============================================================================= 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 3.987 0.692 4.581 -99.200 -91.000 PHE 17 1.000 -4.513 -1.364 -2.032 -99.200 -91.000 PHE 18 1.000 5.605 2.460 -1.503 -99.200 -91.000 HIS 26 0.900 12.242 -7.948 -2.286 -99.200 -91.000 HIS 30 0.900 15.491 -7.112 -3.391 -99.200 -91.000 PHE 37 1.000 5.633 -10.438 3.883 -99.200 -91.000 PHE 40 1.000 9.668 -5.956 0.523 -99.200 -91.000 TRP 48 1.040 3.560 4.793 3.493 -99.200 -91.000 TRP6 48 1.020 1.934 4.908 1.852 -99.200 -91.000 PHE 59 1.000 0.792 4.111 -3.717 -99.200 -91.000 TYR 70 0.840 -12.991 -6.767 4.769 -99.200 -91.000 TYR 77 0.840 -17.216 -15.613 3.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aabA20 GLY 1 HA2 0.00 -0.12 0.19 -0.51 4.01 3.57 1aabA20 GLY 1 HA3 0.00 -0.01 0.18 -0.51 4.01 3.67 1aabA20 LYS 2 H 0.00 0.02 0.02 -0.55 8.42 7.91 1aabA20 LYS 2 HA -0.00 0.12 0.48 -0.75 4.32 4.16 1aabA20 LYS 2 HB2 0.00 -0.01 0.20 -0.04 1.87 2.03 1aabA20 LYS 2 HB3 -0.00 0.03 0.18 -0.04 1.79 1.96 1aabA20 LYS 2 HG2 -0.00 0.05 -0.01 -0.04 1.46 1.46 1aabA20 LYS 2 HG3 0.00 -0.01 0.08 -0.04 1.46 1.50 1aabA20 LYS 2 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 1aabA20 LYS 2 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1aabA20 LYS 2 HE2 -0.00 0.03 0.06 -0.04 2.99 3.05 1aabA20 LYS 2 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.96 1aabA20 GLY 3 H 0.00 0.22 0.14 -0.55 8.43 8.25 1aabA20 GLY 3 HA2 0.02 0.04 0.25 -0.51 4.01 3.80 1aabA20 GLY 3 HA3 0.01 0.10 0.44 -0.51 4.01 4.05 1aabA20 ASP 4 H 0.03 0.13 0.10 -0.55 8.40 8.11 1aabA20 ASP 4 HA 0.01 0.05 0.32 -0.75 4.63 4.26 1aabA20 ASP 4 HB2 -0.01 0.12 -0.13 -0.04 2.71 2.64 1aabA20 ASP 4 HB3 -0.03 -0.01 0.17 -0.04 2.70 2.78 1aabA20 PRO 5 HA 0.02 0.09 0.45 -0.51 4.44 4.49 1aabA20 PRO 5 HB2 0.10 0.08 0.08 -0.04 2.28 2.50 1aabA20 PRO 5 HB3 0.05 0.01 0.02 -0.04 2.02 2.06 1aabA20 PRO 5 HG2 0.25 0.08 0.03 -0.04 2.03 2.35 1aabA20 PRO 5 HG3 0.08 0.03 -0.01 -0.04 2.03 2.09 1aabA20 PRO 5 HD2 0.14 0.09 0.08 -0.04 3.68 3.96 1aabA20 PRO 5 HD3 0.07 -0.03 -0.09 -0.04 3.65 3.55 1aabA20 LYS 6 H -0.02 0.31 0.29 -0.55 8.42 8.45 1aabA20 LYS 6 HA -0.05 0.01 0.31 -0.75 4.32 3.83 1aabA20 LYS 6 HB2 -0.02 0.18 -0.05 -0.04 1.87 1.94 1aabA20 LYS 6 HB3 -0.04 -0.03 0.13 -0.04 1.79 1.82 1aabA20 LYS 6 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.44 1aabA20 LYS 6 HG3 0.00 -0.08 -0.28 -0.04 1.46 1.06 1aabA20 LYS 6 HD2 0.01 0.04 -0.05 -0.04 1.69 1.64 1aabA20 LYS 6 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 1aabA20 LYS 6 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.92 1aabA20 LYS 6 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1aabA20 LYS 7 H -0.13 -0.01 -0.60 -0.55 8.42 7.13 1aabA20 LYS 7 HA -0.69 0.10 0.26 -0.75 4.32 3.25 1aabA20 LYS 7 HB2 -0.14 -0.09 -0.02 -0.04 1.87 1.58 1aabA20 LYS 7 HB3 -0.19 0.14 -0.07 -0.04 1.79 1.62 1aabA20 LYS 7 HG2 -0.64 0.05 0.01 -0.04 1.46 0.84 1aabA20 LYS 7 HG3 -0.15 -0.08 -0.08 -0.04 1.46 1.10 1aabA20 LYS 7 HD2 -0.03 -0.06 0.02 -0.04 1.69 1.58 1aabA20 LYS 7 HD3 -0.06 0.05 -0.00 -0.04 1.68 1.63 1aabA20 LYS 7 HE2 0.07 -0.01 0.02 -0.04 2.99 3.03 1aabA20 LYS 7 HE3 0.22 0.03 0.02 -0.04 2.99 3.22 1aabA20 PRO 8 HA -0.17 0.08 0.35 -0.51 4.44 4.18 1aabA20 PRO 8 HB2 -0.43 -0.09 -0.14 -0.04 2.28 1.59 1aabA20 PRO 8 HB3 -0.56 0.10 0.12 -0.04 2.02 1.64 1aabA20 PRO 8 HG2 -0.32 -0.02 0.01 -0.04 2.03 1.66 1aabA20 PRO 8 HG3 -0.40 0.08 -0.02 -0.04 2.03 1.66 1aabA20 PRO 8 HD2 -0.49 0.03 0.16 -0.04 3.68 3.33 1aabA20 PRO 8 HD3 -0.69 0.23 0.14 -0.04 3.65 3.29 1aabA20 ARG 9 H 0.02 0.09 0.10 -0.55 8.46 8.12 1aabA20 ARG 9 HA 0.00 0.15 0.38 -0.75 4.34 4.11 1aabA20 ARG 9 HB2 0.05 0.09 0.14 -0.04 1.90 2.14 1aabA20 ARG 9 HB3 0.12 -0.35 0.21 -0.04 1.80 1.74 1aabA20 ARG 9 HG2 -0.02 0.01 -0.22 -0.04 1.67 1.41 1aabA20 ARG 9 HG3 -0.01 0.08 0.00 -0.04 1.67 1.70 1aabA20 ARG 9 HD2 0.02 -0.14 -0.02 -0.04 3.22 3.04 1aabA20 ARG 9 HD3 -0.06 0.03 -0.03 -0.04 3.22 3.11 1aabA20 GLY 10 H 0.24 -0.24 0.08 -0.55 8.43 7.96 1aabA20 GLY 10 HA2 0.16 0.12 0.16 -0.51 4.01 3.95 1aabA20 GLY 10 HA3 0.01 0.12 0.40 -0.51 4.01 4.03 1aabA20 LYS 11 H 0.10 -0.23 0.11 -0.55 8.42 7.85 1aabA20 LYS 11 HA -0.04 0.02 0.26 -0.75 4.32 3.80 1aabA20 LYS 11 HB2 -1.20 -0.05 -0.14 -0.04 1.87 0.44 1aabA20 LYS 11 HB3 -0.42 0.17 0.07 -0.04 1.79 1.57 1aabA20 LYS 11 HG2 -0.12 0.04 0.01 -0.04 1.46 1.35 1aabA20 LYS 11 HG3 -0.18 -0.03 0.06 -0.04 1.46 1.28 1aabA20 LYS 11 HD2 -0.21 0.01 0.03 -0.04 1.69 1.48 1aabA20 LYS 11 HD3 -0.11 -0.01 0.02 -0.04 1.68 1.53 1aabA20 LYS 11 HE2 -0.39 -0.01 0.01 -0.04 2.99 2.55 1aabA20 LYS 11 HE3 -0.73 0.02 -0.05 -0.04 2.99 2.19 1aabA20 MET 12 H 0.04 -0.03 -0.10 -0.55 8.47 7.84 1aabA20 MET 12 HA -0.04 0.12 0.40 -0.75 4.52 4.25 1aabA20 MET 12 HB2 -0.12 -0.03 -0.01 -0.04 2.15 1.96 1aabA20 MET 12 HB3 -0.08 0.01 -0.13 -0.04 2.03 1.80 1aabA20 MET 12 HG2 -0.14 -0.05 -0.04 -0.04 2.63 2.37 1aabA20 MET 12 HG3 -0.12 0.05 -0.17 -0.04 2.56 2.29 1aabA20 MET 12 HE3 -0.60 -0.05 -0.27 -0.04 2.10 1.15 1aabA20 SER 13 H -0.01 0.04 0.15 -0.55 8.46 8.09 1aabA20 SER 13 HA 0.08 0.27 0.59 -0.75 4.49 4.69 1aabA20 SER 13 HB2 0.02 0.18 0.13 -0.04 3.95 4.25 1aabA20 SER 13 HB3 0.00 -0.28 0.09 -0.04 3.93 3.70 1aabA20 SER 14 H 0.14 0.24 0.15 -0.55 8.46 8.44 1aabA20 SER 14 HA 0.20 0.22 0.39 -0.75 4.49 4.54 1aabA20 SER 14 HB2 0.53 0.01 -0.02 -0.04 3.95 4.43 1aabA20 SER 14 HB3 0.44 0.03 -0.28 -0.04 3.93 4.08 1aabA20 TYR 15 H -0.05 0.08 -0.17 -0.55 8.29 7.60 1aabA20 TYR 15 HA -2.92 0.18 0.49 -0.75 4.56 1.56 1aabA20 TYR 15 HB2 -0.94 0.09 0.04 -0.04 3.06 2.21 1aabA20 TYR 15 HB3 -0.42 -0.05 0.08 -0.04 2.98 2.55 1aabA20 TYR 15 HD2 -1.09 0.02 -0.04 -0.04 7.15 6.00 1aabA20 TYR 15 HE2 -0.12 0.07 -0.26 -0.04 6.85 6.50 1aabA20 ALA 16 H -0.28 0.07 -0.16 -0.55 8.40 7.48 1aabA20 ALA 16 HA -0.63 0.05 0.37 -0.75 4.34 3.38 1aabA20 ALA 16 HB3 -0.18 0.05 0.08 -0.04 1.41 1.32 1aabA20 PHE 17 H -0.04 0.26 -0.85 -0.55 8.34 7.16 1aabA20 PHE 17 HA -0.06 0.06 0.45 -0.75 4.62 4.32 1aabA20 PHE 17 HB2 0.03 0.13 0.11 -0.04 3.15 3.37 1aabA20 PHE 17 HB3 0.24 0.01 -0.04 -0.04 3.06 3.23 1aabA20 PHE 17 HD2 0.07 0.09 -0.14 -0.04 7.28 7.26 1aabA20 PHE 17 HE2 0.04 0.01 -0.08 -0.04 7.38 7.31 1aabA20 PHE 17 HZ 0.04 0.01 -0.07 -0.04 7.32 7.26 1aabA20 PHE 18 H -0.27 0.35 -0.25 -0.55 8.34 7.62 1aabA20 PHE 18 HA -0.30 0.10 0.51 -0.75 4.62 4.18 1aabA20 PHE 18 HB2 -1.09 -0.00 0.11 -0.04 3.15 2.12 1aabA20 PHE 18 HB3 -0.80 0.09 0.19 -0.04 3.06 2.50 1aabA20 PHE 18 HD2 -0.26 -0.02 -0.20 -0.04 7.28 6.76 1aabA20 PHE 18 HE2 0.12 -0.00 -0.02 -0.04 7.38 7.43 1aabA20 PHE 18 HZ 0.10 0.04 -0.08 -0.04 7.32 7.34 1aabA20 VAL 19 H -0.33 0.28 -0.50 -0.55 8.24 7.14 1aabA20 VAL 19 HA -0.19 0.09 0.62 -0.75 4.13 3.90 1aabA20 VAL 19 HB -0.35 0.13 0.15 -0.04 2.12 2.00 1aabA20 VAL 19 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 1aabA20 VAL 19 HG23 -0.84 0.01 -0.14 -0.04 0.95 -0.05 1aabA20 GLN 20 H -0.19 0.64 0.03 -0.55 8.47 8.40 1aabA20 GLN 20 HA -0.06 0.03 0.44 -0.75 4.36 4.01 1aabA20 GLN 20 HB2 -0.11 0.02 0.09 -0.04 2.15 2.11 1aabA20 GLN 20 HB3 -0.17 0.03 0.13 -0.04 2.02 1.97 1aabA20 GLN 20 HG2 -0.22 0.08 0.16 -0.04 2.40 2.37 1aabA20 GLN 20 HG3 -0.09 0.04 -0.28 -0.04 2.39 2.02 1aabA20 GLN 20 HE21 -0.07 0.03 -0.04 -0.04 6.97 6.85 1aabA20 GLN 20 HE22 -0.25 -0.01 -0.03 -0.04 7.69 7.36 1aabA20 THR 21 H -0.14 0.14 -0.92 -0.55 8.28 6.81 1aabA20 THR 21 HA -0.03 0.11 0.55 -0.75 4.39 4.27 1aabA20 THR 21 HB -0.19 0.11 0.06 -0.04 4.32 4.26 1aabA20 THR 21 HG23 0.07 -0.01 -0.02 -0.04 1.22 1.22 1aabA20 SER 22 H -0.26 0.21 -0.27 -0.55 8.46 7.60 1aabA20 SER 22 HA -0.14 0.12 0.58 -0.75 4.49 4.29 1aabA20 SER 22 HB2 -0.63 0.15 0.17 -0.04 3.95 3.59 1aabA20 SER 22 HB3 -0.15 -0.04 0.16 -0.04 3.93 3.86 1aabA20 ARG 23 H -0.02 0.48 -0.30 -0.55 8.46 8.07 1aabA20 ARG 23 HA -0.22 0.01 0.46 -0.75 4.34 3.84 1aabA20 ARG 23 HB2 0.01 0.03 0.03 -0.04 1.90 1.92 1aabA20 ARG 23 HB3 -0.06 0.14 0.11 -0.04 1.80 1.94 1aabA20 ARG 23 HG2 -0.16 0.06 -0.18 -0.04 1.67 1.35 1aabA20 ARG 23 HG3 -0.61 -0.08 0.01 -0.04 1.67 0.95 1aabA20 ARG 23 HD2 -0.14 -0.10 -0.05 -0.04 3.22 2.89 1aabA20 ARG 23 HD3 0.02 0.02 -0.03 -0.04 3.22 3.18 1aabA20 GLU 24 H -0.04 0.39 -0.22 -0.55 8.60 8.18 1aabA20 GLU 24 HA -0.03 0.08 0.46 -0.75 4.29 4.05 1aabA20 GLU 24 HB2 -0.02 0.09 0.10 -0.04 2.09 2.22 1aabA20 GLU 24 HB3 -0.01 0.00 0.01 -0.04 1.99 1.96 1aabA20 GLU 24 HG2 -0.02 -0.01 0.04 -0.04 2.34 2.30 1aabA20 GLU 24 HG3 -0.04 -0.00 0.08 -0.04 2.34 2.34 1aabA20 GLU 25 H -0.00 0.12 -0.68 -0.55 8.60 7.50 1aabA20 GLU 25 HA 0.02 0.12 0.51 -0.75 4.29 4.19 1aabA20 GLU 25 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1aabA20 GLU 25 HB3 0.03 -0.03 -0.01 -0.04 1.99 1.94 1aabA20 GLU 25 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 1aabA20 GLU 25 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1aabA20 HIS 26 H 0.08 0.24 -0.32 -0.55 8.41 7.87 1aabA20 HIS 26 HA -0.06 0.11 0.54 -0.75 4.63 4.47 1aabA20 HIS 26 HB2 -0.06 -0.01 0.08 -0.04 3.26 3.23 1aabA20 HIS 26 HB3 -0.12 0.09 0.24 -0.04 3.20 3.36 1aabA20 HIS 26 HD2 -0.36 0.14 -0.42 -0.04 6.97 6.28 1aabA20 HIS 26 HE1 -0.03 -0.08 -0.00 -0.04 7.75 7.59 1aabA20 LYS 27 H 0.03 0.45 -0.27 -0.55 8.42 8.08 1aabA20 LYS 27 HA -0.00 -0.00 0.33 -0.75 4.32 3.89 1aabA20 LYS 27 HB2 -0.02 0.06 0.11 -0.04 1.87 1.98 1aabA20 LYS 27 HB3 -0.01 0.13 0.02 -0.04 1.79 1.89 1aabA20 LYS 27 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.39 1aabA20 LYS 27 HG3 -0.01 -0.04 0.08 -0.04 1.46 1.45 1aabA20 LYS 27 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.62 1aabA20 LYS 27 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.57 1aabA20 LYS 27 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1aabA20 LYS 27 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 1aabA20 LYS 28 H -0.00 0.11 -1.18 -0.55 8.42 6.80 1aabA20 LYS 28 HA -0.01 0.07 0.41 -0.75 4.32 4.03 1aabA20 LYS 28 HB2 0.01 0.03 0.04 -0.04 1.87 1.91 1aabA20 LYS 28 HB3 0.02 0.16 0.00 -0.04 1.79 1.93 1aabA20 LYS 28 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.35 1aabA20 LYS 28 HG3 0.00 -0.03 0.10 -0.04 1.46 1.50 1aabA20 LYS 28 HD2 0.01 -0.05 0.01 -0.04 1.69 1.63 1aabA20 LYS 28 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1aabA20 LYS 28 HE2 0.02 0.10 0.06 -0.04 2.99 3.13 1aabA20 LYS 28 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1aabA20 LYS 29 H 0.01 0.44 -0.36 -0.55 8.42 7.95 1aabA20 LYS 29 HA -0.05 0.08 0.46 -0.75 4.32 4.06 1aabA20 LYS 29 HB2 -0.08 -0.06 0.19 -0.04 1.87 1.88 1aabA20 LYS 29 HB3 -0.02 0.15 -0.09 -0.04 1.79 1.79 1aabA20 LYS 29 HG2 0.09 0.01 -0.13 -0.04 1.46 1.39 1aabA20 LYS 29 HG3 0.03 -0.04 0.06 -0.04 1.46 1.47 1aabA20 LYS 29 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1aabA20 LYS 29 HD3 0.02 0.03 -0.08 -0.04 1.68 1.61 1aabA20 LYS 29 HE2 0.12 -0.03 -0.01 -0.04 2.99 3.03 1aabA20 LYS 29 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 1aabA20 HIS 30 H -0.07 0.23 -0.13 -0.55 8.41 7.90 1aabA20 HIS 30 HA -0.15 0.10 0.71 -0.75 4.63 4.53 1aabA20 HIS 30 HB2 -1.21 0.18 0.04 -0.04 3.26 2.22 1aabA20 HIS 30 HB3 -0.37 -0.23 0.16 -0.04 3.20 2.72 1aabA20 HIS 30 HD2 -0.27 -0.05 -0.30 -0.04 6.97 6.31 1aabA20 HIS 30 HE1 0.12 -0.03 0.02 -0.04 7.75 7.81 1aabA20 PRO 31 HA -0.01 0.17 0.51 -0.51 4.44 4.60 1aabA20 PRO 31 HB2 -0.02 0.06 -0.05 -0.04 2.28 2.23 1aabA20 PRO 31 HB3 -0.02 0.08 0.07 -0.04 2.02 2.11 1aabA20 PRO 31 HG2 -0.04 0.05 0.03 -0.04 2.03 2.03 1aabA20 PRO 31 HG3 -0.04 0.10 0.01 -0.04 2.03 2.07 1aabA20 PRO 31 HD2 -0.10 0.10 0.07 -0.04 3.68 3.71 1aabA20 PRO 31 HD3 -0.08 0.12 -0.16 -0.04 3.65 3.49 1aabA20 ASP 32 H -0.02 0.12 -0.08 -0.55 8.40 7.87 1aabA20 ASP 32 HA 0.01 0.17 0.48 -0.75 4.63 4.54 1aabA20 ASP 32 HB2 0.01 0.04 -0.03 -0.04 2.71 2.69 1aabA20 ASP 32 HB3 -0.01 0.04 0.05 -0.04 2.70 2.74 1aabA20 ALA 33 H 0.06 0.01 -0.27 -0.55 8.40 7.65 1aabA20 ALA 33 HA 0.08 0.10 0.39 -0.75 4.34 4.16 1aabA20 ALA 33 HB3 0.27 0.01 0.06 -0.04 1.41 1.71 1aabA20 SER 34 H 0.07 0.28 -0.35 -0.55 8.46 7.91 1aabA20 SER 34 HA 0.02 0.07 0.25 -0.75 4.49 4.08 1aabA20 SER 34 HB2 0.02 0.06 -0.11 -0.04 3.95 3.89 1aabA20 SER 34 HB3 0.02 -0.02 0.05 -0.04 3.93 3.93 1aabA20 VAL 35 H 0.02 -0.12 -1.19 -0.55 8.24 6.40 1aabA20 VAL 35 HA -0.24 -0.19 0.32 -0.75 4.13 3.26 1aabA20 VAL 35 HB -0.24 0.27 -0.04 -0.04 2.12 2.08 1aabA20 VAL 35 HG13 -1.12 -0.04 0.01 -0.04 0.97 -0.23 1aabA20 VAL 35 HG23 -0.70 0.01 -0.12 -0.04 0.95 0.09 1aabA20 ASN 36 H -0.03 0.08 0.07 -0.55 8.53 8.10 1aabA20 ASN 36 HA 0.08 0.31 0.48 -0.75 4.76 4.88 1aabA20 ASN 36 HB2 0.04 -0.24 0.03 -0.04 2.88 2.67 1aabA20 ASN 36 HB3 0.05 0.10 0.11 -0.04 2.79 3.01 1aabA20 ASN 36 HD21 0.03 0.10 -0.03 -0.04 7.03 7.08 1aabA20 ASN 36 HD22 0.04 0.00 -0.01 -0.04 7.74 7.73 1aabA20 PHE 37 H -0.24 -0.01 -0.56 -0.55 8.34 6.98 1aabA20 PHE 37 HA 0.06 -0.18 0.31 -0.75 4.62 4.06 1aabA20 PHE 37 HB2 -0.00 0.22 -0.35 -0.04 3.15 2.97 1aabA20 PHE 37 HB3 0.00 0.02 0.21 -0.04 3.06 3.25 1aabA20 PHE 37 HD2 -0.02 0.08 -0.02 -0.04 7.28 7.28 1aabA20 PHE 37 HE2 -0.07 0.03 0.00 -0.04 7.38 7.31 1aabA20 PHE 37 HZ -0.10 0.02 -0.02 -0.04 7.32 7.18 1aabA20 SER 38 H 0.04 -0.40 -0.37 -0.55 8.46 7.19 1aabA20 SER 38 HA 0.06 0.17 0.58 -0.75 4.49 4.55 1aabA20 SER 38 HB2 0.05 -0.02 -0.11 -0.04 3.95 3.82 1aabA20 SER 38 HB3 0.04 0.02 0.10 -0.04 3.93 4.06 1aabA20 GLU 39 H 0.02 -0.60 0.16 -0.55 8.60 7.64 1aabA20 GLU 39 HA 0.02 0.28 0.69 -0.75 4.29 4.52 1aabA20 GLU 39 HB2 0.04 -0.13 0.02 -0.04 2.09 1.98 1aabA20 GLU 39 HB3 0.05 0.08 0.02 -0.04 1.99 2.09 1aabA20 GLU 39 HG2 0.03 0.07 -0.47 -0.04 2.34 1.93 1aabA20 GLU 39 HG3 0.03 0.06 -0.06 -0.04 2.34 2.34 1aabA20 PHE 40 H 0.03 -0.33 0.19 -0.55 8.34 7.68 1aabA20 PHE 40 HA -0.15 0.29 0.64 -0.75 4.62 4.65 1aabA20 PHE 40 HB2 -0.37 -0.01 0.14 -0.04 3.15 2.87 1aabA20 PHE 40 HB3 -0.48 -0.10 0.17 -0.04 3.06 2.61 1aabA20 PHE 40 HD2 -0.45 -0.00 -0.05 -0.04 7.28 6.74 1aabA20 PHE 40 HE2 -0.37 0.08 -0.08 -0.04 7.38 6.97 1aabA20 PHE 40 HZ -0.26 0.18 -0.41 -0.04 7.32 6.79 1aabA20 SER 41 H -0.05 0.10 0.03 -0.55 8.46 8.00 1aabA20 SER 41 HA -0.23 0.07 0.42 -0.75 4.49 3.99 1aabA20 SER 41 HB2 0.08 0.07 -0.07 -0.04 3.95 3.98 1aabA20 SER 41 HB3 0.04 0.07 0.05 -0.04 3.93 4.04 1aabA20 LYS 42 H -0.06 -0.03 -0.81 -0.55 8.42 6.97 1aabA20 LYS 42 HA -0.01 0.09 0.30 -0.75 4.32 3.94 1aabA20 LYS 42 HB2 -0.03 0.16 -0.17 -0.04 1.87 1.79 1aabA20 LYS 42 HB3 -0.01 0.07 -0.04 -0.04 1.79 1.76 1aabA20 LYS 42 HG2 0.00 -0.28 -0.38 -0.04 1.46 0.75 1aabA20 LYS 42 HG3 0.01 0.23 -0.21 -0.04 1.46 1.45 1aabA20 LYS 42 HD2 0.00 0.06 -0.06 -0.04 1.69 1.65 1aabA20 LYS 42 HD3 0.01 -0.05 -0.14 -0.04 1.68 1.46 1aabA20 LYS 42 HE2 0.03 -0.07 -0.13 -0.04 2.99 2.77 1aabA20 LYS 42 HE3 0.02 0.19 -0.06 -0.04 2.99 3.11 1aabA20 LYS 43 H -0.19 0.23 -0.61 -0.55 8.42 7.29 1aabA20 LYS 43 HA -0.06 0.11 0.49 -0.75 4.32 4.10 1aabA20 LYS 43 HB2 -0.19 0.08 0.27 -0.04 1.87 1.99 1aabA20 LYS 43 HB3 -0.44 -0.04 0.13 -0.04 1.79 1.39 1aabA20 LYS 43 HG2 -0.02 -0.01 0.00 -0.04 1.46 1.39 1aabA20 LYS 43 HG3 -0.03 -0.01 0.00 -0.04 1.46 1.38 1aabA20 LYS 43 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1aabA20 LYS 43 HD3 0.02 0.04 0.05 -0.04 1.68 1.74 1aabA20 LYS 43 HE2 0.05 0.00 0.00 -0.04 2.99 3.01 1aabA20 LYS 43 HE3 0.10 -0.01 0.00 -0.04 2.99 3.04 1aabA20 CYS 44 H -0.44 0.40 0.06 -0.55 8.50 7.96 1aabA20 CYS 44 HA 0.11 0.11 0.34 -0.75 4.58 4.38 1aabA20 CYS 44 HB2 -0.00 -0.01 0.03 -0.04 2.97 2.94 1aabA20 CYS 44 HB3 0.22 0.03 -0.02 -0.04 2.97 3.16 1aabA20 SER 45 H 0.06 0.56 -0.46 -0.55 8.46 8.07 1aabA20 SER 45 HA -0.32 -0.05 0.40 -0.75 4.49 3.77 1aabA20 SER 45 HB2 -0.08 -0.05 0.03 -0.04 3.95 3.81 1aabA20 SER 45 HB3 -0.03 0.16 0.08 -0.04 3.93 4.10 1aabA20 GLU 46 H -0.02 0.42 -0.26 -0.55 8.60 8.20 1aabA20 GLU 46 HA -0.03 0.02 0.39 -0.75 4.29 3.92 1aabA20 GLU 46 HB2 -0.02 0.12 0.18 -0.04 2.09 2.33 1aabA20 GLU 46 HB3 -0.00 0.08 0.03 -0.04 1.99 2.06 1aabA20 GLU 46 HG2 -0.01 -0.01 0.09 -0.04 2.34 2.37 1aabA20 GLU 46 HG3 -0.02 -0.03 0.07 -0.04 2.34 2.32 1aabA20 ARG 47 H 0.06 0.19 -0.97 -0.55 8.46 7.18 1aabA20 ARG 47 HA 0.04 0.12 0.69 -0.75 4.34 4.44 1aabA20 ARG 47 HB2 0.13 0.05 -0.01 -0.04 1.90 2.04 1aabA20 ARG 47 HB3 0.40 0.05 0.04 -0.04 1.80 2.24 1aabA20 ARG 47 HG2 0.30 -0.04 0.11 -0.04 1.67 2.00 1aabA20 ARG 47 HG3 0.14 0.01 0.05 -0.04 1.67 1.82 1aabA20 ARG 47 HD2 0.14 0.00 -0.02 -0.04 3.22 3.29 1aabA20 ARG 47 HD3 0.27 -0.03 -0.02 -0.04 3.22 3.40 1aabA20 TRP 48 H 0.03 0.31 -0.12 -0.55 7.97 7.64 1aabA20 TRP 48 HA -0.77 0.11 0.79 -0.75 4.62 4.00 1aabA20 TRP 48 HB2 -0.84 -0.00 0.01 -0.04 3.23 2.37 1aabA20 TRP 48 HB3 -0.41 0.04 0.24 -0.04 3.23 3.06 1aabA20 TRP 48 HD1 -0.53 0.02 -0.00 -0.04 7.22 6.67 1aabA20 TRP 48 HE1 -0.17 -0.00 -0.07 -0.04 10.20 9.91 1aabA20 TRP 48 HE3 -1.07 0.07 0.01 -0.04 7.59 6.56 1aabA20 TRP 48 HZ2 0.05 -0.05 -0.17 -0.04 7.44 7.23 1aabA20 TRP 48 HZ3 -0.54 0.01 -0.03 -0.04 7.13 6.53 1aabA20 TRP 48 HH2 0.12 -0.01 -0.23 -0.04 7.19 7.02 1aabA20 LYS 49 H 0.04 0.47 0.23 -0.55 8.42 8.61 1aabA20 LYS 49 HA -0.36 -0.01 0.31 -0.75 4.32 3.51 1aabA20 LYS 49 HB2 -0.08 0.09 0.02 -0.04 1.87 1.86 1aabA20 LYS 49 HB3 -0.10 0.00 0.05 -0.04 1.79 1.71 1aabA20 LYS 49 HG2 0.01 -0.05 0.06 -0.04 1.46 1.44 1aabA20 LYS 49 HG3 -0.03 0.03 0.12 -0.04 1.46 1.54 1aabA20 LYS 49 HD2 -0.07 0.01 -0.07 -0.04 1.69 1.52 1aabA20 LYS 49 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.60 1aabA20 LYS 49 HE2 -0.11 -0.06 -0.01 -0.04 2.99 2.77 1aabA20 LYS 49 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 1aabA20 THR 50 H -0.17 -0.09 -1.30 -0.55 8.28 6.18 1aabA20 THR 50 HA -0.11 0.08 0.54 -0.75 4.39 4.14 1aabA20 THR 50 HB -0.06 0.03 -0.03 -0.04 4.32 4.22 1aabA20 THR 50 HG23 -0.08 -0.04 -0.35 -0.04 1.22 0.71 1aabA20 MET 51 H -0.26 0.23 -0.10 -0.55 8.47 7.79 1aabA20 MET 51 HA -0.11 -0.01 0.37 -0.75 4.52 4.02 1aabA20 MET 51 HB2 -0.45 0.08 0.05 -0.04 2.15 1.79 1aabA20 MET 51 HB3 -0.14 -0.20 0.16 -0.04 2.03 1.81 1aabA20 MET 51 HG2 -0.05 -0.03 0.11 -0.04 2.63 2.62 1aabA20 MET 51 HG3 -0.23 0.19 0.25 -0.04 2.56 2.73 1aabA20 MET 51 HE3 -0.20 -0.03 -0.01 -0.04 2.10 1.82 1aabA20 SER 52 H -0.10 0.02 0.21 -0.55 8.46 8.04 1aabA20 SER 52 HA -0.12 0.28 0.67 -0.75 4.49 4.57 1aabA20 SER 52 HB2 -0.06 -0.05 0.15 -0.04 3.95 3.94 1aabA20 SER 52 HB3 -0.06 0.16 0.14 -0.04 3.93 4.13 1aabA20 ALA 53 H -0.10 0.26 0.16 -0.55 8.40 8.17 1aabA20 ALA 53 HA -0.15 0.11 0.29 -0.75 4.34 3.83 1aabA20 ALA 53 HB3 -0.06 0.04 0.06 -0.04 1.41 1.41 1aabA20 LYS 54 H -0.06 0.04 -0.46 -0.55 8.42 7.38 1aabA20 LYS 54 HA -0.03 0.13 0.41 -0.75 4.32 4.08 1aabA20 LYS 54 HB2 -0.03 -0.04 0.07 -0.04 1.87 1.83 1aabA20 LYS 54 HB3 -0.02 0.08 0.03 -0.04 1.79 1.84 1aabA20 LYS 54 HG2 -0.03 0.03 0.01 -0.04 1.46 1.43 1aabA20 LYS 54 HG3 -0.04 -0.07 0.05 -0.04 1.46 1.36 1aabA20 LYS 54 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 1aabA20 LYS 54 HD3 -0.02 0.04 0.02 -0.04 1.68 1.67 1aabA20 LYS 54 HE2 -0.02 0.00 0.01 -0.04 2.99 2.95 1aabA20 LYS 54 HE3 -0.02 0.05 0.02 -0.04 2.99 3.00 1aabA20 GLU 55 H -0.04 0.13 -0.07 -0.55 8.60 8.08 1aabA20 GLU 55 HA 0.02 0.10 0.49 -0.75 4.29 4.14 1aabA20 GLU 55 HB2 -0.02 0.05 0.17 -0.04 2.09 2.26 1aabA20 GLU 55 HB3 0.15 0.06 0.07 -0.04 1.99 2.22 1aabA20 GLU 55 HG2 -0.00 -0.10 0.13 -0.04 2.34 2.32 1aabA20 GLU 55 HG3 0.03 0.05 0.11 -0.04 2.34 2.48 1aabA20 LYS 56 H -0.10 0.61 -0.20 -0.55 8.42 8.17 1aabA20 LYS 56 HA 0.21 0.04 0.40 -0.75 4.32 4.21 1aabA20 LYS 56 HB2 -0.25 0.05 -0.07 -0.04 1.87 1.56 1aabA20 LYS 56 HB3 -0.48 -0.07 0.01 -0.04 1.79 1.21 1aabA20 LYS 56 HG2 -1.57 -0.04 -0.10 -0.04 1.46 -0.28 1aabA20 LYS 56 HG3 -0.45 -0.01 -0.13 -0.04 1.46 0.84 1aabA20 LYS 56 HD2 -0.58 0.23 -0.50 -0.04 1.69 0.80 1aabA20 LYS 56 HD3 -0.48 -0.09 -0.33 -0.04 1.68 0.74 1aabA20 LYS 56 HE2 -2.46 -0.00 -0.30 -0.04 2.99 0.19 1aabA20 LYS 56 HE3 -0.84 0.07 -0.19 -0.04 2.99 1.99 1aabA20 GLY 57 H 0.01 0.12 -1.33 -0.55 8.43 6.69 1aabA20 GLY 57 HA2 0.04 0.04 0.56 -0.51 4.01 4.13 1aabA20 GLY 57 HA3 0.00 0.13 0.35 -0.51 4.01 3.98 1aabA20 LYS 58 H 0.00 0.45 -0.01 -0.55 8.42 8.31 1aabA20 LYS 58 HA -0.06 0.11 0.57 -0.75 4.32 4.19 1aabA20 LYS 58 HB2 -0.09 0.01 0.13 -0.04 1.87 1.88 1aabA20 LYS 58 HB3 -0.13 0.15 0.25 -0.04 1.79 2.02 1aabA20 LYS 58 HG2 -0.24 -0.06 -0.01 -0.04 1.46 1.10 1aabA20 LYS 58 HG3 -0.21 0.01 0.02 -0.04 1.46 1.25 1aabA20 LYS 58 HD2 -0.96 0.05 -0.19 -0.04 1.69 0.56 1aabA20 LYS 58 HD3 -0.97 -0.03 -0.16 -0.04 1.68 0.48 1aabA20 LYS 58 HE2 -0.22 -0.01 0.06 -0.04 2.99 2.79 1aabA20 LYS 58 HE3 -0.56 -0.00 0.01 -0.04 2.99 2.40 1aabA20 PHE 59 H 0.18 0.26 -0.40 -0.55 8.34 7.83 1aabA20 PHE 59 HA 0.06 0.10 0.50 -0.75 4.62 4.54 1aabA20 PHE 59 HB2 0.41 0.04 0.09 -0.04 3.15 3.65 1aabA20 PHE 59 HB3 0.44 0.08 0.05 -0.04 3.06 3.59 1aabA20 PHE 59 HD2 0.27 0.00 -0.08 -0.04 7.28 7.43 1aabA20 PHE 59 HE2 0.30 0.02 -0.06 -0.04 7.38 7.59 1aabA20 PHE 59 HZ 0.29 0.03 -0.02 -0.04 7.32 7.59 1aabA20 GLU 60 H 0.18 0.22 -0.54 -0.55 8.60 7.92 1aabA20 GLU 60 HA 0.14 -0.04 0.53 -0.75 4.29 4.17 1aabA20 GLU 60 HB2 0.09 0.14 0.27 -0.04 2.09 2.55 1aabA20 GLU 60 HB3 0.06 -0.01 0.02 -0.04 1.99 2.02 1aabA20 GLU 60 HG2 0.24 -0.05 0.07 -0.04 2.34 2.56 1aabA20 GLU 60 HG3 0.10 0.02 0.04 -0.04 2.34 2.46 1aabA20 ASP 61 H 0.01 0.19 -0.60 -0.55 8.40 7.45 1aabA20 ASP 61 HA -0.02 0.09 0.48 -0.75 4.63 4.42 1aabA20 ASP 61 HB2 -0.03 0.11 0.16 -0.04 2.71 2.91 1aabA20 ASP 61 HB3 -0.07 0.16 0.11 -0.04 2.70 2.86 1aabA20 MET 62 H -0.14 0.30 -0.26 -0.55 8.47 7.82 1aabA20 MET 62 HA -0.23 0.09 0.52 -0.75 4.52 4.15 1aabA20 MET 62 HB2 -0.61 0.08 0.15 -0.04 2.15 1.73 1aabA20 MET 62 HB3 -1.07 -0.02 0.00 -0.04 2.03 0.90 1aabA20 MET 62 HG2 -0.14 -0.02 0.03 -0.04 2.63 2.46 1aabA20 MET 62 HG3 -0.16 0.21 0.13 -0.04 2.56 2.69 1aabA20 MET 62 HE3 0.17 -0.00 -0.03 -0.04 2.10 2.19 1aabA20 ALA 63 H -0.33 0.50 -0.17 -0.55 8.40 7.86 1aabA20 ALA 63 HA -0.06 0.04 0.34 -0.75 4.34 3.91 1aabA20 ALA 63 HB3 0.08 0.03 -0.18 -0.04 1.41 1.30 1aabA20 LYS 64 H -0.07 0.25 -0.72 -0.55 8.42 7.33 1aabA20 LYS 64 HA 0.01 0.05 0.50 -0.75 4.32 4.13 1aabA20 LYS 64 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 1aabA20 LYS 64 HB3 -0.02 0.09 0.20 -0.04 1.79 2.02 1aabA20 LYS 64 HG2 0.00 0.00 -0.18 -0.04 1.46 1.24 1aabA20 LYS 64 HG3 0.01 -0.05 0.08 -0.04 1.46 1.46 1aabA20 LYS 64 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1aabA20 LYS 64 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 1aabA20 LYS 64 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1aabA20 LYS 64 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1aabA20 ALA 65 H -0.07 0.38 -0.26 -0.55 8.40 7.91 1aabA20 ALA 65 HA 0.01 0.07 0.55 -0.75 4.34 4.21 1aabA20 ALA 65 HB3 -0.02 0.03 0.17 -0.04 1.41 1.54 1aabA20 ASP 66 H 0.01 0.72 0.03 -0.55 8.40 8.61 1aabA20 ASP 66 HA 0.12 0.02 0.37 -0.75 4.63 4.39 1aabA20 ASP 66 HB2 0.35 0.04 0.10 -0.04 2.71 3.17 1aabA20 ASP 66 HB3 0.24 0.15 0.11 -0.04 2.70 3.16 1aabA20 LYS 67 H 0.06 0.37 -0.62 -0.55 8.42 7.68 1aabA20 LYS 67 HA 0.07 -0.04 0.43 -0.75 4.32 4.03 1aabA20 LYS 67 HB2 0.03 0.19 0.18 -0.04 1.87 2.23 1aabA20 LYS 67 HB3 0.04 0.18 0.11 -0.04 1.79 2.07 1aabA20 LYS 67 HG2 0.05 -0.04 -0.06 -0.04 1.46 1.36 1aabA20 LYS 67 HG3 0.00 -0.04 0.09 -0.04 1.46 1.48 1aabA20 LYS 67 HD2 0.01 -0.01 0.01 -0.04 1.69 1.67 1aabA20 LYS 67 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 1aabA20 LYS 67 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1aabA20 LYS 67 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 1aabA20 ALA 68 H 0.06 0.46 -0.29 -0.55 8.40 8.08 1aabA20 ALA 68 HA 0.06 0.03 0.59 -0.75 4.34 4.26 1aabA20 ALA 68 HB3 0.03 0.04 0.15 -0.04 1.41 1.59 1aabA20 ARG 69 H 0.07 0.54 -0.00 -0.55 8.46 8.52 1aabA20 ARG 69 HA 0.04 0.06 0.42 -0.75 4.34 4.10 1aabA20 ARG 69 HB2 0.08 -0.00 0.11 -0.04 1.90 2.05 1aabA20 ARG 69 HB3 0.04 0.00 0.08 -0.04 1.80 1.88 1aabA20 ARG 69 HG2 0.05 0.16 -0.00 -0.04 1.67 1.84 1aabA20 ARG 69 HG3 0.05 -0.03 -0.03 -0.04 1.67 1.62 1aabA20 ARG 69 HD2 0.03 -0.00 -0.02 -0.04 3.22 3.18 1aabA20 ARG 69 HD3 0.02 0.02 0.02 -0.04 3.22 3.25 1aabA20 TYR 70 H 0.17 0.36 -0.62 -0.55 8.29 7.65 1aabA20 TYR 70 HA 0.00 0.00 0.59 -0.75 4.56 4.40 1aabA20 TYR 70 HB2 0.02 -0.14 0.13 -0.04 3.06 3.03 1aabA20 TYR 70 HB3 0.02 0.18 0.23 -0.04 2.98 3.37 1aabA20 TYR 70 HD2 0.00 -0.16 -0.16 -0.04 7.15 6.79 1aabA20 TYR 70 HE2 -0.00 0.05 -0.17 -0.04 6.85 6.69 1aabA20 GLU 71 H 0.23 0.54 0.09 -0.55 8.60 8.91 1aabA20 GLU 71 HA 0.10 0.03 0.45 -0.75 4.29 4.12 1aabA20 GLU 71 HB2 0.09 0.04 0.23 -0.04 2.09 2.41 1aabA20 GLU 71 HB3 0.08 -0.02 0.04 -0.04 1.99 2.06 1aabA20 GLU 71 HG2 0.20 -0.03 0.07 -0.04 2.34 2.53 1aabA20 GLU 71 HG3 0.24 0.12 0.20 -0.04 2.34 2.86 1aabA20 ARG 72 H 0.04 0.56 -0.01 -0.55 8.46 8.51 1aabA20 ARG 72 HA 0.01 0.01 0.35 -0.75 4.34 3.96 1aabA20 ARG 72 HB2 0.02 0.04 0.13 -0.04 1.90 2.05 1aabA20 ARG 72 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 1aabA20 ARG 72 HG2 0.01 -0.03 -0.06 -0.04 1.67 1.56 1aabA20 ARG 72 HG3 0.01 0.04 -0.07 -0.04 1.67 1.60 1aabA20 ARG 72 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 1aabA20 ARG 72 HD3 0.02 -0.03 0.04 -0.04 3.22 3.21 1aabA20 GLU 73 H -0.04 0.18 -0.68 -0.55 8.60 7.51 1aabA20 GLU 73 HA -0.03 0.11 0.45 -0.75 4.29 4.06 1aabA20 GLU 73 HB2 -0.14 0.12 0.18 -0.04 2.09 2.20 1aabA20 GLU 73 HB3 -0.13 -0.00 0.00 -0.04 1.99 1.82 1aabA20 GLU 73 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.27 1aabA20 GLU 73 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.31 1aabA20 MET 74 H -0.14 0.31 -0.22 -0.55 8.47 7.87 1aabA20 MET 74 HA -0.09 -0.00 0.47 -0.75 4.52 4.14 1aabA20 MET 74 HB2 -0.27 0.11 0.20 -0.04 2.15 2.15 1aabA20 MET 74 HB3 -0.02 0.02 0.20 -0.04 2.03 2.19 1aabA20 MET 74 HG2 0.04 -0.03 -0.01 -0.04 2.63 2.59 1aabA20 MET 74 HG3 -0.00 -0.04 0.05 -0.04 2.56 2.53 1aabA20 MET 74 HE3 -0.02 0.00 0.05 -0.04 2.10 2.09 1aabA20 LYS 75 H -0.01 0.58 -0.06 -0.55 8.42 8.38 1aabA20 LYS 75 HA 0.01 0.01 0.37 -0.75 4.32 3.95 1aabA20 LYS 75 HB2 0.01 0.11 0.01 -0.04 1.87 1.96 1aabA20 LYS 75 HB3 0.01 -0.05 0.15 -0.04 1.79 1.86 1aabA20 LYS 75 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 1aabA20 LYS 75 HG3 0.02 0.16 0.07 -0.04 1.46 1.67 1aabA20 LYS 75 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1aabA20 LYS 75 HD3 0.02 -0.02 0.01 -0.04 1.68 1.64 1aabA20 LYS 75 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.96 1aabA20 LYS 75 HE3 0.03 -0.03 -0.07 -0.04 2.99 2.88 1aabA20 THR 76 H 0.02 0.21 -1.59 -0.55 8.28 6.37 1aabA20 THR 76 HA 0.02 0.07 0.61 -0.75 4.39 4.34 1aabA20 THR 76 HB 0.02 -0.08 0.18 -0.04 4.32 4.40 1aabA20 THR 76 HG23 0.01 0.00 -0.24 -0.04 1.22 0.95 1aabA20 TYR 77 H 0.06 0.20 -0.08 -0.55 8.29 7.92 1aabA20 TYR 77 HA -0.03 0.13 0.74 -0.75 4.56 4.65 1aabA20 TYR 77 HB2 -0.06 0.17 -0.02 -0.04 3.06 3.12 1aabA20 TYR 77 HB3 -0.06 -0.11 0.28 -0.04 2.98 3.04 1aabA20 TYR 77 HD2 -0.04 0.00 0.06 -0.04 7.15 7.13 1aabA20 TYR 77 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 1aabA20 ILE 78 H 0.10 0.09 0.17 -0.55 8.25 8.07 1aabA20 ILE 78 HA -0.12 -0.03 0.44 -0.75 4.18 3.72 1aabA20 ILE 78 HB -0.11 0.13 -0.14 -0.04 1.89 1.72 1aabA20 ILE 78 HG12 -0.03 -0.02 -0.03 -0.04 1.49 1.37 1aabA20 ILE 78 HG13 -0.02 -0.02 0.07 -0.04 1.21 1.20 1aabA20 ILE 78 HG23 -0.08 -0.01 -0.04 -0.04 0.93 0.76 1aabA20 ILE 78 HD13 0.02 -0.06 -0.03 -0.04 0.88 0.77 1aabA20 PRO 79 HA -0.37 0.10 0.34 -0.51 4.44 4.00 1aabA20 PRO 79 HB2 -0.06 -0.06 0.03 -0.04 2.28 2.15 1aabA20 PRO 79 HB3 -0.05 -0.01 0.11 -0.04 2.02 2.02 1aabA20 PRO 79 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 1aabA20 PRO 79 HG3 0.12 0.01 0.08 -0.04 2.03 2.20 1aabA20 PRO 79 HD2 -0.07 0.08 0.22 -0.04 3.68 3.87 1aabA20 PRO 79 HD3 -0.07 0.06 0.20 -0.04 3.65 3.80 1aabA20 PRO 80 HA -0.07 0.15 0.39 -0.51 4.44 4.40 1aabA20 PRO 80 HB2 -0.03 0.04 0.08 -0.04 2.28 2.32 1aabA20 PRO 80 HB3 -0.05 0.05 0.12 -0.04 2.02 2.10 1aabA20 PRO 80 HG2 -0.03 0.03 -0.03 -0.04 2.03 1.95 1aabA20 PRO 80 HG3 -0.04 0.05 0.05 -0.04 2.03 2.05 1aabA20 PRO 80 HD2 -0.07 -0.02 0.16 -0.04 3.68 3.71 1aabA20 PRO 80 HD3 -0.12 0.21 0.19 -0.04 3.65 3.88 1aabA20 LYS 81 H -0.03 0.12 0.05 -0.55 8.42 8.00 1aabA20 LYS 81 HA -0.02 0.04 0.41 -0.75 4.32 4.00 1aabA20 LYS 81 HB2 -0.02 0.04 0.17 -0.04 1.87 2.02 1aabA20 LYS 81 HB3 -0.01 0.01 0.09 -0.04 1.79 1.84 1aabA20 LYS 81 HG2 -0.02 -0.04 0.07 -0.04 1.46 1.42 1aabA20 LYS 81 HG3 -0.02 -0.00 0.05 -0.04 1.46 1.45 1aabA20 LYS 81 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 1aabA20 LYS 81 HD3 -0.02 0.03 0.00 -0.04 1.68 1.66 1aabA20 LYS 81 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 1aabA20 LYS 81 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1aabA20 GLY 82 H -0.02 0.43 0.28 -0.55 8.43 8.57 1aabA20 GLY 82 HA2 -0.01 -0.04 0.29 -0.51 4.01 3.75 1aabA20 GLY 82 HA3 -0.01 0.01 0.39 -0.51 4.01 3.89 1aabA20 GLU 83 H -0.02 0.11 -0.36 -0.55 8.60 7.78 1aabA20 GLU 83 HA -0.01 0.01 0.08 -0.75 4.29 3.62 1aabA20 GLU 83 HB2 0.01 -0.08 -0.32 -0.04 2.09 1.66 1aabA20 GLU 83 HB3 0.00 0.17 0.05 -0.04 1.99 2.17 1aabA20 GLU 83 HG2 0.01 0.02 0.03 -0.04 2.34 2.35 1aabA20 GLU 83 HG3 0.02 -0.06 0.01 -0.04 2.34 2.28