============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 30 1.040 4.291 3.853 -3.907 -99.200 -91.000 TRP6 30 1.020 4.191 1.986 -2.469 -99.200 -91.000 TYR 44 0.840 5.311 8.272 -0.999 -99.200 -91.000 HIS 47 0.900 -6.834 -0.723 3.238 -99.200 -91.000 TRP 55 1.040 -1.949 -6.099 5.974 -99.200 -91.000 TRP6 55 1.020 -2.372 -8.249 5.102 -99.200 -91.000 HIS 56 0.900 -5.637 0.295 7.984 -99.200 -91.000 TYR 75 0.840 -1.753 -12.171 0.689 -99.200 -91.000 PHE 90 1.000 -6.685 5.147 0.264 -99.200 -91.000 HIS 94 0.900 -2.265 -1.546 -8.749 -99.200 -91.000 PHE 96 1.000 0.330 -6.475 -7.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5aA9 GLY 1 HA2 -0.02 -0.01 0.22 -0.51 4.01 3.70 1x5aA9 GLY 1 HA3 -0.04 -0.06 0.25 -0.51 4.01 3.65 1x5aA9 SER 2 H -0.04 0.15 0.11 -0.55 8.46 8.12 1x5aA9 SER 2 HA -0.02 0.09 0.46 -0.75 4.49 4.26 1x5aA9 SER 2 HB2 -0.03 -0.01 0.15 -0.04 3.95 4.02 1x5aA9 SER 2 HB3 -0.03 -0.00 0.11 -0.04 3.93 3.97 1x5aA9 SER 3 H -0.03 0.24 -0.70 -0.55 8.46 7.41 1x5aA9 SER 3 HA -0.02 0.10 0.60 -0.75 4.49 4.42 1x5aA9 SER 3 HB2 -0.04 -0.01 -0.15 -0.04 3.95 3.71 1x5aA9 SER 3 HB3 -0.03 -0.02 0.01 -0.04 3.93 3.85 1x5aA9 GLY 4 H -0.02 0.11 0.08 -0.55 8.43 8.05 1x5aA9 GLY 4 HA2 -0.02 0.09 0.48 -0.51 4.01 4.06 1x5aA9 GLY 4 HA3 -0.02 -0.01 0.33 -0.51 4.01 3.80 1x5aA9 SER 5 H -0.02 0.28 0.22 -0.55 8.46 8.39 1x5aA9 SER 5 HA -0.02 0.13 0.95 -0.75 4.49 4.79 1x5aA9 SER 5 HB2 -0.03 0.04 -0.07 -0.04 3.95 3.84 1x5aA9 SER 5 HB3 -0.03 0.09 0.21 -0.04 3.93 4.16 1x5aA9 SER 6 H -0.02 0.21 0.02 -0.55 8.46 8.13 1x5aA9 SER 6 HA -0.01 0.15 0.56 -0.75 4.49 4.43 1x5aA9 SER 6 HB2 -0.01 0.00 0.18 -0.04 3.95 4.08 1x5aA9 SER 6 HB3 -0.01 -0.00 0.05 -0.04 3.93 3.93 1x5aA9 GLY 7 H -0.02 0.43 -0.78 -0.55 8.43 7.51 1x5aA9 GLY 7 HA2 -0.01 0.10 0.70 -0.51 4.01 4.29 1x5aA9 GLY 7 HA3 -0.01 0.02 0.17 -0.51 4.01 3.68 1x5aA9 ALA 8 H -0.01 0.13 0.10 -0.55 8.40 8.07 1x5aA9 ALA 8 HA -0.01 0.11 0.61 -0.75 4.34 4.29 1x5aA9 ALA 8 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 1x5aA9 GLU 9 H -0.01 0.17 0.15 -0.55 8.60 8.37 1x5aA9 GLU 9 HA -0.01 0.06 0.40 -0.75 4.29 3.98 1x5aA9 GLU 9 HB2 -0.01 0.01 0.01 -0.04 2.09 2.06 1x5aA9 GLU 9 HB3 -0.02 0.06 0.12 -0.04 1.99 2.10 1x5aA9 GLU 9 HG2 -0.00 -0.06 0.19 -0.04 2.34 2.43 1x5aA9 GLU 9 HG3 0.01 -0.02 0.13 -0.04 2.34 2.42 1x5aA9 SER 10 H -0.00 0.25 0.25 -0.55 8.46 8.41 1x5aA9 SER 10 HA 0.00 0.06 0.52 -0.75 4.49 4.32 1x5aA9 SER 10 HB2 -0.00 0.00 0.21 -0.04 3.95 4.13 1x5aA9 SER 10 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 1x5aA9 LEU 11 H 0.01 0.37 0.23 -0.55 8.37 8.42 1x5aA9 LEU 11 HA 0.00 0.12 0.70 -0.75 4.35 4.42 1x5aA9 LEU 11 HB2 0.01 0.07 -0.39 -0.04 1.64 1.29 1x5aA9 LEU 11 HB3 0.02 0.00 -0.12 -0.04 1.64 1.50 1x5aA9 LEU 11 HG 0.01 -0.32 -0.01 -0.04 1.64 1.28 1x5aA9 LEU 11 HD13 -0.00 0.05 0.01 -0.04 0.93 0.95 1x5aA9 LEU 11 HD23 0.04 -0.04 -0.16 -0.04 0.89 0.68 1x5aA9 SER 12 H 0.01 0.16 0.12 -0.55 8.46 8.19 1x5aA9 SER 12 HA 0.01 0.12 0.47 -0.75 4.49 4.34 1x5aA9 SER 12 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 1x5aA9 SER 12 HB3 0.02 -0.06 0.11 -0.04 3.93 3.96 1x5aA9 GLY 13 H 0.02 0.01 -0.03 -0.55 8.43 7.89 1x5aA9 GLY 13 HA2 0.04 0.08 0.29 -0.51 4.01 3.90 1x5aA9 GLY 13 HA3 0.04 0.10 0.49 -0.51 4.01 4.12 1x5aA9 LEU 14 H 0.02 0.11 -0.05 -0.55 8.37 7.90 1x5aA9 LEU 14 HA 0.06 0.25 0.76 -0.75 4.35 4.67 1x5aA9 LEU 14 HB2 -0.05 -0.06 0.16 -0.04 1.64 1.65 1x5aA9 LEU 14 HB3 -0.18 0.10 0.18 -0.04 1.64 1.70 1x5aA9 LEU 14 HG -0.01 -0.07 -0.25 -0.04 1.64 1.27 1x5aA9 LEU 14 HD13 -0.10 0.02 0.02 -0.04 0.93 0.82 1x5aA9 LEU 14 HD23 -0.11 0.05 -0.14 -0.04 0.89 0.65 1x5aA9 SER 15 H 0.08 0.15 -0.29 -0.55 8.46 7.86 1x5aA9 SER 15 HA 0.13 0.15 0.81 -0.75 4.49 4.82 1x5aA9 SER 15 HB2 0.09 -0.04 0.11 -0.04 3.95 4.07 1x5aA9 SER 15 HB3 0.15 0.12 0.02 -0.04 3.93 4.19 1x5aA9 LEU 16 H -0.37 0.19 0.13 -0.55 8.37 7.77 1x5aA9 LEU 16 HA 0.11 0.01 0.25 -0.75 4.35 3.96 1x5aA9 LEU 16 HB2 -1.08 0.05 0.08 -0.04 1.64 0.65 1x5aA9 LEU 16 HB3 0.03 0.01 -0.07 -0.04 1.64 1.58 1x5aA9 LEU 16 HG -0.28 -0.01 -0.04 -0.04 1.64 1.27 1x5aA9 LEU 16 HD13 -0.06 -0.03 -0.28 -0.04 0.93 0.53 1x5aA9 LEU 16 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.64 1x5aA9 LYS 17 H 0.10 0.08 0.22 -0.55 8.42 8.27 1x5aA9 LYS 17 HA 0.19 0.19 0.83 -0.75 4.32 4.78 1x5aA9 LYS 17 HB2 0.07 -0.01 0.09 -0.04 1.87 1.98 1x5aA9 LYS 17 HB3 0.08 0.15 -0.06 -0.04 1.79 1.92 1x5aA9 LYS 17 HG2 0.02 0.16 0.19 -0.04 1.46 1.79 1x5aA9 LYS 17 HG3 -0.00 -0.09 -0.47 -0.04 1.46 0.86 1x5aA9 LYS 17 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1x5aA9 LYS 17 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.52 1x5aA9 LYS 17 HE2 -0.00 -0.00 -0.34 -0.04 2.99 2.60 1x5aA9 LYS 17 HE3 0.02 0.02 -0.08 -0.04 2.99 2.91 1x5aA9 LEU 18 H 0.09 0.20 0.10 -0.55 8.37 8.22 1x5aA9 LEU 18 HA -0.25 0.17 0.82 -0.75 4.35 4.34 1x5aA9 LEU 18 HB2 -0.04 0.01 0.04 -0.04 1.64 1.60 1x5aA9 LEU 18 HB3 0.06 0.01 0.19 -0.04 1.64 1.86 1x5aA9 LEU 18 HG -0.02 -0.01 -0.32 -0.04 1.64 1.25 1x5aA9 LEU 18 HD13 -0.16 0.01 -0.16 -0.04 0.93 0.58 1x5aA9 LEU 18 HD23 0.08 -0.00 0.00 -0.04 0.89 0.93 1x5aA9 VAL 19 H -0.09 0.53 0.36 -0.55 8.24 8.49 1x5aA9 VAL 19 HA -0.03 0.07 0.47 -0.75 4.13 3.89 1x5aA9 VAL 19 HB -0.06 0.04 -0.27 -0.04 2.12 1.79 1x5aA9 VAL 19 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.64 1x5aA9 VAL 19 HG23 -0.05 -0.02 -0.14 -0.04 0.95 0.70 1x5aA9 LYS 20 H -0.06 0.34 0.19 -0.55 8.42 8.34 1x5aA9 LYS 20 HA -0.02 0.21 0.88 -0.75 4.32 4.63 1x5aA9 LYS 20 HB2 -0.02 0.06 -0.12 -0.04 1.87 1.74 1x5aA9 LYS 20 HB3 -0.03 -0.11 0.06 -0.04 1.79 1.67 1x5aA9 LYS 20 HG2 -0.02 -0.05 -0.41 -0.04 1.46 0.94 1x5aA9 LYS 20 HG3 -0.01 0.07 -0.06 -0.04 1.46 1.41 1x5aA9 LYS 20 HD2 -0.02 -0.05 -0.10 -0.04 1.69 1.48 1x5aA9 LYS 20 HD3 -0.01 -0.00 -0.12 -0.04 1.68 1.50 1x5aA9 LYS 20 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1x5aA9 LYS 20 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 1x5aA9 LYS 21 H -0.01 0.21 0.10 -0.55 8.42 8.17 1x5aA9 LYS 21 HA -0.01 0.14 0.94 -0.75 4.32 4.64 1x5aA9 LYS 21 HB2 0.02 0.05 0.04 -0.04 1.87 1.95 1x5aA9 LYS 21 HB3 0.02 -0.01 0.14 -0.04 1.79 1.89 1x5aA9 LYS 21 HG2 0.03 -0.05 -0.19 -0.04 1.46 1.20 1x5aA9 LYS 21 HG3 0.04 -0.04 -0.13 -0.04 1.46 1.28 1x5aA9 LYS 21 HD2 0.05 0.03 -0.25 -0.04 1.69 1.48 1x5aA9 LYS 21 HD3 0.06 0.09 0.01 -0.04 1.68 1.79 1x5aA9 LYS 21 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.97 1x5aA9 LYS 21 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.90 1x5aA9 GLU 22 H 0.01 0.41 0.35 -0.55 8.60 8.82 1x5aA9 GLU 22 HA 0.01 0.20 0.80 -0.75 4.29 4.55 1x5aA9 GLU 22 HB2 -0.01 0.10 -0.10 -0.04 2.09 2.04 1x5aA9 GLU 22 HB3 0.00 -0.17 0.01 -0.04 1.99 1.80 1x5aA9 GLU 22 HG2 -0.00 0.15 -0.46 -0.04 2.34 1.99 1x5aA9 GLU 22 HG3 -0.01 -0.05 -0.19 -0.04 2.34 2.06 1x5aA9 PRO 23 HA 0.05 0.13 0.45 -0.51 4.44 4.57 1x5aA9 PRO 23 HB2 0.03 0.06 -0.09 -0.04 2.28 2.24 1x5aA9 PRO 23 HB3 0.03 0.17 -0.08 -0.04 2.02 2.10 1x5aA9 PRO 23 HG2 0.02 -0.01 0.05 -0.04 2.03 2.04 1x5aA9 PRO 23 HG3 0.02 0.13 0.04 -0.04 2.03 2.17 1x5aA9 PRO 23 HD2 0.01 0.09 0.22 -0.04 3.68 3.95 1x5aA9 PRO 23 HD3 0.02 0.19 0.18 -0.04 3.65 4.00 1x5aA9 ARG 24 H 0.01 0.10 -0.20 -0.55 8.46 7.82 1x5aA9 ARG 24 HA 0.01 0.23 0.55 -0.75 4.34 4.37 1x5aA9 ARG 24 HB2 -0.00 -0.02 0.04 -0.04 1.90 1.88 1x5aA9 ARG 24 HB3 -0.01 -0.09 0.20 -0.04 1.80 1.86 1x5aA9 ARG 24 HG2 0.02 0.30 -0.09 -0.04 1.67 1.86 1x5aA9 ARG 24 HG3 0.02 -0.13 -0.47 -0.04 1.67 1.05 1x5aA9 ARG 24 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 1x5aA9 ARG 24 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.12 1x5aA9 GLN 25 H -0.00 0.31 -0.36 -0.55 8.47 7.87 1x5aA9 GLN 25 HA -0.04 0.31 0.57 -0.75 4.36 4.45 1x5aA9 GLN 25 HB2 -0.02 0.07 -0.18 -0.04 2.15 1.99 1x5aA9 GLN 25 HB3 -0.01 -0.09 -0.15 -0.04 2.02 1.72 1x5aA9 GLN 25 HG2 -0.02 -0.03 -0.19 -0.04 2.40 2.11 1x5aA9 GLN 25 HG3 -0.02 0.20 0.06 -0.04 2.39 2.58 1x5aA9 GLN 25 HE21 -0.02 -0.02 -0.17 -0.04 6.97 6.72 1x5aA9 GLN 25 HE22 -0.02 -0.01 -0.10 -0.04 7.69 7.52 1x5aA9 LEU 26 H -0.03 0.55 0.23 -0.55 8.37 8.58 1x5aA9 LEU 26 HA -0.04 0.23 0.82 -0.75 4.35 4.60 1x5aA9 LEU 26 HB2 -0.05 -0.06 -0.05 -0.04 1.64 1.44 1x5aA9 LEU 26 HB3 -0.08 0.02 -0.06 -0.04 1.64 1.47 1x5aA9 LEU 26 HG -0.02 0.11 -0.32 -0.04 1.64 1.37 1x5aA9 LEU 26 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 1x5aA9 LEU 26 HD23 -0.02 -0.03 0.13 -0.04 0.89 0.93 1x5aA9 GLU 27 H -0.06 0.60 0.33 -0.55 8.60 8.92 1x5aA9 GLU 27 HA -0.03 0.31 1.17 -0.75 4.29 4.99 1x5aA9 GLU 27 HB2 -0.04 0.01 -0.01 -0.04 2.09 2.02 1x5aA9 GLU 27 HB3 -0.05 -0.18 0.16 -0.04 1.99 1.88 1x5aA9 GLU 27 HG2 -0.06 0.02 -0.13 -0.04 2.34 2.12 1x5aA9 GLU 27 HG3 -0.04 0.02 -0.01 -0.04 2.34 2.27 1x5aA9 LEU 28 H -0.03 0.45 0.35 -0.55 8.37 8.60 1x5aA9 LEU 28 HA -0.07 0.15 1.05 -0.75 4.35 4.72 1x5aA9 LEU 28 HB2 0.20 -0.05 -0.00 -0.04 1.64 1.75 1x5aA9 LEU 28 HB3 -0.01 0.13 0.22 -0.04 1.64 1.94 1x5aA9 LEU 28 HG -0.07 -0.05 -0.36 -0.04 1.64 1.12 1x5aA9 LEU 28 HD13 -0.05 -0.00 -0.15 -0.04 0.93 0.69 1x5aA9 LEU 28 HD23 -0.53 0.02 -0.11 -0.04 0.89 0.22 1x5aA9 THR 29 H 0.01 0.28 0.24 -0.55 8.28 8.26 1x5aA9 THR 29 HA -0.50 0.28 0.88 -0.75 4.39 4.30 1x5aA9 THR 29 HB -0.19 -0.00 -0.19 -0.04 4.32 3.90 1x5aA9 THR 29 HG23 -0.06 -0.01 -0.06 -0.04 1.22 1.05 1x5aA9 TRP 30 H -0.91 0.83 0.21 -0.55 7.97 7.55 1x5aA9 TRP 30 HA -0.07 0.17 0.90 -0.75 4.62 4.86 1x5aA9 TRP 30 HB2 -0.10 -0.04 -0.16 -0.04 3.23 2.89 1x5aA9 TRP 30 HB3 -0.09 -0.05 -0.32 -0.04 3.23 2.73 1x5aA9 TRP 30 HD1 -0.36 0.04 -0.04 -0.04 7.22 6.82 1x5aA9 TRP 30 HE1 -0.79 0.02 -0.14 -0.04 10.20 9.26 1x5aA9 TRP 30 HE3 -0.07 -0.14 -0.29 -0.04 7.59 7.04 1x5aA9 TRP 30 HZ2 0.05 0.09 -0.23 -0.04 7.44 7.32 1x5aA9 TRP 30 HZ3 -0.02 -0.06 -0.25 -0.04 7.13 6.76 1x5aA9 TRP 30 HH2 0.04 -0.01 -0.37 -0.04 7.19 6.81 1x5aA9 ALA 31 H 0.05 0.08 0.09 -0.55 8.40 8.08 1x5aA9 ALA 31 HA -0.05 0.19 0.95 -0.75 4.34 4.68 1x5aA9 ALA 31 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.32 1x5aA9 GLY 32 H 0.04 -0.04 0.15 -0.55 8.43 8.04 1x5aA9 GLY 32 HA2 0.05 -0.08 0.32 -0.51 4.01 3.79 1x5aA9 GLY 32 HA3 0.04 0.27 0.94 -0.51 4.01 4.74 1x5aA9 SER 33 H 0.03 0.16 0.20 -0.55 8.46 8.30 1x5aA9 SER 33 HA 0.02 0.06 0.47 -0.75 4.49 4.28 1x5aA9 SER 33 HB2 0.02 0.00 0.17 -0.04 3.95 4.10 1x5aA9 SER 33 HB3 0.02 0.00 0.23 -0.04 3.93 4.14 1x5aA9 ARG 34 H 0.02 0.15 0.04 -0.55 8.46 8.12 1x5aA9 ARG 34 HA 0.01 0.20 0.67 -0.75 4.34 4.47 1x5aA9 ARG 34 HB2 0.01 0.06 0.01 -0.04 1.90 1.94 1x5aA9 ARG 34 HB3 0.01 0.02 -0.18 -0.04 1.80 1.60 1x5aA9 ARG 34 HG2 0.01 -0.02 -0.07 -0.04 1.67 1.55 1x5aA9 ARG 34 HG3 0.01 -0.08 0.04 -0.04 1.67 1.60 1x5aA9 ARG 34 HD2 0.01 -0.05 -0.19 -0.04 3.22 2.95 1x5aA9 ARG 34 HD3 0.01 0.11 -0.86 -0.04 3.22 2.44 1x5aA9 PRO 35 HA 0.02 0.07 0.43 -0.51 4.44 4.45 1x5aA9 PRO 35 HB2 0.01 -0.00 -0.01 -0.04 2.28 2.24 1x5aA9 PRO 35 HB3 0.01 0.04 0.06 -0.04 2.02 2.08 1x5aA9 PRO 35 HG2 0.01 0.02 0.14 -0.04 2.03 2.15 1x5aA9 PRO 35 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1x5aA9 PRO 35 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 1x5aA9 PRO 35 HD3 0.01 0.17 0.09 -0.04 3.65 3.87 1x5aA9 ARG 36 H 0.03 0.22 0.14 -0.55 8.46 8.29 1x5aA9 ARG 36 HA 0.02 0.09 0.71 -0.75 4.34 4.41 1x5aA9 ARG 36 HB2 0.02 0.07 -0.22 -0.04 1.90 1.73 1x5aA9 ARG 36 HB3 0.02 0.01 0.09 -0.04 1.80 1.88 1x5aA9 ARG 36 HG2 0.02 -0.03 -0.17 -0.04 1.67 1.45 1x5aA9 ARG 36 HG3 0.01 0.01 -0.08 -0.04 1.67 1.57 1x5aA9 ARG 36 HD2 0.01 0.00 -0.05 -0.04 3.22 3.15 1x5aA9 ARG 36 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 1x5aA9 ASN 37 H 0.02 0.25 0.09 -0.55 8.53 8.34 1x5aA9 ASN 37 HA 0.02 0.25 0.82 -0.75 4.76 5.10 1x5aA9 ASN 37 HB2 0.02 -0.05 -0.04 -0.04 2.88 2.77 1x5aA9 ASN 37 HB3 0.03 0.00 -0.01 -0.04 2.79 2.77 1x5aA9 ASN 37 HD21 0.03 -0.05 -0.09 -0.04 7.03 6.89 1x5aA9 ASN 37 HD22 0.05 0.04 -0.09 -0.04 7.74 7.70 1x5aA9 PRO 38 HA 0.01 0.09 0.44 -0.51 4.44 4.47 1x5aA9 PRO 38 HB2 0.01 0.07 -0.03 -0.04 2.28 2.29 1x5aA9 PRO 38 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1x5aA9 PRO 38 HG2 0.01 0.06 -0.01 -0.04 2.03 2.06 1x5aA9 PRO 38 HG3 0.01 0.07 0.05 -0.04 2.03 2.11 1x5aA9 PRO 38 HD2 0.02 0.11 0.18 -0.04 3.68 3.95 1x5aA9 PRO 38 HD3 0.02 0.18 0.13 -0.04 3.65 3.94 1x5aA9 GLY 39 H 0.01 0.06 -0.27 -0.55 8.43 7.68 1x5aA9 GLY 39 HA2 0.01 -0.04 0.23 -0.51 4.01 3.70 1x5aA9 GLY 39 HA3 0.00 0.21 0.80 -0.51 4.01 4.51 1x5aA9 GLY 40 H 0.01 0.05 -0.02 -0.55 8.43 7.92 1x5aA9 GLY 40 HA2 -0.00 -0.04 0.38 -0.51 4.01 3.83 1x5aA9 GLY 40 HA3 -0.00 0.24 0.86 -0.51 4.01 4.59 1x5aA9 ASN 41 H 0.00 0.03 0.15 -0.55 8.53 8.16 1x5aA9 ASN 41 HA 0.02 0.00 0.37 -0.75 4.76 4.41 1x5aA9 ASN 41 HB2 -0.01 0.12 0.16 -0.04 2.88 3.11 1x5aA9 ASN 41 HB3 0.01 -0.05 0.16 -0.04 2.79 2.88 1x5aA9 ASN 41 HD21 -0.04 0.11 -0.04 -0.04 7.03 7.03 1x5aA9 ASN 41 HD22 -0.03 -0.04 -0.07 -0.04 7.74 7.56 1x5aA9 LEU 42 H -0.04 0.10 0.23 -0.55 8.37 8.12 1x5aA9 LEU 42 HA -0.09 0.19 0.94 -0.75 4.35 4.63 1x5aA9 LEU 42 HB2 -0.00 -0.03 0.11 -0.04 1.64 1.67 1x5aA9 LEU 42 HB3 -0.07 0.06 0.27 -0.04 1.64 1.86 1x5aA9 LEU 42 HG -0.02 0.16 -0.08 -0.04 1.64 1.66 1x5aA9 LEU 42 HD13 0.04 -0.06 -0.04 -0.04 0.93 0.83 1x5aA9 LEU 42 HD23 0.01 0.02 0.06 -0.04 0.89 0.93 1x5aA9 SER 43 H -0.17 0.18 0.22 -0.55 8.46 8.15 1x5aA9 SER 43 HA -0.45 0.24 0.89 -0.75 4.49 4.42 1x5aA9 SER 43 HB2 -0.09 -0.04 0.07 -0.04 3.95 3.84 1x5aA9 SER 43 HB3 -0.09 0.02 0.13 -0.04 3.93 3.95 1x5aA9 TYR 44 H -0.05 0.47 0.32 -0.55 8.29 8.47 1x5aA9 TYR 44 HA 0.05 0.13 0.84 -0.75 4.56 4.82 1x5aA9 TYR 44 HB2 0.36 0.07 -0.13 -0.04 3.06 3.32 1x5aA9 TYR 44 HB3 0.26 -0.07 -0.15 -0.04 2.98 2.98 1x5aA9 TYR 44 HD2 0.18 -0.04 -0.45 -0.04 7.15 6.80 1x5aA9 TYR 44 HE2 0.08 -0.06 -0.05 -0.04 6.85 6.77 1x5aA9 GLU 45 H 0.07 0.73 0.31 -0.55 8.60 9.16 1x5aA9 GLU 45 HA 0.10 0.03 0.96 -0.75 4.29 4.63 1x5aA9 GLU 45 HB2 0.03 -0.03 0.03 -0.04 2.09 2.09 1x5aA9 GLU 45 HB3 -0.01 0.06 0.16 -0.04 1.99 2.16 1x5aA9 GLU 45 HG2 0.17 0.00 -0.10 -0.04 2.34 2.38 1x5aA9 GLU 45 HG3 0.27 0.02 -0.38 -0.04 2.34 2.20 1x5aA9 LEU 46 H 0.14 0.28 0.26 -0.55 8.37 8.50 1x5aA9 LEU 46 HA 0.02 0.24 0.97 -0.75 4.35 4.82 1x5aA9 LEU 46 HB2 0.21 -0.02 0.06 -0.04 1.64 1.85 1x5aA9 LEU 46 HB3 0.19 0.06 0.19 -0.04 1.64 2.03 1x5aA9 LEU 46 HG 0.25 -0.02 -0.12 -0.04 1.64 1.70 1x5aA9 LEU 46 HD13 0.08 -0.04 -0.25 -0.04 0.93 0.68 1x5aA9 LEU 46 HD23 -0.26 0.02 -0.23 -0.04 0.89 0.39 1x5aA9 HIS 47 H 0.12 0.61 0.27 -0.55 8.41 8.86 1x5aA9 HIS 47 HA 0.06 0.02 1.04 -0.75 4.63 5.00 1x5aA9 HIS 47 HB2 0.07 -0.01 -0.18 -0.04 3.26 3.09 1x5aA9 HIS 47 HB3 -0.07 0.04 0.10 -0.04 3.20 3.22 1x5aA9 HIS 47 HD2 -0.42 -0.00 -0.11 -0.04 6.97 6.39 1x5aA9 HIS 47 HE1 -0.23 -0.03 -0.23 -0.04 7.75 7.22 1x5aA9 VAL 48 H -0.10 0.45 0.39 -0.55 8.24 8.43 1x5aA9 VAL 48 HA -0.30 0.33 1.07 -0.75 4.13 4.47 1x5aA9 VAL 48 HB -1.47 0.02 0.13 -0.04 2.12 0.76 1x5aA9 VAL 48 HG13 -0.55 0.01 -0.20 -0.04 0.97 0.19 1x5aA9 VAL 48 HG23 0.02 -0.05 -0.15 -0.04 0.95 0.73 1x5aA9 LEU 49 H -0.35 0.60 0.26 -0.55 8.37 8.33 1x5aA9 LEU 49 HA -0.37 0.05 1.12 -0.75 4.35 4.39 1x5aA9 LEU 49 HB2 -0.28 -0.06 0.13 -0.04 1.64 1.39 1x5aA9 LEU 49 HB3 -0.22 0.12 0.04 -0.04 1.64 1.54 1x5aA9 LEU 49 HG -0.44 0.01 -0.17 -0.04 1.64 1.00 1x5aA9 LEU 49 HD13 -1.07 -0.02 -0.34 -0.04 0.93 -0.54 1x5aA9 LEU 49 HD23 -0.26 -0.00 -0.08 -0.04 0.89 0.51 1x5aA9 ASN 50 H -0.22 0.36 0.15 -0.55 8.53 8.28 1x5aA9 ASN 50 HA -0.16 0.14 0.75 -0.75 4.76 4.74 1x5aA9 ASN 50 HB2 0.19 0.02 0.00 -0.04 2.88 3.06 1x5aA9 ASN 50 HB3 0.11 -0.17 0.12 -0.04 2.79 2.81 1x5aA9 ASN 50 HD21 -0.76 0.06 0.09 -0.04 7.03 6.38 1x5aA9 ASN 50 HD22 -0.83 0.02 0.03 -0.04 7.74 6.92 1x5aA9 GLN 51 H -0.16 0.19 0.24 -0.55 8.47 8.19 1x5aA9 GLN 51 HA -0.08 0.12 0.44 -0.75 4.36 4.09 1x5aA9 GLN 51 HB2 -0.08 -0.07 0.20 -0.04 2.15 2.15 1x5aA9 GLN 51 HB3 -0.05 0.03 0.05 -0.04 2.02 2.00 1x5aA9 GLN 51 HG2 -0.13 0.09 0.16 -0.04 2.40 2.48 1x5aA9 GLN 51 HG3 -0.10 -0.03 0.13 -0.04 2.39 2.36 1x5aA9 GLN 51 HE21 -0.05 -0.01 0.06 -0.04 6.97 6.93 1x5aA9 GLN 51 HE22 -0.05 0.00 0.03 -0.04 7.69 7.63 1x5aA9 ASP 52 H -0.01 -0.01 -0.05 -0.55 8.40 7.79 1x5aA9 ASP 52 HA -0.00 0.26 0.85 -0.75 4.63 4.99 1x5aA9 ASP 52 HB2 0.02 0.01 0.12 -0.04 2.71 2.81 1x5aA9 ASP 52 HB3 0.00 0.04 0.02 -0.04 2.70 2.72 1x5aA9 GLU 53 H 0.04 -0.00 -0.27 -0.55 8.60 7.81 1x5aA9 GLU 53 HA 0.11 0.25 0.86 -0.75 4.29 4.75 1x5aA9 GLU 53 HB2 0.46 -0.04 -0.06 -0.04 2.09 2.41 1x5aA9 GLU 53 HB3 0.31 0.05 0.06 -0.04 1.99 2.37 1x5aA9 GLU 53 HG2 0.13 0.14 -0.26 -0.04 2.34 2.31 1x5aA9 GLU 53 HG3 0.13 -0.25 -0.21 -0.04 2.34 1.97 1x5aA9 GLU 54 H 0.19 0.24 0.11 -0.55 8.60 8.60 1x5aA9 GLU 54 HA -0.14 0.06 0.86 -0.75 4.29 4.31 1x5aA9 GLU 54 HB2 -0.06 0.10 0.02 -0.04 2.09 2.11 1x5aA9 GLU 54 HB3 0.01 -0.04 -0.07 -0.04 1.99 1.85 1x5aA9 GLU 54 HG2 0.04 0.08 -0.31 -0.04 2.34 2.11 1x5aA9 GLU 54 HG3 0.03 -0.00 -0.09 -0.04 2.34 2.24 1x5aA9 TRP 55 H -0.36 0.78 0.35 -0.55 7.97 8.19 1x5aA9 TRP 55 HA -0.13 0.11 0.79 -0.75 4.62 4.63 1x5aA9 TRP 55 HB2 0.04 0.03 0.08 -0.04 3.23 3.34 1x5aA9 TRP 55 HB3 0.02 -0.01 -0.19 -0.04 3.23 3.02 1x5aA9 TRP 55 HD1 0.10 0.01 -0.42 -0.04 7.22 6.87 1x5aA9 TRP 55 HE1 0.05 -0.02 -0.12 -0.04 10.20 10.07 1x5aA9 TRP 55 HE3 0.06 -0.08 -0.22 -0.04 7.59 7.31 1x5aA9 TRP 55 HZ2 -0.06 -0.00 -0.13 -0.04 7.44 7.20 1x5aA9 TRP 55 HZ3 0.18 -0.05 -0.12 -0.04 7.13 7.10 1x5aA9 TRP 55 HH2 0.16 0.00 -0.12 -0.04 7.19 7.19 1x5aA9 HIS 56 H 0.23 0.21 0.22 -0.55 8.41 8.54 1x5aA9 HIS 56 HA 0.16 0.01 1.11 -0.75 4.63 5.17 1x5aA9 HIS 56 HB2 -0.02 0.12 0.05 -0.04 3.26 3.36 1x5aA9 HIS 56 HB3 -0.29 -0.03 0.04 -0.04 3.20 2.88 1x5aA9 HIS 56 HD2 -0.63 0.03 -0.08 -0.04 6.97 6.24 1x5aA9 HIS 56 HE1 0.00 0.00 0.04 -0.04 7.75 7.75 1x5aA9 GLN 57 H 0.25 0.66 0.27 -0.55 8.47 9.11 1x5aA9 GLN 57 HA 0.16 0.10 0.89 -0.75 4.36 4.74 1x5aA9 GLN 57 HB2 0.16 0.05 -0.01 -0.04 2.15 2.31 1x5aA9 GLN 57 HB3 0.25 0.04 -0.13 -0.04 2.02 2.13 1x5aA9 GLN 57 HG2 0.31 -0.05 -0.03 -0.04 2.40 2.58 1x5aA9 GLN 57 HG3 0.22 -0.01 -0.01 -0.04 2.39 2.54 1x5aA9 GLN 57 HE21 0.18 0.01 -0.08 -0.04 6.97 7.04 1x5aA9 GLN 57 HE22 0.32 0.01 -0.14 -0.04 7.69 7.83 1x5aA9 MET 58 H 0.07 0.15 0.18 -0.55 8.47 8.32 1x5aA9 MET 58 HA 0.11 -0.04 0.87 -0.75 4.52 4.70 1x5aA9 MET 58 HB2 0.03 -0.01 0.12 -0.04 2.15 2.24 1x5aA9 MET 58 HB3 0.03 -0.02 0.19 -0.04 2.03 2.20 1x5aA9 MET 58 HG2 0.06 0.22 -0.02 -0.04 2.63 2.84 1x5aA9 MET 58 HG3 0.02 -0.03 -0.03 -0.04 2.56 2.47 1x5aA9 MET 58 HE3 0.01 0.04 -0.22 -0.04 2.10 1.88 1x5aA9 VAL 59 H 0.18 0.56 0.49 -0.55 8.24 8.93 1x5aA9 VAL 59 HA 0.12 0.12 0.99 -0.75 4.13 4.60 1x5aA9 VAL 59 HB 0.19 -0.10 0.17 -0.04 2.12 2.34 1x5aA9 VAL 59 HG13 0.18 0.04 -0.14 -0.04 0.97 1.01 1x5aA9 VAL 59 HG23 0.48 0.08 -0.06 -0.04 0.95 1.41 1x5aA9 LEU 60 H 0.09 0.07 0.24 -0.55 8.37 8.23 1x5aA9 LEU 60 HA -0.04 0.10 0.90 -0.75 4.35 4.56 1x5aA9 LEU 60 HB2 0.02 -0.04 0.14 -0.04 1.64 1.72 1x5aA9 LEU 60 HB3 -0.02 0.05 0.07 -0.04 1.64 1.69 1x5aA9 LEU 60 HG 0.01 -0.03 -0.06 -0.04 1.64 1.52 1x5aA9 LEU 60 HD13 -0.00 0.00 0.00 -0.04 0.93 0.89 1x5aA9 LEU 60 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.78 1x5aA9 GLU 61 H 0.11 -0.06 0.17 -0.55 8.60 8.28 1x5aA9 GLU 61 HA 0.13 0.21 0.71 -0.75 4.29 4.59 1x5aA9 GLU 61 HB2 -0.08 0.01 0.12 -0.04 2.09 2.09 1x5aA9 GLU 61 HB3 0.00 -0.01 0.11 -0.04 1.99 2.06 1x5aA9 GLU 61 HG2 0.04 -0.11 0.21 -0.04 2.34 2.43 1x5aA9 GLU 61 HG3 -0.10 0.14 0.04 -0.04 2.34 2.37 1x5aA9 PRO 62 HA -1.13 0.11 0.35 -0.51 4.44 3.26 1x5aA9 PRO 62 HB2 -0.82 -0.04 0.09 -0.04 2.28 1.47 1x5aA9 PRO 62 HB3 -0.57 0.11 0.19 -0.04 2.02 1.70 1x5aA9 PRO 62 HG2 -0.33 -0.03 -0.03 -0.04 2.03 1.60 1x5aA9 PRO 62 HG3 -0.17 0.05 0.07 -0.04 2.03 1.93 1x5aA9 PRO 62 HD2 -0.10 0.03 0.22 -0.04 3.68 3.78 1x5aA9 PRO 62 HD3 0.09 0.21 0.23 -0.04 3.65 4.14 1x5aA9 ARG 63 H -0.48 -0.01 -0.88 -0.55 8.46 6.54 1x5aA9 ARG 63 HA -0.88 0.28 1.04 -0.75 4.34 4.02 1x5aA9 ARG 63 HB2 -0.22 0.03 0.06 -0.04 1.90 1.73 1x5aA9 ARG 63 HB3 -0.34 -0.03 -0.05 -0.04 1.80 1.33 1x5aA9 ARG 63 HG2 -0.22 -0.11 -0.03 -0.04 1.67 1.28 1x5aA9 ARG 63 HG3 -0.13 -0.01 -0.17 -0.04 1.67 1.32 1x5aA9 ARG 63 HD2 -0.13 0.02 -0.07 -0.04 3.22 3.00 1x5aA9 ARG 63 HD3 -0.16 -0.00 -0.06 -0.04 3.22 2.96 1x5aA9 VAL 64 H -0.12 0.49 0.25 -0.55 8.24 8.31 1x5aA9 VAL 64 HA 0.06 0.09 0.71 -0.75 4.13 4.23 1x5aA9 VAL 64 HB 0.46 0.10 -0.27 -0.04 2.12 2.37 1x5aA9 VAL 64 HG13 0.33 -0.01 -0.06 -0.04 0.97 1.18 1x5aA9 VAL 64 HG23 0.20 0.00 -0.17 -0.04 0.95 0.94 1x5aA9 LEU 65 H 0.04 0.19 0.09 -0.55 8.37 8.15 1x5aA9 LEU 65 HA 0.01 0.30 1.11 -0.75 4.35 5.01 1x5aA9 LEU 65 HB2 -0.01 -0.05 -0.00 -0.04 1.64 1.54 1x5aA9 LEU 65 HB3 0.00 -0.01 0.14 -0.04 1.64 1.74 1x5aA9 LEU 65 HG -0.01 -0.02 -0.07 -0.04 1.64 1.49 1x5aA9 LEU 65 HD13 -0.01 0.02 -0.33 -0.04 0.93 0.57 1x5aA9 LEU 65 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1x5aA9 LEU 66 H 0.02 0.66 0.29 -0.55 8.37 8.80 1x5aA9 LEU 66 HA 0.05 0.13 0.79 -0.75 4.35 4.56 1x5aA9 LEU 66 HB2 0.02 -0.04 0.03 -0.04 1.64 1.61 1x5aA9 LEU 66 HB3 0.11 0.06 -0.04 -0.04 1.64 1.73 1x5aA9 LEU 66 HG 0.11 0.01 -0.18 -0.04 1.64 1.54 1x5aA9 LEU 66 HD13 0.14 -0.00 -0.14 -0.04 0.93 0.89 1x5aA9 LEU 66 HD23 0.31 0.01 -0.16 -0.04 0.89 1.02 1x5aA9 THR 67 H -0.04 0.20 0.15 -0.55 8.28 8.04 1x5aA9 THR 67 HA -0.04 0.26 0.91 -0.75 4.39 4.77 1x5aA9 THR 67 HB -0.04 -0.05 0.16 -0.04 4.32 4.35 1x5aA9 THR 67 HG23 -0.02 0.02 -0.20 -0.04 1.22 0.97 1x5aA9 LYS 68 H -0.05 0.25 0.20 -0.55 8.42 8.27 1x5aA9 LYS 68 HA -0.04 0.04 0.37 -0.75 4.32 3.93 1x5aA9 LYS 68 HB2 -0.12 0.13 -0.30 -0.04 1.87 1.54 1x5aA9 LYS 68 HB3 -0.11 -0.00 0.27 -0.04 1.79 1.91 1x5aA9 LYS 68 HG2 -0.05 0.02 0.07 -0.04 1.46 1.46 1x5aA9 LYS 68 HG3 -0.06 -0.05 -0.05 -0.04 1.46 1.25 1x5aA9 LYS 68 HD2 -0.06 -0.02 -0.00 -0.04 1.69 1.56 1x5aA9 LYS 68 HD3 -0.10 0.01 -0.00 -0.04 1.68 1.55 1x5aA9 LYS 68 HE2 -0.04 0.01 0.02 -0.04 2.99 2.94 1x5aA9 LYS 68 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 1x5aA9 LEU 69 H -0.04 0.07 -0.17 -0.55 8.37 7.69 1x5aA9 LEU 69 HA 0.00 0.19 0.69 -0.75 4.35 4.48 1x5aA9 LEU 69 HB2 -0.05 -0.04 -0.30 -0.04 1.64 1.21 1x5aA9 LEU 69 HB3 -0.21 -0.03 -0.02 -0.04 1.64 1.33 1x5aA9 LEU 69 HG -0.12 -0.08 -0.76 -0.04 1.64 0.64 1x5aA9 LEU 69 HD13 -0.16 -0.03 -0.42 -0.04 0.93 0.28 1x5aA9 LEU 69 HD23 -0.40 0.03 -0.27 -0.04 0.89 0.21 1x5aA9 GLN 70 H 0.31 0.10 0.10 -0.55 8.47 8.43 1x5aA9 GLN 70 HA 0.09 0.20 0.96 -0.75 4.36 4.86 1x5aA9 GLN 70 HB2 0.20 -0.11 0.03 -0.04 2.15 2.24 1x5aA9 GLN 70 HB3 0.10 0.12 -0.04 -0.04 2.02 2.16 1x5aA9 GLN 70 HG2 0.11 -0.03 -0.29 -0.04 2.40 2.14 1x5aA9 GLN 70 HG3 0.08 -0.04 -0.06 -0.04 2.39 2.33 1x5aA9 GLN 70 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.93 1x5aA9 GLN 70 HE22 0.03 -0.03 0.01 -0.04 7.69 7.66 1x5aA9 PRO 71 HA 0.08 0.08 0.55 -0.51 4.44 4.64 1x5aA9 PRO 71 HB2 0.04 -0.04 -0.10 -0.04 2.28 2.14 1x5aA9 PRO 71 HB3 0.04 -0.03 -0.03 -0.04 2.02 1.96 1x5aA9 PRO 71 HG2 0.04 -0.01 0.11 -0.04 2.03 2.13 1x5aA9 PRO 71 HG3 0.03 0.01 0.07 -0.04 2.03 2.10 1x5aA9 PRO 71 HD2 0.06 0.03 0.22 -0.04 3.68 3.95 1x5aA9 PRO 71 HD3 0.05 0.15 0.13 -0.04 3.65 3.94 1x5aA9 ASP 72 H 0.07 0.43 -0.10 -0.55 8.40 8.26 1x5aA9 ASP 72 HA 0.05 0.08 0.20 -0.75 4.63 4.20 1x5aA9 ASP 72 HB2 0.03 -0.09 -0.02 -0.04 2.71 2.59 1x5aA9 ASP 72 HB3 0.03 0.24 0.05 -0.04 2.70 2.98 1x5aA9 THR 73 H 0.11 0.13 -0.04 -0.55 8.28 7.93 1x5aA9 THR 73 HA -0.03 0.15 0.91 -0.75 4.39 4.67 1x5aA9 THR 73 HB 0.21 0.12 0.00 -0.04 4.32 4.61 1x5aA9 THR 73 HG23 -0.43 -0.00 -0.10 -0.04 1.22 0.65 1x5aA9 THR 74 H -0.13 0.13 0.16 -0.55 8.28 7.90 1x5aA9 THR 74 HA 0.04 0.36 0.92 -0.75 4.39 4.95 1x5aA9 THR 74 HB -0.09 -0.07 0.16 -0.04 4.32 4.28 1x5aA9 THR 74 HG23 -0.02 0.02 -0.12 -0.04 1.22 1.05 1x5aA9 TYR 75 H 0.21 0.44 0.21 -0.55 8.29 8.60 1x5aA9 TYR 75 HA -0.01 0.13 0.95 -0.75 4.56 4.87 1x5aA9 TYR 75 HB2 0.12 -0.01 -0.01 -0.04 3.06 3.12 1x5aA9 TYR 75 HB3 0.05 0.02 -0.16 -0.04 2.98 2.85 1x5aA9 TYR 75 HD2 0.08 0.05 -0.16 -0.04 7.15 7.07 1x5aA9 TYR 75 HE2 0.30 0.08 -0.05 -0.04 6.85 7.14 1x5aA9 ILE 76 H -0.03 0.43 0.16 -0.55 8.25 8.26 1x5aA9 ILE 76 HA 0.05 0.32 0.80 -0.75 4.18 4.59 1x5aA9 ILE 76 HB -0.15 -0.03 0.21 -0.04 1.89 1.88 1x5aA9 ILE 76 HG12 -0.09 0.05 0.04 -0.04 1.49 1.45 1x5aA9 ILE 76 HG13 -0.11 -0.00 -0.03 -0.04 1.21 1.03 1x5aA9 ILE 76 HG23 -0.09 0.00 -0.13 -0.04 0.93 0.67 1x5aA9 ILE 76 HD13 -0.07 -0.01 -0.23 -0.04 0.88 0.52 1x5aA9 VAL 77 H 0.15 0.37 0.30 -0.55 8.24 8.51 1x5aA9 VAL 77 HA -0.03 0.21 0.93 -0.75 4.13 4.48 1x5aA9 VAL 77 HB 0.27 0.01 -0.01 -0.04 2.12 2.35 1x5aA9 VAL 77 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.78 1x5aA9 VAL 77 HG23 0.14 0.05 -0.33 -0.04 0.95 0.77 1x5aA9 ARG 78 H -0.03 0.25 0.11 -0.55 8.46 8.23 1x5aA9 ARG 78 HA -0.01 0.08 0.65 -0.75 4.34 4.31 1x5aA9 ARG 78 HB2 0.12 0.02 -0.13 -0.04 1.90 1.88 1x5aA9 ARG 78 HB3 0.03 0.08 -0.26 -0.04 1.80 1.60 1x5aA9 ARG 78 HG2 -0.14 0.07 -0.10 -0.04 1.67 1.46 1x5aA9 ARG 78 HG3 0.04 -0.13 0.16 -0.04 1.67 1.71 1x5aA9 ARG 78 HD2 -0.29 -0.05 -0.10 -0.04 3.22 2.74 1x5aA9 ARG 78 HD3 -0.02 -0.00 -0.13 -0.04 3.22 3.03 1x5aA9 VAL 79 H -0.27 0.19 0.17 -0.55 8.24 7.78 1x5aA9 VAL 79 HA -0.24 0.49 1.11 -0.75 4.13 4.74 1x5aA9 VAL 79 HB -1.51 -0.07 -0.14 -0.04 2.12 0.36 1x5aA9 VAL 79 HG13 -1.67 0.00 -0.17 -0.04 0.97 -0.91 1x5aA9 VAL 79 HG23 -0.73 -0.02 -0.20 -0.04 0.95 -0.04 1x5aA9 ARG 80 H -0.17 0.42 0.27 -0.55 8.46 8.42 1x5aA9 ARG 80 HA -0.19 0.08 0.81 -0.75 4.34 4.29 1x5aA9 ARG 80 HB2 -0.39 0.24 -0.09 -0.04 1.90 1.61 1x5aA9 ARG 80 HB3 -0.48 -0.09 -0.08 -0.04 1.80 1.11 1x5aA9 ARG 80 HG2 -1.96 -0.01 -0.16 -0.04 1.67 -0.50 1x5aA9 ARG 80 HG3 -0.35 -0.03 0.13 -0.04 1.67 1.38 1x5aA9 ARG 80 HD2 -0.25 -0.14 -0.14 -0.04 3.22 2.65 1x5aA9 ARG 80 HD3 -0.24 0.04 -0.76 -0.04 3.22 2.22 1x5aA9 THR 81 H -0.04 0.12 0.14 -0.55 8.28 7.95 1x5aA9 THR 81 HA 0.28 0.23 0.69 -0.75 4.39 4.84 1x5aA9 THR 81 HB 0.06 -0.08 0.18 -0.04 4.32 4.43 1x5aA9 THR 81 HG23 0.11 0.03 -0.04 -0.04 1.22 1.28 1x5aA9 LEU 82 H 0.02 0.34 0.13 -0.55 8.37 8.31 1x5aA9 LEU 82 HA -0.05 0.08 0.59 -0.75 4.35 4.21 1x5aA9 LEU 82 HB2 -0.04 -0.07 0.01 -0.04 1.64 1.50 1x5aA9 LEU 82 HB3 -0.03 0.03 -0.09 -0.04 1.64 1.51 1x5aA9 LEU 82 HG -0.03 0.03 -0.07 -0.04 1.64 1.53 1x5aA9 LEU 82 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1x5aA9 LEU 82 HD23 -0.03 0.00 0.00 -0.04 0.89 0.82 1x5aA9 THR 83 H -0.03 0.18 0.17 -0.55 8.28 8.05 1x5aA9 THR 83 HA -0.02 0.21 0.81 -0.75 4.39 4.65 1x5aA9 THR 83 HB -0.01 0.00 -0.05 -0.04 4.32 4.23 1x5aA9 THR 83 HG23 -0.01 -0.01 -0.40 -0.04 1.22 0.76 1x5aA9 PRO 84 HA -0.01 0.08 0.43 -0.51 4.44 4.42 1x5aA9 PRO 84 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.24 1x5aA9 PRO 84 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1x5aA9 PRO 84 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 1x5aA9 PRO 84 HG3 -0.01 0.07 0.07 -0.04 2.03 2.13 1x5aA9 PRO 84 HD2 -0.01 0.15 0.18 -0.04 3.68 3.96 1x5aA9 PRO 84 HD3 -0.01 0.17 0.16 -0.04 3.65 3.92 1x5aA9 LEU 85 H -0.01 0.17 -0.21 -0.55 8.37 7.78 1x5aA9 LEU 85 HA -0.00 0.17 0.89 -0.75 4.35 4.65 1x5aA9 LEU 85 HB2 -0.00 -0.00 0.14 -0.04 1.64 1.73 1x5aA9 LEU 85 HB3 -0.00 0.02 0.04 -0.04 1.64 1.66 1x5aA9 LEU 85 HG -0.00 -0.06 -0.32 -0.04 1.64 1.21 1x5aA9 LEU 85 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 1x5aA9 LEU 85 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 1x5aA9 GLY 86 H -0.01 0.17 -0.09 -0.55 8.43 7.96 1x5aA9 GLY 86 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 1x5aA9 GLY 86 HA3 -0.01 0.09 0.56 -0.51 4.01 4.15 1x5aA9 PRO 87 HA -0.04 -0.02 0.46 -0.51 4.44 4.33 1x5aA9 PRO 87 HB2 -0.09 0.19 -0.00 -0.04 2.28 2.34 1x5aA9 PRO 87 HB3 -0.04 -0.11 0.17 -0.04 2.02 2.00 1x5aA9 PRO 87 HG2 -0.02 0.06 0.05 -0.04 2.03 2.07 1x5aA9 PRO 87 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 1x5aA9 PRO 87 HD2 -0.01 0.07 0.19 -0.04 3.68 3.88 1x5aA9 PRO 87 HD3 -0.01 0.10 0.11 -0.04 3.65 3.81 1x5aA9 GLY 88 H -0.06 0.28 0.22 -0.55 8.43 8.33 1x5aA9 GLY 88 HA2 -0.05 0.06 0.43 -0.51 4.01 3.94 1x5aA9 GLY 88 HA3 -0.07 -0.04 0.40 -0.51 4.01 3.79 1x5aA9 PRO 89 HA -0.04 0.10 0.38 -0.51 4.44 4.36 1x5aA9 PRO 89 HB2 0.01 0.08 -0.00 -0.04 2.28 2.33 1x5aA9 PRO 89 HB3 0.00 0.03 0.10 -0.04 2.02 2.12 1x5aA9 PRO 89 HG2 -0.02 -0.02 -0.01 -0.04 2.03 1.93 1x5aA9 PRO 89 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 1x5aA9 PRO 89 HD2 -0.04 0.00 0.23 -0.04 3.68 3.83 1x5aA9 PRO 89 HD3 -0.03 0.17 0.18 -0.04 3.65 3.93 1x5aA9 PHE 90 H 0.14 0.12 0.09 -0.55 8.34 8.14 1x5aA9 PHE 90 HA -0.03 0.12 0.71 -0.75 4.62 4.67 1x5aA9 PHE 90 HB2 0.00 -0.06 0.11 -0.04 3.15 3.16 1x5aA9 PHE 90 HB3 -0.01 0.10 -0.07 -0.04 3.06 3.04 1x5aA9 PHE 90 HD2 0.01 -0.01 -0.13 -0.04 7.28 7.11 1x5aA9 PHE 90 HE2 0.03 -0.00 -0.13 -0.04 7.38 7.23 1x5aA9 PHE 90 HZ 0.00 -0.04 -0.11 -0.04 7.32 7.13 1x5aA9 SER 91 H 0.02 0.28 0.07 -0.55 8.46 8.29 1x5aA9 SER 91 HA 0.04 -0.00 0.32 -0.75 4.49 4.09 1x5aA9 SER 91 HB2 0.09 0.11 0.28 -0.04 3.95 4.39 1x5aA9 SER 91 HB3 -0.06 0.26 0.35 -0.04 3.93 4.43 1x5aA9 PRO 92 HA -0.04 0.05 0.48 -0.51 4.44 4.42 1x5aA9 PRO 92 HB2 -0.20 0.08 -0.06 -0.04 2.28 2.06 1x5aA9 PRO 92 HB3 -0.07 0.01 0.08 -0.04 2.02 1.99 1x5aA9 PRO 92 HG2 -0.25 0.02 0.09 -0.04 2.03 1.85 1x5aA9 PRO 92 HG3 -0.06 0.01 0.04 -0.04 2.03 1.98 1x5aA9 PRO 92 HD2 0.15 0.09 0.25 -0.04 3.68 4.12 1x5aA9 PRO 92 HD3 0.02 0.11 0.13 -0.04 3.65 3.87 1x5aA9 ASP 93 H -0.08 0.09 0.14 -0.55 8.40 8.01 1x5aA9 ASP 93 HA -0.06 0.04 0.29 -0.75 4.63 4.14 1x5aA9 ASP 93 HB2 -0.11 -0.00 -0.04 -0.04 2.71 2.52 1x5aA9 ASP 93 HB3 -0.09 0.03 0.10 -0.04 2.70 2.69 1x5aA9 HIS 94 H 0.05 0.26 0.26 -0.55 8.41 8.43 1x5aA9 HIS 94 HA -0.27 0.11 0.80 -0.75 4.63 4.52 1x5aA9 HIS 94 HB2 0.00 0.12 0.31 -0.04 3.26 3.66 1x5aA9 HIS 94 HB3 -0.81 -0.04 -0.01 -0.04 3.20 2.30 1x5aA9 HIS 94 HD2 -0.08 0.01 -0.01 -0.04 6.97 6.84 1x5aA9 HIS 94 HE1 -0.01 -0.04 0.16 -0.04 7.75 7.82 1x5aA9 GLU 95 H -0.28 0.23 0.11 -0.55 8.60 8.11 1x5aA9 GLU 95 HA -0.13 0.03 0.44 -0.75 4.29 3.88 1x5aA9 GLU 95 HB2 -0.14 0.03 0.08 -0.04 2.09 2.02 1x5aA9 GLU 95 HB3 -0.14 -0.01 0.11 -0.04 1.99 1.91 1x5aA9 GLU 95 HG2 -0.05 0.03 -0.15 -0.04 2.34 2.13 1x5aA9 GLU 95 HG3 -0.08 -0.01 -0.06 -0.04 2.34 2.16 1x5aA9 PHE 96 H 0.06 0.28 0.23 -0.55 8.34 8.36 1x5aA9 PHE 96 HA 0.06 0.17 0.92 -0.75 4.62 5.01 1x5aA9 PHE 96 HB2 0.10 0.24 0.15 -0.04 3.15 3.59 1x5aA9 PHE 96 HB3 0.08 -0.04 0.01 -0.04 3.06 3.08 1x5aA9 PHE 96 HD2 0.07 0.05 0.01 -0.04 7.28 7.37 1x5aA9 PHE 96 HE2 0.04 -0.05 -0.11 -0.04 7.38 7.22 1x5aA9 PHE 96 HZ -0.02 0.01 -0.42 -0.04 7.32 6.85 1x5aA9 ARG 97 H 0.25 0.21 0.15 -0.55 8.46 8.52 1x5aA9 ARG 97 HA 0.13 0.19 0.92 -0.75 4.34 4.83 1x5aA9 ARG 97 HB2 0.08 -0.04 -0.15 -0.04 1.90 1.75 1x5aA9 ARG 97 HB3 0.09 0.02 0.01 -0.04 1.80 1.87 1x5aA9 ARG 97 HG2 0.06 0.12 -0.11 -0.04 1.67 1.70 1x5aA9 ARG 97 HG3 0.05 -0.03 -0.14 -0.04 1.67 1.51 1x5aA9 ARG 97 HD2 0.04 -0.01 -0.07 -0.04 3.22 3.14 1x5aA9 ARG 97 HD3 0.03 0.00 -0.09 -0.04 3.22 3.12 1x5aA9 THR 98 H 0.15 0.36 0.19 -0.55 8.28 8.44 1x5aA9 THR 98 HA 0.10 0.08 0.61 -0.75 4.39 4.43 1x5aA9 THR 98 HB 0.10 0.10 0.26 -0.04 4.32 4.75 1x5aA9 THR 98 HG23 0.26 -0.02 -0.01 -0.04 1.22 1.41 1x5aA9 SER 99 H 0.06 0.20 -0.34 -0.55 8.46 7.83 1x5aA9 SER 99 HA 0.04 0.14 0.38 -0.75 4.49 4.31 1x5aA9 SER 99 HB2 0.03 -0.15 -0.11 -0.04 3.95 3.68 1x5aA9 SER 99 HB3 0.03 0.15 -0.01 -0.04 3.93 4.06 1x5aA9 PRO 100 HA 0.03 0.09 0.42 -0.51 4.44 4.47 1x5aA9 PRO 100 HB2 0.02 0.05 -0.06 -0.04 2.28 2.25 1x5aA9 PRO 100 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1x5aA9 PRO 100 HG2 0.02 0.01 -0.00 -0.04 2.03 2.01 1x5aA9 PRO 100 HG3 0.02 0.07 0.05 -0.04 2.03 2.12 1x5aA9 PRO 100 HD2 0.03 0.06 0.18 -0.04 3.68 3.90 1x5aA9 PRO 100 HD3 0.03 0.18 0.18 -0.04 3.65 4.00 1x5aA9 PRO 101 HA 0.02 0.07 0.44 -0.51 4.44 4.47 1x5aA9 PRO 101 HB2 0.02 0.01 -0.02 -0.04 2.28 2.25 1x5aA9 PRO 101 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 1x5aA9 PRO 101 HG2 0.02 0.00 0.13 -0.04 2.03 2.13 1x5aA9 PRO 101 HG3 0.02 0.10 0.05 -0.04 2.03 2.16 1x5aA9 PRO 101 HD2 0.02 0.12 0.21 -0.04 3.68 3.99 1x5aA9 PRO 101 HD3 0.03 0.18 -0.07 -0.04 3.65 3.75 1x5aA9 SER 102 H 0.02 0.24 0.01 -0.55 8.46 8.18 1x5aA9 SER 102 HA 0.01 0.13 0.47 -0.75 4.49 4.34 1x5aA9 SER 102 HB2 0.01 -0.04 -0.13 -0.04 3.95 3.75 1x5aA9 SER 102 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.83 1x5aA9 GLY 103 H 0.01 0.18 0.01 -0.55 8.43 8.09 1x5aA9 GLY 103 HA2 0.01 0.17 0.79 -0.51 4.01 4.47 1x5aA9 GLY 103 HA3 0.01 0.08 0.37 -0.51 4.01 3.96 1x5aA9 PRO 104 HA 0.01 0.08 0.41 -0.51 4.44 4.43 1x5aA9 PRO 104 HB2 0.00 0.02 0.06 -0.04 2.28 2.33 1x5aA9 PRO 104 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 1x5aA9 PRO 104 HG2 0.01 0.03 -0.02 -0.04 2.03 2.01 1x5aA9 PRO 104 HG3 0.01 0.04 0.02 -0.04 2.03 2.06 1x5aA9 PRO 104 HD2 0.01 0.15 0.16 -0.04 3.68 3.96 1x5aA9 PRO 104 HD3 0.01 0.11 -0.04 -0.04 3.65 3.69 1x5aA9 SER 105 H 0.01 0.07 -0.65 -0.55 8.46 7.34 1x5aA9 SER 105 HA 0.01 0.19 0.77 -0.75 4.49 4.70 1x5aA9 SER 105 HB2 0.01 -0.02 -0.10 -0.04 3.95 3.80 1x5aA9 SER 105 HB3 0.01 -0.00 -0.10 -0.04 3.93 3.80 1x5aA9 SER 106 H 0.01 0.16 0.04 -0.55 8.46 8.12 1x5aA9 SER 106 HA 0.01 0.18 0.72 -0.75 4.49 4.64 1x5aA9 SER 106 HB2 0.01 -0.01 0.21 -0.04 3.95 4.12 1x5aA9 SER 106 HB3 0.01 0.02 0.09 -0.04 3.93 4.00 1x5aA9 GLY 107 H 0.01 0.38 -0.08 -0.55 8.43 8.19 1x5aA9 GLY 107 HA2 0.01 0.25 0.73 -0.51 4.01 4.49 1x5aA9 GLY 107 HA3 0.01 0.04 0.09 -0.51 4.01 3.63