============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 15 0.840 4.157 0.849 4.409 -99.200 -91.000 PHE 17 1.000 -4.383 -1.362 -2.099 -99.200 -91.000 PHE 18 1.000 5.676 2.648 -1.638 -99.200 -91.000 HIS 26 0.900 12.138 -7.437 -1.841 -99.200 -91.000 HIS 30 0.900 15.410 -6.008 -2.589 -99.200 -91.000 PHE 37 1.000 4.648 -10.110 3.000 -99.200 -91.000 PHE 40 1.000 9.499 -5.789 0.464 -99.200 -91.000 TRP 48 1.040 3.762 4.931 3.369 -99.200 -91.000 TRP6 48 1.020 2.129 5.049 1.737 -99.200 -91.000 PHE 59 1.000 0.759 4.168 -3.746 -99.200 -91.000 TYR 70 0.840 -12.370 -7.320 4.146 -99.200 -91.000 TYR 77 0.840 -15.962 -14.630 3.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aabA3 GLY 1 HA2 -0.00 -0.05 0.20 -0.51 4.01 3.65 1aabA3 GLY 1 HA3 -0.01 -0.05 0.21 -0.51 4.01 3.65 1aabA3 LYS 2 H -0.01 0.23 0.16 -0.55 8.42 8.25 1aabA3 LYS 2 HA -0.00 0.04 0.54 -0.75 4.32 4.15 1aabA3 LYS 2 HB2 -0.00 0.07 -0.28 -0.04 1.87 1.62 1aabA3 LYS 2 HB3 -0.00 0.04 -0.05 -0.04 1.79 1.73 1aabA3 LYS 2 HG2 -0.00 0.09 -0.00 -0.04 1.46 1.50 1aabA3 LYS 2 HG3 -0.00 -0.06 0.16 -0.04 1.46 1.51 1aabA3 LYS 2 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.66 1aabA3 LYS 2 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 1aabA3 LYS 2 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1aabA3 LYS 2 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1aabA3 GLY 3 H -0.00 0.06 0.11 -0.55 8.43 8.05 1aabA3 GLY 3 HA2 -0.01 0.13 0.54 -0.51 4.01 4.16 1aabA3 GLY 3 HA3 -0.00 -0.03 0.39 -0.51 4.01 3.86 1aabA3 ASP 4 H 0.00 0.18 0.19 -0.55 8.40 8.23 1aabA3 ASP 4 HA 0.02 0.17 0.55 -0.75 4.63 4.62 1aabA3 ASP 4 HB2 0.02 -0.08 -0.09 -0.04 2.71 2.52 1aabA3 ASP 4 HB3 0.08 0.08 -0.06 -0.04 2.70 2.75 1aabA3 PRO 5 HA 0.02 -0.02 0.41 -0.51 4.44 4.34 1aabA3 PRO 5 HB2 0.01 0.11 0.08 -0.04 2.28 2.45 1aabA3 PRO 5 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1aabA3 PRO 5 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 1aabA3 PRO 5 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1aabA3 PRO 5 HD2 0.04 0.13 0.17 -0.04 3.68 3.98 1aabA3 PRO 5 HD3 0.01 0.13 0.14 -0.04 3.65 3.89 1aabA3 LYS 6 H 0.02 0.11 0.30 -0.55 8.42 8.29 1aabA3 LYS 6 HA 0.01 -0.02 0.31 -0.75 4.32 3.86 1aabA3 LYS 6 HB2 0.06 0.17 -0.05 -0.04 1.87 2.01 1aabA3 LYS 6 HB3 0.02 -0.02 0.14 -0.04 1.79 1.90 1aabA3 LYS 6 HG2 0.02 -0.11 -0.11 -0.04 1.46 1.22 1aabA3 LYS 6 HG3 0.02 0.04 -0.03 -0.04 1.46 1.44 1aabA3 LYS 6 HD2 0.01 0.01 0.04 -0.04 1.69 1.72 1aabA3 LYS 6 HD3 0.01 -0.02 0.11 -0.04 1.68 1.74 1aabA3 LYS 6 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 1aabA3 LYS 6 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1aabA3 LYS 7 H 0.02 0.13 -0.46 -0.55 8.42 7.55 1aabA3 LYS 7 HA -0.22 0.22 0.51 -0.75 4.32 4.07 1aabA3 LYS 7 HB2 0.09 0.03 -0.17 -0.04 1.87 1.79 1aabA3 LYS 7 HB3 -0.03 -0.09 0.02 -0.04 1.79 1.64 1aabA3 LYS 7 HG2 -0.22 -0.07 -0.43 -0.04 1.46 0.70 1aabA3 LYS 7 HG3 -0.49 0.07 -0.10 -0.04 1.46 0.89 1aabA3 LYS 7 HD2 0.10 0.03 -0.09 -0.04 1.69 1.69 1aabA3 LYS 7 HD3 -0.01 -0.03 -0.10 -0.04 1.68 1.50 1aabA3 LYS 7 HE2 0.02 -0.00 -0.07 -0.04 2.99 2.90 1aabA3 LYS 7 HE3 -0.05 -0.05 -0.14 -0.04 2.99 2.72 1aabA3 PRO 8 HA -0.14 0.07 0.37 -0.51 4.44 4.23 1aabA3 PRO 8 HB2 -0.44 -0.10 0.14 -0.04 2.28 1.84 1aabA3 PRO 8 HB3 -0.20 0.09 0.07 -0.04 2.02 1.94 1aabA3 PRO 8 HG2 -0.82 -0.02 0.09 -0.04 2.03 1.24 1aabA3 PRO 8 HG3 -0.33 0.06 0.05 -0.04 2.03 1.77 1aabA3 PRO 8 HD2 -0.87 0.03 0.11 -0.04 3.68 2.91 1aabA3 PRO 8 HD3 -0.33 0.43 0.27 -0.04 3.65 3.97 1aabA3 ARG 9 H -0.09 0.55 0.12 -0.55 8.46 8.49 1aabA3 ARG 9 HA 0.05 0.05 0.46 -0.75 4.34 4.14 1aabA3 ARG 9 HB2 -0.04 0.04 0.03 -0.04 1.90 1.89 1aabA3 ARG 9 HB3 -0.03 -0.02 0.19 -0.04 1.80 1.90 1aabA3 ARG 9 HG2 -0.00 0.00 -0.05 -0.04 1.67 1.58 1aabA3 ARG 9 HG3 -0.04 0.02 -0.02 -0.04 1.67 1.59 1aabA3 ARG 9 HD2 -0.05 -0.02 -0.03 -0.04 3.22 3.07 1aabA3 ARG 9 HD3 -0.04 0.02 -0.42 -0.04 3.22 2.74 1aabA3 GLY 10 H 0.35 0.28 0.03 -0.55 8.43 8.54 1aabA3 GLY 10 HA2 0.01 0.10 0.49 -0.51 4.01 4.11 1aabA3 GLY 10 HA3 0.14 -0.03 0.27 -0.51 4.01 3.87 1aabA3 LYS 11 H 0.17 0.18 -0.02 -0.55 8.42 8.19 1aabA3 LYS 11 HA -0.01 0.03 0.23 -0.75 4.32 3.82 1aabA3 LYS 11 HB2 -0.90 0.00 -0.05 -0.04 1.87 0.88 1aabA3 LYS 11 HB3 -0.41 0.08 0.06 -0.04 1.79 1.48 1aabA3 LYS 11 HG2 -0.15 0.01 0.11 -0.04 1.46 1.39 1aabA3 LYS 11 HG3 -0.24 -0.02 0.10 -0.04 1.46 1.26 1aabA3 LYS 11 HD2 -0.29 -0.01 0.05 -0.04 1.69 1.40 1aabA3 LYS 11 HD3 -0.21 -0.01 0.04 -0.04 1.68 1.46 1aabA3 LYS 11 HE2 -0.90 -0.01 0.00 -0.04 2.99 2.04 1aabA3 LYS 11 HE3 -1.30 0.02 -0.02 -0.04 2.99 1.64 1aabA3 MET 12 H 0.13 -0.07 -0.56 -0.55 8.47 7.42 1aabA3 MET 12 HA -0.04 0.10 0.52 -0.75 4.52 4.35 1aabA3 MET 12 HB2 -0.13 -0.04 -0.04 -0.04 2.15 1.90 1aabA3 MET 12 HB3 -0.07 -0.04 -0.15 -0.04 2.03 1.73 1aabA3 MET 12 HG2 -0.15 -0.10 -0.00 -0.04 2.63 2.34 1aabA3 MET 12 HG3 -0.12 0.22 -0.07 -0.04 2.56 2.55 1aabA3 MET 12 HE3 -0.56 -0.06 -0.23 -0.04 2.10 1.21 1aabA3 SER 13 H -0.02 0.07 0.15 -0.55 8.46 8.11 1aabA3 SER 13 HA 0.06 0.23 0.44 -0.75 4.49 4.47 1aabA3 SER 13 HB2 -0.00 0.17 0.16 -0.04 3.95 4.24 1aabA3 SER 13 HB3 -0.04 -0.30 0.09 -0.04 3.93 3.64 1aabA3 SER 14 H 0.11 0.21 0.15 -0.55 8.46 8.38 1aabA3 SER 14 HA 0.17 0.23 0.37 -0.75 4.49 4.50 1aabA3 SER 14 HB2 0.21 0.06 0.09 -0.04 3.95 4.27 1aabA3 SER 14 HB3 0.47 0.00 -0.00 -0.04 3.93 4.36 1aabA3 TYR 15 H -0.10 0.07 -0.16 -0.55 8.29 7.55 1aabA3 TYR 15 HA -3.18 0.18 0.46 -0.75 4.56 1.26 1aabA3 TYR 15 HB2 -1.06 0.09 0.03 -0.04 3.06 2.09 1aabA3 TYR 15 HB3 -0.48 -0.06 0.08 -0.04 2.98 2.48 1aabA3 TYR 15 HD2 -1.04 0.02 -0.05 -0.04 7.15 6.04 1aabA3 TYR 15 HE2 -0.10 0.06 -0.26 -0.04 6.85 6.51 1aabA3 ALA 16 H -0.35 0.06 -0.17 -0.55 8.40 7.39 1aabA3 ALA 16 HA -0.70 0.04 0.34 -0.75 4.34 3.26 1aabA3 ALA 16 HB3 -0.22 0.06 0.06 -0.04 1.41 1.27 1aabA3 PHE 17 H -0.07 0.26 -0.90 -0.55 8.34 7.08 1aabA3 PHE 17 HA -0.07 0.06 0.42 -0.75 4.62 4.29 1aabA3 PHE 17 HB2 0.01 0.15 0.10 -0.04 3.15 3.37 1aabA3 PHE 17 HB3 0.23 0.00 -0.04 -0.04 3.06 3.22 1aabA3 PHE 17 HD2 0.07 0.11 -0.12 -0.04 7.28 7.31 1aabA3 PHE 17 HE2 0.04 -0.01 -0.06 -0.04 7.38 7.30 1aabA3 PHE 17 HZ 0.03 0.02 -0.08 -0.04 7.32 7.25 1aabA3 PHE 18 H -0.29 0.38 -0.28 -0.55 8.34 7.60 1aabA3 PHE 18 HA -0.34 0.10 0.52 -0.75 4.62 4.14 1aabA3 PHE 18 HB2 -1.41 -0.01 0.09 -0.04 3.15 1.78 1aabA3 PHE 18 HB3 -0.78 0.11 0.19 -0.04 3.06 2.53 1aabA3 PHE 18 HD2 -0.12 -0.01 -0.20 -0.04 7.28 6.91 1aabA3 PHE 18 HE2 0.15 0.00 -0.06 -0.04 7.38 7.43 1aabA3 PHE 18 HZ 0.13 0.05 -0.09 -0.04 7.32 7.37 1aabA3 VAL 19 H -0.33 0.27 -0.56 -0.55 8.24 7.07 1aabA3 VAL 19 HA -0.27 0.10 0.60 -0.75 4.13 3.82 1aabA3 VAL 19 HB -0.37 0.15 0.14 -0.04 2.12 2.00 1aabA3 VAL 19 HG13 -0.14 -0.02 -0.16 -0.04 0.97 0.62 1aabA3 VAL 19 HG23 -0.79 0.02 -0.16 -0.04 0.95 -0.01 1aabA3 GLN 20 H -0.19 0.61 0.04 -0.55 8.47 8.38 1aabA3 GLN 20 HA -0.01 0.03 0.44 -0.75 4.36 4.06 1aabA3 GLN 20 HB2 -0.09 0.02 0.08 -0.04 2.15 2.12 1aabA3 GLN 20 HB3 -0.15 0.03 0.12 -0.04 2.02 1.98 1aabA3 GLN 20 HG2 -0.24 0.06 0.19 -0.04 2.40 2.36 1aabA3 GLN 20 HG3 -0.09 0.06 -0.17 -0.04 2.39 2.15 1aabA3 GLN 20 HE21 -0.11 -0.02 -0.03 -0.04 6.97 6.76 1aabA3 GLN 20 HE22 -0.19 0.03 -0.02 -0.04 7.69 7.47 1aabA3 THR 21 H -0.13 0.16 -0.84 -0.55 8.28 6.93 1aabA3 THR 21 HA -0.01 0.10 0.51 -0.75 4.39 4.24 1aabA3 THR 21 HB -0.15 0.11 0.05 -0.04 4.32 4.28 1aabA3 THR 21 HG23 0.10 -0.01 -0.03 -0.04 1.22 1.24 1aabA3 SER 22 H -0.26 0.20 -0.35 -0.55 8.46 7.51 1aabA3 SER 22 HA -0.11 0.10 0.55 -0.75 4.49 4.28 1aabA3 SER 22 HB2 -0.69 0.16 0.16 -0.04 3.95 3.54 1aabA3 SER 22 HB3 -0.18 -0.04 0.11 -0.04 3.93 3.78 1aabA3 ARG 23 H -0.01 0.37 -0.45 -0.55 8.46 7.82 1aabA3 ARG 23 HA -0.12 0.00 0.44 -0.75 4.34 3.91 1aabA3 ARG 23 HB2 0.09 0.04 0.04 -0.04 1.90 2.03 1aabA3 ARG 23 HB3 -0.02 0.16 0.15 -0.04 1.80 2.05 1aabA3 ARG 23 HG2 -0.12 0.06 -0.16 -0.04 1.67 1.41 1aabA3 ARG 23 HG3 -0.50 -0.08 -0.03 -0.04 1.67 1.02 1aabA3 ARG 23 HD2 -0.20 -0.12 -0.06 -0.04 3.22 2.80 1aabA3 ARG 23 HD3 0.14 0.02 -0.03 -0.04 3.22 3.31 1aabA3 GLU 24 H -0.01 0.47 -0.10 -0.55 8.60 8.41 1aabA3 GLU 24 HA -0.01 0.06 0.37 -0.75 4.29 3.96 1aabA3 GLU 24 HB2 0.00 0.10 0.07 -0.04 2.09 2.22 1aabA3 GLU 24 HB3 0.00 0.00 0.00 -0.04 1.99 1.96 1aabA3 GLU 24 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.34 1aabA3 GLU 24 HG3 -0.01 0.13 0.13 -0.04 2.34 2.55 1aabA3 GLU 25 H 0.02 0.13 -0.83 -0.55 8.60 7.37 1aabA3 GLU 25 HA 0.03 0.11 0.50 -0.75 4.29 4.18 1aabA3 GLU 25 HB2 0.02 0.08 0.09 -0.04 2.09 2.24 1aabA3 GLU 25 HB3 0.07 -0.01 -0.04 -0.04 1.99 1.97 1aabA3 GLU 25 HG2 0.04 -0.03 0.04 -0.04 2.34 2.36 1aabA3 GLU 25 HG3 0.03 0.01 -0.02 -0.04 2.34 2.31 1aabA3 HIS 26 H 0.10 0.31 -0.26 -0.55 8.41 8.01 1aabA3 HIS 26 HA 0.15 0.04 0.66 -0.75 4.63 4.72 1aabA3 HIS 26 HB2 0.03 -0.01 0.08 -0.04 3.26 3.31 1aabA3 HIS 26 HB3 -0.14 0.12 0.23 -0.04 3.20 3.37 1aabA3 HIS 26 HD2 -0.47 0.13 -0.53 -0.04 6.97 6.07 1aabA3 HIS 26 HE1 -0.31 -0.05 0.02 -0.04 7.75 7.37 1aabA3 LYS 27 H 0.03 0.45 -0.29 -0.55 8.42 8.06 1aabA3 LYS 27 HA -0.01 0.04 0.26 -0.75 4.32 3.85 1aabA3 LYS 27 HB2 -0.01 0.14 0.07 -0.04 1.87 2.03 1aabA3 LYS 27 HB3 -0.02 -0.01 0.10 -0.04 1.79 1.82 1aabA3 LYS 27 HG2 -0.08 -0.02 -0.09 -0.04 1.46 1.23 1aabA3 LYS 27 HG3 -0.04 -0.05 -0.12 -0.04 1.46 1.21 1aabA3 LYS 27 HD2 -0.03 0.01 0.00 -0.04 1.69 1.63 1aabA3 LYS 27 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.56 1aabA3 LYS 27 HE2 -0.15 -0.06 -0.09 -0.04 2.99 2.65 1aabA3 LYS 27 HE3 -0.05 -0.02 -0.06 -0.04 2.99 2.81 1aabA3 LYS 28 H -0.02 -0.11 -1.29 -0.55 8.42 6.44 1aabA3 LYS 28 HA -0.04 0.17 0.72 -0.75 4.32 4.41 1aabA3 LYS 28 HB2 -0.01 0.05 -0.20 -0.04 1.87 1.66 1aabA3 LYS 28 HB3 -0.01 0.06 -0.06 -0.04 1.79 1.74 1aabA3 LYS 28 HG2 -0.02 -0.02 -0.07 -0.04 1.46 1.30 1aabA3 LYS 28 HG3 -0.02 0.01 0.07 -0.04 1.46 1.48 1aabA3 LYS 28 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.61 1aabA3 LYS 28 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1aabA3 LYS 28 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.94 1aabA3 LYS 28 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1aabA3 LYS 29 H -0.01 0.06 0.03 -0.55 8.42 7.95 1aabA3 LYS 29 HA -0.10 0.15 0.66 -0.75 4.32 4.28 1aabA3 LYS 29 HB2 0.00 0.04 0.12 -0.04 1.87 1.99 1aabA3 LYS 29 HB3 0.12 0.01 0.16 -0.04 1.79 2.04 1aabA3 LYS 29 HG2 -0.37 -0.03 0.05 -0.04 1.46 1.07 1aabA3 LYS 29 HG3 -0.15 0.00 0.18 -0.04 1.46 1.45 1aabA3 LYS 29 HD2 0.07 0.01 0.02 -0.04 1.69 1.76 1aabA3 LYS 29 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.64 1aabA3 LYS 29 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1aabA3 LYS 29 HE3 -0.02 0.01 0.04 -0.04 2.99 2.98 1aabA3 HIS 30 H -0.14 0.19 -0.34 -0.55 8.41 7.57 1aabA3 HIS 30 HA -0.19 0.12 0.71 -0.75 4.63 4.51 1aabA3 HIS 30 HB2 -1.75 0.20 0.17 -0.04 3.26 1.84 1aabA3 HIS 30 HB3 -0.44 -0.19 0.19 -0.04 3.20 2.71 1aabA3 HIS 30 HD2 0.01 -0.06 0.03 -0.04 6.97 6.91 1aabA3 HIS 30 HE1 0.11 0.02 -0.04 -0.04 7.75 7.79 1aabA3 PRO 31 HA -0.06 0.15 0.34 -0.51 4.44 4.36 1aabA3 PRO 31 HB2 -0.04 0.03 -0.07 -0.04 2.28 2.16 1aabA3 PRO 31 HB3 -0.04 0.09 0.06 -0.04 2.02 2.09 1aabA3 PRO 31 HG2 -0.06 0.01 0.00 -0.04 2.03 1.94 1aabA3 PRO 31 HG3 -0.06 0.18 0.01 -0.04 2.03 2.12 1aabA3 PRO 31 HD2 -0.11 0.10 -0.07 -0.04 3.68 3.56 1aabA3 PRO 31 HD3 -0.11 0.22 -0.48 -0.04 3.65 3.24 1aabA3 ASP 32 H -0.05 0.10 -0.31 -0.55 8.40 7.59 1aabA3 ASP 32 HA -0.02 0.18 0.52 -0.75 4.63 4.56 1aabA3 ASP 32 HB2 -0.01 -0.02 -0.04 -0.04 2.71 2.60 1aabA3 ASP 32 HB3 -0.01 0.03 0.02 -0.04 2.70 2.71 1aabA3 ALA 33 H -0.00 0.11 -0.31 -0.55 8.40 7.65 1aabA3 ALA 33 HA 0.04 0.10 0.40 -0.75 4.34 4.13 1aabA3 ALA 33 HB3 0.12 0.02 0.09 -0.04 1.41 1.60 1aabA3 SER 34 H -0.01 0.27 -0.39 -0.55 8.46 7.79 1aabA3 SER 34 HA -0.03 0.08 0.23 -0.75 4.49 4.02 1aabA3 SER 34 HB2 -0.01 0.03 -0.06 -0.04 3.95 3.87 1aabA3 SER 34 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 1aabA3 VAL 35 H -0.03 -0.10 -1.38 -0.55 8.24 6.18 1aabA3 VAL 35 HA -0.23 -0.20 0.32 -0.75 4.13 3.27 1aabA3 VAL 35 HB -0.36 0.28 -0.11 -0.04 2.12 1.88 1aabA3 VAL 35 HG13 -1.06 -0.06 0.01 -0.04 0.97 -0.18 1aabA3 VAL 35 HG23 -0.80 -0.00 -0.13 -0.04 0.95 -0.02 1aabA3 ASN 36 H -0.05 0.08 0.06 -0.55 8.53 8.07 1aabA3 ASN 36 HA 0.03 0.31 0.47 -0.75 4.76 4.81 1aabA3 ASN 36 HB2 0.02 -0.20 -0.00 -0.04 2.88 2.66 1aabA3 ASN 36 HB3 0.04 0.10 0.10 -0.04 2.79 2.99 1aabA3 ASN 36 HD21 0.01 0.07 -0.04 -0.04 7.03 7.04 1aabA3 ASN 36 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 1aabA3 PHE 37 H -0.25 -0.02 -0.67 -0.55 8.34 6.85 1aabA3 PHE 37 HA 0.04 -0.16 0.29 -0.75 4.62 4.04 1aabA3 PHE 37 HB2 -0.01 0.20 -0.38 -0.04 3.15 2.92 1aabA3 PHE 37 HB3 -0.01 0.02 0.21 -0.04 3.06 3.23 1aabA3 PHE 37 HD2 -0.02 0.02 -0.02 -0.04 7.28 7.23 1aabA3 PHE 37 HE2 -0.04 0.01 -0.02 -0.04 7.38 7.29 1aabA3 PHE 37 HZ -0.06 0.01 -0.02 -0.04 7.32 7.20 1aabA3 SER 38 H 0.05 -0.33 -0.32 -0.55 8.46 7.31 1aabA3 SER 38 HA 0.06 0.16 0.53 -0.75 4.49 4.49 1aabA3 SER 38 HB2 0.05 0.06 -0.18 -0.04 3.95 3.84 1aabA3 SER 38 HB3 0.04 0.00 0.09 -0.04 3.93 4.02 1aabA3 GLU 39 H 0.04 -0.50 0.16 -0.55 8.60 7.75 1aabA3 GLU 39 HA 0.03 0.25 0.62 -0.75 4.29 4.44 1aabA3 GLU 39 HB2 0.04 -0.13 0.00 -0.04 2.09 1.96 1aabA3 GLU 39 HB3 0.05 0.08 0.04 -0.04 1.99 2.12 1aabA3 GLU 39 HG2 0.03 0.16 0.07 -0.04 2.34 2.56 1aabA3 GLU 39 HG3 0.03 -0.07 -0.56 -0.04 2.34 1.70 1aabA3 PHE 40 H 0.06 -0.29 0.20 -0.55 8.34 7.76 1aabA3 PHE 40 HA -0.14 0.26 0.60 -0.75 4.62 4.60 1aabA3 PHE 40 HB2 -0.35 0.03 0.14 -0.04 3.15 2.93 1aabA3 PHE 40 HB3 -0.39 -0.11 0.17 -0.04 3.06 2.69 1aabA3 PHE 40 HD2 -0.48 0.01 -0.02 -0.04 7.28 6.76 1aabA3 PHE 40 HE2 -0.35 0.08 -0.09 -0.04 7.38 6.98 1aabA3 PHE 40 HZ -0.29 0.15 -0.37 -0.04 7.32 6.78 1aabA3 SER 41 H -0.06 0.08 -0.00 -0.55 8.46 7.93 1aabA3 SER 41 HA -0.38 0.06 0.37 -0.75 4.49 3.78 1aabA3 SER 41 HB2 0.01 0.05 -0.02 -0.04 3.95 3.94 1aabA3 SER 41 HB3 0.00 0.04 0.02 -0.04 3.93 3.96 1aabA3 LYS 42 H -0.06 -0.02 -0.98 -0.55 8.42 6.81 1aabA3 LYS 42 HA -0.01 0.07 0.31 -0.75 4.32 3.93 1aabA3 LYS 42 HB2 0.00 -0.07 -0.10 -0.04 1.87 1.66 1aabA3 LYS 42 HB3 -0.01 0.19 -0.05 -0.04 1.79 1.88 1aabA3 LYS 42 HG2 -0.00 0.00 -0.03 -0.04 1.46 1.39 1aabA3 LYS 42 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.40 1aabA3 LYS 42 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 1aabA3 LYS 42 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1aabA3 LYS 42 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.90 1aabA3 LYS 42 HE3 0.02 -0.01 0.04 -0.04 2.99 2.99 1aabA3 LYS 43 H -0.14 0.39 -0.30 -0.55 8.42 7.82 1aabA3 LYS 43 HA -0.01 0.11 0.49 -0.75 4.32 4.15 1aabA3 LYS 43 HB2 -0.04 0.04 0.21 -0.04 1.87 2.05 1aabA3 LYS 43 HB3 -0.18 -0.03 0.09 -0.04 1.79 1.63 1aabA3 LYS 43 HG2 0.10 0.01 -0.00 -0.04 1.46 1.53 1aabA3 LYS 43 HG3 0.05 -0.01 0.01 -0.04 1.46 1.46 1aabA3 LYS 43 HD2 0.07 0.02 0.00 -0.04 1.69 1.74 1aabA3 LYS 43 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.64 1aabA3 LYS 43 HE2 0.12 -0.02 0.04 -0.04 2.99 3.10 1aabA3 LYS 43 HE3 0.18 0.01 0.01 -0.04 2.99 3.15 1aabA3 CYS 44 H -0.42 0.33 -0.00 -0.55 8.50 7.86 1aabA3 CYS 44 HA 0.10 0.11 0.34 -0.75 4.58 4.38 1aabA3 CYS 44 HB2 -0.09 -0.02 0.00 -0.04 2.97 2.82 1aabA3 CYS 44 HB3 0.15 0.04 -0.04 -0.04 2.97 3.08 1aabA3 SER 45 H 0.05 0.55 -0.42 -0.55 8.46 8.09 1aabA3 SER 45 HA -0.43 -0.06 0.37 -0.75 4.49 3.62 1aabA3 SER 45 HB2 -0.05 -0.01 0.05 -0.04 3.95 3.90 1aabA3 SER 45 HB3 -0.04 0.19 0.09 -0.04 3.93 4.13 1aabA3 GLU 46 H -0.00 0.42 -0.27 -0.55 8.60 8.20 1aabA3 GLU 46 HA -0.02 0.02 0.40 -0.75 4.29 3.93 1aabA3 GLU 46 HB2 -0.00 0.03 0.15 -0.04 2.09 2.23 1aabA3 GLU 46 HB3 0.02 0.16 0.10 -0.04 1.99 2.23 1aabA3 GLU 46 HG2 0.01 0.00 -0.05 -0.04 2.34 2.27 1aabA3 GLU 46 HG3 -0.00 -0.03 0.10 -0.04 2.34 2.36 1aabA3 ARG 47 H 0.09 0.23 -0.81 -0.55 8.46 7.41 1aabA3 ARG 47 HA 0.08 0.10 0.61 -0.75 4.34 4.36 1aabA3 ARG 47 HB2 0.16 0.04 0.03 -0.04 1.90 2.10 1aabA3 ARG 47 HB3 0.44 0.03 0.04 -0.04 1.80 2.27 1aabA3 ARG 47 HG2 0.35 -0.03 0.12 -0.04 1.67 2.07 1aabA3 ARG 47 HG3 0.16 0.00 0.06 -0.04 1.67 1.85 1aabA3 ARG 47 HD2 0.15 -0.00 -0.03 -0.04 3.22 3.30 1aabA3 ARG 47 HD3 0.23 -0.03 -0.01 -0.04 3.22 3.37 1aabA3 TRP 48 H 0.06 0.36 -0.26 -0.55 7.97 7.59 1aabA3 TRP 48 HA -0.79 0.11 0.81 -0.75 4.62 4.00 1aabA3 TRP 48 HB2 -0.72 -0.00 -0.03 -0.04 3.23 2.44 1aabA3 TRP 48 HB3 -0.43 0.05 0.20 -0.04 3.23 3.02 1aabA3 TRP 48 HD1 -0.52 0.03 -0.01 -0.04 7.22 6.68 1aabA3 TRP 48 HE1 -0.17 -0.00 -0.08 -0.04 10.20 9.90 1aabA3 TRP 48 HE3 -1.20 0.07 0.00 -0.04 7.59 6.42 1aabA3 TRP 48 HZ2 0.04 -0.05 -0.17 -0.04 7.44 7.23 1aabA3 TRP 48 HZ3 -0.54 0.01 -0.03 -0.04 7.13 6.53 1aabA3 TRP 48 HH2 0.11 -0.00 -0.21 -0.04 7.19 7.05 1aabA3 LYS 49 H 0.05 0.53 0.23 -0.55 8.42 8.68 1aabA3 LYS 49 HA -0.37 -0.02 0.32 -0.75 4.32 3.50 1aabA3 LYS 49 HB2 -0.07 0.08 0.05 -0.04 1.87 1.89 1aabA3 LYS 49 HB3 -0.09 0.00 0.03 -0.04 1.79 1.69 1aabA3 LYS 49 HG2 0.02 -0.05 0.05 -0.04 1.46 1.44 1aabA3 LYS 49 HG3 -0.02 0.02 0.08 -0.04 1.46 1.50 1aabA3 LYS 49 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.61 1aabA3 LYS 49 HD3 -0.05 -0.05 -0.02 -0.04 1.68 1.53 1aabA3 LYS 49 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1aabA3 LYS 49 HE3 -0.06 -0.01 -0.18 -0.04 2.99 2.69 1aabA3 THR 50 H -0.16 -0.06 -1.18 -0.55 8.28 6.33 1aabA3 THR 50 HA -0.11 0.03 0.42 -0.75 4.39 3.98 1aabA3 THR 50 HB -0.05 0.13 0.03 -0.04 4.32 4.39 1aabA3 THR 50 HG23 -0.08 -0.07 -0.31 -0.04 1.22 0.72 1aabA3 MET 51 H -0.28 0.23 -0.12 -0.55 8.47 7.76 1aabA3 MET 51 HA -0.13 -0.01 0.37 -0.75 4.52 4.00 1aabA3 MET 51 HB2 -0.49 0.06 0.01 -0.04 2.15 1.70 1aabA3 MET 51 HB3 -0.16 -0.22 0.18 -0.04 2.03 1.79 1aabA3 MET 51 HG2 -0.08 -0.02 0.09 -0.04 2.63 2.58 1aabA3 MET 51 HG3 -0.28 0.15 0.19 -0.04 2.56 2.59 1aabA3 MET 51 HE3 -0.27 -0.03 -0.01 -0.04 2.10 1.75 1aabA3 SER 52 H -0.13 -0.00 0.21 -0.55 8.46 7.99 1aabA3 SER 52 HA -0.14 0.32 0.74 -0.75 4.49 4.65 1aabA3 SER 52 HB2 -0.07 -0.08 0.15 -0.04 3.95 3.91 1aabA3 SER 52 HB3 -0.07 0.17 0.11 -0.04 3.93 4.10 1aabA3 ALA 53 H -0.10 0.26 0.15 -0.55 8.40 8.16 1aabA3 ALA 53 HA -0.13 0.10 0.28 -0.75 4.34 3.83 1aabA3 ALA 53 HB3 -0.06 0.04 0.06 -0.04 1.41 1.42 1aabA3 LYS 54 H -0.06 0.02 -0.51 -0.55 8.42 7.31 1aabA3 LYS 54 HA -0.03 0.13 0.39 -0.75 4.32 4.06 1aabA3 LYS 54 HB2 -0.04 -0.10 0.11 -0.04 1.87 1.81 1aabA3 LYS 54 HB3 -0.02 0.08 0.00 -0.04 1.79 1.81 1aabA3 LYS 54 HG2 -0.02 0.07 0.02 -0.04 1.46 1.49 1aabA3 LYS 54 HG3 -0.04 -0.09 0.03 -0.04 1.46 1.33 1aabA3 LYS 54 HD2 -0.03 0.04 0.02 -0.04 1.69 1.69 1aabA3 LYS 54 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.62 1aabA3 LYS 54 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 1aabA3 LYS 54 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1aabA3 GLU 55 H -0.05 0.13 -0.03 -0.55 8.60 8.10 1aabA3 GLU 55 HA 0.01 0.11 0.50 -0.75 4.29 4.15 1aabA3 GLU 55 HB2 -0.03 0.05 0.14 -0.04 2.09 2.21 1aabA3 GLU 55 HB3 0.13 0.06 0.08 -0.04 1.99 2.22 1aabA3 GLU 55 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 1aabA3 GLU 55 HG3 -0.02 -0.10 0.15 -0.04 2.34 2.33 1aabA3 LYS 56 H -0.12 0.56 -0.18 -0.55 8.42 8.12 1aabA3 LYS 56 HA 0.24 0.05 0.40 -0.75 4.32 4.26 1aabA3 LYS 56 HB2 -0.25 0.03 -0.09 -0.04 1.87 1.52 1aabA3 LYS 56 HB3 -0.41 -0.07 -0.00 -0.04 1.79 1.26 1aabA3 LYS 56 HG2 -1.96 -0.02 -0.12 -0.04 1.46 -0.68 1aabA3 LYS 56 HG3 -0.53 -0.05 -0.10 -0.04 1.46 0.74 1aabA3 LYS 56 HD2 -0.62 0.18 -0.60 -0.04 1.69 0.61 1aabA3 LYS 56 HD3 -0.47 -0.11 -0.45 -0.04 1.68 0.61 1aabA3 LYS 56 HE2 -2.48 -0.02 -0.33 -0.04 2.99 0.12 1aabA3 LYS 56 HE3 -0.74 0.10 -0.19 -0.04 2.99 2.12 1aabA3 GLY 57 H 0.01 0.14 -1.18 -0.55 8.43 6.85 1aabA3 GLY 57 HA2 0.05 0.03 0.57 -0.51 4.01 4.15 1aabA3 GLY 57 HA3 0.01 0.15 0.35 -0.51 4.01 4.01 1aabA3 LYS 58 H 0.01 0.41 -0.07 -0.55 8.42 8.21 1aabA3 LYS 58 HA -0.05 0.11 0.58 -0.75 4.32 4.20 1aabA3 LYS 58 HB2 -0.09 0.01 0.13 -0.04 1.87 1.88 1aabA3 LYS 58 HB3 -0.12 0.15 0.26 -0.04 1.79 2.04 1aabA3 LYS 58 HG2 -0.22 -0.06 -0.00 -0.04 1.46 1.14 1aabA3 LYS 58 HG3 -0.19 0.01 0.02 -0.04 1.46 1.26 1aabA3 LYS 58 HD2 -0.91 0.07 -0.20 -0.04 1.69 0.60 1aabA3 LYS 58 HD3 -0.89 -0.04 -0.16 -0.04 1.68 0.56 1aabA3 LYS 58 HE2 -0.21 -0.02 0.07 -0.04 2.99 2.79 1aabA3 LYS 58 HE3 -0.63 -0.01 0.01 -0.04 2.99 2.32 1aabA3 PHE 59 H 0.19 0.25 -0.38 -0.55 8.34 7.84 1aabA3 PHE 59 HA 0.07 0.10 0.50 -0.75 4.62 4.54 1aabA3 PHE 59 HB2 0.43 0.03 0.10 -0.04 3.15 3.67 1aabA3 PHE 59 HB3 0.38 0.10 0.07 -0.04 3.06 3.56 1aabA3 PHE 59 HD2 0.29 -0.01 -0.09 -0.04 7.28 7.43 1aabA3 PHE 59 HE2 0.32 0.02 -0.06 -0.04 7.38 7.61 1aabA3 PHE 59 HZ 0.33 0.03 -0.01 -0.04 7.32 7.63 1aabA3 GLU 60 H 0.19 0.21 -0.52 -0.55 8.60 7.93 1aabA3 GLU 60 HA 0.12 -0.04 0.47 -0.75 4.29 4.09 1aabA3 GLU 60 HB2 0.10 0.13 0.25 -0.04 2.09 2.53 1aabA3 GLU 60 HB3 0.05 0.01 -0.02 -0.04 1.99 1.99 1aabA3 GLU 60 HG2 0.22 -0.02 0.08 -0.04 2.34 2.58 1aabA3 GLU 60 HG3 0.10 0.01 0.05 -0.04 2.34 2.46 1aabA3 ASP 61 H 0.01 0.21 -0.59 -0.55 8.40 7.48 1aabA3 ASP 61 HA -0.03 0.07 0.40 -0.75 4.63 4.32 1aabA3 ASP 61 HB2 -0.03 0.09 0.15 -0.04 2.71 2.88 1aabA3 ASP 61 HB3 -0.06 0.16 0.10 -0.04 2.70 2.85 1aabA3 MET 62 H -0.14 0.30 -0.27 -0.55 8.47 7.81 1aabA3 MET 62 HA -0.22 0.07 0.51 -0.75 4.52 4.13 1aabA3 MET 62 HB2 -0.53 0.09 0.18 -0.04 2.15 1.84 1aabA3 MET 62 HB3 -1.00 -0.01 -0.00 -0.04 2.03 0.97 1aabA3 MET 62 HG2 -0.12 -0.02 0.03 -0.04 2.63 2.49 1aabA3 MET 62 HG3 -0.13 0.15 0.11 -0.04 2.56 2.64 1aabA3 MET 62 HE3 0.22 0.00 -0.02 -0.04 2.10 2.26 1aabA3 ALA 63 H -0.41 0.58 -0.08 -0.55 8.40 7.94 1aabA3 ALA 63 HA -0.18 0.01 0.33 -0.75 4.34 3.74 1aabA3 ALA 63 HB3 0.05 0.03 -0.16 -0.04 1.41 1.29 1aabA3 LYS 64 H -0.10 0.28 -0.80 -0.55 8.42 7.25 1aabA3 LYS 64 HA -0.01 0.03 0.55 -0.75 4.32 4.14 1aabA3 LYS 64 HB2 -0.01 0.00 0.09 -0.04 1.87 1.92 1aabA3 LYS 64 HB3 -0.03 0.09 0.19 -0.04 1.79 2.01 1aabA3 LYS 64 HG2 -0.01 0.00 -0.21 -0.04 1.46 1.21 1aabA3 LYS 64 HG3 0.00 -0.06 0.07 -0.04 1.46 1.43 1aabA3 LYS 64 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.62 1aabA3 LYS 64 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.61 1aabA3 LYS 64 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.93 1aabA3 LYS 64 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 1aabA3 ALA 65 H -0.08 0.45 -0.11 -0.55 8.40 8.11 1aabA3 ALA 65 HA -0.00 0.05 0.53 -0.75 4.34 4.16 1aabA3 ALA 65 HB3 -0.03 0.02 0.16 -0.04 1.41 1.51 1aabA3 ASP 66 H -0.02 0.67 -0.03 -0.55 8.40 8.48 1aabA3 ASP 66 HA 0.10 0.07 0.40 -0.75 4.63 4.44 1aabA3 ASP 66 HB2 0.25 0.11 0.09 -0.04 2.71 3.13 1aabA3 ASP 66 HB3 0.20 0.05 0.05 -0.04 2.70 2.95 1aabA3 LYS 67 H 0.04 0.38 -0.42 -0.55 8.42 7.87 1aabA3 LYS 67 HA 0.03 -0.02 0.43 -0.75 4.32 4.01 1aabA3 LYS 67 HB2 0.01 0.18 0.20 -0.04 1.87 2.21 1aabA3 LYS 67 HB3 0.02 0.19 0.11 -0.04 1.79 2.06 1aabA3 LYS 67 HG2 0.01 -0.06 -0.03 -0.04 1.46 1.34 1aabA3 LYS 67 HG3 -0.03 -0.01 0.09 -0.04 1.46 1.47 1aabA3 LYS 67 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 1aabA3 LYS 67 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1aabA3 LYS 67 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 1aabA3 LYS 67 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1aabA3 ALA 68 H 0.04 0.42 -0.44 -0.55 8.40 7.87 1aabA3 ALA 68 HA 0.04 0.01 0.58 -0.75 4.34 4.22 1aabA3 ALA 68 HB3 0.02 0.05 0.13 -0.04 1.41 1.57 1aabA3 ARG 69 H 0.06 0.38 -0.14 -0.55 8.46 8.21 1aabA3 ARG 69 HA 0.03 0.05 0.49 -0.75 4.34 4.15 1aabA3 ARG 69 HB2 0.07 0.06 0.13 -0.04 1.90 2.12 1aabA3 ARG 69 HB3 0.03 -0.02 0.08 -0.04 1.80 1.85 1aabA3 ARG 69 HG2 0.04 0.18 0.06 -0.04 1.67 1.90 1aabA3 ARG 69 HG3 0.04 -0.05 -0.02 -0.04 1.67 1.60 1aabA3 ARG 69 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1aabA3 ARG 69 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 1aabA3 TYR 70 H 0.15 0.24 -0.59 -0.55 8.29 7.53 1aabA3 TYR 70 HA -0.04 0.15 0.65 -0.75 4.56 4.57 1aabA3 TYR 70 HB2 -0.00 -0.03 0.06 -0.04 3.06 3.05 1aabA3 TYR 70 HB3 -0.01 0.07 0.19 -0.04 2.98 3.19 1aabA3 TYR 70 HD2 -0.03 -0.11 -0.19 -0.04 7.15 6.78 1aabA3 TYR 70 HE2 -0.06 -0.12 0.00 -0.04 6.85 6.63 1aabA3 GLU 71 H 0.17 0.58 0.16 -0.55 8.60 8.95 1aabA3 GLU 71 HA 0.15 0.05 0.47 -0.75 4.29 4.20 1aabA3 GLU 71 HB2 0.06 0.01 0.23 -0.04 2.09 2.35 1aabA3 GLU 71 HB3 0.06 -0.01 0.04 -0.04 1.99 2.03 1aabA3 GLU 71 HG2 0.09 0.04 0.18 -0.04 2.34 2.62 1aabA3 GLU 71 HG3 0.04 -0.02 0.07 -0.04 2.34 2.39 1aabA3 ARG 72 H 0.05 0.36 -0.01 -0.55 8.46 8.31 1aabA3 ARG 72 HA 0.03 0.01 0.39 -0.75 4.34 4.01 1aabA3 ARG 72 HB2 0.02 0.08 0.07 -0.04 1.90 2.03 1aabA3 ARG 72 HB3 0.02 -0.03 0.03 -0.04 1.80 1.78 1aabA3 ARG 72 HG2 0.03 -0.07 0.21 -0.04 1.67 1.79 1aabA3 ARG 72 HG3 0.02 0.00 0.08 -0.04 1.67 1.74 1aabA3 ARG 72 HD2 0.02 -0.00 0.05 -0.04 3.22 3.24 1aabA3 ARG 72 HD3 0.02 -0.03 0.05 -0.04 3.22 3.22 1aabA3 GLU 73 H -0.01 0.17 -0.62 -0.55 8.60 7.60 1aabA3 GLU 73 HA -0.00 0.07 0.56 -0.75 4.29 4.17 1aabA3 GLU 73 HB2 -0.10 0.18 0.10 -0.04 2.09 2.23 1aabA3 GLU 73 HB3 -0.07 0.02 0.03 -0.04 1.99 1.92 1aabA3 GLU 73 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 1aabA3 GLU 73 HG3 -0.01 -0.10 -0.08 -0.04 2.34 2.11 1aabA3 MET 74 H -0.01 0.36 -0.17 -0.55 8.47 8.10 1aabA3 MET 74 HA -0.01 0.01 0.43 -0.75 4.52 4.20 1aabA3 MET 74 HB2 0.07 0.13 0.27 -0.04 2.15 2.58 1aabA3 MET 74 HB3 0.07 -0.06 0.02 -0.04 2.03 2.02 1aabA3 MET 74 HG2 -0.20 0.15 0.09 -0.04 2.63 2.63 1aabA3 MET 74 HG3 0.25 -0.09 -0.00 -0.04 2.56 2.68 1aabA3 MET 74 HE3 -0.60 0.01 0.01 -0.04 2.10 1.48 1aabA3 LYS 75 H 0.03 0.27 -0.44 -0.55 8.42 7.73 1aabA3 LYS 75 HA 0.04 0.04 0.45 -0.75 4.32 4.10 1aabA3 LYS 75 HB2 0.02 0.09 0.07 -0.04 1.87 2.01 1aabA3 LYS 75 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 1aabA3 LYS 75 HG2 0.03 -0.04 0.02 -0.04 1.46 1.43 1aabA3 LYS 75 HG3 0.03 0.09 0.04 -0.04 1.46 1.59 1aabA3 LYS 75 HD2 0.02 0.06 0.05 -0.04 1.69 1.78 1aabA3 LYS 75 HD3 0.02 -0.05 0.01 -0.04 1.68 1.63 1aabA3 LYS 75 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 1aabA3 LYS 75 HE3 0.03 0.03 -0.04 -0.04 2.99 2.97 1aabA3 THR 76 H 0.04 0.21 -0.24 -0.55 8.28 7.74 1aabA3 THR 76 HA 0.02 0.11 0.62 -0.75 4.39 4.39 1aabA3 THR 76 HB 0.02 -0.02 0.17 -0.04 4.32 4.45 1aabA3 THR 76 HG23 0.02 -0.04 -0.04 -0.04 1.22 1.11 1aabA3 TYR 77 H 0.12 0.15 -0.60 -0.55 8.29 7.41 1aabA3 TYR 77 HA -0.04 0.10 0.50 -0.75 4.56 4.37 1aabA3 TYR 77 HB2 -0.07 0.06 0.05 -0.04 3.06 3.06 1aabA3 TYR 77 HB3 -0.04 -0.01 0.25 -0.04 2.98 3.14 1aabA3 TYR 77 HD2 -0.04 0.04 0.01 -0.04 7.15 7.12 1aabA3 TYR 77 HE2 -0.03 0.05 -0.10 -0.04 6.85 6.72 1aabA3 ILE 78 H 0.01 0.06 0.07 -0.55 8.25 7.84 1aabA3 ILE 78 HA -0.20 -0.05 0.38 -0.75 4.18 3.56 1aabA3 ILE 78 HB -0.09 0.16 -0.31 -0.04 1.89 1.60 1aabA3 ILE 78 HG12 -0.03 -0.04 -0.04 -0.04 1.49 1.35 1aabA3 ILE 78 HG13 -0.03 -0.05 0.04 -0.04 1.21 1.13 1aabA3 ILE 78 HG23 -0.09 -0.01 -0.04 -0.04 0.93 0.76 1aabA3 ILE 78 HD13 0.03 -0.00 -0.16 -0.04 0.88 0.71 1aabA3 PRO 79 HA -0.36 0.12 0.31 -0.51 4.44 4.00 1aabA3 PRO 79 HB2 -0.11 0.07 -0.04 -0.04 2.28 2.16 1aabA3 PRO 79 HB3 -0.17 -0.00 0.07 -0.04 2.02 1.87 1aabA3 PRO 79 HG2 -0.07 -0.01 0.05 -0.04 2.03 1.96 1aabA3 PRO 79 HG3 -0.09 0.00 0.03 -0.04 2.03 1.94 1aabA3 PRO 79 HD2 -0.19 0.06 0.18 -0.04 3.68 3.68 1aabA3 PRO 79 HD3 -0.70 0.03 0.15 -0.04 3.65 3.09 1aabA3 PRO 80 HA -0.06 0.13 0.41 -0.51 4.44 4.40 1aabA3 PRO 80 HB2 -0.03 -0.09 0.14 -0.04 2.28 2.25 1aabA3 PRO 80 HB3 -0.04 0.04 0.12 -0.04 2.02 2.10 1aabA3 PRO 80 HG2 -0.04 0.07 -0.06 -0.04 2.03 1.96 1aabA3 PRO 80 HG3 -0.04 0.02 0.06 -0.04 2.03 2.03 1aabA3 PRO 80 HD2 -0.08 0.07 0.11 -0.04 3.68 3.74 1aabA3 PRO 80 HD3 -0.11 0.19 0.17 -0.04 3.65 3.87 1aabA3 LYS 81 H -0.03 0.09 0.07 -0.55 8.42 8.00 1aabA3 LYS 81 HA -0.02 -0.01 0.37 -0.75 4.32 3.90 1aabA3 LYS 81 HB2 -0.02 0.01 0.16 -0.04 1.87 1.98 1aabA3 LYS 81 HB3 -0.01 0.08 0.02 -0.04 1.79 1.83 1aabA3 LYS 81 HG2 -0.02 0.00 0.05 -0.04 1.46 1.45 1aabA3 LYS 81 HG3 -0.02 -0.05 0.12 -0.04 1.46 1.47 1aabA3 LYS 81 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.67 1aabA3 LYS 81 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1aabA3 LYS 81 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1aabA3 LYS 81 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1aabA3 GLY 82 H -0.03 0.23 0.30 -0.55 8.43 8.39 1aabA3 GLY 82 HA2 -0.01 0.04 0.30 -0.51 4.01 3.82 1aabA3 GLY 82 HA3 -0.01 -0.04 0.32 -0.51 4.01 3.77 1aabA3 GLU 83 H -0.01 0.01 -0.15 -0.55 8.60 7.91 1aabA3 GLU 83 HA -0.00 0.09 0.18 -0.75 4.29 3.80 1aabA3 GLU 83 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.07 1aabA3 GLU 83 HB3 -0.01 0.00 -0.00 -0.04 1.99 1.94 1aabA3 GLU 83 HG2 -0.00 0.02 0.02 -0.04 2.34 2.33 1aabA3 GLU 83 HG3 -0.00 0.02 0.02 -0.04 2.34 2.34