============================================================================= 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 4.327 0.746 4.633 -99.200 -91.000 PHE 17 1.000 -4.514 -1.578 -1.290 -99.200 -91.000 PHE 18 1.000 5.547 2.399 -1.582 -99.200 -91.000 HIS 26 0.900 12.383 -7.526 -2.089 -99.200 -91.000 HIS 30 0.900 15.681 -6.826 -2.774 -99.200 -91.000 PHE 37 1.000 5.260 -9.956 3.487 -99.200 -91.000 PHE 40 1.000 9.692 -5.769 0.432 -99.200 -91.000 TRP 48 1.040 3.725 4.771 3.431 -99.200 -91.000 TRP6 48 1.020 1.953 4.779 1.939 -99.200 -91.000 PHE 59 1.000 0.679 3.770 -3.486 -99.200 -91.000 TYR 70 0.840 -13.254 -6.309 5.096 -99.200 -91.000 TYR 77 0.840 -17.254 -14.952 6.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aabA4 GLY 1 HA2 -0.01 -0.05 0.15 -0.51 4.01 3.59 1aabA4 GLY 1 HA3 -0.01 -0.15 0.22 -0.51 4.01 3.56 1aabA4 LYS 2 H -0.01 -0.01 0.04 -0.55 8.42 7.90 1aabA4 LYS 2 HA -0.00 0.13 0.45 -0.75 4.32 4.15 1aabA4 LYS 2 HB2 -0.00 0.01 0.12 -0.04 1.87 1.95 1aabA4 LYS 2 HB3 -0.00 -0.09 0.23 -0.04 1.79 1.90 1aabA4 LYS 2 HG2 -0.00 0.04 0.02 -0.04 1.46 1.47 1aabA4 LYS 2 HG3 -0.00 -0.02 0.09 -0.04 1.46 1.48 1aabA4 LYS 2 HD2 0.00 0.01 0.05 -0.04 1.69 1.72 1aabA4 LYS 2 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 1aabA4 LYS 2 HE2 -0.00 -0.02 0.05 -0.04 2.99 2.98 1aabA4 LYS 2 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 1aabA4 GLY 3 H 0.00 0.03 0.15 -0.55 8.43 8.07 1aabA4 GLY 3 HA2 0.01 -0.06 0.32 -0.51 4.01 3.77 1aabA4 GLY 3 HA3 -0.01 0.09 0.47 -0.51 4.01 4.05 1aabA4 ASP 4 H -0.01 0.11 0.02 -0.55 8.40 7.98 1aabA4 ASP 4 HA -0.02 0.20 0.61 -0.75 4.63 4.67 1aabA4 ASP 4 HB2 0.05 -0.04 0.07 -0.04 2.71 2.75 1aabA4 ASP 4 HB3 0.03 0.01 0.14 -0.04 2.70 2.84 1aabA4 PRO 5 HA -0.08 0.07 0.39 -0.51 4.44 4.32 1aabA4 PRO 5 HB2 -0.07 0.04 -0.03 -0.04 2.28 2.18 1aabA4 PRO 5 HB3 -0.06 0.02 0.12 -0.04 2.02 2.06 1aabA4 PRO 5 HG2 -0.04 0.05 0.03 -0.04 2.03 2.03 1aabA4 PRO 5 HG3 -0.04 0.10 0.04 -0.04 2.03 2.10 1aabA4 PRO 5 HD2 -0.04 0.12 0.06 -0.04 3.68 3.79 1aabA4 PRO 5 HD3 -0.03 0.22 -0.05 -0.04 3.65 3.75 1aabA4 LYS 6 H -0.16 -0.03 -0.88 -0.55 8.42 6.80 1aabA4 LYS 6 HA -0.21 0.06 0.34 -0.75 4.32 3.75 1aabA4 LYS 6 HB2 -0.51 0.02 -0.06 -0.04 1.87 1.28 1aabA4 LYS 6 HB3 -0.25 0.03 0.07 -0.04 1.79 1.60 1aabA4 LYS 6 HG2 -0.09 -0.08 -0.02 -0.04 1.46 1.23 1aabA4 LYS 6 HG3 -0.03 0.01 0.01 -0.04 1.46 1.40 1aabA4 LYS 6 HD2 -0.08 0.04 -0.02 -0.04 1.69 1.59 1aabA4 LYS 6 HD3 -0.09 -0.04 -0.19 -0.04 1.68 1.32 1aabA4 LYS 6 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1aabA4 LYS 6 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1aabA4 LYS 7 H -0.34 0.34 -0.49 -0.55 8.42 7.37 1aabA4 LYS 7 HA -0.68 0.10 0.34 -0.75 4.32 3.33 1aabA4 LYS 7 HB2 -0.11 0.06 0.09 -0.04 1.87 1.88 1aabA4 LYS 7 HB3 -0.08 -0.08 0.04 -0.04 1.79 1.62 1aabA4 LYS 7 HG2 0.06 -0.03 -0.30 -0.04 1.46 1.15 1aabA4 LYS 7 HG3 0.16 0.09 -0.05 -0.04 1.46 1.62 1aabA4 LYS 7 HD2 0.12 0.01 -0.08 -0.04 1.69 1.70 1aabA4 LYS 7 HD3 0.07 -0.07 -0.08 -0.04 1.68 1.56 1aabA4 LYS 7 HE2 0.12 -0.09 -0.06 -0.04 2.99 2.92 1aabA4 LYS 7 HE3 0.22 0.02 -0.08 -0.04 2.99 3.11 1aabA4 PRO 8 HA -0.11 0.09 0.36 -0.51 4.44 4.26 1aabA4 PRO 8 HB2 -0.28 -0.04 0.18 -0.04 2.28 2.10 1aabA4 PRO 8 HB3 -0.12 0.03 0.06 -0.04 2.02 1.95 1aabA4 PRO 8 HG2 -0.35 0.03 0.15 -0.04 2.03 1.82 1aabA4 PRO 8 HG3 -0.08 0.04 -0.02 -0.04 2.03 1.93 1aabA4 PRO 8 HD2 -0.01 0.03 0.16 -0.04 3.68 3.82 1aabA4 PRO 8 HD3 -0.16 0.28 0.25 -0.04 3.65 3.99 1aabA4 ARG 9 H -0.04 0.40 0.25 -0.55 8.46 8.52 1aabA4 ARG 9 HA 0.19 0.02 0.50 -0.75 4.34 4.30 1aabA4 ARG 9 HB2 0.00 0.08 0.10 -0.04 1.90 2.04 1aabA4 ARG 9 HB3 -0.01 -0.02 0.22 -0.04 1.80 1.96 1aabA4 ARG 9 HG2 0.05 -0.01 -0.04 -0.04 1.67 1.63 1aabA4 ARG 9 HG3 -0.01 -0.05 0.00 -0.04 1.67 1.56 1aabA4 ARG 9 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 1aabA4 ARG 9 HD3 0.01 0.13 -0.44 -0.04 3.22 2.88 1aabA4 GLY 10 H 0.43 0.34 0.16 -0.55 8.43 8.80 1aabA4 GLY 10 HA2 0.10 0.14 0.65 -0.51 4.01 4.39 1aabA4 GLY 10 HA3 0.23 -0.01 0.21 -0.51 4.01 3.93 1aabA4 LYS 11 H 0.30 0.10 0.04 -0.55 8.42 8.31 1aabA4 LYS 11 HA 0.22 -0.03 0.32 -0.75 4.32 4.08 1aabA4 LYS 11 HB2 0.00 0.03 0.00 -0.04 1.87 1.87 1aabA4 LYS 11 HB3 0.05 -0.03 -0.12 -0.04 1.79 1.65 1aabA4 LYS 11 HG2 -0.63 0.04 0.03 -0.04 1.46 0.86 1aabA4 LYS 11 HG3 -0.42 -0.05 0.08 -0.04 1.46 1.03 1aabA4 LYS 11 HD2 -0.17 -0.02 -0.33 -0.04 1.69 1.13 1aabA4 LYS 11 HD3 -0.20 -0.01 -0.11 -0.04 1.68 1.32 1aabA4 LYS 11 HE2 -0.83 0.04 -0.02 -0.04 2.99 2.14 1aabA4 LYS 11 HE3 -0.59 0.02 -0.03 -0.04 2.99 2.34 1aabA4 MET 12 H 0.32 0.19 0.20 -0.55 8.47 8.63 1aabA4 MET 12 HA 0.00 0.12 0.60 -0.75 4.52 4.49 1aabA4 MET 12 HB2 -0.15 0.23 -0.26 -0.04 2.15 1.93 1aabA4 MET 12 HB3 -0.19 -0.03 -0.10 -0.04 2.03 1.66 1aabA4 MET 12 HG2 -0.08 -0.25 0.09 -0.04 2.63 2.35 1aabA4 MET 12 HG3 -0.09 0.11 0.07 -0.04 2.56 2.61 1aabA4 MET 12 HE3 -0.43 0.00 -0.32 -0.04 2.10 1.31 1aabA4 SER 13 H 0.00 0.15 0.12 -0.55 8.46 8.19 1aabA4 SER 13 HA 0.08 0.13 0.44 -0.75 4.49 4.38 1aabA4 SER 13 HB2 -0.04 -0.08 0.17 -0.04 3.95 3.95 1aabA4 SER 13 HB3 0.04 -0.05 0.13 -0.04 3.93 4.00 1aabA4 SER 14 H 0.14 0.21 0.22 -0.55 8.46 8.48 1aabA4 SER 14 HA 0.21 0.18 0.43 -0.75 4.49 4.55 1aabA4 SER 14 HB2 0.47 0.03 -0.19 -0.04 3.95 4.23 1aabA4 SER 14 HB3 0.21 0.07 0.15 -0.04 3.93 4.32 1aabA4 TYR 15 H -0.03 0.05 -0.27 -0.55 8.29 7.49 1aabA4 TYR 15 HA -3.04 0.17 0.50 -0.75 4.56 1.43 1aabA4 TYR 15 HB2 -0.83 0.08 0.03 -0.04 3.06 2.30 1aabA4 TYR 15 HB3 -0.40 -0.06 0.07 -0.04 2.98 2.55 1aabA4 TYR 15 HD2 -1.16 0.02 -0.04 -0.04 7.15 5.93 1aabA4 TYR 15 HE2 -0.15 0.07 -0.26 -0.04 6.85 6.47 1aabA4 ALA 16 H -0.31 0.03 -0.18 -0.55 8.40 7.40 1aabA4 ALA 16 HA -0.68 0.03 0.38 -0.75 4.34 3.30 1aabA4 ALA 16 HB3 -0.18 0.06 0.07 -0.04 1.41 1.32 1aabA4 PHE 17 H -0.01 0.45 -0.64 -0.55 8.34 7.59 1aabA4 PHE 17 HA -0.03 0.06 0.36 -0.75 4.62 4.25 1aabA4 PHE 17 HB2 0.04 0.07 0.12 -0.04 3.15 3.34 1aabA4 PHE 17 HB3 0.28 0.01 -0.03 -0.04 3.06 3.27 1aabA4 PHE 17 HD2 0.09 0.09 -0.13 -0.04 7.28 7.28 1aabA4 PHE 17 HE2 0.05 -0.06 -0.04 -0.04 7.38 7.29 1aabA4 PHE 17 HZ 0.05 0.05 -0.13 -0.04 7.32 7.25 1aabA4 PHE 18 H -0.24 0.36 -0.33 -0.55 8.34 7.57 1aabA4 PHE 18 HA -0.21 0.09 0.48 -0.75 4.62 4.23 1aabA4 PHE 18 HB2 -1.36 -0.01 0.09 -0.04 3.15 1.83 1aabA4 PHE 18 HB3 -0.85 0.11 0.17 -0.04 3.06 2.45 1aabA4 PHE 18 HD2 -0.30 -0.01 -0.21 -0.04 7.28 6.72 1aabA4 PHE 18 HE2 0.10 -0.01 -0.04 -0.04 7.38 7.39 1aabA4 PHE 18 HZ 0.09 0.04 -0.11 -0.04 7.32 7.31 1aabA4 VAL 19 H -0.31 0.33 -0.52 -0.55 8.24 7.19 1aabA4 VAL 19 HA -0.25 0.08 0.63 -0.75 4.13 3.84 1aabA4 VAL 19 HB -0.34 0.15 0.18 -0.04 2.12 2.06 1aabA4 VAL 19 HG13 -0.15 -0.02 -0.13 -0.04 0.97 0.62 1aabA4 VAL 19 HG23 -0.79 0.01 -0.13 -0.04 0.95 -0.01 1aabA4 GLN 20 H -0.15 0.69 0.08 -0.55 8.47 8.54 1aabA4 GLN 20 HA -0.01 0.01 0.44 -0.75 4.36 4.04 1aabA4 GLN 20 HB2 -0.06 0.02 0.06 -0.04 2.15 2.13 1aabA4 GLN 20 HB3 -0.09 0.00 0.11 -0.04 2.02 2.00 1aabA4 GLN 20 HG2 -0.16 0.09 0.20 -0.04 2.40 2.48 1aabA4 GLN 20 HG3 -0.06 0.08 -0.14 -0.04 2.39 2.23 1aabA4 GLN 20 HE21 -0.09 0.02 -0.03 -0.04 6.97 6.83 1aabA4 GLN 20 HE22 -0.42 0.03 -0.04 -0.04 7.69 7.22 1aabA4 THR 21 H -0.11 0.15 -0.88 -0.55 8.28 6.89 1aabA4 THR 21 HA -0.00 0.12 0.50 -0.75 4.39 4.25 1aabA4 THR 21 HB -0.12 0.08 0.05 -0.04 4.32 4.29 1aabA4 THR 21 HG23 0.10 -0.01 -0.05 -0.04 1.22 1.21 1aabA4 SER 22 H -0.25 0.21 -0.32 -0.55 8.46 7.55 1aabA4 SER 22 HA -0.13 0.13 0.52 -0.75 4.49 4.26 1aabA4 SER 22 HB2 -0.22 -0.01 0.19 -0.04 3.95 3.87 1aabA4 SER 22 HB3 -0.09 -0.08 0.06 -0.04 3.93 3.77 1aabA4 ARG 23 H -0.01 0.50 -0.31 -0.55 8.46 8.09 1aabA4 ARG 23 HA -0.17 -0.03 0.51 -0.75 4.34 3.89 1aabA4 ARG 23 HB2 0.03 0.07 0.07 -0.04 1.90 2.03 1aabA4 ARG 23 HB3 -0.04 0.19 0.07 -0.04 1.80 1.98 1aabA4 ARG 23 HG2 -0.16 0.06 -0.05 -0.04 1.67 1.47 1aabA4 ARG 23 HG3 -0.66 -0.11 0.07 -0.04 1.67 0.93 1aabA4 ARG 23 HD2 -0.46 -0.12 -0.03 -0.04 3.22 2.57 1aabA4 ARG 23 HD3 0.07 0.04 -0.02 -0.04 3.22 3.28 1aabA4 GLU 24 H -0.02 0.36 -0.41 -0.55 8.60 7.98 1aabA4 GLU 24 HA -0.02 0.07 0.45 -0.75 4.29 4.04 1aabA4 GLU 24 HB2 -0.01 0.14 0.08 -0.04 2.09 2.26 1aabA4 GLU 24 HB3 -0.00 -0.02 0.16 -0.04 1.99 2.09 1aabA4 GLU 24 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.27 1aabA4 GLU 24 HG3 -0.02 0.15 0.08 -0.04 2.34 2.51 1aabA4 GLU 25 H 0.01 -0.11 -1.36 -0.55 8.60 6.59 1aabA4 GLU 25 HA 0.01 0.16 0.68 -0.75 4.29 4.40 1aabA4 GLU 25 HB2 0.02 0.01 0.02 -0.04 2.09 2.09 1aabA4 GLU 25 HB3 0.00 0.08 -0.11 -0.04 1.99 1.92 1aabA4 GLU 25 HG2 0.05 0.13 -0.17 -0.04 2.34 2.31 1aabA4 GLU 25 HG3 0.04 -0.05 -0.17 -0.04 2.34 2.12 1aabA4 HIS 26 H 0.06 0.09 0.08 -0.55 8.41 8.10 1aabA4 HIS 26 HA -0.07 0.16 0.65 -0.75 4.63 4.62 1aabA4 HIS 26 HB2 -0.05 0.01 0.07 -0.04 3.26 3.25 1aabA4 HIS 26 HB3 -0.14 0.09 0.23 -0.04 3.20 3.33 1aabA4 HIS 26 HD2 -0.45 0.09 -0.22 -0.04 6.97 6.35 1aabA4 HIS 26 HE1 -0.02 -0.05 -0.01 -0.04 7.75 7.63 1aabA4 LYS 27 H 0.02 0.48 0.12 -0.55 8.42 8.48 1aabA4 LYS 27 HA -0.09 0.03 0.34 -0.75 4.32 3.85 1aabA4 LYS 27 HB2 -0.02 0.01 0.10 -0.04 1.87 1.91 1aabA4 LYS 27 HB3 -0.02 0.02 0.13 -0.04 1.79 1.87 1aabA4 LYS 27 HG2 -0.02 -0.05 -0.11 -0.04 1.46 1.24 1aabA4 LYS 27 HG3 -0.02 0.02 -0.35 -0.04 1.46 1.07 1aabA4 LYS 27 HD2 -0.04 0.05 -0.06 -0.04 1.69 1.60 1aabA4 LYS 27 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.57 1aabA4 LYS 27 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.88 1aabA4 LYS 27 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1aabA4 LYS 28 H -0.03 0.04 -1.48 -0.55 8.42 6.39 1aabA4 LYS 28 HA -0.02 0.11 0.46 -0.75 4.32 4.12 1aabA4 LYS 28 HB2 -0.00 -0.02 -0.15 -0.04 1.87 1.66 1aabA4 LYS 28 HB3 0.01 0.10 -0.10 -0.04 1.79 1.75 1aabA4 LYS 28 HG2 -0.00 -0.02 0.09 -0.04 1.46 1.49 1aabA4 LYS 28 HG3 -0.00 -0.01 0.00 -0.04 1.46 1.41 1aabA4 LYS 28 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1aabA4 LYS 28 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 1aabA4 LYS 28 HE2 0.01 0.06 0.03 -0.04 2.99 3.05 1aabA4 LYS 28 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94 1aabA4 LYS 29 H -0.03 0.51 -0.24 -0.55 8.42 8.10 1aabA4 LYS 29 HA -0.04 0.10 0.48 -0.75 4.32 4.10 1aabA4 LYS 29 HB2 -0.05 -0.05 0.20 -0.04 1.87 1.93 1aabA4 LYS 29 HB3 -0.00 0.12 -0.12 -0.04 1.79 1.75 1aabA4 LYS 29 HG2 0.11 0.05 -0.02 -0.04 1.46 1.56 1aabA4 LYS 29 HG3 0.10 -0.06 0.05 -0.04 1.46 1.51 1aabA4 LYS 29 HD2 0.03 -0.03 0.00 -0.04 1.69 1.65 1aabA4 LYS 29 HD3 0.03 0.04 -0.08 -0.04 1.68 1.63 1aabA4 LYS 29 HE2 0.12 -0.05 0.00 -0.04 2.99 3.02 1aabA4 LYS 29 HE3 0.06 -0.01 -0.01 -0.04 2.99 3.00 1aabA4 HIS 30 H -0.08 0.20 -0.17 -0.55 8.41 7.82 1aabA4 HIS 30 HA -0.15 0.12 0.71 -0.75 4.63 4.55 1aabA4 HIS 30 HB2 -1.19 0.11 -0.03 -0.04 3.26 2.11 1aabA4 HIS 30 HB3 -0.38 -0.21 0.14 -0.04 3.20 2.72 1aabA4 HIS 30 HD2 -0.29 -0.00 -0.33 -0.04 6.97 6.30 1aabA4 HIS 30 HE1 0.15 -0.02 0.02 -0.04 7.75 7.85 1aabA4 PRO 31 HA -0.02 0.17 0.51 -0.51 4.44 4.58 1aabA4 PRO 31 HB2 -0.02 0.06 -0.06 -0.04 2.28 2.22 1aabA4 PRO 31 HB3 -0.03 0.09 0.06 -0.04 2.02 2.10 1aabA4 PRO 31 HG2 -0.05 0.04 0.03 -0.04 2.03 2.01 1aabA4 PRO 31 HG3 -0.04 0.11 -0.01 -0.04 2.03 2.05 1aabA4 PRO 31 HD2 -0.11 0.11 0.03 -0.04 3.68 3.67 1aabA4 PRO 31 HD3 -0.08 0.11 -0.25 -0.04 3.65 3.38 1aabA4 ASP 32 H -0.04 0.13 -0.07 -0.55 8.40 7.88 1aabA4 ASP 32 HA -0.00 0.17 0.47 -0.75 4.63 4.52 1aabA4 ASP 32 HB2 -0.02 -0.02 -0.01 -0.04 2.71 2.63 1aabA4 ASP 32 HB3 -0.00 0.05 0.03 -0.04 2.70 2.73 1aabA4 ALA 33 H 0.03 0.01 -0.31 -0.55 8.40 7.59 1aabA4 ALA 33 HA 0.08 0.11 0.38 -0.75 4.34 4.15 1aabA4 ALA 33 HB3 0.24 0.01 0.06 -0.04 1.41 1.67 1aabA4 SER 34 H 0.05 0.26 -0.40 -0.55 8.46 7.83 1aabA4 SER 34 HA 0.01 0.08 0.26 -0.75 4.49 4.09 1aabA4 SER 34 HB2 0.02 0.05 -0.07 -0.04 3.95 3.91 1aabA4 SER 34 HB3 0.02 -0.02 0.05 -0.04 3.93 3.94 1aabA4 VAL 35 H 0.03 -0.14 -1.33 -0.55 8.24 6.25 1aabA4 VAL 35 HA -0.18 -0.20 0.32 -0.75 4.13 3.32 1aabA4 VAL 35 HB -0.21 0.28 -0.05 -0.04 2.12 2.10 1aabA4 VAL 35 HG13 -0.90 -0.05 0.03 -0.04 0.97 0.01 1aabA4 VAL 35 HG23 -0.65 -0.00 -0.09 -0.04 0.95 0.17 1aabA4 ASN 36 H 0.01 0.08 0.07 -0.55 8.53 8.14 1aabA4 ASN 36 HA 0.11 0.33 0.54 -0.75 4.76 4.99 1aabA4 ASN 36 HB2 0.06 -0.23 0.05 -0.04 2.88 2.71 1aabA4 ASN 36 HB3 0.06 0.11 0.14 -0.04 2.79 3.06 1aabA4 ASN 36 HD21 0.04 -0.25 0.06 -0.04 7.03 6.85 1aabA4 ASN 36 HD22 0.04 0.24 0.06 -0.04 7.74 8.04 1aabA4 PHE 37 H -0.14 0.04 -0.59 -0.55 8.34 7.10 1aabA4 PHE 37 HA 0.07 -0.14 0.31 -0.75 4.62 4.11 1aabA4 PHE 37 HB2 -0.00 0.20 -0.37 -0.04 3.15 2.93 1aabA4 PHE 37 HB3 -0.00 0.02 0.18 -0.04 3.06 3.21 1aabA4 PHE 37 HD2 -0.02 0.07 -0.02 -0.04 7.28 7.26 1aabA4 PHE 37 HE2 -0.06 0.04 0.00 -0.04 7.38 7.32 1aabA4 PHE 37 HZ -0.07 0.03 -0.01 -0.04 7.32 7.23 1aabA4 SER 38 H 0.07 -0.24 -0.85 -0.55 8.46 6.90 1aabA4 SER 38 HA 0.06 0.20 0.68 -0.75 4.49 4.68 1aabA4 SER 38 HB2 0.07 0.17 -0.09 -0.04 3.95 4.07 1aabA4 SER 38 HB3 0.06 -0.02 -0.06 -0.04 3.93 3.86 1aabA4 GLU 39 H 0.05 -0.46 0.08 -0.55 8.60 7.72 1aabA4 GLU 39 HA 0.03 0.28 0.69 -0.75 4.29 4.54 1aabA4 GLU 39 HB2 0.06 -0.14 0.04 -0.04 2.09 2.00 1aabA4 GLU 39 HB3 0.06 0.08 0.03 -0.04 1.99 2.13 1aabA4 GLU 39 HG2 0.04 0.01 -0.56 -0.04 2.34 1.80 1aabA4 GLU 39 HG3 0.04 0.07 -0.06 -0.04 2.34 2.35 1aabA4 PHE 40 H 0.06 -0.30 0.15 -0.55 8.34 7.71 1aabA4 PHE 40 HA -0.13 0.27 0.64 -0.75 4.62 4.65 1aabA4 PHE 40 HB2 -0.33 0.02 0.13 -0.04 3.15 2.93 1aabA4 PHE 40 HB3 -0.43 -0.11 0.16 -0.04 3.06 2.64 1aabA4 PHE 40 HD2 -0.54 0.01 -0.02 -0.04 7.28 6.69 1aabA4 PHE 40 HE2 -0.39 0.09 -0.07 -0.04 7.38 6.97 1aabA4 PHE 40 HZ -0.29 0.10 -0.38 -0.04 7.32 6.71 1aabA4 SER 41 H -0.09 0.07 -0.03 -0.55 8.46 7.86 1aabA4 SER 41 HA -0.37 0.06 0.35 -0.75 4.49 3.78 1aabA4 SER 41 HB2 0.05 0.06 -0.06 -0.04 3.95 3.96 1aabA4 SER 41 HB3 -0.05 0.06 0.03 -0.04 3.93 3.94 1aabA4 LYS 42 H -0.07 -0.06 -1.13 -0.55 8.42 6.61 1aabA4 LYS 42 HA -0.02 0.09 0.29 -0.75 4.32 3.93 1aabA4 LYS 42 HB2 -0.00 -0.04 -0.16 -0.04 1.87 1.63 1aabA4 LYS 42 HB3 -0.01 0.18 -0.08 -0.04 1.79 1.84 1aabA4 LYS 42 HG2 -0.01 -0.00 -0.06 -0.04 1.46 1.35 1aabA4 LYS 42 HG3 -0.00 -0.00 -0.02 -0.04 1.46 1.40 1aabA4 LYS 42 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 1aabA4 LYS 42 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 1aabA4 LYS 42 HE2 0.01 0.00 -0.02 -0.04 2.99 2.95 1aabA4 LYS 42 HE3 0.02 -0.02 0.05 -0.04 2.99 3.00 1aabA4 LYS 43 H -0.15 0.41 -0.25 -0.55 8.42 7.87 1aabA4 LYS 43 HA -0.02 0.13 0.50 -0.75 4.32 4.17 1aabA4 LYS 43 HB2 -0.19 0.08 0.21 -0.04 1.87 1.92 1aabA4 LYS 43 HB3 -0.03 0.02 -0.04 -0.04 1.79 1.70 1aabA4 LYS 43 HG2 0.04 0.03 0.01 -0.04 1.46 1.50 1aabA4 LYS 43 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 1aabA4 LYS 43 HD2 0.15 -0.04 0.09 -0.04 1.69 1.85 1aabA4 LYS 43 HD3 0.17 0.01 0.02 -0.04 1.68 1.84 1aabA4 LYS 43 HE2 0.11 0.02 0.02 -0.04 2.99 3.11 1aabA4 LYS 43 HE3 0.20 -0.01 0.01 -0.04 2.99 3.16 1aabA4 CYS 44 H -0.41 0.33 -0.02 -0.55 8.50 7.86 1aabA4 CYS 44 HA 0.12 0.11 0.29 -0.75 4.58 4.35 1aabA4 CYS 44 HB2 -0.09 -0.01 -0.01 -0.04 2.97 2.82 1aabA4 CYS 44 HB3 0.11 0.06 -0.02 -0.04 2.97 3.07 1aabA4 SER 45 H 0.04 0.51 -0.51 -0.55 8.46 7.95 1aabA4 SER 45 HA -0.43 -0.04 0.43 -0.75 4.49 3.70 1aabA4 SER 45 HB2 -0.10 -0.03 0.05 -0.04 3.95 3.83 1aabA4 SER 45 HB3 -0.05 0.18 0.10 -0.04 3.93 4.12 1aabA4 GLU 46 H -0.02 0.42 -0.25 -0.55 8.60 8.21 1aabA4 GLU 46 HA -0.03 0.02 0.44 -0.75 4.29 3.96 1aabA4 GLU 46 HB2 -0.01 0.10 0.18 -0.04 2.09 2.32 1aabA4 GLU 46 HB3 0.00 0.07 0.06 -0.04 1.99 2.08 1aabA4 GLU 46 HG2 -0.01 -0.01 0.12 -0.04 2.34 2.41 1aabA4 GLU 46 HG3 -0.02 -0.03 0.08 -0.04 2.34 2.33 1aabA4 ARG 47 H 0.05 0.13 -1.19 -0.55 8.46 6.89 1aabA4 ARG 47 HA 0.05 0.13 0.74 -0.75 4.34 4.51 1aabA4 ARG 47 HB2 0.13 0.10 -0.08 -0.04 1.90 2.01 1aabA4 ARG 47 HB3 0.39 0.03 0.01 -0.04 1.80 2.19 1aabA4 ARG 47 HG2 0.32 -0.03 0.06 -0.04 1.67 1.98 1aabA4 ARG 47 HG3 0.13 0.02 0.05 -0.04 1.67 1.82 1aabA4 ARG 47 HD2 0.11 -0.01 -0.08 -0.04 3.22 3.21 1aabA4 ARG 47 HD3 0.19 -0.04 -0.06 -0.04 3.22 3.27 1aabA4 TRP 48 H 0.03 0.25 -0.07 -0.55 7.97 7.63 1aabA4 TRP 48 HA -0.81 0.12 0.78 -0.75 4.62 3.95 1aabA4 TRP 48 HB2 -0.96 0.01 0.02 -0.04 3.23 2.25 1aabA4 TRP 48 HB3 -0.41 0.07 0.26 -0.04 3.23 3.11 1aabA4 TRP 48 HD1 -0.56 0.02 0.04 -0.04 7.22 6.68 1aabA4 TRP 48 HE1 -0.19 -0.01 -0.06 -0.04 10.20 9.90 1aabA4 TRP 48 HE3 -1.09 0.06 0.01 -0.04 7.59 6.53 1aabA4 TRP 48 HZ2 0.05 -0.06 -0.17 -0.04 7.44 7.22 1aabA4 TRP 48 HZ3 -0.59 0.01 -0.01 -0.04 7.13 6.49 1aabA4 TRP 48 HH2 0.11 -0.01 -0.25 -0.04 7.19 7.00 1aabA4 LYS 49 H 0.05 0.51 0.26 -0.55 8.42 8.67 1aabA4 LYS 49 HA -0.41 -0.01 0.32 -0.75 4.32 3.47 1aabA4 LYS 49 HB2 -0.08 0.08 0.06 -0.04 1.87 1.88 1aabA4 LYS 49 HB3 -0.10 0.01 0.02 -0.04 1.79 1.68 1aabA4 LYS 49 HG2 0.02 -0.06 0.06 -0.04 1.46 1.44 1aabA4 LYS 49 HG3 -0.03 0.04 0.10 -0.04 1.46 1.54 1aabA4 LYS 49 HD2 -0.06 0.02 -0.04 -0.04 1.69 1.58 1aabA4 LYS 49 HD3 -0.05 0.01 0.00 -0.04 1.68 1.60 1aabA4 LYS 49 HE2 -0.03 -0.03 -0.00 -0.04 2.99 2.89 1aabA4 LYS 49 HE3 -0.11 -0.03 -0.01 -0.04 2.99 2.79 1aabA4 THR 50 H -0.15 -0.03 -0.99 -0.55 8.28 6.56 1aabA4 THR 50 HA -0.10 0.06 0.47 -0.75 4.39 4.06 1aabA4 THR 50 HB -0.05 0.03 -0.02 -0.04 4.32 4.23 1aabA4 THR 50 HG23 -0.06 -0.04 -0.39 -0.04 1.22 0.69 1aabA4 MET 51 H -0.23 0.22 -0.25 -0.55 8.47 7.66 1aabA4 MET 51 HA -0.09 0.02 0.38 -0.75 4.52 4.07 1aabA4 MET 51 HB2 -0.37 0.08 0.03 -0.04 2.15 1.85 1aabA4 MET 51 HB3 -0.12 -0.21 0.18 -0.04 2.03 1.84 1aabA4 MET 51 HG2 -0.04 -0.02 0.08 -0.04 2.63 2.60 1aabA4 MET 51 HG3 -0.21 0.17 0.20 -0.04 2.56 2.68 1aabA4 MET 51 HE3 -0.16 -0.03 -0.01 -0.04 2.10 1.86 1aabA4 SER 52 H -0.10 0.04 0.20 -0.55 8.46 8.06 1aabA4 SER 52 HA -0.12 0.29 0.77 -0.75 4.49 4.67 1aabA4 SER 52 HB2 -0.05 -0.07 0.20 -0.04 3.95 3.99 1aabA4 SER 52 HB3 -0.06 -0.06 0.12 -0.04 3.93 3.89 1aabA4 ALA 53 H -0.11 0.29 0.15 -0.55 8.40 8.18 1aabA4 ALA 53 HA -0.16 0.08 0.27 -0.75 4.34 3.77 1aabA4 ALA 53 HB3 -0.07 0.04 0.05 -0.04 1.41 1.39 1aabA4 LYS 54 H -0.06 0.00 -0.71 -0.55 8.42 7.09 1aabA4 LYS 54 HA -0.03 0.13 0.43 -0.75 4.32 4.10 1aabA4 LYS 54 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.84 1aabA4 LYS 54 HB3 -0.02 0.07 0.03 -0.04 1.79 1.83 1aabA4 LYS 54 HG2 -0.03 0.05 -0.01 -0.04 1.46 1.44 1aabA4 LYS 54 HG3 -0.04 -0.10 0.02 -0.04 1.46 1.30 1aabA4 LYS 54 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 1aabA4 LYS 54 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 1aabA4 LYS 54 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1aabA4 LYS 54 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 1aabA4 GLU 55 H -0.04 0.18 0.03 -0.55 8.60 8.22 1aabA4 GLU 55 HA 0.03 0.10 0.50 -0.75 4.29 4.17 1aabA4 GLU 55 HB2 -0.01 0.04 0.17 -0.04 2.09 2.24 1aabA4 GLU 55 HB3 0.14 0.06 0.10 -0.04 1.99 2.25 1aabA4 GLU 55 HG2 0.02 0.03 0.08 -0.04 2.34 2.43 1aabA4 GLU 55 HG3 -0.02 -0.09 0.20 -0.04 2.34 2.39 1aabA4 LYS 56 H -0.13 0.60 -0.16 -0.55 8.42 8.19 1aabA4 LYS 56 HA 0.12 0.05 0.38 -0.75 4.32 4.11 1aabA4 LYS 56 HB2 -0.34 0.02 -0.11 -0.04 1.87 1.40 1aabA4 LYS 56 HB3 -0.52 -0.05 -0.01 -0.04 1.79 1.17 1aabA4 LYS 56 HG2 -1.93 -0.04 -0.08 -0.04 1.46 -0.63 1aabA4 LYS 56 HG3 -0.64 -0.01 -0.17 -0.04 1.46 0.61 1aabA4 LYS 56 HD2 -1.06 -0.08 -0.16 -0.04 1.69 0.35 1aabA4 LYS 56 HD3 -2.17 0.01 -0.29 -0.04 1.68 -0.81 1aabA4 LYS 56 HE2 -0.53 0.08 -0.20 -0.04 2.99 2.30 1aabA4 LYS 56 HE3 -0.53 0.04 -0.51 -0.04 2.99 1.94 1aabA4 GLY 57 H -0.00 0.09 -1.40 -0.55 8.43 6.57 1aabA4 GLY 57 HA2 0.02 0.01 0.53 -0.51 4.01 4.06 1aabA4 GLY 57 HA3 -0.00 0.14 0.37 -0.51 4.01 4.01 1aabA4 LYS 58 H 0.01 0.47 -0.01 -0.55 8.42 8.34 1aabA4 LYS 58 HA -0.05 0.10 0.55 -0.75 4.32 4.16 1aabA4 LYS 58 HB2 -0.08 0.01 0.13 -0.04 1.87 1.88 1aabA4 LYS 58 HB3 -0.09 0.13 0.24 -0.04 1.79 2.03 1aabA4 LYS 58 HG2 -0.24 -0.05 -0.05 -0.04 1.46 1.08 1aabA4 LYS 58 HG3 -0.19 0.01 0.01 -0.04 1.46 1.25 1aabA4 LYS 58 HD2 -0.76 0.06 -0.14 -0.04 1.69 0.81 1aabA4 LYS 58 HD3 -1.04 -0.03 -0.17 -0.04 1.68 0.39 1aabA4 LYS 58 HE2 -0.14 0.00 0.08 -0.04 2.99 2.90 1aabA4 LYS 58 HE3 -0.43 -0.02 -0.01 -0.04 2.99 2.50 1aabA4 PHE 59 H 0.19 0.26 -0.44 -0.55 8.34 7.80 1aabA4 PHE 59 HA 0.07 0.11 0.51 -0.75 4.62 4.55 1aabA4 PHE 59 HB2 0.40 0.03 0.11 -0.04 3.15 3.65 1aabA4 PHE 59 HB3 0.49 0.09 0.03 -0.04 3.06 3.63 1aabA4 PHE 59 HD2 0.27 0.01 -0.08 -0.04 7.28 7.44 1aabA4 PHE 59 HE2 0.31 0.03 -0.07 -0.04 7.38 7.60 1aabA4 PHE 59 HZ 0.30 0.04 -0.02 -0.04 7.32 7.59 1aabA4 GLU 60 H 0.20 0.30 -0.39 -0.55 8.60 8.16 1aabA4 GLU 60 HA 0.15 -0.04 0.54 -0.75 4.29 4.18 1aabA4 GLU 60 HB2 0.08 0.15 0.30 -0.04 2.09 2.58 1aabA4 GLU 60 HB3 0.06 -0.02 0.03 -0.04 1.99 2.01 1aabA4 GLU 60 HG2 0.25 -0.07 0.07 -0.04 2.34 2.55 1aabA4 GLU 60 HG3 0.08 0.02 0.02 -0.04 2.34 2.42 1aabA4 ASP 61 H 0.02 0.22 -0.60 -0.55 8.40 7.49 1aabA4 ASP 61 HA -0.02 0.06 0.47 -0.75 4.63 4.39 1aabA4 ASP 61 HB2 -0.03 0.16 0.19 -0.04 2.71 2.99 1aabA4 ASP 61 HB3 -0.06 0.16 0.07 -0.04 2.70 2.83 1aabA4 MET 62 H -0.12 0.25 -0.44 -0.55 8.47 7.62 1aabA4 MET 62 HA -0.20 0.09 0.59 -0.75 4.52 4.25 1aabA4 MET 62 HB2 -0.52 0.13 0.22 -0.04 2.15 1.94 1aabA4 MET 62 HB3 -1.05 -0.00 -0.01 -0.04 2.03 0.92 1aabA4 MET 62 HG2 -0.14 -0.02 0.03 -0.04 2.63 2.45 1aabA4 MET 62 HG3 -0.18 0.21 0.11 -0.04 2.56 2.66 1aabA4 MET 62 HE3 0.14 -0.00 -0.03 -0.04 2.10 2.16 1aabA4 ALA 63 H -0.34 0.51 0.01 -0.55 8.40 8.03 1aabA4 ALA 63 HA -0.08 0.02 0.44 -0.75 4.34 3.96 1aabA4 ALA 63 HB3 0.06 0.03 0.09 -0.04 1.41 1.54 1aabA4 LYS 64 H -0.08 0.19 -0.87 -0.55 8.42 7.11 1aabA4 LYS 64 HA 0.01 0.06 0.59 -0.75 4.32 4.23 1aabA4 LYS 64 HB2 0.00 0.09 0.12 -0.04 1.87 2.04 1aabA4 LYS 64 HB3 -0.02 0.10 0.17 -0.04 1.79 2.00 1aabA4 LYS 64 HG2 0.00 -0.00 -0.18 -0.04 1.46 1.24 1aabA4 LYS 64 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 1aabA4 LYS 64 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1aabA4 LYS 64 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1aabA4 LYS 64 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1aabA4 LYS 64 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1aabA4 ALA 65 H -0.06 0.49 -0.03 -0.55 8.40 8.26 1aabA4 ALA 65 HA 0.01 0.04 0.51 -0.75 4.34 4.15 1aabA4 ALA 65 HB3 -0.02 0.02 0.17 -0.04 1.41 1.53 1aabA4 ASP 66 H -0.00 0.58 -0.25 -0.55 8.40 8.18 1aabA4 ASP 66 HA 0.11 0.09 0.45 -0.75 4.63 4.52 1aabA4 ASP 66 HB2 0.20 0.13 0.02 -0.04 2.71 3.02 1aabA4 ASP 66 HB3 0.18 0.01 0.00 -0.04 2.70 2.85 1aabA4 LYS 67 H 0.05 0.28 -0.47 -0.55 8.42 7.73 1aabA4 LYS 67 HA 0.08 -0.02 0.41 -0.75 4.32 4.05 1aabA4 LYS 67 HB2 0.03 0.16 0.28 -0.04 1.87 2.29 1aabA4 LYS 67 HB3 0.04 0.13 0.10 -0.04 1.79 2.02 1aabA4 LYS 67 HG2 0.05 -0.04 0.04 -0.04 1.46 1.47 1aabA4 LYS 67 HG3 -0.01 -0.03 0.09 -0.04 1.46 1.47 1aabA4 LYS 67 HD2 0.01 -0.00 0.04 -0.04 1.69 1.70 1aabA4 LYS 67 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1aabA4 LYS 67 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 1aabA4 LYS 67 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1aabA4 ALA 68 H 0.06 0.34 -0.54 -0.55 8.40 7.71 1aabA4 ALA 68 HA 0.06 0.04 0.55 -0.75 4.34 4.23 1aabA4 ALA 68 HB3 0.04 0.06 0.11 -0.04 1.41 1.57 1aabA4 ARG 69 H 0.08 0.29 -0.19 -0.55 8.46 8.09 1aabA4 ARG 69 HA 0.05 0.05 0.44 -0.75 4.34 4.12 1aabA4 ARG 69 HB2 0.10 0.05 0.14 -0.04 1.90 2.15 1aabA4 ARG 69 HB3 0.06 -0.01 0.05 -0.04 1.80 1.86 1aabA4 ARG 69 HG2 0.05 0.16 0.11 -0.04 1.67 1.96 1aabA4 ARG 69 HG3 0.06 -0.04 0.00 -0.04 1.67 1.65 1aabA4 ARG 69 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.18 1aabA4 ARG 69 HD3 0.03 0.01 0.01 -0.04 3.22 3.24 1aabA4 TYR 70 H 0.19 0.33 -0.49 -0.55 8.29 7.77 1aabA4 TYR 70 HA 0.04 0.12 0.58 -0.75 4.56 4.55 1aabA4 TYR 70 HB2 0.05 -0.22 0.11 -0.04 3.06 2.96 1aabA4 TYR 70 HB3 0.04 0.15 0.17 -0.04 2.98 3.30 1aabA4 TYR 70 HD2 0.04 -0.17 -0.01 -0.04 7.15 6.96 1aabA4 TYR 70 HE2 0.03 -0.02 0.04 -0.04 6.85 6.86 1aabA4 GLU 71 H 0.16 0.30 -0.15 -0.55 8.60 8.36 1aabA4 GLU 71 HA 0.08 0.13 0.69 -0.75 4.29 4.43 1aabA4 GLU 71 HB2 0.08 0.02 0.28 -0.04 2.09 2.43 1aabA4 GLU 71 HB3 0.07 -0.02 0.04 -0.04 1.99 2.03 1aabA4 GLU 71 HG2 0.16 -0.01 0.04 -0.04 2.34 2.49 1aabA4 GLU 71 HG3 0.21 0.11 0.10 -0.04 2.34 2.72 1aabA4 ARG 72 H 0.05 0.51 0.16 -0.55 8.46 8.63 1aabA4 ARG 72 HA 0.02 0.00 0.33 -0.75 4.34 3.94 1aabA4 ARG 72 HB2 0.02 0.10 0.08 -0.04 1.90 2.06 1aabA4 ARG 72 HB3 0.02 -0.04 0.11 -0.04 1.80 1.85 1aabA4 ARG 72 HG2 0.03 0.03 0.21 -0.04 1.67 1.90 1aabA4 ARG 72 HG3 0.02 -0.05 0.05 -0.04 1.67 1.65 1aabA4 ARG 72 HD2 0.02 -0.03 0.04 -0.04 3.22 3.20 1aabA4 ARG 72 HD3 0.02 0.01 0.07 -0.04 3.22 3.27 1aabA4 GLU 73 H -0.02 0.03 -1.38 -0.55 8.60 6.68 1aabA4 GLU 73 HA -0.01 0.10 0.69 -0.75 4.29 4.32 1aabA4 GLU 73 HB2 -0.09 0.15 0.00 -0.04 2.09 2.12 1aabA4 GLU 73 HB3 -0.06 -0.04 -0.00 -0.04 1.99 1.85 1aabA4 GLU 73 HG2 -0.00 -0.10 -0.12 -0.04 2.34 2.07 1aabA4 GLU 73 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 1aabA4 MET 74 H -0.05 0.44 0.04 -0.55 8.47 8.35 1aabA4 MET 74 HA 0.01 0.15 0.48 -0.75 4.52 4.41 1aabA4 MET 74 HB2 -0.01 -0.00 0.12 -0.04 2.15 2.22 1aabA4 MET 74 HB3 -0.02 0.04 0.24 -0.04 2.03 2.24 1aabA4 MET 74 HG2 -0.17 0.01 0.21 -0.04 2.63 2.64 1aabA4 MET 74 HG3 -0.09 0.06 0.37 -0.04 2.56 2.87 1aabA4 MET 74 HE3 0.06 -0.01 0.12 -0.04 2.10 2.22 1aabA4 LYS 75 H -0.00 0.13 -1.36 -0.55 8.42 6.64 1aabA4 LYS 75 HA -0.00 0.04 0.37 -0.75 4.32 3.97 1aabA4 LYS 75 HB2 0.00 -0.06 0.14 -0.04 1.87 1.91 1aabA4 LYS 75 HB3 0.00 -0.01 0.00 -0.04 1.79 1.75 1aabA4 LYS 75 HG2 0.00 0.19 -0.01 -0.04 1.46 1.60 1aabA4 LYS 75 HG3 0.00 0.05 -0.23 -0.04 1.46 1.24 1aabA4 LYS 75 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1aabA4 LYS 75 HD3 0.00 -0.07 -0.01 -0.04 1.68 1.57 1aabA4 LYS 75 HE2 0.00 -0.07 0.03 -0.04 2.99 2.92 1aabA4 LYS 75 HE3 0.00 0.21 0.09 -0.04 2.99 3.25 1aabA4 THR 76 H 0.02 0.08 -1.04 -0.55 8.28 6.79 1aabA4 THR 76 HA 0.02 0.08 0.57 -0.75 4.39 4.30 1aabA4 THR 76 HB 0.02 0.01 -0.18 -0.04 4.32 4.13 1aabA4 THR 76 HG23 0.03 0.04 -0.07 -0.04 1.22 1.18 1aabA4 TYR 77 H 0.03 0.35 -0.14 -0.55 8.29 7.98 1aabA4 TYR 77 HA -0.02 -0.02 0.54 -0.75 4.56 4.30 1aabA4 TYR 77 HB2 -0.03 0.15 -0.09 -0.04 3.06 3.04 1aabA4 TYR 77 HB3 -0.06 -0.02 0.07 -0.04 2.98 2.93 1aabA4 TYR 77 HD2 -0.04 -0.01 -0.00 -0.04 7.15 7.05 1aabA4 TYR 77 HE2 -0.01 -0.05 -0.07 -0.04 6.85 6.68 1aabA4 ILE 78 H -0.35 0.08 0.12 -0.55 8.25 7.56 1aabA4 ILE 78 HA -0.18 0.18 0.84 -0.75 4.18 4.26 1aabA4 ILE 78 HB -0.15 -0.02 0.07 -0.04 1.89 1.75 1aabA4 ILE 78 HG12 -0.05 -0.05 -0.01 -0.04 1.49 1.33 1aabA4 ILE 78 HG13 -0.06 0.11 -0.04 -0.04 1.21 1.18 1aabA4 ILE 78 HG23 -0.08 -0.02 -0.01 -0.04 0.93 0.78 1aabA4 ILE 78 HD13 -0.06 -0.05 -0.13 -0.04 0.88 0.60 1aabA4 PRO 79 HA -0.16 0.02 0.35 -0.51 4.44 4.14 1aabA4 PRO 79 HB2 -0.13 0.04 0.13 -0.04 2.28 2.27 1aabA4 PRO 79 HB3 -0.10 -0.01 0.11 -0.04 2.02 1.98 1aabA4 PRO 79 HG2 -0.25 0.05 0.09 -0.04 2.03 1.88 1aabA4 PRO 79 HG3 -0.17 0.02 0.10 -0.04 2.03 1.94 1aabA4 PRO 79 HD2 -1.39 0.10 0.07 -0.04 3.68 2.42 1aabA4 PRO 79 HD3 -0.36 -0.01 0.23 -0.04 3.65 3.47 1aabA4 PRO 80 HA 0.05 0.15 0.40 -0.51 4.44 4.54 1aabA4 PRO 80 HB2 0.02 -0.06 0.09 -0.04 2.28 2.29 1aabA4 PRO 80 HB3 0.02 0.05 0.14 -0.04 2.02 2.19 1aabA4 PRO 80 HG2 -0.01 0.01 -0.02 -0.04 2.03 1.97 1aabA4 PRO 80 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1aabA4 PRO 80 HD2 -0.04 0.01 0.13 -0.04 3.68 3.74 1aabA4 PRO 80 HD3 -0.07 0.25 0.22 -0.04 3.65 4.01 1aabA4 LYS 81 H 0.05 0.13 0.07 -0.55 8.42 8.11 1aabA4 LYS 81 HA 0.06 0.06 0.41 -0.75 4.32 4.09 1aabA4 LYS 81 HB2 0.03 0.01 0.19 -0.04 1.87 2.06 1aabA4 LYS 81 HB3 0.03 -0.01 0.05 -0.04 1.79 1.83 1aabA4 LYS 81 HG2 0.05 0.03 0.00 -0.04 1.46 1.50 1aabA4 LYS 81 HG3 0.06 -0.02 0.08 -0.04 1.46 1.53 1aabA4 LYS 81 HD2 0.03 -0.00 0.04 -0.04 1.69 1.71 1aabA4 LYS 81 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 1aabA4 LYS 81 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1aabA4 LYS 81 HE3 0.05 0.02 -0.00 -0.04 2.99 3.02 1aabA4 GLY 82 H 0.05 0.49 0.22 -0.55 8.43 8.64 1aabA4 GLY 82 HA2 0.01 0.10 0.46 -0.51 4.01 4.07 1aabA4 GLY 82 HA3 0.02 0.02 0.26 -0.51 4.01 3.80 1aabA4 GLU 83 H 0.03 0.10 -0.04 -0.55 8.60 8.14 1aabA4 GLU 83 HA 0.01 0.11 0.20 -0.75 4.29 3.86 1aabA4 GLU 83 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 1aabA4 GLU 83 HB3 0.01 -0.01 0.09 -0.04 1.99 2.03 1aabA4 GLU 83 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 1aabA4 GLU 83 HG3 0.02 0.14 0.03 -0.04 2.34 2.48