============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 10 1.000 6.534 1.908 0.950 -99.200 -91.000 PHE 27 1.000 -4.891 2.438 -3.919 -99.200 -91.000 TRP 44 1.040 -0.558 -4.118 -1.150 -99.200 -91.000 TRP6 44 1.020 -0.499 -1.829 -1.715 -99.200 -91.000 PHE 45 1.000 -2.373 -6.607 6.838 -99.200 -91.000 TRP 49 1.040 -10.011 -6.964 13.685 -99.200 -91.000 TRP6 49 1.020 -8.244 -7.702 15.062 -99.200 -91.000 HIS 59 0.900 -15.735 -9.032 -7.110 -99.200 -91.000 PHE 66 1.000 15.175 -6.553 -7.962 -99.200 -91.000 HIS 69 0.900 15.778 -2.196 -14.480 -99.200 -91.000 TYR 73 0.840 12.858 -6.309 -4.440 -99.200 -91.000 PHE 75 1.000 7.182 -4.608 -3.329 -99.200 -91.000 PHE 86 1.000 -12.986 -3.577 -2.516 -99.200 -91.000 TYR 90 0.840 -7.528 0.686 1.127 -99.200 -91.000 TYR 96 0.840 16.224 -4.935 2.028 -99.200 -91.000 PHE 100 1.000 7.822 -2.676 9.967 -99.200 -91.000 PHE 105 1.000 -2.942 3.003 0.941 -99.200 -91.000 HIS 110 0.900 -16.749 10.235 -4.192 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2davA4 GLY 1 HA2 0.00 -0.06 0.15 -0.51 4.01 3.60 2davA4 GLY 1 HA3 0.00 -0.02 0.15 -0.51 4.01 3.63 2davA4 SER 2 H 0.00 0.07 0.10 -0.55 8.46 8.09 2davA4 SER 2 HA 0.00 0.14 0.82 -0.75 4.49 4.69 2davA4 SER 2 HB2 0.00 -0.03 0.06 -0.04 3.95 3.94 2davA4 SER 2 HB3 0.00 -0.00 0.08 -0.04 3.93 3.96 2davA4 SER 3 H 0.00 0.08 0.17 -0.55 8.46 8.16 2davA4 SER 3 HA 0.00 0.09 0.47 -0.75 4.49 4.30 2davA4 SER 3 HB2 0.00 0.03 0.11 -0.04 3.95 4.05 2davA4 SER 3 HB3 0.00 -0.02 0.10 -0.04 3.93 3.97 2davA4 GLY 4 H 0.00 0.16 0.11 -0.55 8.43 8.15 2davA4 GLY 4 HA2 0.00 0.08 0.41 -0.51 4.01 3.99 2davA4 GLY 4 HA3 0.00 0.04 0.40 -0.51 4.01 3.94 2davA4 SER 5 H 0.00 0.28 0.19 -0.55 8.46 8.39 2davA4 SER 5 HA 0.01 0.08 0.55 -0.75 4.49 4.38 2davA4 SER 5 HB2 0.00 0.13 -0.19 -0.04 3.95 3.85 2davA4 SER 5 HB3 0.00 -0.03 -0.08 -0.04 3.93 3.78 2davA4 SER 6 H 0.01 0.27 0.20 -0.55 8.46 8.39 2davA4 SER 6 HA 0.01 0.14 0.78 -0.75 4.49 4.66 2davA4 SER 6 HB2 0.01 -0.00 -0.02 -0.04 3.95 3.90 2davA4 SER 6 HB3 0.01 -0.01 0.01 -0.04 3.93 3.91 2davA4 GLY 7 H 0.01 0.07 0.11 -0.55 8.43 8.08 2davA4 GLY 7 HA2 0.02 0.05 0.31 -0.51 4.01 3.88 2davA4 GLY 7 HA3 0.02 0.23 0.93 -0.51 4.01 4.68 2davA4 ILE 8 H 0.02 0.05 0.15 -0.55 8.25 7.93 2davA4 ILE 8 HA 0.02 0.06 0.51 -0.75 4.18 4.02 2davA4 ILE 8 HB 0.02 0.02 0.06 -0.04 1.89 1.95 2davA4 ILE 8 HG12 0.02 0.09 0.01 -0.04 1.49 1.56 2davA4 ILE 8 HG13 0.01 0.01 -0.01 -0.04 1.21 1.17 2davA4 ILE 8 HG23 0.04 0.01 -0.22 -0.04 0.93 0.72 2davA4 ILE 8 HD13 0.01 -0.01 0.09 -0.04 0.88 0.93 2davA4 LEU 9 H 0.05 0.03 0.15 -0.55 8.37 8.06 2davA4 LEU 9 HA 0.05 0.25 0.93 -0.75 4.35 4.82 2davA4 LEU 9 HB2 0.05 0.08 -0.07 -0.04 1.64 1.67 2davA4 LEU 9 HB3 0.07 -0.03 0.03 -0.04 1.64 1.66 2davA4 LEU 9 HG 0.04 -0.07 0.03 -0.04 1.64 1.59 2davA4 LEU 9 HD13 0.05 0.03 -0.00 -0.04 0.93 0.97 2davA4 LEU 9 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.81 2davA4 PHE 10 H 0.17 -0.00 0.08 -0.55 8.34 8.04 2davA4 PHE 10 HA 0.00 0.05 0.47 -0.75 4.62 4.39 2davA4 PHE 10 HB2 -0.05 -0.09 0.08 -0.04 3.15 3.05 2davA4 PHE 10 HB3 -0.03 0.04 0.11 -0.04 3.06 3.13 2davA4 PHE 10 HD2 -0.01 -0.08 -0.10 -0.04 7.28 7.05 2davA4 PHE 10 HE2 -0.01 -0.03 -0.12 -0.04 7.38 7.17 2davA4 PHE 10 HZ -0.11 -0.03 -0.13 -0.04 7.32 7.01 2davA4 ILE 11 H -0.02 0.36 0.43 -0.55 8.25 8.48 2davA4 ILE 11 HA -0.03 -0.02 0.23 -0.75 4.18 3.61 2davA4 ILE 11 HB -0.09 -0.02 0.11 -0.04 1.89 1.85 2davA4 ILE 11 HG12 -0.01 0.13 0.11 -0.04 1.49 1.68 2davA4 ILE 11 HG13 -0.03 -0.01 0.01 -0.04 1.21 1.14 2davA4 ILE 11 HG23 -0.06 -0.02 -0.13 -0.04 0.93 0.68 2davA4 ILE 11 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.79 2davA4 GLU 12 H -0.22 0.22 0.07 -0.55 8.60 8.12 2davA4 GLU 12 HA -0.12 0.10 0.68 -0.75 4.29 4.20 2davA4 GLU 12 HB2 -0.12 -0.02 0.05 -0.04 2.09 1.96 2davA4 GLU 12 HB3 -0.17 -0.28 0.00 -0.04 1.99 1.50 2davA4 GLU 12 HG2 -0.06 -0.04 -0.10 -0.04 2.34 2.09 2davA4 GLU 12 HG3 -0.07 0.14 -0.14 -0.04 2.34 2.23 2davA4 LYS 13 H -0.09 0.14 0.21 -0.55 8.42 8.12 2davA4 LYS 13 HA -0.15 0.19 0.93 -0.75 4.32 4.53 2davA4 LYS 13 HB2 0.03 -0.06 0.03 -0.04 1.87 1.83 2davA4 LYS 13 HB3 0.13 0.01 -0.05 -0.04 1.79 1.83 2davA4 LYS 13 HG2 0.31 -0.04 -0.11 -0.04 1.46 1.57 2davA4 LYS 13 HG3 -0.03 0.11 -0.44 -0.04 1.46 1.06 2davA4 LYS 13 HD2 0.07 -0.05 -0.02 -0.04 1.69 1.64 2davA4 LYS 13 HD3 0.09 -0.04 -0.02 -0.04 1.68 1.67 2davA4 LYS 13 HE2 0.03 -0.07 0.03 -0.04 2.99 2.93 2davA4 LYS 13 HE3 -0.00 0.35 0.08 -0.04 2.99 3.37 2davA4 PRO 14 HA 0.05 0.15 0.41 -0.51 4.44 4.53 2davA4 PRO 14 HB2 -0.71 -0.04 -0.02 -0.04 2.28 1.47 2davA4 PRO 14 HB3 0.29 0.00 -0.25 -0.04 2.02 2.02 2davA4 PRO 14 HG2 -0.30 0.00 -0.05 -0.04 2.03 1.64 2davA4 PRO 14 HG3 -0.04 0.03 -0.07 -0.04 2.03 1.91 2davA4 PRO 14 HD2 0.26 0.06 0.10 -0.04 3.68 4.06 2davA4 PRO 14 HD3 0.18 0.12 0.12 -0.04 3.65 4.03 2davA4 GLN 15 H 0.00 0.39 0.35 -0.55 8.47 8.66 2davA4 GLN 15 HA 0.02 -0.03 0.39 -0.75 4.36 3.99 2davA4 GLN 15 HB2 0.02 -0.05 0.23 -0.04 2.15 2.31 2davA4 GLN 15 HB3 0.04 0.07 0.07 -0.04 2.02 2.16 2davA4 GLN 15 HG2 0.01 -0.03 0.08 -0.04 2.40 2.43 2davA4 GLN 15 HG3 0.02 -0.02 0.05 -0.04 2.39 2.40 2davA4 GLN 15 HE21 0.00 -0.05 0.08 -0.04 6.97 6.96 2davA4 GLN 15 HE22 -0.02 -0.13 0.20 -0.04 7.69 7.70 2davA4 GLY 16 H 0.11 0.04 0.28 -0.55 8.43 8.31 2davA4 GLY 16 HA2 0.36 -0.02 0.34 -0.51 4.01 4.19 2davA4 GLY 16 HA3 0.28 0.06 0.41 -0.51 4.01 4.25 2davA4 GLY 17 H 0.30 0.07 0.19 -0.55 8.43 8.43 2davA4 GLY 17 HA2 0.06 0.18 0.69 -0.51 4.01 4.43 2davA4 GLY 17 HA3 0.03 0.00 0.36 -0.51 4.01 3.90 2davA4 THR 18 H -0.03 0.23 0.11 -0.55 8.28 8.04 2davA4 THR 18 HA -0.01 0.23 0.95 -0.75 4.39 4.81 2davA4 THR 18 HB -0.19 -0.01 0.06 -0.04 4.32 4.14 2davA4 THR 18 HG23 -0.41 -0.03 -0.32 -0.04 1.22 0.42 2davA4 VAL 19 H -0.00 0.59 0.22 -0.55 8.24 8.49 2davA4 VAL 19 HA -0.07 0.14 0.92 -0.75 4.13 4.37 2davA4 VAL 19 HB -0.06 -0.04 -0.11 -0.04 2.12 1.87 2davA4 VAL 19 HG13 0.03 0.04 -0.09 -0.04 0.97 0.91 2davA4 VAL 19 HG23 -0.06 -0.01 -0.22 -0.04 0.95 0.62 2davA4 LYS 20 H -0.05 0.12 0.12 -0.55 8.42 8.05 2davA4 LYS 20 HA 0.02 0.10 0.54 -0.75 4.32 4.22 2davA4 LYS 20 HB2 -0.02 0.00 0.08 -0.04 1.87 1.89 2davA4 LYS 20 HB3 -0.02 -0.02 -0.02 -0.04 1.79 1.69 2davA4 LYS 20 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 2davA4 LYS 20 HG3 0.02 -0.00 -0.01 -0.04 1.46 1.43 2davA4 LYS 20 HD2 0.07 0.18 -0.66 -0.04 1.69 1.25 2davA4 LYS 20 HD3 0.09 -0.02 -0.14 -0.04 1.68 1.57 2davA4 LYS 20 HE2 0.10 -0.03 -0.09 -0.04 2.99 2.93 2davA4 LYS 20 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 2davA4 VAL 21 H 0.03 0.55 0.25 -0.55 8.24 8.52 2davA4 VAL 21 HA -0.03 0.42 0.46 -0.75 4.13 4.24 2davA4 VAL 21 HB 0.02 -0.29 0.28 -0.04 2.12 2.09 2davA4 VAL 21 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 2davA4 VAL 21 HG23 0.04 0.06 -0.13 -0.04 0.95 0.88 2davA4 GLY 22 H -0.07 0.47 0.03 -0.55 8.43 8.31 2davA4 GLY 22 HA2 -0.04 -0.03 0.34 -0.51 4.01 3.77 2davA4 GLY 22 HA3 -0.02 0.17 0.74 -0.51 4.01 4.38 2davA4 GLU 23 H -0.05 0.43 -0.43 -0.55 8.60 8.01 2davA4 GLU 23 HA -0.05 0.11 0.50 -0.75 4.29 4.10 2davA4 GLU 23 HB2 -0.05 0.22 0.08 -0.04 2.09 2.30 2davA4 GLU 23 HB3 -0.06 -0.02 0.11 -0.04 1.99 1.98 2davA4 GLU 23 HG2 -0.04 -0.04 0.05 -0.04 2.34 2.27 2davA4 GLU 23 HG3 -0.04 0.03 0.06 -0.04 2.34 2.35 2davA4 ASP 24 H -0.06 0.18 0.20 -0.55 8.40 8.17 2davA4 ASP 24 HA -0.07 0.42 1.14 -0.75 4.63 5.37 2davA4 ASP 24 HB2 -0.06 0.09 0.04 -0.04 2.71 2.74 2davA4 ASP 24 HB3 -0.05 -0.04 -0.01 -0.04 2.70 2.56 2davA4 ILE 25 H -0.08 0.45 0.32 -0.55 8.25 8.38 2davA4 ILE 25 HA -0.18 0.19 0.94 -0.75 4.18 4.38 2davA4 ILE 25 HB -0.16 -0.02 -0.14 -0.04 1.89 1.53 2davA4 ILE 25 HG12 -0.96 0.03 -0.22 -0.04 1.49 0.29 2davA4 ILE 25 HG13 -0.36 -0.02 0.10 -0.04 1.21 0.89 2davA4 ILE 25 HG23 -0.12 0.01 -0.08 -0.04 0.93 0.69 2davA4 ILE 25 HD13 -0.28 -0.01 -0.14 -0.04 0.88 0.41 2davA4 THR 26 H -0.32 0.22 0.14 -0.55 8.28 7.78 2davA4 THR 26 HA -0.20 0.46 0.98 -0.75 4.39 4.88 2davA4 THR 26 HB -0.12 -0.00 -0.02 -0.04 4.32 4.14 2davA4 THR 26 HG23 -0.05 0.01 -0.25 -0.04 1.22 0.89 2davA4 PHE 27 H -0.03 0.28 0.20 -0.55 8.34 8.25 2davA4 PHE 27 HA -0.05 0.20 0.83 -0.75 4.62 4.85 2davA4 PHE 27 HB2 -0.12 -0.05 0.03 -0.04 3.15 2.97 2davA4 PHE 27 HB3 -0.03 0.04 -0.11 -0.04 3.06 2.92 2davA4 PHE 27 HD2 -0.18 0.11 -0.17 -0.04 7.28 7.00 2davA4 PHE 27 HE2 -0.01 -0.07 -0.10 -0.04 7.38 7.16 2davA4 PHE 27 HZ -0.10 -0.02 -0.12 -0.04 7.32 7.03 2davA4 ILE 28 H 0.11 0.18 0.12 -0.55 8.25 8.11 2davA4 ILE 28 HA 0.13 0.18 0.79 -0.75 4.18 4.53 2davA4 ILE 28 HB 0.02 0.01 0.09 -0.04 1.89 1.97 2davA4 ILE 28 HG12 -0.00 -0.00 -0.18 -0.04 1.49 1.27 2davA4 ILE 28 HG13 -0.01 0.01 -0.07 -0.04 1.21 1.10 2davA4 ILE 28 HG23 0.00 0.00 -0.21 -0.04 0.93 0.68 2davA4 ILE 28 HD13 0.02 0.00 -0.18 -0.04 0.88 0.68 2davA4 ALA 29 H 0.22 0.62 0.16 -0.55 8.40 8.85 2davA4 ALA 29 HA -0.10 0.13 0.42 -0.75 4.34 4.03 2davA4 ALA 29 HB3 0.32 -0.01 -0.14 -0.04 1.41 1.53 2davA4 LYS 30 H -0.28 0.31 0.09 -0.55 8.42 7.99 2davA4 LYS 30 HA 0.04 0.23 1.19 -0.75 4.32 5.03 2davA4 LYS 30 HB2 -0.11 0.18 -0.10 -0.04 1.87 1.80 2davA4 LYS 30 HB3 -0.08 -0.11 -0.10 -0.04 1.79 1.46 2davA4 LYS 30 HG2 -0.15 -0.20 0.08 -0.04 1.46 1.14 2davA4 LYS 30 HG3 -0.09 0.06 -0.34 -0.04 1.46 1.05 2davA4 LYS 30 HD2 -0.08 -0.01 -0.10 -0.04 1.69 1.46 2davA4 LYS 30 HD3 -0.09 0.03 -0.17 -0.04 1.68 1.42 2davA4 LYS 30 HE2 -0.06 0.00 -0.14 -0.04 2.99 2.75 2davA4 LYS 30 HE3 -0.08 -0.05 -0.11 -0.04 2.99 2.72 2davA4 VAL 31 H 0.17 0.48 0.32 -0.55 8.24 8.66 2davA4 VAL 31 HA 0.06 0.08 1.01 -0.75 4.13 4.53 2davA4 VAL 31 HB 0.47 0.01 -0.07 -0.04 2.12 2.49 2davA4 VAL 31 HG13 0.21 0.02 -0.09 -0.04 0.97 1.07 2davA4 VAL 31 HG23 0.18 0.02 -0.13 -0.04 0.95 0.98 2davA4 LYS 32 H 0.05 0.35 0.26 -0.55 8.42 8.52 2davA4 LYS 32 HA 0.00 0.08 0.68 -0.75 4.32 4.32 2davA4 LYS 32 HB2 0.01 0.04 0.26 -0.04 1.87 2.14 2davA4 LYS 32 HB3 0.02 -0.07 0.19 -0.04 1.79 1.89 2davA4 LYS 32 HG2 0.02 -0.03 0.04 -0.04 1.46 1.44 2davA4 LYS 32 HG3 0.01 0.16 0.07 -0.04 1.46 1.66 2davA4 LYS 32 HD2 -0.01 -0.07 0.07 -0.04 1.69 1.63 2davA4 LYS 32 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.64 2davA4 LYS 32 HE2 -0.00 0.21 0.12 -0.04 2.99 3.28 2davA4 LYS 32 HE3 -0.02 -0.02 0.04 -0.04 2.99 2.94 2davA4 ALA 33 H 0.03 0.45 0.48 -0.55 8.40 8.81 2davA4 ALA 33 HA -0.11 0.05 0.91 -0.75 4.34 4.44 2davA4 ALA 33 HB3 0.27 -0.03 -0.06 -0.04 1.41 1.55 2davA4 GLU 34 H 0.24 -0.04 0.21 -0.55 8.60 8.46 2davA4 GLU 34 HA 0.10 0.29 0.96 -0.75 4.29 4.88 2davA4 GLU 34 HB2 0.17 -0.12 0.11 -0.04 2.09 2.21 2davA4 GLU 34 HB3 0.10 0.01 0.03 -0.04 1.99 2.09 2davA4 GLU 34 HG2 0.07 0.16 -0.09 -0.04 2.34 2.45 2davA4 GLU 34 HG3 0.12 -0.06 -0.32 -0.04 2.34 2.04 2davA4 ASP 35 H 0.27 -0.05 0.21 -0.55 8.40 8.28 2davA4 ASP 35 HA 0.11 0.18 0.73 -0.75 4.63 4.90 2davA4 ASP 35 HB2 0.09 0.06 0.11 -0.04 2.71 2.92 2davA4 ASP 35 HB3 0.15 -0.00 0.09 -0.04 2.70 2.89 2davA4 LEU 36 H 0.07 0.03 0.21 -0.55 8.37 8.13 2davA4 LEU 36 HA -0.01 0.27 0.83 -0.75 4.35 4.68 2davA4 LEU 36 HB2 0.03 -0.05 0.09 -0.04 1.64 1.67 2davA4 LEU 36 HB3 -0.02 0.03 0.02 -0.04 1.64 1.63 2davA4 LEU 36 HG 0.09 -0.02 0.01 -0.04 1.64 1.67 2davA4 LEU 36 HD13 0.08 -0.00 -0.00 -0.04 0.93 0.96 2davA4 LEU 36 HD23 0.23 0.04 -0.14 -0.04 0.89 0.99 2davA4 LEU 37 H 0.03 -0.06 0.15 -0.55 8.37 7.94 2davA4 LEU 37 HA 0.00 0.08 0.36 -0.75 4.35 4.04 2davA4 LEU 37 HB2 0.01 -0.10 0.13 -0.04 1.64 1.65 2davA4 LEU 37 HB3 0.00 0.06 -0.00 -0.04 1.64 1.65 2davA4 LEU 37 HG 0.01 0.02 0.05 -0.04 1.64 1.68 2davA4 LEU 37 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 2davA4 LEU 37 HD23 0.02 -0.02 0.09 -0.04 0.89 0.94 2davA4 ARG 38 H 0.04 -0.12 -0.33 -0.55 8.46 7.51 2davA4 ARG 38 HA 0.00 0.15 0.58 -0.75 4.34 4.31 2davA4 ARG 38 HB2 0.03 -0.06 -0.05 -0.04 1.90 1.78 2davA4 ARG 38 HB3 -0.07 0.01 -0.00 -0.04 1.80 1.69 2davA4 ARG 38 HG2 -0.03 -0.09 -0.06 -0.04 1.67 1.45 2davA4 ARG 38 HG3 -0.13 -0.03 0.00 -0.04 1.67 1.47 2davA4 ARG 38 HD2 -0.07 0.01 -0.03 -0.04 3.22 3.09 2davA4 ARG 38 HD3 -0.10 0.02 -0.01 -0.04 3.22 3.10 2davA4 LYS 39 H 0.03 0.15 0.08 -0.55 8.42 8.12 2davA4 LYS 39 HA -0.13 0.19 0.72 -0.75 4.32 4.34 2davA4 LYS 39 HB2 0.02 0.12 -0.18 -0.04 1.87 1.79 2davA4 LYS 39 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 2davA4 LYS 39 HG2 -0.14 0.09 -0.45 -0.04 1.46 0.93 2davA4 LYS 39 HG3 -0.13 -0.02 -0.06 -0.04 1.46 1.22 2davA4 LYS 39 HD2 0.03 -0.04 -0.09 -0.04 1.69 1.55 2davA4 LYS 39 HD3 0.10 -0.01 -0.11 -0.04 1.68 1.62 2davA4 LYS 39 HE2 0.16 -0.00 -0.07 -0.04 2.99 3.03 2davA4 LYS 39 HE3 0.05 0.02 -0.07 -0.04 2.99 2.95 2davA4 PRO 40 HA 0.11 0.21 0.61 -0.51 4.44 4.86 2davA4 PRO 40 HB2 -0.02 0.04 -0.09 -0.04 2.28 2.17 2davA4 PRO 40 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.96 2davA4 PRO 40 HG2 -0.35 0.01 0.08 -0.04 2.03 1.73 2davA4 PRO 40 HG3 -0.29 0.04 -0.00 -0.04 2.03 1.73 2davA4 PRO 40 HD2 -1.55 0.12 0.17 -0.04 3.68 2.38 2davA4 PRO 40 HD3 -0.11 0.08 0.05 -0.04 3.65 3.63 2davA4 THR 41 H -0.01 0.24 0.33 -0.55 8.28 8.29 2davA4 THR 41 HA -0.09 0.12 0.70 -0.75 4.39 4.36 2davA4 THR 41 HB -0.03 -0.07 0.13 -0.04 4.32 4.30 2davA4 THR 41 HG23 -0.04 -0.02 -0.00 -0.04 1.22 1.12 2davA4 ILE 42 H -0.21 0.18 0.23 -0.55 8.25 7.90 2davA4 ILE 42 HA -0.28 0.49 1.14 -0.75 4.18 4.78 2davA4 ILE 42 HB -0.99 0.02 -0.09 -0.04 1.89 0.78 2davA4 ILE 42 HG12 -0.61 -0.06 -0.21 -0.04 1.49 0.57 2davA4 ILE 42 HG13 -0.49 0.07 0.07 -0.04 1.21 0.82 2davA4 ILE 42 HG23 -0.52 -0.02 -0.00 -0.04 0.93 0.36 2davA4 ILE 42 HD13 -0.37 -0.01 -0.10 -0.04 0.88 0.36 2davA4 LYS 43 H -0.28 0.40 0.32 -0.55 8.42 8.31 2davA4 LYS 43 HA -0.06 0.12 0.82 -0.75 4.32 4.45 2davA4 LYS 43 HB2 -0.01 0.06 -0.21 -0.04 1.87 1.66 2davA4 LYS 43 HB3 0.11 -0.05 0.01 -0.04 1.79 1.83 2davA4 LYS 43 HG2 -0.14 -0.00 -0.09 -0.04 1.46 1.19 2davA4 LYS 43 HG3 -0.51 -0.02 -0.01 -0.04 1.46 0.88 2davA4 LYS 43 HD2 -0.15 -0.06 0.04 -0.04 1.69 1.48 2davA4 LYS 43 HD3 -0.05 0.12 0.09 -0.04 1.68 1.81 2davA4 LYS 43 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2davA4 LYS 43 HE3 0.06 -0.00 -0.07 -0.04 2.99 2.94 2davA4 TRP 44 H 0.09 0.14 0.17 -0.55 7.97 7.82 2davA4 TRP 44 HA 0.02 0.35 1.06 -0.75 4.62 5.30 2davA4 TRP 44 HB2 -0.06 -0.11 0.07 -0.04 3.23 3.10 2davA4 TRP 44 HB3 0.05 0.08 0.03 -0.04 3.23 3.34 2davA4 TRP 44 HD1 -0.00 -0.02 -0.06 -0.04 7.22 7.09 2davA4 TRP 44 HE1 0.10 0.08 -0.12 -0.04 10.20 10.22 2davA4 TRP 44 HE3 0.35 0.04 -0.02 -0.04 7.59 7.91 2davA4 TRP 44 HZ2 0.21 0.06 -0.39 -0.04 7.44 7.28 2davA4 TRP 44 HZ3 -0.04 0.01 -0.13 -0.04 7.13 6.94 2davA4 TRP 44 HH2 0.12 0.01 -0.32 -0.04 7.19 6.96 2davA4 PHE 45 H 0.19 0.60 0.36 -0.55 8.34 8.94 2davA4 PHE 45 HA -0.03 -0.05 1.04 -0.75 4.62 4.83 2davA4 PHE 45 HB2 -0.09 -0.03 -0.05 -0.04 3.15 2.94 2davA4 PHE 45 HB3 -0.11 0.14 -0.06 -0.04 3.06 3.00 2davA4 PHE 45 HD2 -0.04 0.09 -0.21 -0.04 7.28 7.07 2davA4 PHE 45 HE2 -0.01 0.01 -0.10 -0.04 7.38 7.25 2davA4 PHE 45 HZ -0.00 0.01 -0.07 -0.04 7.32 7.21 2davA4 LYS 46 H 0.03 0.74 0.27 -0.55 8.42 8.91 2davA4 LYS 46 HA -0.41 0.33 0.91 -0.75 4.32 4.40 2davA4 LYS 46 HB2 -0.70 -0.05 -0.23 -0.04 1.87 0.85 2davA4 LYS 46 HB3 -0.32 -0.09 -0.07 -0.04 1.79 1.27 2davA4 LYS 46 HG2 -0.75 0.23 0.10 -0.04 1.46 1.00 2davA4 LYS 46 HG3 -0.90 0.00 -0.08 -0.04 1.46 0.44 2davA4 LYS 46 HD2 -0.23 -0.03 -0.14 -0.04 1.69 1.24 2davA4 LYS 46 HD3 -0.19 -0.03 -0.42 -0.04 1.68 1.00 2davA4 LYS 46 HE2 -0.04 -0.27 -0.14 -0.04 2.99 2.49 2davA4 LYS 46 HE3 0.02 0.07 -0.47 -0.04 2.99 2.56 2davA4 GLY 47 H -0.20 0.62 0.31 -0.55 8.43 8.61 2davA4 GLY 47 HA2 -0.09 -0.01 0.40 -0.51 4.01 3.80 2davA4 GLY 47 HA3 -0.08 -0.05 0.55 -0.51 4.01 3.93 2davA4 LYS 48 H -0.07 -0.02 0.25 -0.55 8.42 8.03 2davA4 LYS 48 HA -0.33 0.24 0.85 -0.75 4.32 4.32 2davA4 LYS 48 HB2 -0.19 0.02 0.04 -0.04 1.87 1.70 2davA4 LYS 48 HB3 -0.12 -0.10 0.18 -0.04 1.79 1.70 2davA4 LYS 48 HG2 -1.75 -0.01 -0.16 -0.04 1.46 -0.51 2davA4 LYS 48 HG3 -0.86 0.05 -0.01 -0.04 1.46 0.59 2davA4 LYS 48 HD2 -0.18 0.01 -0.02 -0.04 1.69 1.46 2davA4 LYS 48 HD3 -0.20 0.02 -0.01 -0.04 1.68 1.45 2davA4 LYS 48 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 2davA4 LYS 48 HE3 0.31 -0.01 0.00 -0.04 2.99 3.25 2davA4 TRP 49 H 0.08 -0.12 0.22 -0.55 7.97 7.60 2davA4 TRP 49 HA -0.02 0.27 0.88 -0.75 4.62 4.99 2davA4 TRP 49 HB2 -0.01 -0.04 0.07 -0.04 3.23 3.20 2davA4 TRP 49 HB3 -0.01 0.03 0.03 -0.04 3.23 3.25 2davA4 TRP 49 HD1 -0.02 -0.04 0.02 -0.04 7.22 7.14 2davA4 TRP 49 HE1 -0.02 0.01 -0.03 -0.04 10.20 10.12 2davA4 TRP 49 HE3 -0.03 -0.00 0.01 -0.04 7.59 7.53 2davA4 TRP 49 HZ2 -0.03 -0.00 -0.03 -0.04 7.44 7.34 2davA4 TRP 49 HZ3 -0.04 0.00 -0.02 -0.04 7.13 7.03 2davA4 TRP 49 HH2 -0.03 0.00 -0.02 -0.04 7.19 7.09 2davA4 MET 50 H 0.14 -0.16 0.18 -0.55 8.47 8.08 2davA4 MET 50 HA 0.08 -0.03 0.36 -0.75 4.52 4.18 2davA4 MET 50 HB2 0.01 -0.10 0.17 -0.04 2.15 2.18 2davA4 MET 50 HB3 -0.06 0.19 0.08 -0.04 2.03 2.19 2davA4 MET 50 HG2 -0.07 -0.02 -0.14 -0.04 2.63 2.35 2davA4 MET 50 HG3 -0.03 -0.00 -0.00 -0.04 2.56 2.48 2davA4 MET 50 HE3 -0.32 -0.02 -0.19 -0.04 2.10 1.54 2davA4 ASP 51 H 0.07 0.13 0.19 -0.55 8.40 8.24 2davA4 ASP 51 HA 0.06 0.12 1.06 -0.75 4.63 5.11 2davA4 ASP 51 HB2 0.40 0.17 0.09 -0.04 2.71 3.34 2davA4 ASP 51 HB3 0.08 -0.02 0.24 -0.04 2.70 2.96 2davA4 LEU 52 H -0.12 0.22 0.05 -0.55 8.37 7.98 2davA4 LEU 52 HA -0.09 0.03 0.26 -0.75 4.35 3.79 2davA4 LEU 52 HB2 0.04 0.05 -0.12 -0.04 1.64 1.57 2davA4 LEU 52 HB3 -0.02 -0.00 -0.10 -0.04 1.64 1.48 2davA4 LEU 52 HG -0.13 -0.05 -0.32 -0.04 1.64 1.09 2davA4 LEU 52 HD13 0.10 0.05 -0.18 -0.04 0.93 0.86 2davA4 LEU 52 HD23 -0.23 0.00 -0.15 -0.04 0.89 0.46 2davA4 ALA 53 H -0.20 0.43 -0.14 -0.55 8.40 7.95 2davA4 ALA 53 HA 0.00 0.02 0.37 -0.75 4.34 3.98 2davA4 ALA 53 HB3 -0.16 0.03 0.11 -0.04 1.41 1.35 2davA4 SER 54 H -0.07 0.21 -0.23 -0.55 8.46 7.83 2davA4 SER 54 HA -0.00 0.13 0.56 -0.75 4.49 4.42 2davA4 SER 54 HB2 0.01 -0.00 0.09 -0.04 3.95 4.01 2davA4 SER 54 HB3 -0.00 -0.07 0.12 -0.04 3.93 3.94 2davA4 LYS 55 H -0.03 0.25 -0.14 -0.55 8.42 7.94 2davA4 LYS 55 HA -0.01 0.01 0.38 -0.75 4.32 3.95 2davA4 LYS 55 HB2 -0.06 0.03 0.08 -0.04 1.87 1.87 2davA4 LYS 55 HB3 -0.05 -0.08 -0.01 -0.04 1.79 1.60 2davA4 LYS 55 HG2 -0.05 0.23 -0.19 -0.04 1.46 1.41 2davA4 LYS 55 HG3 -0.12 -0.08 -0.23 -0.04 1.46 0.99 2davA4 LYS 55 HD2 -0.06 -0.01 -0.04 -0.04 1.69 1.54 2davA4 LYS 55 HD3 -0.02 0.05 -0.09 -0.04 1.68 1.57 2davA4 LYS 55 HE2 -0.03 -0.13 -0.08 -0.04 2.99 2.71 2davA4 LYS 55 HE3 -0.07 -0.00 -0.07 -0.04 2.99 2.80 2davA4 ALA 56 H -0.00 0.59 -0.28 -0.55 8.40 8.16 2davA4 ALA 56 HA 0.05 -0.16 0.24 -0.75 4.34 3.72 2davA4 ALA 56 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 2davA4 GLY 57 H 0.07 0.07 0.26 -0.55 8.43 8.28 2davA4 GLY 57 HA2 0.04 0.10 0.62 -0.51 4.01 4.26 2davA4 GLY 57 HA3 0.05 0.03 0.36 -0.51 4.01 3.94 2davA4 LYS 58 H 0.11 -0.00 0.26 -0.55 8.42 8.22 2davA4 LYS 58 HA 0.04 0.26 0.94 -0.75 4.32 4.80 2davA4 LYS 58 HB2 0.07 0.06 -0.05 -0.04 1.87 1.90 2davA4 LYS 58 HB3 0.18 -0.12 0.18 -0.04 1.79 1.99 2davA4 LYS 58 HG2 -0.06 -0.00 -0.15 -0.04 1.46 1.20 2davA4 LYS 58 HG3 -0.01 0.04 0.03 -0.04 1.46 1.48 2davA4 LYS 58 HD2 0.00 0.00 -0.01 -0.04 1.69 1.65 2davA4 LYS 58 HD3 0.04 0.01 0.00 -0.04 1.68 1.70 2davA4 LYS 58 HE2 0.18 -0.03 0.01 -0.04 2.99 3.11 2davA4 LYS 58 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 2davA4 HIS 59 H 0.29 0.08 0.23 -0.55 8.41 8.47 2davA4 HIS 59 HA 0.03 0.10 0.46 -0.75 4.63 4.47 2davA4 HIS 59 HB2 0.14 -0.08 0.16 -0.04 3.26 3.44 2davA4 HIS 59 HB3 0.09 0.18 0.10 -0.04 3.20 3.53 2davA4 HIS 59 HD2 -0.02 0.14 0.11 -0.04 6.97 7.16 2davA4 HIS 59 HE1 0.03 -0.00 0.02 -0.04 7.75 7.74 2davA4 LEU 60 H 0.17 -0.09 -0.14 -0.55 8.37 7.76 2davA4 LEU 60 HA 0.13 0.12 1.05 -0.75 4.35 4.89 2davA4 LEU 60 HB2 0.29 0.01 -0.12 -0.04 1.64 1.79 2davA4 LEU 60 HB3 0.13 -0.02 -0.10 -0.04 1.64 1.61 2davA4 LEU 60 HG 0.04 0.06 -0.38 -0.04 1.64 1.32 2davA4 LEU 60 HD13 0.13 0.01 -0.20 -0.04 0.93 0.83 2davA4 LEU 60 HD23 0.01 -0.02 -0.25 -0.04 0.89 0.59 2davA4 GLN 61 H 0.03 0.75 0.27 -0.55 8.47 8.97 2davA4 GLN 61 HA 0.02 0.06 0.70 -0.75 4.36 4.38 2davA4 GLN 61 HB2 0.00 -0.01 0.02 -0.04 2.15 2.12 2davA4 GLN 61 HB3 0.01 0.03 -0.02 -0.04 2.02 2.00 2davA4 GLN 61 HG2 0.03 0.00 -0.99 -0.04 2.40 1.40 2davA4 GLN 61 HG3 0.01 -0.03 -0.18 -0.04 2.39 2.15 2davA4 GLN 61 HE21 0.04 0.33 -0.05 -0.04 6.97 7.24 2davA4 GLN 61 HE22 0.03 0.04 -0.04 -0.04 7.69 7.68 2davA4 LEU 62 H 0.01 0.18 0.13 -0.55 8.37 8.14 2davA4 LEU 62 HA -0.12 0.02 0.95 -0.75 4.35 4.45 2davA4 LEU 62 HB2 0.06 0.03 0.05 -0.04 1.64 1.73 2davA4 LEU 62 HB3 0.00 0.11 0.16 -0.04 1.64 1.87 2davA4 LEU 62 HG -0.03 -0.04 -0.06 -0.04 1.64 1.48 2davA4 LEU 62 HD13 0.11 0.02 -0.01 -0.04 0.93 1.01 2davA4 LEU 62 HD23 -0.39 -0.01 -0.16 -0.04 0.89 0.30 2davA4 LYS 63 H 0.06 0.82 0.37 -0.55 8.42 9.11 2davA4 LYS 63 HA 0.10 0.20 0.92 -0.75 4.32 4.79 2davA4 LYS 63 HB2 0.04 -0.04 -0.20 -0.04 1.87 1.63 2davA4 LYS 63 HB3 0.09 -0.07 -0.05 -0.04 1.79 1.72 2davA4 LYS 63 HG2 0.07 -0.00 -0.03 -0.04 1.46 1.46 2davA4 LYS 63 HG3 0.05 0.08 0.03 -0.04 1.46 1.58 2davA4 LYS 63 HD2 0.02 0.02 -0.10 -0.04 1.69 1.59 2davA4 LYS 63 HD3 0.03 -0.04 -0.12 -0.04 1.68 1.51 2davA4 LYS 63 HE2 0.03 0.01 -0.08 -0.04 2.99 2.91 2davA4 LYS 63 HE3 0.02 0.02 -0.05 -0.04 2.99 2.93 2davA4 GLU 64 H 0.14 0.24 0.16 -0.55 8.60 8.59 2davA4 GLU 64 HA 0.31 0.12 0.82 -0.75 4.29 4.78 2davA4 GLU 64 HB2 0.49 0.07 -0.02 -0.04 2.09 2.59 2davA4 GLU 64 HB3 0.25 -0.03 0.00 -0.04 1.99 2.17 2davA4 GLU 64 HG2 0.28 -0.02 -0.43 -0.04 2.34 2.13 2davA4 GLU 64 HG3 0.64 0.03 -0.06 -0.04 2.34 2.90 2davA4 THR 65 H -0.02 0.51 0.23 -0.55 8.28 8.45 2davA4 THR 65 HA 0.09 0.16 0.84 -0.75 4.39 4.73 2davA4 THR 65 HB 0.03 -0.00 -0.13 -0.04 4.32 4.18 2davA4 THR 65 HG23 -0.06 0.04 -0.09 -0.04 1.22 1.08 2davA4 PHE 66 H 0.07 0.23 0.22 -0.55 8.34 8.30 2davA4 PHE 66 HA -0.41 0.17 0.99 -0.75 4.62 4.62 2davA4 PHE 66 HB2 -0.35 0.08 -0.11 -0.04 3.15 2.74 2davA4 PHE 66 HB3 -0.15 -0.00 0.03 -0.04 3.06 2.90 2davA4 PHE 66 HD2 -1.41 -0.01 -0.19 -0.04 7.28 5.63 2davA4 PHE 66 HE2 -0.30 0.01 -0.19 -0.04 7.38 6.85 2davA4 PHE 66 HZ -0.15 0.05 -0.15 -0.04 7.32 7.03 2davA4 GLU 67 H -1.25 0.47 0.11 -0.55 8.60 7.39 2davA4 GLU 67 HA -0.78 0.18 1.03 -0.75 4.29 3.96 2davA4 GLU 67 HB2 -0.54 0.12 0.20 -0.04 2.09 1.83 2davA4 GLU 67 HB3 -0.98 -0.12 0.06 -0.04 1.99 0.91 2davA4 GLU 67 HG2 0.05 0.02 -0.04 -0.04 2.34 2.32 2davA4 GLU 67 HG3 -0.15 0.10 -0.14 -0.04 2.34 2.11 2davA4 ARG 68 H -0.69 0.27 0.11 -0.55 8.46 7.59 2davA4 ARG 68 HA -0.38 0.15 0.46 -0.75 4.34 3.81 2davA4 ARG 68 HB2 -0.00 0.08 -0.03 -0.04 1.90 1.91 2davA4 ARG 68 HB3 0.20 0.06 0.06 -0.04 1.80 2.08 2davA4 ARG 68 HG2 -0.13 -0.19 0.17 -0.04 1.67 1.47 2davA4 ARG 68 HG3 0.04 0.07 0.03 -0.04 1.67 1.76 2davA4 ARG 68 HD2 0.12 0.06 0.02 -0.04 3.22 3.38 2davA4 ARG 68 HD3 0.05 -0.04 0.01 -0.04 3.22 3.20 2davA4 HIS 69 H -0.79 0.05 -0.06 -0.55 8.41 7.07 2davA4 HIS 69 HA -0.06 0.11 0.36 -0.75 4.63 4.28 2davA4 HIS 69 HB2 -0.08 0.08 -0.05 -0.04 3.26 3.17 2davA4 HIS 69 HB3 -0.07 0.03 0.09 -0.04 3.20 3.21 2davA4 HIS 69 HD2 -0.13 0.08 -0.08 -0.04 6.97 6.80 2davA4 HIS 69 HE1 -0.11 0.08 0.09 -0.04 7.75 7.76 2davA4 SER 70 H -0.50 -0.05 -0.50 -0.55 8.46 6.87 2davA4 SER 70 HA -0.06 0.23 0.84 -0.75 4.49 4.75 2davA4 SER 70 HB2 -0.07 0.03 0.04 -0.04 3.95 3.92 2davA4 SER 70 HB3 0.00 -0.05 -0.08 -0.04 3.93 3.77 2davA4 ARG 71 H -0.41 -0.02 -0.17 -0.55 8.46 7.31 2davA4 ARG 71 HA -0.26 -0.07 0.30 -0.75 4.34 3.56 2davA4 ARG 71 HB2 -0.02 0.20 -0.00 -0.04 1.90 2.03 2davA4 ARG 71 HB3 0.06 -0.07 -0.04 -0.04 1.80 1.71 2davA4 ARG 71 HG2 -0.00 -0.01 0.04 -0.04 1.67 1.65 2davA4 ARG 71 HG3 -0.02 0.01 -0.23 -0.04 1.67 1.39 2davA4 ARG 71 HD2 0.06 -0.02 0.10 -0.04 3.22 3.32 2davA4 ARG 71 HD3 0.10 -0.02 -0.02 -0.04 3.22 3.23 2davA4 VAL 72 H -0.56 0.28 0.06 -0.55 8.24 7.47 2davA4 VAL 72 HA -0.02 0.15 0.89 -0.75 4.13 4.40 2davA4 VAL 72 HB -0.17 -0.12 -0.09 -0.04 2.12 1.70 2davA4 VAL 72 HG13 -0.07 0.01 -0.28 -0.04 0.97 0.59 2davA4 VAL 72 HG23 -0.07 0.05 -0.20 -0.04 0.95 0.69 2davA4 TYR 73 H 0.21 0.43 0.22 -0.55 8.29 8.60 2davA4 TYR 73 HA -0.14 0.08 0.94 -0.75 4.56 4.68 2davA4 TYR 73 HB2 0.03 -0.04 0.20 -0.04 3.06 3.21 2davA4 TYR 73 HB3 -0.77 0.08 0.04 -0.04 2.98 2.29 2davA4 TYR 73 HD2 0.14 0.03 -0.06 -0.04 7.15 7.22 2davA4 TYR 73 HE2 0.02 0.02 -0.05 -0.04 6.85 6.80 2davA4 THR 74 H -0.28 0.46 0.22 -0.55 8.28 8.12 2davA4 THR 74 HA -0.19 0.11 0.91 -0.75 4.39 4.47 2davA4 THR 74 HB -0.11 -0.05 0.07 -0.04 4.32 4.18 2davA4 THR 74 HG23 -0.03 -0.01 -0.23 -0.04 1.22 0.91 2davA4 PHE 75 H 0.03 0.70 0.38 -0.55 8.34 8.90 2davA4 PHE 75 HA 0.21 0.08 1.00 -0.75 4.62 5.15 2davA4 PHE 75 HB2 0.33 0.05 0.12 -0.04 3.15 3.60 2davA4 PHE 75 HB3 0.39 0.06 0.16 -0.04 3.06 3.63 2davA4 PHE 75 HD2 0.19 0.06 0.03 -0.04 7.28 7.53 2davA4 PHE 75 HE2 0.15 -0.03 -0.04 -0.04 7.38 7.42 2davA4 PHE 75 HZ -0.07 0.09 -0.02 -0.04 7.32 7.29 2davA4 GLU 76 H 0.34 0.61 0.28 -0.55 8.60 9.29 2davA4 GLU 76 HA 0.28 0.42 0.96 -0.75 4.29 5.20 2davA4 GLU 76 HB2 0.07 -0.08 -0.08 -0.04 2.09 1.97 2davA4 GLU 76 HB3 0.05 -0.02 0.01 -0.04 1.99 1.98 2davA4 GLU 76 HG2 0.08 0.01 -0.22 -0.04 2.34 2.17 2davA4 GLU 76 HG3 0.13 -0.10 -0.87 -0.04 2.34 1.45 2davA4 MET 77 H -0.08 0.28 0.19 -0.55 8.47 8.31 2davA4 MET 77 HA -0.34 0.10 1.00 -0.75 4.52 4.52 2davA4 MET 77 HB2 -2.14 0.06 -0.12 -0.04 2.15 -0.10 2davA4 MET 77 HB3 -0.58 -0.07 0.13 -0.04 2.03 1.47 2davA4 MET 77 HG2 -0.05 -0.03 -0.22 -0.04 2.63 2.29 2davA4 MET 77 HG3 -0.35 0.06 -0.21 -0.04 2.56 2.03 2davA4 MET 77 HE3 0.16 0.01 -0.09 -0.04 2.10 2.14 2davA4 GLN 78 H -0.08 0.47 0.30 -0.55 8.47 8.61 2davA4 GLN 78 HA -0.06 0.16 0.84 -0.75 4.36 4.54 2davA4 GLN 78 HB2 -0.03 -0.06 0.03 -0.04 2.15 2.04 2davA4 GLN 78 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 2davA4 GLN 78 HG2 -0.04 0.03 -0.16 -0.04 2.40 2.19 2davA4 GLN 78 HG3 -0.05 -0.05 -0.10 -0.04 2.39 2.16 2davA4 GLN 78 HE21 -0.01 -0.03 -0.11 -0.04 6.97 6.77 2davA4 GLN 78 HE22 -0.01 0.00 -0.09 -0.04 7.69 7.55 2davA4 ILE 79 H -0.02 0.77 0.40 -0.55 8.25 8.84 2davA4 ILE 79 HA 0.10 0.05 0.96 -0.75 4.18 4.54 2davA4 ILE 79 HB 0.08 -0.09 0.19 -0.04 1.89 2.03 2davA4 ILE 79 HG12 0.20 -0.03 -0.26 -0.04 1.49 1.36 2davA4 ILE 79 HG13 0.25 0.12 -0.11 -0.04 1.21 1.43 2davA4 ILE 79 HG23 0.20 -0.01 -0.20 -0.04 0.93 0.88 2davA4 ILE 79 HD13 0.54 -0.01 -0.11 -0.04 0.88 1.26 2davA4 ILE 80 H 0.05 0.55 0.43 -0.55 8.25 8.73 2davA4 ILE 80 HA -0.05 0.05 0.93 -0.75 4.18 4.35 2davA4 ILE 80 HB -0.05 0.09 0.18 -0.04 1.89 2.07 2davA4 ILE 80 HG12 -0.03 -0.03 -0.10 -0.04 1.49 1.29 2davA4 ILE 80 HG13 -0.02 -0.11 -0.35 -0.04 1.21 0.68 2davA4 ILE 80 HG23 -0.08 -0.04 -0.01 -0.04 0.93 0.76 2davA4 ILE 80 HD13 0.01 0.06 -0.21 -0.04 0.88 0.70 2davA4 LYS 81 H -0.08 0.31 0.07 -0.55 8.42 8.16 2davA4 LYS 81 HA -0.07 0.04 0.29 -0.75 4.32 3.82 2davA4 LYS 81 HB2 0.12 0.21 0.17 -0.04 1.87 2.32 2davA4 LYS 81 HB3 0.06 -0.09 0.20 -0.04 1.79 1.91 2davA4 LYS 81 HG2 -0.07 0.12 0.04 -0.04 1.46 1.51 2davA4 LYS 81 HG3 -0.18 -0.00 -0.25 -0.04 1.46 0.99 2davA4 LYS 81 HD2 -0.10 -0.04 0.01 -0.04 1.69 1.51 2davA4 LYS 81 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.64 2davA4 LYS 81 HE2 -0.09 0.03 -0.00 -0.04 2.99 2.88 2davA4 LYS 81 HE3 -0.25 0.01 -0.04 -0.04 2.99 2.67 2davA4 ALA 82 H -0.18 0.48 -0.16 -0.55 8.40 7.99 2davA4 ALA 82 HA -1.14 -0.01 0.21 -0.75 4.34 2.64 2davA4 ALA 82 HB3 -0.13 0.03 -0.09 -0.04 1.41 1.18 2davA4 LYS 83 H -1.44 0.10 0.20 -0.55 8.42 6.72 2davA4 LYS 83 HA -0.05 0.16 0.69 -0.75 4.32 4.37 2davA4 LYS 83 HB2 0.34 -0.11 0.07 -0.04 1.87 2.14 2davA4 LYS 83 HB3 0.09 -0.04 0.17 -0.04 1.79 1.97 2davA4 LYS 83 HG2 -0.01 0.05 0.06 -0.04 1.46 1.51 2davA4 LYS 83 HG3 -0.22 0.18 0.17 -0.04 1.46 1.55 2davA4 LYS 83 HD2 0.31 -0.06 0.03 -0.04 1.69 1.92 2davA4 LYS 83 HD3 0.05 -0.02 0.04 -0.04 1.68 1.71 2davA4 LYS 83 HE2 -0.08 0.12 0.06 -0.04 2.99 3.05 2davA4 LYS 83 HE3 -0.20 -0.03 0.03 -0.04 2.99 2.74 2davA4 ASP 84 H 0.08 0.20 0.15 -0.55 8.40 8.29 2davA4 ASP 84 HA 0.12 0.13 0.33 -0.75 4.63 4.45 2davA4 ASP 84 HB2 0.08 0.08 0.11 -0.04 2.71 2.93 2davA4 ASP 84 HB3 0.07 -0.01 0.14 -0.04 2.70 2.86 2davA4 ASN 85 H 0.22 -0.00 -0.47 -0.55 8.53 7.73 2davA4 ASN 85 HA 0.10 0.16 0.44 -0.75 4.76 4.71 2davA4 ASN 85 HB2 0.08 0.02 0.05 -0.04 2.88 2.99 2davA4 ASN 85 HB3 0.20 -0.06 0.00 -0.04 2.79 2.90 2davA4 ASN 85 HD21 -0.19 -0.03 -0.36 -0.04 7.03 6.42 2davA4 ASN 85 HD22 -0.32 -0.02 -0.21 -0.04 7.74 7.15 2davA4 PHE 86 H 0.55 0.50 -0.48 -0.55 8.34 8.36 2davA4 PHE 86 HA 0.14 0.06 0.38 -0.75 4.62 4.44 2davA4 PHE 86 HB2 0.14 0.23 -0.07 -0.04 3.15 3.40 2davA4 PHE 86 HB3 0.25 -0.03 -0.05 -0.04 3.06 3.19 2davA4 PHE 86 HD2 0.13 -0.04 -0.09 -0.04 7.28 7.24 2davA4 PHE 86 HE2 0.06 0.01 -0.09 -0.04 7.38 7.32 2davA4 PHE 86 HZ 0.06 0.03 -0.11 -0.04 7.32 7.26 2davA4 ALA 87 H 0.24 0.25 -0.59 -0.55 8.40 7.75 2davA4 ALA 87 HA 0.24 0.15 0.48 -0.75 4.34 4.45 2davA4 ALA 87 HB3 0.15 -0.05 0.08 -0.04 1.41 1.55 2davA4 GLY 88 H 0.24 0.39 0.24 -0.55 8.43 8.75 2davA4 GLY 88 HA2 0.08 0.03 0.37 -0.51 4.01 3.98 2davA4 GLY 88 HA3 0.07 0.00 0.52 -0.51 4.01 4.09 2davA4 ASN 89 H -0.00 0.11 0.23 -0.55 8.53 8.32 2davA4 ASN 89 HA 0.05 0.25 1.17 -0.75 4.76 5.47 2davA4 ASN 89 HB2 -0.02 0.01 0.03 -0.04 2.88 2.86 2davA4 ASN 89 HB3 -0.07 -0.06 0.17 -0.04 2.79 2.79 2davA4 ASN 89 HD21 -0.03 0.03 0.15 -0.04 7.03 7.14 2davA4 ASN 89 HD22 -0.07 -0.01 0.00 -0.04 7.74 7.63 2davA4 TYR 90 H -0.12 0.75 0.44 -0.55 8.29 8.81 2davA4 TYR 90 HA -0.29 0.28 1.16 -0.75 4.56 4.96 2davA4 TYR 90 HB2 -1.74 -0.03 0.01 -0.04 3.06 1.25 2davA4 TYR 90 HB3 -1.58 0.05 0.05 -0.04 2.98 1.45 2davA4 TYR 90 HD2 -0.05 -0.10 -0.31 -0.04 7.15 6.65 2davA4 TYR 90 HE2 0.07 0.05 -0.09 -0.04 6.85 6.84 2davA4 ARG 91 H -0.11 0.53 0.30 -0.55 8.46 8.63 2davA4 ARG 91 HA -0.09 0.16 0.98 -0.75 4.34 4.64 2davA4 ARG 91 HB2 -0.10 0.03 -0.23 -0.04 1.90 1.56 2davA4 ARG 91 HB3 0.02 -0.05 -0.10 -0.04 1.80 1.63 2davA4 ARG 91 HG2 -0.07 -0.02 -0.09 -0.04 1.67 1.45 2davA4 ARG 91 HG3 -0.09 0.02 -0.06 -0.04 1.67 1.50 2davA4 ARG 91 HD2 -0.14 0.03 -0.11 -0.04 3.22 2.95 2davA4 ARG 91 HD3 -0.19 -0.01 -0.14 -0.04 3.22 2.84 2davA4 CYS 92 H -0.06 0.21 0.12 -0.55 8.50 8.22 2davA4 CYS 92 HA -0.22 0.28 1.03 -0.75 4.58 4.91 2davA4 CYS 92 HB2 -0.05 0.02 -0.09 -0.04 2.97 2.82 2davA4 CYS 92 HB3 -0.25 -0.10 0.18 -0.04 2.97 2.76 2davA4 GLU 93 H -0.18 0.45 0.32 -0.55 8.60 8.64 2davA4 GLU 93 HA -0.09 0.22 1.10 -0.75 4.29 4.77 2davA4 GLU 93 HB2 0.10 -0.02 0.10 -0.04 2.09 2.23 2davA4 GLU 93 HB3 0.13 0.02 -0.05 -0.04 1.99 2.05 2davA4 GLU 93 HG2 0.21 0.03 -0.05 -0.04 2.34 2.50 2davA4 GLU 93 HG3 0.02 -0.04 -0.30 -0.04 2.34 1.98 2davA4 VAL 94 H -0.09 0.43 0.26 -0.55 8.24 8.29 2davA4 VAL 94 HA -0.08 0.48 1.01 -0.75 4.13 4.79 2davA4 VAL 94 HB -0.27 -0.01 -0.17 -0.04 2.12 1.63 2davA4 VAL 94 HG13 -0.37 0.04 0.10 -0.04 0.97 0.70 2davA4 VAL 94 HG23 0.02 0.01 -0.15 -0.04 0.95 0.78 2davA4 THR 95 H 0.05 0.39 0.25 -0.55 8.28 8.42 2davA4 THR 95 HA 0.28 0.17 1.10 -0.75 4.39 5.19 2davA4 THR 95 HB 0.01 -0.03 0.07 -0.04 4.32 4.34 2davA4 THR 95 HG23 -0.03 0.04 -0.01 -0.04 1.22 1.17 2davA4 TYR 96 H 0.20 0.53 0.30 -0.55 8.29 8.77 2davA4 TYR 96 HA 0.01 0.16 0.82 -0.75 4.56 4.79 2davA4 TYR 96 HB2 0.05 0.06 -0.14 -0.04 3.06 2.99 2davA4 TYR 96 HB3 0.05 -0.06 0.07 -0.04 2.98 2.99 2davA4 TYR 96 HD2 0.02 0.06 0.03 -0.04 7.15 7.23 2davA4 TYR 96 HE2 0.04 0.03 -0.07 -0.04 6.85 6.81 2davA4 LYS 97 H -1.33 0.12 0.10 -0.55 8.42 6.76 2davA4 LYS 97 HA -0.25 0.07 0.35 -0.75 4.32 3.74 2davA4 LYS 97 HB2 -0.34 -0.11 0.15 -0.04 1.87 1.53 2davA4 LYS 97 HB3 -0.20 0.08 0.04 -0.04 1.79 1.68 2davA4 LYS 97 HG2 -0.33 0.04 0.06 -0.04 1.46 1.20 2davA4 LYS 97 HG3 -1.15 -0.03 0.12 -0.04 1.46 0.35 2davA4 LYS 97 HD2 -0.36 -0.02 0.06 -0.04 1.69 1.33 2davA4 LYS 97 HD3 -0.16 0.05 0.03 -0.04 1.68 1.57 2davA4 LYS 97 HE2 -0.10 0.05 0.02 -0.04 2.99 2.92 2davA4 LYS 97 HE3 -0.12 -0.05 0.03 -0.04 2.99 2.81 2davA4 ASP 98 H -0.04 0.04 -0.10 -0.55 8.40 7.75 2davA4 ASP 98 HA 0.00 0.27 0.84 -0.75 4.63 4.98 2davA4 ASP 98 HB2 0.00 -0.05 0.05 -0.04 2.71 2.67 2davA4 ASP 98 HB3 0.01 0.02 0.21 -0.04 2.70 2.90 2davA4 LYS 99 H 0.11 0.20 -0.29 -0.55 8.42 7.89 2davA4 LYS 99 HA 0.10 0.21 0.85 -0.75 4.32 4.72 2davA4 LYS 99 HB2 0.21 -0.06 -0.01 -0.04 1.87 1.97 2davA4 LYS 99 HB3 0.10 0.07 -0.01 -0.04 1.79 1.91 2davA4 LYS 99 HG2 0.09 0.19 -0.19 -0.04 1.46 1.51 2davA4 LYS 99 HG3 0.14 -0.26 -0.41 -0.04 1.46 0.88 2davA4 LYS 99 HD2 0.15 -0.03 -0.08 -0.04 1.69 1.68 2davA4 LYS 99 HD3 0.18 -0.00 -0.07 -0.04 1.68 1.74 2davA4 LYS 99 HE2 0.07 0.02 -0.05 -0.04 2.99 2.98 2davA4 LYS 99 HE3 0.08 0.02 -0.09 -0.04 2.99 2.95 2davA4 PHE 100 H 0.13 0.27 0.15 -0.55 8.34 8.33 2davA4 PHE 100 HA -0.01 0.31 1.03 -0.75 4.62 5.20 2davA4 PHE 100 HB2 -0.02 -0.01 -0.00 -0.04 3.15 3.08 2davA4 PHE 100 HB3 -0.02 -0.02 0.03 -0.04 3.06 3.02 2davA4 PHE 100 HD2 -0.05 0.06 -0.18 -0.04 7.28 7.07 2davA4 PHE 100 HE2 -0.08 -0.06 -0.10 -0.04 7.38 7.09 2davA4 PHE 100 HZ -0.09 -0.01 -0.12 -0.04 7.32 7.06 2davA4 ASP 101 H -0.44 0.56 0.33 -0.55 8.40 8.31 2davA4 ASP 101 HA -0.58 0.19 0.91 -0.75 4.63 4.39 2davA4 ASP 101 HB2 -0.25 -0.03 0.04 -0.04 2.71 2.43 2davA4 ASP 101 HB3 -0.28 0.03 0.02 -0.04 2.70 2.43 2davA4 SER 102 H -0.41 0.21 0.18 -0.55 8.46 7.90 2davA4 SER 102 HA -0.40 0.35 1.08 -0.75 4.49 4.77 2davA4 SER 102 HB2 -0.16 0.05 0.06 -0.04 3.95 3.85 2davA4 SER 102 HB3 -0.37 -0.04 -0.11 -0.04 3.93 3.38 2davA4 CYS 103 H -0.29 0.40 0.25 -0.55 8.50 8.32 2davA4 CYS 103 HA -0.04 0.16 1.04 -0.75 4.58 4.99 2davA4 CYS 103 HB2 -0.04 -0.03 -0.08 -0.04 2.97 2.78 2davA4 CYS 103 HB3 0.05 -0.01 0.08 -0.04 2.97 3.05 2davA4 SER 104 H 0.03 0.18 0.21 -0.55 8.46 8.35 2davA4 SER 104 HA 0.04 0.13 1.09 -0.75 4.49 5.01 2davA4 SER 104 HB2 -0.08 0.25 0.23 -0.04 3.95 4.31 2davA4 SER 104 HB3 -0.05 -0.12 0.06 -0.04 3.93 3.78 2davA4 PHE 105 H -0.42 0.51 0.30 -0.55 8.34 8.19 2davA4 PHE 105 HA 0.04 0.18 0.90 -0.75 4.62 4.99 2davA4 PHE 105 HB2 0.02 -0.11 0.22 -0.04 3.15 3.24 2davA4 PHE 105 HB3 0.05 0.09 -0.01 -0.04 3.06 3.15 2davA4 PHE 105 HD2 -0.12 -0.05 -0.27 -0.04 7.28 6.80 2davA4 PHE 105 HE2 -0.58 0.00 -0.18 -0.04 7.38 6.58 2davA4 PHE 105 HZ 0.49 -0.03 -0.09 -0.04 7.32 7.66 2davA4 ASP 106 H 0.22 0.17 0.24 -0.55 8.40 8.48 2davA4 ASP 106 HA 0.06 0.21 1.16 -0.75 4.63 5.31 2davA4 ASP 106 HB2 0.08 0.06 0.02 -0.04 2.71 2.83 2davA4 ASP 106 HB3 0.06 0.01 0.04 -0.04 2.70 2.78 2davA4 LEU 107 H 0.10 0.40 0.22 -0.55 8.37 8.54 2davA4 LEU 107 HA 0.09 0.27 1.08 -0.75 4.35 5.04 2davA4 LEU 107 HB2 -0.69 -0.06 -0.10 -0.04 1.64 0.75 2davA4 LEU 107 HB3 0.04 0.06 0.10 -0.04 1.64 1.79 2davA4 LEU 107 HG 0.00 -0.04 -0.10 -0.04 1.64 1.47 2davA4 LEU 107 HD13 0.22 0.05 -0.42 -0.04 0.93 0.74 2davA4 LEU 107 HD23 0.22 -0.05 -0.02 -0.04 0.89 1.00 2davA4 GLU 108 H 0.09 0.64 0.43 -0.55 8.60 9.21 2davA4 GLU 108 HA 0.13 0.17 0.95 -0.75 4.29 4.79 2davA4 GLU 108 HB2 0.05 0.02 0.08 -0.04 2.09 2.20 2davA4 GLU 108 HB3 0.17 -0.03 -0.03 -0.04 1.99 2.06 2davA4 GLU 108 HG2 0.13 -0.01 -0.07 -0.04 2.34 2.35 2davA4 GLU 108 HG3 0.11 0.06 -0.12 -0.04 2.34 2.34 2davA4 VAL 109 H 0.18 0.22 0.10 -0.55 8.24 8.19 2davA4 VAL 109 HA 0.09 0.46 0.88 -0.75 4.13 4.79 2davA4 VAL 109 HB 0.13 -0.04 0.05 -0.04 2.12 2.22 2davA4 VAL 109 HG13 0.07 -0.02 -0.41 -0.04 0.97 0.57 2davA4 VAL 109 HG23 0.17 -0.06 -0.58 -0.04 0.95 0.45 2davA4 HIS 110 H 0.12 0.31 -0.03 -0.55 8.41 8.27 2davA4 HIS 110 HA 0.03 0.17 0.86 -0.75 4.63 4.93 2davA4 HIS 110 HB2 0.01 -0.03 -0.05 -0.04 3.26 3.16 2davA4 HIS 110 HB3 0.01 0.07 -0.01 -0.04 3.20 3.23 2davA4 HIS 110 HD2 0.04 -0.09 -0.68 -0.04 6.97 6.18 2davA4 HIS 110 HE1 0.02 0.02 -0.07 -0.04 7.75 7.68 2davA4 GLU 111 H 0.05 0.17 0.15 -0.55 8.60 8.42 2davA4 GLU 111 HA 0.04 0.03 0.46 -0.75 4.29 4.07 2davA4 GLU 111 HB2 0.02 0.03 0.12 -0.04 2.09 2.21 2davA4 GLU 111 HB3 0.02 -0.04 -0.02 -0.04 1.99 1.90 2davA4 GLU 111 HG2 0.03 0.00 0.03 -0.04 2.34 2.36 2davA4 GLU 111 HG3 0.01 0.02 0.08 -0.04 2.34 2.41 2davA4 SER 112 H 0.03 0.16 0.21 -0.55 8.46 8.32 2davA4 SER 112 HA 0.02 0.09 0.58 -0.75 4.49 4.43 2davA4 SER 112 HB2 0.01 0.11 0.23 -0.04 3.95 4.25 2davA4 SER 112 HB3 0.01 -0.00 0.27 -0.04 3.93 4.16 2davA4 THR 113 H 0.02 0.41 0.15 -0.55 8.28 8.31 2davA4 THR 113 HA 0.01 0.04 0.32 -0.75 4.39 4.00 2davA4 THR 113 HB 0.01 0.18 0.12 -0.04 4.32 4.59 2davA4 THR 113 HG23 0.01 -0.00 0.11 -0.04 1.22 1.29 2davA4 GLY 114 H 0.01 -0.06 -0.46 -0.55 8.43 7.38 2davA4 GLY 114 HA2 0.01 0.21 0.60 -0.51 4.01 4.32 2davA4 GLY 114 HA3 0.01 -0.05 0.22 -0.51 4.01 3.68 2davA4 THR 115 H 0.01 0.15 0.15 -0.55 8.28 8.05 2davA4 THR 115 HA 0.00 0.20 0.90 -0.75 4.39 4.74 2davA4 THR 115 HB 0.00 0.06 0.07 -0.04 4.32 4.41 2davA4 THR 115 HG23 0.01 0.00 -0.19 -0.04 1.22 1.00 2davA4 THR 116 H 0.00 0.15 0.15 -0.55 8.28 8.04 2davA4 THR 116 HA 0.01 0.17 0.90 -0.75 4.39 4.71 2davA4 THR 116 HB 0.00 0.12 0.07 -0.04 4.32 4.47 2davA4 THR 116 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.08 2davA4 PRO 117 HA 0.01 0.04 0.43 -0.51 4.44 4.40 2davA4 PRO 117 HB2 0.01 0.10 0.10 -0.04 2.28 2.45 2davA4 PRO 117 HB3 0.01 -0.00 0.14 -0.04 2.02 2.12 2davA4 PRO 117 HG2 0.01 0.09 0.05 -0.04 2.03 2.13 2davA4 PRO 117 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 2davA4 PRO 117 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 2davA4 PRO 117 HD3 0.01 0.15 0.23 -0.04 3.65 3.99 2davA4 ASN 118 H 0.00 0.04 0.15 -0.55 8.53 8.19 2davA4 ASN 118 HA 0.00 0.13 0.43 -0.75 4.76 4.57 2davA4 ASN 118 HB2 0.00 -0.04 0.10 -0.04 2.88 2.90 2davA4 ASN 118 HB3 0.00 0.04 0.12 -0.04 2.79 2.91 2davA4 ASN 118 HD21 0.00 0.01 0.08 -0.04 7.03 7.08 2davA4 ASN 118 HD22 0.00 0.03 0.03 -0.04 7.74 7.76 2davA4 ILE 119 H 0.00 0.19 0.08 -0.55 8.25 7.97 2davA4 ILE 119 HA 0.00 0.16 0.91 -0.75 4.18 4.49 2davA4 ILE 119 HB 0.00 -0.01 0.12 -0.04 1.89 1.97 2davA4 ILE 119 HG12 0.00 0.01 -0.08 -0.04 1.49 1.39 2davA4 ILE 119 HG13 0.00 0.06 -0.60 -0.04 1.21 0.63 2davA4 ILE 119 HG23 0.00 0.01 -0.11 -0.04 0.93 0.79 2davA4 ILE 119 HD13 0.00 0.00 -0.04 -0.04 0.88 0.80 2davA4 ASP 120 H 0.00 0.19 0.05 -0.55 8.40 8.10 2davA4 ASP 120 HA 0.00 0.04 0.27 -0.75 4.63 4.19 2davA4 ASP 120 HB2 0.00 -0.04 -0.07 -0.04 2.71 2.56 2davA4 ASP 120 HB3 0.00 0.14 0.05 -0.04 2.70 2.85 2davA4 SER 121 H 0.00 -0.02 -0.39 -0.55 8.46 7.51 2davA4 SER 121 HA 0.00 0.16 0.68 -0.75 4.49 4.58 2davA4 SER 121 HB2 0.00 -0.09 -0.03 -0.04 3.95 3.79 2davA4 SER 121 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 2davA4 GLY 122 H 0.00 0.27 0.20 -0.55 8.43 8.35 2davA4 GLY 122 HA2 0.00 0.14 0.70 -0.51 4.01 4.34 2davA4 GLY 122 HA3 0.00 0.05 0.20 -0.51 4.01 3.76 2davA4 PRO 123 HA 0.00 -0.01 0.45 -0.51 4.44 4.38 2davA4 PRO 123 HB2 0.00 0.11 -0.15 -0.04 2.28 2.19 2davA4 PRO 123 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2davA4 PRO 123 HG2 0.00 0.05 0.03 -0.04 2.03 2.07 2davA4 PRO 123 HG3 0.00 0.04 0.04 -0.04 2.03 2.08 2davA4 PRO 123 HD2 0.00 0.11 0.19 -0.04 3.68 3.94 2davA4 PRO 123 HD3 0.00 0.13 0.15 -0.04 3.65 3.89 2davA4 SER 124 H 0.00 0.06 0.17 -0.55 8.46 8.15 2davA4 SER 124 HA 0.00 0.19 0.66 -0.75 4.49 4.59 2davA4 SER 124 HB2 0.00 -0.07 0.20 -0.04 3.95 4.05 2davA4 SER 124 HB3 0.00 0.01 0.01 -0.04 3.93 3.91 2davA4 SER 125 H 0.00 0.04 0.11 -0.55 8.46 8.06 2davA4 SER 125 HA 0.00 0.07 0.58 -0.75 4.49 4.38 2davA4 SER 125 HB2 0.00 -0.03 0.18 -0.04 3.95 4.06 2davA4 SER 125 HB3 0.00 0.05 -0.01 -0.04 3.93 3.92 2davA4 GLY 126 H 0.00 0.14 0.10 -0.55 8.43 8.13 2davA4 GLY 126 HA2 0.00 0.16 0.44 -0.51 4.01 4.10 2davA4 GLY 126 HA3 0.00 0.10 0.06 -0.51 4.01 3.67