============================================================================= 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. HIS 19 0.900 -0.713 1.670 6.700 -99.200 -91.000 PHE 23 1.000 6.093 -2.542 4.731 -99.200 -91.000 TYR 31 0.840 10.540 -5.319 -8.113 -99.200 -91.000 PHE 40 1.000 -2.590 -4.019 -8.949 -99.200 -91.000 HIS 46 0.900 8.821 4.989 -2.382 -99.200 -91.000 PHE 56 1.000 2.000 5.026 5.659 -99.200 -91.000 TYR 71 0.840 -3.939 -8.959 -7.137 -99.200 -91.000 TYR 72 0.840 -6.239 -7.062 2.153 -99.200 -91.000 PHE 80 1.000 11.275 -8.966 0.478 -99.200 -91.000 HIS 87 0.900 -5.823 -1.706 5.941 -99.200 -91.000 TYR 92 0.840 -0.337 8.651 6.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4dA17 GLY 1 HA2 0.05 -0.13 0.19 -0.51 4.01 3.61 1x4dA17 GLY 1 HA3 0.04 0.01 0.10 -0.51 4.01 3.64 1x4dA17 SER 2 H 0.08 -0.10 0.09 -0.55 8.46 7.98 1x4dA17 SER 2 HA 0.11 0.22 0.77 -0.75 4.49 4.83 1x4dA17 SER 2 HB2 0.32 0.02 -0.08 -0.04 3.95 4.17 1x4dA17 SER 2 HB3 0.24 0.05 -0.24 -0.04 3.93 3.95 1x4dA17 SER 3 H 0.09 -0.08 0.10 -0.55 8.46 8.02 1x4dA17 SER 3 HA 0.05 -0.08 0.41 -0.75 4.49 4.11 1x4dA17 SER 3 HB2 0.04 0.17 -0.27 -0.04 3.95 3.84 1x4dA17 SER 3 HB3 0.03 0.08 0.09 -0.04 3.93 4.09 1x4dA17 GLY 4 H 0.04 0.01 0.03 -0.55 8.43 7.96 1x4dA17 GLY 4 HA2 -0.01 0.14 0.32 -0.51 4.01 3.94 1x4dA17 GLY 4 HA3 -0.06 -0.00 0.29 -0.51 4.01 3.73 1x4dA17 SER 5 H -0.13 0.16 0.01 -0.55 8.46 7.95 1x4dA17 SER 5 HA -0.03 0.18 0.85 -0.75 4.49 4.74 1x4dA17 SER 5 HB2 -0.10 -0.04 0.09 -0.04 3.95 3.87 1x4dA17 SER 5 HB3 -0.04 0.05 -0.07 -0.04 3.93 3.83 1x4dA17 SER 6 H -0.01 0.24 -0.05 -0.55 8.46 8.09 1x4dA17 SER 6 HA -0.01 0.05 0.32 -0.75 4.49 4.09 1x4dA17 SER 6 HB2 -0.00 0.01 0.12 -0.04 3.95 4.04 1x4dA17 SER 6 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.90 1x4dA17 GLY 7 H -0.01 0.07 -0.06 -0.55 8.43 7.89 1x4dA17 GLY 7 HA2 -0.00 0.19 0.88 -0.51 4.01 4.57 1x4dA17 GLY 7 HA3 -0.00 -0.00 0.23 -0.51 4.01 3.73 1x4dA17 GLN 8 H -0.00 0.23 0.08 -0.55 8.47 8.23 1x4dA17 GLN 8 HA -0.00 0.17 0.89 -0.75 4.36 4.67 1x4dA17 GLN 8 HB2 0.00 0.02 0.18 -0.04 2.15 2.30 1x4dA17 GLN 8 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 1x4dA17 GLN 8 HG2 -0.00 0.03 0.00 -0.04 2.40 2.39 1x4dA17 GLN 8 HG3 -0.01 0.05 -0.25 -0.04 2.39 2.13 1x4dA17 GLN 8 HE21 -0.03 -0.04 0.01 -0.04 6.97 6.87 1x4dA17 GLN 8 HE22 0.01 -0.00 0.03 -0.04 7.69 7.68 1x4dA17 LYS 9 H 0.00 0.24 -0.06 -0.55 8.42 8.04 1x4dA17 LYS 9 HA 0.00 0.12 0.49 -0.75 4.32 4.18 1x4dA17 LYS 9 HB2 0.00 -0.01 0.04 -0.04 1.87 1.87 1x4dA17 LYS 9 HB3 0.00 0.02 0.14 -0.04 1.79 1.91 1x4dA17 LYS 9 HG2 0.00 0.01 0.06 -0.04 1.46 1.49 1x4dA17 LYS 9 HG3 0.00 0.01 0.01 -0.04 1.46 1.45 1x4dA17 LYS 9 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 1x4dA17 LYS 9 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 1x4dA17 LYS 9 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1x4dA17 LYS 9 HE3 0.00 0.00 -0.08 -0.04 2.99 2.87 1x4dA17 GLY 10 H 0.00 0.38 -0.85 -0.55 8.43 7.42 1x4dA17 GLY 10 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 1x4dA17 GLY 10 HA3 0.01 0.11 0.74 -0.51 4.01 4.35 1x4dA17 ARG 11 H 0.01 0.24 0.20 -0.55 8.46 8.36 1x4dA17 ARG 11 HA 0.01 0.18 0.89 -0.75 4.34 4.67 1x4dA17 ARG 11 HB2 0.01 -0.03 0.04 -0.04 1.90 1.88 1x4dA17 ARG 11 HB3 0.01 0.04 -0.00 -0.04 1.80 1.81 1x4dA17 ARG 11 HG2 0.02 0.02 0.01 -0.04 1.67 1.68 1x4dA17 ARG 11 HG3 0.02 0.14 -0.24 -0.04 1.67 1.55 1x4dA17 ARG 11 HD2 0.01 -0.05 -0.13 -0.04 3.22 3.02 1x4dA17 ARG 11 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 1x4dA17 VAL 12 H 0.01 0.24 0.18 -0.55 8.24 8.13 1x4dA17 VAL 12 HA 0.00 0.19 0.86 -0.75 4.13 4.43 1x4dA17 VAL 12 HB 0.00 -0.02 -0.06 -0.04 2.12 2.00 1x4dA17 VAL 12 HG13 0.00 0.04 -0.09 -0.04 0.97 0.88 1x4dA17 VAL 12 HG23 0.00 0.01 -0.05 -0.04 0.95 0.87 1x4dA17 GLU 13 H 0.00 0.18 0.05 -0.55 8.60 8.29 1x4dA17 GLU 13 HA 0.01 0.23 0.95 -0.75 4.29 4.72 1x4dA17 GLU 13 HB2 0.01 0.04 -0.03 -0.04 2.09 2.06 1x4dA17 GLU 13 HB3 0.00 -0.00 0.17 -0.04 1.99 2.12 1x4dA17 GLU 13 HG2 0.00 -0.01 0.12 -0.04 2.34 2.42 1x4dA17 GLU 13 HG3 0.00 0.01 -0.08 -0.04 2.34 2.23 1x4dA17 THR 14 H 0.00 0.33 -0.05 -0.55 8.28 8.01 1x4dA17 THR 14 HA 0.00 0.10 0.96 -0.75 4.39 4.70 1x4dA17 THR 14 HB 0.00 0.01 -0.02 -0.04 4.32 4.27 1x4dA17 THR 14 HG23 -0.00 -0.00 -0.02 -0.04 1.22 1.16 1x4dA17 ARG 15 H 0.00 0.08 0.11 -0.55 8.46 8.11 1x4dA17 ARG 15 HA 0.00 0.02 0.31 -0.75 4.34 3.92 1x4dA17 ARG 15 HB2 -0.00 0.07 -0.24 -0.04 1.90 1.68 1x4dA17 ARG 15 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.76 1x4dA17 ARG 15 HG2 0.00 -0.01 0.03 -0.04 1.67 1.66 1x4dA17 ARG 15 HG3 0.00 -0.01 0.08 -0.04 1.67 1.71 1x4dA17 ARG 15 HD2 0.00 0.06 -0.02 -0.04 3.22 3.22 1x4dA17 ARG 15 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.09 1x4dA17 ARG 16 H -0.00 0.17 0.04 -0.55 8.46 8.12 1x4dA17 ARG 16 HA -0.01 0.21 0.72 -0.75 4.34 4.50 1x4dA17 ARG 16 HB2 0.00 -0.01 0.15 -0.04 1.90 2.00 1x4dA17 ARG 16 HB3 0.00 -0.08 -0.00 -0.04 1.80 1.68 1x4dA17 ARG 16 HG2 0.01 -0.22 -0.89 -0.04 1.67 0.53 1x4dA17 ARG 16 HG3 0.00 0.31 -0.67 -0.04 1.67 1.26 1x4dA17 ARG 16 HD2 0.00 -0.03 -0.11 -0.04 3.22 3.05 1x4dA17 ARG 16 HD3 0.01 0.26 -0.37 -0.04 3.22 3.08 1x4dA17 VAL 17 H -0.02 0.35 -0.09 -0.55 8.24 7.93 1x4dA17 VAL 17 HA -0.01 0.29 0.77 -0.75 4.13 4.43 1x4dA17 VAL 17 HB -0.11 -0.05 -0.21 -0.04 2.12 1.71 1x4dA17 VAL 17 HG13 -0.27 -0.01 -0.28 -0.04 0.97 0.38 1x4dA17 VAL 17 HG23 -0.05 -0.03 -0.51 -0.04 0.95 0.31 1x4dA17 VAL 18 H 0.01 0.65 0.21 -0.55 8.24 8.57 1x4dA17 VAL 18 HA 0.01 0.29 1.02 -0.75 4.13 4.69 1x4dA17 VAL 18 HB -0.05 -0.00 0.10 -0.04 2.12 2.12 1x4dA17 VAL 18 HG13 -0.04 -0.08 0.16 -0.04 0.97 0.97 1x4dA17 VAL 18 HG23 -0.11 0.04 -0.10 -0.04 0.95 0.74 1x4dA17 HIS 19 H 0.13 0.16 0.16 -0.55 8.41 8.32 1x4dA17 HIS 19 HA 0.10 0.23 0.83 -0.75 4.63 5.05 1x4dA17 HIS 19 HB2 0.25 -0.01 0.03 -0.04 3.26 3.49 1x4dA17 HIS 19 HB3 0.13 -0.09 0.07 -0.04 3.20 3.27 1x4dA17 HIS 19 HD2 0.24 -0.01 -0.14 -0.04 6.97 7.00 1x4dA17 HIS 19 HE1 0.06 -0.02 -0.08 -0.04 7.75 7.67 1x4dA17 ILE 20 H -0.07 0.72 0.45 -0.55 8.25 8.80 1x4dA17 ILE 20 HA -0.37 0.37 1.09 -0.75 4.18 4.51 1x4dA17 ILE 20 HB -0.39 -0.12 0.10 -0.04 1.89 1.44 1x4dA17 ILE 20 HG12 -0.22 0.05 -0.06 -0.04 1.49 1.22 1x4dA17 ILE 20 HG13 -0.19 -0.10 -0.83 -0.04 1.21 0.06 1x4dA17 ILE 20 HG23 -0.17 0.00 0.06 -0.04 0.93 0.78 1x4dA17 ILE 20 HD13 -0.24 -0.03 -0.11 -0.04 0.88 0.46 1x4dA17 MET 21 H -0.24 0.36 0.33 -0.55 8.47 8.37 1x4dA17 MET 21 HA 0.10 0.49 1.12 -0.75 4.52 5.47 1x4dA17 MET 21 HB2 -0.10 -0.01 0.01 -0.04 2.15 2.00 1x4dA17 MET 21 HB3 -0.02 0.01 0.16 -0.04 2.03 2.14 1x4dA17 MET 21 HG2 0.09 0.02 -0.12 -0.04 2.63 2.58 1x4dA17 MET 21 HG3 -0.70 -0.09 -0.72 -0.04 2.56 1.01 1x4dA17 MET 21 HE3 -0.80 -0.05 -0.34 -0.04 2.10 0.87 1x4dA17 ASP 22 H -0.10 0.26 0.24 -0.55 8.40 8.25 1x4dA17 ASP 22 HA -0.07 0.01 0.38 -0.75 4.63 4.19 1x4dA17 ASP 22 HB2 -0.03 -0.11 -0.26 -0.04 2.71 2.27 1x4dA17 ASP 22 HB3 -0.00 0.09 0.39 -0.04 2.70 3.13 1x4dA17 PHE 23 H 0.03 -0.02 -0.69 -0.55 8.34 7.11 1x4dA17 PHE 23 HA 0.02 0.14 0.53 -0.75 4.62 4.55 1x4dA17 PHE 23 HB2 0.01 0.01 -0.06 -0.04 3.15 3.07 1x4dA17 PHE 23 HB3 -0.06 0.02 -0.09 -0.04 3.06 2.90 1x4dA17 PHE 23 HD2 -0.03 0.11 -0.40 -0.04 7.28 6.92 1x4dA17 PHE 23 HE2 -0.06 -0.02 -0.15 -0.04 7.38 7.10 1x4dA17 PHE 23 HZ -0.07 -0.01 -0.39 -0.04 7.32 6.81 1x4dA17 GLN 24 H 0.23 0.14 0.08 -0.55 8.47 8.37 1x4dA17 GLN 24 HA -0.07 0.17 0.66 -0.75 4.36 4.36 1x4dA17 GLN 24 HB2 0.08 0.03 0.03 -0.04 2.15 2.25 1x4dA17 GLN 24 HB3 -0.04 -0.09 0.17 -0.04 2.02 2.02 1x4dA17 GLN 24 HG2 0.02 0.10 -0.05 -0.04 2.40 2.42 1x4dA17 GLN 24 HG3 -0.02 0.02 0.01 -0.04 2.39 2.36 1x4dA17 GLN 24 HE21 -0.06 -0.01 -0.01 -0.04 6.97 6.84 1x4dA17 GLN 24 HE22 -0.06 -0.02 0.04 -0.04 7.69 7.61 1x4dA17 ARG 25 H -0.01 0.20 0.14 -0.55 8.46 8.24 1x4dA17 ARG 25 HA 0.36 0.14 0.84 -0.75 4.34 4.93 1x4dA17 ARG 25 HB2 0.03 0.06 0.01 -0.04 1.90 1.95 1x4dA17 ARG 25 HB3 0.12 -0.17 0.08 -0.04 1.80 1.79 1x4dA17 ARG 25 HG2 0.19 0.13 -0.46 -0.04 1.67 1.49 1x4dA17 ARG 25 HG3 0.02 0.07 -0.14 -0.04 1.67 1.57 1x4dA17 ARG 25 HD2 0.12 -0.13 -0.03 -0.04 3.22 3.14 1x4dA17 ARG 25 HD3 0.17 0.06 -0.11 -0.04 3.22 3.29 1x4dA17 GLY 26 H 0.24 -0.01 0.02 -0.55 8.43 8.14 1x4dA17 GLY 26 HA2 -0.11 0.17 0.40 -0.51 4.01 3.96 1x4dA17 GLY 26 HA3 -0.34 0.14 0.36 -0.51 4.01 3.66 1x4dA17 LYS 27 H 0.09 0.17 0.09 -0.55 8.42 8.21 1x4dA17 LYS 27 HA 0.07 0.09 0.44 -0.75 4.32 4.17 1x4dA17 LYS 27 HB2 0.04 0.01 -0.20 -0.04 1.87 1.69 1x4dA17 LYS 27 HB3 0.08 0.11 0.40 -0.04 1.79 2.34 1x4dA17 LYS 27 HG2 0.05 -0.00 -0.09 -0.04 1.46 1.38 1x4dA17 LYS 27 HG3 0.04 -0.00 0.04 -0.04 1.46 1.50 1x4dA17 LYS 27 HD2 0.03 0.03 -0.01 -0.04 1.69 1.69 1x4dA17 LYS 27 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 1x4dA17 LYS 27 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1x4dA17 LYS 27 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1x4dA17 ASN 28 H 0.17 0.75 0.22 -0.55 8.53 9.12 1x4dA17 ASN 28 HA 0.09 0.15 0.61 -0.75 4.76 4.85 1x4dA17 ASN 28 HB2 0.09 0.10 0.12 -0.04 2.88 3.15 1x4dA17 ASN 28 HB3 -0.01 -0.03 0.18 -0.04 2.79 2.89 1x4dA17 ASN 28 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 1x4dA17 ASN 28 HD22 0.00 0.04 -0.03 -0.04 7.74 7.71 1x4dA17 LEU 29 H 0.21 0.13 -1.02 -0.55 8.37 7.14 1x4dA17 LEU 29 HA 0.04 0.15 0.32 -0.75 4.35 4.11 1x4dA17 LEU 29 HB2 0.45 -0.28 0.06 -0.04 1.64 1.83 1x4dA17 LEU 29 HB3 0.21 0.01 0.05 -0.04 1.64 1.87 1x4dA17 LEU 29 HG 0.39 0.21 0.04 -0.04 1.64 2.24 1x4dA17 LEU 29 HD13 0.14 -0.02 -0.32 -0.04 0.93 0.69 1x4dA17 LEU 29 HD23 0.16 -0.02 -0.08 -0.04 0.89 0.92 1x4dA17 ARG 30 H 0.12 0.20 -0.09 -0.55 8.46 8.14 1x4dA17 ARG 30 HA 0.06 0.07 0.25 -0.75 4.34 3.96 1x4dA17 ARG 30 HB2 0.14 0.05 0.07 -0.04 1.90 2.12 1x4dA17 ARG 30 HB3 0.09 0.02 -0.01 -0.04 1.80 1.86 1x4dA17 ARG 30 HG2 -0.09 -0.03 -0.12 -0.04 1.67 1.39 1x4dA17 ARG 30 HG3 0.25 0.01 -0.02 -0.04 1.67 1.87 1x4dA17 ARG 30 HD2 -0.10 0.02 -0.08 -0.04 3.22 3.02 1x4dA17 ARG 30 HD3 0.08 0.03 -0.04 -0.04 3.22 3.25 1x4dA17 TYR 31 H 0.13 0.11 -0.95 -0.55 8.29 7.04 1x4dA17 TYR 31 HA -0.07 0.06 0.51 -0.75 4.56 4.31 1x4dA17 TYR 31 HB2 -0.03 -0.03 0.02 -0.04 3.06 2.98 1x4dA17 TYR 31 HB3 -0.04 0.26 0.10 -0.04 2.98 3.26 1x4dA17 TYR 31 HD2 -0.07 0.02 -0.11 -0.04 7.15 6.95 1x4dA17 TYR 31 HE2 -0.04 0.02 -0.05 -0.04 6.85 6.74 1x4dA17 GLN 32 H 0.00 0.39 0.09 -0.55 8.47 8.40 1x4dA17 GLN 32 HA -0.23 0.06 0.40 -0.75 4.36 3.84 1x4dA17 GLN 32 HB2 -0.34 0.05 0.06 -0.04 2.15 1.88 1x4dA17 GLN 32 HB3 -0.39 -0.06 0.06 -0.04 2.02 1.59 1x4dA17 GLN 32 HG2 -0.09 0.04 0.08 -0.04 2.40 2.38 1x4dA17 GLN 32 HG3 -0.88 -0.10 -0.05 -0.04 2.39 1.32 1x4dA17 GLN 32 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.89 1x4dA17 GLN 32 HE22 -0.07 0.02 -0.01 -0.04 7.69 7.59 1x4dA17 LEU 33 H -0.15 0.35 -0.48 -0.55 8.37 7.54 1x4dA17 LEU 33 HA -0.21 0.17 0.54 -0.75 4.35 4.11 1x4dA17 LEU 33 HB2 -0.15 0.04 -0.04 -0.04 1.64 1.45 1x4dA17 LEU 33 HB3 -0.24 -0.01 -0.12 -0.04 1.64 1.24 1x4dA17 LEU 33 HG -0.23 -0.00 -0.21 -0.04 1.64 1.15 1x4dA17 LEU 33 HD13 -0.56 -0.00 -0.16 -0.04 0.93 0.16 1x4dA17 LEU 33 HD23 -0.58 0.02 -0.13 -0.04 0.89 0.15 1x4dA17 LEU 34 H -0.18 0.39 -0.11 -0.55 8.37 7.92 1x4dA17 LEU 34 HA -0.14 0.05 0.45 -0.75 4.35 3.96 1x4dA17 LEU 34 HB2 -0.19 0.08 0.16 -0.04 1.64 1.65 1x4dA17 LEU 34 HB3 -0.15 -0.05 0.04 -0.04 1.64 1.45 1x4dA17 LEU 34 HG -0.19 0.14 0.09 -0.04 1.64 1.64 1x4dA17 LEU 34 HD13 -0.27 -0.03 -0.07 -0.04 0.93 0.52 1x4dA17 LEU 34 HD23 -0.21 -0.03 -0.06 -0.04 0.89 0.55 1x4dA17 GLN 35 H -0.35 0.51 -0.30 -0.55 8.47 7.78 1x4dA17 GLN 35 HA -0.24 0.02 0.45 -0.75 4.36 3.83 1x4dA17 GLN 35 HB2 -0.37 -0.04 0.09 -0.04 2.15 1.78 1x4dA17 GLN 35 HB3 -0.99 0.19 0.11 -0.04 2.02 1.28 1x4dA17 GLN 35 HG2 -0.32 -0.10 0.03 -0.04 2.40 1.98 1x4dA17 GLN 35 HG3 -0.21 0.13 -0.25 -0.04 2.39 2.02 1x4dA17 GLN 35 HE21 -0.10 -0.04 -0.02 -0.04 6.97 6.76 1x4dA17 GLN 35 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.61 1x4dA17 LEU 36 H -0.14 0.21 -0.82 -0.55 8.37 7.07 1x4dA17 LEU 36 HA 0.05 0.16 0.54 -0.75 4.35 4.34 1x4dA17 LEU 36 HB2 -0.14 0.13 -0.01 -0.04 1.64 1.58 1x4dA17 LEU 36 HB3 -0.10 -0.00 0.03 -0.04 1.64 1.52 1x4dA17 LEU 36 HG -0.12 0.18 0.01 -0.04 1.64 1.67 1x4dA17 LEU 36 HD13 -0.12 -0.02 -0.04 -0.04 0.93 0.71 1x4dA17 LEU 36 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.72 1x4dA17 VAL 37 H -0.05 0.16 -0.37 -0.55 8.24 7.43 1x4dA17 VAL 37 HA -0.04 0.22 0.75 -0.75 4.13 4.30 1x4dA17 VAL 37 HB -0.04 -0.08 -0.09 -0.04 2.12 1.86 1x4dA17 VAL 37 HG13 -0.16 0.01 -0.24 -0.04 0.97 0.54 1x4dA17 VAL 37 HG23 -0.05 0.00 -0.19 -0.04 0.95 0.67 1x4dA17 GLU 38 H -0.00 0.30 0.04 -0.55 8.60 8.39 1x4dA17 GLU 38 HA -0.01 -0.01 0.35 -0.75 4.29 3.87 1x4dA17 GLU 38 HB2 -0.09 0.05 0.21 -0.04 2.09 2.22 1x4dA17 GLU 38 HB3 -0.05 0.02 0.01 -0.04 1.99 1.93 1x4dA17 GLU 38 HG2 -0.05 -0.07 0.03 -0.04 2.34 2.21 1x4dA17 GLU 38 HG3 -0.10 -0.06 -0.13 -0.04 2.34 2.01 1x4dA17 PRO 39 HA -0.11 0.07 0.36 -0.51 4.44 4.25 1x4dA17 PRO 39 HB2 -0.38 0.04 -0.01 -0.04 2.28 1.88 1x4dA17 PRO 39 HB3 -0.15 -0.02 0.06 -0.04 2.02 1.87 1x4dA17 PRO 39 HG2 -0.19 0.08 -0.22 -0.04 2.03 1.66 1x4dA17 PRO 39 HG3 -0.09 0.07 0.00 -0.04 2.03 1.97 1x4dA17 PRO 39 HD2 0.11 -0.03 -0.31 -0.04 3.68 3.41 1x4dA17 PRO 39 HD3 -0.04 0.07 0.10 -0.04 3.65 3.73 1x4dA17 PHE 40 H 0.18 0.17 -1.28 -0.55 8.34 6.86 1x4dA17 PHE 40 HA -0.07 0.15 0.70 -0.75 4.62 4.65 1x4dA17 PHE 40 HB2 -0.06 0.05 -0.03 -0.04 3.15 3.07 1x4dA17 PHE 40 HB3 -0.05 -0.06 0.05 -0.04 3.06 2.96 1x4dA17 PHE 40 HD2 -0.09 -0.16 -0.42 -0.04 7.28 6.57 1x4dA17 PHE 40 HE2 -0.21 -0.01 -0.11 -0.04 7.38 7.01 1x4dA17 PHE 40 HZ -1.00 -0.03 -0.04 -0.04 7.32 6.21 1x4dA17 GLY 41 H 0.04 0.54 -0.11 -0.55 8.43 8.36 1x4dA17 GLY 41 HA2 0.01 0.01 0.25 -0.51 4.01 3.77 1x4dA17 GLY 41 HA3 0.04 -0.09 0.57 -0.51 4.01 4.01 1x4dA17 VAL 42 H 0.01 0.01 0.20 -0.55 8.24 7.91 1x4dA17 VAL 42 HA -0.00 0.26 0.97 -0.75 4.13 4.60 1x4dA17 VAL 42 HB -0.00 0.08 0.03 -0.04 2.12 2.19 1x4dA17 VAL 42 HG13 0.00 -0.04 0.09 -0.04 0.97 0.98 1x4dA17 VAL 42 HG23 0.00 -0.02 -0.16 -0.04 0.95 0.73 1x4dA17 ILE 43 H -0.01 0.20 0.14 -0.55 8.25 8.03 1x4dA17 ILE 43 HA -0.01 0.08 0.67 -0.75 4.18 4.17 1x4dA17 ILE 43 HB -0.03 0.03 0.08 -0.04 1.89 1.93 1x4dA17 ILE 43 HG12 -0.03 0.00 0.02 -0.04 1.49 1.45 1x4dA17 ILE 43 HG13 -0.06 0.01 -0.01 -0.04 1.21 1.11 1x4dA17 ILE 43 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.68 1x4dA17 ILE 43 HD13 -0.05 0.02 -0.21 -0.04 0.88 0.60 1x4dA17 SER 44 H 0.01 0.46 0.34 -0.55 8.46 8.73 1x4dA17 SER 44 HA 0.02 0.15 0.80 -0.75 4.49 4.70 1x4dA17 SER 44 HB2 0.02 0.02 -0.28 -0.04 3.95 3.67 1x4dA17 SER 44 HB3 0.02 0.02 -0.13 -0.04 3.93 3.80 1x4dA17 ASN 45 H 0.05 0.41 0.25 -0.55 8.53 8.69 1x4dA17 ASN 45 HA 0.11 0.04 0.48 -0.75 4.76 4.64 1x4dA17 ASN 45 HB2 0.05 0.01 -0.31 -0.04 2.88 2.59 1x4dA17 ASN 45 HB3 0.06 -0.05 -0.03 -0.04 2.79 2.74 1x4dA17 ASN 45 HD21 0.04 0.27 0.12 -0.04 7.03 7.42 1x4dA17 ASN 45 HD22 0.04 -0.09 0.11 -0.04 7.74 7.76 1x4dA17 HIS 46 H 0.37 0.20 0.17 -0.55 8.41 8.61 1x4dA17 HIS 46 HA 0.04 0.23 1.19 -0.75 4.63 5.34 1x4dA17 HIS 46 HB2 -0.01 0.04 0.03 -0.04 3.26 3.28 1x4dA17 HIS 46 HB3 -0.01 -0.05 -0.02 -0.04 3.20 3.08 1x4dA17 HIS 46 HD2 -0.03 0.01 -0.14 -0.04 6.97 6.76 1x4dA17 HIS 46 HE1 0.02 0.03 -0.01 -0.04 7.75 7.74 1x4dA17 LEU 47 H 0.06 0.66 0.32 -0.55 8.37 8.85 1x4dA17 LEU 47 HA -0.18 0.13 0.89 -0.75 4.35 4.43 1x4dA17 LEU 47 HB2 0.08 0.02 -0.13 -0.04 1.64 1.57 1x4dA17 LEU 47 HB3 0.30 0.01 0.12 -0.04 1.64 2.03 1x4dA17 LEU 47 HG 0.06 0.02 -0.02 -0.04 1.64 1.66 1x4dA17 LEU 47 HD13 0.12 -0.00 -0.06 -0.04 0.93 0.94 1x4dA17 LEU 47 HD23 0.30 -0.03 -0.35 -0.04 0.89 0.76 1x4dA17 ILE 48 H -0.11 0.23 0.13 -0.55 8.25 7.94 1x4dA17 ILE 48 HA 0.03 0.21 1.07 -0.75 4.18 4.74 1x4dA17 ILE 48 HB 0.04 -0.01 0.05 -0.04 1.89 1.92 1x4dA17 ILE 48 HG12 -0.01 0.05 -0.38 -0.04 1.49 1.11 1x4dA17 ILE 48 HG13 -0.23 -0.03 -0.17 -0.04 1.21 0.73 1x4dA17 ILE 48 HG23 0.16 0.02 -0.08 -0.04 0.93 0.99 1x4dA17 ILE 48 HD13 0.18 0.00 -0.08 -0.04 0.88 0.95 1x4dA17 LEU 49 H 0.09 0.48 0.26 -0.55 8.37 8.66 1x4dA17 LEU 49 HA 0.06 0.09 0.81 -0.75 4.35 4.55 1x4dA17 LEU 49 HB2 0.08 0.02 0.14 -0.04 1.64 1.84 1x4dA17 LEU 49 HB3 0.07 -0.11 0.15 -0.04 1.64 1.71 1x4dA17 LEU 49 HG 0.17 0.03 0.03 -0.04 1.64 1.84 1x4dA17 LEU 49 HD13 0.24 -0.01 0.00 -0.04 0.93 1.13 1x4dA17 LEU 49 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.90 1x4dA17 ASN 50 H 0.04 0.12 0.23 -0.55 8.53 8.37 1x4dA17 ASN 50 HA 0.03 0.21 0.69 -0.75 4.76 4.94 1x4dA17 ASN 50 HB2 0.02 -0.00 0.05 -0.04 2.88 2.91 1x4dA17 ASN 50 HB3 0.02 0.02 0.10 -0.04 2.79 2.89 1x4dA17 ASN 50 HD21 0.02 -0.01 0.08 -0.04 7.03 7.08 1x4dA17 ASN 50 HD22 0.03 0.03 0.05 -0.04 7.74 7.81 1x4dA17 LYS 51 H 0.02 -0.05 0.02 -0.55 8.42 7.85 1x4dA17 LYS 51 HA 0.00 0.10 0.45 -0.75 4.32 4.12 1x4dA17 LYS 51 HB2 0.02 -0.07 0.13 -0.04 1.87 1.91 1x4dA17 LYS 51 HB3 0.01 0.06 -0.04 -0.04 1.79 1.79 1x4dA17 LYS 51 HG2 0.01 -0.03 0.04 -0.04 1.46 1.45 1x4dA17 LYS 51 HG3 0.01 0.00 0.05 -0.04 1.46 1.48 1x4dA17 LYS 51 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1x4dA17 LYS 51 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 1x4dA17 LYS 51 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 1x4dA17 LYS 51 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1x4dA17 ILE 52 H 0.01 0.04 -0.20 -0.55 8.25 7.54 1x4dA17 ILE 52 HA -0.04 0.24 0.66 -0.75 4.18 4.28 1x4dA17 ILE 52 HB -0.02 -0.04 0.10 -0.04 1.89 1.88 1x4dA17 ILE 52 HG12 -0.00 -0.06 -0.40 -0.04 1.49 0.98 1x4dA17 ILE 52 HG13 0.05 0.10 -0.12 -0.04 1.21 1.20 1x4dA17 ILE 52 HG23 0.01 -0.01 -0.31 -0.04 0.93 0.58 1x4dA17 ILE 52 HD13 0.06 -0.02 -0.06 -0.04 0.88 0.82 1x4dA17 ASN 53 H -0.12 0.15 0.05 -0.55 8.53 8.06 1x4dA17 ASN 53 HA -0.55 0.23 0.66 -0.75 4.76 4.36 1x4dA17 ASN 53 HB2 -0.29 -0.14 0.22 -0.04 2.88 2.63 1x4dA17 ASN 53 HB3 -0.87 0.21 0.20 -0.04 2.79 2.30 1x4dA17 ASN 53 HD21 -0.20 -0.06 -0.12 -0.04 7.03 6.61 1x4dA17 ASN 53 HD22 -0.14 -0.03 -0.07 -0.04 7.74 7.46 1x4dA17 GLU 54 H -0.02 0.37 -0.46 -0.55 8.60 7.95 1x4dA17 GLU 54 HA 0.18 0.30 1.09 -0.75 4.29 5.09 1x4dA17 GLU 54 HB2 0.10 -0.08 0.03 -0.04 2.09 2.10 1x4dA17 GLU 54 HB3 0.09 0.03 -0.05 -0.04 1.99 2.03 1x4dA17 GLU 54 HG2 0.26 0.06 -0.08 -0.04 2.34 2.54 1x4dA17 GLU 54 HG3 0.10 -0.10 -0.22 -0.04 2.34 2.08 1x4dA17 ALA 55 H 0.02 0.61 0.37 -0.55 8.40 8.85 1x4dA17 ALA 55 HA -0.34 0.23 1.10 -0.75 4.34 4.58 1x4dA17 ALA 55 HB3 -0.39 -0.01 0.02 -0.04 1.41 0.99 1x4dA17 PHE 56 H -0.06 0.66 0.35 -0.55 8.34 8.74 1x4dA17 PHE 56 HA -0.00 0.39 0.85 -0.75 4.62 5.10 1x4dA17 PHE 56 HB2 0.00 -0.06 -0.03 -0.04 3.15 3.02 1x4dA17 PHE 56 HB3 -0.13 -0.01 -0.17 -0.04 3.06 2.71 1x4dA17 PHE 56 HD2 -0.01 -0.03 -0.08 -0.04 7.28 7.11 1x4dA17 PHE 56 HE2 -0.54 0.01 -0.12 -0.04 7.38 6.68 1x4dA17 PHE 56 HZ 0.06 0.05 -0.12 -0.04 7.32 7.27 1x4dA17 ILE 57 H 0.05 0.55 0.24 -0.55 8.25 8.54 1x4dA17 ILE 57 HA 0.11 0.08 1.05 -0.75 4.18 4.66 1x4dA17 ILE 57 HB -0.03 0.06 0.08 -0.04 1.89 1.96 1x4dA17 ILE 57 HG12 0.05 -0.04 -0.11 -0.04 1.49 1.35 1x4dA17 ILE 57 HG13 -0.00 -0.07 -0.29 -0.04 1.21 0.81 1x4dA17 ILE 57 HG23 -0.00 -0.02 -0.23 -0.04 0.93 0.63 1x4dA17 ILE 57 HD13 -0.11 -0.00 -0.26 -0.04 0.88 0.47 1x4dA17 GLU 58 H 0.07 0.50 0.27 -0.55 8.60 8.90 1x4dA17 GLU 58 HA 0.02 0.37 1.07 -0.75 4.29 4.99 1x4dA17 GLU 58 HB2 0.04 -0.06 0.09 -0.04 2.09 2.12 1x4dA17 GLU 58 HB3 0.04 -0.11 0.32 -0.04 1.99 2.20 1x4dA17 GLU 58 HG2 0.02 -0.06 -0.03 -0.04 2.34 2.23 1x4dA17 GLU 58 HG3 0.01 0.17 0.17 -0.04 2.34 2.65 1x4dA17 MET 59 H 0.01 0.20 0.11 -0.55 8.47 8.23 1x4dA17 MET 59 HA 0.01 0.21 0.81 -0.75 4.52 4.79 1x4dA17 MET 59 HB2 0.01 -0.04 -0.03 -0.04 2.15 2.04 1x4dA17 MET 59 HB3 0.01 -0.01 0.17 -0.04 2.03 2.16 1x4dA17 MET 59 HG2 -0.01 0.02 -0.10 -0.04 2.63 2.50 1x4dA17 MET 59 HG3 -0.00 -0.07 -0.06 -0.04 2.56 2.39 1x4dA17 MET 59 HE3 0.03 0.03 -0.27 -0.04 2.10 1.85 1x4dA17 ALA 60 H 0.01 0.34 0.20 -0.55 8.40 8.41 1x4dA17 ALA 60 HA 0.01 0.14 0.46 -0.75 4.34 4.20 1x4dA17 ALA 60 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1x4dA17 THR 61 H 0.01 0.06 -0.09 -0.55 8.28 7.71 1x4dA17 THR 61 HA 0.01 0.24 0.79 -0.75 4.39 4.67 1x4dA17 THR 61 HB 0.01 -0.01 0.06 -0.04 4.32 4.34 1x4dA17 THR 61 HG23 0.01 0.06 -0.30 -0.04 1.22 0.94 1x4dA17 THR 62 H 0.01 0.28 0.03 -0.55 8.28 8.05 1x4dA17 THR 62 HA 0.01 0.04 0.31 -0.75 4.39 3.99 1x4dA17 THR 62 HB 0.00 0.29 -0.00 -0.04 4.32 4.57 1x4dA17 THR 62 HG23 0.01 -0.03 -0.02 -0.04 1.22 1.13 1x4dA17 GLU 63 H 0.01 -0.03 -0.76 -0.55 8.60 7.28 1x4dA17 GLU 63 HA 0.02 0.09 0.34 -0.75 4.29 4.00 1x4dA17 GLU 63 HB2 0.01 -0.06 0.02 -0.04 2.09 2.02 1x4dA17 GLU 63 HB3 0.02 0.09 -0.01 -0.04 1.99 2.05 1x4dA17 GLU 63 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 1x4dA17 GLU 63 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26 1x4dA17 ASP 64 H 0.02 0.48 -0.10 -0.55 8.40 8.26 1x4dA17 ASP 64 HA 0.07 0.33 0.59 -0.75 4.63 4.86 1x4dA17 ASP 64 HB2 0.02 -0.18 0.14 -0.04 2.71 2.65 1x4dA17 ASP 64 HB3 0.06 0.16 -0.15 -0.04 2.70 2.73 1x4dA17 ALA 65 H 0.01 0.14 -0.01 -0.55 8.40 7.99 1x4dA17 ALA 65 HA -0.04 0.05 0.31 -0.75 4.34 3.90 1x4dA17 ALA 65 HB3 -0.01 0.01 0.04 -0.04 1.41 1.42 1x4dA17 GLN 66 H 0.01 0.49 -0.20 -0.55 8.47 8.22 1x4dA17 GLN 66 HA 0.01 -0.01 0.38 -0.75 4.36 3.99 1x4dA17 GLN 66 HB2 0.02 0.12 0.09 -0.04 2.15 2.34 1x4dA17 GLN 66 HB3 0.03 -0.04 0.02 -0.04 2.02 1.99 1x4dA17 GLN 66 HG2 0.01 -0.04 0.11 -0.04 2.40 2.43 1x4dA17 GLN 66 HG3 0.01 0.15 0.13 -0.04 2.39 2.64 1x4dA17 GLN 66 HE21 0.01 -0.08 0.01 -0.04 6.97 6.88 1x4dA17 GLN 66 HE22 0.01 -0.05 -0.04 -0.04 7.69 7.57 1x4dA17 ALA 67 H 0.04 0.34 -0.42 -0.55 8.40 7.81 1x4dA17 ALA 67 HA 0.10 -0.02 0.49 -0.75 4.34 4.15 1x4dA17 ALA 67 HB3 0.19 0.03 0.20 -0.04 1.41 1.79 1x4dA17 ALA 68 H -0.07 0.55 -0.02 -0.55 8.40 8.31 1x4dA17 ALA 68 HA -1.20 0.08 0.40 -0.75 4.34 2.87 1x4dA17 ALA 68 HB3 -0.43 0.01 0.06 -0.04 1.41 1.00 1x4dA17 VAL 69 H -0.06 0.49 -0.25 -0.55 8.24 7.87 1x4dA17 VAL 69 HA 0.01 0.05 0.42 -0.75 4.13 3.85 1x4dA17 VAL 69 HB 0.03 0.15 0.11 -0.04 2.12 2.36 1x4dA17 VAL 69 HG13 0.09 0.00 -0.10 -0.04 0.97 0.92 1x4dA17 VAL 69 HG23 -0.02 -0.04 -0.24 -0.04 0.95 0.62 1x4dA17 ASP 70 H 0.06 0.51 -0.11 -0.55 8.40 8.30 1x4dA17 ASP 70 HA 0.08 -0.02 0.40 -0.75 4.63 4.34 1x4dA17 ASP 70 HB2 0.08 0.17 0.23 -0.04 2.71 3.14 1x4dA17 ASP 70 HB3 0.12 0.05 0.03 -0.04 2.70 2.85 1x4dA17 TYR 71 H 0.16 0.25 -1.04 -0.55 8.29 7.10 1x4dA17 TYR 71 HA 0.08 0.05 0.66 -0.75 4.56 4.59 1x4dA17 TYR 71 HB2 0.19 0.04 0.07 -0.04 3.06 3.32 1x4dA17 TYR 71 HB3 -0.05 0.20 0.09 -0.04 2.98 3.18 1x4dA17 TYR 71 HD2 0.10 0.02 -0.01 -0.04 7.15 7.22 1x4dA17 TYR 71 HE2 0.09 -0.03 -0.04 -0.04 6.85 6.83 1x4dA17 TYR 72 H 0.17 0.44 0.02 -0.55 8.29 8.36 1x4dA17 TYR 72 HA -0.14 0.35 0.73 -0.75 4.56 4.75 1x4dA17 TYR 72 HB2 -0.08 -0.07 0.16 -0.04 3.06 3.03 1x4dA17 TYR 72 HB3 -0.05 0.12 0.27 -0.04 2.98 3.28 1x4dA17 TYR 72 HD2 -0.04 0.00 0.07 -0.04 7.15 7.14 1x4dA17 TYR 72 HE2 0.00 0.02 0.08 -0.04 6.85 6.92 1x4dA17 THR 73 H 0.02 0.26 -0.14 -0.55 8.28 7.88 1x4dA17 THR 73 HA -0.38 0.08 0.51 -0.75 4.39 3.85 1x4dA17 THR 73 HB 0.04 -0.02 0.07 -0.04 4.32 4.37 1x4dA17 THR 73 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.18 1x4dA17 THR 74 H -0.09 0.07 -0.46 -0.55 8.28 7.25 1x4dA17 THR 74 HA -0.08 0.14 0.85 -0.75 4.39 4.54 1x4dA17 THR 74 HB -0.01 -0.07 0.06 -0.04 4.32 4.25 1x4dA17 THR 74 HG23 0.02 -0.01 0.00 -0.04 1.22 1.19 1x4dA17 THR 75 H -0.24 0.38 0.00 -0.55 8.28 7.87 1x4dA17 THR 75 HA -0.19 0.15 0.94 -0.75 4.39 4.54 1x4dA17 THR 75 HB -1.14 0.10 0.12 -0.04 4.32 3.36 1x4dA17 THR 75 HG23 -0.28 -0.00 -0.09 -0.04 1.22 0.81 1x4dA17 PRO 76 HA -0.10 0.09 0.47 -0.51 4.44 4.39 1x4dA17 PRO 76 HB2 -0.04 -0.03 -0.04 -0.04 2.28 2.13 1x4dA17 PRO 76 HB3 -0.07 0.04 0.07 -0.04 2.02 2.03 1x4dA17 PRO 76 HG2 -0.06 -0.02 0.14 -0.04 2.03 2.06 1x4dA17 PRO 76 HG3 -0.06 0.02 0.09 -0.04 2.03 2.04 1x4dA17 PRO 76 HD2 -0.13 0.06 0.23 -0.04 3.68 3.81 1x4dA17 PRO 76 HD3 -0.11 0.19 0.16 -0.04 3.65 3.85 1x4dA17 ALA 77 H 0.04 0.20 0.20 -0.55 8.40 8.30 1x4dA17 ALA 77 HA 0.01 0.14 0.59 -0.75 4.34 4.33 1x4dA17 ALA 77 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 1x4dA17 LEU 78 H 0.02 0.33 0.04 -0.55 8.37 8.22 1x4dA17 LEU 78 HA 0.04 0.14 0.31 -0.75 4.35 4.08 1x4dA17 LEU 78 HB2 0.03 -0.01 0.03 -0.04 1.64 1.66 1x4dA17 LEU 78 HB3 0.04 -0.04 -0.45 -0.04 1.64 1.15 1x4dA17 LEU 78 HG 0.01 0.09 -0.19 -0.04 1.64 1.50 1x4dA17 LEU 78 HD13 0.02 0.02 -0.07 -0.04 0.93 0.85 1x4dA17 LEU 78 HD23 0.02 -0.03 -0.32 -0.04 0.89 0.51 1x4dA17 VAL 79 H 0.05 0.66 0.26 -0.55 8.24 8.66 1x4dA17 VAL 79 HA -0.02 0.11 0.72 -0.75 4.13 4.19 1x4dA17 VAL 79 HB 0.10 0.07 0.09 -0.04 2.12 2.34 1x4dA17 VAL 79 HG13 0.03 -0.04 -0.18 -0.04 0.97 0.73 1x4dA17 VAL 79 HG23 -0.03 0.03 -0.16 -0.04 0.95 0.75 1x4dA17 PHE 80 H -0.06 0.23 0.12 -0.55 8.34 8.08 1x4dA17 PHE 80 HA 0.05 0.02 0.29 -0.75 4.62 4.23 1x4dA17 PHE 80 HB2 0.05 0.13 -0.47 -0.04 3.15 2.83 1x4dA17 PHE 80 HB3 0.04 0.03 0.12 -0.04 3.06 3.20 1x4dA17 PHE 80 HD2 0.07 0.05 -0.17 -0.04 7.28 7.19 1x4dA17 PHE 80 HE2 0.07 -0.05 -0.18 -0.04 7.38 7.17 1x4dA17 PHE 80 HZ 0.06 -0.16 -0.28 -0.04 7.32 6.90 1x4dA17 GLY 81 H 0.11 0.08 -1.11 -0.55 8.43 6.96 1x4dA17 GLY 81 HA2 0.07 0.00 0.16 -0.51 4.01 3.73 1x4dA17 GLY 81 HA3 0.09 0.20 0.79 -0.51 4.01 4.59 1x4dA17 LYS 82 H 0.12 0.45 -0.27 -0.55 8.42 8.17 1x4dA17 LYS 82 HA 0.04 0.20 0.91 -0.75 4.32 4.72 1x4dA17 LYS 82 HB2 0.04 0.10 0.06 -0.04 1.87 2.03 1x4dA17 LYS 82 HB3 0.04 -0.05 -0.04 -0.04 1.79 1.71 1x4dA17 LYS 82 HG2 0.11 0.17 0.14 -0.04 1.46 1.84 1x4dA17 LYS 82 HG3 0.06 0.01 0.01 -0.04 1.46 1.51 1x4dA17 LYS 82 HD2 0.05 -0.02 -0.08 -0.04 1.69 1.60 1x4dA17 LYS 82 HD3 0.13 -0.03 -0.22 -0.04 1.68 1.52 1x4dA17 LYS 82 HE2 0.21 -0.04 -0.03 -0.04 2.99 3.09 1x4dA17 LYS 82 HE3 0.06 -0.02 0.01 -0.04 2.99 3.00 1x4dA17 PRO 83 HA 0.04 0.12 0.39 -0.51 4.44 4.47 1x4dA17 PRO 83 HB2 0.04 0.08 -0.02 -0.04 2.28 2.34 1x4dA17 PRO 83 HB3 0.02 0.00 0.02 -0.04 2.02 2.03 1x4dA17 PRO 83 HG2 0.02 0.02 0.08 -0.04 2.03 2.12 1x4dA17 PRO 83 HG3 0.02 0.03 0.07 -0.04 2.03 2.10 1x4dA17 PRO 83 HD2 0.03 0.07 0.24 -0.04 3.68 3.98 1x4dA17 PRO 83 HD3 0.03 0.17 0.18 -0.04 3.65 3.98 1x4dA17 VAL 84 H 0.04 0.33 0.27 -0.55 8.24 8.34 1x4dA17 VAL 84 HA 0.01 0.17 0.81 -0.75 4.13 4.37 1x4dA17 VAL 84 HB 0.03 0.10 0.20 -0.04 2.12 2.40 1x4dA17 VAL 84 HG13 0.10 0.03 -0.26 -0.04 0.97 0.79 1x4dA17 VAL 84 HG23 -0.03 0.02 -0.11 -0.04 0.95 0.78 1x4dA17 ARG 85 H -0.10 0.59 0.36 -0.55 8.46 8.75 1x4dA17 ARG 85 HA -0.37 0.21 1.01 -0.75 4.34 4.44 1x4dA17 ARG 85 HB2 -0.23 -0.06 0.13 -0.04 1.90 1.69 1x4dA17 ARG 85 HB3 -0.58 -0.00 -0.03 -0.04 1.80 1.14 1x4dA17 ARG 85 HG2 -0.09 0.08 -0.00 -0.04 1.67 1.61 1x4dA17 ARG 85 HG3 -0.06 0.02 -0.19 -0.04 1.67 1.41 1x4dA17 ARG 85 HD2 -0.06 -0.06 -0.07 -0.04 3.22 2.99 1x4dA17 ARG 85 HD3 0.06 0.02 -0.05 -0.04 3.22 3.21 1x4dA17 VAL 86 H -1.29 0.23 0.19 -0.55 8.24 6.83 1x4dA17 VAL 86 HA -0.45 0.27 1.05 -0.75 4.13 4.25 1x4dA17 VAL 86 HB -0.53 -0.01 0.16 -0.04 2.12 1.70 1x4dA17 VAL 86 HG13 -0.16 0.02 -0.17 -0.04 0.97 0.62 1x4dA17 VAL 86 HG23 -0.20 0.04 -0.26 -0.04 0.95 0.50 1x4dA17 HIS 87 H -0.25 0.72 0.33 -0.55 8.41 8.67 1x4dA17 HIS 87 HA -0.09 0.22 0.94 -0.75 4.63 4.95 1x4dA17 HIS 87 HB2 -0.01 -0.02 0.03 -0.04 3.26 3.23 1x4dA17 HIS 87 HB3 -0.01 -0.05 0.09 -0.04 3.20 3.18 1x4dA17 HIS 87 HD2 -0.11 0.20 0.00 -0.04 6.97 7.02 1x4dA17 HIS 87 HE1 -0.05 -0.03 -0.10 -0.04 7.75 7.53 1x4dA17 LEU 88 H 0.09 0.18 0.11 -0.55 8.37 8.20 1x4dA17 LEU 88 HA 0.02 0.16 1.05 -0.75 4.35 4.82 1x4dA17 LEU 88 HB2 0.03 -0.03 0.00 -0.04 1.64 1.60 1x4dA17 LEU 88 HB3 0.02 0.02 0.28 -0.04 1.64 1.92 1x4dA17 LEU 88 HG 0.01 -0.03 -0.04 -0.04 1.64 1.54 1x4dA17 LEU 88 HD13 -0.00 0.05 -0.04 -0.04 0.93 0.90 1x4dA17 LEU 88 HD23 -0.01 -0.04 -0.30 -0.04 0.89 0.51 1x4dA17 SER 89 H 0.02 0.24 0.22 -0.55 8.46 8.39 1x4dA17 SER 89 HA -0.02 0.03 0.36 -0.75 4.49 4.10 1x4dA17 SER 89 HB2 -0.13 0.08 0.10 -0.04 3.95 3.97 1x4dA17 SER 89 HB3 -0.21 -0.04 0.07 -0.04 3.93 3.72 1x4dA17 GLN 90 H -0.07 0.02 0.19 -0.55 8.47 8.06 1x4dA17 GLN 90 HA -0.02 0.29 0.73 -0.75 4.36 4.60 1x4dA17 GLN 90 HB2 -0.01 -0.04 -0.06 -0.04 2.15 2.00 1x4dA17 GLN 90 HB3 -0.01 0.12 -0.05 -0.04 2.02 2.03 1x4dA17 GLN 90 HG2 -0.02 -0.13 0.12 -0.04 2.40 2.34 1x4dA17 GLN 90 HG3 -0.00 -0.00 -0.02 -0.04 2.39 2.32 1x4dA17 GLN 90 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 1x4dA17 GLN 90 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.63 1x4dA17 LYS 91 H -0.02 0.04 0.18 -0.55 8.42 8.06 1x4dA17 LYS 91 HA 0.02 0.22 0.82 -0.75 4.32 4.63 1x4dA17 LYS 91 HB2 0.03 -0.01 0.03 -0.04 1.87 1.89 1x4dA17 LYS 91 HB3 0.01 0.07 -0.04 -0.04 1.79 1.79 1x4dA17 LYS 91 HG2 0.01 0.05 -0.05 -0.04 1.46 1.44 1x4dA17 LYS 91 HG3 0.01 -0.11 0.01 -0.04 1.46 1.33 1x4dA17 LYS 91 HD2 0.10 -0.01 -0.25 -0.04 1.69 1.48 1x4dA17 LYS 91 HD3 0.04 0.05 -0.11 -0.04 1.68 1.62 1x4dA17 LYS 91 HE2 0.01 -0.06 0.03 -0.04 2.99 2.92 1x4dA17 LYS 91 HE3 0.05 0.07 -0.01 -0.04 2.99 3.06 1x4dA17 TYR 92 H 0.07 0.18 -0.06 -0.55 8.29 7.92 1x4dA17 TYR 92 HA -0.13 0.10 0.34 -0.75 4.56 4.12 1x4dA17 TYR 92 HB2 -0.14 0.05 -0.61 -0.04 3.06 2.32 1x4dA17 TYR 92 HB3 -0.16 -0.12 -0.08 -0.04 2.98 2.58 1x4dA17 TYR 92 HD2 -0.31 -0.03 -0.02 -0.04 7.15 6.75 1x4dA17 TYR 92 HE2 -1.31 0.02 -0.05 -0.04 6.85 5.47 1x4dA17 LYS 93 H 0.08 0.13 -0.12 -0.55 8.42 7.96 1x4dA17 LYS 93 HA -0.02 0.13 0.44 -0.75 4.32 4.12 1x4dA17 LYS 93 HB2 -0.10 0.25 -0.16 -0.04 1.87 1.82 1x4dA17 LYS 93 HB3 -0.03 -0.26 0.01 -0.04 1.79 1.47 1x4dA17 LYS 93 HG2 -0.03 -0.04 -0.06 -0.04 1.46 1.29 1x4dA17 LYS 93 HG3 -0.02 0.05 -0.13 -0.04 1.46 1.31 1x4dA17 LYS 93 HD2 -0.06 0.08 0.12 -0.04 1.69 1.79 1x4dA17 LYS 93 HD3 -0.07 -0.01 0.01 -0.04 1.68 1.57 1x4dA17 LYS 93 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.92 1x4dA17 LYS 93 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 1x4dA17 ARG 94 H 0.02 0.06 0.02 -0.55 8.46 8.00 1x4dA17 ARG 94 HA 0.02 0.05 0.32 -0.75 4.34 3.98 1x4dA17 ARG 94 HB2 0.00 0.06 -0.54 -0.04 1.90 1.38 1x4dA17 ARG 94 HB3 0.01 0.14 -0.26 -0.04 1.80 1.65 1x4dA17 ARG 94 HG2 0.01 -0.08 0.17 -0.04 1.67 1.73 1x4dA17 ARG 94 HG3 0.01 0.03 0.08 -0.04 1.67 1.74 1x4dA17 ARG 94 HD2 0.01 0.22 -0.04 -0.04 3.22 3.37 1x4dA17 ARG 94 HD3 0.01 -0.11 0.02 -0.04 3.22 3.10 1x4dA17 ILE 95 H 0.02 0.08 -0.06 -0.55 8.25 7.74 1x4dA17 ILE 95 HA 0.03 -0.00 0.27 -0.75 4.18 3.72 1x4dA17 ILE 95 HB 0.05 0.15 0.28 -0.04 1.89 2.32 1x4dA17 ILE 95 HG12 0.08 -0.04 -0.21 -0.04 1.49 1.29 1x4dA17 ILE 95 HG13 0.05 -0.15 -0.84 -0.04 1.21 0.23 1x4dA17 ILE 95 HG23 0.05 -0.03 -0.31 -0.04 0.93 0.60 1x4dA17 ILE 95 HD13 0.08 0.04 -0.21 -0.04 0.88 0.76 1x4dA17 LYS 96 H 0.03 0.59 0.04 -0.55 8.42 8.53 1x4dA17 LYS 96 HA 0.03 -0.05 0.36 -0.75 4.32 3.91 1x4dA17 LYS 96 HB2 0.03 0.02 0.09 -0.04 1.87 1.96 1x4dA17 LYS 96 HB3 0.02 0.02 0.10 -0.04 1.79 1.89 1x4dA17 LYS 96 HG2 0.02 0.04 -0.24 -0.04 1.46 1.23 1x4dA17 LYS 96 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.41 1x4dA17 LYS 96 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 1x4dA17 LYS 96 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 1x4dA17 LYS 96 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1x4dA17 LYS 96 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 1x4dA17 SER 97 H 0.02 0.05 0.25 -0.55 8.46 8.24 1x4dA17 SER 97 HA 0.01 -0.06 0.40 -0.75 4.49 4.09 1x4dA17 SER 97 HB2 0.01 -0.09 -0.16 -0.04 3.95 3.67 1x4dA17 SER 97 HB3 0.01 0.15 0.19 -0.04 3.93 4.24 1x4dA17 GLY 98 H 0.01 0.04 0.07 -0.55 8.43 8.01 1x4dA17 GLY 98 HA2 -0.00 0.12 0.54 -0.51 4.01 4.16 1x4dA17 GLY 98 HA3 -0.00 -0.05 0.30 -0.51 4.01 3.74 1x4dA17 PRO 99 HA -0.00 -0.01 0.45 -0.51 4.44 4.37 1x4dA17 PRO 99 HB2 0.00 0.06 -0.06 -0.04 2.28 2.25 1x4dA17 PRO 99 HB3 -0.00 0.01 0.09 -0.04 2.02 2.07 1x4dA17 PRO 99 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 1x4dA17 PRO 99 HG3 0.00 0.04 0.09 -0.04 2.03 2.11 1x4dA17 PRO 99 HD2 0.00 -0.08 0.25 -0.04 3.68 3.82 1x4dA17 PRO 99 HD3 -0.00 0.11 0.18 -0.04 3.65 3.90 1x4dA17 SER 100 H -0.00 -0.04 0.16 -0.55 8.46 8.03 1x4dA17 SER 100 HA 0.00 0.13 0.65 -0.75 4.49 4.51 1x4dA17 SER 100 HB2 0.00 0.12 -0.18 -0.04 3.95 3.85 1x4dA17 SER 100 HB3 -0.00 -0.09 0.02 -0.04 3.93 3.82 1x4dA17 SER 101 H -0.00 0.02 0.16 -0.55 8.46 8.10 1x4dA17 SER 101 HA -0.00 0.02 0.36 -0.75 4.49 4.11 1x4dA17 SER 101 HB2 -0.00 -0.07 0.14 -0.04 3.95 3.98 1x4dA17 SER 101 HB3 -0.00 -0.05 -0.10 -0.04 3.93 3.74 1x4dA17 GLY 102 H -0.00 0.08 0.07 -0.55 8.43 8.04 1x4dA17 GLY 102 HA2 -0.00 0.24 0.54 -0.51 4.01 4.27 1x4dA17 GLY 102 HA3 -0.00 0.02 0.19 -0.51 4.01 3.71