============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 19 0.840 -6.099 -1.984 8.872 -99.200 -91.000 TRP 26 1.040 -14.320 6.267 5.904 -99.200 -91.000 TRP6 26 1.020 -12.008 6.046 6.316 -99.200 -91.000 HIS 32 0.900 -9.887 15.867 -4.143 -99.200 -91.000 HIS 35 0.900 -7.645 12.854 -10.658 -99.200 -91.000 HIS 38 0.900 -10.503 10.631 -14.945 -99.200 -91.000 TYR 48 0.840 -1.979 8.241 1.401 -99.200 -91.000 TRP 60 1.040 -8.775 2.935 5.237 -99.200 -91.000 TRP6 60 1.020 -9.620 1.517 3.550 -99.200 -91.000 TYR 62 0.840 -11.498 7.692 -1.121 -99.200 -91.000 HIS 63 0.900 -4.033 4.217 -7.736 -99.200 -91.000 PHE 69 1.000 -5.265 13.749 -7.235 -99.200 -91.000 HIS 72 0.900 -4.380 12.174 4.072 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v5nA13 GLY 1 HA2 -0.00 -0.04 0.15 -0.51 4.01 3.61 1v5nA13 GLY 1 HA3 -0.00 -0.05 0.17 -0.51 4.01 3.62 1v5nA13 SER 2 H -0.00 0.21 0.13 -0.55 8.46 8.25 1v5nA13 SER 2 HA -0.00 0.10 0.49 -0.75 4.49 4.32 1v5nA13 SER 2 HB2 -0.00 -0.05 0.06 -0.04 3.95 3.92 1v5nA13 SER 2 HB3 -0.00 0.19 -0.28 -0.04 3.93 3.79 1v5nA13 SER 3 H -0.00 0.25 0.07 -0.55 8.46 8.23 1v5nA13 SER 3 HA -0.00 0.02 0.61 -0.75 4.49 4.37 1v5nA13 SER 3 HB2 -0.00 -0.02 -0.06 -0.04 3.95 3.83 1v5nA13 SER 3 HB3 -0.00 0.06 -0.05 -0.04 3.93 3.89 1v5nA13 GLY 4 H -0.00 0.09 0.03 -0.55 8.43 8.01 1v5nA13 GLY 4 HA2 -0.00 0.26 0.87 -0.51 4.01 4.62 1v5nA13 GLY 4 HA3 -0.00 -0.05 0.39 -0.51 4.01 3.83 1v5nA13 SER 5 H -0.00 0.09 0.14 -0.55 8.46 8.14 1v5nA13 SER 5 HA -0.00 -0.00 0.31 -0.75 4.49 4.05 1v5nA13 SER 5 HB2 -0.00 -0.07 -0.13 -0.04 3.95 3.71 1v5nA13 SER 5 HB3 -0.00 0.31 0.18 -0.04 3.93 4.38 1v5nA13 SER 6 H -0.00 0.05 -0.11 -0.55 8.46 7.85 1v5nA13 SER 6 HA -0.00 0.14 0.88 -0.75 4.49 4.75 1v5nA13 SER 6 HB2 -0.00 -0.07 0.05 -0.04 3.95 3.89 1v5nA13 SER 6 HB3 -0.00 0.05 0.02 -0.04 3.93 3.95 1v5nA13 GLY 7 H -0.01 0.13 -0.01 -0.55 8.43 8.00 1v5nA13 GLY 7 HA2 -0.01 0.08 0.38 -0.51 4.01 3.95 1v5nA13 GLY 7 HA3 -0.01 0.01 0.36 -0.51 4.01 3.86 1v5nA13 THR 8 H -0.01 0.16 0.16 -0.55 8.28 8.04 1v5nA13 THR 8 HA -0.01 0.21 0.97 -0.75 4.39 4.81 1v5nA13 THR 8 HB -0.01 -0.09 0.07 -0.04 4.32 4.25 1v5nA13 THR 8 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.11 1v5nA13 GLU 9 H -0.01 0.23 0.12 -0.55 8.60 8.39 1v5nA13 GLU 9 HA -0.01 0.25 0.81 -0.75 4.29 4.58 1v5nA13 GLU 9 HB2 -0.01 0.02 -0.09 -0.04 2.09 1.97 1v5nA13 GLU 9 HB3 -0.01 0.04 -0.04 -0.04 1.99 1.94 1v5nA13 GLU 9 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.28 1v5nA13 GLU 9 HG3 -0.02 0.01 0.02 -0.04 2.34 2.32 1v5nA13 GLU 10 H -0.01 0.02 -0.07 -0.55 8.60 7.99 1v5nA13 GLU 10 HA -0.01 0.06 0.33 -0.75 4.29 3.92 1v5nA13 GLU 10 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.12 1v5nA13 GLU 10 HB3 -0.01 0.01 -0.00 -0.04 1.99 1.95 1v5nA13 GLU 10 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.29 1v5nA13 GLU 10 HG3 -0.01 0.03 0.03 -0.04 2.34 2.34 1v5nA13 ARG 11 H -0.01 0.06 -0.38 -0.55 8.46 7.58 1v5nA13 ARG 11 HA -0.01 0.19 0.93 -0.75 4.34 4.68 1v5nA13 ARG 11 HB2 -0.01 -0.02 0.06 -0.04 1.90 1.88 1v5nA13 ARG 11 HB3 -0.01 0.02 -0.06 -0.04 1.80 1.71 1v5nA13 ARG 11 HG2 -0.01 0.10 -0.16 -0.04 1.67 1.55 1v5nA13 ARG 11 HG3 -0.01 -0.08 -0.14 -0.04 1.67 1.40 1v5nA13 ARG 11 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 1v5nA13 ARG 11 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.15 1v5nA13 LEU 12 H -0.02 0.25 0.10 -0.55 8.37 8.15 1v5nA13 LEU 12 HA -0.03 0.14 0.94 -0.75 4.35 4.65 1v5nA13 LEU 12 HB2 -0.03 -0.03 0.15 -0.04 1.64 1.69 1v5nA13 LEU 12 HB3 -0.05 -0.12 0.05 -0.04 1.64 1.47 1v5nA13 LEU 12 HG -0.02 0.14 -0.17 -0.04 1.64 1.54 1v5nA13 LEU 12 HD13 -0.01 0.04 -0.05 -0.04 0.93 0.87 1v5nA13 LEU 12 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1v5nA13 LYS 13 H -0.04 0.19 0.13 -0.55 8.42 8.15 1v5nA13 LYS 13 HA -0.03 0.21 0.65 -0.75 4.32 4.39 1v5nA13 LYS 13 HB2 -0.03 -0.03 0.18 -0.04 1.87 1.95 1v5nA13 LYS 13 HB3 -0.03 0.07 -0.00 -0.04 1.79 1.78 1v5nA13 LYS 13 HG2 -0.02 0.04 -0.03 -0.04 1.46 1.41 1v5nA13 LYS 13 HG3 -0.02 0.02 -0.06 -0.04 1.46 1.36 1v5nA13 LYS 13 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1v5nA13 LYS 13 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.62 1v5nA13 LYS 13 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.87 1v5nA13 LYS 13 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 1v5nA13 GLU 14 H -0.05 0.11 0.12 -0.55 8.60 8.23 1v5nA13 GLU 14 HA -0.07 0.13 0.38 -0.75 4.29 3.98 1v5nA13 GLU 14 HB2 -0.05 0.05 0.14 -0.04 2.09 2.19 1v5nA13 GLU 14 HB3 -0.07 -0.08 0.15 -0.04 1.99 1.95 1v5nA13 GLU 14 HG2 -0.09 0.01 -0.24 -0.04 2.34 1.98 1v5nA13 GLU 14 HG3 -0.06 0.04 0.01 -0.04 2.34 2.29 1v5nA13 ILE 15 H -0.11 0.06 -0.13 -0.55 8.25 7.51 1v5nA13 ILE 15 HA -0.32 0.09 0.30 -0.75 4.18 3.50 1v5nA13 ILE 15 HB -0.13 -0.09 0.01 -0.04 1.89 1.64 1v5nA13 ILE 15 HG12 -0.07 0.08 0.01 -0.04 1.49 1.47 1v5nA13 ILE 15 HG13 -0.14 0.05 0.03 -0.04 1.21 1.11 1v5nA13 ILE 15 HG23 -0.34 0.04 -0.19 -0.04 0.93 0.40 1v5nA13 ILE 15 HD13 -0.07 -0.02 0.04 -0.04 0.88 0.79 1v5nA13 GLU 16 H -0.14 0.13 -0.35 -0.55 8.60 7.69 1v5nA13 GLU 16 HA 0.01 0.01 0.35 -0.75 4.29 3.91 1v5nA13 GLU 16 HB2 -0.05 0.15 0.17 -0.04 2.09 2.32 1v5nA13 GLU 16 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 1v5nA13 GLU 16 HG2 -0.01 -0.15 0.12 -0.04 2.34 2.27 1v5nA13 GLU 16 HG3 -0.02 0.12 0.17 -0.04 2.34 2.57 1v5nA13 ALA 17 H -0.09 0.47 -0.19 -0.55 8.40 8.04 1v5nA13 ALA 17 HA -0.02 -0.00 0.42 -0.75 4.34 3.98 1v5nA13 ALA 17 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 1v5nA13 LYS 18 H -0.21 0.62 -0.19 -0.55 8.42 8.09 1v5nA13 LYS 18 HA -0.09 -0.02 0.42 -0.75 4.32 3.88 1v5nA13 LYS 18 HB2 -0.23 -0.00 0.06 -0.04 1.87 1.67 1v5nA13 LYS 18 HB3 -0.39 0.02 0.07 -0.04 1.79 1.45 1v5nA13 LYS 18 HG2 -0.11 -0.03 -0.02 -0.04 1.46 1.25 1v5nA13 LYS 18 HG3 -0.07 -0.02 0.05 -0.04 1.46 1.38 1v5nA13 LYS 18 HD2 -0.05 -0.00 -0.01 -0.04 1.69 1.59 1v5nA13 LYS 18 HD3 -0.09 0.01 -0.03 -0.04 1.68 1.54 1v5nA13 LYS 18 HE2 -0.07 -0.03 -0.06 -0.04 2.99 2.80 1v5nA13 LYS 18 HE3 -0.11 -0.04 -0.10 -0.04 2.99 2.69 1v5nA13 TYR 19 H -0.36 0.52 -0.10 -0.55 8.29 7.80 1v5nA13 TYR 19 HA 0.02 -0.00 0.42 -0.75 4.56 4.24 1v5nA13 TYR 19 HB2 -0.13 0.18 0.18 -0.04 3.06 3.24 1v5nA13 TYR 19 HB3 -0.21 0.01 0.06 -0.04 2.98 2.80 1v5nA13 TYR 19 HD2 -0.14 -0.00 0.02 -0.04 7.15 6.99 1v5nA13 TYR 19 HE2 -0.10 -0.03 -0.06 -0.04 6.85 6.62 1v5nA13 ASP 20 H 0.11 0.39 -0.19 -0.55 8.40 8.15 1v5nA13 ASP 20 HA 0.20 0.02 0.26 -0.75 4.63 4.36 1v5nA13 ASP 20 HB2 0.03 0.29 0.15 -0.04 2.71 3.14 1v5nA13 ASP 20 HB3 0.03 -0.02 -0.03 -0.04 2.70 2.64 1v5nA13 GLU 21 H 0.00 0.36 -0.41 -0.55 8.60 8.00 1v5nA13 GLU 21 HA -0.06 0.00 0.38 -0.75 4.29 3.86 1v5nA13 GLU 21 HB2 -0.03 0.01 0.14 -0.04 2.09 2.18 1v5nA13 GLU 21 HB3 -0.03 0.12 0.10 -0.04 1.99 2.15 1v5nA13 GLU 21 HG2 -0.03 -0.02 -0.04 -0.04 2.34 2.21 1v5nA13 GLU 21 HG3 -0.03 -0.03 0.08 -0.04 2.34 2.32 1v5nA13 ILE 22 H -0.03 0.46 -0.19 -0.55 8.25 7.94 1v5nA13 ILE 22 HA -0.21 0.02 0.53 -0.75 4.18 3.76 1v5nA13 ILE 22 HB 0.04 0.15 0.16 -0.04 1.89 2.20 1v5nA13 ILE 22 HG12 0.05 -0.05 0.04 -0.04 1.49 1.49 1v5nA13 ILE 22 HG13 0.05 0.09 0.11 -0.04 1.21 1.42 1v5nA13 ILE 22 HG23 -0.08 -0.03 0.05 -0.04 0.93 0.82 1v5nA13 ILE 22 HD13 0.23 -0.03 0.02 -0.04 0.88 1.06 1v5nA13 ALA 23 H -0.35 0.45 -0.21 -0.55 8.40 7.74 1v5nA13 ALA 23 HA -2.46 0.05 0.88 -0.75 4.34 2.06 1v5nA13 ALA 23 HB3 -0.87 0.00 0.06 -0.04 1.41 0.56 1v5nA13 LYS 24 H -0.38 0.23 -0.42 -0.55 8.42 7.30 1v5nA13 LYS 24 HA -0.09 0.05 0.42 -0.75 4.32 3.95 1v5nA13 LYS 24 HB2 -0.05 -0.07 0.05 -0.04 1.87 1.75 1v5nA13 LYS 24 HB3 -0.09 0.04 0.14 -0.04 1.79 1.83 1v5nA13 LYS 24 HG2 -0.14 0.14 0.10 -0.04 1.46 1.52 1v5nA13 LYS 24 HG3 -0.05 -0.03 -0.19 -0.04 1.46 1.15 1v5nA13 LYS 24 HD2 -0.02 -0.07 -0.00 -0.04 1.69 1.56 1v5nA13 LYS 24 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.56 1v5nA13 LYS 24 HE2 -0.06 -0.04 0.21 -0.04 2.99 3.06 1v5nA13 LYS 24 HE3 -0.05 0.05 0.11 -0.04 2.99 3.06 1v5nA13 ASP 25 H -0.17 0.05 -0.22 -0.55 8.40 7.51 1v5nA13 ASP 25 HA 0.05 0.17 0.69 -0.75 4.63 4.77 1v5nA13 ASP 25 HB2 0.13 -0.01 0.05 -0.04 2.71 2.83 1v5nA13 ASP 25 HB3 0.15 -0.01 -0.06 -0.04 2.70 2.75 1v5nA13 TRP 26 H 0.04 -0.09 -0.23 -0.55 7.97 7.14 1v5nA13 TRP 26 HA -0.03 0.02 0.35 -0.75 4.62 4.21 1v5nA13 TRP 26 HB2 -0.33 0.08 0.09 -0.04 3.23 3.03 1v5nA13 TRP 26 HB3 -0.17 0.00 0.01 -0.04 3.23 3.03 1v5nA13 TRP 26 HD1 -0.06 -0.09 -0.04 -0.04 7.22 6.99 1v5nA13 TRP 26 HE1 -0.04 -0.04 0.06 -0.04 10.20 10.14 1v5nA13 TRP 26 HE3 -1.17 0.01 -0.02 -0.04 7.59 6.36 1v5nA13 TRP 26 HZ2 -0.01 -0.03 0.02 -0.04 7.44 7.37 1v5nA13 TRP 26 HZ3 -1.02 -0.03 -0.04 -0.04 7.13 6.00 1v5nA13 TRP 26 HH2 0.05 -0.03 -0.03 -0.04 7.19 7.14 1v5nA13 PRO 27 HA 0.09 0.08 0.43 -0.51 4.44 4.54 1v5nA13 PRO 27 HB2 0.07 0.04 -0.12 -0.04 2.28 2.24 1v5nA13 PRO 27 HB3 0.06 0.06 0.11 -0.04 2.02 2.20 1v5nA13 PRO 27 HG2 0.07 -0.06 -0.09 -0.04 2.03 1.90 1v5nA13 PRO 27 HG3 0.02 0.05 0.03 -0.04 2.03 2.10 1v5nA13 PRO 27 HD2 0.14 -0.01 0.17 -0.04 3.68 3.94 1v5nA13 PRO 27 HD3 0.11 0.22 0.19 -0.04 3.65 4.12 1v5nA13 LYS 28 H 0.09 0.14 0.16 -0.55 8.42 8.26 1v5nA13 LYS 28 HA 0.12 0.10 0.47 -0.75 4.32 4.26 1v5nA13 LYS 28 HB2 0.08 -0.03 0.15 -0.04 1.87 2.02 1v5nA13 LYS 28 HB3 0.09 -0.01 0.04 -0.04 1.79 1.87 1v5nA13 LYS 28 HG2 0.07 0.08 0.05 -0.04 1.46 1.62 1v5nA13 LYS 28 HG3 0.06 -0.01 0.05 -0.04 1.46 1.52 1v5nA13 LYS 28 HD2 0.09 -0.03 0.04 -0.04 1.69 1.75 1v5nA13 LYS 28 HD3 0.09 0.05 0.01 -0.04 1.68 1.79 1v5nA13 LYS 28 HE2 0.07 0.03 0.01 -0.04 2.99 3.06 1v5nA13 LYS 28 HE3 0.07 -0.04 0.01 -0.04 2.99 2.99 1v5nA13 LYS 29 H 0.09 0.07 -0.09 -0.55 8.42 7.94 1v5nA13 LYS 29 HA 0.12 0.47 1.02 -0.75 4.32 5.18 1v5nA13 LYS 29 HB2 0.06 -0.09 0.09 -0.04 1.87 1.88 1v5nA13 LYS 29 HB3 0.05 0.02 -0.07 -0.04 1.79 1.74 1v5nA13 LYS 29 HG2 0.09 -0.02 -0.28 -0.04 1.46 1.21 1v5nA13 LYS 29 HG3 0.06 -0.06 -0.05 -0.04 1.46 1.36 1v5nA13 LYS 29 HD2 0.06 -0.04 -0.02 -0.04 1.69 1.65 1v5nA13 LYS 29 HD3 0.09 0.19 -0.13 -0.04 1.68 1.79 1v5nA13 LYS 29 HE2 0.04 -0.07 -0.02 -0.04 2.99 2.91 1v5nA13 LYS 29 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 1v5nA13 VAL 30 H -0.03 0.43 0.01 -0.55 8.24 8.09 1v5nA13 VAL 30 HA -0.08 0.22 0.86 -0.75 4.13 4.38 1v5nA13 VAL 30 HB -0.44 0.07 -0.21 -0.04 2.12 1.49 1v5nA13 VAL 30 HG13 -0.84 -0.05 -0.13 -0.04 0.97 -0.09 1v5nA13 VAL 30 HG23 -0.20 -0.00 -0.25 -0.04 0.95 0.46 1v5nA13 LYS 31 H -0.06 0.23 0.03 -0.55 8.42 8.06 1v5nA13 LYS 31 HA 0.02 0.22 0.83 -0.75 4.32 4.63 1v5nA13 LYS 31 HB2 -0.01 -0.02 -0.03 -0.04 1.87 1.77 1v5nA13 LYS 31 HB3 -0.03 -0.02 0.17 -0.04 1.79 1.88 1v5nA13 LYS 31 HG2 -0.02 -0.06 -0.02 -0.04 1.46 1.32 1v5nA13 LYS 31 HG3 -0.01 0.10 -0.16 -0.04 1.46 1.35 1v5nA13 LYS 31 HD2 0.01 0.11 -0.26 -0.04 1.69 1.52 1v5nA13 LYS 31 HD3 0.01 -0.10 -0.11 -0.04 1.68 1.43 1v5nA13 LYS 31 HE2 -0.03 -0.07 -0.02 -0.04 2.99 2.83 1v5nA13 LYS 31 HE3 -0.01 0.17 -0.09 -0.04 2.99 3.02 1v5nA13 HIS 32 H 0.10 0.17 -0.11 -0.55 8.41 8.03 1v5nA13 HIS 32 HA -0.03 0.15 0.35 -0.75 4.63 4.35 1v5nA13 HIS 32 HB2 0.02 0.03 -0.01 -0.04 3.26 3.27 1v5nA13 HIS 32 HB3 0.12 -0.07 -0.10 -0.04 3.20 3.11 1v5nA13 HIS 32 HD2 -0.02 0.06 -0.15 -0.04 6.97 6.82 1v5nA13 HIS 32 HE1 0.13 0.10 0.02 -0.04 7.75 7.96 1v5nA13 VAL 33 H -0.64 0.15 0.15 -0.55 8.24 7.35 1v5nA13 VAL 33 HA -0.08 0.20 0.52 -0.75 4.13 4.02 1v5nA13 VAL 33 HB -0.16 0.09 0.13 -0.04 2.12 2.13 1v5nA13 VAL 33 HG13 -0.27 0.01 0.08 -0.04 0.97 0.74 1v5nA13 VAL 33 HG23 -0.06 0.01 -0.02 -0.04 0.95 0.84 1v5nA13 LEU 34 H 0.12 0.07 0.02 -0.55 8.37 8.04 1v5nA13 LEU 34 HA 0.06 0.13 0.41 -0.75 4.35 4.20 1v5nA13 LEU 34 HB2 0.58 -0.09 0.06 -0.04 1.64 2.15 1v5nA13 LEU 34 HB3 0.18 0.07 0.02 -0.04 1.64 1.86 1v5nA13 LEU 34 HG 0.17 -0.06 0.06 -0.04 1.64 1.78 1v5nA13 LEU 34 HD13 0.29 0.01 0.08 -0.04 0.93 1.26 1v5nA13 LEU 34 HD23 0.09 0.02 0.07 -0.04 0.89 1.03 1v5nA13 HIS 35 H 0.32 -0.02 -0.75 -0.55 8.41 7.42 1v5nA13 HIS 35 HA -0.31 0.21 0.81 -0.75 4.63 4.59 1v5nA13 HIS 35 HB2 -0.52 -0.07 -0.14 -0.04 3.26 2.50 1v5nA13 HIS 35 HB3 -0.05 0.07 -0.00 -0.04 3.20 3.18 1v5nA13 HIS 35 HD2 -0.02 0.04 -0.12 -0.04 6.97 6.83 1v5nA13 HIS 35 HE1 -0.21 0.07 -0.01 -0.04 7.75 7.56 1v5nA13 GLU 36 H -0.05 0.34 -0.45 -0.55 8.60 7.89 1v5nA13 GLU 36 HA -0.04 0.18 0.27 -0.75 4.29 3.94 1v5nA13 GLU 36 HB2 -0.07 -0.04 -0.01 -0.04 2.09 1.93 1v5nA13 GLU 36 HB3 -0.06 0.05 0.18 -0.04 1.99 2.13 1v5nA13 GLU 36 HG2 -0.13 -0.06 -0.02 -0.04 2.34 2.09 1v5nA13 GLU 36 HG3 -0.12 -0.01 -0.14 -0.04 2.34 2.02 1v5nA13 GLU 37 H -0.31 -0.01 -0.60 -0.55 8.60 7.13 1v5nA13 GLU 37 HA -0.26 -0.02 0.28 -0.75 4.29 3.53 1v5nA13 GLU 37 HB2 -0.97 -0.03 -0.01 -0.04 2.09 1.04 1v5nA13 GLU 37 HB3 -1.09 -0.02 -0.06 -0.04 1.99 0.78 1v5nA13 GLU 37 HG2 -0.37 -0.01 -0.01 -0.04 2.34 1.91 1v5nA13 GLU 37 HG3 -0.27 0.00 0.02 -0.04 2.34 2.04 1v5nA13 HIS 38 H -0.37 0.47 -0.18 -0.55 8.41 7.78 1v5nA13 HIS 38 HA -0.01 0.18 0.78 -0.75 4.63 4.83 1v5nA13 HIS 38 HB2 0.10 -0.09 -0.15 -0.04 3.26 3.08 1v5nA13 HIS 38 HB3 0.02 -0.03 0.06 -0.04 3.20 3.21 1v5nA13 HIS 38 HD2 -0.05 0.28 -0.19 -0.04 6.97 6.97 1v5nA13 HIS 38 HE1 -0.06 0.02 -0.13 -0.04 7.75 7.54 1v5nA13 GLU 39 H 0.14 0.12 0.09 -0.55 8.60 8.40 1v5nA13 GLU 39 HA 0.08 0.19 1.08 -0.75 4.29 4.89 1v5nA13 GLU 39 HB2 0.06 -0.08 0.06 -0.04 2.09 2.09 1v5nA13 GLU 39 HB3 0.03 0.02 -0.30 -0.04 1.99 1.69 1v5nA13 GLU 39 HG2 0.02 -0.04 -0.35 -0.04 2.34 1.93 1v5nA13 GLU 39 HG3 0.05 -0.03 -0.24 -0.04 2.34 2.08 1v5nA13 LEU 40 H 0.08 0.16 0.16 -0.55 8.37 8.22 1v5nA13 LEU 40 HA 0.09 -0.03 0.17 -0.75 4.35 3.82 1v5nA13 LEU 40 HB2 0.02 -0.07 -0.10 -0.04 1.64 1.44 1v5nA13 LEU 40 HB3 0.15 -0.03 -0.40 -0.04 1.64 1.32 1v5nA13 LEU 40 HG 0.06 0.09 -0.17 -0.04 1.64 1.58 1v5nA13 LEU 40 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.74 1v5nA13 LEU 40 HD23 0.11 0.03 -0.02 -0.04 0.89 0.96 1v5nA13 GLU 41 H 0.15 0.45 0.00 -0.55 8.60 8.65 1v5nA13 GLU 41 HA 0.22 0.48 1.12 -0.75 4.29 5.36 1v5nA13 GLU 41 HB2 0.10 -0.05 0.01 -0.04 2.09 2.11 1v5nA13 GLU 41 HB3 0.12 -0.03 0.21 -0.04 1.99 2.25 1v5nA13 GLU 41 HG2 0.11 0.07 -0.09 -0.04 2.34 2.40 1v5nA13 GLU 41 HG3 0.11 0.05 0.01 -0.04 2.34 2.46 1v5nA13 LEU 42 H 0.27 0.48 0.12 -0.55 8.37 8.70 1v5nA13 LEU 42 HA -0.49 -0.19 0.18 -0.75 4.35 3.10 1v5nA13 LEU 42 HB2 -0.31 0.18 0.10 -0.04 1.64 1.57 1v5nA13 LEU 42 HB3 -0.03 0.02 0.12 -0.04 1.64 1.71 1v5nA13 LEU 42 HG -0.09 -0.05 -0.22 -0.04 1.64 1.25 1v5nA13 LEU 42 HD13 -1.05 -0.05 -0.11 -0.04 0.93 -0.32 1v5nA13 LEU 42 HD23 -0.86 0.04 -0.10 -0.04 0.89 -0.07 1v5nA13 THR 43 H 0.01 0.39 0.32 -0.55 8.28 8.45 1v5nA13 THR 43 HA 0.10 0.15 0.97 -0.75 4.39 4.86 1v5nA13 THR 43 HB 0.04 0.02 0.22 -0.04 4.32 4.56 1v5nA13 THR 43 HG23 -0.08 -0.05 -0.10 -0.04 1.22 0.94 1v5nA13 ARG 44 H -0.01 0.17 0.12 -0.55 8.46 8.18 1v5nA13 ARG 44 HA -0.25 0.04 0.36 -0.75 4.34 3.73 1v5nA13 ARG 44 HB2 -0.13 0.01 0.13 -0.04 1.90 1.87 1v5nA13 ARG 44 HB3 -0.25 -0.02 -0.09 -0.04 1.80 1.41 1v5nA13 ARG 44 HG2 -0.33 0.03 -0.07 -0.04 1.67 1.26 1v5nA13 ARG 44 HG3 -0.27 0.01 -0.01 -0.04 1.67 1.36 1v5nA13 ARG 44 HD2 -1.02 -0.03 -0.21 -0.04 3.22 1.92 1v5nA13 ARG 44 HD3 -1.43 0.06 -0.05 -0.04 3.22 1.76 1v5nA13 VAL 45 H -0.17 0.13 -0.01 -0.55 8.24 7.65 1v5nA13 VAL 45 HA -0.09 0.15 0.68 -0.75 4.13 4.11 1v5nA13 VAL 45 HB -0.15 -0.02 -0.28 -0.04 2.12 1.63 1v5nA13 VAL 45 HG13 0.01 -0.04 -0.24 -0.04 0.97 0.66 1v5nA13 VAL 45 HG23 -0.16 0.06 -0.40 -0.04 0.95 0.41 1v5nA13 GLN 46 H -0.04 0.20 0.11 -0.55 8.47 8.19 1v5nA13 GLN 46 HA -0.06 0.01 0.53 -0.75 4.36 4.08 1v5nA13 GLN 46 HB2 -0.04 0.02 0.12 -0.04 2.15 2.21 1v5nA13 GLN 46 HB3 -0.02 0.00 0.18 -0.04 2.02 2.15 1v5nA13 GLN 46 HG2 -0.01 0.05 -0.27 -0.04 2.40 2.14 1v5nA13 GLN 46 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.35 1v5nA13 GLN 46 HE21 -0.00 0.01 -0.10 -0.04 6.97 6.83 1v5nA13 GLN 46 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1v5nA13 VAL 47 H 0.04 0.14 0.04 -0.55 8.24 7.92 1v5nA13 VAL 47 HA 0.06 0.39 0.70 -0.75 4.13 4.53 1v5nA13 VAL 47 HB 0.01 -0.08 -0.03 -0.04 2.12 1.98 1v5nA13 VAL 47 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 1v5nA13 VAL 47 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.84 1v5nA13 TYR 48 H -0.17 0.35 0.20 -0.55 8.29 8.12 1v5nA13 TYR 48 HA -0.04 0.15 0.47 -0.75 4.56 4.39 1v5nA13 TYR 48 HB2 -0.08 -0.06 0.06 -0.04 3.06 2.94 1v5nA13 TYR 48 HB3 -0.06 0.13 -0.25 -0.04 2.98 2.76 1v5nA13 TYR 48 HD2 -0.11 0.01 -0.50 -0.04 7.15 6.50 1v5nA13 TYR 48 HE2 -0.22 -0.01 -0.31 -0.04 6.85 6.27 1v5nA13 THR 49 H 0.12 0.21 0.06 -0.55 8.28 8.12 1v5nA13 THR 49 HA -0.16 0.21 0.95 -0.75 4.39 4.63 1v5nA13 THR 49 HB -0.01 -0.01 0.10 -0.04 4.32 4.36 1v5nA13 THR 49 HG23 -0.03 0.03 -0.13 -0.04 1.22 1.05 1v5nA13 CYS 50 H -0.22 0.82 0.30 -0.55 8.50 8.86 1v5nA13 CYS 50 HA -0.09 0.09 0.37 -0.75 4.58 4.19 1v5nA13 CYS 50 HB2 -0.56 0.05 0.03 -0.04 2.97 2.45 1v5nA13 CYS 50 HB3 0.03 -0.18 0.22 -0.04 2.97 3.00 1v5nA13 ASP 51 H -0.20 0.26 0.21 -0.55 8.40 8.12 1v5nA13 ASP 51 HA -0.01 0.24 0.83 -0.75 4.63 4.94 1v5nA13 ASP 51 HB2 -0.27 0.02 0.19 -0.04 2.71 2.61 1v5nA13 ASP 51 HB3 0.07 0.03 0.24 -0.04 2.70 3.00 1v5nA13 LYS 52 H 0.01 -0.15 -0.32 -0.55 8.42 7.41 1v5nA13 LYS 52 HA 0.11 0.32 0.94 -0.75 4.32 4.93 1v5nA13 LYS 52 HB2 0.08 0.00 -0.07 -0.04 1.87 1.85 1v5nA13 LYS 52 HB3 0.11 -0.16 0.10 -0.04 1.79 1.81 1v5nA13 LYS 52 HG2 0.12 0.07 -0.10 -0.04 1.46 1.52 1v5nA13 LYS 52 HG3 0.30 0.02 0.02 -0.04 1.46 1.75 1v5nA13 LYS 52 HD2 0.40 -0.02 -0.09 -0.04 1.69 1.94 1v5nA13 LYS 52 HD3 0.14 -0.08 -0.05 -0.04 1.68 1.65 1v5nA13 LYS 52 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.97 1v5nA13 LYS 52 HE3 0.05 0.24 0.01 -0.04 2.99 3.25 1v5nA13 CYS 53 H 0.09 -0.09 0.11 -0.55 8.50 8.06 1v5nA13 CYS 53 HA 0.04 0.31 0.81 -0.75 4.58 4.99 1v5nA13 CYS 53 HB2 0.02 0.13 0.08 -0.04 2.97 3.16 1v5nA13 CYS 53 HB3 0.05 -0.00 -0.01 -0.04 2.97 2.96 1v5nA13 GLU 54 H 0.04 -0.18 -0.15 -0.55 8.60 7.77 1v5nA13 GLU 54 HA 0.01 0.21 0.30 -0.75 4.29 4.06 1v5nA13 GLU 54 HB2 0.02 0.29 0.22 -0.04 2.09 2.57 1v5nA13 GLU 54 HB3 0.01 -0.01 0.17 -0.04 1.99 2.12 1v5nA13 GLU 54 HG2 0.02 0.01 -0.12 -0.04 2.34 2.21 1v5nA13 GLU 54 HG3 0.03 -0.06 -0.58 -0.04 2.34 1.68 1v5nA13 GLU 55 H 0.08 -0.13 0.02 -0.55 8.60 8.03 1v5nA13 GLU 55 HA 0.02 0.31 0.91 -0.75 4.29 4.78 1v5nA13 GLU 55 HB2 0.14 -0.18 -0.07 -0.04 2.09 1.94 1v5nA13 GLU 55 HB3 0.02 0.06 0.03 -0.04 1.99 2.06 1v5nA13 GLU 55 HG2 0.01 0.14 -0.50 -0.04 2.34 1.95 1v5nA13 GLU 55 HG3 -0.05 -0.02 -0.09 -0.04 2.34 2.14 1v5nA13 GLU 56 H -0.00 0.24 0.18 -0.55 8.60 8.47 1v5nA13 GLU 56 HA -0.38 0.11 1.05 -0.75 4.29 4.33 1v5nA13 GLU 56 HB2 -0.12 0.04 0.15 -0.04 2.09 2.12 1v5nA13 GLU 56 HB3 -0.07 -0.04 0.21 -0.04 1.99 2.05 1v5nA13 GLU 56 HG2 -0.16 0.17 -0.26 -0.04 2.34 2.05 1v5nA13 GLU 56 HG3 -0.18 0.02 0.23 -0.04 2.34 2.36 1v5nA13 GLY 57 H -1.40 0.07 0.06 -0.55 8.43 6.61 1v5nA13 GLY 57 HA2 0.20 0.16 0.74 -0.51 4.01 4.61 1v5nA13 GLY 57 HA3 -0.00 0.02 0.33 -0.51 4.01 3.85 1v5nA13 THR 58 H 0.28 0.19 0.21 -0.55 8.28 8.41 1v5nA13 THR 58 HA 0.11 0.28 0.61 -0.75 4.39 4.64 1v5nA13 THR 58 HB -0.00 -0.01 0.10 -0.04 4.32 4.37 1v5nA13 THR 58 HG23 0.01 0.07 -0.06 -0.04 1.22 1.20 1v5nA13 ILE 59 H -0.09 0.41 0.31 -0.55 8.25 8.33 1v5nA13 ILE 59 HA -0.49 -0.05 0.30 -0.75 4.18 3.18 1v5nA13 ILE 59 HB -0.47 0.15 -0.01 -0.04 1.89 1.53 1v5nA13 ILE 59 HG12 -0.20 -0.02 -0.17 -0.04 1.49 1.05 1v5nA13 ILE 59 HG13 -0.46 -0.00 -0.04 -0.04 1.21 0.67 1v5nA13 ILE 59 HG23 -2.04 -0.02 0.12 -0.04 0.93 -1.05 1v5nA13 ILE 59 HD13 -0.30 -0.00 0.03 -0.04 0.88 0.57 1v5nA13 TRP 60 H 0.08 0.18 -0.56 -0.55 7.97 7.12 1v5nA13 TRP 60 HA -0.04 0.08 0.33 -0.75 4.62 4.23 1v5nA13 TRP 60 HB2 0.21 0.05 -0.18 -0.04 3.23 3.27 1v5nA13 TRP 60 HB3 0.19 -0.14 -0.05 -0.04 3.23 3.18 1v5nA13 TRP 60 HD1 0.24 -0.08 -0.05 -0.04 7.22 7.28 1v5nA13 TRP 60 HE1 -0.23 -0.01 -0.03 -0.04 10.20 9.89 1v5nA13 TRP 60 HE3 -0.06 -0.12 -0.18 -0.04 7.59 7.19 1v5nA13 TRP 60 HZ2 -0.10 -0.03 -0.20 -0.04 7.44 7.07 1v5nA13 TRP 60 HZ3 -0.03 0.07 -0.27 -0.04 7.13 6.85 1v5nA13 TRP 60 HH2 -0.02 0.02 -0.08 -0.04 7.19 7.07 1v5nA13 SER 61 H 0.22 0.29 0.02 -0.55 8.46 8.45 1v5nA13 SER 61 HA -0.20 0.18 0.50 -0.75 4.49 4.22 1v5nA13 SER 61 HB2 -0.88 -0.08 -0.12 -0.04 3.95 2.83 1v5nA13 SER 61 HB3 -1.71 0.11 0.01 -0.04 3.93 2.29 1v5nA13 TYR 62 H -0.00 0.29 -0.04 -0.55 8.29 7.99 1v5nA13 TYR 62 HA 0.02 0.07 0.20 -0.75 4.56 4.09 1v5nA13 TYR 62 HB2 -0.07 -0.10 -0.01 -0.04 3.06 2.83 1v5nA13 TYR 62 HB3 -0.02 0.01 -0.14 -0.04 2.98 2.79 1v5nA13 TYR 62 HD2 -0.02 -0.01 -0.38 -0.04 7.15 6.70 1v5nA13 TYR 62 HE2 -0.12 0.16 -0.10 -0.04 6.85 6.75 1v5nA13 HIS 63 H 0.13 0.45 0.32 -0.55 8.41 8.76 1v5nA13 HIS 63 HA -0.05 0.42 0.78 -0.75 4.63 5.02 1v5nA13 HIS 63 HB2 -0.09 -0.01 -0.12 -0.04 3.26 2.99 1v5nA13 HIS 63 HB3 -0.03 0.08 0.10 -0.04 3.20 3.31 1v5nA13 HIS 63 HD2 -0.05 0.03 -0.25 -0.04 6.97 6.66 1v5nA13 HIS 63 HE1 0.01 -0.00 -0.19 -0.04 7.75 7.52 1v5nA13 CYS 64 H -0.57 0.16 0.12 -0.55 8.50 7.66 1v5nA13 CYS 64 HA -0.10 0.27 0.98 -0.75 4.58 4.98 1v5nA13 CYS 64 HB2 0.00 0.15 -0.09 -0.04 2.97 2.99 1v5nA13 CYS 64 HB3 -0.13 -0.18 0.15 -0.04 2.97 2.76 1v5nA13 ASP 65 H -0.04 0.32 0.09 -0.55 8.40 8.22 1v5nA13 ASP 65 HA 0.07 0.11 0.46 -0.75 4.63 4.51 1v5nA13 ASP 65 HB2 0.10 0.03 0.10 -0.04 2.71 2.90 1v5nA13 ASP 65 HB3 0.03 0.04 0.12 -0.04 2.70 2.85 1v5nA13 GLU 66 H -0.05 -0.07 -1.11 -0.55 8.60 6.83 1v5nA13 GLU 66 HA -0.01 0.26 0.83 -0.75 4.29 4.62 1v5nA13 GLU 66 HB2 -0.09 -0.02 -0.23 -0.04 2.09 1.71 1v5nA13 GLU 66 HB3 0.03 -0.01 -0.11 -0.04 1.99 1.85 1v5nA13 GLU 66 HG2 -0.12 0.01 -0.06 -0.04 2.34 2.13 1v5nA13 GLU 66 HG3 -0.09 0.05 0.08 -0.04 2.34 2.35 1v5nA13 CYS 67 H 0.05 -0.09 0.06 -0.55 8.50 7.98 1v5nA13 CYS 67 HA 0.10 0.27 0.78 -0.75 4.58 4.98 1v5nA13 CYS 67 HB2 0.28 -0.05 0.02 -0.04 2.97 3.17 1v5nA13 CYS 67 HB3 0.21 0.07 0.11 -0.04 2.97 3.33 1v5nA13 ASP 68 H -0.04 0.18 0.12 -0.55 8.40 8.12 1v5nA13 ASP 68 HA -0.18 0.05 0.36 -0.75 4.63 4.11 1v5nA13 ASP 68 HB2 0.16 0.01 0.01 -0.04 2.71 2.85 1v5nA13 ASP 68 HB3 0.09 0.09 -0.17 -0.04 2.70 2.67 1v5nA13 PHE 69 H -0.13 -0.08 -0.18 -0.55 8.34 7.39 1v5nA13 PHE 69 HA -0.15 0.20 0.85 -0.75 4.62 4.77 1v5nA13 PHE 69 HB2 -0.73 0.05 -0.04 -0.04 3.15 2.39 1v5nA13 PHE 69 HB3 -0.64 -0.08 0.04 -0.04 3.06 2.35 1v5nA13 PHE 69 HD2 -0.27 0.02 -0.06 -0.04 7.28 6.93 1v5nA13 PHE 69 HE2 -0.23 -0.05 -0.06 -0.04 7.38 6.99 1v5nA13 PHE 69 HZ -0.06 0.03 -0.05 -0.04 7.32 7.19 1v5nA13 ASP 70 H -0.41 0.22 0.20 -0.55 8.40 7.86 1v5nA13 ASP 70 HA -0.19 0.39 0.69 -0.75 4.63 4.77 1v5nA13 ASP 70 HB2 -0.15 0.04 0.01 -0.04 2.71 2.56 1v5nA13 ASP 70 HB3 -0.34 -0.05 -0.12 -0.04 2.70 2.15 1v5nA13 LEU 71 H -0.19 0.19 0.09 -0.55 8.37 7.91 1v5nA13 LEU 71 HA -0.17 0.00 0.62 -0.75 4.35 4.05 1v5nA13 LEU 71 HB2 -0.05 0.08 -0.09 -0.04 1.64 1.54 1v5nA13 LEU 71 HB3 -0.03 -0.09 0.09 -0.04 1.64 1.57 1v5nA13 LEU 71 HG -0.71 0.22 -0.50 -0.04 1.64 0.62 1v5nA13 LEU 71 HD13 -0.60 0.01 -0.14 -0.04 0.93 0.15 1v5nA13 LEU 71 HD23 -0.33 -0.03 0.01 -0.04 0.89 0.50 1v5nA13 HIS 72 H 0.10 0.11 0.14 -0.55 8.41 8.22 1v5nA13 HIS 72 HA 0.21 0.27 0.74 -0.75 4.63 5.11 1v5nA13 HIS 72 HB2 0.04 -0.02 0.14 -0.04 3.26 3.39 1v5nA13 HIS 72 HB3 0.01 -0.09 0.07 -0.04 3.20 3.14 1v5nA13 HIS 72 HD2 0.15 0.04 0.04 -0.04 6.97 7.15 1v5nA13 HIS 72 HE1 -0.10 -0.10 -0.55 -0.04 7.75 6.95 1v5nA13 ALA 73 H 0.12 0.24 0.11 -0.55 8.40 8.32 1v5nA13 ALA 73 HA -0.14 0.12 0.36 -0.75 4.34 3.93 1v5nA13 ALA 73 HB3 -1.21 0.06 0.06 -0.04 1.41 0.28 1v5nA13 LYS 74 H -0.20 0.03 -0.08 -0.55 8.42 7.63 1v5nA13 LYS 74 HA -0.29 0.17 0.54 -0.75 4.32 3.99 1v5nA13 LYS 74 HB2 -0.11 0.11 0.03 -0.04 1.87 1.86 1v5nA13 LYS 74 HB3 -0.17 0.04 0.08 -0.04 1.79 1.70 1v5nA13 LYS 74 HG2 -0.10 -0.29 0.08 -0.04 1.46 1.11 1v5nA13 LYS 74 HG3 -0.07 0.13 -0.09 -0.04 1.46 1.38 1v5nA13 LYS 74 HD2 -0.09 0.02 0.02 -0.04 1.69 1.60 1v5nA13 LYS 74 HD3 -0.18 -0.02 0.01 -0.04 1.68 1.45 1v5nA13 LYS 74 HE2 -0.07 0.05 0.02 -0.04 2.99 2.96 1v5nA13 LYS 74 HE3 -0.06 0.03 -0.01 -0.04 2.99 2.91 1v5nA13 CYS 75 H 0.02 -0.13 -0.22 -0.55 8.50 7.63 1v5nA13 CYS 75 HA 0.03 0.21 0.39 -0.75 4.58 4.45 1v5nA13 CYS 75 HB2 0.16 -0.19 0.14 -0.04 2.97 3.04 1v5nA13 CYS 75 HB3 0.16 0.04 -0.03 -0.04 2.97 3.10 1v5nA13 ALA 76 H 0.05 0.38 -0.30 -0.55 8.40 7.98 1v5nA13 ALA 76 HA 0.12 -0.04 0.28 -0.75 4.34 3.94 1v5nA13 ALA 76 HB3 -0.36 0.01 -0.06 -0.04 1.41 0.96 1v5nA13 LEU 77 H -0.13 0.22 -0.30 -0.55 8.37 7.61 1v5nA13 LEU 77 HA -0.12 -0.00 0.38 -0.75 4.35 3.85 1v5nA13 LEU 77 HB2 -0.22 0.02 0.27 -0.04 1.64 1.67 1v5nA13 LEU 77 HB3 -0.12 -0.03 0.00 -0.04 1.64 1.45 1v5nA13 LEU 77 HG -0.18 -0.03 0.07 -0.04 1.64 1.46 1v5nA13 LEU 77 HD13 -0.67 -0.03 -0.02 -0.04 0.93 0.17 1v5nA13 LEU 77 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.82 1v5nA13 ASN 78 H -0.09 0.66 0.07 -0.55 8.53 8.62 1v5nA13 ASN 78 HA -0.06 0.16 0.84 -0.75 4.76 4.95 1v5nA13 ASN 78 HB2 -0.04 0.03 -0.04 -0.04 2.88 2.80 1v5nA13 ASN 78 HB3 -0.06 -0.05 -0.02 -0.04 2.79 2.63 1v5nA13 ASN 78 HD21 -0.03 0.08 -0.16 -0.04 7.03 6.88 1v5nA13 ASN 78 HD22 -0.03 -0.00 0.03 -0.04 7.74 7.69 1v5nA13 GLU 79 H -0.05 0.15 0.09 -0.55 8.60 8.25 1v5nA13 GLU 79 HA -0.02 0.13 0.82 -0.75 4.29 4.47 1v5nA13 GLU 79 HB2 -0.07 0.04 0.07 -0.04 2.09 2.08 1v5nA13 GLU 79 HB3 -0.04 -0.00 0.20 -0.04 1.99 2.10 1v5nA13 GLU 79 HG2 -0.02 -0.02 -0.14 -0.04 2.34 2.12 1v5nA13 GLU 79 HG3 -0.03 -0.02 0.01 -0.04 2.34 2.26 1v5nA13 ASP 80 H -0.01 0.26 0.02 -0.55 8.40 8.11 1v5nA13 ASP 80 HA -0.01 0.03 0.40 -0.75 4.63 4.29 1v5nA13 ASP 80 HB2 -0.02 0.20 -0.33 -0.04 2.71 2.52 1v5nA13 ASP 80 HB3 -0.02 -0.03 -0.10 -0.04 2.70 2.51 1v5nA13 THR 81 H -0.01 0.20 -0.02 -0.55 8.28 7.90 1v5nA13 THR 81 HA -0.02 0.18 0.93 -0.75 4.39 4.72 1v5nA13 THR 81 HB 0.00 -0.07 -0.05 -0.04 4.32 4.17 1v5nA13 THR 81 HG23 0.00 0.01 0.07 -0.04 1.22 1.26 1v5nA13 LYS 82 H -0.01 0.14 -0.11 -0.55 8.42 7.88 1v5nA13 LYS 82 HA -0.01 -0.01 0.34 -0.75 4.32 3.90 1v5nA13 LYS 82 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.84 1v5nA13 LYS 82 HB3 -0.01 0.03 0.07 -0.04 1.79 1.84 1v5nA13 LYS 82 HG2 -0.01 0.06 -0.40 -0.04 1.46 1.06 1v5nA13 LYS 82 HG3 -0.01 0.10 -0.06 -0.04 1.46 1.45 1v5nA13 LYS 82 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.64 1v5nA13 LYS 82 HD3 -0.02 -0.11 0.03 -0.04 1.68 1.53 1v5nA13 LYS 82 HE2 -0.01 0.02 -0.10 -0.04 2.99 2.85 1v5nA13 LYS 82 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.87 1v5nA13 GLU 83 H -0.00 0.00 0.20 -0.55 8.60 8.25 1v5nA13 GLU 83 HA -0.01 0.26 0.81 -0.75 4.29 4.60 1v5nA13 GLU 83 HB2 -0.00 0.05 0.04 -0.04 2.09 2.13 1v5nA13 GLU 83 HB3 -0.00 0.06 0.08 -0.04 1.99 2.08 1v5nA13 GLU 83 HG2 -0.00 0.04 0.05 -0.04 2.34 2.39 1v5nA13 GLU 83 HG3 -0.00 -0.18 0.21 -0.04 2.34 2.33 1v5nA13 SER 84 H -0.00 -0.05 0.12 -0.55 8.46 7.99 1v5nA13 SER 84 HA -0.00 0.06 0.37 -0.75 4.49 4.16 1v5nA13 SER 84 HB2 -0.00 -0.10 0.12 -0.04 3.95 3.94 1v5nA13 SER 84 HB3 -0.00 0.12 -0.08 -0.04 3.93 3.93 1v5nA13 GLY 85 H -0.00 -0.05 -0.22 -0.55 8.43 7.61 1v5nA13 GLY 85 HA2 -0.01 -0.02 0.12 -0.51 4.01 3.59 1v5nA13 GLY 85 HA3 -0.00 0.28 0.89 -0.51 4.01 4.67 1v5nA13 PRO 86 HA 0.01 0.03 0.43 -0.51 4.44 4.40 1v5nA13 PRO 86 HB2 0.01 0.02 -0.07 -0.04 2.28 2.20 1v5nA13 PRO 86 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 1v5nA13 PRO 86 HG2 0.00 0.04 0.03 -0.04 2.03 2.07 1v5nA13 PRO 86 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1v5nA13 PRO 86 HD2 0.00 0.25 0.26 -0.04 3.68 4.15 1v5nA13 PRO 86 HD3 0.00 0.09 0.17 -0.04 3.65 3.87 1v5nA13 SER 87 H 0.01 0.19 0.15 -0.55 8.46 8.26 1v5nA13 SER 87 HA 0.00 0.17 0.76 -0.75 4.49 4.67 1v5nA13 SER 87 HB2 0.01 -0.03 0.02 -0.04 3.95 3.90 1v5nA13 SER 87 HB3 0.00 -0.00 -0.06 -0.04 3.93 3.83 1v5nA13 SER 88 H 0.01 0.26 0.07 -0.55 8.46 8.25 1v5nA13 SER 88 HA 0.01 0.12 0.93 -0.75 4.49 4.79 1v5nA13 SER 88 HB2 0.01 0.03 -0.10 -0.04 3.95 3.85 1v5nA13 SER 88 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 1v5nA13 GLY 89 H 0.01 0.15 0.01 -0.55 8.43 8.05 1v5nA13 GLY 89 HA2 0.00 0.06 0.14 -0.51 4.01 3.71 1v5nA13 GLY 89 HA3 0.00 0.23 0.59 -0.51 4.01 4.32