============================================================================= 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 -5.721 -1.937 8.946 -99.200 -91.000 TRP 26 1.040 -14.431 6.205 6.028 -99.200 -91.000 TRP6 26 1.020 -12.106 6.136 6.420 -99.200 -91.000 HIS 32 0.900 -9.935 15.882 -4.049 -99.200 -91.000 HIS 35 0.900 -7.640 12.733 -10.613 -99.200 -91.000 HIS 38 0.900 -10.339 10.486 -14.888 -99.200 -91.000 TYR 48 0.840 -2.238 8.360 1.454 -99.200 -91.000 TRP 60 1.040 -8.879 2.951 5.414 -99.200 -91.000 TRP6 60 1.020 -9.743 1.604 3.680 -99.200 -91.000 TYR 62 0.840 -11.632 7.608 -1.287 -99.200 -91.000 HIS 63 0.900 -3.490 4.489 -7.289 -99.200 -91.000 PHE 69 1.000 -5.227 13.652 -7.226 -99.200 -91.000 HIS 72 0.900 -4.455 12.310 4.050 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v5nA18 GLY 1 HA2 -0.00 -0.07 0.20 -0.51 4.01 3.63 1v5nA18 GLY 1 HA3 -0.00 -0.03 0.17 -0.51 4.01 3.63 1v5nA18 SER 2 H -0.00 0.15 0.11 -0.55 8.46 8.17 1v5nA18 SER 2 HA -0.00 0.18 0.96 -0.75 4.49 4.87 1v5nA18 SER 2 HB2 -0.00 0.03 0.02 -0.04 3.95 3.96 1v5nA18 SER 2 HB3 -0.00 0.04 -0.08 -0.04 3.93 3.85 1v5nA18 SER 3 H -0.00 0.16 0.15 -0.55 8.46 8.22 1v5nA18 SER 3 HA -0.00 0.08 0.74 -0.75 4.49 4.56 1v5nA18 SER 3 HB2 -0.00 -0.00 0.05 -0.04 3.95 3.96 1v5nA18 SER 3 HB3 -0.00 -0.01 0.15 -0.04 3.93 4.03 1v5nA18 GLY 4 H -0.00 0.09 0.11 -0.55 8.43 8.08 1v5nA18 GLY 4 HA2 -0.00 0.23 0.86 -0.51 4.01 4.59 1v5nA18 GLY 4 HA3 -0.00 0.00 0.37 -0.51 4.01 3.87 1v5nA18 SER 5 H -0.00 0.27 0.19 -0.55 8.46 8.38 1v5nA18 SER 5 HA -0.00 0.11 0.65 -0.75 4.49 4.49 1v5nA18 SER 5 HB2 -0.00 0.14 -0.11 -0.04 3.95 3.93 1v5nA18 SER 5 HB3 -0.00 0.01 -0.08 -0.04 3.93 3.82 1v5nA18 SER 6 H -0.01 0.09 0.15 -0.55 8.46 8.16 1v5nA18 SER 6 HA -0.00 0.21 0.85 -0.75 4.49 4.79 1v5nA18 SER 6 HB2 -0.01 0.02 0.07 -0.04 3.95 3.99 1v5nA18 SER 6 HB3 -0.01 0.04 0.02 -0.04 3.93 3.94 1v5nA18 GLY 7 H -0.01 0.02 0.09 -0.55 8.43 7.99 1v5nA18 GLY 7 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 1v5nA18 GLY 7 HA3 -0.01 0.19 0.97 -0.51 4.01 4.66 1v5nA18 THR 8 H -0.01 0.17 0.08 -0.55 8.28 7.97 1v5nA18 THR 8 HA -0.01 0.07 0.47 -0.75 4.39 4.17 1v5nA18 THR 8 HB -0.01 0.06 0.08 -0.04 4.32 4.41 1v5nA18 THR 8 HG23 -0.01 0.00 0.03 -0.04 1.22 1.20 1v5nA18 GLU 9 H -0.01 0.12 0.14 -0.55 8.60 8.31 1v5nA18 GLU 9 HA -0.01 0.19 0.84 -0.75 4.29 4.56 1v5nA18 GLU 9 HB2 -0.01 -0.02 -0.05 -0.04 2.09 1.97 1v5nA18 GLU 9 HB3 -0.01 -0.04 -0.05 -0.04 1.99 1.84 1v5nA18 GLU 9 HG2 -0.01 0.05 -0.17 -0.04 2.34 2.16 1v5nA18 GLU 9 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.25 1v5nA18 GLU 10 H -0.01 0.12 0.10 -0.55 8.60 8.26 1v5nA18 GLU 10 HA -0.01 0.18 0.59 -0.75 4.29 4.30 1v5nA18 GLU 10 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 1v5nA18 GLU 10 HB3 -0.01 -0.06 0.13 -0.04 1.99 2.01 1v5nA18 GLU 10 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 1v5nA18 GLU 10 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 1v5nA18 ARG 11 H -0.01 0.09 0.07 -0.55 8.46 8.06 1v5nA18 ARG 11 HA -0.01 0.21 0.82 -0.75 4.34 4.60 1v5nA18 ARG 11 HB2 -0.01 0.01 0.21 -0.04 1.90 2.06 1v5nA18 ARG 11 HB3 -0.01 -0.07 0.09 -0.04 1.80 1.76 1v5nA18 ARG 11 HG2 -0.01 0.04 0.02 -0.04 1.67 1.68 1v5nA18 ARG 11 HG3 -0.01 0.02 -0.10 -0.04 1.67 1.55 1v5nA18 ARG 11 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.19 1v5nA18 ARG 11 HD3 -0.01 0.05 0.01 -0.04 3.22 3.23 1v5nA18 LEU 12 H -0.02 0.35 0.01 -0.55 8.37 8.17 1v5nA18 LEU 12 HA -0.03 0.13 0.62 -0.75 4.35 4.32 1v5nA18 LEU 12 HB2 -0.01 0.08 0.10 -0.04 1.64 1.77 1v5nA18 LEU 12 HB3 -0.02 -0.08 0.14 -0.04 1.64 1.64 1v5nA18 LEU 12 HG -0.02 -0.04 -0.19 -0.04 1.64 1.35 1v5nA18 LEU 12 HD13 -0.01 0.03 -0.17 -0.04 0.93 0.73 1v5nA18 LEU 12 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1v5nA18 LYS 13 H -0.02 0.28 -0.67 -0.55 8.42 7.46 1v5nA18 LYS 13 HA -0.03 0.11 0.32 -0.75 4.32 3.98 1v5nA18 LYS 13 HB2 -0.02 0.03 0.06 -0.04 1.87 1.90 1v5nA18 LYS 13 HB3 -0.03 -0.08 0.12 -0.04 1.79 1.76 1v5nA18 LYS 13 HG2 -0.02 0.02 -0.16 -0.04 1.46 1.26 1v5nA18 LYS 13 HG3 -0.02 0.03 0.01 -0.04 1.46 1.44 1v5nA18 LYS 13 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.67 1v5nA18 LYS 13 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 1v5nA18 LYS 13 HE2 -0.02 -0.07 -0.01 -0.04 2.99 2.85 1v5nA18 LYS 13 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 1v5nA18 GLU 14 H -0.04 0.14 -0.04 -0.55 8.60 8.11 1v5nA18 GLU 14 HA -0.06 0.10 0.36 -0.75 4.29 3.94 1v5nA18 GLU 14 HB2 -0.04 0.02 0.13 -0.04 2.09 2.16 1v5nA18 GLU 14 HB3 -0.06 -0.05 0.08 -0.04 1.99 1.91 1v5nA18 GLU 14 HG2 -0.07 0.01 -0.08 -0.04 2.34 2.17 1v5nA18 GLU 14 HG3 -0.04 0.03 0.03 -0.04 2.34 2.31 1v5nA18 ILE 15 H -0.09 0.06 -0.19 -0.55 8.25 7.48 1v5nA18 ILE 15 HA -0.25 0.04 0.33 -0.75 4.18 3.55 1v5nA18 ILE 15 HB -0.08 0.06 0.06 -0.04 1.89 1.88 1v5nA18 ILE 15 HG12 -0.07 -0.09 0.05 -0.04 1.49 1.34 1v5nA18 ILE 15 HG13 -0.04 0.03 0.02 -0.04 1.21 1.18 1v5nA18 ILE 15 HG23 -0.20 0.01 -0.04 -0.04 0.93 0.65 1v5nA18 ILE 15 HD13 -0.09 0.01 0.01 -0.04 0.88 0.78 1v5nA18 GLU 16 H -0.10 0.56 -0.34 -0.55 8.60 8.18 1v5nA18 GLU 16 HA -0.02 -0.03 0.41 -0.75 4.29 3.91 1v5nA18 GLU 16 HB2 -0.04 0.24 0.24 -0.04 2.09 2.49 1v5nA18 GLU 16 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.91 1v5nA18 GLU 16 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.28 1v5nA18 GLU 16 HG3 -0.02 0.04 0.08 -0.04 2.34 2.40 1v5nA18 ALA 17 H -0.09 0.56 -0.02 -0.55 8.40 8.30 1v5nA18 ALA 17 HA -0.03 -0.02 0.38 -0.75 4.34 3.91 1v5nA18 ALA 17 HB3 -0.06 0.01 0.11 -0.04 1.41 1.44 1v5nA18 LYS 18 H -0.21 0.40 -0.21 -0.55 8.42 7.84 1v5nA18 LYS 18 HA -0.11 -0.00 0.36 -0.75 4.32 3.82 1v5nA18 LYS 18 HB2 -0.49 0.26 0.20 -0.04 1.87 1.80 1v5nA18 LYS 18 HB3 -0.28 -0.02 -0.01 -0.04 1.79 1.44 1v5nA18 LYS 18 HG2 -0.15 -0.03 0.02 -0.04 1.46 1.25 1v5nA18 LYS 18 HG3 -0.10 -0.01 0.04 -0.04 1.46 1.35 1v5nA18 LYS 18 HD2 -0.12 -0.04 -0.02 -0.04 1.69 1.47 1v5nA18 LYS 18 HD3 -0.18 -0.00 -0.13 -0.04 1.68 1.33 1v5nA18 LYS 18 HE2 -0.08 -0.07 -0.09 -0.04 2.99 2.72 1v5nA18 LYS 18 HE3 -0.08 -0.00 -0.04 -0.04 2.99 2.83 1v5nA18 TYR 19 H -0.39 0.37 -0.19 -0.55 8.29 7.53 1v5nA18 TYR 19 HA 0.02 0.04 0.55 -0.75 4.56 4.42 1v5nA18 TYR 19 HB2 -0.18 0.08 0.21 -0.04 3.06 3.13 1v5nA18 TYR 19 HB3 -0.32 0.04 0.10 -0.04 2.98 2.75 1v5nA18 TYR 19 HD2 -0.15 -0.01 -0.01 -0.04 7.15 6.94 1v5nA18 TYR 19 HE2 -0.09 -0.05 -0.05 -0.04 6.85 6.62 1v5nA18 ASP 20 H 0.10 0.76 0.11 -0.55 8.40 8.82 1v5nA18 ASP 20 HA 0.26 0.02 0.30 -0.75 4.63 4.45 1v5nA18 ASP 20 HB2 0.03 0.07 0.14 -0.04 2.71 2.91 1v5nA18 ASP 20 HB3 0.04 -0.01 -0.06 -0.04 2.70 2.64 1v5nA18 GLU 21 H 0.00 0.54 -0.46 -0.55 8.60 8.13 1v5nA18 GLU 21 HA -0.05 -0.01 0.36 -0.75 4.29 3.83 1v5nA18 GLU 21 HB2 -0.03 -0.03 0.08 -0.04 2.09 2.07 1v5nA18 GLU 21 HB3 -0.02 0.24 0.09 -0.04 1.99 2.26 1v5nA18 GLU 21 HG2 -0.04 -0.00 -0.19 -0.04 2.34 2.07 1v5nA18 GLU 21 HG3 -0.03 -0.05 0.05 -0.04 2.34 2.27 1v5nA18 ILE 22 H -0.02 0.55 -0.26 -0.55 8.25 7.96 1v5nA18 ILE 22 HA -0.22 0.03 0.59 -0.75 4.18 3.83 1v5nA18 ILE 22 HB -0.01 0.14 0.17 -0.04 1.89 2.15 1v5nA18 ILE 22 HG12 0.03 -0.07 0.06 -0.04 1.49 1.47 1v5nA18 ILE 22 HG13 0.04 0.14 0.16 -0.04 1.21 1.50 1v5nA18 ILE 22 HG23 -0.19 -0.04 0.04 -0.04 0.93 0.70 1v5nA18 ILE 22 HD13 0.21 -0.04 0.06 -0.04 0.88 1.06 1v5nA18 ALA 23 H -0.32 0.41 -0.16 -0.55 8.40 7.79 1v5nA18 ALA 23 HA -2.37 0.04 0.83 -0.75 4.34 2.07 1v5nA18 ALA 23 HB3 -0.77 0.01 0.10 -0.04 1.41 0.70 1v5nA18 LYS 24 H -0.39 0.22 -0.60 -0.55 8.42 7.09 1v5nA18 LYS 24 HA -0.08 0.09 0.42 -0.75 4.32 4.00 1v5nA18 LYS 24 HB2 -0.11 0.01 0.10 -0.04 1.87 1.83 1v5nA18 LYS 24 HB3 -0.04 -0.06 -0.03 -0.04 1.79 1.62 1v5nA18 LYS 24 HG2 -0.05 -0.04 -0.02 -0.04 1.46 1.32 1v5nA18 LYS 24 HG3 -0.09 0.12 0.19 -0.04 1.46 1.63 1v5nA18 LYS 24 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.58 1v5nA18 LYS 24 HD3 -0.03 -0.07 0.01 -0.04 1.68 1.55 1v5nA18 LYS 24 HE2 -0.03 -0.09 0.04 -0.04 2.99 2.87 1v5nA18 LYS 24 HE3 -0.05 0.29 0.18 -0.04 2.99 3.36 1v5nA18 ASP 25 H -0.10 0.06 -0.10 -0.55 8.40 7.71 1v5nA18 ASP 25 HA 0.06 0.16 0.62 -0.75 4.63 4.71 1v5nA18 ASP 25 HB2 0.07 -0.02 0.03 -0.04 2.71 2.75 1v5nA18 ASP 25 HB3 0.23 -0.01 -0.01 -0.04 2.70 2.87 1v5nA18 TRP 26 H 0.16 -0.09 -0.26 -0.55 7.97 7.23 1v5nA18 TRP 26 HA -0.05 -0.00 0.34 -0.75 4.62 4.15 1v5nA18 TRP 26 HB2 -0.35 0.10 0.10 -0.04 3.23 3.04 1v5nA18 TRP 26 HB3 -0.25 -0.00 0.02 -0.04 3.23 2.96 1v5nA18 TRP 26 HD1 -0.07 -0.11 -0.01 -0.04 7.22 6.99 1v5nA18 TRP 26 HE1 -0.05 -0.02 0.05 -0.04 10.20 10.14 1v5nA18 TRP 26 HE3 -1.25 0.02 -0.02 -0.04 7.59 6.30 1v5nA18 TRP 26 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 1v5nA18 TRP 26 HZ3 -0.90 -0.03 -0.03 -0.04 7.13 6.12 1v5nA18 TRP 26 HH2 0.03 -0.03 -0.03 -0.04 7.19 7.12 1v5nA18 PRO 27 HA 0.09 0.12 0.40 -0.51 4.44 4.55 1v5nA18 PRO 27 HB2 0.10 -0.05 0.03 -0.04 2.28 2.31 1v5nA18 PRO 27 HB3 0.07 0.06 0.13 -0.04 2.02 2.24 1v5nA18 PRO 27 HG2 0.13 -0.05 -0.18 -0.04 2.03 1.89 1v5nA18 PRO 27 HG3 0.04 0.05 0.02 -0.04 2.03 2.09 1v5nA18 PRO 27 HD2 0.11 -0.01 0.14 -0.04 3.68 3.88 1v5nA18 PRO 27 HD3 0.10 0.21 0.16 -0.04 3.65 4.08 1v5nA18 LYS 28 H 0.09 0.09 0.17 -0.55 8.42 8.22 1v5nA18 LYS 28 HA 0.10 0.19 0.76 -0.75 4.32 4.62 1v5nA18 LYS 28 HB2 0.08 -0.03 0.14 -0.04 1.87 2.02 1v5nA18 LYS 28 HB3 0.09 -0.01 0.02 -0.04 1.79 1.86 1v5nA18 LYS 28 HG2 0.07 0.06 -0.07 -0.04 1.46 1.49 1v5nA18 LYS 28 HG3 0.06 -0.02 0.02 -0.04 1.46 1.48 1v5nA18 LYS 28 HD2 0.08 -0.04 0.02 -0.04 1.69 1.70 1v5nA18 LYS 28 HD3 0.09 0.04 0.05 -0.04 1.68 1.82 1v5nA18 LYS 28 HE2 0.07 -0.04 -0.01 -0.04 2.99 2.98 1v5nA18 LYS 28 HE3 0.11 -0.03 -0.00 -0.04 2.99 3.03 1v5nA18 LYS 29 H 0.11 0.05 0.10 -0.55 8.42 8.12 1v5nA18 LYS 29 HA 0.16 0.48 1.02 -0.75 4.32 5.23 1v5nA18 LYS 29 HB2 0.07 -0.09 0.10 -0.04 1.87 1.91 1v5nA18 LYS 29 HB3 0.06 0.01 -0.07 -0.04 1.79 1.75 1v5nA18 LYS 29 HG2 0.09 -0.03 -0.26 -0.04 1.46 1.23 1v5nA18 LYS 29 HG3 0.06 -0.06 -0.04 -0.04 1.46 1.38 1v5nA18 LYS 29 HD2 0.07 -0.08 0.01 -0.04 1.69 1.65 1v5nA18 LYS 29 HD3 0.10 0.29 -0.07 -0.04 1.68 1.96 1v5nA18 LYS 29 HE2 0.06 -0.00 0.02 -0.04 2.99 3.02 1v5nA18 LYS 29 HE3 0.06 -0.07 -0.03 -0.04 2.99 2.92 1v5nA18 VAL 30 H 0.02 0.44 -0.01 -0.55 8.24 8.13 1v5nA18 VAL 30 HA -0.07 0.22 0.86 -0.75 4.13 4.39 1v5nA18 VAL 30 HB -0.50 0.04 -0.28 -0.04 2.12 1.34 1v5nA18 VAL 30 HG13 -0.77 -0.04 -0.18 -0.04 0.97 -0.07 1v5nA18 VAL 30 HG23 -0.22 -0.02 -0.27 -0.04 0.95 0.40 1v5nA18 LYS 31 H -0.05 0.23 0.02 -0.55 8.42 8.06 1v5nA18 LYS 31 HA 0.02 0.23 0.81 -0.75 4.32 4.63 1v5nA18 LYS 31 HB2 -0.00 -0.00 -0.04 -0.04 1.87 1.79 1v5nA18 LYS 31 HB3 -0.02 -0.02 0.16 -0.04 1.79 1.86 1v5nA18 LYS 31 HG2 -0.02 -0.05 -0.02 -0.04 1.46 1.32 1v5nA18 LYS 31 HG3 -0.02 0.02 -0.22 -0.04 1.46 1.20 1v5nA18 LYS 31 HD2 -0.02 0.11 -0.01 -0.04 1.69 1.73 1v5nA18 LYS 31 HD3 0.01 0.01 -0.18 -0.04 1.68 1.49 1v5nA18 LYS 31 HE2 -0.01 -0.08 -0.05 -0.04 2.99 2.81 1v5nA18 LYS 31 HE3 0.00 0.11 -0.08 -0.04 2.99 2.98 1v5nA18 HIS 32 H 0.11 0.20 -0.08 -0.55 8.41 8.10 1v5nA18 HIS 32 HA -0.03 0.17 0.38 -0.75 4.63 4.40 1v5nA18 HIS 32 HB2 0.03 0.04 -0.02 -0.04 3.26 3.26 1v5nA18 HIS 32 HB3 0.13 -0.10 -0.10 -0.04 3.20 3.09 1v5nA18 HIS 32 HD2 -0.04 0.07 -0.14 -0.04 6.97 6.81 1v5nA18 HIS 32 HE1 0.12 0.09 0.01 -0.04 7.75 7.92 1v5nA18 VAL 33 H -0.57 0.18 0.15 -0.55 8.24 7.45 1v5nA18 VAL 33 HA -0.07 0.19 0.47 -0.75 4.13 3.96 1v5nA18 VAL 33 HB -0.14 0.08 0.12 -0.04 2.12 2.14 1v5nA18 VAL 33 HG13 -0.29 -0.04 0.10 -0.04 0.97 0.70 1v5nA18 VAL 33 HG23 -0.05 0.02 -0.11 -0.04 0.95 0.77 1v5nA18 LEU 34 H 0.16 0.08 -0.01 -0.55 8.37 8.05 1v5nA18 LEU 34 HA 0.05 0.14 0.42 -0.75 4.35 4.21 1v5nA18 LEU 34 HB2 0.54 -0.08 0.04 -0.04 1.64 2.10 1v5nA18 LEU 34 HB3 0.17 0.07 0.04 -0.04 1.64 1.88 1v5nA18 LEU 34 HG 0.19 -0.07 0.07 -0.04 1.64 1.79 1v5nA18 LEU 34 HD13 0.28 0.02 0.07 -0.04 0.93 1.26 1v5nA18 LEU 34 HD23 0.08 0.02 0.05 -0.04 0.89 1.01 1v5nA18 HIS 35 H 0.29 -0.01 -0.73 -0.55 8.41 7.42 1v5nA18 HIS 35 HA -0.31 0.21 0.82 -0.75 4.63 4.60 1v5nA18 HIS 35 HB2 -0.41 -0.06 -0.13 -0.04 3.26 2.62 1v5nA18 HIS 35 HB3 -0.02 0.05 -0.00 -0.04 3.20 3.19 1v5nA18 HIS 35 HD2 -0.01 0.03 -0.13 -0.04 6.97 6.81 1v5nA18 HIS 35 HE1 -0.23 0.08 -0.00 -0.04 7.75 7.55 1v5nA18 GLU 36 H -0.05 0.30 -0.45 -0.55 8.60 7.85 1v5nA18 GLU 36 HA -0.04 0.14 0.25 -0.75 4.29 3.89 1v5nA18 GLU 36 HB2 -0.06 -0.04 -0.02 -0.04 2.09 1.93 1v5nA18 GLU 36 HB3 -0.06 0.05 0.17 -0.04 1.99 2.11 1v5nA18 GLU 36 HG2 -0.12 -0.00 -0.02 -0.04 2.34 2.16 1v5nA18 GLU 36 HG3 -0.12 -0.02 -0.15 -0.04 2.34 2.01 1v5nA18 GLU 37 H -0.31 -0.02 -0.64 -0.55 8.60 7.09 1v5nA18 GLU 37 HA -0.24 -0.02 0.28 -0.75 4.29 3.56 1v5nA18 GLU 37 HB2 -1.03 -0.03 0.01 -0.04 2.09 1.00 1v5nA18 GLU 37 HB3 -1.04 -0.02 -0.05 -0.04 1.99 0.85 1v5nA18 GLU 37 HG2 -0.38 0.00 -0.01 -0.04 2.34 1.91 1v5nA18 GLU 37 HG3 -0.39 -0.01 -0.00 -0.04 2.34 1.90 1v5nA18 HIS 38 H -0.42 0.39 -0.14 -0.55 8.41 7.70 1v5nA18 HIS 38 HA -0.01 0.20 0.82 -0.75 4.63 4.88 1v5nA18 HIS 38 HB2 0.10 -0.08 -0.14 -0.04 3.26 3.11 1v5nA18 HIS 38 HB3 0.02 -0.03 0.07 -0.04 3.20 3.23 1v5nA18 HIS 38 HD2 -0.05 0.29 -0.29 -0.04 6.97 6.87 1v5nA18 HIS 38 HE1 -0.06 0.02 -0.12 -0.04 7.75 7.55 1v5nA18 GLU 39 H 0.16 0.13 0.08 -0.55 8.60 8.41 1v5nA18 GLU 39 HA 0.09 0.26 1.06 -0.75 4.29 4.95 1v5nA18 GLU 39 HB2 0.07 -0.06 0.08 -0.04 2.09 2.14 1v5nA18 GLU 39 HB3 0.05 -0.05 -0.28 -0.04 1.99 1.68 1v5nA18 GLU 39 HG2 0.03 -0.04 -0.38 -0.04 2.34 1.91 1v5nA18 GLU 39 HG3 0.05 -0.00 -0.32 -0.04 2.34 2.03 1v5nA18 LEU 40 H 0.10 0.21 0.16 -0.55 8.37 8.29 1v5nA18 LEU 40 HA 0.11 -0.02 0.16 -0.75 4.35 3.84 1v5nA18 LEU 40 HB2 0.06 -0.06 -0.11 -0.04 1.64 1.49 1v5nA18 LEU 40 HB3 0.17 -0.04 -0.37 -0.04 1.64 1.35 1v5nA18 LEU 40 HG 0.06 0.07 -0.19 -0.04 1.64 1.53 1v5nA18 LEU 40 HD13 0.02 0.00 -0.16 -0.04 0.93 0.75 1v5nA18 LEU 40 HD23 0.11 0.03 -0.03 -0.04 0.89 0.97 1v5nA18 GLU 41 H 0.16 0.35 -0.07 -0.55 8.60 8.49 1v5nA18 GLU 41 HA 0.22 0.48 1.07 -0.75 4.29 5.31 1v5nA18 GLU 41 HB2 0.10 -0.05 -0.01 -0.04 2.09 2.09 1v5nA18 GLU 41 HB3 0.10 -0.03 0.21 -0.04 1.99 2.23 1v5nA18 GLU 41 HG2 0.10 0.06 -0.08 -0.04 2.34 2.38 1v5nA18 GLU 41 HG3 0.10 0.05 0.01 -0.04 2.34 2.46 1v5nA18 LEU 42 H 0.10 0.44 0.05 -0.55 8.37 8.42 1v5nA18 LEU 42 HA -0.57 -0.18 0.17 -0.75 4.35 3.01 1v5nA18 LEU 42 HB2 -0.68 0.10 0.07 -0.04 1.64 1.09 1v5nA18 LEU 42 HB3 -0.09 0.05 0.17 -0.04 1.64 1.72 1v5nA18 LEU 42 HG 0.06 -0.05 -0.22 -0.04 1.64 1.39 1v5nA18 LEU 42 HD13 -0.86 -0.05 -0.15 -0.04 0.93 -0.17 1v5nA18 LEU 42 HD23 -0.93 0.03 -0.05 -0.04 0.89 -0.10 1v5nA18 THR 43 H -0.00 0.34 0.43 -0.55 8.28 8.50 1v5nA18 THR 43 HA 0.08 0.15 0.96 -0.75 4.39 4.83 1v5nA18 THR 43 HB 0.04 -0.04 0.21 -0.04 4.32 4.48 1v5nA18 THR 43 HG23 -0.06 -0.04 -0.11 -0.04 1.22 0.97 1v5nA18 ARG 44 H -0.03 0.17 0.11 -0.55 8.46 8.15 1v5nA18 ARG 44 HA -0.32 0.03 0.29 -0.75 4.34 3.58 1v5nA18 ARG 44 HB2 -0.14 0.00 0.15 -0.04 1.90 1.87 1v5nA18 ARG 44 HB3 -0.25 -0.02 -0.07 -0.04 1.80 1.41 1v5nA18 ARG 44 HG2 -0.36 0.04 -0.02 -0.04 1.67 1.29 1v5nA18 ARG 44 HG3 -0.25 -0.01 0.01 -0.04 1.67 1.38 1v5nA18 ARG 44 HD2 -1.01 -0.01 -0.15 -0.04 3.22 2.01 1v5nA18 ARG 44 HD3 -1.24 0.06 -0.03 -0.04 3.22 1.97 1v5nA18 VAL 45 H -0.19 0.13 -0.00 -0.55 8.24 7.63 1v5nA18 VAL 45 HA -0.12 0.17 0.78 -0.75 4.13 4.21 1v5nA18 VAL 45 HB -0.21 -0.05 -0.26 -0.04 2.12 1.57 1v5nA18 VAL 45 HG13 -0.03 -0.04 -0.26 -0.04 0.97 0.59 1v5nA18 VAL 45 HG23 -0.20 0.01 -0.50 -0.04 0.95 0.22 1v5nA18 GLN 46 H -0.06 0.21 0.09 -0.55 8.47 8.16 1v5nA18 GLN 46 HA -0.08 -0.00 0.50 -0.75 4.36 4.02 1v5nA18 GLN 46 HB2 -0.05 0.02 0.12 -0.04 2.15 2.19 1v5nA18 GLN 46 HB3 -0.03 -0.00 0.18 -0.04 2.02 2.13 1v5nA18 GLN 46 HG2 -0.02 0.02 0.00 -0.04 2.40 2.35 1v5nA18 GLN 46 HG3 -0.01 0.05 -0.22 -0.04 2.39 2.17 1v5nA18 GLN 46 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.90 1v5nA18 GLN 46 HE22 -0.02 0.00 0.02 -0.04 7.69 7.66 1v5nA18 VAL 47 H 0.03 0.15 0.03 -0.55 8.24 7.90 1v5nA18 VAL 47 HA 0.08 0.37 0.68 -0.75 4.13 4.50 1v5nA18 VAL 47 HB 0.01 -0.07 -0.02 -0.04 2.12 1.99 1v5nA18 VAL 47 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.79 1v5nA18 VAL 47 HG23 -0.00 0.02 -0.11 -0.04 0.95 0.82 1v5nA18 TYR 48 H -0.14 0.36 0.16 -0.55 8.29 8.13 1v5nA18 TYR 48 HA -0.05 0.16 0.49 -0.75 4.56 4.41 1v5nA18 TYR 48 HB2 -0.09 -0.05 0.04 -0.04 3.06 2.92 1v5nA18 TYR 48 HB3 -0.07 0.13 -0.26 -0.04 2.98 2.74 1v5nA18 TYR 48 HD2 -0.12 0.00 -0.51 -0.04 7.15 6.48 1v5nA18 TYR 48 HE2 -0.23 -0.01 -0.32 -0.04 6.85 6.25 1v5nA18 THR 49 H 0.09 0.20 0.06 -0.55 8.28 8.08 1v5nA18 THR 49 HA -0.16 0.36 1.10 -0.75 4.39 4.94 1v5nA18 THR 49 HB -0.01 -0.02 0.12 -0.04 4.32 4.36 1v5nA18 THR 49 HG23 -0.03 0.03 -0.12 -0.04 1.22 1.06 1v5nA18 CYS 50 H -0.23 0.62 0.16 -0.55 8.50 8.50 1v5nA18 CYS 50 HA -0.09 0.09 0.33 -0.75 4.58 4.16 1v5nA18 CYS 50 HB2 -0.51 0.05 -0.06 -0.04 2.97 2.41 1v5nA18 CYS 50 HB3 0.11 -0.19 0.16 -0.04 2.97 3.01 1v5nA18 ASP 51 H -0.19 0.32 0.25 -0.55 8.40 8.23 1v5nA18 ASP 51 HA -0.01 0.17 0.61 -0.75 4.63 4.65 1v5nA18 ASP 51 HB2 -0.04 0.07 0.18 -0.04 2.71 2.87 1v5nA18 ASP 51 HB3 -0.20 0.02 0.22 -0.04 2.70 2.69 1v5nA18 LYS 52 H 0.01 -0.10 -0.80 -0.55 8.42 6.98 1v5nA18 LYS 52 HA 0.10 0.30 0.95 -0.75 4.32 4.92 1v5nA18 LYS 52 HB2 0.05 0.02 -0.08 -0.04 1.87 1.82 1v5nA18 LYS 52 HB3 0.09 -0.18 0.08 -0.04 1.79 1.74 1v5nA18 LYS 52 HG2 0.12 0.08 -0.19 -0.04 1.46 1.43 1v5nA18 LYS 52 HG3 0.28 0.01 0.01 -0.04 1.46 1.72 1v5nA18 LYS 52 HD2 0.48 -0.01 -0.07 -0.04 1.69 2.05 1v5nA18 LYS 52 HD3 0.15 -0.13 -0.03 -0.04 1.68 1.63 1v5nA18 LYS 52 HE2 0.07 0.01 -0.04 -0.04 2.99 2.99 1v5nA18 LYS 52 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.00 1v5nA18 CYS 53 H 0.08 -0.07 0.09 -0.55 8.50 8.04 1v5nA18 CYS 53 HA 0.04 0.30 0.83 -0.75 4.58 5.00 1v5nA18 CYS 53 HB2 0.01 0.09 0.10 -0.04 2.97 3.13 1v5nA18 CYS 53 HB3 0.04 0.03 -0.00 -0.04 2.97 2.99 1v5nA18 GLU 54 H 0.04 -0.03 -0.08 -0.55 8.60 7.98 1v5nA18 GLU 54 HA 0.01 0.16 0.35 -0.75 4.29 4.06 1v5nA18 GLU 54 HB2 0.01 0.22 -0.23 -0.04 2.09 2.05 1v5nA18 GLU 54 HB3 0.01 -0.02 0.25 -0.04 1.99 2.19 1v5nA18 GLU 54 HG2 0.02 -0.03 -0.15 -0.04 2.34 2.14 1v5nA18 GLU 54 HG3 0.02 0.02 -0.10 -0.04 2.34 2.23 1v5nA18 GLU 55 H 0.06 -0.06 0.05 -0.55 8.60 8.11 1v5nA18 GLU 55 HA 0.01 0.32 0.89 -0.75 4.29 4.75 1v5nA18 GLU 55 HB2 0.12 -0.16 -0.06 -0.04 2.09 1.95 1v5nA18 GLU 55 HB3 0.01 -0.05 0.10 -0.04 1.99 2.02 1v5nA18 GLU 55 HG2 -0.01 0.20 -0.44 -0.04 2.34 2.05 1v5nA18 GLU 55 HG3 -0.08 -0.03 -0.08 -0.04 2.34 2.11 1v5nA18 GLU 56 H 0.02 0.25 0.15 -0.55 8.60 8.47 1v5nA18 GLU 56 HA -0.37 0.15 1.09 -0.75 4.29 4.40 1v5nA18 GLU 56 HB2 -0.11 0.04 0.07 -0.04 2.09 2.06 1v5nA18 GLU 56 HB3 -0.06 -0.05 0.18 -0.04 1.99 2.01 1v5nA18 GLU 56 HG2 -0.12 0.14 -0.20 -0.04 2.34 2.12 1v5nA18 GLU 56 HG3 -0.17 0.00 0.20 -0.04 2.34 2.34 1v5nA18 GLY 57 H -1.43 0.04 0.03 -0.55 8.43 6.53 1v5nA18 GLY 57 HA2 0.22 0.14 0.66 -0.51 4.01 4.51 1v5nA18 GLY 57 HA3 -0.11 0.03 0.36 -0.51 4.01 3.78 1v5nA18 THR 58 H 0.31 0.21 0.23 -0.55 8.28 8.48 1v5nA18 THR 58 HA 0.11 0.33 0.60 -0.75 4.39 4.67 1v5nA18 THR 58 HB -0.00 -0.02 0.10 -0.04 4.32 4.37 1v5nA18 THR 58 HG23 0.02 0.04 0.05 -0.04 1.22 1.29 1v5nA18 ILE 59 H -0.10 0.35 0.33 -0.55 8.25 8.28 1v5nA18 ILE 59 HA -0.49 -0.06 0.26 -0.75 4.18 3.14 1v5nA18 ILE 59 HB -0.46 0.13 -0.02 -0.04 1.89 1.50 1v5nA18 ILE 59 HG12 -0.23 -0.02 -0.13 -0.04 1.49 1.06 1v5nA18 ILE 59 HG13 -0.57 0.01 -0.02 -0.04 1.21 0.59 1v5nA18 ILE 59 HG23 -2.08 -0.02 0.12 -0.04 0.93 -1.09 1v5nA18 ILE 59 HD13 -0.37 -0.00 0.04 -0.04 0.88 0.51 1v5nA18 TRP 60 H 0.08 0.18 -0.69 -0.55 7.97 6.99 1v5nA18 TRP 60 HA -0.03 0.04 0.34 -0.75 4.62 4.22 1v5nA18 TRP 60 HB2 0.23 0.10 -0.13 -0.04 3.23 3.38 1v5nA18 TRP 60 HB3 0.26 -0.16 -0.04 -0.04 3.23 3.24 1v5nA18 TRP 60 HD1 0.18 -0.07 -0.04 -0.04 7.22 7.25 1v5nA18 TRP 60 HE1 -0.21 0.03 -0.01 -0.04 10.20 9.97 1v5nA18 TRP 60 HE3 -0.04 -0.16 -0.16 -0.04 7.59 7.19 1v5nA18 TRP 60 HZ2 -0.07 -0.02 -0.17 -0.04 7.44 7.14 1v5nA18 TRP 60 HZ3 -0.03 0.08 -0.25 -0.04 7.13 6.88 1v5nA18 TRP 60 HH2 -0.00 0.02 -0.06 -0.04 7.19 7.11 1v5nA18 SER 61 H 0.23 0.32 0.01 -0.55 8.46 8.47 1v5nA18 SER 61 HA -0.17 0.15 0.52 -0.75 4.49 4.23 1v5nA18 SER 61 HB2 -1.25 0.12 -0.30 -0.04 3.95 2.47 1v5nA18 SER 61 HB3 -0.56 0.04 -0.12 -0.04 3.93 3.26 1v5nA18 TYR 62 H 0.04 0.27 -0.05 -0.55 8.29 8.00 1v5nA18 TYR 62 HA 0.02 0.06 0.20 -0.75 4.56 4.09 1v5nA18 TYR 62 HB2 -0.08 -0.09 -0.04 -0.04 3.06 2.81 1v5nA18 TYR 62 HB3 -0.03 0.01 -0.15 -0.04 2.98 2.76 1v5nA18 TYR 62 HD2 -0.03 -0.04 -0.44 -0.04 7.15 6.60 1v5nA18 TYR 62 HE2 -0.12 0.09 -0.28 -0.04 6.85 6.50 1v5nA18 HIS 63 H 0.10 0.41 0.33 -0.55 8.41 8.70 1v5nA18 HIS 63 HA -0.06 0.46 0.86 -0.75 4.63 5.13 1v5nA18 HIS 63 HB2 -0.11 -0.01 -0.09 -0.04 3.26 3.02 1v5nA18 HIS 63 HB3 -0.03 0.06 0.11 -0.04 3.20 3.30 1v5nA18 HIS 63 HD2 0.00 -0.00 -0.27 -0.04 6.97 6.66 1v5nA18 HIS 63 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69 1v5nA18 CYS 64 H -0.55 0.26 0.16 -0.55 8.50 7.82 1v5nA18 CYS 64 HA -0.08 0.26 0.98 -0.75 4.58 4.99 1v5nA18 CYS 64 HB2 0.01 0.13 -0.08 -0.04 2.97 2.99 1v5nA18 CYS 64 HB3 -0.11 -0.17 0.15 -0.04 2.97 2.80 1v5nA18 ASP 65 H -0.04 0.31 0.09 -0.55 8.40 8.22 1v5nA18 ASP 65 HA 0.02 0.11 0.47 -0.75 4.63 4.48 1v5nA18 ASP 65 HB2 0.08 0.03 0.09 -0.04 2.71 2.87 1v5nA18 ASP 65 HB3 0.02 0.04 0.12 -0.04 2.70 2.84 1v5nA18 GLU 66 H -0.04 -0.08 -1.06 -0.55 8.60 6.87 1v5nA18 GLU 66 HA -0.00 0.26 0.83 -0.75 4.29 4.63 1v5nA18 GLU 66 HB2 -0.07 0.00 -0.22 -0.04 2.09 1.76 1v5nA18 GLU 66 HB3 0.05 -0.03 -0.10 -0.04 1.99 1.87 1v5nA18 GLU 66 HG2 -0.43 0.01 -0.07 -0.04 2.34 1.81 1v5nA18 GLU 66 HG3 -0.04 0.02 0.02 -0.04 2.34 2.29 1v5nA18 CYS 67 H 0.06 -0.09 0.05 -0.55 8.50 7.97 1v5nA18 CYS 67 HA 0.10 0.28 0.78 -0.75 4.58 4.98 1v5nA18 CYS 67 HB2 0.27 -0.06 0.04 -0.04 2.97 3.19 1v5nA18 CYS 67 HB3 0.21 0.08 0.12 -0.04 2.97 3.33 1v5nA18 ASP 68 H -0.03 0.16 0.09 -0.55 8.40 8.07 1v5nA18 ASP 68 HA -0.16 0.07 0.36 -0.75 4.63 4.14 1v5nA18 ASP 68 HB2 0.09 0.08 -0.19 -0.04 2.71 2.66 1v5nA18 ASP 68 HB3 0.17 -0.02 0.18 -0.04 2.70 2.99 1v5nA18 PHE 69 H -0.10 -0.09 -0.25 -0.55 8.34 7.34 1v5nA18 PHE 69 HA -0.13 0.19 0.84 -0.75 4.62 4.77 1v5nA18 PHE 69 HB2 -0.64 0.06 -0.02 -0.04 3.15 2.52 1v5nA18 PHE 69 HB3 -0.62 -0.09 0.02 -0.04 3.06 2.33 1v5nA18 PHE 69 HD2 -0.27 0.02 -0.05 -0.04 7.28 6.93 1v5nA18 PHE 69 HE2 -0.19 -0.05 -0.05 -0.04 7.38 7.05 1v5nA18 PHE 69 HZ -0.06 0.03 -0.06 -0.04 7.32 7.19 1v5nA18 ASP 70 H -0.49 0.21 0.22 -0.55 8.40 7.80 1v5nA18 ASP 70 HA -0.19 0.44 0.81 -0.75 4.63 4.94 1v5nA18 ASP 70 HB2 -0.11 0.00 -0.02 -0.04 2.71 2.54 1v5nA18 ASP 70 HB3 -0.31 -0.04 -0.12 -0.04 2.70 2.19 1v5nA18 LEU 71 H -0.19 0.21 0.08 -0.55 8.37 7.92 1v5nA18 LEU 71 HA -0.16 0.02 0.60 -0.75 4.35 4.06 1v5nA18 LEU 71 HB2 -0.09 0.05 -0.11 -0.04 1.64 1.45 1v5nA18 LEU 71 HB3 -0.08 -0.06 0.07 -0.04 1.64 1.52 1v5nA18 LEU 71 HG -0.71 0.15 -0.53 -0.04 1.64 0.50 1v5nA18 LEU 71 HD13 -0.74 0.01 -0.14 -0.04 0.93 0.01 1v5nA18 LEU 71 HD23 -0.35 -0.02 0.02 -0.04 0.89 0.50 1v5nA18 HIS 72 H 0.11 0.14 0.13 -0.55 8.41 8.24 1v5nA18 HIS 72 HA 0.25 0.26 0.76 -0.75 4.63 5.15 1v5nA18 HIS 72 HB2 0.04 0.01 0.14 -0.04 3.26 3.41 1v5nA18 HIS 72 HB3 0.02 -0.08 0.04 -0.04 3.20 3.14 1v5nA18 HIS 72 HD2 0.13 0.05 0.06 -0.04 6.97 7.16 1v5nA18 HIS 72 HE1 -0.13 -0.11 -0.41 -0.04 7.75 7.05 1v5nA18 ALA 73 H 0.16 0.26 0.10 -0.55 8.40 8.38 1v5nA18 ALA 73 HA -0.05 0.10 0.31 -0.75 4.34 3.95 1v5nA18 ALA 73 HB3 -0.99 0.07 0.04 -0.04 1.41 0.48 1v5nA18 LYS 74 H -0.16 0.03 -0.14 -0.55 8.42 7.60 1v5nA18 LYS 74 HA -0.29 0.15 0.51 -0.75 4.32 3.93 1v5nA18 LYS 74 HB2 -0.10 0.11 -0.03 -0.04 1.87 1.81 1v5nA18 LYS 74 HB3 -0.14 0.04 0.04 -0.04 1.79 1.70 1v5nA18 LYS 74 HG2 -0.07 -0.31 0.03 -0.04 1.46 1.08 1v5nA18 LYS 74 HG3 -0.08 0.12 -0.16 -0.04 1.46 1.30 1v5nA18 LYS 74 HD2 -0.05 0.03 0.00 -0.04 1.69 1.63 1v5nA18 LYS 74 HD3 -0.17 -0.04 -0.01 -0.04 1.68 1.43 1v5nA18 LYS 74 HE2 -0.07 0.02 -0.02 -0.04 2.99 2.88 1v5nA18 LYS 74 HE3 -0.07 0.03 -0.08 -0.04 2.99 2.83 1v5nA18 CYS 75 H 0.02 -0.16 -0.28 -0.55 8.50 7.54 1v5nA18 CYS 75 HA 0.02 0.27 0.39 -0.75 4.58 4.50 1v5nA18 CYS 75 HB2 0.15 -0.21 0.16 -0.04 2.97 3.03 1v5nA18 CYS 75 HB3 0.16 0.03 -0.02 -0.04 2.97 3.10 1v5nA18 ALA 76 H 0.01 0.47 -0.25 -0.55 8.40 8.08 1v5nA18 ALA 76 HA 0.10 -0.04 0.29 -0.75 4.34 3.94 1v5nA18 ALA 76 HB3 -0.40 0.00 -0.09 -0.04 1.41 0.88 1v5nA18 LEU 77 H -0.17 0.24 -0.29 -0.55 8.37 7.60 1v5nA18 LEU 77 HA -0.13 0.01 0.41 -0.75 4.35 3.88 1v5nA18 LEU 77 HB2 -0.26 0.05 0.25 -0.04 1.64 1.63 1v5nA18 LEU 77 HB3 -0.15 -0.03 -0.01 -0.04 1.64 1.41 1v5nA18 LEU 77 HG -0.20 -0.04 0.02 -0.04 1.64 1.38 1v5nA18 LEU 77 HD13 -0.63 -0.02 -0.02 -0.04 0.93 0.21 1v5nA18 LEU 77 HD23 -0.06 0.00 -0.00 -0.04 0.89 0.79 1v5nA18 ASN 78 H -0.11 0.54 0.09 -0.55 8.53 8.50 1v5nA18 ASN 78 HA -0.06 0.14 0.89 -0.75 4.76 4.98 1v5nA18 ASN 78 HB2 -0.04 -0.09 0.08 -0.04 2.88 2.79 1v5nA18 ASN 78 HB3 -0.06 -0.04 -0.04 -0.04 2.79 2.61 1v5nA18 ASN 78 HD21 -0.03 -0.16 -0.57 -0.04 7.03 6.22 1v5nA18 ASN 78 HD22 -0.04 -0.07 -0.43 -0.04 7.74 7.17 1v5nA18 GLU 79 H -0.04 -0.01 0.15 -0.55 8.60 8.15 1v5nA18 GLU 79 HA -0.03 0.24 0.92 -0.75 4.29 4.66 1v5nA18 GLU 79 HB2 -0.07 0.08 -0.03 -0.04 2.09 2.03 1v5nA18 GLU 79 HB3 -0.04 -0.06 0.11 -0.04 1.99 1.96 1v5nA18 GLU 79 HG2 -0.02 -0.03 -0.23 -0.04 2.34 2.01 1v5nA18 GLU 79 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 1v5nA18 ASP 80 H -0.03 -0.01 0.15 -0.55 8.40 7.96 1v5nA18 ASP 80 HA -0.02 0.00 0.48 -0.75 4.63 4.34 1v5nA18 ASP 80 HB2 -0.02 0.01 0.13 -0.04 2.71 2.79 1v5nA18 ASP 80 HB3 -0.02 -0.01 0.17 -0.04 2.70 2.80 1v5nA18 THR 81 H -0.01 0.03 0.28 -0.55 8.28 8.03 1v5nA18 THR 81 HA -0.02 0.19 0.78 -0.75 4.39 4.59 1v5nA18 THR 81 HB -0.02 0.06 -0.19 -0.04 4.32 4.12 1v5nA18 THR 81 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 1v5nA18 LYS 82 H -0.01 -0.06 0.17 -0.55 8.42 7.96 1v5nA18 LYS 82 HA -0.01 0.22 0.93 -0.75 4.32 4.71 1v5nA18 LYS 82 HB2 -0.01 -0.03 -0.03 -0.04 1.87 1.76 1v5nA18 LYS 82 HB3 -0.01 0.02 -0.01 -0.04 1.79 1.75 1v5nA18 LYS 82 HG2 -0.00 -0.00 0.00 -0.04 1.46 1.42 1v5nA18 LYS 82 HG3 -0.00 -0.00 0.10 -0.04 1.46 1.51 1v5nA18 LYS 82 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 1v5nA18 LYS 82 HD3 -0.01 0.08 0.11 -0.04 1.68 1.82 1v5nA18 LYS 82 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 1v5nA18 LYS 82 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1v5nA18 GLU 83 H -0.00 0.12 0.09 -0.55 8.60 8.27 1v5nA18 GLU 83 HA -0.00 0.04 0.44 -0.75 4.29 4.01 1v5nA18 GLU 83 HB2 -0.00 0.04 -0.02 -0.04 2.09 2.07 1v5nA18 GLU 83 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.97 1v5nA18 GLU 83 HG2 -0.00 -0.09 0.03 -0.04 2.34 2.23 1v5nA18 GLU 83 HG3 -0.00 0.11 -0.25 -0.04 2.34 2.16 1v5nA18 SER 84 H -0.00 0.07 0.10 -0.55 8.46 8.08 1v5nA18 SER 84 HA -0.00 -0.02 0.40 -0.75 4.49 4.11 1v5nA18 SER 84 HB2 -0.00 -0.03 0.18 -0.04 3.95 4.06 1v5nA18 SER 84 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 1v5nA18 GLY 85 H -0.00 0.08 0.25 -0.55 8.43 8.21 1v5nA18 GLY 85 HA2 -0.00 -0.01 0.36 -0.51 4.01 3.85 1v5nA18 GLY 85 HA3 -0.00 0.02 0.34 -0.51 4.01 3.86 1v5nA18 PRO 86 HA -0.00 0.07 0.40 -0.51 4.44 4.40 1v5nA18 PRO 86 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.26 1v5nA18 PRO 86 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1v5nA18 PRO 86 HG2 -0.00 0.03 0.10 -0.04 2.03 2.11 1v5nA18 PRO 86 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 1v5nA18 PRO 86 HD2 -0.00 0.11 0.25 -0.04 3.68 4.00 1v5nA18 PRO 86 HD3 -0.00 0.10 0.18 -0.04 3.65 3.89 1v5nA18 SER 87 H -0.00 0.11 -0.10 -0.55 8.46 7.92 1v5nA18 SER 87 HA -0.00 0.17 0.94 -0.75 4.49 4.85 1v5nA18 SER 87 HB2 -0.00 0.03 -0.01 -0.04 3.95 3.93 1v5nA18 SER 87 HB3 -0.00 -0.02 -0.07 -0.04 3.93 3.80 1v5nA18 SER 88 H -0.00 0.22 0.15 -0.55 8.46 8.28 1v5nA18 SER 88 HA -0.00 0.14 0.84 -0.75 4.49 4.72 1v5nA18 SER 88 HB2 -0.00 0.00 -0.02 -0.04 3.95 3.89 1v5nA18 SER 88 HB3 -0.00 -0.07 -0.02 -0.04 3.93 3.80 1v5nA18 GLY 89 H -0.00 0.12 0.05 -0.55 8.43 8.06 1v5nA18 GLY 89 HA2 -0.00 0.06 0.15 -0.51 4.01 3.71 1v5nA18 GLY 89 HA3 -0.00 0.23 0.62 -0.51 4.01 4.35