 2ozwA5 ILE 109 HG23 0.20 -0.01 -0.15 -0.04 0.93 0.93 2ozwA5 ILE 109 HD13 -0.10 -0.03 -0.16 -0.04 0.88 0.55 2ozwA5 LYS 110 H 0.05 0.62 -0.21 -0.55 8.42 8.34 2ozwA5 LYS 110 HA 0.11 0.09 0.32 -0.75 4.32 4.08 2ozwA5 LYS 110 HB2 0.04 0.07 0.08 -0.04 1.87 2.03 2ozwA5 LYS 110 HB3 0.04 0.00 -0.02 -0.04 1.79 1.77 2ozwA5 LYS 110 HG2 0.06 -0.07 0.05 -0.04 1.46 1.46 2ozwA5 LYS 110 HG3 0.06 0.11 0.01 -0.04 1.46 1.59 2ozwA5 LYS 110 HD2 0.04 -0.05 -0.05 -0.04 1.69 1.60 2ozwA5 LYS 110 HD3 0.03 0.03 0.03 -0.04 1.68 1.72 2ozwA5 LYS 110 HE2 0.02 -0.12 0.14 -0.04 2.99 2.98 2ozwA5 LYS 110 HE3 0.04 0.11 0.09 -0.04 2.99 3.19 2ozwA5 ALA 111 H 0.01 0.50 -0.18 -0.55 8.40 8.18 2ozwA5 ALA 111 HA -0.00 0.01 0.36 -0.75 4.34 3.95 2ozwA5 ALA 111 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.44 2ozwA5 LYS 112 H -0.08 0.52 -0.22 -0.55 8.42 8.08 2ozwA5 LYS 112 HA -0.25 -0.01 0.50 -0.75 4.32 3.81 2ozwA5 LYS 112 HB2 -0.22 -0.02 0.07 -0.04 1.87 1.66 2ozwA5 LYS 112 HB3 -0.42 0.08 0.11 -0.04 1.79 1.52 2ozwA5 LYS 112 HG2 -0.59 -0.09 -0.05 -0.04 1.46 0.69 2ozwA5 LYS 112 HG3 -1.51 0.00 -0.09 -0.04 1.46 -0.17 2ozwA5 LYS 112 HD2 -0.27 0.02 0.12 -0.04 1.69 1.52 2ozwA5 LYS 112 HD3 -0.19 -0.07 0.09 -0.04 1.68 1.47 2ozwA5 LYS 112 HE2 -0.15 -0.07 -0.01 -0.04 2.99 2.72 2ozwA5 LYS 112 HE3 -0.21 -0.03 0.05 -0.04 2.99 2.76 2ozwA5 TYR 113 H 0.01 0.50 -0.32 -0.55 8.29 7.93 2ozwA5 TYR 113 HA 0.03 0.10 0.80 -0.75 4.56 4.73 2ozwA5 TYR 113 HB2 0.09 0.05 0.06 -0.04 3.06 3.22 2ozwA5 TYR 113 HB3 0.07 -0.10 0.05 -0.04 2.98 2.96 2ozwA5 TYR 113 HD2 0.01 0.05 -0.04 -0.04 7.15 7.13 2ozwA5 TYR 113 HE2 -0.01 -0.04 -0.05 -0.04 6.85 6.71 2ozwA5 PRO 114 HA 0.07 0.19 0.42 -0.51 4.44 4.60 2ozwA5 PRO 114 HB2 0.04 -0.05 0.04 -0.04 2.28 2.27 2ozwA5 PRO 114 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 2ozwA5 PRO 114 HG2 0.04 -0.06 0.04 -0.04 2.03 2.01 2ozwA5 PRO 114 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 2ozwA5 PRO 114 HD2 0.05 0.06 0.10 -0.04 3.68 3.85 2ozwA5 PRO 114 HD3 0.00 0.37 -0.32 -0.04 3.65 3.67 2ozwA5 ASP 115 H 0.12 0.09 -0.28 -0.55 8.40 7.78 2ozwA5 ASP 115 HA 0.08 0.07 0.54 -0.75 4.63 4.57 2ozwA5 ASP 115 HB2 0.08 -0.02 0.08 -0.04 2.71 2.80 2ozwA5 ASP 115 HB3 0.12 -0.00 -0.01 -0.04 2.70 2.77 2ozwA5 TYR 116 H 0.20 0.44 -0.48 -0.55 8.29 7.90 2ozwA5 TYR 116 HA 0.02 0.10 0.71 -0.75 4.56 4.63 2ozwA5 TYR 116 HB2 0.02 -0.06 -0.19 -0.04 3.06 2.79 2ozwA5 TYR 116 HB3 0.04 0.08 0.03 -0.04 2.98 3.10 2ozwA5 TYR 116 HD2 -0.03 0.10 0.05 -0.04 7.15 7.23 2ozwA5 TYR 116 HE2 -0.03 0.03 -0.09 -0.04 6.85 6.72 2ozwA5 GLU 117 H -0.39 0.17 0.20 -0.55 8.60 8.03 2ozwA5 GLU 117 HA 0.03 0.21 0.69 -0.75 4.29 4.46 2ozwA5 GLU 117 HB2 -0.13 0.06 -0.26 -0.04 2.09 1.72 2ozwA5 GLU 117 HB3 -0.17 -0.09 -0.06 -0.04 1.99 1.63 2ozwA5 GLU 117 HG2 -0.02 0.02 0.09 -0.04 2.34 2.39 2ozwA5 GLU 117 HG3 -0.01 0.10 0.13 -0.04 2.34 2.51 2ozwA5 VAL 118 H 0.03 0.36 0.22 -0.55 8.24 8.30 2ozwA5 VAL 118 HA 0.06 0.25 0.71 -0.75 4.13 4.40 2ozwA5 VAL 118 HB 0.09 0.03 -0.21 -0.04 2.12 1.99 2ozwA5 VAL 118 HG13 0.07 -0.01 -0.10 -0.04 0.97 0.89 2ozwA5 VAL 118 HG23 0.00 -0.01 -0.25 -0.04 0.95 0.65 2ozwA5 THR 119 H 0.07 0.63 0.26 -0.55 8.28 8.69 2ozwA5 THR 119 HA 0.06 0.13 0.64 -0.75 4.39 4.46 2ozwA5 THR 119 HB 0.06 -0.01 0.11 -0.04 4.32 4.44 2ozwA5 THR 119 HG23 0.02 0.00 -0.14 -0.04 1.22 1.06 2ozwA5 TRP 120 H -0.09 0.32 0.22 -0.55 7.97 7.87 2ozwA5 TRP 120 HA -0.79 0.17 0.68 -0.75 4.62 3.92 2ozwA5 TRP 120 HB2 -0.22 0.11 0.08 -0.04 3.23 3.16 2ozwA5 TRP 120 HB3 -0.17 -0.01 -0.10 -0.04 3.23 2.91 2ozwA5 TRP 120 HD1 -0.02 -0.01 -0.15 -0.04 7.22 7.00 2ozwA5 TRP 120 HE1 0.03 -0.01 -0.10 -0.04 10.20 10.07 2ozwA5 TRP 120 HE3 -0.03 0.01 -0.29 -0.04 7.59 7.24 2ozwA5 TRP 120 HZ2 0.05 0.00 0.01 -0.04 7.44 7.46 2ozwA5 TRP 120 HZ3 0.09 -0.03 -0.04 -0.04 7.13 7.12 2ozwA5 TRP 120 HH2 0.07 0.03 -0.00 -0.04 7.19 7.24 2ozwA5 ALA 121 H 0.08 0.59 0.32 -0.55 8.40 8.84 2ozwA5 ALA 121 HA -0.46 0.09 0.43 -0.75 4.34 3.65 2ozwA5 ALA 121 HB3 0.05 0.04 0.05 -0.04 1.41 1.52 2ozwA5 ASN 122 H 0.15 0.22 0.06 -0.55 8.53 8.41 2ozwA5 ASN 122 HA 0.31 0.08 0.76 -0.75 4.76 5.15 2ozwA5 ASN 122 HB2 0.51 0.03 0.11 -0.04 2.88 3.50 2ozwA5 ASN 122 HB3 0.27 0.03 0.17 -0.04 2.79 3.22 2ozwA5 ASN 122 HD21 0.16 0.02 0.06 -0.04 7.03 7.22 2ozwA5 ASN 122 HD22 0.15 -0.01 0.01 -0.04 7.74 7.85 2ozwA5 ASP 123 H 0.26 0.50 -0.59 -0.55 8.40 8.03 2ozwA5 ASP 123 HA 0.11 0.07 0.30 -0.75 4.63 4.36 2ozwA5 ASP 123 HB2 0.12 -0.03 0.01 -0.04 2.71 2.77 2ozwA5 ASP 123 HB3 0.23 0.01 0.03 -0.04 2.70 2.93 2ozwA5 GLY 124 H 0.27 0.15 -0.09 -0.55 8.43 8.21 2ozwA5 GLY 124 HA2 0.12 0.15 0.41 -0.51 4.01 4.17 2ozwA5 GLY 124 HA3 0.12 0.07 0.25 -0.51 4.01 3.94 2ozwA5 TYR 125 H 0.01 0.21 0.04 -0.55 8.29 8.00 2ozwA5 TYR 125 HA -0.46 0.06 0.28 -0.75 4.56 3.68 2ozwA5 TYR 125 HB2 -0.21 0.05 0.09 -0.04 3.06 2.95 2ozwA5 TYR 125 HB3 -0.24 0.04 0.08 -0.04 2.98 2.82 2ozwA5 TYR 125 HD2 -0.68 0.01 0.03 -0.04 7.15 6.46 2ozwA5 TYR 125 HE2 -0.26 0.09 0.05 -0.04 6.85 6.68