============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 8 0.840 -13.634 -7.296 1.195 -99.200 -91.000 TYR 15 0.840 1.213 -15.864 9.978 -99.200 -91.000 TRP 27 1.040 3.507 -19.846 -4.322 -99.200 -91.000 TRP6 27 1.020 3.955 -17.531 -4.238 -99.200 -91.000 HIS 43 0.900 14.683 -11.061 6.250 -99.200 -91.000 PHE 70 1.000 -0.524 -10.288 -3.208 -99.200 -91.000 HIS 75 0.900 12.098 0.230 -3.494 -99.200 -91.000 TYR 79 0.840 9.649 -7.445 -2.705 -99.200 -91.000 HIS 80 0.900 7.750 -12.855 -8.152 -99.200 -91.000 PHE 81 1.000 4.453 -10.624 -1.109 -99.200 -91.000 TYR 89 0.840 -6.960 -12.338 -4.914 -99.200 -91.000 TRP 92 1.040 -3.711 -10.923 2.662 -99.200 -91.000 TRP6 92 1.020 -2.674 -9.377 4.110 -99.200 -91.000 PHE 108 1.000 0.452 17.553 2.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da0A3 GLY 1 HA2 0.00 -0.07 0.18 -0.51 4.01 3.60 2da0A3 GLY 1 HA3 0.00 -0.04 0.17 -0.51 4.01 3.64 2da0A3 SER 2 H 0.00 0.04 0.09 -0.55 8.46 8.04 2da0A3 SER 2 HA -0.00 0.06 0.34 -0.75 4.49 4.13 2da0A3 SER 2 HB2 0.00 0.01 0.11 -0.04 3.95 4.02 2da0A3 SER 2 HB3 0.00 -0.07 0.03 -0.04 3.93 3.85 2da0A3 SER 3 H 0.00 0.10 0.09 -0.55 8.46 8.10 2da0A3 SER 3 HA 0.00 0.23 0.54 -0.75 4.49 4.51 2da0A3 SER 3 HB2 0.00 0.03 0.16 -0.04 3.95 4.10 2da0A3 SER 3 HB3 -0.00 0.03 0.11 -0.04 3.93 4.03 2da0A3 GLY 4 H 0.01 0.38 -0.90 -0.55 8.43 7.37 2da0A3 GLY 4 HA2 0.01 0.00 0.25 -0.51 4.01 3.76 2da0A3 GLY 4 HA3 0.01 0.05 0.30 -0.51 4.01 3.86 2da0A3 SER 5 H 0.01 0.11 -0.07 -0.55 8.46 7.98 2da0A3 SER 5 HA 0.05 0.22 0.91 -0.75 4.49 4.91 2da0A3 SER 5 HB2 0.07 -0.13 0.03 -0.04 3.95 3.88 2da0A3 SER 5 HB3 0.02 0.13 -0.21 -0.04 3.93 3.83 2da0A3 SER 6 H 0.09 0.12 0.12 -0.55 8.46 8.24 2da0A3 SER 6 HA -0.00 0.17 0.55 -0.75 4.49 4.45 2da0A3 SER 6 HB2 -0.05 -0.09 0.10 -0.04 3.95 3.86 2da0A3 SER 6 HB3 -0.06 0.06 -0.05 -0.04 3.93 3.85 2da0A3 GLY 7 H 0.10 -0.07 0.03 -0.55 8.43 7.94 2da0A3 GLY 7 HA2 0.05 0.00 0.20 -0.51 4.01 3.75 2da0A3 GLY 7 HA3 0.00 0.29 0.88 -0.51 4.01 4.68 2da0A3 TYR 8 H 0.33 0.04 0.12 -0.55 8.29 8.22 2da0A3 TYR 8 HA -0.06 0.05 0.35 -0.75 4.56 4.14 2da0A3 TYR 8 HB2 -0.07 -0.00 0.11 -0.04 3.06 3.05 2da0A3 TYR 8 HB3 -0.10 0.06 -0.02 -0.04 2.98 2.88 2da0A3 TYR 8 HD2 -0.07 -0.10 0.08 -0.04 7.15 7.02 2da0A3 TYR 8 HE2 -0.04 -0.02 -0.01 -0.04 6.85 6.73 2da0A3 GLY 9 H 0.07 0.02 -0.30 -0.55 8.43 7.68 2da0A3 GLY 9 HA2 -0.00 0.01 0.24 -0.51 4.01 3.75 2da0A3 GLY 9 HA3 -0.01 0.26 0.74 -0.51 4.01 4.49 2da0A3 SER 10 H -0.01 0.14 0.12 -0.55 8.46 8.17 2da0A3 SER 10 HA -0.01 0.10 0.65 -0.75 4.49 4.47 2da0A3 SER 10 HB2 -0.01 -0.01 0.00 -0.04 3.95 3.89 2da0A3 SER 10 HB3 -0.01 0.04 -0.01 -0.04 3.93 3.91 2da0A3 GLU 11 H -0.02 0.05 0.07 -0.55 8.60 8.15 2da0A3 GLU 11 HA -0.01 0.18 0.83 -0.75 4.29 4.53 2da0A3 GLU 11 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.14 2da0A3 GLU 11 HB3 -0.01 0.13 0.11 -0.04 1.99 2.18 2da0A3 GLU 11 HG2 -0.01 0.00 0.09 -0.04 2.34 2.39 2da0A3 GLU 11 HG3 -0.00 -0.07 -0.08 -0.04 2.34 2.15 2da0A3 LYS 12 H -0.02 0.40 0.24 -0.55 8.42 8.48 2da0A3 LYS 12 HA -0.13 0.10 0.59 -0.75 4.32 4.13 2da0A3 LYS 12 HB2 -0.21 0.16 -0.25 -0.04 1.87 1.53 2da0A3 LYS 12 HB3 -0.31 -0.05 -0.15 -0.04 1.79 1.23 2da0A3 LYS 12 HG2 -0.59 0.04 -0.33 -0.04 1.46 0.55 2da0A3 LYS 12 HG3 -0.37 0.04 -0.03 -0.04 1.46 1.06 2da0A3 LYS 12 HD2 -0.65 0.01 -0.23 -0.04 1.69 0.79 2da0A3 LYS 12 HD3 -1.53 -0.05 -0.20 -0.04 1.68 -0.15 2da0A3 LYS 12 HE2 -2.08 -0.00 -0.06 -0.04 2.99 0.81 2da0A3 LYS 12 HE3 -1.59 -0.03 -0.24 -0.04 2.99 1.09 2da0A3 LYS 13 H -0.13 0.24 0.18 -0.55 8.42 8.15 2da0A3 LYS 13 HA 0.07 0.12 1.02 -0.75 4.32 4.78 2da0A3 LYS 13 HB2 -0.00 -0.00 0.10 -0.04 1.87 1.93 2da0A3 LYS 13 HB3 0.05 0.09 0.12 -0.04 1.79 2.00 2da0A3 LYS 13 HG2 0.04 -0.02 0.03 -0.04 1.46 1.47 2da0A3 LYS 13 HG3 0.00 -0.07 -0.34 -0.04 1.46 1.01 2da0A3 LYS 13 HD2 0.01 0.01 -0.06 -0.04 1.69 1.60 2da0A3 LYS 13 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2da0A3 LYS 13 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 2da0A3 LYS 13 HE3 0.02 0.01 -0.03 -0.04 2.99 2.94 2da0A3 GLY 14 H 0.19 0.50 0.20 -0.55 8.43 8.78 2da0A3 GLY 14 HA2 0.21 0.06 0.41 -0.51 4.01 4.18 2da0A3 GLY 14 HA3 0.16 0.00 0.49 -0.51 4.01 4.16 2da0A3 TYR 15 H 0.47 0.21 0.23 -0.55 8.29 8.65 2da0A3 TYR 15 HA 0.19 0.04 1.02 -0.75 4.56 5.05 2da0A3 TYR 15 HB2 0.13 -0.08 0.03 -0.04 3.06 3.10 2da0A3 TYR 15 HB3 0.13 0.06 0.07 -0.04 2.98 3.20 2da0A3 TYR 15 HD2 0.10 -0.06 -0.40 -0.04 7.15 6.74 2da0A3 TYR 15 HE2 0.06 0.00 -0.08 -0.04 6.85 6.79 2da0A3 LEU 16 H 0.16 0.89 0.39 -0.55 8.37 9.27 2da0A3 LEU 16 HA 0.14 0.03 0.69 -0.75 4.35 4.46 2da0A3 LEU 16 HB2 -0.21 -0.02 -0.19 -0.04 1.64 1.18 2da0A3 LEU 16 HB3 -0.07 0.08 -0.03 -0.04 1.64 1.58 2da0A3 LEU 16 HG -0.32 0.10 -0.29 -0.04 1.64 1.09 2da0A3 LEU 16 HD13 -1.41 -0.01 -0.18 -0.04 0.93 -0.71 2da0A3 LEU 16 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.73 2da0A3 LEU 17 H 0.03 0.37 0.26 -0.55 8.37 8.48 2da0A3 LEU 17 HA 0.21 0.27 0.86 -0.75 4.35 4.93 2da0A3 LEU 17 HB2 -0.27 0.08 0.15 -0.04 1.64 1.56 2da0A3 LEU 17 HB3 0.28 -0.03 -0.10 -0.04 1.64 1.74 2da0A3 LEU 17 HG 0.05 -0.13 -0.14 -0.04 1.64 1.38 2da0A3 LEU 17 HD13 -0.13 0.00 -0.20 -0.04 0.93 0.57 2da0A3 LEU 17 HD23 0.15 -0.01 -0.33 -0.04 0.89 0.66 2da0A3 LYS 18 H 0.36 0.64 0.34 -0.55 8.42 9.21 2da0A3 LYS 18 HA 0.44 0.26 1.05 -0.75 4.32 5.32 2da0A3 LYS 18 HB2 0.25 -0.01 -0.09 -0.04 1.87 1.98 2da0A3 LYS 18 HB3 0.13 0.02 -0.00 -0.04 1.79 1.89 2da0A3 LYS 18 HG2 -0.06 0.07 0.14 -0.04 1.46 1.57 2da0A3 LYS 18 HG3 -0.11 0.05 0.16 -0.04 1.46 1.53 2da0A3 LYS 18 HD2 0.30 -0.02 -0.04 -0.04 1.69 1.88 2da0A3 LYS 18 HD3 0.12 0.03 -0.01 -0.04 1.68 1.77 2da0A3 LYS 18 HE2 0.15 0.00 -0.00 -0.04 2.99 3.09 2da0A3 LYS 18 HE3 -0.05 0.02 0.05 -0.04 2.99 2.97 2da0A3 LYS 19 H -0.12 0.27 0.23 -0.55 8.42 8.25 2da0A3 LYS 19 HA -0.73 0.11 0.49 -0.75 4.32 3.44 2da0A3 LYS 19 HB2 -0.62 0.01 0.05 -0.04 1.87 1.26 2da0A3 LYS 19 HB3 -0.27 -0.02 0.02 -0.04 1.79 1.49 2da0A3 LYS 19 HG2 -0.35 0.02 -0.12 -0.04 1.46 0.96 2da0A3 LYS 19 HG3 -0.45 -0.00 -0.15 -0.04 1.46 0.81 2da0A3 LYS 19 HD2 -0.77 0.04 -0.20 -0.04 1.69 0.72 2da0A3 LYS 19 HD3 -1.90 -0.01 -0.28 -0.04 1.68 -0.55 2da0A3 LYS 19 HE2 -0.76 -0.00 -0.15 -0.04 2.99 2.04 2da0A3 LYS 19 HE3 -1.10 -0.03 -0.16 -0.04 2.99 1.65 2da0A3 SER 20 H -0.30 0.19 0.18 -0.55 8.46 7.99 2da0A3 SER 20 HA -0.09 0.10 0.73 -0.75 4.49 4.48 2da0A3 SER 20 HB2 -0.09 0.15 0.20 -0.04 3.95 4.17 2da0A3 SER 20 HB3 -0.11 -0.09 0.24 -0.04 3.93 3.93 2da0A3 ASP 21 H -0.11 0.23 0.13 -0.55 8.40 8.10 2da0A3 ASP 21 HA -0.11 0.01 0.31 -0.75 4.63 4.09 2da0A3 ASP 21 HB2 -0.12 0.02 0.14 -0.04 2.71 2.71 2da0A3 ASP 21 HB3 -0.08 -0.01 0.04 -0.04 2.70 2.61 2da0A3 GLY 22 H -0.08 0.14 0.17 -0.55 8.43 8.12 2da0A3 GLY 22 HA2 -0.05 -0.02 0.29 -0.51 4.01 3.72 2da0A3 GLY 22 HA3 -0.05 0.16 0.94 -0.51 4.01 4.55 2da0A3 ILE 23 H -0.04 0.10 0.15 -0.55 8.25 7.91 2da0A3 ILE 23 HA -0.04 0.06 0.44 -0.75 4.18 3.89 2da0A3 ILE 23 HB -0.04 -0.08 0.18 -0.04 1.89 1.92 2da0A3 ILE 23 HG12 -0.03 0.03 0.06 -0.04 1.49 1.51 2da0A3 ILE 23 HG13 -0.03 -0.04 0.13 -0.04 1.21 1.23 2da0A3 ILE 23 HG23 -0.03 0.00 -0.05 -0.04 0.93 0.81 2da0A3 ILE 23 HD13 -0.02 0.01 0.04 -0.04 0.88 0.86 2da0A3 ARG 24 H -0.05 0.03 0.00 -0.55 8.46 7.88 2da0A3 ARG 24 HA -0.07 0.17 0.72 -0.75 4.34 4.41 2da0A3 ARG 24 HB2 -0.06 -0.02 0.01 -0.04 1.90 1.79 2da0A3 ARG 24 HB3 -0.04 -0.01 0.01 -0.04 1.80 1.72 2da0A3 ARG 24 HG2 -0.05 -0.05 0.04 -0.04 1.67 1.57 2da0A3 ARG 24 HG3 -0.06 -0.00 -0.22 -0.04 1.67 1.34 2da0A3 ARG 24 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.11 2da0A3 ARG 24 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.12 2da0A3 LYS 25 H -0.11 0.14 0.04 -0.55 8.42 7.94 2da0A3 LYS 25 HA -0.20 0.32 0.90 -0.75 4.32 4.58 2da0A3 LYS 25 HB2 -0.33 -0.06 -0.03 -0.04 1.87 1.40 2da0A3 LYS 25 HB3 -0.19 0.10 -0.13 -0.04 1.79 1.53 2da0A3 LYS 25 HG2 -0.13 -0.05 0.14 -0.04 1.46 1.39 2da0A3 LYS 25 HG3 -0.18 -0.03 0.12 -0.04 1.46 1.33 2da0A3 LYS 25 HD2 -0.17 -0.00 -0.04 -0.04 1.69 1.44 2da0A3 LYS 25 HD3 -0.11 0.07 -0.01 -0.04 1.68 1.58 2da0A3 LYS 25 HE2 -0.08 0.00 0.02 -0.04 2.99 2.89 2da0A3 LYS 25 HE3 -0.11 -0.03 0.01 -0.04 2.99 2.81 2da0A3 VAL 26 H -0.19 0.27 0.10 -0.55 8.24 7.88 2da0A3 VAL 26 HA -0.16 0.19 0.95 -0.75 4.13 4.36 2da0A3 VAL 26 HB -0.00 0.05 -0.02 -0.04 2.12 2.11 2da0A3 VAL 26 HG13 -0.04 0.03 -0.18 -0.04 0.97 0.73 2da0A3 VAL 26 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.81 2da0A3 TRP 27 H 0.09 0.14 0.10 -0.55 7.97 7.76 2da0A3 TRP 27 HA -0.00 0.32 0.58 -0.75 4.62 4.76 2da0A3 TRP 27 HB2 0.01 -0.02 0.14 -0.04 3.23 3.32 2da0A3 TRP 27 HB3 0.03 -0.01 -0.08 -0.04 3.23 3.13 2da0A3 TRP 27 HD1 -0.01 0.00 -0.01 -0.04 7.22 7.16 2da0A3 TRP 27 HE1 -0.04 -0.00 -0.09 -0.04 10.20 10.03 2da0A3 TRP 27 HE3 0.00 0.04 -0.63 -0.04 7.59 6.96 2da0A3 TRP 27 HZ2 -0.08 -0.01 -0.18 -0.04 7.44 7.14 2da0A3 TRP 27 HZ3 -0.11 0.26 -0.25 -0.04 7.13 6.98 2da0A3 TRP 27 HH2 -0.11 -0.11 -0.61 -0.04 7.19 6.33 2da0A3 GLN 28 H 0.21 0.80 0.41 -0.55 8.47 9.34 2da0A3 GLN 28 HA 0.13 0.11 0.88 -0.75 4.36 4.72 2da0A3 GLN 28 HB2 0.10 0.01 0.05 -0.04 2.15 2.27 2da0A3 GLN 28 HB3 0.08 0.03 0.05 -0.04 2.02 2.13 2da0A3 GLN 28 HG2 0.05 -0.04 -0.24 -0.04 2.40 2.12 2da0A3 GLN 28 HG3 0.02 0.12 -0.03 -0.04 2.39 2.46 2da0A3 GLN 28 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.84 2da0A3 GLN 28 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 2da0A3 ARG 29 H 0.12 0.12 0.17 -0.55 8.46 8.32 2da0A3 ARG 29 HA 0.18 0.05 0.48 -0.75 4.34 4.30 2da0A3 ARG 29 HB2 0.11 -0.00 0.11 -0.04 1.90 2.08 2da0A3 ARG 29 HB3 0.12 -0.00 0.13 -0.04 1.80 2.00 2da0A3 ARG 29 HG2 0.28 0.05 -0.19 -0.04 1.67 1.77 2da0A3 ARG 29 HG3 0.16 -0.03 -0.02 -0.04 1.67 1.74 2da0A3 ARG 29 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 2da0A3 ARG 29 HD3 0.05 0.00 -0.03 -0.04 3.22 3.21 2da0A3 ARG 30 H 0.22 0.56 0.44 -0.55 8.46 9.13 2da0A3 ARG 30 HA 0.15 0.12 0.83 -0.75 4.34 4.68 2da0A3 ARG 30 HB2 0.16 0.05 0.01 -0.04 1.90 2.08 2da0A3 ARG 30 HB3 0.09 0.03 0.02 -0.04 1.80 1.90 2da0A3 ARG 30 HG2 0.12 0.12 -0.31 -0.04 1.67 1.56 2da0A3 ARG 30 HG3 0.13 -0.04 -0.07 -0.04 1.67 1.66 2da0A3 ARG 30 HD2 0.08 -0.16 0.19 -0.04 3.22 3.29 2da0A3 ARG 30 HD3 0.08 -0.02 0.06 -0.04 3.22 3.30 2da0A3 LYS 31 H -0.06 0.16 0.22 -0.55 8.42 8.19 2da0A3 LYS 31 HA -1.33 0.10 0.92 -0.75 4.32 3.26 2da0A3 LYS 31 HB2 -0.47 -0.01 0.13 -0.04 1.87 1.48 2da0A3 LYS 31 HB3 -0.21 -0.07 0.16 -0.04 1.79 1.62 2da0A3 LYS 31 HG2 -0.42 0.17 0.11 -0.04 1.46 1.28 2da0A3 LYS 31 HG3 -0.82 -0.00 0.11 -0.04 1.46 0.70 2da0A3 LYS 31 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 2da0A3 LYS 31 HD3 -0.08 -0.07 -0.07 -0.04 1.68 1.42 2da0A3 LYS 31 HE2 -0.03 0.07 -0.05 -0.04 2.99 2.94 2da0A3 LYS 31 HE3 0.04 -0.00 0.01 -0.04 2.99 2.99 2da0A3 CYS 32 H -0.27 0.48 0.36 -0.55 8.50 8.52 2da0A3 CYS 32 HA -0.08 0.33 0.98 -0.75 4.58 5.06 2da0A3 CYS 32 HB2 -0.01 -0.10 -0.23 -0.04 2.97 2.59 2da0A3 CYS 32 HB3 -0.20 -0.00 -0.14 -0.04 2.97 2.58 2da0A3 SER 33 H 0.01 0.36 0.21 -0.55 8.46 8.50 2da0A3 SER 33 HA 0.17 0.05 0.78 -0.75 4.49 4.73 2da0A3 SER 33 HB2 0.04 0.01 -0.02 -0.04 3.95 3.94 2da0A3 SER 33 HB3 0.04 0.09 -0.01 -0.04 3.93 4.00 2da0A3 VAL 34 H 0.13 0.48 0.28 -0.55 8.24 8.58 2da0A3 VAL 34 HA 0.06 0.44 1.15 -0.75 4.13 5.03 2da0A3 VAL 34 HB 0.19 0.09 0.21 -0.04 2.12 2.57 2da0A3 VAL 34 HG13 0.05 -0.05 -0.13 -0.04 0.97 0.80 2da0A3 VAL 34 HG23 0.18 -0.02 -0.20 -0.04 0.95 0.87 2da0A3 LYS 35 H 0.02 0.75 0.29 -0.55 8.42 8.92 2da0A3 LYS 35 HA 0.01 0.04 0.70 -0.75 4.32 4.32 2da0A3 LYS 35 HB2 0.01 0.07 -0.13 -0.04 1.87 1.78 2da0A3 LYS 35 HB3 0.01 0.03 -0.05 -0.04 1.79 1.75 2da0A3 LYS 35 HG2 0.01 0.02 -0.09 -0.04 1.46 1.36 2da0A3 LYS 35 HG3 0.00 0.05 -0.28 -0.04 1.46 1.19 2da0A3 LYS 35 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 2da0A3 LYS 35 HD3 0.00 -0.03 0.10 -0.04 1.68 1.71 2da0A3 LYS 35 HE2 0.00 0.01 -0.04 -0.04 2.99 2.93 2da0A3 LYS 35 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2da0A3 ASN 36 H 0.00 0.17 0.11 -0.55 8.53 8.26 2da0A3 ASN 36 HA -0.00 0.08 0.30 -0.75 4.76 4.39 2da0A3 ASN 36 HB2 0.00 0.12 -0.31 -0.04 2.88 2.66 2da0A3 ASN 36 HB3 0.00 0.05 0.22 -0.04 2.79 3.02 2da0A3 ASN 36 HD21 0.00 0.02 -0.13 -0.04 7.03 6.88 2da0A3 ASN 36 HD22 0.00 0.02 -0.04 -0.04 7.74 7.68 2da0A3 GLY 37 H 0.00 0.01 -0.33 -0.55 8.43 7.56 2da0A3 GLY 37 HA2 -0.00 0.02 0.13 -0.51 4.01 3.64 2da0A3 GLY 37 HA3 -0.00 0.15 0.36 -0.51 4.01 4.00 2da0A3 ILE 38 H 0.01 0.12 -0.39 -0.55 8.25 7.43 2da0A3 ILE 38 HA -0.01 0.14 0.96 -0.75 4.18 4.51 2da0A3 ILE 38 HB 0.00 0.15 0.06 -0.04 1.89 2.06 2da0A3 ILE 38 HG12 -0.00 0.20 -0.45 -0.04 1.49 1.20 2da0A3 ILE 38 HG13 -0.00 -0.03 -0.10 -0.04 1.21 1.04 2da0A3 ILE 38 HG23 -0.01 -0.02 -0.23 -0.04 0.93 0.63 2da0A3 ILE 38 HD13 -0.01 0.03 -0.06 -0.04 0.88 0.80 2da0A3 LEU 39 H -0.02 0.64 0.22 -0.55 8.37 8.66 2da0A3 LEU 39 HA -0.01 0.38 1.14 -0.75 4.35 5.11 2da0A3 LEU 39 HB2 -0.07 -0.03 -0.04 -0.04 1.64 1.46 2da0A3 LEU 39 HB3 -0.07 0.06 0.15 -0.04 1.64 1.73 2da0A3 LEU 39 HG -0.12 -0.03 -0.29 -0.04 1.64 1.17 2da0A3 LEU 39 HD13 -0.19 0.03 -0.13 -0.04 0.93 0.59 2da0A3 LEU 39 HD23 -0.30 -0.01 -0.14 -0.04 0.89 0.40 2da0A3 THR 40 H -0.00 0.62 0.32 -0.55 8.28 8.68 2da0A3 THR 40 HA -0.00 0.19 0.82 -0.75 4.39 4.64 2da0A3 THR 40 HB 0.01 -0.04 0.04 -0.04 4.32 4.28 2da0A3 THR 40 HG23 0.01 0.00 -0.20 -0.04 1.22 0.99 2da0A3 ILE 41 H 0.02 0.71 0.30 -0.55 8.25 8.73 2da0A3 ILE 41 HA 0.00 0.23 1.04 -0.75 4.18 4.70 2da0A3 ILE 41 HB 0.08 -0.04 0.19 -0.04 1.89 2.08 2da0A3 ILE 41 HG12 0.03 0.01 -0.11 -0.04 1.49 1.37 2da0A3 ILE 41 HG13 -0.00 -0.00 -0.34 -0.04 1.21 0.82 2da0A3 ILE 41 HG23 0.14 0.03 -0.12 -0.04 0.93 0.94 2da0A3 ILE 41 HD13 0.21 -0.01 -0.08 -0.04 0.88 0.96 2da0A3 SER 42 H 0.00 0.39 0.15 -0.55 8.46 8.46 2da0A3 SER 42 HA 0.05 -0.04 0.37 -0.75 4.49 4.12 2da0A3 SER 42 HB2 0.03 0.00 -0.00 -0.04 3.95 3.94 2da0A3 SER 42 HB3 -0.02 0.02 0.12 -0.04 3.93 4.01 2da0A3 HIS 43 H 0.13 0.03 0.24 -0.55 8.41 8.27 2da0A3 HIS 43 HA 0.03 0.21 0.94 -0.75 4.63 5.06 2da0A3 HIS 43 HB2 0.03 -0.01 0.08 -0.04 3.26 3.32 2da0A3 HIS 43 HB3 0.03 0.07 -0.09 -0.04 3.20 3.17 2da0A3 HIS 43 HD2 0.02 0.02 -0.17 -0.04 6.97 6.80 2da0A3 HIS 43 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.70 2da0A3 ALA 44 H 0.10 0.18 0.09 -0.55 8.40 8.23 2da0A3 ALA 44 HA -0.01 0.07 0.46 -0.75 4.34 4.10 2da0A3 ALA 44 HB3 -0.02 0.00 -0.08 -0.04 1.41 1.27 2da0A3 THR 45 H 0.01 0.05 0.16 -0.55 8.28 7.95 2da0A3 THR 45 HA 0.03 0.19 0.74 -0.75 4.39 4.59 2da0A3 THR 45 HB 0.02 0.06 0.02 -0.04 4.32 4.39 2da0A3 THR 45 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 2da0A3 SER 46 H 0.01 -0.15 0.14 -0.55 8.46 7.92 2da0A3 SER 46 HA 0.02 0.30 0.89 -0.75 4.49 4.94 2da0A3 SER 46 HB2 0.01 0.07 -0.01 -0.04 3.95 3.97 2da0A3 SER 46 HB3 0.01 0.03 -0.05 -0.04 3.93 3.88 2da0A3 ASN 47 H 0.01 -0.08 0.13 -0.55 8.53 8.04 2da0A3 ASN 47 HA 0.01 0.05 0.35 -0.75 4.76 4.42 2da0A3 ASN 47 HB2 -0.01 -0.03 0.16 -0.04 2.88 2.96 2da0A3 ASN 47 HB3 -0.01 -0.07 0.08 -0.04 2.79 2.75 2da0A3 ASN 47 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.00 2da0A3 ASN 47 HD22 -0.00 0.02 0.00 -0.04 7.74 7.72 2da0A3 ARG 48 H 0.03 -0.01 -0.38 -0.55 8.46 7.55 2da0A3 ARG 48 HA 0.05 0.19 0.52 -0.75 4.34 4.34 2da0A3 ARG 48 HB2 0.14 -0.08 -0.19 -0.04 1.90 1.74 2da0A3 ARG 48 HB3 0.12 0.01 0.09 -0.04 1.80 1.97 2da0A3 ARG 48 HG2 0.05 0.06 0.14 -0.04 1.67 1.87 2da0A3 ARG 48 HG3 0.05 -0.01 -0.34 -0.04 1.67 1.33 2da0A3 ARG 48 HD2 0.11 -0.03 -0.07 -0.04 3.22 3.19 2da0A3 ARG 48 HD3 0.08 0.01 -0.00 -0.04 3.22 3.27 2da0A3 GLN 49 H 0.06 0.10 0.10 -0.55 8.47 8.18 2da0A3 GLN 49 HA 0.05 0.21 0.70 -0.75 4.36 4.57 2da0A3 GLN 49 HB2 0.03 -0.06 0.11 -0.04 2.15 2.19 2da0A3 GLN 49 HB3 0.03 0.11 0.06 -0.04 2.02 2.17 2da0A3 GLN 49 HG2 0.03 0.06 -0.01 -0.04 2.40 2.44 2da0A3 GLN 49 HG3 0.02 -0.03 -0.02 -0.04 2.39 2.32 2da0A3 GLN 49 HE21 0.02 0.02 -0.00 -0.04 6.97 6.96 2da0A3 GLN 49 HE22 0.01 -0.03 0.00 -0.04 7.69 7.64 2da0A3 PRO 50 HA 0.11 -0.00 0.51 -0.51 4.44 4.55 2da0A3 PRO 50 HB2 0.03 0.02 -0.10 -0.04 2.28 2.20 2da0A3 PRO 50 HB3 0.06 -0.09 0.10 -0.04 2.02 2.05 2da0A3 PRO 50 HG2 0.02 0.02 -0.02 -0.04 2.03 2.01 2da0A3 PRO 50 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 2da0A3 PRO 50 HD2 0.03 0.08 0.22 -0.04 3.68 3.97 2da0A3 PRO 50 HD3 0.04 0.26 0.25 -0.04 3.65 4.16 2da0A3 ALA 51 H 0.03 0.44 0.25 -0.55 8.40 8.57 2da0A3 ALA 51 HA -0.02 0.17 0.87 -0.75 4.34 4.61 2da0A3 ALA 51 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 2da0A3 LYS 52 H -0.00 0.23 0.12 -0.55 8.42 8.22 2da0A3 LYS 52 HA -0.01 0.23 0.92 -0.75 4.32 4.70 2da0A3 LYS 52 HB2 -0.01 0.01 0.09 -0.04 1.87 1.93 2da0A3 LYS 52 HB3 -0.01 0.01 -0.14 -0.04 1.79 1.61 2da0A3 LYS 52 HG2 0.00 -0.03 -0.22 -0.04 1.46 1.17 2da0A3 LYS 52 HG3 0.00 0.04 -0.19 -0.04 1.46 1.27 2da0A3 LYS 52 HD2 -0.00 0.02 -0.09 -0.04 1.69 1.57 2da0A3 LYS 52 HD3 0.00 0.00 -0.16 -0.04 1.68 1.48 2da0A3 LYS 52 HE2 0.01 0.01 -0.09 -0.04 2.99 2.88 2da0A3 LYS 52 HE3 0.01 -0.03 -0.12 -0.04 2.99 2.80 2da0A3 LEU 53 H -0.03 0.82 0.27 -0.55 8.37 8.88 2da0A3 LEU 53 HA -0.03 0.11 0.85 -0.75 4.35 4.53 2da0A3 LEU 53 HB2 -0.09 0.07 0.13 -0.04 1.64 1.71 2da0A3 LEU 53 HB3 -0.10 0.02 -0.10 -0.04 1.64 1.42 2da0A3 LEU 53 HG -0.09 -0.02 -0.24 -0.04 1.64 1.25 2da0A3 LEU 53 HD13 -0.21 0.01 -0.10 -0.04 0.93 0.59 2da0A3 LEU 53 HD23 -0.31 -0.01 -0.06 -0.04 0.89 0.48 2da0A3 ASN 54 H -0.01 0.16 0.17 -0.55 8.53 8.30 2da0A3 ASN 54 HA -0.01 0.16 0.67 -0.75 4.76 4.82 2da0A3 ASN 54 HB2 -0.02 0.08 0.11 -0.04 2.88 3.02 2da0A3 ASN 54 HB3 -0.01 -0.04 0.18 -0.04 2.79 2.88 2da0A3 ASN 54 HD21 -0.01 0.04 0.05 -0.04 7.03 7.07 2da0A3 ASN 54 HD22 -0.00 0.07 0.05 -0.04 7.74 7.82 2da0A3 LEU 55 H -0.01 0.54 0.34 -0.55 8.37 8.70 2da0A3 LEU 55 HA -0.01 0.07 0.45 -0.75 4.35 4.10 2da0A3 LEU 55 HB2 -0.01 0.13 0.10 -0.04 1.64 1.82 2da0A3 LEU 55 HB3 -0.01 0.09 -0.04 -0.04 1.64 1.64 2da0A3 LEU 55 HG -0.03 -0.01 -0.11 -0.04 1.64 1.46 2da0A3 LEU 55 HD13 -0.03 0.01 -0.19 -0.04 0.93 0.68 2da0A3 LEU 55 HD23 -0.00 -0.01 -0.20 -0.04 0.89 0.63 2da0A3 LEU 56 H -0.00 0.11 0.02 -0.55 8.37 7.95 2da0A3 LEU 56 HA 0.00 0.10 0.35 -0.75 4.35 4.05 2da0A3 LEU 56 HB2 0.01 -0.03 -0.04 -0.04 1.64 1.53 2da0A3 LEU 56 HB3 0.01 0.07 0.07 -0.04 1.64 1.75 2da0A3 LEU 56 HG 0.00 -0.07 0.12 -0.04 1.64 1.66 2da0A3 LEU 56 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 2da0A3 LEU 56 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.86 2da0A3 THR 57 H 0.01 -0.10 -0.72 -0.55 8.28 6.92 2da0A3 THR 57 HA 0.02 0.21 0.83 -0.75 4.39 4.70 2da0A3 THR 57 HB 0.04 0.00 0.03 -0.04 4.32 4.35 2da0A3 THR 57 HG23 0.00 -0.04 -0.13 -0.04 1.22 1.01 2da0A3 CYS 58 H 0.01 0.21 0.03 -0.55 8.50 8.20 2da0A3 CYS 58 HA 0.02 0.16 0.50 -0.75 4.58 4.51 2da0A3 CYS 58 HB2 -0.01 0.03 0.07 -0.04 2.97 3.02 2da0A3 CYS 58 HB3 0.00 -0.07 -0.16 -0.04 2.97 2.70 2da0A3 GLN 59 H 0.04 0.56 0.28 -0.55 8.47 8.80 2da0A3 GLN 59 HA 0.03 0.21 0.94 -0.75 4.36 4.78 2da0A3 GLN 59 HB2 0.04 0.13 -0.00 -0.04 2.15 2.27 2da0A3 GLN 59 HB3 0.05 -0.14 0.13 -0.04 2.02 2.02 2da0A3 GLN 59 HG2 0.04 -0.04 -0.16 -0.04 2.40 2.20 2da0A3 GLN 59 HG3 0.03 0.05 0.03 -0.04 2.39 2.46 2da0A3 GLN 59 HE21 0.02 0.02 -0.02 -0.04 6.97 6.95 2da0A3 GLN 59 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.63 2da0A3 VAL 60 H 0.02 0.24 0.06 -0.55 8.24 8.02 2da0A3 VAL 60 HA 0.11 0.11 0.73 -0.75 4.13 4.33 2da0A3 VAL 60 HB -0.02 0.04 0.16 -0.04 2.12 2.25 2da0A3 VAL 60 HG13 -0.11 -0.00 -0.18 -0.04 0.97 0.64 2da0A3 VAL 60 HG23 -0.05 0.01 -0.22 -0.04 0.95 0.65 2da0A3 LYS 61 H 0.17 0.61 0.25 -0.55 8.42 8.89 2da0A3 LYS 61 HA 0.09 0.24 0.91 -0.75 4.32 4.81 2da0A3 LYS 61 HB2 0.12 0.03 0.19 -0.04 1.87 2.16 2da0A3 LYS 61 HB3 0.10 -0.02 0.05 -0.04 1.79 1.88 2da0A3 LYS 61 HG2 0.06 0.08 -0.07 -0.04 1.46 1.50 2da0A3 LYS 61 HG3 0.07 -0.03 -0.15 -0.04 1.46 1.31 2da0A3 LYS 61 HD2 0.05 0.01 -0.04 -0.04 1.69 1.67 2da0A3 LYS 61 HD3 0.07 -0.05 -0.02 -0.04 1.68 1.63 2da0A3 LYS 61 HE2 0.06 0.04 -0.04 -0.04 2.99 3.01 2da0A3 LYS 61 HE3 0.05 0.03 -0.02 -0.04 2.99 3.00 2da0A3 PRO 62 HA 0.33 -0.11 0.57 -0.51 4.44 4.72 2da0A3 PRO 62 HB2 0.25 0.16 0.01 -0.04 2.28 2.66 2da0A3 PRO 62 HB3 0.17 -0.07 0.07 -0.04 2.02 2.15 2da0A3 PRO 62 HG2 0.09 0.08 0.12 -0.04 2.03 2.28 2da0A3 PRO 62 HG3 0.04 0.02 0.07 -0.04 2.03 2.12 2da0A3 PRO 62 HD2 0.07 0.10 0.31 -0.04 3.68 4.12 2da0A3 PRO 62 HD3 0.05 0.24 -0.05 -0.04 3.65 3.85 2da0A3 ASN 63 H 0.22 0.26 0.15 -0.55 8.53 8.61 2da0A3 ASN 63 HA 0.08 0.06 0.28 -0.75 4.76 4.43 2da0A3 ASN 63 HB2 0.04 -0.13 0.09 -0.04 2.88 2.83 2da0A3 ASN 63 HB3 0.07 -0.01 -0.14 -0.04 2.79 2.66 2da0A3 ASN 63 HD21 -0.06 0.25 -0.06 -0.04 7.03 7.12 2da0A3 ASN 63 HD22 -0.21 -0.02 -0.81 -0.04 7.74 6.65 2da0A3 ALA 64 H 0.03 -0.17 0.16 -0.55 8.40 7.88 2da0A3 ALA 64 HA 0.04 0.30 0.86 -0.75 4.34 4.78 2da0A3 ALA 64 HB3 0.03 0.01 0.00 -0.04 1.41 1.41 2da0A3 GLU 65 H 0.01 -0.10 0.19 -0.55 8.60 8.16 2da0A3 GLU 65 HA 0.00 0.18 0.59 -0.75 4.29 4.31 2da0A3 GLU 65 HB2 0.00 -0.09 0.12 -0.04 2.09 2.08 2da0A3 GLU 65 HB3 0.00 0.04 0.05 -0.04 1.99 2.04 2da0A3 GLU 65 HG2 0.01 -0.08 0.08 -0.04 2.34 2.31 2da0A3 GLU 65 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 2da0A3 ASP 66 H -0.01 -0.14 -0.02 -0.55 8.40 7.69 2da0A3 ASP 66 HA -0.04 0.16 0.45 -0.75 4.63 4.44 2da0A3 ASP 66 HB2 -0.05 -0.02 -0.05 -0.04 2.71 2.56 2da0A3 ASP 66 HB3 -0.08 -0.19 0.05 -0.04 2.70 2.45 2da0A3 LYS 67 H -0.12 -0.05 0.11 -0.55 8.42 7.80 2da0A3 LYS 67 HA -0.22 0.33 0.86 -0.75 4.32 4.54 2da0A3 LYS 67 HB2 -0.10 -0.06 0.05 -0.04 1.87 1.72 2da0A3 LYS 67 HB3 -0.11 -0.01 0.02 -0.04 1.79 1.65 2da0A3 LYS 67 HG2 -0.06 0.06 -0.46 -0.04 1.46 0.96 2da0A3 LYS 67 HG3 -0.04 -0.02 -0.06 -0.04 1.46 1.30 2da0A3 LYS 67 HD2 -0.02 -0.07 -0.01 -0.04 1.69 1.55 2da0A3 LYS 67 HD3 -0.05 0.06 0.01 -0.04 1.68 1.67 2da0A3 LYS 67 HE2 -0.02 0.17 -0.08 -0.04 2.99 3.02 2da0A3 LYS 67 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.85 2da0A3 LYS 68 H -0.19 -0.02 0.05 -0.55 8.42 7.71 2da0A3 LYS 68 HA -0.40 0.22 0.88 -0.75 4.32 4.26 2da0A3 LYS 68 HB2 -0.10 0.03 0.08 -0.04 1.87 1.84 2da0A3 LYS 68 HB3 -0.04 0.09 0.05 -0.04 1.79 1.85 2da0A3 LYS 68 HG2 0.05 0.02 -0.49 -0.04 1.46 0.99 2da0A3 LYS 68 HG3 -0.08 0.00 -0.42 -0.04 1.46 0.92 2da0A3 LYS 68 HD2 -0.01 0.26 -0.37 -0.04 1.69 1.53 2da0A3 LYS 68 HD3 0.02 -0.27 -0.40 -0.04 1.68 0.98 2da0A3 LYS 68 HE2 -0.03 -0.02 -0.09 -0.04 2.99 2.80 2da0A3 LYS 68 HE3 -0.06 -0.02 -0.05 -0.04 2.99 2.83 2da0A3 SER 69 H -0.35 0.36 -0.27 -0.55 8.46 7.65 2da0A3 SER 69 HA -0.07 0.14 0.80 -0.75 4.49 4.61 2da0A3 SER 69 HB2 -0.03 -0.10 -0.07 -0.04 3.95 3.70 2da0A3 SER 69 HB3 -0.02 0.10 0.08 -0.04 3.93 4.05 2da0A3 PHE 70 H -0.09 0.57 0.23 -0.55 8.34 8.49 2da0A3 PHE 70 HA 0.14 -0.02 0.61 -0.75 4.62 4.60 2da0A3 PHE 70 HB2 0.14 0.09 -0.16 -0.04 3.15 3.18 2da0A3 PHE 70 HB3 0.30 0.06 -0.36 -0.04 3.06 3.03 2da0A3 PHE 70 HD2 0.14 0.02 -0.51 -0.04 7.28 6.88 2da0A3 PHE 70 HE2 -0.12 -0.01 -0.27 -0.04 7.38 6.93 2da0A3 PHE 70 HZ -0.67 0.02 -0.19 -0.04 7.32 6.44 2da0A3 ASP 71 H 0.26 0.76 0.25 -0.55 8.40 9.12 2da0A3 ASP 71 HA 0.11 0.09 1.02 -0.75 4.63 5.09 2da0A3 ASP 71 HB2 0.15 0.10 0.19 -0.04 2.71 3.11 2da0A3 ASP 71 HB3 0.16 0.04 0.04 -0.04 2.70 2.91 2da0A3 LEU 72 H 0.20 0.32 0.08 -0.55 8.37 8.43 2da0A3 LEU 72 HA 0.23 0.34 0.99 -0.75 4.35 5.16 2da0A3 LEU 72 HB2 0.59 -0.03 -0.14 -0.04 1.64 2.01 2da0A3 LEU 72 HB3 0.41 -0.09 0.07 -0.04 1.64 1.99 2da0A3 LEU 72 HG 0.05 0.03 -0.32 -0.04 1.64 1.36 2da0A3 LEU 72 HD13 0.10 0.01 -0.25 -0.04 0.93 0.75 2da0A3 LEU 72 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 2da0A3 ILE 73 H 0.11 0.59 0.27 -0.55 8.25 8.67 2da0A3 ILE 73 HA 0.08 -0.01 0.81 -0.75 4.18 4.30 2da0A3 ILE 73 HB 0.06 -0.02 0.26 -0.04 1.89 2.15 2da0A3 ILE 73 HG12 0.06 -0.00 0.01 -0.04 1.49 1.52 2da0A3 ILE 73 HG13 0.09 -0.10 -0.06 -0.04 1.21 1.10 2da0A3 ILE 73 HG23 0.03 0.06 -0.02 -0.04 0.93 0.96 2da0A3 ILE 73 HD13 0.06 0.01 -0.01 -0.04 0.88 0.90 2da0A3 SER 74 H 0.05 0.41 0.34 -0.55 8.46 8.71 2da0A3 SER 74 HA -0.03 0.09 0.53 -0.75 4.49 4.33 2da0A3 SER 74 HB2 -0.03 0.00 -0.04 -0.04 3.95 3.84 2da0A3 SER 74 HB3 -0.18 -0.16 0.11 -0.04 3.93 3.65 2da0A3 HIS 75 H 0.13 0.06 0.09 -0.55 8.41 8.15 2da0A3 HIS 75 HA 0.01 0.19 0.36 -0.75 4.63 4.44 2da0A3 HIS 75 HB2 0.01 0.06 0.00 -0.04 3.26 3.30 2da0A3 HIS 75 HB3 0.00 0.02 0.10 -0.04 3.20 3.28 2da0A3 HIS 75 HD2 0.02 0.08 -0.04 -0.04 6.97 6.98 2da0A3 HIS 75 HE1 0.02 0.03 0.01 -0.04 7.75 7.76 2da0A3 ASN 76 H -0.97 0.01 -0.15 -0.55 8.53 6.88 2da0A3 ASN 76 HA -0.04 0.27 0.78 -0.75 4.76 5.01 2da0A3 ASN 76 HB2 0.00 0.02 0.15 -0.04 2.88 3.01 2da0A3 ASN 76 HB3 0.09 0.02 -0.12 -0.04 2.79 2.74 2da0A3 ASN 76 HD21 0.08 0.03 0.02 -0.04 7.03 7.11 2da0A3 ASN 76 HD22 0.11 -0.01 0.01 -0.04 7.74 7.80 2da0A3 ARG 77 H -0.12 0.39 -0.28 -0.55 8.46 7.90 2da0A3 ARG 77 HA -0.05 0.12 0.42 -0.75 4.34 4.08 2da0A3 ARG 77 HB2 -0.10 0.07 -0.40 -0.04 1.90 1.42 2da0A3 ARG 77 HB3 0.12 -0.06 -0.15 -0.04 1.80 1.68 2da0A3 ARG 77 HG2 -0.16 -0.01 0.12 -0.04 1.67 1.57 2da0A3 ARG 77 HG3 -0.09 0.07 0.17 -0.04 1.67 1.78 2da0A3 ARG 77 HD2 -0.12 0.01 0.03 -0.04 3.22 3.09 2da0A3 ARG 77 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.09 2da0A3 THR 78 H -0.08 0.23 0.16 -0.55 8.28 8.04 2da0A3 THR 78 HA 0.08 0.12 1.08 -0.75 4.39 4.92 2da0A3 THR 78 HB -0.04 -0.01 0.05 -0.04 4.32 4.27 2da0A3 THR 78 HG23 0.09 0.03 -0.06 -0.04 1.22 1.24 2da0A3 TYR 79 H 0.15 0.53 0.25 -0.55 8.29 8.67 2da0A3 TYR 79 HA -0.53 0.19 0.97 -0.75 4.56 4.44 2da0A3 TYR 79 HB2 -0.01 0.16 0.15 -0.04 3.06 3.32 2da0A3 TYR 79 HB3 -0.56 -0.03 0.05 -0.04 2.98 2.40 2da0A3 TYR 79 HD2 -0.09 -0.08 -0.25 -0.04 7.15 6.69 2da0A3 TYR 79 HE2 -0.05 -0.03 -0.12 -0.04 6.85 6.61 2da0A3 HIS 80 H -0.57 0.21 0.19 -0.55 8.41 7.70 2da0A3 HIS 80 HA -0.09 0.16 1.04 -0.75 4.63 4.99 2da0A3 HIS 80 HB2 -0.25 -0.07 0.12 -0.04 3.26 3.01 2da0A3 HIS 80 HB3 0.05 0.04 0.01 -0.04 3.20 3.26 2da0A3 HIS 80 HD2 -0.24 -0.02 -0.06 -0.04 6.97 6.61 2da0A3 HIS 80 HE1 -0.05 0.00 -0.17 -0.04 7.75 7.49 2da0A3 PHE 81 H -0.11 0.43 0.31 -0.55 8.34 8.42 2da0A3 PHE 81 HA 0.12 0.36 1.02 -0.75 4.62 5.37 2da0A3 PHE 81 HB2 -1.82 0.04 -0.02 -0.04 3.15 1.31 2da0A3 PHE 81 HB3 -0.48 -0.04 0.01 -0.04 3.06 2.51 2da0A3 PHE 81 HD2 -0.08 0.11 -0.11 -0.04 7.28 7.16 2da0A3 PHE 81 HE2 0.04 0.01 -0.12 -0.04 7.38 7.27 2da0A3 PHE 81 HZ 0.09 0.02 -0.10 -0.04 7.32 7.29 2da0A3 GLN 82 H -0.32 0.46 0.20 -0.55 8.47 8.27 2da0A3 GLN 82 HA -0.43 0.03 0.83 -0.75 4.36 4.03 2da0A3 GLN 82 HB2 -2.29 0.01 -0.18 -0.04 2.15 -0.35 2da0A3 GLN 82 HB3 -1.89 -0.07 -0.03 -0.04 2.02 -0.01 2da0A3 GLN 82 HG2 -0.52 0.17 -0.16 -0.04 2.40 1.85 2da0A3 GLN 82 HG3 -0.51 0.18 0.22 -0.04 2.39 2.24 2da0A3 GLN 82 HE21 -0.26 -0.03 -0.03 -0.04 6.97 6.62 2da0A3 GLN 82 HE22 -0.45 0.02 -0.08 -0.04 7.69 7.14 2da0A3 ALA 83 H -0.02 0.26 -0.06 -0.55 8.40 8.03 2da0A3 ALA 83 HA 0.12 0.05 0.58 -0.75 4.34 4.34 2da0A3 ALA 83 HB3 0.29 -0.01 -0.05 -0.04 1.41 1.60 2da0A3 GLU 84 H 0.13 0.08 0.19 -0.55 8.60 8.45 2da0A3 GLU 84 HA 0.00 0.21 0.63 -0.75 4.29 4.38 2da0A3 GLU 84 HB2 0.10 -0.06 0.17 -0.04 2.09 2.26 2da0A3 GLU 84 HB3 0.05 0.03 -0.01 -0.04 1.99 2.01 2da0A3 GLU 84 HG2 0.04 0.05 -0.01 -0.04 2.34 2.38 2da0A3 GLU 84 HG3 0.07 0.00 -0.07 -0.04 2.34 2.30 2da0A3 ASP 85 H 0.10 0.02 0.14 -0.55 8.40 8.11 2da0A3 ASP 85 HA 0.04 0.33 0.94 -0.75 4.63 5.18 2da0A3 ASP 85 HB2 0.06 -0.01 0.12 -0.04 2.71 2.84 2da0A3 ASP 85 HB3 0.05 -0.12 0.08 -0.04 2.70 2.66 2da0A3 GLU 86 H 0.04 0.26 0.14 -0.55 8.60 8.50 2da0A3 GLU 86 HA 0.08 0.12 0.33 -0.75 4.29 4.07 2da0A3 GLU 86 HB2 0.03 0.05 0.14 -0.04 2.09 2.27 2da0A3 GLU 86 HB3 0.05 0.02 0.05 -0.04 1.99 2.07 2da0A3 GLU 86 HG2 0.09 -0.01 0.02 -0.04 2.34 2.40 2da0A3 GLU 86 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 2da0A3 GLN 87 H 0.06 0.08 -0.17 -0.55 8.47 7.90 2da0A3 GLN 87 HA 0.08 0.14 0.40 -0.75 4.36 4.22 2da0A3 GLN 87 HB2 0.04 -0.06 0.05 -0.04 2.15 2.14 2da0A3 GLN 87 HB3 0.03 0.08 -0.02 -0.04 2.02 2.07 2da0A3 GLN 87 HG2 0.04 -0.07 0.03 -0.04 2.40 2.36 2da0A3 GLN 87 HG3 0.03 0.05 0.02 -0.04 2.39 2.45 2da0A3 GLN 87 HE21 0.07 -0.06 -0.06 -0.04 6.97 6.88 2da0A3 GLN 87 HE22 0.07 0.06 -0.01 -0.04 7.69 7.77 2da0A3 ASP 88 H 0.09 0.01 -0.30 -0.55 8.40 7.65 2da0A3 ASP 88 HA -0.04 0.10 0.37 -0.75 4.63 4.31 2da0A3 ASP 88 HB2 0.12 -0.08 0.18 -0.04 2.71 2.89 2da0A3 ASP 88 HB3 0.25 -0.01 0.13 -0.04 2.70 3.02 2da0A3 TYR 89 H 0.26 0.41 -0.24 -0.55 8.29 8.17 2da0A3 TYR 89 HA 0.23 -0.00 0.38 -0.75 4.56 4.42 2da0A3 TYR 89 HB2 0.11 -0.13 0.07 -0.04 3.06 3.07 2da0A3 TYR 89 HB3 0.06 0.13 0.21 -0.04 2.98 3.33 2da0A3 TYR 89 HD2 0.10 -0.11 -0.05 -0.04 7.15 7.05 2da0A3 TYR 89 HE2 0.07 0.05 -0.05 -0.04 6.85 6.88 2da0A3 VAL 90 H 0.28 0.47 0.07 -0.55 8.24 8.51 2da0A3 VAL 90 HA -0.30 0.04 0.33 -0.75 4.13 3.44 2da0A3 VAL 90 HB 0.05 0.01 0.11 -0.04 2.12 2.25 2da0A3 VAL 90 HG13 -0.13 -0.00 -0.07 -0.04 0.97 0.73 2da0A3 VAL 90 HG23 0.19 0.06 0.08 -0.04 0.95 1.24 2da0A3 ALA 91 H -0.08 0.42 -0.53 -0.55 8.40 7.66 2da0A3 ALA 91 HA -0.38 -0.00 0.44 -0.75 4.34 3.64 2da0A3 ALA 91 HB3 -0.11 0.04 0.07 -0.04 1.41 1.37 2da0A3 TRP 92 H -0.13 0.63 0.07 -0.55 7.97 8.00 2da0A3 TRP 92 HA -0.18 -0.05 0.32 -0.75 4.62 3.95 2da0A3 TRP 92 HB2 -0.24 0.13 0.26 -0.04 3.23 3.34 2da0A3 TRP 92 HB3 -0.41 -0.05 -0.07 -0.04 3.23 2.65 2da0A3 TRP 92 HD1 0.02 -0.10 -0.22 -0.04 7.22 6.88 2da0A3 TRP 92 HE1 0.04 0.16 0.04 -0.04 10.20 10.40 2da0A3 TRP 92 HE3 -0.17 -0.07 -0.05 -0.04 7.59 7.26 2da0A3 TRP 92 HZ2 -0.01 -0.09 -0.31 -0.04 7.44 7.00 2da0A3 TRP 92 HZ3 -0.09 0.01 -0.15 -0.04 7.13 6.86 2da0A3 TRP 92 HH2 -0.06 -0.04 -0.36 -0.04 7.19 6.70 2da0A3 ILE 93 H -0.31 0.52 -0.13 -0.55 8.25 7.77 2da0A3 ILE 93 HA -0.32 -0.04 0.26 -0.75 4.18 3.32 2da0A3 ILE 93 HB -0.51 0.12 -0.02 -0.04 1.89 1.44 2da0A3 ILE 93 HG12 -0.85 -0.01 -0.08 -0.04 1.49 0.52 2da0A3 ILE 93 HG13 -0.82 0.04 -0.08 -0.04 1.21 0.30 2da0A3 ILE 93 HG23 -0.20 -0.00 -0.07 -0.04 0.93 0.62 2da0A3 ILE 93 HD13 -0.39 -0.02 -0.12 -0.04 0.88 0.32 2da0A3 SER 94 H -0.34 0.38 -0.45 -0.55 8.46 7.51 2da0A3 SER 94 HA -0.21 -0.01 0.42 -0.75 4.49 3.94 2da0A3 SER 94 HB2 -0.74 0.21 0.24 -0.04 3.95 3.61 2da0A3 SER 94 HB3 -0.38 0.09 0.18 -0.04 3.93 3.77 2da0A3 VAL 95 H -0.13 0.63 -0.06 -0.55 8.24 8.13 2da0A3 VAL 95 HA -0.04 0.27 0.57 -0.75 4.13 4.17 2da0A3 VAL 95 HB 0.05 -0.13 0.06 -0.04 2.12 2.06 2da0A3 VAL 95 HG13 -0.04 0.00 -0.50 -0.04 0.97 0.39 2da0A3 VAL 95 HG23 -0.17 -0.05 -0.17 -0.04 0.95 0.53 2da0A3 LEU 96 H 0.05 0.47 0.06 -0.55 8.37 8.40 2da0A3 LEU 96 HA 0.00 -0.05 0.24 -0.75 4.35 3.79 2da0A3 LEU 96 HB2 -0.13 0.04 -0.02 -0.04 1.64 1.49 2da0A3 LEU 96 HB3 -0.09 -0.01 -0.11 -0.04 1.64 1.38 2da0A3 LEU 96 HG 0.13 0.06 -0.03 -0.04 1.64 1.76 2da0A3 LEU 96 HD13 -0.50 -0.03 -0.30 -0.04 0.93 0.06 2da0A3 LEU 96 HD23 -0.13 -0.02 -0.13 -0.04 0.89 0.58 2da0A3 THR 97 H -0.08 0.42 -0.36 -0.55 8.28 7.71 2da0A3 THR 97 HA -0.04 0.02 0.44 -0.75 4.39 4.05 2da0A3 THR 97 HB -0.07 0.07 0.09 -0.04 4.32 4.37 2da0A3 THR 97 HG23 -0.03 -0.02 0.04 -0.04 1.22 1.17 2da0A3 ASN 98 H -0.05 0.43 -0.16 -0.55 8.53 8.20 2da0A3 ASN 98 HA -0.02 -0.08 0.43 -0.75 4.76 4.33 2da0A3 ASN 98 HB2 -0.03 0.22 0.47 -0.04 2.88 3.50 2da0A3 ASN 98 HB3 -0.01 -0.20 -0.07 -0.04 2.79 2.47 2da0A3 ASN 98 HD21 0.00 0.21 -0.16 -0.04 7.03 7.04 2da0A3 ASN 98 HD22 0.02 -0.25 -0.02 -0.04 7.74 7.44 2da0A3 SER 99 H -0.02 0.60 0.10 -0.55 8.46 8.60 2da0A3 SER 99 HA -0.01 -0.11 0.28 -0.75 4.49 3.90 2da0A3 SER 99 HB2 -0.00 0.34 0.09 -0.04 3.95 4.34 2da0A3 SER 99 HB3 -0.00 0.07 -0.06 -0.04 3.93 3.90 2da0A3 LYS 100 H -0.01 0.36 -0.68 -0.55 8.42 7.53 2da0A3 LYS 100 HA -0.01 -0.05 0.34 -0.75 4.32 3.85 2da0A3 LYS 100 HB2 -0.01 -0.00 0.00 -0.04 1.87 1.82 2da0A3 LYS 100 HB3 -0.01 0.25 0.24 -0.04 1.79 2.23 2da0A3 LYS 100 HG2 -0.00 -0.07 -0.31 -0.04 1.46 1.04 2da0A3 LYS 100 HG3 -0.00 0.00 -0.10 -0.04 1.46 1.32 2da0A3 LYS 100 HD2 -0.01 -0.03 0.07 -0.04 1.69 1.68 2da0A3 LYS 100 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 2da0A3 LYS 100 HE2 0.00 0.17 -0.00 -0.04 2.99 3.12 2da0A3 LYS 100 HE3 -0.00 -0.09 0.01 -0.04 2.99 2.87 2da0A3 GLU 101 H -0.01 0.62 0.20 -0.55 8.60 8.86 2da0A3 GLU 101 HA -0.01 0.00 0.45 -0.75 4.29 3.99 2da0A3 GLU 101 HB2 -0.01 0.01 0.22 -0.04 2.09 2.27 2da0A3 GLU 101 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.95 2da0A3 GLU 101 HG2 -0.01 0.22 0.20 -0.04 2.34 2.70 2da0A3 GLU 101 HG3 -0.01 -0.06 0.04 -0.04 2.34 2.26 2da0A3 GLU 102 H -0.01 0.62 -0.10 -0.55 8.60 8.56 2da0A3 GLU 102 HA -0.02 -0.01 0.34 -0.75 4.29 3.85 2da0A3 GLU 102 HB2 -0.01 0.08 -0.09 -0.04 2.09 2.02 2da0A3 GLU 102 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 2da0A3 GLU 102 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 2da0A3 GLU 102 HG3 -0.01 0.06 -0.05 -0.04 2.34 2.30 2da0A3 ALA 103 H -0.01 0.39 -0.84 -0.55 8.40 7.38 2da0A3 ALA 103 HA -0.02 0.03 0.74 -0.75 4.34 4.33 2da0A3 ALA 103 HB3 -0.01 0.00 0.13 -0.04 1.41 1.49 2da0A3 LEU 104 H -0.01 0.47 0.15 -0.55 8.37 8.43 2da0A3 LEU 104 HA -0.00 0.08 0.66 -0.75 4.35 4.34 2da0A3 LEU 104 HB2 -0.01 -0.02 0.23 -0.04 1.64 1.80 2da0A3 LEU 104 HB3 -0.00 -0.01 -0.01 -0.04 1.64 1.58 2da0A3 LEU 104 HG 0.00 0.05 -0.05 -0.04 1.64 1.60 2da0A3 LEU 104 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.84 2da0A3 LEU 104 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 2da0A3 THR 105 H -0.02 0.63 0.20 -0.55 8.28 8.54 2da0A3 THR 105 HA -0.02 0.03 0.33 -0.75 4.39 3.97 2da0A3 THR 105 HB -0.02 -0.01 0.09 -0.04 4.32 4.35 2da0A3 THR 105 HG23 -0.03 -0.01 -0.13 -0.04 1.22 1.01 2da0A3 MET 106 H -0.05 0.11 -0.53 -0.55 8.47 7.45 2da0A3 MET 106 HA -0.09 0.03 0.47 -0.75 4.52 4.17 2da0A3 MET 106 HB2 -0.09 -0.08 0.04 -0.04 2.15 1.98 2da0A3 MET 106 HB3 -0.05 -0.02 0.07 -0.04 2.03 1.98 2da0A3 MET 106 HG2 -0.05 -0.01 -0.07 -0.04 2.63 2.46 2da0A3 MET 106 HG3 -0.08 0.04 -0.20 -0.04 2.56 2.29 2da0A3 MET 106 HE3 -0.05 -0.03 -0.03 -0.04 2.10 1.95 2da0A3 ALA 107 H -0.07 0.07 -0.51 -0.55 8.40 7.33 2da0A3 ALA 107 HA -0.25 -0.07 0.43 -0.75 4.34 3.70 2da0A3 ALA 107 HB3 0.01 0.04 0.21 -0.04 1.41 1.62 2da0A3 PHE 108 H 0.10 0.01 0.14 -0.55 8.34 8.04 2da0A3 PHE 108 HA -0.00 0.10 0.48 -0.75 4.62 4.45 2da0A3 PHE 108 HB2 -0.00 -0.05 0.01 -0.04 3.15 3.07 2da0A3 PHE 108 HB3 -0.00 0.03 -0.03 -0.04 3.06 3.02 2da0A3 PHE 108 HD2 -0.00 -0.00 0.06 -0.04 7.28 7.30 2da0A3 PHE 108 HE2 -0.00 -0.02 0.02 -0.04 7.38 7.34 2da0A3 PHE 108 HZ -0.00 -0.03 0.01 -0.04 7.32 7.26 2da0A3 SER 109 H 0.10 0.16 0.13 -0.55 8.46 8.31 2da0A3 SER 109 HA 0.06 0.13 0.88 -0.75 4.49 4.80 2da0A3 SER 109 HB2 0.03 -0.03 0.16 -0.04 3.95 4.07 2da0A3 SER 109 HB3 0.03 -0.04 0.01 -0.04 3.93 3.88 2da0A3 GLY 110 H 0.05 0.16 0.06 -0.55 8.43 8.15 2da0A3 GLY 110 HA2 0.02 0.02 0.34 -0.51 4.01 3.88 2da0A3 GLY 110 HA3 0.03 0.14 0.71 -0.51 4.01 4.37 2da0A3 PRO 111 HA -0.01 0.05 0.39 -0.51 4.44 4.37 2da0A3 PRO 111 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 2da0A3 PRO 111 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 2da0A3 PRO 111 HG2 0.01 0.01 0.13 -0.04 2.03 2.14 2da0A3 PRO 111 HG3 0.01 0.05 0.08 -0.04 2.03 2.14 2da0A3 PRO 111 HD2 0.02 0.09 0.20 -0.04 3.68 3.94 2da0A3 PRO 111 HD3 0.03 0.09 0.16 -0.04 3.65 3.90 2da0A3 SER 112 H -0.03 0.19 0.18 -0.55 8.46 8.26 2da0A3 SER 112 HA -0.01 0.15 0.89 -0.75 4.49 4.77 2da0A3 SER 112 HB2 -0.00 0.04 -0.04 -0.04 3.95 3.91 2da0A3 SER 112 HB3 -0.01 0.03 0.05 -0.04 3.93 3.96 2da0A3 SER 113 H -0.01 0.12 0.10 -0.55 8.46 8.12 2da0A3 SER 113 HA -0.02 -0.04 0.33 -0.75 4.49 4.01 2da0A3 SER 113 HB2 -0.01 -0.00 0.02 -0.04 3.95 3.91 2da0A3 SER 113 HB3 -0.01 0.02 0.14 -0.04 3.93 4.03 2da0A3 GLY 114 H -0.03 0.06 0.12 -0.55 8.43 8.03 2da0A3 GLY 114 HA2 -0.03 0.18 0.58 -0.51 4.01 4.22 2da0A3 GLY 114 HA3 -0.05 0.10 0.20 -0.51 4.01 3.75