============================================================================= 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 -4.444 22.370 10.138 -99.200 -91.000 TYR 44 0.840 14.671 4.759 -9.461 -99.200 -91.000 TYR 49 0.840 4.989 11.098 -4.298 -99.200 -91.000 PHE 78 1.000 3.427 -0.511 0.059 -99.200 -91.000 HIS 83 0.900 8.874 1.437 -9.274 -99.200 -91.000 HIS 95 0.900 -9.503 -6.907 2.525 -99.200 -91.000 HIS 108 0.900 0.241 28.181 -6.966 -99.200 -91.000 TRP 118 1.040 7.928 31.964 -2.947 -99.200 -91.000 TRP6 118 1.020 5.957 32.448 -1.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uf1A17 GLY 1 HA2 0.00 -0.09 0.21 -0.51 4.01 3.61 1uf1A17 GLY 1 HA3 0.00 -0.02 0.10 -0.51 4.01 3.58 1uf1A17 SER 2 H 0.00 0.08 0.07 -0.55 8.46 8.07 1uf1A17 SER 2 HA 0.00 0.10 0.62 -0.75 4.49 4.46 1uf1A17 SER 2 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 1uf1A17 SER 2 HB3 0.00 0.03 0.03 -0.04 3.93 3.95 1uf1A17 SER 3 H 0.00 0.21 0.21 -0.55 8.46 8.33 1uf1A17 SER 3 HA 0.00 0.14 0.92 -0.75 4.49 4.80 1uf1A17 SER 3 HB2 0.00 -0.10 -0.00 -0.04 3.95 3.81 1uf1A17 SER 3 HB3 0.00 0.08 -0.03 -0.04 3.93 3.94 1uf1A17 GLY 4 H 0.00 0.13 0.12 -0.55 8.43 8.13 1uf1A17 GLY 4 HA2 0.00 0.13 0.55 -0.51 4.01 4.18 1uf1A17 GLY 4 HA3 0.00 0.08 0.33 -0.51 4.01 3.91 1uf1A17 SER 5 H 0.00 0.02 0.10 -0.55 8.46 8.04 1uf1A17 SER 5 HA 0.00 0.26 0.72 -0.75 4.49 4.72 1uf1A17 SER 5 HB2 0.00 0.05 0.18 -0.04 3.95 4.15 1uf1A17 SER 5 HB3 0.00 0.07 -0.07 -0.04 3.93 3.90 1uf1A17 SER 6 H 0.00 0.03 0.01 -0.55 8.46 7.95 1uf1A17 SER 6 HA 0.00 0.07 0.50 -0.75 4.49 4.31 1uf1A17 SER 6 HB2 0.00 -0.04 0.06 -0.04 3.95 3.94 1uf1A17 SER 6 HB3 0.00 0.05 0.01 -0.04 3.93 3.94 1uf1A17 GLY 7 H 0.00 0.05 0.10 -0.55 8.43 8.04 1uf1A17 GLY 7 HA2 0.01 -0.03 0.37 -0.51 4.01 3.85 1uf1A17 GLY 7 HA3 0.01 0.17 0.65 -0.51 4.01 4.33 1uf1A17 ASP 8 H 0.01 0.10 0.13 -0.55 8.40 8.08 1uf1A17 ASP 8 HA 0.01 0.19 0.84 -0.75 4.63 4.91 1uf1A17 ASP 8 HB2 0.01 -0.05 0.13 -0.04 2.71 2.76 1uf1A17 ASP 8 HB3 0.01 0.03 -0.09 -0.04 2.70 2.61 1uf1A17 ARG 9 H 0.01 0.13 0.15 -0.55 8.46 8.19 1uf1A17 ARG 9 HA 0.01 0.20 0.90 -0.75 4.34 4.70 1uf1A17 ARG 9 HB2 0.01 -0.00 0.05 -0.04 1.90 1.92 1uf1A17 ARG 9 HB3 0.01 0.01 -0.02 -0.04 1.80 1.76 1uf1A17 ARG 9 HG2 0.01 0.07 -0.50 -0.04 1.67 1.22 1uf1A17 ARG 9 HG3 0.01 0.03 -0.18 -0.04 1.67 1.50 1uf1A17 ARG 9 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.16 1uf1A17 ARG 9 HD3 0.01 0.01 -0.02 -0.04 3.22 3.19 1uf1A17 ARG 10 H 0.01 0.10 0.17 -0.55 8.46 8.20 1uf1A17 ARG 10 HA 0.01 0.18 0.90 -0.75 4.34 4.67 1uf1A17 ARG 10 HB2 0.02 -0.03 -0.11 -0.04 1.90 1.74 1uf1A17 ARG 10 HB3 0.02 0.02 -0.15 -0.04 1.80 1.65 1uf1A17 ARG 10 HG2 0.02 -0.05 -0.00 -0.04 1.67 1.60 1uf1A17 ARG 10 HG3 0.02 0.04 -0.02 -0.04 1.67 1.67 1uf1A17 ARG 10 HD2 0.03 -0.06 -0.18 -0.04 3.22 2.97 1uf1A17 ARG 10 HD3 0.02 0.11 -0.06 -0.04 3.22 3.25 1uf1A17 SER 11 H 0.01 0.15 0.08 -0.55 8.46 8.15 1uf1A17 SER 11 HA 0.01 0.11 0.53 -0.75 4.49 4.39 1uf1A17 SER 11 HB2 0.01 0.04 0.05 -0.04 3.95 4.01 1uf1A17 SER 11 HB3 0.01 0.02 0.09 -0.04 3.93 4.00 1uf1A17 THR 12 H 0.01 0.12 0.12 -0.55 8.28 7.98 1uf1A17 THR 12 HA 0.02 0.18 0.96 -0.75 4.39 4.80 1uf1A17 THR 12 HB 0.01 0.02 0.04 -0.04 4.32 4.34 1uf1A17 THR 12 HG23 0.01 0.02 -0.02 -0.04 1.22 1.20 1uf1A17 LEU 13 H 0.04 0.07 0.17 -0.55 8.37 8.11 1uf1A17 LEU 13 HA 0.03 0.21 0.89 -0.75 4.35 4.73 1uf1A17 LEU 13 HB2 0.07 0.01 -0.02 -0.04 1.64 1.66 1uf1A17 LEU 13 HB3 0.04 0.02 -0.16 -0.04 1.64 1.49 1uf1A17 LEU 13 HG 0.10 -0.05 0.04 -0.04 1.64 1.68 1uf1A17 LEU 13 HD13 0.03 0.01 -0.05 -0.04 0.93 0.87 1uf1A17 LEU 13 HD23 0.03 0.00 -0.09 -0.04 0.89 0.80 1uf1A17 HIS 14 H 0.11 -0.01 0.21 -0.55 8.41 8.17 1uf1A17 HIS 14 HA 0.00 0.26 0.90 -0.75 4.63 5.04 1uf1A17 HIS 14 HB2 0.00 -0.04 -0.02 -0.04 3.26 3.16 1uf1A17 HIS 14 HB3 0.00 0.01 -0.06 -0.04 3.20 3.11 1uf1A17 HIS 14 HD2 0.00 0.03 -0.09 -0.04 6.97 6.87 1uf1A17 HIS 14 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.68 1uf1A17 LEU 15 H -0.13 0.22 0.10 -0.55 8.37 8.01 1uf1A17 LEU 15 HA 0.03 0.05 0.74 -0.75 4.35 4.41 1uf1A17 LEU 15 HB2 -0.07 -0.05 -0.06 -0.04 1.64 1.42 1uf1A17 LEU 15 HB3 -0.02 0.22 -0.04 -0.04 1.64 1.75 1uf1A17 LEU 15 HG -0.00 0.19 -0.16 -0.04 1.64 1.62 1uf1A17 LEU 15 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 1uf1A17 LEU 15 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.89 1uf1A17 LEU 16 H 0.04 0.08 0.13 -0.55 8.37 8.08 1uf1A17 LEU 16 HA 0.06 0.05 0.57 -0.75 4.35 4.28 1uf1A17 LEU 16 HB2 0.03 -0.02 0.13 -0.04 1.64 1.75 1uf1A17 LEU 16 HB3 0.02 0.04 -0.02 -0.04 1.64 1.64 1uf1A17 LEU 16 HG 0.02 0.01 0.03 -0.04 1.64 1.66 1uf1A17 LEU 16 HD13 0.02 0.01 0.07 -0.04 0.93 0.99 1uf1A17 LEU 16 HD23 0.05 0.00 -0.03 -0.04 0.89 0.88 1uf1A17 GLN 17 H 0.02 0.01 0.12 -0.55 8.47 8.08 1uf1A17 GLN 17 HA 0.01 -0.12 0.44 -0.75 4.36 3.93 1uf1A17 GLN 17 HB2 0.01 0.25 0.20 -0.04 2.15 2.56 1uf1A17 GLN 17 HB3 0.00 -0.04 0.05 -0.04 2.02 2.00 1uf1A17 GLN 17 HG2 0.01 -0.14 -0.35 -0.04 2.40 1.88 1uf1A17 GLN 17 HG3 0.01 0.03 -0.08 -0.04 2.39 2.30 1uf1A17 GLN 17 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 1uf1A17 GLN 17 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 1uf1A17 GLY 18 H 0.00 -0.03 0.08 -0.55 8.43 7.94 1uf1A17 GLY 18 HA2 -0.00 -0.10 0.37 -0.51 4.01 3.77 1uf1A17 GLY 18 HA3 -0.01 0.13 0.38 -0.51 4.01 4.01 1uf1A17 GLY 19 H -0.01 -0.01 0.04 -0.55 8.43 7.90 1uf1A17 GLY 19 HA2 -0.05 0.29 0.73 -0.51 4.01 4.48 1uf1A17 GLY 19 HA3 -0.03 -0.09 0.34 -0.51 4.01 3.73 1uf1A17 ASP 20 H -0.04 0.13 0.03 -0.55 8.40 7.98 1uf1A17 ASP 20 HA -0.03 0.23 0.86 -0.75 4.63 4.94 1uf1A17 ASP 20 HB2 -0.05 -0.05 0.16 -0.04 2.71 2.74 1uf1A17 ASP 20 HB3 -0.03 0.01 0.05 -0.04 2.70 2.69 1uf1A17 GLU 21 H -0.02 0.23 -0.01 -0.55 8.60 8.25 1uf1A17 GLU 21 HA -0.02 0.16 0.86 -0.75 4.29 4.53 1uf1A17 GLU 21 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.06 1uf1A17 GLU 21 HB3 -0.02 0.02 -0.14 -0.04 1.99 1.81 1uf1A17 GLU 21 HG2 -0.02 -0.00 -0.08 -0.04 2.34 2.20 1uf1A17 GLU 21 HG3 -0.02 0.06 -0.08 -0.04 2.34 2.25 1uf1A17 LYS 22 H -0.02 0.37 0.12 -0.55 8.42 8.32 1uf1A17 LYS 22 HA -0.02 0.15 0.93 -0.75 4.32 4.62 1uf1A17 LYS 22 HB2 -0.02 -0.03 -0.01 -0.04 1.87 1.77 1uf1A17 LYS 22 HB3 -0.02 0.21 0.23 -0.04 1.79 2.17 1uf1A17 LYS 22 HG2 -0.02 -0.05 -0.28 -0.04 1.46 1.07 1uf1A17 LYS 22 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.40 1uf1A17 LYS 22 HD2 -0.01 0.03 -0.06 -0.04 1.69 1.61 1uf1A17 LYS 22 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.55 1uf1A17 LYS 22 HE2 -0.02 -0.07 -0.09 -0.04 2.99 2.77 1uf1A17 LYS 22 HE3 -0.01 0.04 -0.12 -0.04 2.99 2.86 1uf1A17 LYS 23 H -0.02 0.22 0.14 -0.55 8.42 8.20 1uf1A17 LYS 23 HA -0.03 0.32 1.03 -0.75 4.32 4.88 1uf1A17 LYS 23 HB2 -0.02 -0.00 0.08 -0.04 1.87 1.89 1uf1A17 LYS 23 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.68 1uf1A17 LYS 23 HG2 -0.04 -0.04 -0.16 -0.04 1.46 1.18 1uf1A17 LYS 23 HG3 -0.04 0.01 -0.13 -0.04 1.46 1.27 1uf1A17 LYS 23 HD2 -0.03 -0.02 -0.12 -0.04 1.69 1.48 1uf1A17 LYS 23 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.58 1uf1A17 LYS 23 HE2 -0.04 -0.01 -0.08 -0.04 2.99 2.82 1uf1A17 LYS 23 HE3 -0.04 -0.02 -0.12 -0.04 2.99 2.77 1uf1A17 VAL 24 H -0.03 0.67 0.21 -0.55 8.24 8.54 1uf1A17 VAL 24 HA -0.01 0.21 0.92 -0.75 4.13 4.50 1uf1A17 VAL 24 HB -0.03 -0.10 0.16 -0.04 2.12 2.11 1uf1A17 VAL 24 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 1uf1A17 VAL 24 HG23 -0.02 -0.01 -0.27 -0.04 0.95 0.61 1uf1A17 ASN 25 H 0.01 0.24 0.02 -0.55 8.53 8.26 1uf1A17 ASN 25 HA 0.04 0.13 0.73 -0.75 4.76 4.90 1uf1A17 ASN 25 HB2 0.25 -0.01 -0.07 -0.04 2.88 3.00 1uf1A17 ASN 25 HB3 0.04 -0.03 0.02 -0.04 2.79 2.78 1uf1A17 ASN 25 HD21 0.15 -0.03 -0.06 -0.04 7.03 7.06 1uf1A17 ASN 25 HD22 0.05 0.03 0.02 -0.04 7.74 7.80 1uf1A17 LEU 26 H 0.08 0.87 0.44 -0.55 8.37 9.22 1uf1A17 LEU 26 HA 0.00 0.17 0.95 -0.75 4.35 4.72 1uf1A17 LEU 26 HB2 0.01 0.02 0.21 -0.04 1.64 1.84 1uf1A17 LEU 26 HB3 -0.00 -0.03 -0.07 -0.04 1.64 1.49 1uf1A17 LEU 26 HG -0.00 0.09 -0.31 -0.04 1.64 1.38 1uf1A17 LEU 26 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.75 1uf1A17 LEU 26 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.80 1uf1A17 VAL 27 H -0.05 0.23 0.05 -0.55 8.24 7.92 1uf1A17 VAL 27 HA -0.19 0.06 0.66 -0.75 4.13 3.91 1uf1A17 VAL 27 HB -0.11 0.01 0.16 -0.04 2.12 2.14 1uf1A17 VAL 27 HG13 -0.18 -0.00 -0.09 -0.04 0.97 0.66 1uf1A17 VAL 27 HG23 -0.29 0.01 -0.08 -0.04 0.95 0.54 1uf1A17 LEU 28 H -0.03 0.48 0.07 -0.55 8.37 8.35 1uf1A17 LEU 28 HA -0.02 -0.00 0.31 -0.75 4.35 3.88 1uf1A17 LEU 28 HB2 -0.00 0.02 0.16 -0.04 1.64 1.78 1uf1A17 LEU 28 HB3 -0.01 -0.24 -0.14 -0.04 1.64 1.21 1uf1A17 LEU 28 HG 0.00 0.09 0.01 -0.04 1.64 1.70 1uf1A17 LEU 28 HD13 0.01 0.16 -0.09 -0.04 0.93 0.97 1uf1A17 LEU 28 HD23 -0.00 -0.07 -0.45 -0.04 0.89 0.32 1uf1A17 GLY 29 H -0.02 0.13 0.13 -0.55 8.43 8.13 1uf1A17 GLY 29 HA2 -0.02 0.10 0.59 -0.51 4.01 4.17 1uf1A17 GLY 29 HA3 -0.02 0.05 0.38 -0.51 4.01 3.92 1uf1A17 ASP 30 H -0.02 0.28 0.15 -0.55 8.40 8.27 1uf1A17 ASP 30 HA -0.01 -0.01 0.36 -0.75 4.63 4.21 1uf1A17 ASP 30 HB2 -0.01 0.22 -0.08 -0.04 2.71 2.79 1uf1A17 ASP 30 HB3 -0.00 0.02 0.12 -0.04 2.70 2.80 1uf1A17 GLY 31 H -0.00 0.06 -0.02 -0.55 8.43 7.92 1uf1A17 GLY 31 HA2 0.00 0.09 0.22 -0.51 4.01 3.81 1uf1A17 GLY 31 HA3 0.00 0.04 0.33 -0.51 4.01 3.87 1uf1A17 ARG 32 H -0.00 -0.16 -0.72 -0.55 8.46 7.02 1uf1A17 ARG 32 HA -0.00 0.17 0.33 -0.75 4.34 4.08 1uf1A17 ARG 32 HB2 -0.01 -0.29 -0.02 -0.04 1.90 1.54 1uf1A17 ARG 32 HB3 -0.01 0.02 0.14 -0.04 1.80 1.91 1uf1A17 ARG 32 HG2 -0.01 0.22 0.01 -0.04 1.67 1.85 1uf1A17 ARG 32 HG3 -0.01 -0.13 0.18 -0.04 1.67 1.67 1uf1A17 ARG 32 HD2 -0.01 -0.04 0.12 -0.04 3.22 3.24 1uf1A17 ARG 32 HD3 -0.00 0.03 0.08 -0.04 3.22 3.29 1uf1A17 SER 33 H -0.00 0.12 0.16 -0.55 8.46 8.19 1uf1A17 SER 33 HA 0.00 0.30 0.89 -0.75 4.49 4.93 1uf1A17 SER 33 HB2 0.00 0.02 0.04 -0.04 3.95 3.97 1uf1A17 SER 33 HB3 0.00 -0.18 0.04 -0.04 3.93 3.75 1uf1A17 LEU 34 H 0.00 0.17 0.14 -0.55 8.37 8.14 1uf1A17 LEU 34 HA -0.00 0.11 0.73 -0.75 4.35 4.44 1uf1A17 LEU 34 HB2 0.00 -0.04 0.12 -0.04 1.64 1.68 1uf1A17 LEU 34 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.56 1uf1A17 LEU 34 HG -0.00 0.14 -0.04 -0.04 1.64 1.70 1uf1A17 LEU 34 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.87 1uf1A17 LEU 34 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1uf1A17 GLY 35 H 0.00 0.08 0.10 -0.55 8.43 8.07 1uf1A17 GLY 35 HA2 0.01 0.09 0.27 -0.51 4.01 3.86 1uf1A17 GLY 35 HA3 0.00 0.11 0.50 -0.51 4.01 4.12 1uf1A17 LEU 36 H 0.01 0.09 0.00 -0.55 8.37 7.92 1uf1A17 LEU 36 HA 0.01 0.26 0.83 -0.75 4.35 4.70 1uf1A17 LEU 36 HB2 0.01 -0.05 -0.01 -0.04 1.64 1.54 1uf1A17 LEU 36 HB3 0.02 0.01 -0.13 -0.04 1.64 1.50 1uf1A17 LEU 36 HG 0.00 -0.02 -0.34 -0.04 1.64 1.24 1uf1A17 LEU 36 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 1uf1A17 LEU 36 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1uf1A17 THR 37 H 0.02 0.25 -0.04 -0.55 8.28 7.97 1uf1A17 THR 37 HA 0.05 0.19 0.71 -0.75 4.39 4.58 1uf1A17 THR 37 HB 0.03 -0.03 -0.18 -0.04 4.32 4.09 1uf1A17 THR 37 HG23 0.03 0.05 -0.06 -0.04 1.22 1.19 1uf1A17 ILE 38 H 0.07 0.28 -0.04 -0.55 8.25 8.01 1uf1A17 ILE 38 HA 0.08 0.13 0.71 -0.75 4.18 4.35 1uf1A17 ILE 38 HB 0.13 0.12 0.12 -0.04 1.89 2.21 1uf1A17 ILE 38 HG12 0.09 -0.00 0.02 -0.04 1.49 1.56 1uf1A17 ILE 38 HG13 0.20 -0.02 -0.08 -0.04 1.21 1.27 1uf1A17 ILE 38 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.82 1uf1A17 ILE 38 HD13 0.16 0.02 -0.13 -0.04 0.88 0.88 1uf1A17 ARG 39 H 0.12 0.43 0.26 -0.55 8.46 8.71 1uf1A17 ARG 39 HA -0.10 0.15 0.80 -0.75 4.34 4.43 1uf1A17 ARG 39 HB2 -0.12 -0.06 0.08 -0.04 1.90 1.76 1uf1A17 ARG 39 HB3 -0.03 0.08 -0.17 -0.04 1.80 1.64 1uf1A17 ARG 39 HG2 0.03 -0.01 -0.21 -0.04 1.67 1.44 1uf1A17 ARG 39 HG3 0.12 -0.08 -0.11 -0.04 1.67 1.56 1uf1A17 ARG 39 HD2 -0.14 0.01 -0.11 -0.04 3.22 2.94 1uf1A17 ARG 39 HD3 -0.10 0.00 -0.12 -0.04 3.22 2.97 1uf1A17 GLY 40 H -0.27 0.03 0.11 -0.55 8.43 7.76 1uf1A17 GLY 40 HA2 -0.04 -0.09 0.37 -0.51 4.01 3.74 1uf1A17 GLY 40 HA3 0.10 0.40 0.55 -0.51 4.01 4.55 1uf1A17 GLY 41 H 0.12 0.12 0.22 -0.55 8.43 8.34 1uf1A17 GLY 41 HA2 0.11 0.35 0.37 -0.51 4.01 4.32 1uf1A17 GLY 41 HA3 0.17 -0.26 0.41 -0.51 4.01 3.82 1uf1A17 ALA 42 H 0.05 0.33 0.09 -0.55 8.40 8.32 1uf1A17 ALA 42 HA 0.03 0.18 0.44 -0.75 4.34 4.23 1uf1A17 ALA 42 HB3 -0.00 -0.00 -0.23 -0.04 1.41 1.13 1uf1A17 GLU 43 H 0.02 -0.07 -0.08 -0.55 8.60 7.93 1uf1A17 GLU 43 HA -0.09 0.17 0.46 -0.75 4.29 4.08 1uf1A17 GLU 43 HB2 -0.08 -0.11 0.14 -0.04 2.09 2.00 1uf1A17 GLU 43 HB3 -0.34 -0.02 0.04 -0.04 1.99 1.64 1uf1A17 GLU 43 HG2 -0.21 0.08 0.06 -0.04 2.34 2.24 1uf1A17 GLU 43 HG3 -0.13 -0.01 0.04 -0.04 2.34 2.20 1uf1A17 TYR 44 H 0.10 -0.04 -0.23 -0.55 8.29 7.57 1uf1A17 TYR 44 HA -0.00 0.18 0.55 -0.75 4.56 4.54 1uf1A17 TYR 44 HB2 -0.02 -0.10 0.04 -0.04 3.06 2.94 1uf1A17 TYR 44 HB3 -0.02 0.08 0.12 -0.04 2.98 3.11 1uf1A17 TYR 44 HD2 -0.03 -0.01 -0.02 -0.04 7.15 7.05 1uf1A17 TYR 44 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.79 1uf1A17 GLY 45 H 0.05 0.05 -0.86 -0.55 8.43 7.13 1uf1A17 GLY 45 HA2 0.04 0.04 0.30 -0.51 4.01 3.88 1uf1A17 GLY 45 HA3 0.04 0.02 0.36 -0.51 4.01 3.93 1uf1A17 LEU 46 H 0.10 0.69 0.12 -0.55 8.37 8.73 1uf1A17 LEU 46 HA 0.10 0.15 0.82 -0.75 4.35 4.67 1uf1A17 LEU 46 HB2 0.07 0.15 -0.17 -0.04 1.64 1.65 1uf1A17 LEU 46 HB3 0.09 -0.29 0.08 -0.04 1.64 1.48 1uf1A17 LEU 46 HG 0.27 0.08 -0.02 -0.04 1.64 1.93 1uf1A17 LEU 46 HD13 0.06 0.02 0.10 -0.04 0.93 1.08 1uf1A17 LEU 46 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.75 1uf1A17 GLY 47 H 0.23 0.09 0.11 -0.55 8.43 8.30 1uf1A17 GLY 47 HA2 0.04 0.23 0.47 -0.51 4.01 4.23 1uf1A17 GLY 47 HA3 -0.02 -0.01 0.37 -0.51 4.01 3.84 1uf1A17 ILE 48 H -0.16 0.17 0.17 -0.55 8.25 7.88 1uf1A17 ILE 48 HA 0.09 0.43 1.06 -0.75 4.18 5.00 1uf1A17 ILE 48 HB 0.04 0.04 0.31 -0.04 1.89 2.23 1uf1A17 ILE 48 HG12 0.08 0.01 0.05 -0.04 1.49 1.59 1uf1A17 ILE 48 HG13 0.29 -0.06 0.06 -0.04 1.21 1.46 1uf1A17 ILE 48 HG23 0.14 -0.01 -0.04 -0.04 0.93 0.98 1uf1A17 ILE 48 HD13 0.13 0.03 -0.24 -0.04 0.88 0.77 1uf1A17 TYR 49 H 0.23 0.53 0.23 -0.55 8.29 8.74 1uf1A17 TYR 49 HA 0.01 0.30 1.02 -0.75 4.56 5.14 1uf1A17 TYR 49 HB2 -0.01 -0.05 -0.01 -0.04 3.06 2.95 1uf1A17 TYR 49 HB3 -0.00 -0.02 0.15 -0.04 2.98 3.07 1uf1A17 TYR 49 HD2 -0.00 0.13 -0.23 -0.04 7.15 7.01 1uf1A17 TYR 49 HE2 0.00 -0.06 -0.10 -0.04 6.85 6.65 1uf1A17 ILE 50 H 0.16 0.30 0.23 -0.55 8.25 8.39 1uf1A17 ILE 50 HA 0.07 0.18 0.88 -0.75 4.18 4.56 1uf1A17 ILE 50 HB 0.04 -0.05 0.14 -0.04 1.89 1.97 1uf1A17 ILE 50 HG12 0.01 0.01 -0.20 -0.04 1.49 1.28 1uf1A17 ILE 50 HG13 0.03 -0.06 -0.72 -0.04 1.21 0.42 1uf1A17 ILE 50 HG23 0.02 -0.04 -0.14 -0.04 0.93 0.73 1uf1A17 ILE 50 HD13 -0.00 0.04 -0.16 -0.04 0.88 0.71 1uf1A17 THR 51 H 0.04 0.59 0.10 -0.55 8.28 8.47 1uf1A17 THR 51 HA 0.02 0.06 0.78 -0.75 4.39 4.50 1uf1A17 THR 51 HB -0.00 0.00 0.22 -0.04 4.32 4.51 1uf1A17 THR 51 HG23 -0.01 0.03 -0.17 -0.04 1.22 1.04 1uf1A17 GLY 52 H 0.02 0.17 0.02 -0.55 8.43 8.10 1uf1A17 GLY 52 HA2 0.01 0.13 0.48 -0.51 4.01 4.12 1uf1A17 GLY 52 HA3 0.01 0.03 0.37 -0.51 4.01 3.91 1uf1A17 VAL 53 H 0.01 0.22 0.02 -0.55 8.24 7.93 1uf1A17 VAL 53 HA 0.01 0.17 0.73 -0.75 4.13 4.28 1uf1A17 VAL 53 HB 0.00 -0.01 0.09 -0.04 2.12 2.16 1uf1A17 VAL 53 HG13 0.00 0.03 -0.11 -0.04 0.97 0.85 1uf1A17 VAL 53 HG23 0.01 0.01 -0.33 -0.04 0.95 0.59 1uf1A17 ASP 54 H 0.00 0.50 0.16 -0.55 8.40 8.51 1uf1A17 ASP 54 HA 0.00 0.09 0.44 -0.75 4.63 4.41 1uf1A17 ASP 54 HB2 0.00 0.05 0.23 -0.04 2.71 2.95 1uf1A17 ASP 54 HB3 0.00 0.04 -0.09 -0.04 2.70 2.61 1uf1A17 PRO 55 HA -0.00 -0.01 0.39 -0.51 4.44 4.31 1uf1A17 PRO 55 HB2 -0.00 0.01 0.19 -0.04 2.28 2.44 1uf1A17 PRO 55 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1uf1A17 PRO 55 HG2 0.00 0.01 0.13 -0.04 2.03 2.13 1uf1A17 PRO 55 HG3 0.00 0.07 0.16 -0.04 2.03 2.22 1uf1A17 PRO 55 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 1uf1A17 PRO 55 HD3 0.00 0.30 0.39 -0.04 3.65 4.30 1uf1A17 GLY 56 H -0.00 0.05 0.30 -0.55 8.43 8.23 1uf1A17 GLY 56 HA2 -0.00 0.01 0.31 -0.51 4.01 3.82 1uf1A17 GLY 56 HA3 -0.00 0.20 0.87 -0.51 4.01 4.56 1uf1A17 SER 57 H -0.00 0.03 0.25 -0.55 8.46 8.19 1uf1A17 SER 57 HA -0.00 0.25 0.88 -0.75 4.49 4.86 1uf1A17 SER 57 HB2 -0.00 0.12 0.10 -0.04 3.95 4.13 1uf1A17 SER 57 HB3 0.00 0.08 0.04 -0.04 3.93 4.00 1uf1A17 GLU 58 H -0.00 0.31 0.20 -0.55 8.60 8.56 1uf1A17 GLU 58 HA -0.01 0.10 0.42 -0.75 4.29 4.05 1uf1A17 GLU 58 HB2 -0.01 0.16 0.22 -0.04 2.09 2.42 1uf1A17 GLU 58 HB3 -0.01 -0.01 -0.03 -0.04 1.99 1.90 1uf1A17 GLU 58 HG2 -0.01 0.01 0.11 -0.04 2.34 2.41 1uf1A17 GLU 58 HG3 -0.01 -0.05 0.00 -0.04 2.34 2.24 1uf1A17 ALA 59 H -0.00 0.26 -0.12 -0.55 8.40 7.99 1uf1A17 ALA 59 HA -0.01 0.12 0.53 -0.75 4.34 4.23 1uf1A17 ALA 59 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 1uf1A17 GLU 60 H -0.00 0.09 -0.21 -0.55 8.60 7.92 1uf1A17 GLU 60 HA -0.00 0.12 0.39 -0.75 4.29 4.04 1uf1A17 GLU 60 HB2 -0.00 0.07 0.09 -0.04 2.09 2.21 1uf1A17 GLU 60 HB3 -0.00 0.05 0.18 -0.04 1.99 2.18 1uf1A17 GLU 60 HG2 -0.00 -0.10 0.02 -0.04 2.34 2.22 1uf1A17 GLU 60 HG3 -0.00 0.08 0.01 -0.04 2.34 2.39 1uf1A17 GLY 61 H -0.00 0.30 -0.36 -0.55 8.43 7.82 1uf1A17 GLY 61 HA2 -0.00 0.07 0.43 -0.51 4.01 4.00 1uf1A17 GLY 61 HA3 -0.01 0.03 0.24 -0.51 4.01 3.76 1uf1A17 SER 62 H -0.01 0.18 -0.26 -0.55 8.46 7.83 1uf1A17 SER 62 HA -0.01 0.04 0.41 -0.75 4.49 4.18 1uf1A17 SER 62 HB2 -0.01 0.07 0.15 -0.04 3.95 4.12 1uf1A17 SER 62 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.89 1uf1A17 GLY 63 H -0.01 0.26 -0.16 -0.55 8.43 7.97 1uf1A17 GLY 63 HA2 -0.00 0.07 0.16 -0.51 4.01 3.73 1uf1A17 GLY 63 HA3 -0.00 0.19 0.89 -0.51 4.01 4.57 1uf1A17 LEU 64 H -0.01 0.24 0.12 -0.55 8.37 8.18 1uf1A17 LEU 64 HA -0.01 0.10 0.68 -0.75 4.35 4.37 1uf1A17 LEU 64 HB2 -0.01 0.01 0.07 -0.04 1.64 1.68 1uf1A17 LEU 64 HB3 -0.01 0.02 -0.09 -0.04 1.64 1.52 1uf1A17 LEU 64 HG -0.01 0.02 -0.12 -0.04 1.64 1.48 1uf1A17 LEU 64 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1uf1A17 LEU 64 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 1uf1A17 LYS 65 H -0.00 0.14 0.14 -0.55 8.42 8.14 1uf1A17 LYS 65 HA 0.00 0.18 0.81 -0.75 4.32 4.56 1uf1A17 LYS 65 HB2 0.00 0.02 0.04 -0.04 1.87 1.89 1uf1A17 LYS 65 HB3 0.00 -0.04 0.11 -0.04 1.79 1.82 1uf1A17 LYS 65 HG2 0.00 -0.01 -0.04 -0.04 1.46 1.37 1uf1A17 LYS 65 HG3 0.00 0.04 -0.31 -0.04 1.46 1.15 1uf1A17 LYS 65 HD2 -0.00 0.14 -0.18 -0.04 1.69 1.61 1uf1A17 LYS 65 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 1uf1A17 LYS 65 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1uf1A17 LYS 65 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1uf1A17 VAL 66 H 0.01 0.12 0.08 -0.55 8.24 7.89 1uf1A17 VAL 66 HA 0.02 0.05 0.52 -0.75 4.13 3.97 1uf1A17 VAL 66 HB 0.02 0.11 0.20 -0.04 2.12 2.41 1uf1A17 VAL 66 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 1uf1A17 VAL 66 HG23 0.01 0.02 -0.05 -0.04 0.95 0.88 1uf1A17 GLY 67 H 0.04 0.80 0.41 -0.55 8.43 9.14 1uf1A17 GLY 67 HA2 0.05 0.03 0.40 -0.51 4.01 3.98 1uf1A17 GLY 67 HA3 0.03 0.08 0.51 -0.51 4.01 4.12 1uf1A17 ASP 68 H 0.06 -0.00 -0.20 -0.55 8.40 7.72 1uf1A17 ASP 68 HA 0.04 0.20 0.72 -0.75 4.63 4.83 1uf1A17 ASP 68 HB2 0.02 0.11 -0.00 -0.04 2.71 2.80 1uf1A17 ASP 68 HB3 -0.01 -0.06 -0.04 -0.04 2.70 2.55 1uf1A17 GLN 69 H -0.03 0.21 0.16 -0.55 8.47 8.26 1uf1A17 GLN 69 HA -0.31 0.28 1.02 -0.75 4.36 4.59 1uf1A17 GLN 69 HB2 -0.08 0.04 -0.09 -0.04 2.15 1.98 1uf1A17 GLN 69 HB3 -0.11 -0.09 0.13 -0.04 2.02 1.91 1uf1A17 GLN 69 HG2 -0.58 0.11 -0.03 -0.04 2.40 1.85 1uf1A17 GLN 69 HG3 -0.56 0.01 -0.07 -0.04 2.39 1.73 1uf1A17 GLN 69 HE21 -0.23 -0.05 -0.02 -0.04 6.97 6.62 1uf1A17 GLN 69 HE22 -0.08 -0.03 -0.04 -0.04 7.69 7.50 1uf1A17 ILE 70 H -0.16 0.79 0.26 -0.55 8.25 8.60 1uf1A17 ILE 70 HA -0.09 -0.03 0.46 -0.75 4.18 3.77 1uf1A17 ILE 70 HB -0.03 0.08 0.16 -0.04 1.89 2.05 1uf1A17 ILE 70 HG12 -0.08 -0.06 -0.15 -0.04 1.49 1.16 1uf1A17 ILE 70 HG13 -0.05 0.10 -0.14 -0.04 1.21 1.08 1uf1A17 ILE 70 HG23 -0.26 -0.03 -0.23 -0.04 0.93 0.36 1uf1A17 ILE 70 HD13 -0.04 0.00 -0.13 -0.04 0.88 0.66 1uf1A17 LEU 71 H -0.06 0.65 0.46 -0.55 8.37 8.86 1uf1A17 LEU 71 HA -0.02 0.04 0.51 -0.75 4.35 4.13 1uf1A17 LEU 71 HB2 -0.03 0.02 0.32 -0.04 1.64 1.91 1uf1A17 LEU 71 HB3 -0.01 -0.09 0.05 -0.04 1.64 1.55 1uf1A17 LEU 71 HG -0.05 0.13 0.20 -0.04 1.64 1.89 1uf1A17 LEU 71 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.74 1uf1A17 LEU 71 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.80 1uf1A17 GLU 72 H -0.04 0.25 0.26 -0.55 8.60 8.52 1uf1A17 GLU 72 HA 0.13 0.19 0.80 -0.75 4.29 4.65 1uf1A17 GLU 72 HB2 0.05 0.07 -0.13 -0.04 2.09 2.05 1uf1A17 GLU 72 HB3 0.04 -0.02 -0.24 -0.04 1.99 1.72 1uf1A17 GLU 72 HG2 -0.03 -0.02 -0.03 -0.04 2.34 2.22 1uf1A17 GLU 72 HG3 -0.00 -0.03 -0.18 -0.04 2.34 2.09 1uf1A17 VAL 73 H 0.10 0.58 0.17 -0.55 8.24 8.55 1uf1A17 VAL 73 HA -0.16 0.37 0.99 -0.75 4.13 4.58 1uf1A17 VAL 73 HB -0.51 0.05 -0.01 -0.04 2.12 1.60 1uf1A17 VAL 73 HG13 -0.19 0.00 -0.24 -0.04 0.97 0.51 1uf1A17 VAL 73 HG23 -1.03 0.02 -0.28 -0.04 0.95 -0.38 1uf1A17 ASN 74 H -0.07 0.68 0.23 -0.55 8.53 8.83 1uf1A17 ASN 74 HA -0.06 0.01 0.34 -0.75 4.76 4.29 1uf1A17 ASN 74 HB2 0.04 0.22 -0.14 -0.04 2.88 2.95 1uf1A17 ASN 74 HB3 -0.00 0.03 0.21 -0.04 2.79 2.98 1uf1A17 ASN 74 HD21 -0.02 0.32 -0.02 -0.04 7.03 7.27 1uf1A17 ASN 74 HD22 -0.09 -0.00 0.02 -0.04 7.74 7.63 1uf1A17 GLY 75 H -0.02 0.07 -0.35 -0.55 8.43 7.59 1uf1A17 GLY 75 HA2 -0.00 -0.02 0.16 -0.51 4.01 3.64 1uf1A17 GLY 75 HA3 -0.00 0.11 0.41 -0.51 4.01 4.02 1uf1A17 ARG 76 H 0.07 0.08 -0.39 -0.55 8.46 7.67 1uf1A17 ARG 76 HA 0.05 0.16 0.88 -0.75 4.34 4.68 1uf1A17 ARG 76 HB2 0.08 0.08 -0.16 -0.04 1.90 1.86 1uf1A17 ARG 76 HB3 0.22 0.10 0.01 -0.04 1.80 2.09 1uf1A17 ARG 76 HG2 0.03 0.06 -0.13 -0.04 1.67 1.58 1uf1A17 ARG 76 HG3 0.03 -0.14 0.09 -0.04 1.67 1.61 1uf1A17 ARG 76 HD2 0.05 0.04 -0.04 -0.04 3.22 3.23 1uf1A17 ARG 76 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1uf1A17 SER 77 H 0.04 0.16 0.11 -0.55 8.46 8.23 1uf1A17 SER 77 HA 0.08 0.08 0.48 -0.75 4.49 4.38 1uf1A17 SER 77 HB2 0.00 0.03 0.16 -0.04 3.95 4.11 1uf1A17 SER 77 HB3 0.01 -0.13 0.04 -0.04 3.93 3.81 1uf1A17 PHE 78 H 0.17 0.46 0.35 -0.55 8.34 8.76 1uf1A17 PHE 78 HA -0.00 0.12 0.82 -0.75 4.62 4.80 1uf1A17 PHE 78 HB2 -0.02 -0.02 -0.12 -0.04 3.15 2.94 1uf1A17 PHE 78 HB3 -0.02 0.10 0.08 -0.04 3.06 3.18 1uf1A17 PHE 78 HD2 -0.00 0.05 -0.17 -0.04 7.28 7.11 1uf1A17 PHE 78 HE2 0.00 0.04 -0.05 -0.04 7.38 7.34 1uf1A17 PHE 78 HZ 0.00 0.02 -0.12 -0.04 7.32 7.18 1uf1A17 LEU 79 H 0.03 -0.01 -0.11 -0.55 8.37 7.73 1uf1A17 LEU 79 HA 0.02 0.23 0.83 -0.75 4.35 4.68 1uf1A17 LEU 79 HB2 0.01 -0.10 0.14 -0.04 1.64 1.65 1uf1A17 LEU 79 HB3 0.01 0.05 -0.03 -0.04 1.64 1.62 1uf1A17 LEU 79 HG 0.02 0.08 0.03 -0.04 1.64 1.73 1uf1A17 LEU 79 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 1uf1A17 LEU 79 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 1uf1A17 ASN 80 H -0.01 0.05 -0.03 -0.55 8.53 7.99 1uf1A17 ASN 80 HA -0.00 0.25 0.65 -0.75 4.76 4.91 1uf1A17 ASN 80 HB2 -0.01 0.01 0.17 -0.04 2.88 3.01 1uf1A17 ASN 80 HB3 -0.00 0.04 0.02 -0.04 2.79 2.80 1uf1A17 ASN 80 HD21 -0.01 0.04 0.00 -0.04 7.03 7.03 1uf1A17 ASN 80 HD22 -0.01 0.01 0.00 -0.04 7.74 7.70 1uf1A17 ILE 81 H -0.05 0.26 -0.85 -0.55 8.25 7.07 1uf1A17 ILE 81 HA -0.11 0.14 0.74 -0.75 4.18 4.20 1uf1A17 ILE 81 HB -0.37 0.08 -0.06 -0.04 1.89 1.50 1uf1A17 ILE 81 HG12 -0.22 0.13 -0.14 -0.04 1.49 1.21 1uf1A17 ILE 81 HG13 -0.21 -0.16 0.08 -0.04 1.21 0.88 1uf1A17 ILE 81 HG23 -0.19 0.00 -0.20 -0.04 0.93 0.50 1uf1A17 ILE 81 HD13 -0.81 0.03 -0.14 -0.04 0.88 -0.08 1uf1A17 LEU 82 H -0.07 0.17 0.16 -0.55 8.37 8.09 1uf1A17 LEU 82 HA 0.04 -0.11 0.60 -0.75 4.35 4.12 1uf1A17 LEU 82 HB2 -0.02 -0.07 0.15 -0.04 1.64 1.66 1uf1A17 LEU 82 HB3 0.02 -0.05 0.17 -0.04 1.64 1.74 1uf1A17 LEU 82 HG -0.03 0.06 0.08 -0.04 1.64 1.72 1uf1A17 LEU 82 HD13 -0.03 0.03 0.05 -0.04 0.93 0.95 1uf1A17 LEU 82 HD23 -0.01 0.01 0.04 -0.04 0.89 0.89 1uf1A17 HIS 83 H 0.18 0.07 0.24 -0.55 8.41 8.36 1uf1A17 HIS 83 HA 0.07 0.33 0.46 -0.75 4.63 4.73 1uf1A17 HIS 83 HB2 0.18 0.01 0.01 -0.04 3.26 3.43 1uf1A17 HIS 83 HB3 0.14 -0.06 0.09 -0.04 3.20 3.33 1uf1A17 HIS 83 HD2 0.11 -0.02 -0.06 -0.04 6.97 6.96 1uf1A17 HIS 83 HE1 0.03 0.30 -0.06 -0.04 7.75 7.99 1uf1A17 ASP 84 H 0.06 0.02 -0.07 -0.55 8.40 7.86 1uf1A17 ASP 84 HA -0.13 0.19 0.50 -0.75 4.63 4.44 1uf1A17 ASP 84 HB2 -0.02 0.09 0.02 -0.04 2.71 2.76 1uf1A17 ASP 84 HB3 -0.00 0.06 0.08 -0.04 2.70 2.79 1uf1A17 GLU 85 H -0.02 -0.02 -0.32 -0.55 8.60 7.70 1uf1A17 GLU 85 HA -0.03 0.13 0.45 -0.75 4.29 4.09 1uf1A17 GLU 85 HB2 -0.05 -0.11 0.11 -0.04 2.09 2.00 1uf1A17 GLU 85 HB3 -0.11 0.09 -0.02 -0.04 1.99 1.91 1uf1A17 GLU 85 HG2 -0.07 0.05 -0.00 -0.04 2.34 2.28 1uf1A17 GLU 85 HG3 -0.04 0.03 0.03 -0.04 2.34 2.32 1uf1A17 ALA 86 H -0.01 0.38 -0.32 -0.55 8.40 7.90 1uf1A17 ALA 86 HA 0.16 0.06 0.33 -0.75 4.34 4.14 1uf1A17 ALA 86 HB3 0.17 0.05 0.02 -0.04 1.41 1.61 1uf1A17 VAL 87 H -0.02 0.20 -0.49 -0.55 8.24 7.38 1uf1A17 VAL 87 HA 0.03 0.10 0.64 -0.75 4.13 4.15 1uf1A17 VAL 87 HB -0.07 0.07 0.12 -0.04 2.12 2.20 1uf1A17 VAL 87 HG13 -0.02 -0.01 0.01 -0.04 0.97 0.91 1uf1A17 VAL 87 HG23 -0.16 0.06 0.04 -0.04 0.95 0.85 1uf1A17 ARG 88 H -0.01 0.44 -0.00 -0.55 8.46 8.34 1uf1A17 ARG 88 HA 0.01 0.14 0.44 -0.75 4.34 4.17 1uf1A17 ARG 88 HB2 -0.01 0.01 0.17 -0.04 1.90 2.03 1uf1A17 ARG 88 HB3 0.00 0.00 -0.02 -0.04 1.80 1.74 1uf1A17 ARG 88 HG2 -0.00 0.02 0.04 -0.04 1.67 1.68 1uf1A17 ARG 88 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 1uf1A17 ARG 88 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1uf1A17 ARG 88 HD3 -0.02 0.05 -0.10 -0.04 3.22 3.10 1uf1A17 LEU 89 H 0.05 0.47 -0.31 -0.55 8.37 8.03 1uf1A17 LEU 89 HA 0.05 0.07 0.47 -0.75 4.35 4.19 1uf1A17 LEU 89 HB2 0.03 -0.01 0.06 -0.04 1.64 1.68 1uf1A17 LEU 89 HB3 0.22 0.02 -0.00 -0.04 1.64 1.83 1uf1A17 LEU 89 HG 0.21 -0.00 -0.13 -0.04 1.64 1.68 1uf1A17 LEU 89 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 1uf1A17 LEU 89 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.83 1uf1A17 LEU 90 H 0.10 0.15 -0.48 -0.55 8.37 7.60 1uf1A17 LEU 90 HA 0.05 0.07 0.54 -0.75 4.35 4.26 1uf1A17 LEU 90 HB2 0.07 0.18 0.26 -0.04 1.64 2.10 1uf1A17 LEU 90 HB3 0.02 -0.14 0.02 -0.04 1.64 1.50 1uf1A17 LEU 90 HG 0.10 -0.00 0.00 -0.04 1.64 1.70 1uf1A17 LEU 90 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 1uf1A17 LEU 90 HD23 -0.12 -0.03 -0.01 -0.04 0.89 0.70 1uf1A17 LYS 91 H 0.03 0.48 -0.24 -0.55 8.42 8.14 1uf1A17 LYS 91 HA 0.01 0.13 0.80 -0.75 4.32 4.52 1uf1A17 LYS 91 HB2 0.01 0.23 0.22 -0.04 1.87 2.29 1uf1A17 LYS 91 HB3 0.01 0.00 0.19 -0.04 1.79 1.95 1uf1A17 LYS 91 HG2 0.01 -0.03 0.06 -0.04 1.46 1.46 1uf1A17 LYS 91 HG3 0.01 -0.08 0.08 -0.04 1.46 1.43 1uf1A17 LYS 91 HD2 0.01 -0.06 -0.16 -0.04 1.69 1.44 1uf1A17 LYS 91 HD3 0.02 0.29 0.11 -0.04 1.68 2.05 1uf1A17 LYS 91 HE2 0.01 -0.30 0.10 -0.04 2.99 2.75 1uf1A17 LYS 91 HE3 0.01 0.07 0.08 -0.04 2.99 3.11 1uf1A17 SER 92 H 0.02 0.31 -0.43 -0.55 8.46 7.82 1uf1A17 SER 92 HA 0.01 0.06 0.44 -0.75 4.49 4.25 1uf1A17 SER 92 HB2 0.02 0.36 -0.37 -0.04 3.95 3.92 1uf1A17 SER 92 HB3 0.02 -0.10 -0.00 -0.04 3.93 3.81 1uf1A17 SER 93 H 0.03 0.26 -0.00 -0.55 8.46 8.20 1uf1A17 SER 93 HA 0.03 -0.02 0.50 -0.75 4.49 4.24 1uf1A17 SER 93 HB2 0.04 0.11 0.10 -0.04 3.95 4.16 1uf1A17 SER 93 HB3 0.04 0.02 -0.03 -0.04 3.93 3.92 1uf1A17 ARG 94 H 0.03 0.08 0.19 -0.55 8.46 8.21 1uf1A17 ARG 94 HA 0.01 0.03 0.38 -0.75 4.34 4.02 1uf1A17 ARG 94 HB2 0.03 -0.05 0.26 -0.04 1.90 2.09 1uf1A17 ARG 94 HB3 -0.00 0.05 0.10 -0.04 1.80 1.91 1uf1A17 ARG 94 HG2 -0.00 0.01 0.11 -0.04 1.67 1.75 1uf1A17 ARG 94 HG3 0.00 -0.14 0.12 -0.04 1.67 1.61 1uf1A17 ARG 94 HD2 0.01 0.12 0.12 -0.04 3.22 3.43 1uf1A17 ARG 94 HD3 0.02 -0.02 0.17 -0.04 3.22 3.35 1uf1A17 HIS 95 H 0.11 0.04 0.07 -0.55 8.41 8.08 1uf1A17 HIS 95 HA -0.01 0.09 0.57 -0.75 4.63 4.52 1uf1A17 HIS 95 HB2 -0.00 -0.03 0.12 -0.04 3.26 3.32 1uf1A17 HIS 95 HB3 -0.00 -0.00 0.05 -0.04 3.20 3.20 1uf1A17 HIS 95 HD2 -0.01 0.01 -0.20 -0.04 6.97 6.72 1uf1A17 HIS 95 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.66 1uf1A17 LEU 96 H 0.21 0.52 0.31 -0.55 8.37 8.87 1uf1A17 LEU 96 HA 0.02 0.12 0.92 -0.75 4.35 4.65 1uf1A17 LEU 96 HB2 0.02 -0.03 0.26 -0.04 1.64 1.84 1uf1A17 LEU 96 HB3 -0.02 -0.08 0.04 -0.04 1.64 1.54 1uf1A17 LEU 96 HG 0.04 0.26 -0.25 -0.04 1.64 1.64 1uf1A17 LEU 96 HD13 0.00 -0.01 0.06 -0.04 0.93 0.95 1uf1A17 LEU 96 HD23 0.02 0.04 -0.10 -0.04 0.89 0.81 1uf1A17 ILE 97 H -0.05 0.19 0.05 -0.55 8.25 7.89 1uf1A17 ILE 97 HA -0.03 0.23 0.87 -0.75 4.18 4.50 1uf1A17 ILE 97 HB -0.09 -0.16 0.21 -0.04 1.89 1.81 1uf1A17 ILE 97 HG12 -0.16 0.04 -0.12 -0.04 1.49 1.21 1uf1A17 ILE 97 HG13 -0.22 -0.08 -0.32 -0.04 1.21 0.55 1uf1A17 ILE 97 HG23 -0.06 0.02 -0.14 -0.04 0.93 0.71 1uf1A17 ILE 97 HD13 -0.26 0.02 -0.07 -0.04 0.88 0.52 1uf1A17 LEU 98 H -0.06 0.49 0.07 -0.55 8.37 8.33 1uf1A17 LEU 98 HA -0.16 0.15 0.75 -0.75 4.35 4.35 1uf1A17 LEU 98 HB2 -0.08 0.11 0.14 -0.04 1.64 1.77 1uf1A17 LEU 98 HB3 -0.11 -0.02 -0.00 -0.04 1.64 1.46 1uf1A17 LEU 98 HG -0.25 -0.01 -0.07 -0.04 1.64 1.27 1uf1A17 LEU 98 HD13 -0.08 0.02 -0.07 -0.04 0.93 0.75 1uf1A17 LEU 98 HD23 -0.14 0.00 -0.07 -0.04 0.89 0.64 1uf1A17 THR 99 H -0.11 0.24 0.21 -0.55 8.28 8.07 1uf1A17 THR 99 HA -0.05 0.39 1.04 -0.75 4.39 5.01 1uf1A17 THR 99 HB -0.04 -0.26 0.30 -0.04 4.32 4.27 1uf1A17 THR 99 HG23 -0.03 0.02 -0.18 -0.04 1.22 0.98 1uf1A17 VAL 100 H -0.04 0.47 0.23 -0.55 8.24 8.35 1uf1A17 VAL 100 HA -0.05 0.33 1.09 -0.75 4.13 4.75 1uf1A17 VAL 100 HB -0.03 -0.01 0.02 -0.04 2.12 2.07 1uf1A17 VAL 100 HG13 -0.05 -0.03 -0.26 -0.04 0.97 0.59 1uf1A17 VAL 100 HG23 -0.03 0.01 0.01 -0.04 0.95 0.90 1uf1A17 LYS 101 H -0.04 0.28 0.31 -0.55 8.42 8.43 1uf1A17 LYS 101 HA -0.02 0.19 0.98 -0.75 4.32 4.72 1uf1A17 LYS 101 HB2 -0.02 0.05 0.16 -0.04 1.87 2.02 1uf1A17 LYS 101 HB3 -0.02 -0.05 0.07 -0.04 1.79 1.75 1uf1A17 LYS 101 HG2 -0.04 0.02 0.12 -0.04 1.46 1.53 1uf1A17 LYS 101 HG3 -0.02 0.04 -0.22 -0.04 1.46 1.22 1uf1A17 LYS 101 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1uf1A17 LYS 101 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.57 1uf1A17 LYS 101 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.85 1uf1A17 LYS 101 HE3 0.00 0.12 -0.07 -0.04 2.99 3.01 1uf1A17 ASP 102 H -0.02 0.19 0.17 -0.55 8.40 8.20 1uf1A17 ASP 102 HA -0.00 0.01 0.46 -0.75 4.63 4.34 1uf1A17 ASP 102 HB2 -0.02 0.00 0.17 -0.04 2.71 2.82 1uf1A17 ASP 102 HB3 -0.01 0.02 -0.00 -0.04 2.70 2.67 1uf1A17 VAL 103 H 0.01 0.09 0.28 -0.55 8.24 8.06 1uf1A17 VAL 103 HA 0.02 0.16 0.83 -0.75 4.13 4.39 1uf1A17 VAL 103 HB 0.04 0.12 0.17 -0.04 2.12 2.41 1uf1A17 VAL 103 HG13 0.08 -0.03 0.01 -0.04 0.97 0.99 1uf1A17 VAL 103 HG23 0.04 -0.02 -0.01 -0.04 0.95 0.92 1uf1A17 GLY 104 H 0.01 -0.00 0.11 -0.55 8.43 8.01 1uf1A17 GLY 104 HA2 0.01 0.17 0.91 -0.51 4.01 4.58 1uf1A17 GLY 104 HA3 0.01 0.04 0.31 -0.51 4.01 3.86 1uf1A17 ARG 105 H 0.01 0.15 0.09 -0.55 8.46 8.16 1uf1A17 ARG 105 HA 0.01 0.19 0.84 -0.75 4.34 4.62 1uf1A17 ARG 105 HB2 0.01 -0.03 -0.00 -0.04 1.90 1.83 1uf1A17 ARG 105 HB3 0.01 0.02 -0.06 -0.04 1.80 1.73 1uf1A17 ARG 105 HG2 0.00 0.11 -0.44 -0.04 1.67 1.30 1uf1A17 ARG 105 HG3 -0.00 0.02 -0.20 -0.04 1.67 1.44 1uf1A17 ARG 105 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1uf1A17 ARG 105 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 1uf1A17 LEU 106 H 0.01 0.05 0.14 -0.55 8.37 8.03 1uf1A17 LEU 106 HA 0.03 0.21 0.70 -0.75 4.35 4.54 1uf1A17 LEU 106 HB2 0.02 -0.05 0.06 -0.04 1.64 1.63 1uf1A17 LEU 106 HB3 0.07 0.08 -0.04 -0.04 1.64 1.71 1uf1A17 LEU 106 HG 0.02 0.05 -0.06 -0.04 1.64 1.61 1uf1A17 LEU 106 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.87 1uf1A17 LEU 106 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1uf1A17 PRO 107 HA 0.00 0.07 0.46 -0.51 4.44 4.47 1uf1A17 PRO 107 HB2 -0.06 0.01 0.09 -0.04 2.28 2.27 1uf1A17 PRO 107 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1uf1A17 PRO 107 HG2 0.02 0.01 0.18 -0.04 2.03 2.19 1uf1A17 PRO 107 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 1uf1A17 PRO 107 HD2 0.06 0.06 0.20 -0.04 3.68 3.96 1uf1A17 PRO 107 HD3 0.03 0.21 0.23 -0.04 3.65 4.07 1uf1A17 HIS 108 H 0.04 0.37 0.31 -0.55 8.41 8.59 1uf1A17 HIS 108 HA -0.02 0.08 0.42 -0.75 4.63 4.35 1uf1A17 HIS 108 HB2 -0.05 0.03 -0.44 -0.04 3.26 2.77 1uf1A17 HIS 108 HB3 -0.06 -0.19 -0.00 -0.04 3.20 2.91 1uf1A17 HIS 108 HD2 -0.05 -0.12 0.08 -0.04 6.97 6.83 1uf1A17 HIS 108 HE1 -0.01 -0.03 0.03 -0.04 7.75 7.70 1uf1A17 ALA 109 H 0.13 0.14 0.10 -0.55 8.40 8.23 1uf1A17 ALA 109 HA 0.01 0.21 0.69 -0.75 4.34 4.50 1uf1A17 ALA 109 HB3 -0.00 0.01 0.03 -0.04 1.41 1.40 1uf1A17 ARG 110 H 0.04 0.12 -0.03 -0.55 8.46 8.03 1uf1A17 ARG 110 HA -0.02 0.24 0.92 -0.75 4.34 4.72 1uf1A17 ARG 110 HB2 -0.09 0.02 0.20 -0.04 1.90 1.99 1uf1A17 ARG 110 HB3 -0.07 0.01 0.14 -0.04 1.80 1.84 1uf1A17 ARG 110 HG2 0.04 0.01 -0.38 -0.04 1.67 1.30 1uf1A17 ARG 110 HG3 0.10 0.01 -0.01 -0.04 1.67 1.73 1uf1A17 ARG 110 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1uf1A17 ARG 110 HD3 0.02 0.04 -0.03 -0.04 3.22 3.21 1uf1A17 THR 111 H -0.04 0.30 -0.19 -0.55 8.28 7.80 1uf1A17 THR 111 HA -0.07 0.15 0.88 -0.75 4.39 4.60 1uf1A17 THR 111 HB -0.04 0.05 -0.10 -0.04 4.32 4.18 1uf1A17 THR 111 HG23 -0.06 0.03 -0.34 -0.04 1.22 0.81 1uf1A17 THR 112 H -0.05 0.13 0.10 -0.55 8.28 7.91 1uf1A17 THR 112 HA -0.06 0.25 0.94 -0.75 4.39 4.76 1uf1A17 THR 112 HB -0.03 0.03 0.02 -0.04 4.32 4.30 1uf1A17 THR 112 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.10 1uf1A17 VAL 113 H -0.03 -0.05 0.22 -0.55 8.24 7.84 1uf1A17 VAL 113 HA 0.01 0.23 0.81 -0.75 4.13 4.42 1uf1A17 VAL 113 HB 0.00 -0.10 0.09 -0.04 2.12 2.07 1uf1A17 VAL 113 HG13 0.03 0.01 -0.02 -0.04 0.97 0.95 1uf1A17 VAL 113 HG23 -0.00 0.01 -0.21 -0.04 0.95 0.71 1uf1A17 ASP 114 H -0.01 -0.04 0.23 -0.55 8.40 8.03 1uf1A17 ASP 114 HA -0.00 0.32 0.93 -0.75 4.63 5.12 1uf1A17 ASP 114 HB2 -0.00 -0.11 0.21 -0.04 2.71 2.76 1uf1A17 ASP 114 HB3 0.00 0.11 0.04 -0.04 2.70 2.81 1uf1A17 GLU 115 H -0.02 0.15 0.12 -0.55 8.60 8.31 1uf1A17 GLU 115 HA -0.10 0.23 0.78 -0.75 4.29 4.45 1uf1A17 GLU 115 HB2 -0.10 0.05 0.20 -0.04 2.09 2.21 1uf1A17 GLU 115 HB3 -0.07 0.08 -0.07 -0.04 1.99 1.89 1uf1A17 GLU 115 HG2 -0.02 -0.05 -0.02 -0.04 2.34 2.21 1uf1A17 GLU 115 HG3 -0.03 0.04 0.01 -0.04 2.34 2.32 1uf1A17 THR 116 H -0.02 -0.08 0.07 -0.55 8.28 7.70 1uf1A17 THR 116 HA 0.02 0.28 0.93 -0.75 4.39 4.87 1uf1A17 THR 116 HB 0.02 -0.05 0.07 -0.04 4.32 4.32 1uf1A17 THR 116 HG23 0.04 0.02 -0.01 -0.04 1.22 1.22 1uf1A17 LYS 117 H 0.01 -0.14 0.08 -0.55 8.42 7.81 1uf1A17 LYS 117 HA 0.08 0.09 0.48 -0.75 4.32 4.22 1uf1A17 LYS 117 HB2 0.01 -0.09 0.12 -0.04 1.87 1.87 1uf1A17 LYS 117 HB3 0.04 0.03 -0.09 -0.04 1.79 1.73 1uf1A17 LYS 117 HG2 0.04 0.05 0.01 -0.04 1.46 1.53 1uf1A17 LYS 117 HG3 0.02 -0.03 0.02 -0.04 1.46 1.44 1uf1A17 LYS 117 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1uf1A17 LYS 117 HD3 0.04 0.01 -0.06 -0.04 1.68 1.63 1uf1A17 LYS 117 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 1uf1A17 LYS 117 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1uf1A17 TRP 118 H 0.20 0.17 0.10 -0.55 7.97 7.90 1uf1A17 TRP 118 HA -0.01 0.11 0.81 -0.75 4.62 4.77 1uf1A17 TRP 118 HB2 -0.01 0.08 -0.22 -0.04 3.23 3.04 1uf1A17 TRP 118 HB3 -0.01 -0.02 0.09 -0.04 3.23 3.25 1uf1A17 TRP 118 HD1 -0.01 0.06 -0.07 -0.04 7.22 7.16 1uf1A17 TRP 118 HE1 -0.00 -0.03 0.01 -0.04 10.20 10.14 1uf1A17 TRP 118 HE3 -0.02 0.02 -0.05 -0.04 7.59 7.50 1uf1A17 TRP 118 HZ2 -0.01 -0.01 0.00 -0.04 7.44 7.38 1uf1A17 TRP 118 HZ3 -0.02 -0.01 -0.01 -0.04 7.13 7.05 1uf1A17 TRP 118 HH2 -0.02 -0.01 -0.00 -0.04 7.19 7.12 1uf1A17 ILE 119 H 0.29 0.13 0.04 -0.55 8.25 8.17 1uf1A17 ILE 119 HA 0.12 0.02 0.39 -0.75 4.18 3.95 1uf1A17 ILE 119 HB 0.09 -0.09 -0.06 -0.04 1.89 1.79 1uf1A17 ILE 119 HG12 0.16 0.03 0.06 -0.04 1.49 1.70 1uf1A17 ILE 119 HG13 0.26 0.06 -0.03 -0.04 1.21 1.47 1uf1A17 ILE 119 HG23 0.07 0.01 -0.01 -0.04 0.93 0.96 1uf1A17 ILE 119 HD13 0.09 -0.02 -0.04 -0.04 0.88 0.87 1uf1A17 ALA 120 H 0.05 0.02 0.16 -0.55 8.40 8.08 1uf1A17 ALA 120 HA -0.05 0.26 0.87 -0.75 4.34 4.66 1uf1A17 ALA 120 HB3 -0.03 0.02 0.06 -0.04 1.41 1.41 1uf1A17 SER 121 H 0.02 0.02 0.01 -0.55 8.46 7.97 1uf1A17 SER 121 HA 0.02 0.15 0.62 -0.75 4.49 4.53 1uf1A17 SER 121 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 1uf1A17 SER 121 HB3 0.01 0.02 0.01 -0.04 3.93 3.93 1uf1A17 SER 122 H 0.04 0.13 -0.03 -0.55 8.46 8.04 1uf1A17 SER 122 HA 0.02 0.25 0.96 -0.75 4.49 4.96 1uf1A17 SER 122 HB2 0.04 0.01 0.06 -0.04 3.95 4.02 1uf1A17 SER 122 HB3 0.03 0.05 0.03 -0.04 3.93 4.00 1uf1A17 SER 123 H 0.03 0.08 0.08 -0.55 8.46 8.11 1uf1A17 SER 123 HA 0.02 0.18 0.92 -0.75 4.49 4.86 1uf1A17 SER 123 HB2 0.03 -0.00 0.10 -0.04 3.95 4.04 1uf1A17 SER 123 HB3 0.02 0.04 0.03 -0.04 3.93 3.98 1uf1A17 GLY 124 H 0.01 0.18 0.11 -0.55 8.43 8.19 1uf1A17 GLY 124 HA2 0.02 0.28 0.93 -0.51 4.01 4.73 1uf1A17 GLY 124 HA3 0.01 0.06 0.24 -0.51 4.01 3.81 1uf1A17 PRO 125 HA 0.01 0.01 0.42 -0.51 4.44 4.37 1uf1A17 PRO 125 HB2 0.01 0.04 0.22 -0.04 2.28 2.50 1uf1A17 PRO 125 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1uf1A17 PRO 125 HG2 0.01 0.06 0.07 -0.04 2.03 2.12 1uf1A17 PRO 125 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1uf1A17 PRO 125 HD2 0.01 0.11 0.15 -0.04 3.68 3.91 1uf1A17 PRO 125 HD3 0.01 0.18 0.18 -0.04 3.65 3.99 1uf1A17 SER 126 H 0.01 0.69 0.17 -0.55 8.46 8.77 1uf1A17 SER 126 HA 0.00 0.20 0.64 -0.75 4.49 4.58 1uf1A17 SER 126 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 1uf1A17 SER 126 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 1uf1A17 SER 127 H 0.01 0.04 0.10 -0.55 8.46 8.06 1uf1A17 SER 127 HA 0.00 0.18 0.60 -0.75 4.49 4.52 1uf1A17 SER 127 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 1uf1A17 SER 127 HB3 0.00 -0.05 0.09 -0.04 3.93 3.93 1uf1A17 GLY 128 H 0.01 -0.10 -0.29 -0.55 8.43 7.50 1uf1A17 GLY 128 HA2 0.00 0.13 0.01 -0.51 4.01 3.65 1uf1A17 GLY 128 HA3 0.00 0.17 0.35 -0.51 4.01 4.03