============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 14 0.900 7.810 10.721 20.935 -99.200 -91.000 TYR 44 0.840 14.544 4.985 -9.073 -99.200 -91.000 TYR 49 0.840 4.975 11.361 -4.181 -99.200 -91.000 PHE 78 1.000 3.440 -0.312 0.341 -99.200 -91.000 HIS 83 0.900 8.908 1.604 -9.200 -99.200 -91.000 HIS 95 0.900 -9.287 -6.914 2.904 -99.200 -91.000 HIS 108 0.900 -1.789 30.946 1.185 -99.200 -91.000 TRP 118 1.040 19.008 13.077 -10.349 -99.200 -91.000 TRP6 118 1.020 18.181 12.377 -12.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uf1A5 GLY 1 HA2 0.00 -0.03 0.22 -0.51 4.01 3.69 1uf1A5 GLY 1 HA3 0.00 -0.04 0.16 -0.51 4.01 3.62 1uf1A5 SER 2 H 0.00 0.27 0.16 -0.55 8.46 8.34 1uf1A5 SER 2 HA 0.01 0.14 0.66 -0.75 4.49 4.54 1uf1A5 SER 2 HB2 0.00 -0.03 -0.05 -0.04 3.95 3.82 1uf1A5 SER 2 HB3 0.00 -0.04 0.10 -0.04 3.93 3.96 1uf1A5 SER 3 H 0.00 0.29 0.19 -0.55 8.46 8.39 1uf1A5 SER 3 HA 0.00 0.07 0.43 -0.75 4.49 4.24 1uf1A5 SER 3 HB2 0.00 0.17 -0.43 -0.04 3.95 3.65 1uf1A5 SER 3 HB3 0.00 -0.07 -0.14 -0.04 3.93 3.69 1uf1A5 GLY 4 H 0.00 0.19 0.10 -0.55 8.43 8.18 1uf1A5 GLY 4 HA2 0.00 0.24 0.91 -0.51 4.01 4.66 1uf1A5 GLY 4 HA3 0.00 0.05 0.37 -0.51 4.01 3.92 1uf1A5 SER 5 H 0.00 0.14 -0.31 -0.55 8.46 7.75 1uf1A5 SER 5 HA -0.00 0.16 0.63 -0.75 4.49 4.52 1uf1A5 SER 5 HB2 0.00 0.00 -0.23 -0.04 3.95 3.68 1uf1A5 SER 5 HB3 -0.00 -0.06 0.18 -0.04 3.93 4.00 1uf1A5 SER 6 H -0.01 0.22 -0.04 -0.55 8.46 8.08 1uf1A5 SER 6 HA -0.01 0.18 0.59 -0.75 4.49 4.50 1uf1A5 SER 6 HB2 -0.03 0.01 0.19 -0.04 3.95 4.08 1uf1A5 SER 6 HB3 -0.01 0.09 0.10 -0.04 3.93 4.06 1uf1A5 GLY 7 H -0.01 0.25 -0.48 -0.55 8.43 7.65 1uf1A5 GLY 7 HA2 -0.02 0.16 0.78 -0.51 4.01 4.43 1uf1A5 GLY 7 HA3 -0.01 -0.00 0.21 -0.51 4.01 3.69 1uf1A5 ASP 8 H -0.00 -0.03 0.06 -0.55 8.40 7.88 1uf1A5 ASP 8 HA -0.00 0.00 0.35 -0.75 4.63 4.23 1uf1A5 ASP 8 HB2 0.00 0.20 -0.40 -0.04 2.71 2.47 1uf1A5 ASP 8 HB3 0.00 -0.01 0.04 -0.04 2.70 2.69 1uf1A5 ARG 9 H 0.00 0.12 0.10 -0.55 8.46 8.13 1uf1A5 ARG 9 HA 0.00 0.20 0.90 -0.75 4.34 4.68 1uf1A5 ARG 9 HB2 0.00 -0.06 0.14 -0.04 1.90 1.95 1uf1A5 ARG 9 HB3 0.00 0.10 -0.05 -0.04 1.80 1.81 1uf1A5 ARG 9 HG2 0.00 -0.03 -0.27 -0.04 1.67 1.32 1uf1A5 ARG 9 HG3 0.00 -0.03 -0.04 -0.04 1.67 1.57 1uf1A5 ARG 9 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 1uf1A5 ARG 9 HD3 0.00 0.09 -0.02 -0.04 3.22 3.26 1uf1A5 ARG 10 H 0.00 0.22 0.07 -0.55 8.46 8.21 1uf1A5 ARG 10 HA 0.01 0.08 0.73 -0.75 4.34 4.40 1uf1A5 ARG 10 HB2 0.00 0.06 -0.02 -0.04 1.90 1.90 1uf1A5 ARG 10 HB3 0.00 0.04 0.01 -0.04 1.80 1.81 1uf1A5 ARG 10 HG2 0.01 0.02 -0.07 -0.04 1.67 1.58 1uf1A5 ARG 10 HG3 0.01 -0.04 0.05 -0.04 1.67 1.65 1uf1A5 ARG 10 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.09 1uf1A5 ARG 10 HD3 0.00 0.04 -0.07 -0.04 3.22 3.15 1uf1A5 SER 11 H 0.01 0.06 0.11 -0.55 8.46 8.10 1uf1A5 SER 11 HA 0.02 -0.08 0.41 -0.75 4.49 4.09 1uf1A5 SER 11 HB2 0.02 0.20 0.22 -0.04 3.95 4.34 1uf1A5 SER 11 HB3 0.03 0.11 0.07 -0.04 3.93 4.09 1uf1A5 THR 12 H 0.03 0.01 0.10 -0.55 8.28 7.87 1uf1A5 THR 12 HA 0.01 0.17 0.47 -0.75 4.39 4.29 1uf1A5 THR 12 HB 0.01 0.01 0.00 -0.04 4.32 4.30 1uf1A5 THR 12 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1uf1A5 LEU 13 H 0.06 -0.04 -0.00 -0.55 8.37 7.84 1uf1A5 LEU 13 HA 0.01 0.26 0.85 -0.75 4.35 4.71 1uf1A5 LEU 13 HB2 0.11 -0.05 0.01 -0.04 1.64 1.67 1uf1A5 LEU 13 HB3 -0.04 -0.10 0.12 -0.04 1.64 1.58 1uf1A5 LEU 13 HG -0.01 0.18 -0.10 -0.04 1.64 1.67 1uf1A5 LEU 13 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.75 1uf1A5 LEU 13 HD23 -0.03 -0.00 0.00 -0.04 0.89 0.82 1uf1A5 HIS 14 H -0.13 0.06 0.09 -0.55 8.41 7.89 1uf1A5 HIS 14 HA 0.00 0.01 0.34 -0.75 4.63 4.23 1uf1A5 HIS 14 HB2 0.00 0.19 -0.20 -0.04 3.26 3.21 1uf1A5 HIS 14 HB3 0.00 -0.06 0.06 -0.04 3.20 3.16 1uf1A5 HIS 14 HD2 0.00 -0.05 -0.18 -0.04 6.97 6.70 1uf1A5 HIS 14 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 1uf1A5 LEU 15 H 0.12 0.10 -0.00 -0.55 8.37 8.05 1uf1A5 LEU 15 HA 0.04 0.16 0.56 -0.75 4.35 4.35 1uf1A5 LEU 15 HB2 0.02 0.12 -0.28 -0.04 1.64 1.46 1uf1A5 LEU 15 HB3 0.02 -0.07 0.05 -0.04 1.64 1.60 1uf1A5 LEU 15 HG 0.02 0.07 -0.23 -0.04 1.64 1.46 1uf1A5 LEU 15 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 1uf1A5 LEU 15 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 1uf1A5 LEU 16 H 0.03 0.18 0.08 -0.55 8.37 8.12 1uf1A5 LEU 16 HA 0.02 0.09 0.80 -0.75 4.35 4.51 1uf1A5 LEU 16 HB2 0.01 -0.03 0.12 -0.04 1.64 1.69 1uf1A5 LEU 16 HB3 0.01 0.18 -0.00 -0.04 1.64 1.78 1uf1A5 LEU 16 HG 0.01 -0.06 -0.03 -0.04 1.64 1.53 1uf1A5 LEU 16 HD13 -0.01 0.00 -0.00 -0.04 0.93 0.88 1uf1A5 LEU 16 HD23 0.01 0.02 0.07 -0.04 0.89 0.94 1uf1A5 GLN 17 H 0.01 0.05 0.16 -0.55 8.47 8.14 1uf1A5 GLN 17 HA 0.01 0.17 0.50 -0.75 4.36 4.28 1uf1A5 GLN 17 HB2 0.01 -0.02 0.08 -0.04 2.15 2.18 1uf1A5 GLN 17 HB3 0.01 -0.09 0.15 -0.04 2.02 2.05 1uf1A5 GLN 17 HG2 0.01 0.01 0.04 -0.04 2.40 2.41 1uf1A5 GLN 17 HG3 0.01 0.06 -0.01 -0.04 2.39 2.41 1uf1A5 GLN 17 HE21 0.01 0.05 -0.08 -0.04 6.97 6.91 1uf1A5 GLN 17 HE22 0.02 0.04 0.10 -0.04 7.69 7.81 1uf1A5 GLY 18 H 0.00 0.14 0.11 -0.55 8.43 8.14 1uf1A5 GLY 18 HA2 0.00 -0.03 0.32 -0.51 4.01 3.80 1uf1A5 GLY 18 HA3 0.00 0.21 0.71 -0.51 4.01 4.42 1uf1A5 GLY 19 H -0.00 0.12 0.08 -0.55 8.43 8.08 1uf1A5 GLY 19 HA2 -0.00 0.12 0.48 -0.51 4.01 4.09 1uf1A5 GLY 19 HA3 -0.00 0.09 0.41 -0.51 4.01 4.00 1uf1A5 ASP 20 H -0.00 0.11 0.08 -0.55 8.40 8.04 1uf1A5 ASP 20 HA -0.00 0.29 0.86 -0.75 4.63 5.01 1uf1A5 ASP 20 HB2 -0.00 -0.06 -0.05 -0.04 2.71 2.56 1uf1A5 ASP 20 HB3 -0.00 0.00 0.15 -0.04 2.70 2.81 1uf1A5 GLU 21 H -0.01 0.09 -0.06 -0.55 8.60 8.07 1uf1A5 GLU 21 HA -0.01 0.21 0.76 -0.75 4.29 4.49 1uf1A5 GLU 21 HB2 -0.01 0.00 0.02 -0.04 2.09 2.06 1uf1A5 GLU 21 HB3 -0.02 0.03 -0.08 -0.04 1.99 1.88 1uf1A5 GLU 21 HG2 -0.01 0.04 -0.08 -0.04 2.34 2.25 1uf1A5 GLU 21 HG3 -0.01 0.06 -0.15 -0.04 2.34 2.19 1uf1A5 LYS 22 H -0.02 0.49 0.13 -0.55 8.42 8.47 1uf1A5 LYS 22 HA -0.01 0.13 0.94 -0.75 4.32 4.62 1uf1A5 LYS 22 HB2 -0.01 -0.03 -0.15 -0.04 1.87 1.63 1uf1A5 LYS 22 HB3 -0.02 0.03 0.10 -0.04 1.79 1.87 1uf1A5 LYS 22 HG2 -0.01 0.03 -0.23 -0.04 1.46 1.20 1uf1A5 LYS 22 HG3 -0.01 0.01 0.00 -0.04 1.46 1.42 1uf1A5 LYS 22 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 1uf1A5 LYS 22 HD3 -0.01 -0.04 -0.10 -0.04 1.68 1.49 1uf1A5 LYS 22 HE2 -0.01 -0.06 -0.14 -0.04 2.99 2.73 1uf1A5 LYS 22 HE3 -0.01 0.06 -0.09 -0.04 2.99 2.91 1uf1A5 LYS 23 H -0.02 0.17 0.10 -0.55 8.42 8.11 1uf1A5 LYS 23 HA -0.04 0.33 0.94 -0.75 4.32 4.80 1uf1A5 LYS 23 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.85 1uf1A5 LYS 23 HB3 -0.02 -0.02 -0.10 -0.04 1.79 1.60 1uf1A5 LYS 23 HG2 -0.05 0.05 -0.23 -0.04 1.46 1.20 1uf1A5 LYS 23 HG3 -0.04 -0.05 -0.15 -0.04 1.46 1.19 1uf1A5 LYS 23 HD2 -0.03 0.02 -0.07 -0.04 1.69 1.56 1uf1A5 LYS 23 HD3 -0.04 -0.02 -0.10 -0.04 1.68 1.48 1uf1A5 LYS 23 HE2 -0.05 -0.01 -0.13 -0.04 2.99 2.76 1uf1A5 LYS 23 HE3 -0.03 0.02 -0.08 -0.04 2.99 2.85 1uf1A5 VAL 24 H -0.03 0.55 0.20 -0.55 8.24 8.41 1uf1A5 VAL 24 HA -0.01 0.15 0.91 -0.75 4.13 4.43 1uf1A5 VAL 24 HB -0.02 -0.11 0.15 -0.04 2.12 2.10 1uf1A5 VAL 24 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.86 1uf1A5 VAL 24 HG23 -0.02 0.07 -0.35 -0.04 0.95 0.60 1uf1A5 ASN 25 H 0.01 0.15 0.09 -0.55 8.53 8.23 1uf1A5 ASN 25 HA 0.06 0.06 0.61 -0.75 4.76 4.74 1uf1A5 ASN 25 HB2 0.26 -0.01 0.00 -0.04 2.88 3.09 1uf1A5 ASN 25 HB3 0.06 -0.02 0.05 -0.04 2.79 2.84 1uf1A5 ASN 25 HD21 0.10 -0.02 -0.12 -0.04 7.03 6.95 1uf1A5 ASN 25 HD22 0.03 0.02 -0.04 -0.04 7.74 7.71 1uf1A5 LEU 26 H 0.19 0.16 0.26 -0.55 8.37 8.43 1uf1A5 LEU 26 HA 0.00 0.11 0.70 -0.75 4.35 4.41 1uf1A5 LEU 26 HB2 0.03 0.08 0.12 -0.04 1.64 1.83 1uf1A5 LEU 26 HB3 0.00 -0.05 -0.05 -0.04 1.64 1.51 1uf1A5 LEU 26 HG 0.01 0.12 -0.57 -0.04 1.64 1.16 1uf1A5 LEU 26 HD13 -0.00 -0.05 -0.18 -0.04 0.93 0.66 1uf1A5 LEU 26 HD23 -0.00 0.06 0.08 -0.04 0.89 0.99 1uf1A5 VAL 27 H -0.05 0.22 0.08 -0.55 8.24 7.94 1uf1A5 VAL 27 HA -0.16 0.16 0.90 -0.75 4.13 4.28 1uf1A5 VAL 27 HB -0.10 0.01 0.11 -0.04 2.12 2.10 1uf1A5 VAL 27 HG13 -0.13 0.00 -0.16 -0.04 0.97 0.64 1uf1A5 VAL 27 HG23 -0.31 0.02 -0.19 -0.04 0.95 0.42 1uf1A5 LEU 28 H -0.03 0.55 0.04 -0.55 8.37 8.38 1uf1A5 LEU 28 HA -0.02 0.01 0.50 -0.75 4.35 4.09 1uf1A5 LEU 28 HB2 -0.00 0.08 0.26 -0.04 1.64 1.94 1uf1A5 LEU 28 HB3 -0.00 -0.02 -0.14 -0.04 1.64 1.43 1uf1A5 LEU 28 HG 0.00 0.03 -0.08 -0.04 1.64 1.54 1uf1A5 LEU 28 HD13 0.01 0.03 -0.08 -0.04 0.93 0.86 1uf1A5 LEU 28 HD23 -0.00 -0.06 -0.36 -0.04 0.89 0.43 1uf1A5 GLY 29 H -0.02 0.19 0.07 -0.55 8.43 8.12 1uf1A5 GLY 29 HA2 -0.02 0.07 0.37 -0.51 4.01 3.92 1uf1A5 GLY 29 HA3 -0.02 0.04 0.34 -0.51 4.01 3.86 1uf1A5 ASP 30 H -0.01 0.60 0.19 -0.55 8.40 8.64 1uf1A5 ASP 30 HA -0.00 0.05 0.37 -0.75 4.63 4.29 1uf1A5 ASP 30 HB2 -0.01 0.11 -0.29 -0.04 2.71 2.49 1uf1A5 ASP 30 HB3 -0.00 0.02 0.10 -0.04 2.70 2.77 1uf1A5 GLY 31 H -0.00 0.45 0.33 -0.55 8.43 8.66 1uf1A5 GLY 31 HA2 0.00 0.18 0.73 -0.51 4.01 4.41 1uf1A5 GLY 31 HA3 -0.00 -0.03 0.38 -0.51 4.01 3.85 1uf1A5 ARG 32 H -0.00 0.47 -0.21 -0.55 8.46 8.16 1uf1A5 ARG 32 HA -0.00 0.15 0.69 -0.75 4.34 4.42 1uf1A5 ARG 32 HB2 -0.01 -0.08 -0.16 -0.04 1.90 1.61 1uf1A5 ARG 32 HB3 -0.00 -0.00 0.09 -0.04 1.80 1.84 1uf1A5 ARG 32 HG2 -0.01 0.36 -0.34 -0.04 1.67 1.65 1uf1A5 ARG 32 HG3 -0.01 -0.09 -0.40 -0.04 1.67 1.13 1uf1A5 ARG 32 HD2 -0.01 -0.12 0.08 -0.04 3.22 3.13 1uf1A5 ARG 32 HD3 -0.01 0.02 0.05 -0.04 3.22 3.24 1uf1A5 SER 33 H 0.00 0.19 0.16 -0.55 8.46 8.26 1uf1A5 SER 33 HA 0.01 0.29 0.73 -0.75 4.49 4.76 1uf1A5 SER 33 HB2 0.01 -0.08 -0.07 -0.04 3.95 3.76 1uf1A5 SER 33 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 1uf1A5 LEU 34 H 0.01 0.20 0.15 -0.55 8.37 8.18 1uf1A5 LEU 34 HA 0.00 0.06 0.74 -0.75 4.35 4.40 1uf1A5 LEU 34 HB2 0.01 -0.05 0.13 -0.04 1.64 1.69 1uf1A5 LEU 34 HB3 0.00 0.01 -0.00 -0.04 1.64 1.61 1uf1A5 LEU 34 HG 0.01 0.08 -0.03 -0.04 1.64 1.66 1uf1A5 LEU 34 HD13 -0.00 0.04 -0.00 -0.04 0.93 0.92 1uf1A5 LEU 34 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.78 1uf1A5 GLY 35 H 0.01 0.09 0.10 -0.55 8.43 8.09 1uf1A5 GLY 35 HA2 0.01 0.09 0.26 -0.51 4.01 3.86 1uf1A5 GLY 35 HA3 0.01 0.08 0.59 -0.51 4.01 4.18 1uf1A5 LEU 36 H 0.02 0.07 0.06 -0.55 8.37 7.97 1uf1A5 LEU 36 HA 0.01 0.43 0.96 -0.75 4.35 4.99 1uf1A5 LEU 36 HB2 0.02 -0.03 0.02 -0.04 1.64 1.62 1uf1A5 LEU 36 HB3 0.02 0.04 -0.05 -0.04 1.64 1.61 1uf1A5 LEU 36 HG 0.01 -0.17 -0.53 -0.04 1.64 0.90 1uf1A5 LEU 36 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.80 1uf1A5 LEU 36 HD23 0.00 0.04 -0.13 -0.04 0.89 0.76 1uf1A5 THR 37 H 0.02 0.46 0.06 -0.55 8.28 8.27 1uf1A5 THR 37 HA 0.04 0.18 0.66 -0.75 4.39 4.52 1uf1A5 THR 37 HB 0.02 -0.07 -0.29 -0.04 4.32 3.93 1uf1A5 THR 37 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 1uf1A5 ILE 38 H 0.07 0.29 -0.14 -0.55 8.25 7.92 1uf1A5 ILE 38 HA 0.05 0.16 0.62 -0.75 4.18 4.25 1uf1A5 ILE 38 HB 0.07 0.10 0.01 -0.04 1.89 2.04 1uf1A5 ILE 38 HG12 0.10 -0.00 -0.01 -0.04 1.49 1.54 1uf1A5 ILE 38 HG13 0.18 -0.05 0.03 -0.04 1.21 1.33 1uf1A5 ILE 38 HG23 0.05 -0.03 -0.08 -0.04 0.93 0.83 1uf1A5 ILE 38 HD13 0.20 -0.01 -0.18 -0.04 0.88 0.86 1uf1A5 ARG 39 H 0.00 0.46 0.13 -0.55 8.46 8.50 1uf1A5 ARG 39 HA -0.40 0.08 0.78 -0.75 4.34 4.04 1uf1A5 ARG 39 HB2 -0.21 -0.05 0.01 -0.04 1.90 1.61 1uf1A5 ARG 39 HB3 -0.08 0.09 -0.24 -0.04 1.80 1.53 1uf1A5 ARG 39 HG2 -0.04 0.03 -0.19 -0.04 1.67 1.43 1uf1A5 ARG 39 HG3 -0.00 -0.06 -0.04 -0.04 1.67 1.52 1uf1A5 ARG 39 HD2 -0.11 -0.00 -0.11 -0.04 3.22 2.96 1uf1A5 ARG 39 HD3 -0.15 -0.01 -0.25 -0.04 3.22 2.77 1uf1A5 GLY 40 H -0.65 0.03 0.08 -0.55 8.43 7.34 1uf1A5 GLY 40 HA2 -0.27 -0.11 0.37 -0.51 4.01 3.50 1uf1A5 GLY 40 HA3 -0.09 0.29 0.60 -0.51 4.01 4.30 1uf1A5 GLY 41 H 0.03 0.00 0.17 -0.55 8.43 8.09 1uf1A5 GLY 41 HA2 0.00 0.25 0.22 -0.51 4.01 3.97 1uf1A5 GLY 41 HA3 0.04 -0.09 0.34 -0.51 4.01 3.78 1uf1A5 ALA 42 H 0.00 0.70 -0.18 -0.55 8.40 8.38 1uf1A5 ALA 42 HA -0.00 0.16 0.30 -0.75 4.34 4.04 1uf1A5 ALA 42 HB3 -0.03 0.00 -0.34 -0.04 1.41 1.01 1uf1A5 GLU 43 H 0.05 -0.04 -0.29 -0.55 8.60 7.78 1uf1A5 GLU 43 HA -0.08 0.15 0.42 -0.75 4.29 4.03 1uf1A5 GLU 43 HB2 0.06 -0.23 0.12 -0.04 2.09 2.01 1uf1A5 GLU 43 HB3 -0.15 0.07 -0.02 -0.04 1.99 1.85 1uf1A5 GLU 43 HG2 -0.17 0.10 0.06 -0.04 2.34 2.29 1uf1A5 GLU 43 HG3 -0.05 -0.05 0.05 -0.04 2.34 2.25 1uf1A5 TYR 44 H 0.24 0.00 -0.21 -0.55 8.29 7.77 1uf1A5 TYR 44 HA -0.08 0.23 0.70 -0.75 4.56 4.66 1uf1A5 TYR 44 HB2 -0.11 -0.12 0.12 -0.04 3.06 2.91 1uf1A5 TYR 44 HB3 -0.17 0.08 0.17 -0.04 2.98 3.02 1uf1A5 TYR 44 HD2 -0.13 -0.04 -0.00 -0.04 7.15 6.93 1uf1A5 TYR 44 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.78 1uf1A5 GLY 45 H 0.02 0.16 -0.79 -0.55 8.43 7.27 1uf1A5 GLY 45 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 1uf1A5 GLY 45 HA3 0.01 0.00 0.32 -0.51 4.01 3.83 1uf1A5 LEU 46 H 0.05 0.21 -0.36 -0.55 8.37 7.73 1uf1A5 LEU 46 HA 0.05 0.17 0.94 -0.75 4.35 4.75 1uf1A5 LEU 46 HB2 -0.00 0.13 -0.05 -0.04 1.64 1.68 1uf1A5 LEU 46 HB3 0.00 -0.26 0.08 -0.04 1.64 1.43 1uf1A5 LEU 46 HG 0.21 -0.02 0.06 -0.04 1.64 1.85 1uf1A5 LEU 46 HD13 0.01 0.00 0.05 -0.04 0.93 0.95 1uf1A5 LEU 46 HD23 -0.02 -0.04 -0.03 -0.04 0.89 0.76 1uf1A5 GLY 47 H 0.12 0.08 0.10 -0.55 8.43 8.18 1uf1A5 GLY 47 HA2 -0.05 0.18 0.35 -0.51 4.01 3.99 1uf1A5 GLY 47 HA3 -0.15 0.01 0.32 -0.51 4.01 3.67 1uf1A5 ILE 48 H -0.15 0.24 0.16 -0.55 8.25 7.95 1uf1A5 ILE 48 HA -0.03 0.31 0.72 -0.75 4.18 4.44 1uf1A5 ILE 48 HB 0.04 0.04 0.32 -0.04 1.89 2.24 1uf1A5 ILE 48 HG12 0.02 0.10 0.08 -0.04 1.49 1.65 1uf1A5 ILE 48 HG13 0.19 -0.14 0.06 -0.04 1.21 1.28 1uf1A5 ILE 48 HG23 0.13 -0.01 -0.06 -0.04 0.93 0.96 1uf1A5 ILE 48 HD13 0.01 0.06 -0.09 -0.04 0.88 0.82 1uf1A5 TYR 49 H 0.09 0.60 0.22 -0.55 8.29 8.64 1uf1A5 TYR 49 HA -0.01 0.18 0.90 -0.75 4.56 4.87 1uf1A5 TYR 49 HB2 -0.06 0.07 0.08 -0.04 3.06 3.10 1uf1A5 TYR 49 HB3 -0.03 -0.03 0.14 -0.04 2.98 3.01 1uf1A5 TYR 49 HD2 -0.04 0.19 -0.12 -0.04 7.15 7.15 1uf1A5 TYR 49 HE2 -0.02 -0.05 -0.03 -0.04 6.85 6.71 1uf1A5 ILE 50 H 0.17 0.27 0.14 -0.55 8.25 8.28 1uf1A5 ILE 50 HA 0.05 0.17 0.81 -0.75 4.18 4.45 1uf1A5 ILE 50 HB 0.04 -0.10 0.11 -0.04 1.89 1.91 1uf1A5 ILE 50 HG12 0.02 -0.01 -0.25 -0.04 1.49 1.21 1uf1A5 ILE 50 HG13 0.03 0.20 -0.40 -0.04 1.21 1.00 1uf1A5 ILE 50 HG23 0.02 -0.07 -0.09 -0.04 0.93 0.75 1uf1A5 ILE 50 HD13 0.00 -0.00 -0.16 -0.04 0.88 0.68 1uf1A5 THR 51 H 0.02 0.23 0.03 -0.55 8.28 8.01 1uf1A5 THR 51 HA 0.01 -0.03 0.50 -0.75 4.39 4.11 1uf1A5 THR 51 HB -0.01 0.12 -0.02 -0.04 4.32 4.37 1uf1A5 THR 51 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.06 1uf1A5 GLY 52 H 0.01 0.12 0.08 -0.55 8.43 8.10 1uf1A5 GLY 52 HA2 0.01 0.10 0.43 -0.51 4.01 4.04 1uf1A5 GLY 52 HA3 0.01 0.11 0.42 -0.51 4.01 4.04 1uf1A5 VAL 53 H 0.01 0.27 0.14 -0.55 8.24 8.10 1uf1A5 VAL 53 HA 0.01 0.33 0.89 -0.75 4.13 4.60 1uf1A5 VAL 53 HB 0.00 -0.03 0.02 -0.04 2.12 2.07 1uf1A5 VAL 53 HG13 0.00 0.03 -0.03 -0.04 0.97 0.93 1uf1A5 VAL 53 HG23 0.01 0.10 -0.30 -0.04 0.95 0.71 1uf1A5 ASP 54 H 0.00 0.38 0.27 -0.55 8.40 8.51 1uf1A5 ASP 54 HA 0.00 0.22 0.83 -0.75 4.63 4.93 1uf1A5 ASP 54 HB2 0.00 -0.07 0.16 -0.04 2.71 2.76 1uf1A5 ASP 54 HB3 0.00 0.08 -0.02 -0.04 2.70 2.72 1uf1A5 PRO 55 HA 0.00 0.06 0.50 -0.51 4.44 4.50 1uf1A5 PRO 55 HB2 0.00 0.05 0.04 -0.04 2.28 2.34 1uf1A5 PRO 55 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 1uf1A5 PRO 55 HG2 0.00 0.03 0.18 -0.04 2.03 2.20 1uf1A5 PRO 55 HG3 0.00 0.06 0.12 -0.04 2.03 2.17 1uf1A5 PRO 55 HD2 0.00 0.06 0.24 -0.04 3.68 3.94 1uf1A5 PRO 55 HD3 0.00 0.22 0.26 -0.04 3.65 4.09 1uf1A5 GLY 56 H -0.00 0.20 0.18 -0.55 8.43 8.26 1uf1A5 GLY 56 HA2 -0.00 0.03 0.36 -0.51 4.01 3.89 1uf1A5 GLY 56 HA3 -0.00 0.20 0.84 -0.51 4.01 4.54 1uf1A5 SER 57 H 0.00 0.16 -0.40 -0.55 8.46 7.68 1uf1A5 SER 57 HA -0.00 0.09 0.32 -0.75 4.49 4.14 1uf1A5 SER 57 HB2 0.00 0.02 -0.07 -0.04 3.95 3.86 1uf1A5 SER 57 HB3 0.00 -0.02 0.01 -0.04 3.93 3.88 1uf1A5 GLU 58 H -0.00 0.32 0.28 -0.55 8.60 8.65 1uf1A5 GLU 58 HA -0.00 0.15 0.55 -0.75 4.29 4.23 1uf1A5 GLU 58 HB2 -0.00 0.14 0.23 -0.04 2.09 2.42 1uf1A5 GLU 58 HB3 -0.00 -0.01 -0.01 -0.04 1.99 1.93 1uf1A5 GLU 58 HG2 -0.01 0.02 0.07 -0.04 2.34 2.38 1uf1A5 GLU 58 HG3 -0.01 -0.00 -0.00 -0.04 2.34 2.29 1uf1A5 ALA 59 H -0.00 0.31 0.14 -0.55 8.40 8.31 1uf1A5 ALA 59 HA -0.00 0.08 0.44 -0.75 4.34 4.11 1uf1A5 ALA 59 HB3 -0.00 0.04 0.01 -0.04 1.41 1.42 1uf1A5 GLU 60 H -0.00 0.11 -0.29 -0.55 8.60 7.87 1uf1A5 GLU 60 HA -0.00 0.10 0.38 -0.75 4.29 4.02 1uf1A5 GLU 60 HB2 0.00 0.15 0.19 -0.04 2.09 2.39 1uf1A5 GLU 60 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.94 1uf1A5 GLU 60 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 1uf1A5 GLU 60 HG3 0.00 0.05 -0.22 -0.04 2.34 2.14 1uf1A5 GLY 61 H -0.00 0.28 -0.37 -0.55 8.43 7.79 1uf1A5 GLY 61 HA2 -0.00 0.03 0.39 -0.51 4.01 3.93 1uf1A5 GLY 61 HA3 -0.00 0.04 0.26 -0.51 4.01 3.80 1uf1A5 SER 62 H -0.00 0.29 -0.24 -0.55 8.46 7.97 1uf1A5 SER 62 HA -0.00 0.02 0.42 -0.75 4.49 4.17 1uf1A5 SER 62 HB2 -0.01 0.01 0.21 -0.04 3.95 4.13 1uf1A5 SER 62 HB3 -0.01 -0.03 -0.05 -0.04 3.93 3.80 1uf1A5 GLY 63 H -0.00 0.29 0.02 -0.55 8.43 8.19 1uf1A5 GLY 63 HA2 -0.00 0.08 0.16 -0.51 4.01 3.74 1uf1A5 GLY 63 HA3 -0.00 0.13 0.71 -0.51 4.01 4.33 1uf1A5 LEU 64 H -0.00 0.35 0.15 -0.55 8.37 8.32 1uf1A5 LEU 64 HA -0.00 0.13 0.88 -0.75 4.35 4.61 1uf1A5 LEU 64 HB2 -0.00 0.01 0.04 -0.04 1.64 1.64 1uf1A5 LEU 64 HB3 -0.00 0.01 -0.09 -0.04 1.64 1.52 1uf1A5 LEU 64 HG -0.01 0.06 -0.21 -0.04 1.64 1.44 1uf1A5 LEU 64 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1uf1A5 LEU 64 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.75 1uf1A5 LYS 65 H 0.00 0.15 0.10 -0.55 8.42 8.12 1uf1A5 LYS 65 HA 0.00 0.22 0.82 -0.75 4.32 4.61 1uf1A5 LYS 65 HB2 0.01 0.01 -0.01 -0.04 1.87 1.84 1uf1A5 LYS 65 HB3 0.00 -0.04 0.11 -0.04 1.79 1.82 1uf1A5 LYS 65 HG2 0.00 0.01 -0.06 -0.04 1.46 1.37 1uf1A5 LYS 65 HG3 0.00 0.02 -0.48 -0.04 1.46 0.96 1uf1A5 LYS 65 HD2 0.00 0.07 -0.14 -0.04 1.69 1.58 1uf1A5 LYS 65 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.57 1uf1A5 LYS 65 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 1uf1A5 LYS 65 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1uf1A5 VAL 66 H 0.01 0.17 0.08 -0.55 8.24 7.95 1uf1A5 VAL 66 HA 0.02 -0.04 0.36 -0.75 4.13 3.71 1uf1A5 VAL 66 HB 0.00 0.12 -0.02 -0.04 2.12 2.17 1uf1A5 VAL 66 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.74 1uf1A5 VAL 66 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 1uf1A5 GLY 67 H 0.03 0.34 0.00 -0.55 8.43 8.26 1uf1A5 GLY 67 HA2 0.03 0.08 0.44 -0.51 4.01 4.05 1uf1A5 GLY 67 HA3 0.02 0.16 0.83 -0.51 4.01 4.51 1uf1A5 ASP 68 H 0.04 0.16 -0.39 -0.55 8.40 7.66 1uf1A5 ASP 68 HA 0.05 0.04 0.43 -0.75 4.63 4.39 1uf1A5 ASP 68 HB2 0.02 0.05 0.06 -0.04 2.71 2.79 1uf1A5 ASP 68 HB3 0.00 0.02 -0.01 -0.04 2.70 2.68 1uf1A5 GLN 69 H 0.02 0.15 0.24 -0.55 8.47 8.33 1uf1A5 GLN 69 HA -0.15 0.24 1.02 -0.75 4.36 4.71 1uf1A5 GLN 69 HB2 -0.01 0.05 0.03 -0.04 2.15 2.17 1uf1A5 GLN 69 HB3 -0.09 -0.08 0.08 -0.04 2.02 1.89 1uf1A5 GLN 69 HG2 -0.40 0.17 -0.13 -0.04 2.40 2.01 1uf1A5 GLN 69 HG3 -1.45 -0.03 -0.14 -0.04 2.39 0.73 1uf1A5 GLN 69 HE21 -0.19 0.14 -0.13 -0.04 6.97 6.76 1uf1A5 GLN 69 HE22 -0.10 -0.04 -0.06 -0.04 7.69 7.45 1uf1A5 ILE 70 H -0.13 0.83 0.32 -0.55 8.25 8.71 1uf1A5 ILE 70 HA -0.08 0.00 0.62 -0.75 4.18 3.96 1uf1A5 ILE 70 HB -0.02 0.08 0.11 -0.04 1.89 2.01 1uf1A5 ILE 70 HG12 -0.07 -0.07 -0.16 -0.04 1.49 1.16 1uf1A5 ILE 70 HG13 -0.04 0.09 -0.11 -0.04 1.21 1.10 1uf1A5 ILE 70 HG23 -0.24 -0.05 -0.16 -0.04 0.93 0.43 1uf1A5 ILE 70 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.70 1uf1A5 LEU 71 H -0.08 0.36 0.17 -0.55 8.37 8.28 1uf1A5 LEU 71 HA -0.03 0.13 0.69 -0.75 4.35 4.39 1uf1A5 LEU 71 HB2 -0.04 0.07 0.32 -0.04 1.64 1.95 1uf1A5 LEU 71 HB3 -0.02 -0.08 0.03 -0.04 1.64 1.53 1uf1A5 LEU 71 HG -0.05 0.09 0.06 -0.04 1.64 1.71 1uf1A5 LEU 71 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.77 1uf1A5 LEU 71 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 1uf1A5 GLU 72 H -0.08 0.18 0.28 -0.55 8.60 8.44 1uf1A5 GLU 72 HA 0.05 0.20 1.02 -0.75 4.29 4.81 1uf1A5 GLU 72 HB2 0.01 -0.04 -0.14 -0.04 2.09 1.87 1uf1A5 GLU 72 HB3 0.01 -0.02 -0.22 -0.04 1.99 1.73 1uf1A5 GLU 72 HG2 -0.07 -0.03 -0.04 -0.04 2.34 2.16 1uf1A5 GLU 72 HG3 -0.03 -0.01 -0.14 -0.04 2.34 2.11 1uf1A5 VAL 73 H -0.06 0.63 0.25 -0.55 8.24 8.51 1uf1A5 VAL 73 HA -0.22 0.31 0.76 -0.75 4.13 4.23 1uf1A5 VAL 73 HB -0.81 0.03 -0.01 -0.04 2.12 1.29 1uf1A5 VAL 73 HG13 -0.20 -0.01 -0.15 -0.04 0.97 0.57 1uf1A5 VAL 73 HG23 -1.02 -0.00 -0.33 -0.04 0.95 -0.45 1uf1A5 ASN 74 H -0.09 0.34 0.18 -0.55 8.53 8.40 1uf1A5 ASN 74 HA -0.07 0.04 0.33 -0.75 4.76 4.31 1uf1A5 ASN 74 HB2 0.02 0.17 -0.28 -0.04 2.88 2.75 1uf1A5 ASN 74 HB3 0.00 0.03 0.23 -0.04 2.79 3.01 1uf1A5 ASN 74 HD21 0.01 0.47 0.00 -0.04 7.03 7.47 1uf1A5 ASN 74 HD22 -0.05 -0.03 0.05 -0.04 7.74 7.67 1uf1A5 GLY 75 H -0.04 -0.00 -0.30 -0.55 8.43 7.54 1uf1A5 GLY 75 HA2 -0.01 -0.00 0.18 -0.51 4.01 3.67 1uf1A5 GLY 75 HA3 -0.01 0.20 0.47 -0.51 4.01 4.16 1uf1A5 ARG 76 H 0.04 -0.02 -0.33 -0.55 8.46 7.60 1uf1A5 ARG 76 HA 0.07 0.18 0.87 -0.75 4.34 4.71 1uf1A5 ARG 76 HB2 0.11 0.11 -0.20 -0.04 1.90 1.88 1uf1A5 ARG 76 HB3 0.34 0.07 0.03 -0.04 1.80 2.20 1uf1A5 ARG 76 HG2 0.09 -0.02 -0.24 -0.04 1.67 1.46 1uf1A5 ARG 76 HG3 0.06 -0.05 0.02 -0.04 1.67 1.66 1uf1A5 ARG 76 HD2 0.07 0.07 -0.07 -0.04 3.22 3.24 1uf1A5 ARG 76 HD3 0.02 -0.04 -0.08 -0.04 3.22 3.08 1uf1A5 SER 77 H 0.07 0.20 0.09 -0.55 8.46 8.27 1uf1A5 SER 77 HA 0.10 0.10 0.55 -0.75 4.49 4.49 1uf1A5 SER 77 HB2 0.03 0.04 0.14 -0.04 3.95 4.12 1uf1A5 SER 77 HB3 0.03 -0.07 0.12 -0.04 3.93 3.97 1uf1A5 PHE 78 H 0.24 0.80 0.51 -0.55 8.34 9.34 1uf1A5 PHE 78 HA -0.02 0.05 0.72 -0.75 4.62 4.62 1uf1A5 PHE 78 HB2 -0.04 0.08 -0.26 -0.04 3.15 2.89 1uf1A5 PHE 78 HB3 -0.04 0.02 0.14 -0.04 3.06 3.13 1uf1A5 PHE 78 HD2 -0.02 0.05 -0.26 -0.04 7.28 7.01 1uf1A5 PHE 78 HE2 -0.00 0.07 -0.06 -0.04 7.38 7.35 1uf1A5 PHE 78 HZ 0.00 0.03 -0.13 -0.04 7.32 7.18 1uf1A5 LEU 79 H 0.03 0.11 -0.52 -0.55 8.37 7.44 1uf1A5 LEU 79 HA -0.01 0.20 0.76 -0.75 4.35 4.55 1uf1A5 LEU 79 HB2 0.00 -0.05 0.02 -0.04 1.64 1.57 1uf1A5 LEU 79 HB3 -0.01 0.04 -0.04 -0.04 1.64 1.59 1uf1A5 LEU 79 HG 0.01 0.04 -0.05 -0.04 1.64 1.60 1uf1A5 LEU 79 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1uf1A5 LEU 79 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 1uf1A5 ASN 80 H -0.04 0.09 -0.09 -0.55 8.53 7.94 1uf1A5 ASN 80 HA -0.03 0.26 0.67 -0.75 4.76 4.91 1uf1A5 ASN 80 HB2 -0.02 0.04 -0.16 -0.04 2.88 2.70 1uf1A5 ASN 80 HB3 -0.03 -0.00 0.07 -0.04 2.79 2.78 1uf1A5 ASN 80 HD21 -0.03 -0.01 0.07 -0.04 7.03 7.02 1uf1A5 ASN 80 HD22 -0.02 0.02 0.04 -0.04 7.74 7.73 1uf1A5 ILE 81 H -0.10 0.21 -0.29 -0.55 8.25 7.53 1uf1A5 ILE 81 HA -0.15 0.16 0.77 -0.75 4.18 4.20 1uf1A5 ILE 81 HB -0.49 0.09 0.04 -0.04 1.89 1.48 1uf1A5 ILE 81 HG12 -0.34 0.07 -0.16 -0.04 1.49 1.02 1uf1A5 ILE 81 HG13 -0.24 -0.20 0.08 -0.04 1.21 0.80 1uf1A5 ILE 81 HG23 -0.35 -0.00 -0.04 -0.04 0.93 0.49 1uf1A5 ILE 81 HD13 -0.78 0.03 -0.15 -0.04 0.88 -0.07 1uf1A5 LEU 82 H -0.09 0.18 0.15 -0.55 8.37 8.07 1uf1A5 LEU 82 HA 0.01 -0.04 0.42 -0.75 4.35 3.99 1uf1A5 LEU 82 HB2 -0.04 0.07 0.16 -0.04 1.64 1.79 1uf1A5 LEU 82 HB3 0.01 -0.22 0.11 -0.04 1.64 1.50 1uf1A5 LEU 82 HG -0.02 0.07 0.05 -0.04 1.64 1.69 1uf1A5 LEU 82 HD13 -0.03 0.04 0.04 -0.04 0.93 0.95 1uf1A5 LEU 82 HD23 0.00 -0.00 0.07 -0.04 0.89 0.91 1uf1A5 HIS 83 H 0.15 0.11 0.18 -0.55 8.41 8.30 1uf1A5 HIS 83 HA 0.02 0.34 0.48 -0.75 4.63 4.72 1uf1A5 HIS 83 HB2 0.12 -0.04 -0.04 -0.04 3.26 3.26 1uf1A5 HIS 83 HB3 0.11 -0.03 0.07 -0.04 3.20 3.31 1uf1A5 HIS 83 HD2 0.04 -0.00 -0.03 -0.04 6.97 6.93 1uf1A5 HIS 83 HE1 -0.00 0.32 -0.02 -0.04 7.75 8.01 1uf1A5 ASP 84 H 0.04 0.02 0.01 -0.55 8.40 7.92 1uf1A5 ASP 84 HA -0.13 0.22 0.56 -0.75 4.63 4.53 1uf1A5 ASP 84 HB2 -0.03 -0.02 0.11 -0.04 2.71 2.73 1uf1A5 ASP 84 HB3 -0.02 0.04 -0.04 -0.04 2.70 2.64 1uf1A5 GLU 85 H -0.01 -0.04 -0.30 -0.55 8.60 7.71 1uf1A5 GLU 85 HA -0.02 0.15 0.46 -0.75 4.29 4.13 1uf1A5 GLU 85 HB2 -0.04 -0.04 0.06 -0.04 2.09 2.03 1uf1A5 GLU 85 HB3 -0.09 0.04 -0.03 -0.04 1.99 1.87 1uf1A5 GLU 85 HG2 -0.06 0.04 -0.06 -0.04 2.34 2.22 1uf1A5 GLU 85 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 1uf1A5 ALA 86 H 0.00 0.24 -0.44 -0.55 8.40 7.65 1uf1A5 ALA 86 HA 0.07 0.06 0.30 -0.75 4.34 4.02 1uf1A5 ALA 86 HB3 0.13 0.07 0.00 -0.04 1.41 1.57 1uf1A5 VAL 87 H 0.04 0.13 -0.58 -0.55 8.24 7.28 1uf1A5 VAL 87 HA 0.07 0.11 0.61 -0.75 4.13 4.16 1uf1A5 VAL 87 HB -0.02 0.04 0.12 -0.04 2.12 2.21 1uf1A5 VAL 87 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.90 1uf1A5 VAL 87 HG23 -0.00 0.04 0.04 -0.04 0.95 0.99 1uf1A5 ARG 88 H 0.01 0.47 0.01 -0.55 8.46 8.40 1uf1A5 ARG 88 HA 0.01 0.14 0.39 -0.75 4.34 4.13 1uf1A5 ARG 88 HB2 -0.00 0.08 0.20 -0.04 1.90 2.14 1uf1A5 ARG 88 HB3 0.01 0.01 -0.06 -0.04 1.80 1.72 1uf1A5 ARG 88 HG2 -0.00 0.05 0.07 -0.04 1.67 1.75 1uf1A5 ARG 88 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.68 1uf1A5 ARG 88 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 1uf1A5 ARG 88 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.08 1uf1A5 LEU 89 H 0.04 0.48 -0.26 -0.55 8.37 8.08 1uf1A5 LEU 89 HA 0.05 0.05 0.36 -0.75 4.35 4.05 1uf1A5 LEU 89 HB2 0.04 -0.06 0.05 -0.04 1.64 1.63 1uf1A5 LEU 89 HB3 0.13 0.07 0.01 -0.04 1.64 1.81 1uf1A5 LEU 89 HG 0.15 0.00 -0.22 -0.04 1.64 1.53 1uf1A5 LEU 89 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.93 1uf1A5 LEU 89 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.91 1uf1A5 LEU 90 H 0.10 0.16 -0.60 -0.55 8.37 7.48 1uf1A5 LEU 90 HA 0.06 0.04 0.47 -0.75 4.35 4.16 1uf1A5 LEU 90 HB2 0.09 0.19 0.26 -0.04 1.64 2.14 1uf1A5 LEU 90 HB3 0.04 -0.17 0.02 -0.04 1.64 1.49 1uf1A5 LEU 90 HG 0.19 -0.01 0.01 -0.04 1.64 1.78 1uf1A5 LEU 90 HD13 0.10 -0.03 -0.01 -0.04 0.93 0.94 1uf1A5 LEU 90 HD23 -0.07 -0.03 -0.02 -0.04 0.89 0.72 1uf1A5 LYS 91 H 0.04 0.55 -0.28 -0.55 8.42 8.18 1uf1A5 LYS 91 HA 0.02 0.11 0.93 -0.75 4.32 4.62 1uf1A5 LYS 91 HB2 0.02 0.15 0.18 -0.04 1.87 2.18 1uf1A5 LYS 91 HB3 0.01 0.00 0.17 -0.04 1.79 1.93 1uf1A5 LYS 91 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 1uf1A5 LYS 91 HG3 0.01 -0.15 0.10 -0.04 1.46 1.38 1uf1A5 LYS 91 HD2 0.03 -0.05 -0.21 -0.04 1.69 1.42 1uf1A5 LYS 91 HD3 0.03 0.36 0.07 -0.04 1.68 2.10 1uf1A5 LYS 91 HE2 0.03 0.08 0.06 -0.04 2.99 3.12 1uf1A5 LYS 91 HE3 0.02 -0.10 0.07 -0.04 2.99 2.94 1uf1A5 SER 92 H 0.02 0.21 -0.18 -0.55 8.46 7.96 1uf1A5 SER 92 HA 0.01 0.02 0.45 -0.75 4.49 4.22 1uf1A5 SER 92 HB2 0.02 0.15 -0.18 -0.04 3.95 3.91 1uf1A5 SER 92 HB3 0.02 -0.11 -0.03 -0.04 3.93 3.76 1uf1A5 SER 93 H 0.03 0.19 0.02 -0.55 8.46 8.15 1uf1A5 SER 93 HA 0.02 0.07 0.49 -0.75 4.49 4.32 1uf1A5 SER 93 HB2 0.04 0.09 0.13 -0.04 3.95 4.16 1uf1A5 SER 93 HB3 0.04 0.09 -0.05 -0.04 3.93 3.97 1uf1A5 ARG 94 H 0.04 0.05 0.16 -0.55 8.46 8.15 1uf1A5 ARG 94 HA 0.01 0.24 0.85 -0.75 4.34 4.69 1uf1A5 ARG 94 HB2 0.03 -0.11 0.28 -0.04 1.90 2.06 1uf1A5 ARG 94 HB3 -0.01 0.00 0.11 -0.04 1.80 1.87 1uf1A5 ARG 94 HG2 0.01 0.00 0.05 -0.04 1.67 1.70 1uf1A5 ARG 94 HG3 0.01 -0.02 0.08 -0.04 1.67 1.69 1uf1A5 ARG 94 HD2 -0.01 0.19 0.19 -0.04 3.22 3.55 1uf1A5 ARG 94 HD3 0.00 0.14 -0.01 -0.04 3.22 3.31 1uf1A5 HIS 95 H 0.11 0.05 0.20 -0.55 8.41 8.22 1uf1A5 HIS 95 HA -0.01 0.26 0.74 -0.75 4.63 4.87 1uf1A5 HIS 95 HB2 -0.00 -0.03 0.19 -0.04 3.26 3.37 1uf1A5 HIS 95 HB3 -0.01 -0.01 0.09 -0.04 3.20 3.23 1uf1A5 HIS 95 HD2 -0.01 -0.01 0.07 -0.04 6.97 6.97 1uf1A5 HIS 95 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 1uf1A5 LEU 96 H 0.23 0.78 0.41 -0.55 8.37 9.25 1uf1A5 LEU 96 HA 0.02 0.10 0.88 -0.75 4.35 4.60 1uf1A5 LEU 96 HB2 0.03 -0.04 0.11 -0.04 1.64 1.69 1uf1A5 LEU 96 HB3 -0.01 -0.05 -0.01 -0.04 1.64 1.53 1uf1A5 LEU 96 HG 0.04 0.15 -0.57 -0.04 1.64 1.22 1uf1A5 LEU 96 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 1uf1A5 LEU 96 HD23 0.02 0.06 -0.12 -0.04 0.89 0.81 1uf1A5 ILE 97 H -0.05 0.13 0.07 -0.55 8.25 7.84 1uf1A5 ILE 97 HA -0.02 0.47 0.95 -0.75 4.18 4.82 1uf1A5 ILE 97 HB -0.10 -0.13 0.18 -0.04 1.89 1.80 1uf1A5 ILE 97 HG12 -0.06 -0.00 -0.10 -0.04 1.49 1.29 1uf1A5 ILE 97 HG13 -0.15 -0.11 -0.35 -0.04 1.21 0.55 1uf1A5 ILE 97 HG23 -0.05 0.01 -0.23 -0.04 0.93 0.62 1uf1A5 ILE 97 HD13 -0.34 0.02 -0.05 -0.04 0.88 0.47 1uf1A5 LEU 98 H -0.06 0.45 0.13 -0.55 8.37 8.34 1uf1A5 LEU 98 HA -0.17 0.22 0.80 -0.75 4.35 4.45 1uf1A5 LEU 98 HB2 -0.07 0.04 0.10 -0.04 1.64 1.67 1uf1A5 LEU 98 HB3 -0.12 -0.01 0.03 -0.04 1.64 1.50 1uf1A5 LEU 98 HG -0.15 -0.05 -0.09 -0.04 1.64 1.31 1uf1A5 LEU 98 HD13 -0.05 0.03 -0.04 -0.04 0.93 0.84 1uf1A5 LEU 98 HD23 -0.11 0.00 -0.06 -0.04 0.89 0.68 1uf1A5 THR 99 H -0.13 0.34 0.27 -0.55 8.28 8.22 1uf1A5 THR 99 HA -0.05 0.44 1.02 -0.75 4.39 5.04 1uf1A5 THR 99 HB -0.06 -0.23 0.31 -0.04 4.32 4.30 1uf1A5 THR 99 HG23 -0.03 0.01 -0.16 -0.04 1.22 1.00 1uf1A5 VAL 100 H -0.04 0.37 0.12 -0.55 8.24 8.14 1uf1A5 VAL 100 HA -0.05 0.31 0.92 -0.75 4.13 4.56 1uf1A5 VAL 100 HB -0.02 -0.01 0.11 -0.04 2.12 2.16 1uf1A5 VAL 100 HG13 -0.04 -0.06 -0.26 -0.04 0.97 0.56 1uf1A5 VAL 100 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.86 1uf1A5 LYS 101 H -0.02 0.24 0.30 -0.55 8.42 8.39 1uf1A5 LYS 101 HA -0.01 0.27 0.98 -0.75 4.32 4.80 1uf1A5 LYS 101 HB2 -0.00 0.01 0.14 -0.04 1.87 1.97 1uf1A5 LYS 101 HB3 -0.01 0.00 0.01 -0.04 1.79 1.74 1uf1A5 LYS 101 HG2 -0.02 0.00 -0.02 -0.04 1.46 1.37 1uf1A5 LYS 101 HG3 -0.01 -0.08 0.02 -0.04 1.46 1.35 1uf1A5 LYS 101 HD2 0.01 0.08 -0.09 -0.04 1.69 1.65 1uf1A5 LYS 101 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.54 1uf1A5 LYS 101 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 1uf1A5 LYS 101 HE3 0.01 -0.07 -0.07 -0.04 2.99 2.82 1uf1A5 ASP 102 H -0.00 0.24 0.15 -0.55 8.40 8.24 1uf1A5 ASP 102 HA 0.01 0.02 0.52 -0.75 4.63 4.42 1uf1A5 ASP 102 HB2 0.00 -0.01 0.17 -0.04 2.71 2.83 1uf1A5 ASP 102 HB3 0.00 0.05 -0.11 -0.04 2.70 2.61 1uf1A5 VAL 103 H 0.02 0.12 0.22 -0.55 8.24 8.05 1uf1A5 VAL 103 HA 0.04 0.15 0.66 -0.75 4.13 4.23 1uf1A5 VAL 103 HB 0.04 -0.07 0.04 -0.04 2.12 2.08 1uf1A5 VAL 103 HG13 0.07 0.01 -0.04 -0.04 0.97 0.96 1uf1A5 VAL 103 HG23 0.07 0.11 0.07 -0.04 0.95 1.16 1uf1A5 GLY 104 H 0.01 0.05 0.08 -0.55 8.43 8.02 1uf1A5 GLY 104 HA2 0.00 0.11 0.74 -0.51 4.01 4.36 1uf1A5 GLY 104 HA3 0.00 0.04 0.33 -0.51 4.01 3.87 1uf1A5 ARG 105 H 0.00 0.17 0.10 -0.55 8.46 8.18 1uf1A5 ARG 105 HA -0.01 0.15 0.61 -0.75 4.34 4.33 1uf1A5 ARG 105 HB2 -0.00 0.02 -0.34 -0.04 1.90 1.53 1uf1A5 ARG 105 HB3 -0.01 0.04 0.03 -0.04 1.80 1.81 1uf1A5 ARG 105 HG2 -0.01 0.05 0.10 -0.04 1.67 1.76 1uf1A5 ARG 105 HG3 -0.00 -0.04 -0.15 -0.04 1.67 1.44 1uf1A5 ARG 105 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1uf1A5 ARG 105 HD3 -0.02 0.02 0.04 -0.04 3.22 3.22 1uf1A5 LEU 106 H -0.01 -0.03 0.05 -0.55 8.37 7.85 1uf1A5 LEU 106 HA -0.00 0.05 0.39 -0.75 4.35 4.03 1uf1A5 LEU 106 HB2 -0.01 -0.07 -0.11 -0.04 1.64 1.40 1uf1A5 LEU 106 HB3 -0.03 0.21 0.09 -0.04 1.64 1.87 1uf1A5 LEU 106 HG -0.01 0.13 -0.08 -0.04 1.64 1.64 1uf1A5 LEU 106 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1uf1A5 LEU 106 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 1uf1A5 PRO 107 HA 0.01 0.02 0.40 -0.51 4.44 4.36 1uf1A5 PRO 107 HB2 0.03 0.04 -0.02 -0.04 2.28 2.29 1uf1A5 PRO 107 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 1uf1A5 PRO 107 HG2 0.02 0.20 0.06 -0.04 2.03 2.27 1uf1A5 PRO 107 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1uf1A5 PRO 107 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 1uf1A5 PRO 107 HD3 0.00 0.00 0.17 -0.04 3.65 3.78 1uf1A5 HIS 108 H 0.10 0.06 0.16 -0.55 8.41 8.19 1uf1A5 HIS 108 HA 0.00 0.14 0.45 -0.75 4.63 4.47 1uf1A5 HIS 108 HB2 0.00 -0.00 0.17 -0.04 3.26 3.39 1uf1A5 HIS 108 HB3 0.00 -0.04 -0.00 -0.04 3.20 3.12 1uf1A5 HIS 108 HD2 0.00 0.03 0.08 -0.04 6.97 7.04 1uf1A5 HIS 108 HE1 0.00 -0.01 0.01 -0.04 7.75 7.70 1uf1A5 ALA 109 H 0.09 -0.01 -0.05 -0.55 8.40 7.88 1uf1A5 ALA 109 HA 0.02 0.05 0.50 -0.75 4.34 4.16 1uf1A5 ALA 109 HB3 0.02 -0.01 0.00 -0.04 1.41 1.38 1uf1A5 ARG 110 H 0.01 0.05 0.12 -0.55 8.46 8.09 1uf1A5 ARG 110 HA 0.02 0.18 0.34 -0.75 4.34 4.13 1uf1A5 ARG 110 HB2 0.01 -0.14 0.17 -0.04 1.90 1.89 1uf1A5 ARG 110 HB3 0.01 0.02 -0.08 -0.04 1.80 1.70 1uf1A5 ARG 110 HG2 0.01 0.09 0.01 -0.04 1.67 1.74 1uf1A5 ARG 110 HG3 0.01 0.01 0.07 -0.04 1.67 1.72 1uf1A5 ARG 110 HD2 0.01 -0.06 -0.00 -0.04 3.22 3.13 1uf1A5 ARG 110 HD3 0.01 0.03 -0.00 -0.04 3.22 3.22 1uf1A5 THR 111 H 0.01 -0.02 -0.04 -0.55 8.28 7.68 1uf1A5 THR 111 HA 0.01 -0.13 0.28 -0.75 4.39 3.79 1uf1A5 THR 111 HB 0.01 0.32 0.08 -0.04 4.32 4.68 1uf1A5 THR 111 HG23 0.00 -0.01 -0.21 -0.04 1.22 0.97 1uf1A5 THR 112 H 0.00 -0.01 0.04 -0.55 8.28 7.76 1uf1A5 THR 112 HA 0.00 0.22 0.47 -0.75 4.39 4.32 1uf1A5 THR 112 HB 0.00 0.07 0.01 -0.04 4.32 4.36 1uf1A5 THR 112 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 1uf1A5 VAL 113 H 0.01 -0.12 -0.03 -0.55 8.24 7.55 1uf1A5 VAL 113 HA 0.01 0.33 0.88 -0.75 4.13 4.59 1uf1A5 VAL 113 HB 0.01 -0.19 0.14 -0.04 2.12 2.04 1uf1A5 VAL 113 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 1uf1A5 VAL 113 HG23 0.01 -0.00 -0.25 -0.04 0.95 0.67 1uf1A5 ASP 114 H 0.01 0.05 0.10 -0.55 8.40 8.01 1uf1A5 ASP 114 HA 0.01 -0.00 0.29 -0.75 4.63 4.18 1uf1A5 ASP 114 HB2 0.01 -0.12 -0.34 -0.04 2.71 2.22 1uf1A5 ASP 114 HB3 0.01 0.19 0.15 -0.04 2.70 3.00 1uf1A5 GLU 115 H 0.02 0.02 -0.42 -0.55 8.60 7.67 1uf1A5 GLU 115 HA 0.03 0.11 0.72 -0.75 4.29 4.40 1uf1A5 GLU 115 HB2 0.02 0.20 -0.27 -0.04 2.09 2.01 1uf1A5 GLU 115 HB3 0.04 -0.03 0.07 -0.04 1.99 2.03 1uf1A5 GLU 115 HG2 0.07 -0.14 -0.00 -0.04 2.34 2.23 1uf1A5 GLU 115 HG3 0.03 0.07 0.07 -0.04 2.34 2.48 1uf1A5 THR 116 H 0.04 0.21 -0.09 -0.55 8.28 7.89 1uf1A5 THR 116 HA 0.03 0.20 0.66 -0.75 4.39 4.52 1uf1A5 THR 116 HB 0.01 0.05 0.15 -0.04 4.32 4.49 1uf1A5 THR 116 HG23 0.01 0.04 -0.08 -0.04 1.22 1.14 1uf1A5 LYS 117 H 0.08 0.06 -0.09 -0.55 8.42 7.91 1uf1A5 LYS 117 HA 0.04 0.19 0.73 -0.75 4.32 4.52 1uf1A5 LYS 117 HB2 0.10 -0.06 0.01 -0.04 1.87 1.88 1uf1A5 LYS 117 HB3 0.12 0.05 -0.03 -0.04 1.79 1.89 1uf1A5 LYS 117 HG2 0.04 0.29 0.01 -0.04 1.46 1.76 1uf1A5 LYS 117 HG3 0.05 -0.05 -0.15 -0.04 1.46 1.27 1uf1A5 LYS 117 HD2 0.06 -0.00 -0.01 -0.04 1.69 1.69 1uf1A5 LYS 117 HD3 0.06 -0.00 0.03 -0.04 1.68 1.73 1uf1A5 LYS 117 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1uf1A5 LYS 117 HE3 0.03 0.06 0.04 -0.04 2.99 3.08 1uf1A5 TRP 118 H 0.21 0.06 0.07 -0.55 7.97 7.77 1uf1A5 TRP 118 HA 0.01 0.21 0.93 -0.75 4.62 5.02 1uf1A5 TRP 118 HB2 0.01 -0.02 -0.07 -0.04 3.23 3.11 1uf1A5 TRP 118 HB3 0.01 0.01 0.10 -0.04 3.23 3.31 1uf1A5 TRP 118 HD1 0.02 0.00 -0.03 -0.04 7.22 7.17 1uf1A5 TRP 118 HE1 0.03 -0.01 -0.01 -0.04 10.20 10.17 1uf1A5 TRP 118 HE3 0.01 -0.04 -0.71 -0.04 7.59 6.80 1uf1A5 TRP 118 HZ2 0.04 -0.02 -0.02 -0.04 7.44 7.40 1uf1A5 TRP 118 HZ3 0.01 -0.10 -0.31 -0.04 7.13 6.69 1uf1A5 TRP 118 HH2 0.04 -0.05 -0.05 -0.04 7.19 7.09 1uf1A5 ILE 119 H -0.28 0.25 0.09 -0.55 8.25 7.76 1uf1A5 ILE 119 HA 0.23 0.18 0.91 -0.75 4.18 4.74 1uf1A5 ILE 119 HB -0.06 0.01 -0.04 -0.04 1.89 1.76 1uf1A5 ILE 119 HG12 0.04 0.09 -0.12 -0.04 1.49 1.47 1uf1A5 ILE 119 HG13 0.06 -0.23 -0.75 -0.04 1.21 0.25 1uf1A5 ILE 119 HG23 0.03 0.07 0.01 -0.04 0.93 1.00 1uf1A5 ILE 119 HD13 -0.01 -0.00 -0.14 -0.04 0.88 0.68 1uf1A5 ALA 120 H 0.16 0.15 0.09 -0.55 8.40 8.25 1uf1A5 ALA 120 HA 0.10 0.17 0.69 -0.75 4.34 4.55 1uf1A5 ALA 120 HB3 0.20 0.02 -0.04 -0.04 1.41 1.55 1uf1A5 SER 121 H 0.05 0.08 0.11 -0.55 8.46 8.15 1uf1A5 SER 121 HA -0.01 0.20 0.59 -0.75 4.49 4.52 1uf1A5 SER 121 HB2 -0.01 0.02 0.09 -0.04 3.95 4.01 1uf1A5 SER 121 HB3 0.02 -0.07 0.04 -0.04 3.93 3.88 1uf1A5 SER 122 H 0.05 -0.10 -0.05 -0.55 8.46 7.81 1uf1A5 SER 122 HA 0.02 0.22 0.60 -0.75 4.49 4.58 1uf1A5 SER 122 HB2 0.02 -0.12 -0.07 -0.04 3.95 3.75 1uf1A5 SER 122 HB3 0.02 0.02 -0.05 -0.04 3.93 3.88 1uf1A5 SER 123 H 0.04 0.00 0.04 -0.55 8.46 8.00 1uf1A5 SER 123 HA 0.04 0.10 0.44 -0.75 4.49 4.31 1uf1A5 SER 123 HB2 0.02 0.04 0.02 -0.04 3.95 3.99 1uf1A5 SER 123 HB3 0.02 0.25 0.08 -0.04 3.93 4.24 1uf1A5 GLY 124 H 0.03 0.14 0.09 -0.55 8.43 8.15 1uf1A5 GLY 124 HA2 0.05 0.01 0.37 -0.51 4.01 3.93 1uf1A5 GLY 124 HA3 0.04 0.22 0.62 -0.51 4.01 4.38 1uf1A5 PRO 125 HA 0.02 0.04 0.50 -0.51 4.44 4.48 1uf1A5 PRO 125 HB2 0.02 0.07 -0.01 -0.04 2.28 2.33 1uf1A5 PRO 125 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 1uf1A5 PRO 125 HG2 0.03 0.06 0.14 -0.04 2.03 2.23 1uf1A5 PRO 125 HG3 0.04 0.04 0.09 -0.04 2.03 2.16 1uf1A5 PRO 125 HD2 0.05 0.13 0.23 -0.04 3.68 4.05 1uf1A5 PRO 125 HD3 0.04 0.07 0.18 -0.04 3.65 3.90 1uf1A5 SER 126 H 0.02 0.18 0.15 -0.55 8.46 8.26 1uf1A5 SER 126 HA 0.02 0.09 0.53 -0.75 4.49 4.38 1uf1A5 SER 126 HB2 0.01 -0.05 -0.02 -0.04 3.95 3.85 1uf1A5 SER 126 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.87 1uf1A5 SER 127 H 0.01 0.14 0.17 -0.55 8.46 8.24 1uf1A5 SER 127 HA 0.01 0.24 0.91 -0.75 4.49 4.89 1uf1A5 SER 127 HB2 0.01 -0.03 0.13 -0.04 3.95 4.01 1uf1A5 SER 127 HB3 0.01 0.06 0.03 -0.04 3.93 3.98 1uf1A5 GLY 128 H 0.01 0.19 0.07 -0.55 8.43 8.14 1uf1A5 GLY 128 HA2 0.01 0.08 0.17 -0.51 4.01 3.75 1uf1A5 GLY 128 HA3 0.01 0.16 0.36 -0.51 4.01 4.03