============================================================================= 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 4.686 3.730 -3.961 -99.200 -91.000 TRP6 30 1.020 4.383 1.906 -2.496 -99.200 -91.000 TYR 44 0.840 5.267 8.228 -0.906 -99.200 -91.000 HIS 47 0.900 -6.949 -0.925 2.879 -99.200 -91.000 TRP 55 1.040 -1.885 -5.831 5.902 -99.200 -91.000 TRP6 55 1.020 -2.211 -7.957 4.933 -99.200 -91.000 HIS 56 0.900 -4.762 1.132 8.612 -99.200 -91.000 TYR 75 0.840 -1.782 -12.248 0.577 -99.200 -91.000 PHE 90 1.000 -6.295 5.235 0.125 -99.200 -91.000 HIS 94 0.900 -2.690 -1.175 -9.224 -99.200 -91.000 PHE 96 1.000 -0.122 -6.261 -7.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5aA11 GLY 1 HA2 0.02 -0.04 0.15 -0.51 4.01 3.63 1x5aA11 GLY 1 HA3 0.02 -0.03 0.19 -0.51 4.01 3.67 1x5aA11 SER 2 H 0.01 0.05 0.11 -0.55 8.46 8.09 1x5aA11 SER 2 HA 0.01 0.13 0.68 -0.75 4.49 4.55 1x5aA11 SER 2 HB2 0.01 0.03 0.08 -0.04 3.95 4.02 1x5aA11 SER 2 HB3 0.01 -0.00 0.11 -0.04 3.93 4.00 1x5aA11 SER 3 H 0.01 0.21 0.26 -0.55 8.46 8.39 1x5aA11 SER 3 HA 0.01 0.17 0.77 -0.75 4.49 4.69 1x5aA11 SER 3 HB2 0.01 0.14 -0.22 -0.04 3.95 3.83 1x5aA11 SER 3 HB3 0.01 -0.02 -0.04 -0.04 3.93 3.83 1x5aA11 GLY 4 H 0.01 0.18 0.06 -0.55 8.43 8.12 1x5aA11 GLY 4 HA2 0.00 0.22 0.87 -0.51 4.01 4.59 1x5aA11 GLY 4 HA3 0.00 0.01 0.39 -0.51 4.01 3.90 1x5aA11 SER 5 H 0.00 0.33 -0.19 -0.55 8.46 8.06 1x5aA11 SER 5 HA -0.00 0.16 0.90 -0.75 4.49 4.80 1x5aA11 SER 5 HB2 -0.00 0.00 -0.10 -0.04 3.95 3.81 1x5aA11 SER 5 HB3 -0.01 0.07 -0.08 -0.04 3.93 3.87 1x5aA11 SER 6 H -0.01 0.13 0.11 -0.55 8.46 8.15 1x5aA11 SER 6 HA -0.00 0.05 0.54 -0.75 4.49 4.32 1x5aA11 SER 6 HB2 -0.01 0.01 0.10 -0.04 3.95 4.01 1x5aA11 SER 6 HB3 -0.01 0.00 0.19 -0.04 3.93 4.07 1x5aA11 GLY 7 H -0.01 0.17 0.22 -0.55 8.43 8.27 1x5aA11 GLY 7 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.78 1x5aA11 GLY 7 HA3 -0.01 0.22 0.71 -0.51 4.01 4.42 1x5aA11 ALA 8 H -0.01 0.13 0.13 -0.55 8.40 8.10 1x5aA11 ALA 8 HA -0.00 0.08 0.61 -0.75 4.34 4.27 1x5aA11 ALA 8 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 1x5aA11 GLU 9 H 0.00 0.21 0.15 -0.55 8.60 8.41 1x5aA11 GLU 9 HA 0.00 0.21 0.87 -0.75 4.29 4.63 1x5aA11 GLU 9 HB2 0.00 0.00 0.22 -0.04 2.09 2.28 1x5aA11 GLU 9 HB3 0.01 0.04 0.20 -0.04 1.99 2.20 1x5aA11 GLU 9 HG2 -0.00 0.03 -0.19 -0.04 2.34 2.14 1x5aA11 GLU 9 HG3 -0.00 0.14 -0.32 -0.04 2.34 2.12 1x5aA11 SER 10 H 0.00 0.19 -0.32 -0.55 8.46 7.79 1x5aA11 SER 10 HA 0.00 0.20 0.67 -0.75 4.49 4.61 1x5aA11 SER 10 HB2 0.00 0.00 0.10 -0.04 3.95 4.01 1x5aA11 SER 10 HB3 0.00 0.04 0.15 -0.04 3.93 4.09 1x5aA11 LEU 11 H 0.01 0.29 -0.62 -0.55 8.37 7.50 1x5aA11 LEU 11 HA 0.00 0.13 0.52 -0.75 4.35 4.25 1x5aA11 LEU 11 HB2 0.02 0.00 -0.01 -0.04 1.64 1.61 1x5aA11 LEU 11 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.59 1x5aA11 LEU 11 HG 0.01 -0.08 -0.08 -0.04 1.64 1.45 1x5aA11 LEU 11 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.77 1x5aA11 LEU 11 HD23 0.06 0.07 0.07 -0.04 0.89 1.05 1x5aA11 SER 12 H -0.01 0.19 0.06 -0.55 8.46 8.15 1x5aA11 SER 12 HA 0.01 0.17 0.64 -0.75 4.49 4.55 1x5aA11 SER 12 HB2 -0.01 0.02 0.15 -0.04 3.95 4.06 1x5aA11 SER 12 HB3 -0.02 -0.02 0.20 -0.04 3.93 4.06 1x5aA11 GLY 13 H 0.02 0.35 -0.58 -0.55 8.43 7.67 1x5aA11 GLY 13 HA2 0.03 0.07 0.27 -0.51 4.01 3.87 1x5aA11 GLY 13 HA3 0.03 0.03 0.34 -0.51 4.01 3.90 1x5aA11 LEU 14 H 0.03 0.14 -0.15 -0.55 8.37 7.84 1x5aA11 LEU 14 HA 0.04 0.09 0.53 -0.75 4.35 4.26 1x5aA11 LEU 14 HB2 -0.03 -0.08 -0.06 -0.04 1.64 1.42 1x5aA11 LEU 14 HB3 -0.12 -0.03 -0.08 -0.04 1.64 1.37 1x5aA11 LEU 14 HG -0.00 0.39 -0.57 -0.04 1.64 1.42 1x5aA11 LEU 14 HD13 -0.11 -0.03 -0.06 -0.04 0.93 0.69 1x5aA11 LEU 14 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 1x5aA11 SER 15 H 0.07 0.21 -0.03 -0.55 8.46 8.16 1x5aA11 SER 15 HA 0.04 0.18 0.97 -0.75 4.49 4.92 1x5aA11 SER 15 HB2 0.06 -0.00 0.13 -0.04 3.95 4.09 1x5aA11 SER 15 HB3 0.07 0.05 -0.02 -0.04 3.93 3.99 1x5aA11 LEU 16 H -0.34 0.20 0.05 -0.55 8.37 7.73 1x5aA11 LEU 16 HA 0.10 0.01 0.35 -0.75 4.35 4.06 1x5aA11 LEU 16 HB2 -0.74 0.05 0.16 -0.04 1.64 1.06 1x5aA11 LEU 16 HB3 0.08 0.02 -0.07 -0.04 1.64 1.62 1x5aA11 LEU 16 HG -0.17 -0.03 -0.07 -0.04 1.64 1.32 1x5aA11 LEU 16 HD13 0.06 -0.03 -0.19 -0.04 0.93 0.74 1x5aA11 LEU 16 HD23 0.07 -0.00 -0.18 -0.04 0.89 0.73 1x5aA11 LYS 17 H 0.09 0.34 0.33 -0.55 8.42 8.63 1x5aA11 LYS 17 HA 0.09 0.13 0.85 -0.75 4.32 4.62 1x5aA11 LYS 17 HB2 0.04 0.02 0.07 -0.04 1.87 1.96 1x5aA11 LYS 17 HB3 0.03 0.22 0.29 -0.04 1.79 2.28 1x5aA11 LYS 17 HG2 -0.00 -0.09 -0.49 -0.04 1.46 0.84 1x5aA11 LYS 17 HG3 0.03 0.00 -0.07 -0.04 1.46 1.38 1x5aA11 LYS 17 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 1x5aA11 LYS 17 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.59 1x5aA11 LYS 17 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 1x5aA11 LYS 17 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1x5aA11 LEU 18 H 0.08 0.19 0.12 -0.55 8.37 8.22 1x5aA11 LEU 18 HA -0.17 0.07 0.58 -0.75 4.35 4.07 1x5aA11 LEU 18 HB2 -0.02 0.04 0.07 -0.04 1.64 1.69 1x5aA11 LEU 18 HB3 0.08 0.01 0.20 -0.04 1.64 1.89 1x5aA11 LEU 18 HG -0.01 -0.00 -0.31 -0.04 1.64 1.28 1x5aA11 LEU 18 HD13 -0.13 0.00 -0.10 -0.04 0.93 0.65 1x5aA11 LEU 18 HD23 0.10 -0.01 0.03 -0.04 0.89 0.97 1x5aA11 VAL 19 H -0.08 0.29 0.35 -0.55 8.24 8.25 1x5aA11 VAL 19 HA -0.03 0.05 0.39 -0.75 4.13 3.78 1x5aA11 VAL 19 HB -0.07 0.05 -0.18 -0.04 2.12 1.88 1x5aA11 VAL 19 HG13 -0.05 -0.02 -0.19 -0.04 0.97 0.67 1x5aA11 VAL 19 HG23 -0.07 -0.01 -0.14 -0.04 0.95 0.70 1x5aA11 LYS 20 H -0.05 0.33 0.08 -0.55 8.42 8.22 1x5aA11 LYS 20 HA -0.02 0.15 0.71 -0.75 4.32 4.41 1x5aA11 LYS 20 HB2 -0.02 0.10 -0.05 -0.04 1.87 1.85 1x5aA11 LYS 20 HB3 -0.03 -0.09 0.02 -0.04 1.79 1.65 1x5aA11 LYS 20 HG2 -0.02 -0.04 -0.34 -0.04 1.46 1.02 1x5aA11 LYS 20 HG3 -0.01 0.07 -0.04 -0.04 1.46 1.44 1x5aA11 LYS 20 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.61 1x5aA11 LYS 20 HD3 -0.02 -0.05 -0.06 -0.04 1.68 1.50 1x5aA11 LYS 20 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.85 1x5aA11 LYS 20 HE3 -0.01 -0.02 -0.12 -0.04 2.99 2.79 1x5aA11 LYS 21 H -0.00 0.17 0.09 -0.55 8.42 8.13 1x5aA11 LYS 21 HA -0.02 0.05 0.74 -0.75 4.32 4.34 1x5aA11 LYS 21 HB2 0.03 0.08 0.19 -0.04 1.87 2.14 1x5aA11 LYS 21 HB3 0.02 -0.00 0.11 -0.04 1.79 1.87 1x5aA11 LYS 21 HG2 0.03 -0.02 0.05 -0.04 1.46 1.47 1x5aA11 LYS 21 HG3 0.03 -0.06 -0.32 -0.04 1.46 1.06 1x5aA11 LYS 21 HD2 0.05 -0.06 -0.17 -0.04 1.69 1.47 1x5aA11 LYS 21 HD3 0.06 0.12 -0.14 -0.04 1.68 1.69 1x5aA11 LYS 21 HE2 0.08 -0.00 -0.02 -0.04 2.99 3.01 1x5aA11 LYS 21 HE3 0.08 -0.03 0.06 -0.04 2.99 3.06 1x5aA11 GLU 22 H 0.00 0.40 0.41 -0.55 8.60 8.87 1x5aA11 GLU 22 HA 0.01 0.18 0.73 -0.75 4.29 4.46 1x5aA11 GLU 22 HB2 -0.02 0.07 -0.17 -0.04 2.09 1.93 1x5aA11 GLU 22 HB3 -0.01 -0.23 0.04 -0.04 1.99 1.75 1x5aA11 GLU 22 HG2 -0.00 0.08 0.11 -0.04 2.34 2.48 1x5aA11 GLU 22 HG3 -0.01 0.05 -0.35 -0.04 2.34 1.98 1x5aA11 PRO 23 HA 0.05 0.14 0.47 -0.51 4.44 4.59 1x5aA11 PRO 23 HB2 0.02 0.01 -0.07 -0.04 2.28 2.21 1x5aA11 PRO 23 HB3 0.03 0.21 -0.11 -0.04 2.02 2.11 1x5aA11 PRO 23 HG2 0.01 -0.01 0.03 -0.04 2.03 2.02 1x5aA11 PRO 23 HG3 0.01 0.10 0.01 -0.04 2.03 2.11 1x5aA11 PRO 23 HD2 0.00 0.09 0.22 -0.04 3.68 3.95 1x5aA11 PRO 23 HD3 0.01 0.19 0.16 -0.04 3.65 3.97 1x5aA11 ARG 24 H 0.00 0.08 -0.20 -0.55 8.46 7.79 1x5aA11 ARG 24 HA -0.01 0.32 0.61 -0.75 4.34 4.51 1x5aA11 ARG 24 HB2 -0.01 -0.02 0.01 -0.04 1.90 1.84 1x5aA11 ARG 24 HB3 -0.01 -0.05 0.18 -0.04 1.80 1.88 1x5aA11 ARG 24 HG2 0.01 0.17 -0.07 -0.04 1.67 1.74 1x5aA11 ARG 24 HG3 0.01 -0.12 -0.50 -0.04 1.67 1.01 1x5aA11 ARG 24 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.13 1x5aA11 ARG 24 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 1x5aA11 GLN 25 H -0.02 0.24 -0.31 -0.55 8.47 7.82 1x5aA11 GLN 25 HA -0.06 0.21 0.51 -0.75 4.36 4.28 1x5aA11 GLN 25 HB2 -0.03 0.04 -0.26 -0.04 2.15 1.86 1x5aA11 GLN 25 HB3 -0.02 -0.05 -0.14 -0.04 2.02 1.76 1x5aA11 GLN 25 HG2 -0.03 -0.06 -0.03 -0.04 2.40 2.24 1x5aA11 GLN 25 HG3 -0.03 0.23 0.15 -0.04 2.39 2.69 1x5aA11 GLN 25 HE21 -0.03 0.02 -0.14 -0.04 6.97 6.78 1x5aA11 GLN 25 HE22 -0.02 -0.01 -0.08 -0.04 7.69 7.53 1x5aA11 LEU 26 H -0.04 0.57 0.20 -0.55 8.37 8.55 1x5aA11 LEU 26 HA -0.04 0.09 0.75 -0.75 4.35 4.39 1x5aA11 LEU 26 HB2 -0.06 -0.04 -0.13 -0.04 1.64 1.36 1x5aA11 LEU 26 HB3 -0.07 0.02 -0.13 -0.04 1.64 1.42 1x5aA11 LEU 26 HG -0.05 0.16 -0.19 -0.04 1.64 1.53 1x5aA11 LEU 26 HD13 -0.00 0.00 -0.18 -0.04 0.93 0.71 1x5aA11 LEU 26 HD23 -0.02 -0.06 0.13 -0.04 0.89 0.90 1x5aA11 GLU 27 H -0.05 0.51 0.21 -0.55 8.60 8.72 1x5aA11 GLU 27 HA -0.05 0.25 1.14 -0.75 4.29 4.89 1x5aA11 GLU 27 HB2 -0.04 0.01 0.04 -0.04 2.09 2.05 1x5aA11 GLU 27 HB3 -0.05 -0.14 0.17 -0.04 1.99 1.92 1x5aA11 GLU 27 HG2 -0.08 0.06 -0.03 -0.04 2.34 2.25 1x5aA11 GLU 27 HG3 -0.06 0.02 0.08 -0.04 2.34 2.34 1x5aA11 LEU 28 H -0.06 0.42 0.34 -0.55 8.37 8.52 1x5aA11 LEU 28 HA -0.09 0.10 1.05 -0.75 4.35 4.65 1x5aA11 LEU 28 HB2 0.15 -0.03 -0.06 -0.04 1.64 1.67 1x5aA11 LEU 28 HB3 0.02 0.06 0.01 -0.04 1.64 1.68 1x5aA11 LEU 28 HG -0.07 -0.08 -0.51 -0.04 1.64 0.94 1x5aA11 LEU 28 HD13 -0.05 0.01 -0.21 -0.04 0.93 0.64 1x5aA11 LEU 28 HD23 -0.44 0.01 -0.19 -0.04 0.89 0.23 1x5aA11 THR 29 H -0.02 0.49 0.29 -0.55 8.28 8.49 1x5aA11 THR 29 HA -0.51 0.12 0.76 -0.75 4.39 4.01 1x5aA11 THR 29 HB -0.17 0.01 -0.20 -0.04 4.32 3.91 1x5aA11 THR 29 HG23 -0.07 0.01 0.00 -0.04 1.22 1.13 1x5aA11 TRP 30 H -0.88 0.57 0.19 -0.55 7.97 7.31 1x5aA11 TRP 30 HA -0.07 0.20 1.00 -0.75 4.62 4.99 1x5aA11 TRP 30 HB2 -0.10 -0.04 -0.10 -0.04 3.23 2.95 1x5aA11 TRP 30 HB3 -0.09 -0.07 -0.20 -0.04 3.23 2.82 1x5aA11 TRP 30 HD1 -0.32 -0.02 0.02 -0.04 7.22 6.86 1x5aA11 TRP 30 HE1 -0.90 -0.01 -0.05 -0.04 10.20 9.20 1x5aA11 TRP 30 HE3 -0.08 -0.10 -0.24 -0.04 7.59 7.12 1x5aA11 TRP 30 HZ2 -0.03 0.14 -0.24 -0.04 7.44 7.27 1x5aA11 TRP 30 HZ3 -0.04 -0.05 -0.25 -0.04 7.13 6.75 1x5aA11 TRP 30 HH2 0.01 -0.01 -0.40 -0.04 7.19 6.75 1x5aA11 ALA 31 H 0.06 0.25 0.12 -0.55 8.40 8.27 1x5aA11 ALA 31 HA 0.00 0.18 0.95 -0.75 4.34 4.73 1x5aA11 ALA 31 HB3 -0.04 0.00 -0.01 -0.04 1.41 1.31 1x5aA11 GLY 32 H 0.06 0.23 0.03 -0.55 8.43 8.20 1x5aA11 GLY 32 HA2 0.04 0.09 0.74 -0.51 4.01 4.37 1x5aA11 GLY 32 HA3 0.05 0.19 0.34 -0.51 4.01 4.08 1x5aA11 SER 33 H 0.03 0.17 -0.04 -0.55 8.46 8.07 1x5aA11 SER 33 HA 0.04 0.21 0.94 -0.75 4.49 4.92 1x5aA11 SER 33 HB2 0.02 -0.03 0.16 -0.04 3.95 4.06 1x5aA11 SER 33 HB3 0.03 0.12 0.10 -0.04 3.93 4.14 1x5aA11 ARG 34 H 0.03 0.20 -0.18 -0.55 8.46 7.95 1x5aA11 ARG 34 HA 0.02 0.00 0.38 -0.75 4.34 3.99 1x5aA11 ARG 34 HB2 0.02 0.02 0.14 -0.04 1.90 2.04 1x5aA11 ARG 34 HB3 0.02 -0.04 -0.01 -0.04 1.80 1.73 1x5aA11 ARG 34 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 1x5aA11 ARG 34 HG3 0.02 0.00 0.02 -0.04 1.67 1.67 1x5aA11 ARG 34 HD2 0.02 0.02 0.06 -0.04 3.22 3.28 1x5aA11 ARG 34 HD3 0.02 0.00 0.03 -0.04 3.22 3.23 1x5aA11 PRO 35 HA 0.01 0.07 0.40 -0.51 4.44 4.41 1x5aA11 PRO 35 HB2 0.01 -0.06 0.06 -0.04 2.28 2.25 1x5aA11 PRO 35 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1x5aA11 PRO 35 HG2 0.02 0.05 -0.04 -0.04 2.03 2.03 1x5aA11 PRO 35 HG3 0.02 0.06 0.04 -0.04 2.03 2.11 1x5aA11 PRO 35 HD2 0.03 0.02 0.05 -0.04 3.68 3.74 1x5aA11 PRO 35 HD3 0.02 0.11 0.12 -0.04 3.65 3.86 1x5aA11 ARG 36 H 0.01 0.10 0.07 -0.55 8.46 8.09 1x5aA11 ARG 36 HA 0.01 0.28 0.74 -0.75 4.34 4.62 1x5aA11 ARG 36 HB2 0.01 0.01 0.17 -0.04 1.90 2.05 1x5aA11 ARG 36 HB3 0.01 0.01 0.08 -0.04 1.80 1.85 1x5aA11 ARG 36 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 1x5aA11 ARG 36 HG3 0.01 -0.00 0.14 -0.04 1.67 1.77 1x5aA11 ARG 36 HD2 0.01 -0.00 0.05 -0.04 3.22 3.23 1x5aA11 ARG 36 HD3 0.01 0.01 0.04 -0.04 3.22 3.24 1x5aA11 ASN 37 H 0.02 0.24 -0.59 -0.55 8.53 7.65 1x5aA11 ASN 37 HA 0.01 0.23 0.96 -0.75 4.76 5.21 1x5aA11 ASN 37 HB2 0.01 -0.04 -0.07 -0.04 2.88 2.74 1x5aA11 ASN 37 HB3 0.02 0.02 0.02 -0.04 2.79 2.81 1x5aA11 ASN 37 HD21 0.02 0.02 -0.07 -0.04 7.03 6.95 1x5aA11 ASN 37 HD22 0.01 0.14 0.06 -0.04 7.74 7.91 1x5aA11 PRO 38 HA 0.02 0.11 0.41 -0.51 4.44 4.47 1x5aA11 PRO 38 HB2 0.02 0.02 -0.06 -0.04 2.28 2.21 1x5aA11 PRO 38 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1x5aA11 PRO 38 HG2 0.01 0.04 0.03 -0.04 2.03 2.07 1x5aA11 PRO 38 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 1x5aA11 PRO 38 HD2 0.01 0.08 0.25 -0.04 3.68 3.99 1x5aA11 PRO 38 HD3 0.01 0.22 0.16 -0.04 3.65 4.00 1x5aA11 GLY 39 H 0.02 0.12 -0.14 -0.55 8.43 7.88 1x5aA11 GLY 39 HA2 0.03 0.03 0.22 -0.51 4.01 3.77 1x5aA11 GLY 39 HA3 0.04 0.21 0.95 -0.51 4.01 4.70 1x5aA11 GLY 40 H 0.01 0.31 0.08 -0.55 8.43 8.29 1x5aA11 GLY 40 HA2 0.00 0.06 0.29 -0.51 4.01 3.85 1x5aA11 GLY 40 HA3 -0.01 0.06 0.65 -0.51 4.01 4.21 1x5aA11 ASN 41 H -0.02 0.16 0.10 -0.55 8.53 8.23 1x5aA11 ASN 41 HA -0.02 0.24 0.85 -0.75 4.76 5.08 1x5aA11 ASN 41 HB2 -0.02 0.03 0.19 -0.04 2.88 3.04 1x5aA11 ASN 41 HB3 -0.01 -0.04 0.07 -0.04 2.79 2.77 1x5aA11 ASN 41 HD21 -0.02 0.00 0.04 -0.04 7.03 7.01 1x5aA11 ASN 41 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.65 1x5aA11 LEU 42 H -0.05 -0.07 -0.41 -0.55 8.37 7.29 1x5aA11 LEU 42 HA -0.10 0.06 0.39 -0.75 4.35 3.96 1x5aA11 LEU 42 HB2 -0.10 -0.07 0.02 -0.04 1.64 1.45 1x5aA11 LEU 42 HB3 -0.22 0.13 0.12 -0.04 1.64 1.63 1x5aA11 LEU 42 HG -0.05 -0.11 -0.01 -0.04 1.64 1.43 1x5aA11 LEU 42 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1x5aA11 LEU 42 HD23 -0.06 0.02 0.09 -0.04 0.89 0.90 1x5aA11 SER 43 H -0.25 0.27 0.25 -0.55 8.46 8.19 1x5aA11 SER 43 HA -0.38 0.25 0.77 -0.75 4.49 4.37 1x5aA11 SER 43 HB2 -0.07 -0.03 0.07 -0.04 3.95 3.88 1x5aA11 SER 43 HB3 -0.09 0.09 -0.07 -0.04 3.93 3.82 1x5aA11 TYR 44 H 0.00 0.47 0.28 -0.55 8.29 8.50 1x5aA11 TYR 44 HA 0.01 0.11 1.08 -0.75 4.56 5.01 1x5aA11 TYR 44 HB2 0.29 0.11 0.01 -0.04 3.06 3.43 1x5aA11 TYR 44 HB3 0.07 -0.06 -0.06 -0.04 2.98 2.89 1x5aA11 TYR 44 HD2 0.15 0.04 -0.34 -0.04 7.15 6.95 1x5aA11 TYR 44 HE2 0.10 0.03 -0.14 -0.04 6.85 6.80 1x5aA11 GLU 45 H 0.04 0.68 0.35 -0.55 8.60 9.13 1x5aA11 GLU 45 HA 0.10 0.05 0.93 -0.75 4.29 4.63 1x5aA11 GLU 45 HB2 0.05 -0.03 0.02 -0.04 2.09 2.09 1x5aA11 GLU 45 HB3 0.03 0.02 0.12 -0.04 1.99 2.12 1x5aA11 GLU 45 HG2 0.35 -0.00 -0.11 -0.04 2.34 2.54 1x5aA11 GLU 45 HG3 0.33 0.04 -0.35 -0.04 2.34 2.31 1x5aA11 LEU 46 H 0.13 0.35 0.31 -0.55 8.37 8.62 1x5aA11 LEU 46 HA 0.04 0.24 1.02 -0.75 4.35 4.89 1x5aA11 LEU 46 HB2 0.19 -0.02 0.02 -0.04 1.64 1.79 1x5aA11 LEU 46 HB3 0.18 0.04 0.15 -0.04 1.64 1.97 1x5aA11 LEU 46 HG 0.26 -0.04 -0.15 -0.04 1.64 1.67 1x5aA11 LEU 46 HD13 0.09 -0.04 -0.26 -0.04 0.93 0.68 1x5aA11 LEU 46 HD23 -0.20 0.03 -0.22 -0.04 0.89 0.46 1x5aA11 HIS 47 H 0.11 0.54 0.23 -0.55 8.41 8.75 1x5aA11 HIS 47 HA 0.00 0.08 1.09 -0.75 4.63 5.05 1x5aA11 HIS 47 HB2 -0.04 -0.02 -0.15 -0.04 3.26 3.01 1x5aA11 HIS 47 HB3 -0.13 0.03 0.11 -0.04 3.20 3.17 1x5aA11 HIS 47 HD2 -0.04 0.09 -0.35 -0.04 6.97 6.61 1x5aA11 HIS 47 HE1 -0.17 -0.02 -0.13 -0.04 7.75 7.38 1x5aA11 VAL 48 H -0.34 0.40 0.30 -0.55 8.24 8.06 1x5aA11 VAL 48 HA -0.40 0.33 1.05 -0.75 4.13 4.35 1x5aA11 VAL 48 HB -1.54 -0.03 0.06 -0.04 2.12 0.57 1x5aA11 VAL 48 HG13 -0.52 0.05 -0.18 -0.04 0.97 0.28 1x5aA11 VAL 48 HG23 0.06 -0.05 -0.19 -0.04 0.95 0.74 1x5aA11 LEU 49 H -0.42 0.65 0.28 -0.55 8.37 8.33 1x5aA11 LEU 49 HA -0.49 0.03 1.12 -0.75 4.35 4.26 1x5aA11 LEU 49 HB2 -0.25 -0.08 0.12 -0.04 1.64 1.39 1x5aA11 LEU 49 HB3 -0.22 0.15 0.08 -0.04 1.64 1.60 1x5aA11 LEU 49 HG -0.64 0.01 -0.24 -0.04 1.64 0.73 1x5aA11 LEU 49 HD13 -0.69 0.01 -0.30 -0.04 0.93 -0.09 1x5aA11 LEU 49 HD23 -0.17 -0.00 -0.08 -0.04 0.89 0.59 1x5aA11 ASN 50 H -0.15 0.36 0.07 -0.55 8.53 8.26 1x5aA11 ASN 50 HA -0.17 0.19 0.85 -0.75 4.76 4.88 1x5aA11 ASN 50 HB2 0.56 0.05 -0.02 -0.04 2.88 3.42 1x5aA11 ASN 50 HB3 0.36 -0.05 -0.07 -0.04 2.79 2.98 1x5aA11 ASN 50 HD21 -0.04 0.08 0.02 -0.04 7.03 7.04 1x5aA11 ASN 50 HD22 0.01 0.01 0.02 -0.04 7.74 7.73 1x5aA11 GLN 51 H -0.23 0.18 0.17 -0.55 8.47 8.05 1x5aA11 GLN 51 HA -0.09 0.08 0.39 -0.75 4.36 3.98 1x5aA11 GLN 51 HB2 -0.06 -0.13 0.19 -0.04 2.15 2.12 1x5aA11 GLN 51 HB3 -0.05 0.04 0.07 -0.04 2.02 2.04 1x5aA11 GLN 51 HG2 -0.12 0.03 0.16 -0.04 2.40 2.43 1x5aA11 GLN 51 HG3 -0.21 0.03 0.17 -0.04 2.39 2.34 1x5aA11 GLN 51 HE21 -0.07 -0.04 0.11 -0.04 6.97 6.93 1x5aA11 GLN 51 HE22 -0.04 0.05 0.08 -0.04 7.69 7.73 1x5aA11 ASP 52 H -0.00 0.06 -0.08 -0.55 8.40 7.83 1x5aA11 ASP 52 HA -0.00 0.26 0.87 -0.75 4.63 5.00 1x5aA11 ASP 52 HB2 0.01 -0.04 0.09 -0.04 2.71 2.73 1x5aA11 ASP 52 HB3 0.02 0.00 0.22 -0.04 2.70 2.90 1x5aA11 GLU 53 H 0.03 0.51 -0.55 -0.55 8.60 8.03 1x5aA11 GLU 53 HA 0.09 0.17 0.65 -0.75 4.29 4.45 1x5aA11 GLU 53 HB2 0.25 -0.11 -0.12 -0.04 2.09 2.06 1x5aA11 GLU 53 HB3 0.31 0.01 0.01 -0.04 1.99 2.28 1x5aA11 GLU 53 HG2 0.09 0.01 -0.55 -0.04 2.34 1.85 1x5aA11 GLU 53 HG3 0.14 -0.01 -0.10 -0.04 2.34 2.33 1x5aA11 GLU 54 H 0.19 0.25 0.14 -0.55 8.60 8.63 1x5aA11 GLU 54 HA -0.14 0.05 0.84 -0.75 4.29 4.29 1x5aA11 GLU 54 HB2 -0.05 0.11 -0.04 -0.04 2.09 2.07 1x5aA11 GLU 54 HB3 0.04 -0.04 -0.02 -0.04 1.99 1.92 1x5aA11 GLU 54 HG2 0.16 0.04 -0.44 -0.04 2.34 2.07 1x5aA11 GLU 54 HG3 -0.02 0.03 -0.09 -0.04 2.34 2.22 1x5aA11 TRP 55 H -0.37 0.83 0.39 -0.55 7.97 8.27 1x5aA11 TRP 55 HA 0.13 0.11 0.82 -0.75 4.62 4.93 1x5aA11 TRP 55 HB2 0.12 0.02 0.08 -0.04 3.23 3.40 1x5aA11 TRP 55 HB3 0.09 -0.01 -0.18 -0.04 3.23 3.08 1x5aA11 TRP 55 HD1 0.11 0.01 -0.42 -0.04 7.22 6.88 1x5aA11 TRP 55 HE1 0.06 -0.03 -0.12 -0.04 10.20 10.07 1x5aA11 TRP 55 HE3 0.08 -0.08 -0.23 -0.04 7.59 7.32 1x5aA11 TRP 55 HZ2 -0.01 -0.02 -0.16 -0.04 7.44 7.21 1x5aA11 TRP 55 HZ3 0.20 -0.06 -0.16 -0.04 7.13 7.07 1x5aA11 TRP 55 HH2 0.16 -0.01 -0.18 -0.04 7.19 7.12 1x5aA11 HIS 56 H 0.59 0.20 0.21 -0.55 8.41 8.88 1x5aA11 HIS 56 HA 0.22 0.11 1.14 -0.75 4.63 5.35 1x5aA11 HIS 56 HB2 0.06 0.10 0.07 -0.04 3.26 3.45 1x5aA11 HIS 56 HB3 0.04 -0.02 -0.09 -0.04 3.20 3.09 1x5aA11 HIS 56 HD2 -0.04 0.02 -0.09 -0.04 6.97 6.81 1x5aA11 HIS 56 HE1 0.05 -0.01 0.03 -0.04 7.75 7.78 1x5aA11 GLN 57 H 0.19 0.82 0.36 -0.55 8.47 9.30 1x5aA11 GLN 57 HA -0.04 0.09 0.85 -0.75 4.36 4.50 1x5aA11 GLN 57 HB2 0.11 0.05 0.01 -0.04 2.15 2.27 1x5aA11 GLN 57 HB3 0.20 0.04 -0.13 -0.04 2.02 2.08 1x5aA11 GLN 57 HG2 0.33 -0.04 -0.08 -0.04 2.40 2.57 1x5aA11 GLN 57 HG3 0.20 -0.01 -0.04 -0.04 2.39 2.49 1x5aA11 GLN 57 HE21 0.13 0.05 -0.13 -0.04 6.97 6.98 1x5aA11 GLN 57 HE22 0.11 0.02 -0.06 -0.04 7.69 7.71 1x5aA11 MET 58 H -0.02 0.14 0.19 -0.55 8.47 8.24 1x5aA11 MET 58 HA 0.08 0.06 0.94 -0.75 4.52 4.85 1x5aA11 MET 58 HB2 -0.02 -0.03 0.12 -0.04 2.15 2.18 1x5aA11 MET 58 HB3 0.02 -0.01 0.09 -0.04 2.03 2.09 1x5aA11 MET 58 HG2 0.05 0.15 -0.01 -0.04 2.63 2.78 1x5aA11 MET 58 HG3 0.04 -0.05 -0.01 -0.04 2.56 2.50 1x5aA11 MET 58 HE3 0.01 -0.00 -0.10 -0.04 2.10 1.97 1x5aA11 VAL 59 H 0.17 0.62 0.42 -0.55 8.24 8.90 1x5aA11 VAL 59 HA 0.12 0.10 1.02 -0.75 4.13 4.61 1x5aA11 VAL 59 HB 0.20 -0.04 0.14 -0.04 2.12 2.37 1x5aA11 VAL 59 HG13 0.18 -0.03 -0.22 -0.04 0.97 0.85 1x5aA11 VAL 59 HG23 0.46 0.10 0.01 -0.04 0.95 1.49 1x5aA11 LEU 60 H 0.10 0.12 0.22 -0.55 8.37 8.26 1x5aA11 LEU 60 HA 0.06 0.10 0.72 -0.75 4.35 4.48 1x5aA11 LEU 60 HB2 0.05 -0.04 0.10 -0.04 1.64 1.71 1x5aA11 LEU 60 HB3 0.03 0.09 0.14 -0.04 1.64 1.86 1x5aA11 LEU 60 HG 0.04 -0.06 0.04 -0.04 1.64 1.61 1x5aA11 LEU 60 HD13 0.02 -0.00 0.04 -0.04 0.93 0.94 1x5aA11 LEU 60 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.86 1x5aA11 GLU 61 H 0.14 -0.05 0.02 -0.55 8.60 8.17 1x5aA11 GLU 61 HA 0.12 0.22 0.72 -0.75 4.29 4.60 1x5aA11 GLU 61 HB2 -0.08 -0.02 0.08 -0.04 2.09 2.03 1x5aA11 GLU 61 HB3 0.01 0.00 0.07 -0.04 1.99 2.03 1x5aA11 GLU 61 HG2 0.02 0.23 0.10 -0.04 2.34 2.65 1x5aA11 GLU 61 HG3 -0.05 -0.03 -0.05 -0.04 2.34 2.16 1x5aA11 PRO 62 HA -0.59 0.12 0.37 -0.51 4.44 3.83 1x5aA11 PRO 62 HB2 -0.60 0.08 0.13 -0.04 2.28 1.85 1x5aA11 PRO 62 HB3 -0.31 0.05 0.16 -0.04 2.02 1.88 1x5aA11 PRO 62 HG2 -0.29 -0.02 -0.01 -0.04 2.03 1.67 1x5aA11 PRO 62 HG3 -0.12 0.05 0.08 -0.04 2.03 1.99 1x5aA11 PRO 62 HD2 -0.09 0.03 0.21 -0.04 3.68 3.78 1x5aA11 PRO 62 HD3 0.06 0.21 0.21 -0.04 3.65 4.09 1x5aA11 ARG 63 H -0.44 -0.02 -0.83 -0.55 8.46 6.62 1x5aA11 ARG 63 HA -1.55 0.15 0.82 -0.75 4.34 3.00 1x5aA11 ARG 63 HB2 -0.35 0.14 0.22 -0.04 1.90 1.86 1x5aA11 ARG 63 HB3 -0.49 -0.03 -0.04 -0.04 1.80 1.20 1x5aA11 ARG 63 HG2 -0.25 -0.10 -0.08 -0.04 1.67 1.20 1x5aA11 ARG 63 HG3 -0.18 -0.01 -0.20 -0.04 1.67 1.24 1x5aA11 ARG 63 HD2 -0.18 0.04 -0.05 -0.04 3.22 2.99 1x5aA11 ARG 63 HD3 -0.20 -0.01 -0.06 -0.04 3.22 2.90 1x5aA11 VAL 64 H -0.24 0.38 0.20 -0.55 8.24 8.03 1x5aA11 VAL 64 HA 0.03 0.08 0.58 -0.75 4.13 4.07 1x5aA11 VAL 64 HB 0.42 0.13 -0.31 -0.04 2.12 2.32 1x5aA11 VAL 64 HG13 0.32 -0.02 -0.15 -0.04 0.97 1.09 1x5aA11 VAL 64 HG23 0.18 0.00 -0.13 -0.04 0.95 0.96 1x5aA11 LEU 65 H 0.04 0.19 0.08 -0.55 8.37 8.13 1x5aA11 LEU 65 HA -0.01 0.24 1.08 -0.75 4.35 4.91 1x5aA11 LEU 65 HB2 -0.02 -0.04 -0.03 -0.04 1.64 1.51 1x5aA11 LEU 65 HB3 -0.01 -0.01 0.14 -0.04 1.64 1.72 1x5aA11 LEU 65 HG -0.02 -0.02 -0.05 -0.04 1.64 1.50 1x5aA11 LEU 65 HD13 -0.02 0.03 -0.27 -0.04 0.93 0.63 1x5aA11 LEU 65 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.80 1x5aA11 LEU 66 H 0.02 0.56 0.22 -0.55 8.37 8.62 1x5aA11 LEU 66 HA 0.04 0.12 0.75 -0.75 4.35 4.50 1x5aA11 LEU 66 HB2 0.03 -0.01 0.05 -0.04 1.64 1.66 1x5aA11 LEU 66 HB3 0.12 0.05 -0.07 -0.04 1.64 1.70 1x5aA11 LEU 66 HG 0.12 -0.04 -0.20 -0.04 1.64 1.49 1x5aA11 LEU 66 HD13 0.15 0.00 -0.17 -0.04 0.93 0.87 1x5aA11 LEU 66 HD23 0.37 0.01 -0.15 -0.04 0.89 1.08 1x5aA11 THR 67 H -0.07 0.22 0.15 -0.55 8.28 8.04 1x5aA11 THR 67 HA -0.06 0.21 0.86 -0.75 4.39 4.64 1x5aA11 THR 67 HB -0.05 -0.06 0.15 -0.04 4.32 4.32 1x5aA11 THR 67 HG23 -0.03 -0.00 -0.27 -0.04 1.22 0.87 1x5aA11 LYS 68 H -0.06 0.25 0.19 -0.55 8.42 8.24 1x5aA11 LYS 68 HA -0.06 0.04 0.36 -0.75 4.32 3.91 1x5aA11 LYS 68 HB2 -0.15 0.12 -0.32 -0.04 1.87 1.48 1x5aA11 LYS 68 HB3 -0.12 -0.00 0.27 -0.04 1.79 1.89 1x5aA11 LYS 68 HG2 -0.06 0.02 0.06 -0.04 1.46 1.44 1x5aA11 LYS 68 HG3 -0.07 -0.05 -0.03 -0.04 1.46 1.27 1x5aA11 LYS 68 HD2 -0.10 0.01 0.01 -0.04 1.69 1.58 1x5aA11 LYS 68 HD3 -0.06 -0.02 -0.00 -0.04 1.68 1.56 1x5aA11 LYS 68 HE2 -0.08 -0.02 -0.06 -0.04 2.99 2.79 1x5aA11 LYS 68 HE3 -0.13 0.04 -0.07 -0.04 2.99 2.79 1x5aA11 LEU 69 H -0.06 0.10 -0.19 -0.55 8.37 7.67 1x5aA11 LEU 69 HA 0.00 0.19 0.72 -0.75 4.35 4.52 1x5aA11 LEU 69 HB2 -0.13 -0.01 -0.37 -0.04 1.64 1.08 1x5aA11 LEU 69 HB3 -0.46 -0.03 -0.06 -0.04 1.64 1.05 1x5aA11 LEU 69 HG -0.16 -0.10 -0.73 -0.04 1.64 0.62 1x5aA11 LEU 69 HD13 -0.31 0.01 -0.39 -0.04 0.93 0.19 1x5aA11 LEU 69 HD23 -0.23 0.03 -0.30 -0.04 0.89 0.35 1x5aA11 GLN 70 H 0.38 0.09 0.06 -0.55 8.47 8.45 1x5aA11 GLN 70 HA 0.09 0.20 0.92 -0.75 4.36 4.82 1x5aA11 GLN 70 HB2 0.21 -0.08 0.03 -0.04 2.15 2.27 1x5aA11 GLN 70 HB3 0.10 0.10 0.00 -0.04 2.02 2.19 1x5aA11 GLN 70 HG2 0.16 -0.07 -0.18 -0.04 2.40 2.28 1x5aA11 GLN 70 HG3 0.11 -0.04 -0.04 -0.04 2.39 2.38 1x5aA11 GLN 70 HE21 0.05 -0.04 -0.03 -0.04 6.97 6.91 1x5aA11 GLN 70 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.64 1x5aA11 PRO 71 HA 0.08 0.06 0.57 -0.51 4.44 4.64 1x5aA11 PRO 71 HB2 0.04 0.01 -0.00 -0.04 2.28 2.29 1x5aA11 PRO 71 HB3 0.04 -0.05 0.09 -0.04 2.02 2.06 1x5aA11 PRO 71 HG2 0.04 0.01 0.10 -0.04 2.03 2.14 1x5aA11 PRO 71 HG3 0.03 -0.03 0.08 -0.04 2.03 2.08 1x5aA11 PRO 71 HD2 0.06 0.02 0.24 -0.04 3.68 3.96 1x5aA11 PRO 71 HD3 0.05 0.19 0.21 -0.04 3.65 4.06 1x5aA11 ASP 72 H 0.08 0.33 -0.00 -0.55 8.40 8.25 1x5aA11 ASP 72 HA 0.06 0.10 0.21 -0.75 4.63 4.25 1x5aA11 ASP 72 HB2 0.04 -0.05 -0.02 -0.04 2.71 2.63 1x5aA11 ASP 72 HB3 0.04 0.18 -0.08 -0.04 2.70 2.80 1x5aA11 THR 73 H 0.14 0.13 -0.01 -0.55 8.28 7.98 1x5aA11 THR 73 HA -0.00 0.13 0.84 -0.75 4.39 4.60 1x5aA11 THR 73 HB 0.21 0.12 -0.06 -0.04 4.32 4.56 1x5aA11 THR 73 HG23 -0.30 0.02 -0.03 -0.04 1.22 0.87 1x5aA11 THR 74 H -0.08 0.12 0.17 -0.55 8.28 7.94 1x5aA11 THR 74 HA 0.07 0.28 0.86 -0.75 4.39 4.84 1x5aA11 THR 74 HB -0.08 -0.06 0.15 -0.04 4.32 4.30 1x5aA11 THR 74 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 1x5aA11 TYR 75 H 0.22 0.58 0.25 -0.55 8.29 8.79 1x5aA11 TYR 75 HA 0.01 0.19 0.99 -0.75 4.56 5.00 1x5aA11 TYR 75 HB2 0.12 -0.03 -0.04 -0.04 3.06 3.07 1x5aA11 TYR 75 HB3 0.07 0.02 -0.16 -0.04 2.98 2.88 1x5aA11 TYR 75 HD2 0.12 0.08 -0.20 -0.04 7.15 7.11 1x5aA11 TYR 75 HE2 0.27 0.12 -0.05 -0.04 6.85 7.15 1x5aA11 ILE 76 H -0.03 0.63 0.28 -0.55 8.25 8.58 1x5aA11 ILE 76 HA 0.08 0.23 0.70 -0.75 4.18 4.43 1x5aA11 ILE 76 HB -0.15 -0.08 0.12 -0.04 1.89 1.74 1x5aA11 ILE 76 HG12 -0.08 0.05 0.03 -0.04 1.49 1.45 1x5aA11 ILE 76 HG13 -0.10 0.01 -0.04 -0.04 1.21 1.04 1x5aA11 ILE 76 HG23 -0.07 0.02 -0.14 -0.04 0.93 0.70 1x5aA11 ILE 76 HD13 -0.07 0.00 -0.15 -0.04 0.88 0.63 1x5aA11 VAL 77 H 0.19 0.43 0.27 -0.55 8.24 8.58 1x5aA11 VAL 77 HA -0.03 0.20 0.87 -0.75 4.13 4.42 1x5aA11 VAL 77 HB 0.29 0.03 -0.03 -0.04 2.12 2.37 1x5aA11 VAL 77 HG13 0.05 -0.03 -0.19 -0.04 0.97 0.76 1x5aA11 VAL 77 HG23 0.09 -0.01 -0.52 -0.04 0.95 0.47 1x5aA11 ARG 78 H -0.01 0.27 0.10 -0.55 8.46 8.26 1x5aA11 ARG 78 HA 0.06 0.08 0.66 -0.75 4.34 4.39 1x5aA11 ARG 78 HB2 0.16 0.05 -0.13 -0.04 1.90 1.94 1x5aA11 ARG 78 HB3 0.07 0.05 -0.25 -0.04 1.80 1.63 1x5aA11 ARG 78 HG2 -0.07 0.14 -0.04 -0.04 1.67 1.67 1x5aA11 ARG 78 HG3 0.09 -0.11 0.12 -0.04 1.67 1.72 1x5aA11 ARG 78 HD2 -0.01 -0.05 -0.09 -0.04 3.22 3.03 1x5aA11 ARG 78 HD3 -0.01 0.05 -0.13 -0.04 3.22 3.09 1x5aA11 VAL 79 H -0.17 0.17 0.13 -0.55 8.24 7.82 1x5aA11 VAL 79 HA -0.20 0.47 1.10 -0.75 4.13 4.75 1x5aA11 VAL 79 HB -1.23 -0.07 -0.15 -0.04 2.12 0.64 1x5aA11 VAL 79 HG13 -1.15 -0.01 -0.14 -0.04 0.97 -0.37 1x5aA11 VAL 79 HG23 -1.04 0.02 -0.14 -0.04 0.95 -0.26 1x5aA11 ARG 80 H -0.19 0.38 0.26 -0.55 8.46 8.35 1x5aA11 ARG 80 HA -0.19 0.12 0.66 -0.75 4.34 4.18 1x5aA11 ARG 80 HB2 -0.37 0.18 -0.17 -0.04 1.90 1.50 1x5aA11 ARG 80 HB3 -0.42 -0.09 -0.24 -0.04 1.80 1.01 1x5aA11 ARG 80 HG2 -1.04 0.01 -0.11 -0.04 1.67 0.48 1x5aA11 ARG 80 HG3 -0.39 -0.17 -0.18 -0.04 1.67 0.89 1x5aA11 ARG 80 HD2 -0.58 0.27 -0.29 -0.04 3.22 2.57 1x5aA11 ARG 80 HD3 -2.09 -0.06 -0.29 -0.04 3.22 0.73 1x5aA11 THR 81 H -0.05 0.19 0.13 -0.55 8.28 8.00 1x5aA11 THR 81 HA 0.20 0.17 0.76 -0.75 4.39 4.76 1x5aA11 THR 81 HB 0.03 -0.06 0.22 -0.04 4.32 4.47 1x5aA11 THR 81 HG23 0.04 0.04 0.00 -0.04 1.22 1.26 1x5aA11 LEU 82 H -0.06 0.36 0.31 -0.55 8.37 8.44 1x5aA11 LEU 82 HA -0.08 0.02 0.50 -0.75 4.35 4.04 1x5aA11 LEU 82 HB2 -0.07 -0.01 -0.08 -0.04 1.64 1.43 1x5aA11 LEU 82 HB3 -0.05 0.02 -0.13 -0.04 1.64 1.44 1x5aA11 LEU 82 HG -0.05 0.00 -0.06 -0.04 1.64 1.49 1x5aA11 LEU 82 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 1x5aA11 LEU 82 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.80 1x5aA11 THR 83 H -0.05 0.16 0.17 -0.55 8.28 8.01 1x5aA11 THR 83 HA -0.04 0.19 0.81 -0.75 4.39 4.60 1x5aA11 THR 83 HB -0.02 -0.01 -0.04 -0.04 4.32 4.20 1x5aA11 THR 83 HG23 -0.03 -0.01 -0.35 -0.04 1.22 0.79 1x5aA11 PRO 84 HA -0.01 0.09 0.41 -0.51 4.44 4.41 1x5aA11 PRO 84 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.22 1x5aA11 PRO 84 HB3 -0.01 0.03 0.07 -0.04 2.02 2.06 1x5aA11 PRO 84 HG2 -0.01 0.03 0.07 -0.04 2.03 2.07 1x5aA11 PRO 84 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 1x5aA11 PRO 84 HD2 -0.02 0.15 0.16 -0.04 3.68 3.93 1x5aA11 PRO 84 HD3 -0.03 0.16 0.12 -0.04 3.65 3.87 1x5aA11 LEU 85 H -0.01 0.16 -0.23 -0.55 8.37 7.74 1x5aA11 LEU 85 HA -0.01 0.17 0.89 -0.75 4.35 4.65 1x5aA11 LEU 85 HB2 -0.01 0.03 0.06 -0.04 1.64 1.68 1x5aA11 LEU 85 HB3 -0.01 0.02 -0.02 -0.04 1.64 1.60 1x5aA11 LEU 85 HG -0.01 -0.08 -0.03 -0.04 1.64 1.48 1x5aA11 LEU 85 HD13 -0.01 0.01 0.08 -0.04 0.93 0.97 1x5aA11 LEU 85 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.84 1x5aA11 GLY 86 H -0.01 0.17 -0.09 -0.55 8.43 7.95 1x5aA11 GLY 86 HA2 -0.01 0.03 0.34 -0.51 4.01 3.85 1x5aA11 GLY 86 HA3 -0.01 0.09 0.54 -0.51 4.01 4.12 1x5aA11 PRO 87 HA -0.05 -0.01 0.47 -0.51 4.44 4.34 1x5aA11 PRO 87 HB2 -0.10 0.17 -0.02 -0.04 2.28 2.29 1x5aA11 PRO 87 HB3 -0.05 -0.10 0.16 -0.04 2.02 1.99 1x5aA11 PRO 87 HG2 -0.02 0.05 0.03 -0.04 2.03 2.05 1x5aA11 PRO 87 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1x5aA11 PRO 87 HD2 -0.01 0.06 0.18 -0.04 3.68 3.87 1x5aA11 PRO 87 HD3 -0.01 0.10 0.10 -0.04 3.65 3.80 1x5aA11 GLY 88 H -0.08 0.31 0.21 -0.55 8.43 8.32 1x5aA11 GLY 88 HA2 -0.05 0.08 0.44 -0.51 4.01 3.97 1x5aA11 GLY 88 HA3 -0.08 -0.00 0.39 -0.51 4.01 3.81 1x5aA11 PRO 89 HA -0.03 0.06 0.39 -0.51 4.44 4.35 1x5aA11 PRO 89 HB2 0.01 0.06 -0.12 -0.04 2.28 2.19 1x5aA11 PRO 89 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1x5aA11 PRO 89 HG2 -0.02 -0.17 0.07 -0.04 2.03 1.87 1x5aA11 PRO 89 HG3 -0.01 0.30 0.12 -0.04 2.03 2.40 1x5aA11 PRO 89 HD2 -0.04 0.01 0.25 -0.04 3.68 3.86 1x5aA11 PRO 89 HD3 -0.03 0.18 0.19 -0.04 3.65 3.95 1x5aA11 PHE 90 H 0.15 0.10 0.08 -0.55 8.34 8.11 1x5aA11 PHE 90 HA -0.02 0.09 0.52 -0.75 4.62 4.45 1x5aA11 PHE 90 HB2 -0.00 -0.06 0.11 -0.04 3.15 3.15 1x5aA11 PHE 90 HB3 0.01 0.10 -0.08 -0.04 3.06 3.04 1x5aA11 PHE 90 HD2 -0.01 -0.00 -0.14 -0.04 7.28 7.09 1x5aA11 PHE 90 HE2 -0.00 0.02 -0.14 -0.04 7.38 7.21 1x5aA11 PHE 90 HZ -0.00 -0.05 -0.12 -0.04 7.32 7.10 1x5aA11 SER 91 H 0.05 0.30 0.10 -0.55 8.46 8.36 1x5aA11 SER 91 HA 0.07 0.01 0.31 -0.75 4.49 4.12 1x5aA11 SER 91 HB2 0.18 0.06 0.18 -0.04 3.95 4.32 1x5aA11 SER 91 HB3 -0.01 0.25 0.26 -0.04 3.93 4.39 1x5aA11 PRO 92 HA -0.04 0.04 0.48 -0.51 4.44 4.42 1x5aA11 PRO 92 HB2 -0.22 0.06 -0.06 -0.04 2.28 2.02 1x5aA11 PRO 92 HB3 -0.07 0.02 0.10 -0.04 2.02 2.02 1x5aA11 PRO 92 HG2 -0.38 0.02 0.10 -0.04 2.03 1.73 1x5aA11 PRO 92 HG3 -0.06 0.03 0.08 -0.04 2.03 2.04 1x5aA11 PRO 92 HD2 0.22 0.09 0.26 -0.04 3.68 4.21 1x5aA11 PRO 92 HD3 0.04 0.10 0.16 -0.04 3.65 3.92 1x5aA11 ASP 93 H -0.07 0.09 0.14 -0.55 8.40 8.02 1x5aA11 ASP 93 HA -0.04 0.04 0.28 -0.75 4.63 4.15 1x5aA11 ASP 93 HB2 -0.09 -0.01 -0.00 -0.04 2.71 2.56 1x5aA11 ASP 93 HB3 -0.07 0.02 0.10 -0.04 2.70 2.71 1x5aA11 HIS 94 H 0.07 0.25 0.26 -0.55 8.41 8.45 1x5aA11 HIS 94 HA -0.23 0.06 0.80 -0.75 4.63 4.50 1x5aA11 HIS 94 HB2 0.10 0.17 0.32 -0.04 3.26 3.81 1x5aA11 HIS 94 HB3 -0.49 -0.01 0.07 -0.04 3.20 2.73 1x5aA11 HIS 94 HD2 -0.05 0.01 0.07 -0.04 6.97 6.95 1x5aA11 HIS 94 HE1 0.02 -0.02 0.14 -0.04 7.75 7.84 1x5aA11 GLU 95 H -0.29 0.19 0.18 -0.55 8.60 8.13 1x5aA11 GLU 95 HA -0.16 0.01 0.41 -0.75 4.29 3.80 1x5aA11 GLU 95 HB2 -0.18 0.00 0.14 -0.04 2.09 2.02 1x5aA11 GLU 95 HB3 -0.12 -0.00 -0.07 -0.04 1.99 1.76 1x5aA11 GLU 95 HG2 -0.08 -0.02 -0.01 -0.04 2.34 2.19 1x5aA11 GLU 95 HG3 -0.09 -0.01 -0.03 -0.04 2.34 2.17 1x5aA11 PHE 96 H 0.03 0.17 0.18 -0.55 8.34 8.17 1x5aA11 PHE 96 HA 0.06 0.12 0.76 -0.75 4.62 4.80 1x5aA11 PHE 96 HB2 0.10 0.35 0.12 -0.04 3.15 3.67 1x5aA11 PHE 96 HB3 0.08 -0.06 0.02 -0.04 3.06 3.06 1x5aA11 PHE 96 HD2 0.06 -0.01 0.04 -0.04 7.28 7.34 1x5aA11 PHE 96 HE2 0.05 -0.05 -0.02 -0.04 7.38 7.33 1x5aA11 PHE 96 HZ -0.04 0.11 -0.09 -0.04 7.32 7.25 1x5aA11 ARG 97 H 0.25 0.23 0.17 -0.55 8.46 8.55 1x5aA11 ARG 97 HA 0.16 0.19 0.91 -0.75 4.34 4.85 1x5aA11 ARG 97 HB2 0.08 -0.03 -0.18 -0.04 1.90 1.73 1x5aA11 ARG 97 HB3 0.09 -0.00 -0.00 -0.04 1.80 1.84 1x5aA11 ARG 97 HG2 0.08 0.31 -0.17 -0.04 1.67 1.85 1x5aA11 ARG 97 HG3 0.07 -0.08 -0.17 -0.04 1.67 1.45 1x5aA11 ARG 97 HD2 0.04 0.01 -0.09 -0.04 3.22 3.14 1x5aA11 ARG 97 HD3 0.04 -0.04 -0.10 -0.04 3.22 3.08 1x5aA11 THR 98 H 0.17 0.31 0.17 -0.55 8.28 8.38 1x5aA11 THR 98 HA 0.09 0.06 0.63 -0.75 4.39 4.42 1x5aA11 THR 98 HB 0.09 0.12 0.18 -0.04 4.32 4.67 1x5aA11 THR 98 HG23 0.18 -0.00 -0.02 -0.04 1.22 1.34 1x5aA11 SER 99 H 0.05 0.09 -0.28 -0.55 8.46 7.77 1x5aA11 SER 99 HA 0.04 0.13 0.37 -0.75 4.49 4.28 1x5aA11 SER 99 HB2 0.03 -0.22 -0.05 -0.04 3.95 3.66 1x5aA11 SER 99 HB3 0.02 0.15 -0.03 -0.04 3.93 4.03 1x5aA11 PRO 100 HA 0.03 0.06 0.44 -0.51 4.44 4.47 1x5aA11 PRO 100 HB2 0.02 0.13 0.00 -0.04 2.28 2.39 1x5aA11 PRO 100 HB3 0.02 -0.00 0.11 -0.04 2.02 2.11 1x5aA11 PRO 100 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 1x5aA11 PRO 100 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 1x5aA11 PRO 100 HD2 0.03 0.05 0.20 -0.04 3.68 3.92 1x5aA11 PRO 100 HD3 0.03 0.16 0.19 -0.04 3.65 3.99 1x5aA11 PRO 101 HA 0.02 0.05 0.38 -0.51 4.44 4.38 1x5aA11 PRO 101 HB2 0.02 0.05 0.04 -0.04 2.28 2.35 1x5aA11 PRO 101 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1x5aA11 PRO 101 HG2 0.02 0.04 -0.08 -0.04 2.03 1.96 1x5aA11 PRO 101 HG3 0.02 0.08 -0.00 -0.04 2.03 2.09 1x5aA11 PRO 101 HD2 0.02 0.08 0.15 -0.04 3.68 3.89 1x5aA11 PRO 101 HD3 0.03 0.14 0.06 -0.04 3.65 3.84 1x5aA11 SER 102 H 0.01 0.08 0.12 -0.55 8.46 8.12 1x5aA11 SER 102 HA 0.01 0.04 0.39 -0.75 4.49 4.18 1x5aA11 SER 102 HB2 0.01 -0.02 0.18 -0.04 3.95 4.08 1x5aA11 SER 102 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 1x5aA11 GLY 103 H 0.01 0.17 0.15 -0.55 8.43 8.21 1x5aA11 GLY 103 HA2 0.01 0.17 0.88 -0.51 4.01 4.56 1x5aA11 GLY 103 HA3 0.01 0.04 0.33 -0.51 4.01 3.87 1x5aA11 PRO 104 HA 0.01 0.11 0.40 -0.51 4.44 4.45 1x5aA11 PRO 104 HB2 0.00 -0.06 0.00 -0.04 2.28 2.19 1x5aA11 PRO 104 HB3 0.00 0.05 0.06 -0.04 2.02 2.10 1x5aA11 PRO 104 HG2 0.01 -0.07 0.12 -0.04 2.03 2.05 1x5aA11 PRO 104 HG3 0.01 0.09 0.07 -0.04 2.03 2.15 1x5aA11 PRO 104 HD2 0.01 0.12 0.28 -0.04 3.68 4.04 1x5aA11 PRO 104 HD3 0.01 0.26 -0.10 -0.04 3.65 3.79 1x5aA11 SER 105 H 0.01 0.15 -0.10 -0.55 8.46 7.97 1x5aA11 SER 105 HA 0.01 0.02 0.21 -0.75 4.49 3.97 1x5aA11 SER 105 HB2 0.01 0.19 -0.37 -0.04 3.95 3.74 1x5aA11 SER 105 HB3 0.00 -0.04 0.18 -0.04 3.93 4.02 1x5aA11 SER 106 H 0.00 -0.01 -0.54 -0.55 8.46 7.37 1x5aA11 SER 106 HA 0.00 0.11 0.55 -0.75 4.49 4.40 1x5aA11 SER 106 HB2 0.00 0.01 0.01 -0.04 3.95 3.93 1x5aA11 SER 106 HB3 0.00 0.04 -0.01 -0.04 3.93 3.93 1x5aA11 GLY 107 H 0.00 0.27 0.13 -0.55 8.43 8.29 1x5aA11 GLY 107 HA2 0.00 0.05 0.18 -0.51 4.01 3.73 1x5aA11 GLY 107 HA3 0.00 0.06 0.16 -0.51 4.01 3.72