============================================================================= 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 -0.806 1.612 6.540 -99.200 -91.000 PHE 23 1.000 6.231 -2.450 4.818 -99.200 -91.000 TYR 31 0.840 10.390 -5.332 -7.830 -99.200 -91.000 PHE 40 1.000 -2.678 -3.914 -8.836 -99.200 -91.000 HIS 46 0.900 9.197 5.060 -2.671 -99.200 -91.000 PHE 56 1.000 1.496 5.085 5.765 -99.200 -91.000 TYR 71 0.840 -3.323 -8.405 -6.551 -99.200 -91.000 TYR 72 0.840 -5.929 -7.231 1.727 -99.200 -91.000 PHE 80 1.000 11.444 -9.251 0.564 -99.200 -91.000 HIS 87 0.900 -6.270 -2.075 5.742 -99.200 -91.000 TYR 92 0.840 2.250 10.281 5.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4dA5 GLY 1 HA2 -0.04 -0.07 0.19 -0.51 4.01 3.57 1x4dA5 GLY 1 HA3 -0.03 -0.04 0.11 -0.51 4.01 3.54 1x4dA5 SER 2 H -0.04 0.16 0.06 -0.55 8.46 8.09 1x4dA5 SER 2 HA -0.02 0.07 0.54 -0.75 4.49 4.33 1x4dA5 SER 2 HB2 -0.02 0.01 -0.01 -0.04 3.95 3.89 1x4dA5 SER 2 HB3 -0.02 0.18 -0.19 -0.04 3.93 3.85 1x4dA5 SER 3 H -0.01 0.22 0.14 -0.55 8.46 8.26 1x4dA5 SER 3 HA -0.01 0.17 0.98 -0.75 4.49 4.87 1x4dA5 SER 3 HB2 -0.00 -0.03 -0.06 -0.04 3.95 3.82 1x4dA5 SER 3 HB3 -0.00 0.01 0.03 -0.04 3.93 3.93 1x4dA5 GLY 4 H -0.01 0.21 0.19 -0.55 8.43 8.27 1x4dA5 GLY 4 HA2 -0.01 0.19 0.76 -0.51 4.01 4.44 1x4dA5 GLY 4 HA3 -0.01 0.03 0.25 -0.51 4.01 3.77 1x4dA5 SER 5 H -0.02 0.18 0.00 -0.55 8.46 8.08 1x4dA5 SER 5 HA -0.05 0.03 0.46 -0.75 4.49 4.17 1x4dA5 SER 5 HB2 -0.03 0.20 0.10 -0.04 3.95 4.18 1x4dA5 SER 5 HB3 -0.01 -0.04 -0.05 -0.04 3.93 3.79 1x4dA5 SER 6 H -0.03 0.26 0.17 -0.55 8.46 8.31 1x4dA5 SER 6 HA -0.01 0.02 0.39 -0.75 4.49 4.14 1x4dA5 SER 6 HB2 -0.01 -0.07 -0.45 -0.04 3.95 3.38 1x4dA5 SER 6 HB3 -0.01 0.13 -0.03 -0.04 3.93 3.98 1x4dA5 GLY 7 H -0.00 0.09 0.12 -0.55 8.43 8.08 1x4dA5 GLY 7 HA2 -0.00 0.18 0.69 -0.51 4.01 4.37 1x4dA5 GLY 7 HA3 0.00 0.02 0.42 -0.51 4.01 3.94 1x4dA5 GLN 8 H 0.00 0.29 0.25 -0.55 8.47 8.46 1x4dA5 GLN 8 HA 0.00 0.09 0.45 -0.75 4.36 4.14 1x4dA5 GLN 8 HB2 0.00 0.02 -0.36 -0.04 2.15 1.77 1x4dA5 GLN 8 HB3 0.00 -0.06 -0.08 -0.04 2.02 1.83 1x4dA5 GLN 8 HG2 -0.00 0.22 0.20 -0.04 2.40 2.78 1x4dA5 GLN 8 HG3 -0.00 -0.00 -0.05 -0.04 2.39 2.29 1x4dA5 GLN 8 HE21 0.00 0.01 -0.12 -0.04 6.97 6.82 1x4dA5 GLN 8 HE22 0.00 0.04 -0.07 -0.04 7.69 7.62 1x4dA5 LYS 9 H 0.00 0.17 0.08 -0.55 8.42 8.12 1x4dA5 LYS 9 HA 0.00 0.20 0.77 -0.75 4.32 4.53 1x4dA5 LYS 9 HB2 0.00 -0.02 0.16 -0.04 1.87 1.97 1x4dA5 LYS 9 HB3 0.00 0.02 0.27 -0.04 1.79 2.04 1x4dA5 LYS 9 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 1x4dA5 LYS 9 HG3 0.00 0.05 0.03 -0.04 1.46 1.51 1x4dA5 LYS 9 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.59 1x4dA5 LYS 9 HD3 0.00 0.02 -0.02 -0.04 1.68 1.65 1x4dA5 LYS 9 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 1x4dA5 LYS 9 HE3 0.00 0.08 -0.17 -0.04 2.99 2.87 1x4dA5 GLY 10 H 0.00 0.28 -0.57 -0.55 8.43 7.60 1x4dA5 GLY 10 HA2 0.01 0.11 0.44 -0.51 4.01 4.05 1x4dA5 GLY 10 HA3 0.00 0.04 0.29 -0.51 4.01 3.84 1x4dA5 ARG 11 H 0.01 0.21 0.17 -0.55 8.46 8.29 1x4dA5 ARG 11 HA 0.01 0.21 0.87 -0.75 4.34 4.68 1x4dA5 ARG 11 HB2 0.01 -0.00 -0.12 -0.04 1.90 1.74 1x4dA5 ARG 11 HB3 0.01 -0.01 -0.07 -0.04 1.80 1.69 1x4dA5 ARG 11 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.59 1x4dA5 ARG 11 HG3 0.01 0.06 0.12 -0.04 1.67 1.82 1x4dA5 ARG 11 HD2 0.01 0.03 -0.05 -0.04 3.22 3.17 1x4dA5 ARG 11 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 1x4dA5 VAL 12 H 0.01 0.26 0.13 -0.55 8.24 8.08 1x4dA5 VAL 12 HA 0.01 0.11 0.72 -0.75 4.13 4.21 1x4dA5 VAL 12 HB 0.00 0.01 -0.14 -0.04 2.12 1.95 1x4dA5 VAL 12 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 1x4dA5 VAL 12 HG23 0.00 0.01 -0.11 -0.04 0.95 0.82 1x4dA5 GLU 13 H 0.01 0.18 0.07 -0.55 8.60 8.31 1x4dA5 GLU 13 HA 0.01 0.16 0.84 -0.75 4.29 4.54 1x4dA5 GLU 13 HB2 0.01 -0.01 0.18 -0.04 2.09 2.23 1x4dA5 GLU 13 HB3 0.01 0.02 0.08 -0.04 1.99 2.05 1x4dA5 GLU 13 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 1x4dA5 GLU 13 HG3 0.01 -0.02 -0.13 -0.04 2.34 2.16 1x4dA5 THR 14 H 0.01 0.28 0.14 -0.55 8.28 8.16 1x4dA5 THR 14 HA 0.00 0.18 0.89 -0.75 4.39 4.71 1x4dA5 THR 14 HB 0.00 -0.01 -0.12 -0.04 4.32 4.15 1x4dA5 THR 14 HG23 0.01 0.08 -0.08 -0.04 1.22 1.19 1x4dA5 ARG 15 H 0.00 0.08 0.11 -0.55 8.46 8.10 1x4dA5 ARG 15 HA 0.01 0.02 0.32 -0.75 4.34 3.94 1x4dA5 ARG 15 HB2 0.00 -0.01 0.03 -0.04 1.90 1.89 1x4dA5 ARG 15 HB3 0.01 0.06 -0.10 -0.04 1.80 1.73 1x4dA5 ARG 15 HG2 0.01 0.03 0.00 -0.04 1.67 1.67 1x4dA5 ARG 15 HG3 0.01 -0.00 0.05 -0.04 1.67 1.68 1x4dA5 ARG 15 HD2 -0.00 0.02 -0.15 -0.04 3.22 3.05 1x4dA5 ARG 15 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.12 1x4dA5 ARG 16 H 0.02 0.15 0.15 -0.55 8.46 8.23 1x4dA5 ARG 16 HA 0.03 0.24 0.99 -0.75 4.34 4.84 1x4dA5 ARG 16 HB2 0.03 -0.13 0.31 -0.04 1.90 2.07 1x4dA5 ARG 16 HB3 0.02 -0.07 0.08 -0.04 1.80 1.79 1x4dA5 ARG 16 HG2 0.02 -0.20 -0.39 -0.04 1.67 1.05 1x4dA5 ARG 16 HG3 0.02 0.12 -0.13 -0.04 1.67 1.64 1x4dA5 ARG 16 HD2 0.02 -0.05 0.18 -0.04 3.22 3.34 1x4dA5 ARG 16 HD3 0.02 0.20 -0.05 -0.04 3.22 3.35 1x4dA5 VAL 17 H 0.05 0.40 0.02 -0.55 8.24 8.15 1x4dA5 VAL 17 HA 0.09 0.27 0.78 -0.75 4.13 4.53 1x4dA5 VAL 17 HB 0.06 0.09 -0.55 -0.04 2.12 1.67 1x4dA5 VAL 17 HG13 0.15 -0.05 -0.27 -0.04 0.97 0.76 1x4dA5 VAL 17 HG23 0.05 0.01 -0.30 -0.04 0.95 0.67 1x4dA5 VAL 18 H 0.08 0.64 0.21 -0.55 8.24 8.63 1x4dA5 VAL 18 HA 0.08 0.18 0.93 -0.75 4.13 4.56 1x4dA5 VAL 18 HB -0.01 -0.01 0.08 -0.04 2.12 2.14 1x4dA5 VAL 18 HG13 0.00 -0.05 0.13 -0.04 0.97 1.01 1x4dA5 VAL 18 HG23 -0.07 0.03 -0.15 -0.04 0.95 0.72 1x4dA5 HIS 19 H 0.23 0.15 0.31 -0.55 8.41 8.56 1x4dA5 HIS 19 HA 0.09 0.18 0.81 -0.75 4.63 4.95 1x4dA5 HIS 19 HB2 0.49 -0.05 0.05 -0.04 3.26 3.71 1x4dA5 HIS 19 HB3 0.19 -0.06 0.10 -0.04 3.20 3.38 1x4dA5 HIS 19 HD2 0.23 -0.02 -0.08 -0.04 6.97 7.05 1x4dA5 HIS 19 HE1 -0.08 -0.04 -0.04 -0.04 7.75 7.54 1x4dA5 ILE 20 H -0.15 0.69 0.46 -0.55 8.25 8.70 1x4dA5 ILE 20 HA -0.35 0.35 1.13 -0.75 4.18 4.55 1x4dA5 ILE 20 HB -0.34 -0.11 0.10 -0.04 1.89 1.50 1x4dA5 ILE 20 HG12 -0.19 0.05 -0.09 -0.04 1.49 1.21 1x4dA5 ILE 20 HG13 -0.16 -0.03 -0.84 -0.04 1.21 0.14 1x4dA5 ILE 20 HG23 -0.14 0.04 -0.01 -0.04 0.93 0.78 1x4dA5 ILE 20 HD13 -0.19 -0.02 -0.13 -0.04 0.88 0.50 1x4dA5 MET 21 H -0.25 0.47 0.34 -0.55 8.47 8.48 1x4dA5 MET 21 HA 0.08 0.43 1.11 -0.75 4.52 5.38 1x4dA5 MET 21 HB2 -0.12 0.01 0.04 -0.04 2.15 2.03 1x4dA5 MET 21 HB3 -0.05 -0.02 0.20 -0.04 2.03 2.13 1x4dA5 MET 21 HG2 0.01 -0.00 -0.08 -0.04 2.63 2.51 1x4dA5 MET 21 HG3 -0.86 -0.11 -0.69 -0.04 2.56 0.87 1x4dA5 MET 21 HE3 -0.88 0.01 -0.29 -0.04 2.10 0.90 1x4dA5 ASP 22 H -0.11 0.21 0.26 -0.55 8.40 8.21 1x4dA5 ASP 22 HA -0.07 0.01 0.37 -0.75 4.63 4.18 1x4dA5 ASP 22 HB2 -0.03 -0.03 -0.26 -0.04 2.71 2.35 1x4dA5 ASP 22 HB3 0.00 0.20 0.38 -0.04 2.70 3.24 1x4dA5 PHE 23 H -0.19 0.08 -0.34 -0.55 8.34 7.34 1x4dA5 PHE 23 HA 0.02 0.20 0.82 -0.75 4.62 4.91 1x4dA5 PHE 23 HB2 0.01 -0.01 -0.06 -0.04 3.15 3.05 1x4dA5 PHE 23 HB3 -0.05 0.06 -0.16 -0.04 3.06 2.86 1x4dA5 PHE 23 HD2 -0.04 0.10 -0.41 -0.04 7.28 6.89 1x4dA5 PHE 23 HE2 -0.06 -0.03 -0.18 -0.04 7.38 7.08 1x4dA5 PHE 23 HZ -0.05 0.06 -0.48 -0.04 7.32 6.82 1x4dA5 GLN 24 H 0.22 0.16 0.07 -0.55 8.47 8.38 1x4dA5 GLN 24 HA -0.05 0.14 0.62 -0.75 4.36 4.32 1x4dA5 GLN 24 HB2 0.07 0.01 0.02 -0.04 2.15 2.21 1x4dA5 GLN 24 HB3 -0.04 -0.02 0.14 -0.04 2.02 2.06 1x4dA5 GLN 24 HG2 0.02 0.05 -0.09 -0.04 2.40 2.34 1x4dA5 GLN 24 HG3 -0.02 0.03 -0.01 -0.04 2.39 2.36 1x4dA5 GLN 24 HE21 -0.04 0.07 -0.18 -0.04 6.97 6.78 1x4dA5 GLN 24 HE22 -0.07 -0.03 -0.09 -0.04 7.69 7.47 1x4dA5 ARG 25 H 0.01 0.20 0.14 -0.55 8.46 8.26 1x4dA5 ARG 25 HA 0.29 0.10 0.84 -0.75 4.34 4.82 1x4dA5 ARG 25 HB2 0.05 0.05 -0.02 -0.04 1.90 1.94 1x4dA5 ARG 25 HB3 0.12 -0.06 0.04 -0.04 1.80 1.86 1x4dA5 ARG 25 HG2 0.26 0.09 -0.40 -0.04 1.67 1.57 1x4dA5 ARG 25 HG3 0.05 0.03 -0.19 -0.04 1.67 1.52 1x4dA5 ARG 25 HD2 0.11 -0.04 -0.06 -0.04 3.22 3.19 1x4dA5 ARG 25 HD3 0.21 -0.00 -0.11 -0.04 3.22 3.28 1x4dA5 GLY 26 H 0.18 0.04 -0.03 -0.55 8.43 8.07 1x4dA5 GLY 26 HA2 -0.04 0.20 0.51 -0.51 4.01 4.16 1x4dA5 GLY 26 HA3 -0.07 -0.02 0.35 -0.51 4.01 3.77 1x4dA5 LYS 27 H 0.24 0.07 0.11 -0.55 8.42 8.28 1x4dA5 LYS 27 HA 0.07 0.31 1.01 -0.75 4.32 4.96 1x4dA5 LYS 27 HB2 0.06 0.08 0.00 -0.04 1.87 1.97 1x4dA5 LYS 27 HB3 0.11 -0.08 0.16 -0.04 1.79 1.94 1x4dA5 LYS 27 HG2 0.05 -0.01 -0.22 -0.04 1.46 1.24 1x4dA5 LYS 27 HG3 0.04 0.04 0.02 -0.04 1.46 1.53 1x4dA5 LYS 27 HD2 0.04 -0.00 0.00 -0.04 1.69 1.69 1x4dA5 LYS 27 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1x4dA5 LYS 27 HE2 0.01 0.02 -0.01 -0.04 2.99 2.98 1x4dA5 LYS 27 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1x4dA5 ASN 28 H 0.20 0.14 0.10 -0.55 8.53 8.42 1x4dA5 ASN 28 HA 0.08 0.28 0.84 -0.75 4.76 5.20 1x4dA5 ASN 28 HB2 0.07 0.03 0.13 -0.04 2.88 3.08 1x4dA5 ASN 28 HB3 0.02 0.01 0.19 -0.04 2.79 2.97 1x4dA5 ASN 28 HD21 0.03 -0.02 0.01 -0.04 7.03 7.02 1x4dA5 ASN 28 HD22 -0.01 0.07 -0.04 -0.04 7.74 7.73 1x4dA5 LEU 29 H 0.19 0.19 -0.49 -0.55 8.37 7.72 1x4dA5 LEU 29 HA -0.02 0.12 0.40 -0.75 4.35 4.09 1x4dA5 LEU 29 HB2 0.43 -0.09 0.06 -0.04 1.64 2.01 1x4dA5 LEU 29 HB3 0.19 0.01 0.07 -0.04 1.64 1.86 1x4dA5 LEU 29 HG 0.34 0.22 0.06 -0.04 1.64 2.22 1x4dA5 LEU 29 HD13 0.08 -0.02 -0.35 -0.04 0.93 0.60 1x4dA5 LEU 29 HD23 0.11 -0.04 -0.07 -0.04 0.89 0.84 1x4dA5 ARG 30 H 0.08 0.18 -0.09 -0.55 8.46 8.08 1x4dA5 ARG 30 HA -0.02 0.06 0.24 -0.75 4.34 3.87 1x4dA5 ARG 30 HB2 0.09 0.05 0.06 -0.04 1.90 2.05 1x4dA5 ARG 30 HB3 0.04 0.02 -0.06 -0.04 1.80 1.76 1x4dA5 ARG 30 HG2 -0.24 -0.03 -0.00 -0.04 1.67 1.36 1x4dA5 ARG 30 HG3 0.18 0.02 -0.02 -0.04 1.67 1.81 1x4dA5 ARG 30 HD2 -0.28 0.02 -0.06 -0.04 3.22 2.86 1x4dA5 ARG 30 HD3 0.06 0.03 -0.05 -0.04 3.22 3.22 1x4dA5 TYR 31 H 0.09 0.05 -1.20 -0.55 8.29 6.68 1x4dA5 TYR 31 HA -0.11 0.08 0.57 -0.75 4.56 4.35 1x4dA5 TYR 31 HB2 -0.07 -0.02 0.01 -0.04 3.06 2.94 1x4dA5 TYR 31 HB3 -0.07 0.19 0.11 -0.04 2.98 3.17 1x4dA5 TYR 31 HD2 -0.09 0.02 -0.02 -0.04 7.15 7.03 1x4dA5 TYR 31 HE2 -0.07 0.01 -0.04 -0.04 6.85 6.71 1x4dA5 GLN 32 H -0.09 0.34 0.20 -0.55 8.47 8.37 1x4dA5 GLN 32 HA -0.53 0.06 0.38 -0.75 4.36 3.51 1x4dA5 GLN 32 HB2 -0.31 0.00 0.18 -0.04 2.15 1.97 1x4dA5 GLN 32 HB3 -0.37 -0.02 0.02 -0.04 2.02 1.60 1x4dA5 GLN 32 HG2 -0.16 0.10 0.11 -0.04 2.40 2.40 1x4dA5 GLN 32 HG3 -0.97 -0.11 -0.01 -0.04 2.39 1.26 1x4dA5 GLN 32 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 1x4dA5 GLN 32 HE22 -0.08 0.04 -0.00 -0.04 7.69 7.61 1x4dA5 LEU 33 H -0.22 0.36 -0.18 -0.55 8.37 7.78 1x4dA5 LEU 33 HA -0.22 0.11 0.30 -0.75 4.35 3.79 1x4dA5 LEU 33 HB2 -0.24 -0.02 -0.04 -0.04 1.64 1.29 1x4dA5 LEU 33 HB3 -0.31 0.03 -0.12 -0.04 1.64 1.20 1x4dA5 LEU 33 HG -0.28 -0.03 -0.10 -0.04 1.64 1.19 1x4dA5 LEU 33 HD13 -0.88 0.01 -0.16 -0.04 0.93 -0.14 1x4dA5 LEU 33 HD23 -0.47 0.02 -0.10 -0.04 0.89 0.29 1x4dA5 LEU 34 H -0.20 0.30 -0.26 -0.55 8.37 7.66 1x4dA5 LEU 34 HA -0.13 -0.00 0.33 -0.75 4.35 3.79 1x4dA5 LEU 34 HB2 -0.17 0.14 0.19 -0.04 1.64 1.76 1x4dA5 LEU 34 HB3 -0.12 -0.07 0.02 -0.04 1.64 1.42 1x4dA5 LEU 34 HG -0.20 -0.00 0.08 -0.04 1.64 1.47 1x4dA5 LEU 34 HD13 -0.39 -0.03 -0.01 -0.04 0.93 0.45 1x4dA5 LEU 34 HD23 -0.12 -0.03 -0.03 -0.04 0.89 0.67 1x4dA5 GLN 35 H -0.35 0.59 -0.46 -0.55 8.47 7.69 1x4dA5 GLN 35 HA -0.19 -0.06 0.39 -0.75 4.36 3.74 1x4dA5 GLN 35 HB2 -0.54 0.25 0.18 -0.04 2.15 2.00 1x4dA5 GLN 35 HB3 -0.29 -0.04 0.06 -0.04 2.02 1.70 1x4dA5 GLN 35 HG2 -1.61 0.13 0.00 -0.04 2.40 0.88 1x4dA5 GLN 35 HG3 -0.95 -0.07 -0.01 -0.04 2.39 1.33 1x4dA5 GLN 35 HE21 -0.12 0.04 0.07 -0.04 6.97 6.92 1x4dA5 GLN 35 HE22 -0.04 -0.02 0.03 -0.04 7.69 7.62 1x4dA5 LEU 36 H -0.15 0.49 -0.82 -0.55 8.37 7.35 1x4dA5 LEU 36 HA -0.02 0.11 0.53 -0.75 4.35 4.21 1x4dA5 LEU 36 HB2 -0.13 0.11 0.05 -0.04 1.64 1.63 1x4dA5 LEU 36 HB3 -0.12 -0.03 0.06 -0.04 1.64 1.50 1x4dA5 LEU 36 HG -0.14 0.16 0.05 -0.04 1.64 1.67 1x4dA5 LEU 36 HD13 -0.11 -0.06 -0.06 -0.04 0.93 0.66 1x4dA5 LEU 36 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1x4dA5 VAL 37 H -0.03 0.49 -0.16 -0.55 8.24 8.00 1x4dA5 VAL 37 HA 0.10 0.20 0.80 -0.75 4.13 4.47 1x4dA5 VAL 37 HB -0.00 -0.11 -0.11 -0.04 2.12 1.85 1x4dA5 VAL 37 HG13 -0.11 -0.01 -0.26 -0.04 0.97 0.55 1x4dA5 VAL 37 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.74 1x4dA5 GLU 38 H -0.00 0.53 0.17 -0.55 8.60 8.75 1x4dA5 GLU 38 HA -0.00 0.01 0.33 -0.75 4.29 3.87 1x4dA5 GLU 38 HB2 -0.06 0.03 0.10 -0.04 2.09 2.12 1x4dA5 GLU 38 HB3 -0.04 0.05 0.00 -0.04 1.99 1.96 1x4dA5 GLU 38 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.24 1x4dA5 GLU 38 HG3 -0.03 -0.03 -0.08 -0.04 2.34 2.15 1x4dA5 PRO 39 HA -0.14 0.05 0.36 -0.51 4.44 4.20 1x4dA5 PRO 39 HB2 -0.46 0.03 0.01 -0.04 2.28 1.81 1x4dA5 PRO 39 HB3 -0.19 -0.03 0.07 -0.04 2.02 1.83 1x4dA5 PRO 39 HG2 -0.42 0.07 -0.22 -0.04 2.03 1.42 1x4dA5 PRO 39 HG3 -0.19 0.07 0.02 -0.04 2.03 1.89 1x4dA5 PRO 39 HD2 0.04 -0.02 -0.33 -0.04 3.68 3.33 1x4dA5 PRO 39 HD3 -0.08 0.04 0.10 -0.04 3.65 3.68 1x4dA5 PHE 40 H 0.10 0.31 -1.15 -0.55 8.34 7.04 1x4dA5 PHE 40 HA -0.05 0.15 0.81 -0.75 4.62 4.78 1x4dA5 PHE 40 HB2 -0.06 0.04 0.06 -0.04 3.15 3.15 1x4dA5 PHE 40 HB3 -0.04 -0.08 0.05 -0.04 3.06 2.96 1x4dA5 PHE 40 HD2 -0.10 -0.16 -0.38 -0.04 7.28 6.61 1x4dA5 PHE 40 HE2 -0.24 -0.03 -0.10 -0.04 7.38 6.96 1x4dA5 PHE 40 HZ -1.51 -0.02 -0.05 -0.04 7.32 5.70 1x4dA5 GLY 41 H 0.07 0.58 0.09 -0.55 8.43 8.63 1x4dA5 GLY 41 HA2 0.03 0.05 0.36 -0.51 4.01 3.94 1x4dA5 GLY 41 HA3 0.05 -0.16 0.44 -0.51 4.01 3.83 1x4dA5 VAL 42 H 0.02 0.00 0.21 -0.55 8.24 7.92 1x4dA5 VAL 42 HA 0.01 0.28 0.95 -0.75 4.13 4.61 1x4dA5 VAL 42 HB 0.01 0.09 0.03 -0.04 2.12 2.21 1x4dA5 VAL 42 HG13 0.01 -0.05 0.10 -0.04 0.97 0.99 1x4dA5 VAL 42 HG23 0.01 -0.03 -0.17 -0.04 0.95 0.73 1x4dA5 ILE 43 H 0.00 0.22 0.12 -0.55 8.25 8.05 1x4dA5 ILE 43 HA 0.01 0.12 0.73 -0.75 4.18 4.28 1x4dA5 ILE 43 HB -0.00 0.04 0.16 -0.04 1.89 2.04 1x4dA5 ILE 43 HG12 -0.01 0.00 0.03 -0.04 1.49 1.48 1x4dA5 ILE 43 HG13 -0.04 0.02 -0.00 -0.04 1.21 1.15 1x4dA5 ILE 43 HG23 -0.00 -0.00 -0.12 -0.04 0.93 0.76 1x4dA5 ILE 43 HD13 -0.02 0.02 -0.21 -0.04 0.88 0.62 1x4dA5 SER 44 H 0.03 0.43 0.34 -0.55 8.46 8.71 1x4dA5 SER 44 HA 0.02 0.10 0.59 -0.75 4.49 4.45 1x4dA5 SER 44 HB2 0.02 0.00 -0.19 -0.04 3.95 3.75 1x4dA5 SER 44 HB3 0.02 0.04 -0.13 -0.04 3.93 3.82 1x4dA5 ASN 45 H 0.05 0.28 0.14 -0.55 8.53 8.46 1x4dA5 ASN 45 HA 0.08 0.06 0.46 -0.75 4.76 4.61 1x4dA5 ASN 45 HB2 0.02 -0.12 -0.23 -0.04 2.88 2.51 1x4dA5 ASN 45 HB3 0.00 -0.05 -0.03 -0.04 2.79 2.68 1x4dA5 ASN 45 HD21 0.01 -0.21 -0.03 -0.04 7.03 6.75 1x4dA5 ASN 45 HD22 0.01 0.01 0.13 -0.04 7.74 7.85 1x4dA5 HIS 46 H 0.20 0.21 0.17 -0.55 8.41 8.45 1x4dA5 HIS 46 HA 0.00 0.19 1.15 -0.75 4.63 5.21 1x4dA5 HIS 46 HB2 -0.04 0.01 0.04 -0.04 3.26 3.23 1x4dA5 HIS 46 HB3 -0.02 -0.03 -0.01 -0.04 3.20 3.09 1x4dA5 HIS 46 HD2 -0.04 -0.02 -0.18 -0.04 6.97 6.69 1x4dA5 HIS 46 HE1 -0.00 0.03 -0.01 -0.04 7.75 7.73 1x4dA5 LEU 47 H 0.02 0.44 0.23 -0.55 8.37 8.52 1x4dA5 LEU 47 HA -0.25 0.13 0.86 -0.75 4.35 4.34 1x4dA5 LEU 47 HB2 -0.17 0.06 -0.14 -0.04 1.64 1.35 1x4dA5 LEU 47 HB3 -0.00 0.03 0.17 -0.04 1.64 1.79 1x4dA5 LEU 47 HG -0.12 0.01 -0.03 -0.04 1.64 1.45 1x4dA5 LEU 47 HD13 -0.48 0.00 -0.06 -0.04 0.93 0.35 1x4dA5 LEU 47 HD23 0.11 -0.05 -0.27 -0.04 0.89 0.64 1x4dA5 ILE 48 H -0.09 0.23 0.05 -0.55 8.25 7.89 1x4dA5 ILE 48 HA 0.06 0.19 1.05 -0.75 4.18 4.73 1x4dA5 ILE 48 HB 0.07 -0.00 0.12 -0.04 1.89 2.04 1x4dA5 ILE 48 HG12 0.05 0.07 -0.51 -0.04 1.49 1.06 1x4dA5 ILE 48 HG13 0.12 -0.01 -0.19 -0.04 1.21 1.09 1x4dA5 ILE 48 HG23 0.15 0.04 -0.08 -0.04 0.93 1.00 1x4dA5 ILE 48 HD13 0.08 -0.00 -0.08 -0.04 0.88 0.84 1x4dA5 LEU 49 H 0.10 0.33 0.20 -0.55 8.37 8.46 1x4dA5 LEU 49 HA 0.05 0.03 0.47 -0.75 4.35 4.14 1x4dA5 LEU 49 HB2 0.09 0.02 0.17 -0.04 1.64 1.88 1x4dA5 LEU 49 HB3 0.07 -0.06 0.14 -0.04 1.64 1.75 1x4dA5 LEU 49 HG 0.16 0.07 0.08 -0.04 1.64 1.91 1x4dA5 LEU 49 HD13 0.22 -0.00 -0.00 -0.04 0.93 1.10 1x4dA5 LEU 49 HD23 0.08 -0.00 -0.02 -0.04 0.89 0.91 1x4dA5 ASN 50 H 0.04 0.13 0.18 -0.55 8.53 8.33 1x4dA5 ASN 50 HA 0.04 0.25 0.78 -0.75 4.76 5.08 1x4dA5 ASN 50 HB2 0.02 -0.02 0.14 -0.04 2.88 2.98 1x4dA5 ASN 50 HB3 0.03 0.02 0.21 -0.04 2.79 3.01 1x4dA5 ASN 50 HD21 0.03 -0.00 0.05 -0.04 7.03 7.06 1x4dA5 ASN 50 HD22 0.03 -0.01 0.01 -0.04 7.74 7.74 1x4dA5 LYS 51 H 0.03 -0.04 -0.36 -0.55 8.42 7.50 1x4dA5 LYS 51 HA 0.01 0.25 0.94 -0.75 4.32 4.77 1x4dA5 LYS 51 HB2 0.03 -0.10 0.07 -0.04 1.87 1.83 1x4dA5 LYS 51 HB3 0.02 0.03 -0.06 -0.04 1.79 1.74 1x4dA5 LYS 51 HG2 0.01 0.08 0.05 -0.04 1.46 1.57 1x4dA5 LYS 51 HG3 0.02 -0.04 -0.08 -0.04 1.46 1.32 1x4dA5 LYS 51 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1x4dA5 LYS 51 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 1x4dA5 LYS 51 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1x4dA5 LYS 51 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1x4dA5 ILE 52 H 0.02 -0.02 0.06 -0.55 8.25 7.76 1x4dA5 ILE 52 HA -0.05 0.27 0.76 -0.75 4.18 4.41 1x4dA5 ILE 52 HB -0.04 -0.03 0.13 -0.04 1.89 1.91 1x4dA5 ILE 52 HG12 -0.02 -0.05 -0.31 -0.04 1.49 1.07 1x4dA5 ILE 52 HG13 0.04 0.06 -0.07 -0.04 1.21 1.19 1x4dA5 ILE 52 HG23 0.01 -0.01 -0.27 -0.04 0.93 0.62 1x4dA5 ILE 52 HD13 0.06 -0.01 -0.00 -0.04 0.88 0.89 1x4dA5 ASN 53 H -0.15 0.15 0.08 -0.55 8.53 8.07 1x4dA5 ASN 53 HA -0.70 0.25 0.68 -0.75 4.76 4.23 1x4dA5 ASN 53 HB2 -0.32 -0.12 0.23 -0.04 2.88 2.63 1x4dA5 ASN 53 HB3 -0.86 0.18 0.26 -0.04 2.79 2.33 1x4dA5 ASN 53 HD21 -0.16 -0.06 -0.00 -0.04 7.03 6.76 1x4dA5 ASN 53 HD22 -0.12 0.01 -0.05 -0.04 7.74 7.54 1x4dA5 GLU 54 H -0.04 0.32 -0.51 -0.55 8.60 7.83 1x4dA5 GLU 54 HA 0.17 0.32 1.11 -0.75 4.29 5.14 1x4dA5 GLU 54 HB2 0.09 -0.09 0.04 -0.04 2.09 2.09 1x4dA5 GLU 54 HB3 0.03 0.03 -0.04 -0.04 1.99 1.97 1x4dA5 GLU 54 HG2 0.14 0.11 -0.09 -0.04 2.34 2.46 1x4dA5 GLU 54 HG3 0.06 -0.09 -0.16 -0.04 2.34 2.11 1x4dA5 ALA 55 H 0.01 0.60 0.38 -0.55 8.40 8.84 1x4dA5 ALA 55 HA -0.13 0.14 0.99 -0.75 4.34 4.58 1x4dA5 ALA 55 HB3 -0.29 0.01 0.01 -0.04 1.41 1.09 1x4dA5 PHE 56 H 0.03 0.65 0.34 -0.55 8.34 8.81 1x4dA5 PHE 56 HA 0.09 0.30 0.92 -0.75 4.62 5.18 1x4dA5 PHE 56 HB2 0.04 -0.03 0.02 -0.04 3.15 3.14 1x4dA5 PHE 56 HB3 0.13 0.01 -0.16 -0.04 3.06 3.00 1x4dA5 PHE 56 HD2 0.08 0.00 -0.12 -0.04 7.28 7.20 1x4dA5 PHE 56 HE2 -0.48 -0.00 -0.12 -0.04 7.38 6.73 1x4dA5 PHE 56 HZ -0.18 0.01 -0.11 -0.04 7.32 7.00 1x4dA5 ILE 57 H 0.11 0.60 0.21 -0.55 8.25 8.63 1x4dA5 ILE 57 HA 0.09 0.12 1.11 -0.75 4.18 4.74 1x4dA5 ILE 57 HB -0.00 0.06 0.08 -0.04 1.89 2.00 1x4dA5 ILE 57 HG12 0.04 -0.04 -0.06 -0.04 1.49 1.40 1x4dA5 ILE 57 HG13 -0.01 -0.07 -0.28 -0.04 1.21 0.81 1x4dA5 ILE 57 HG23 0.02 0.00 -0.17 -0.04 0.93 0.73 1x4dA5 ILE 57 HD13 -0.10 0.01 -0.22 -0.04 0.88 0.53 1x4dA5 GLU 58 H 0.06 0.67 0.37 -0.55 8.60 9.16 1x4dA5 GLU 58 HA 0.05 0.33 1.05 -0.75 4.29 4.97 1x4dA5 GLU 58 HB2 0.05 -0.01 0.11 -0.04 2.09 2.20 1x4dA5 GLU 58 HB3 0.04 -0.09 0.24 -0.04 1.99 2.14 1x4dA5 GLU 58 HG2 0.03 -0.08 -0.06 -0.04 2.34 2.19 1x4dA5 GLU 58 HG3 0.04 0.17 0.23 -0.04 2.34 2.74 1x4dA5 MET 59 H 0.03 0.22 0.16 -0.55 8.47 8.33 1x4dA5 MET 59 HA 0.02 0.28 0.95 -0.75 4.52 5.01 1x4dA5 MET 59 HB2 0.02 -0.05 0.02 -0.04 2.15 2.09 1x4dA5 MET 59 HB3 0.02 -0.04 0.12 -0.04 2.03 2.10 1x4dA5 MET 59 HG2 0.01 0.02 -0.13 -0.04 2.63 2.49 1x4dA5 MET 59 HG3 0.01 -0.03 -0.09 -0.04 2.56 2.41 1x4dA5 MET 59 HE3 0.04 0.01 -0.26 -0.04 2.10 1.85 1x4dA5 ALA 60 H 0.02 0.36 0.23 -0.55 8.40 8.46 1x4dA5 ALA 60 HA 0.02 0.12 0.41 -0.75 4.34 4.13 1x4dA5 ALA 60 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1x4dA5 THR 61 H 0.02 0.03 -0.32 -0.55 8.28 7.46 1x4dA5 THR 61 HA 0.02 0.23 0.83 -0.75 4.39 4.72 1x4dA5 THR 61 HB 0.02 -0.01 0.07 -0.04 4.32 4.35 1x4dA5 THR 61 HG23 0.01 0.04 -0.28 -0.04 1.22 0.95 1x4dA5 THR 62 H 0.02 0.30 0.08 -0.55 8.28 8.13 1x4dA5 THR 62 HA 0.02 0.01 0.34 -0.75 4.39 4.01 1x4dA5 THR 62 HB 0.02 0.33 0.09 -0.04 4.32 4.71 1x4dA5 THR 62 HG23 0.02 -0.04 0.01 -0.04 1.22 1.17 1x4dA5 GLU 63 H 0.02 -0.02 -0.76 -0.55 8.60 7.29 1x4dA5 GLU 63 HA 0.03 0.08 0.35 -0.75 4.29 3.99 1x4dA5 GLU 63 HB2 0.03 -0.03 0.04 -0.04 2.09 2.08 1x4dA5 GLU 63 HB3 0.03 0.08 0.01 -0.04 1.99 2.07 1x4dA5 GLU 63 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 1x4dA5 GLU 63 HG3 0.02 -0.10 -0.00 -0.04 2.34 2.22 1x4dA5 ASP 64 H 0.03 0.47 -0.04 -0.55 8.40 8.32 1x4dA5 ASP 64 HA 0.08 0.26 0.50 -0.75 4.63 4.72 1x4dA5 ASP 64 HB2 0.04 -0.16 0.12 -0.04 2.71 2.66 1x4dA5 ASP 64 HB3 0.08 0.11 -0.28 -0.04 2.70 2.56 1x4dA5 ALA 65 H 0.02 0.14 -0.04 -0.55 8.40 7.97 1x4dA5 ALA 65 HA -0.03 0.06 0.32 -0.75 4.34 3.93 1x4dA5 ALA 65 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1x4dA5 GLN 66 H 0.02 0.58 -0.11 -0.55 8.47 8.41 1x4dA5 GLN 66 HA 0.02 -0.01 0.38 -0.75 4.36 3.99 1x4dA5 GLN 66 HB2 0.03 0.12 0.11 -0.04 2.15 2.37 1x4dA5 GLN 66 HB3 0.03 -0.04 0.03 -0.04 2.02 2.00 1x4dA5 GLN 66 HG2 0.02 -0.03 0.10 -0.04 2.40 2.45 1x4dA5 GLN 66 HG3 0.02 0.11 0.12 -0.04 2.39 2.60 1x4dA5 GLN 66 HE21 0.02 -0.02 0.07 -0.04 6.97 6.99 1x4dA5 GLN 66 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.62 1x4dA5 ALA 67 H 0.03 0.34 -0.43 -0.55 8.40 7.80 1x4dA5 ALA 67 HA 0.07 -0.02 0.52 -0.75 4.34 4.15 1x4dA5 ALA 67 HB3 0.16 0.04 0.18 -0.04 1.41 1.75 1x4dA5 ALA 68 H -0.12 0.70 0.07 -0.55 8.40 8.50 1x4dA5 ALA 68 HA -1.44 0.06 0.36 -0.75 4.34 2.56 1x4dA5 ALA 68 HB3 -0.44 0.01 0.08 -0.04 1.41 1.02 1x4dA5 VAL 69 H -0.07 0.34 -0.66 -0.55 8.24 7.31 1x4dA5 VAL 69 HA 0.02 0.07 0.48 -0.75 4.13 3.95 1x4dA5 VAL 69 HB 0.03 0.22 0.15 -0.04 2.12 2.48 1x4dA5 VAL 69 HG13 0.10 -0.01 -0.08 -0.04 0.97 0.94 1x4dA5 VAL 69 HG23 0.00 -0.03 -0.20 -0.04 0.95 0.68 1x4dA5 ASP 70 H 0.05 0.45 0.08 -0.55 8.40 8.43 1x4dA5 ASP 70 HA 0.07 -0.02 0.45 -0.75 4.63 4.37 1x4dA5 ASP 70 HB2 0.07 0.11 0.27 -0.04 2.71 3.11 1x4dA5 ASP 70 HB3 0.10 0.03 0.03 -0.04 2.70 2.82 1x4dA5 TYR 71 H 0.14 0.29 -0.86 -0.55 8.29 7.32 1x4dA5 TYR 71 HA 0.09 0.05 0.57 -0.75 4.56 4.51 1x4dA5 TYR 71 HB2 0.34 -0.05 -0.00 -0.04 3.06 3.31 1x4dA5 TYR 71 HB3 -0.13 0.24 0.06 -0.04 2.98 3.11 1x4dA5 TYR 71 HD2 0.12 0.03 -0.13 -0.04 7.15 7.13 1x4dA5 TYR 71 HE2 0.09 -0.06 -0.08 -0.04 6.85 6.76 1x4dA5 TYR 72 H 0.19 0.49 -0.12 -0.55 8.29 8.30 1x4dA5 TYR 72 HA -0.14 0.33 0.76 -0.75 4.56 4.76 1x4dA5 TYR 72 HB2 0.00 -0.06 0.16 -0.04 3.06 3.12 1x4dA5 TYR 72 HB3 -0.00 0.15 0.29 -0.04 2.98 3.38 1x4dA5 TYR 72 HD2 -0.01 0.00 0.08 -0.04 7.15 7.18 1x4dA5 TYR 72 HE2 0.02 0.07 0.12 -0.04 6.85 7.02 1x4dA5 THR 73 H 0.02 0.24 -0.08 -0.55 8.28 7.90 1x4dA5 THR 73 HA -0.38 0.09 0.55 -0.75 4.39 3.90 1x4dA5 THR 73 HB 0.05 0.00 0.10 -0.04 4.32 4.42 1x4dA5 THR 73 HG23 -0.00 0.03 -0.01 -0.04 1.22 1.19 1x4dA5 THR 74 H -0.10 0.22 -0.22 -0.55 8.28 7.64 1x4dA5 THR 74 HA -0.09 0.09 0.66 -0.75 4.39 4.30 1x4dA5 THR 74 HB -0.05 -0.06 0.08 -0.04 4.32 4.25 1x4dA5 THR 74 HG23 -0.01 0.02 0.03 -0.04 1.22 1.21 1x4dA5 THR 75 H -0.27 0.14 -0.48 -0.55 8.28 7.12 1x4dA5 THR 75 HA -0.19 0.11 0.71 -0.75 4.39 4.26 1x4dA5 THR 75 HB -0.85 0.21 0.07 -0.04 4.32 3.71 1x4dA5 THR 75 HG23 -0.20 -0.00 -0.07 -0.04 1.22 0.91 1x4dA5 PRO 76 HA -0.12 0.10 0.49 -0.51 4.44 4.40 1x4dA5 PRO 76 HB2 -0.02 -0.03 -0.05 -0.04 2.28 2.14 1x4dA5 PRO 76 HB3 -0.07 0.03 0.08 -0.04 2.02 2.02 1x4dA5 PRO 76 HG2 -0.04 -0.01 0.13 -0.04 2.03 2.07 1x4dA5 PRO 76 HG3 -0.05 0.02 0.08 -0.04 2.03 2.03 1x4dA5 PRO 76 HD2 -0.11 0.08 0.22 -0.04 3.68 3.83 1x4dA5 PRO 76 HD3 -0.11 0.16 0.11 -0.04 3.65 3.76 1x4dA5 ALA 77 H 0.10 0.20 0.21 -0.55 8.40 8.36 1x4dA5 ALA 77 HA 0.14 0.15 0.67 -0.75 4.34 4.55 1x4dA5 ALA 77 HB3 0.18 0.01 0.08 -0.04 1.41 1.64 1x4dA5 LEU 78 H 0.07 0.31 0.03 -0.55 8.37 8.23 1x4dA5 LEU 78 HA 0.06 0.19 0.46 -0.75 4.35 4.31 1x4dA5 LEU 78 HB2 0.05 -0.01 0.03 -0.04 1.64 1.67 1x4dA5 LEU 78 HB3 0.05 -0.04 -0.43 -0.04 1.64 1.18 1x4dA5 LEU 78 HG 0.03 0.06 -0.22 -0.04 1.64 1.47 1x4dA5 LEU 78 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 1x4dA5 LEU 78 HD23 0.03 -0.02 -0.37 -0.04 0.89 0.49 1x4dA5 VAL 79 H 0.07 0.70 0.25 -0.55 8.24 8.70 1x4dA5 VAL 79 HA -0.02 0.09 0.72 -0.75 4.13 4.17 1x4dA5 VAL 79 HB 0.11 0.08 0.11 -0.04 2.12 2.38 1x4dA5 VAL 79 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.75 1x4dA5 VAL 79 HG23 -0.00 0.03 -0.18 -0.04 0.95 0.77 1x4dA5 PHE 80 H -0.07 0.23 0.13 -0.55 8.34 8.08 1x4dA5 PHE 80 HA 0.04 0.01 0.30 -0.75 4.62 4.22 1x4dA5 PHE 80 HB2 0.05 0.13 -0.46 -0.04 3.15 2.83 1x4dA5 PHE 80 HB3 0.03 0.03 0.13 -0.04 3.06 3.22 1x4dA5 PHE 80 HD2 0.06 0.07 -0.10 -0.04 7.28 7.27 1x4dA5 PHE 80 HE2 0.06 -0.04 -0.13 -0.04 7.38 7.23 1x4dA5 PHE 80 HZ 0.06 -0.34 -0.11 -0.04 7.32 6.89 1x4dA5 GLY 81 H 0.11 0.08 -1.10 -0.55 8.43 6.98 1x4dA5 GLY 81 HA2 0.07 0.01 0.16 -0.51 4.01 3.74 1x4dA5 GLY 81 HA3 0.09 0.20 0.80 -0.51 4.01 4.59 1x4dA5 LYS 82 H 0.12 0.42 -0.25 -0.55 8.42 8.15 1x4dA5 LYS 82 HA 0.05 0.20 0.90 -0.75 4.32 4.71 1x4dA5 LYS 82 HB2 0.04 0.11 0.08 -0.04 1.87 2.07 1x4dA5 LYS 82 HB3 0.05 -0.05 -0.02 -0.04 1.79 1.72 1x4dA5 LYS 82 HG2 0.11 0.14 0.16 -0.04 1.46 1.84 1x4dA5 LYS 82 HG3 0.07 -0.01 0.03 -0.04 1.46 1.50 1x4dA5 LYS 82 HD2 0.05 -0.02 -0.08 -0.04 1.69 1.60 1x4dA5 LYS 82 HD3 0.15 -0.05 -0.17 -0.04 1.68 1.57 1x4dA5 LYS 82 HE2 0.23 -0.04 -0.01 -0.04 2.99 3.13 1x4dA5 LYS 82 HE3 0.06 -0.04 0.00 -0.04 2.99 2.98 1x4dA5 PRO 83 HA 0.05 0.10 0.42 -0.51 4.44 4.51 1x4dA5 PRO 83 HB2 0.04 0.08 0.00 -0.04 2.28 2.36 1x4dA5 PRO 83 HB3 0.03 0.00 0.06 -0.04 2.02 2.08 1x4dA5 PRO 83 HG2 0.03 0.02 0.10 -0.04 2.03 2.13 1x4dA5 PRO 83 HG3 0.02 0.02 0.08 -0.04 2.03 2.12 1x4dA5 PRO 83 HD2 0.03 0.07 0.25 -0.04 3.68 3.99 1x4dA5 PRO 83 HD3 0.03 0.16 0.20 -0.04 3.65 4.01 1x4dA5 VAL 84 H 0.07 0.32 0.31 -0.55 8.24 8.40 1x4dA5 VAL 84 HA 0.02 0.16 0.84 -0.75 4.13 4.39 1x4dA5 VAL 84 HB 0.02 0.19 0.20 -0.04 2.12 2.49 1x4dA5 VAL 84 HG13 0.09 0.01 -0.35 -0.04 0.97 0.68 1x4dA5 VAL 84 HG23 -0.00 0.05 -0.08 -0.04 0.95 0.88 1x4dA5 ARG 85 H -0.11 0.51 0.27 -0.55 8.46 8.57 1x4dA5 ARG 85 HA -0.34 0.21 1.02 -0.75 4.34 4.48 1x4dA5 ARG 85 HB2 -0.21 -0.06 0.04 -0.04 1.90 1.63 1x4dA5 ARG 85 HB3 -0.56 -0.02 -0.07 -0.04 1.80 1.11 1x4dA5 ARG 85 HG2 -0.04 0.12 -0.02 -0.04 1.67 1.69 1x4dA5 ARG 85 HG3 -0.05 -0.02 -0.09 -0.04 1.67 1.46 1x4dA5 ARG 85 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.08 1x4dA5 ARG 85 HD3 -0.42 0.02 -0.05 -0.04 3.22 2.73 1x4dA5 VAL 86 H -1.43 0.23 0.18 -0.55 8.24 6.67 1x4dA5 VAL 86 HA -0.43 0.25 1.09 -0.75 4.13 4.29 1x4dA5 VAL 86 HB -0.68 -0.01 0.19 -0.04 2.12 1.58 1x4dA5 VAL 86 HG13 -0.14 0.02 -0.14 -0.04 0.97 0.66 1x4dA5 VAL 86 HG23 -0.17 0.04 -0.18 -0.04 0.95 0.60 1x4dA5 HIS 87 H -0.21 0.71 0.33 -0.55 8.41 8.70 1x4dA5 HIS 87 HA -0.07 0.21 0.93 -0.75 4.63 4.95 1x4dA5 HIS 87 HB2 0.03 -0.02 0.02 -0.04 3.26 3.25 1x4dA5 HIS 87 HB3 0.03 -0.04 0.06 -0.04 3.20 3.21 1x4dA5 HIS 87 HD2 -0.08 0.24 0.03 -0.04 6.97 7.12 1x4dA5 HIS 87 HE1 -0.00 -0.00 -0.06 -0.04 7.75 7.63 1x4dA5 LEU 88 H 0.11 0.19 0.11 -0.55 8.37 8.23 1x4dA5 LEU 88 HA 0.07 0.14 0.99 -0.75 4.35 4.80 1x4dA5 LEU 88 HB2 0.05 -0.01 0.08 -0.04 1.64 1.71 1x4dA5 LEU 88 HB3 0.04 0.01 0.26 -0.04 1.64 1.92 1x4dA5 LEU 88 HG 0.03 -0.02 -0.03 -0.04 1.64 1.57 1x4dA5 LEU 88 HD13 0.03 0.04 -0.06 -0.04 0.93 0.90 1x4dA5 LEU 88 HD23 0.02 -0.02 -0.35 -0.04 0.89 0.50 1x4dA5 SER 89 H 0.16 0.08 0.26 -0.55 8.46 8.41 1x4dA5 SER 89 HA 0.06 0.07 0.48 -0.75 4.49 4.35 1x4dA5 SER 89 HB2 0.24 0.03 0.10 -0.04 3.95 4.27 1x4dA5 SER 89 HB3 0.02 -0.12 0.03 -0.04 3.93 3.82 1x4dA5 GLN 90 H -0.03 0.10 -0.02 -0.55 8.47 7.98 1x4dA5 GLN 90 HA 0.00 0.10 0.48 -0.75 4.36 4.19 1x4dA5 GLN 90 HB2 -0.01 -0.07 0.05 -0.04 2.15 2.08 1x4dA5 GLN 90 HB3 0.00 0.19 -0.21 -0.04 2.02 1.96 1x4dA5 GLN 90 HG2 -0.03 -0.05 0.09 -0.04 2.40 2.37 1x4dA5 GLN 90 HG3 -0.02 -0.02 0.07 -0.04 2.39 2.38 1x4dA5 GLN 90 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 1x4dA5 GLN 90 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 1x4dA5 LYS 91 H -0.05 0.21 -0.06 -0.55 8.42 7.97 1x4dA5 LYS 91 HA -0.12 0.19 0.57 -0.75 4.32 4.21 1x4dA5 LYS 91 HB2 -0.38 -0.09 0.14 -0.04 1.87 1.49 1x4dA5 LYS 91 HB3 -0.24 0.08 -0.20 -0.04 1.79 1.39 1x4dA5 LYS 91 HG2 -0.35 -0.07 -0.15 -0.04 1.46 0.85 1x4dA5 LYS 91 HG3 -0.85 0.05 -0.26 -0.04 1.46 0.36 1x4dA5 LYS 91 HD2 -1.10 0.01 -0.08 -0.04 1.69 0.48 1x4dA5 LYS 91 HD3 -0.52 0.04 -0.04 -0.04 1.68 1.12 1x4dA5 LYS 91 HE2 -0.35 0.05 -0.05 -0.04 2.99 2.59 1x4dA5 LYS 91 HE3 -0.26 -0.04 -0.08 -0.04 2.99 2.56 1x4dA5 TYR 92 H -0.33 0.13 0.04 -0.55 8.29 7.58 1x4dA5 TYR 92 HA -0.08 0.03 0.27 -0.75 4.56 4.03 1x4dA5 TYR 92 HB2 -0.12 0.14 -0.26 -0.04 3.06 2.78 1x4dA5 TYR 92 HB3 -0.07 0.01 -0.05 -0.04 2.98 2.83 1x4dA5 TYR 92 HD2 -0.26 0.03 -0.13 -0.04 7.15 6.75 1x4dA5 TYR 92 HE2 -0.76 0.01 -0.08 -0.04 6.85 5.98 1x4dA5 LYS 93 H 0.02 0.07 -0.05 -0.55 8.42 7.90 1x4dA5 LYS 93 HA 0.02 0.03 0.31 -0.75 4.32 3.92 1x4dA5 LYS 93 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.85 1x4dA5 LYS 93 HB3 0.01 0.02 0.15 -0.04 1.79 1.93 1x4dA5 LYS 93 HG2 0.00 0.03 -0.08 -0.04 1.46 1.37 1x4dA5 LYS 93 HG3 0.01 0.00 -0.07 -0.04 1.46 1.36 1x4dA5 LYS 93 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.60 1x4dA5 LYS 93 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1x4dA5 LYS 93 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.92 1x4dA5 LYS 93 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.92 1x4dA5 ARG 94 H 0.03 0.16 0.20 -0.55 8.46 8.30 1x4dA5 ARG 94 HA 0.02 -0.01 0.34 -0.75 4.34 3.93 1x4dA5 ARG 94 HB2 0.01 -0.08 -0.46 -0.04 1.90 1.33 1x4dA5 ARG 94 HB3 0.01 0.02 0.12 -0.04 1.80 1.90 1x4dA5 ARG 94 HG2 0.01 0.04 -0.09 -0.04 1.67 1.58 1x4dA5 ARG 94 HG3 0.01 -0.00 -0.01 -0.04 1.67 1.63 1x4dA5 ARG 94 HD2 0.01 -0.05 -0.10 -0.04 3.22 3.03 1x4dA5 ARG 94 HD3 0.01 0.01 -0.05 -0.04 3.22 3.14 1x4dA5 ILE 95 H 0.01 0.10 0.01 -0.55 8.25 7.81 1x4dA5 ILE 95 HA -0.04 0.01 0.41 -0.75 4.18 3.81 1x4dA5 ILE 95 HB -0.03 0.01 0.02 -0.04 1.89 1.84 1x4dA5 ILE 95 HG12 -0.19 -0.06 -0.11 -0.04 1.49 1.09 1x4dA5 ILE 95 HG13 0.01 0.08 -0.06 -0.04 1.21 1.20 1x4dA5 ILE 95 HG23 -0.13 -0.02 -0.18 -0.04 0.93 0.55 1x4dA5 ILE 95 HD13 -0.03 -0.00 -0.15 -0.04 0.88 0.66 1x4dA5 LYS 96 H -0.05 0.09 0.12 -0.55 8.42 8.03 1x4dA5 LYS 96 HA -0.03 -0.07 0.42 -0.75 4.32 3.89 1x4dA5 LYS 96 HB2 -0.04 0.16 -0.10 -0.04 1.87 1.85 1x4dA5 LYS 96 HB3 -0.03 -0.01 0.08 -0.04 1.79 1.80 1x4dA5 LYS 96 HG2 -0.05 -0.01 0.04 -0.04 1.46 1.40 1x4dA5 LYS 96 HG3 -0.08 -0.07 0.00 -0.04 1.46 1.28 1x4dA5 LYS 96 HD2 -0.13 0.04 -0.04 -0.04 1.69 1.52 1x4dA5 LYS 96 HD3 -0.07 0.03 0.00 -0.04 1.68 1.60 1x4dA5 LYS 96 HE2 -0.07 0.00 0.02 -0.04 2.99 2.90 1x4dA5 LYS 96 HE3 -0.07 -0.02 0.02 -0.04 2.99 2.87 1x4dA5 SER 97 H -0.01 0.11 0.10 -0.55 8.46 8.11 1x4dA5 SER 97 HA -0.00 0.24 0.83 -0.75 4.49 4.81 1x4dA5 SER 97 HB2 0.00 -0.03 0.08 -0.04 3.95 3.97 1x4dA5 SER 97 HB3 0.00 0.03 -0.23 -0.04 3.93 3.70 1x4dA5 GLY 98 H -0.01 -0.08 0.05 -0.55 8.43 7.85 1x4dA5 GLY 98 HA2 -0.00 0.01 0.29 -0.51 4.01 3.80 1x4dA5 GLY 98 HA3 -0.00 0.28 0.86 -0.51 4.01 4.63 1x4dA5 PRO 99 HA -0.00 0.02 0.45 -0.51 4.44 4.40 1x4dA5 PRO 99 HB2 0.00 0.03 0.11 -0.04 2.28 2.38 1x4dA5 PRO 99 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 1x4dA5 PRO 99 HG2 0.00 0.05 0.17 -0.04 2.03 2.21 1x4dA5 PRO 99 HG3 0.00 0.04 0.11 -0.04 2.03 2.13 1x4dA5 PRO 99 HD2 0.00 0.16 0.20 -0.04 3.68 3.99 1x4dA5 PRO 99 HD3 -0.00 0.09 0.17 -0.04 3.65 3.87 1x4dA5 SER 100 H 0.00 0.28 0.25 -0.55 8.46 8.44 1x4dA5 SER 100 HA 0.00 0.06 0.57 -0.75 4.49 4.36 1x4dA5 SER 100 HB2 0.00 0.04 -0.44 -0.04 3.95 3.50 1x4dA5 SER 100 HB3 0.00 -0.04 -0.13 -0.04 3.93 3.72 1x4dA5 SER 101 H 0.00 0.24 0.06 -0.55 8.46 8.22 1x4dA5 SER 101 HA 0.00 0.12 0.72 -0.75 4.49 4.58 1x4dA5 SER 101 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 1x4dA5 SER 101 HB3 0.00 0.02 0.00 -0.04 3.93 3.91 1x4dA5 GLY 102 H 0.00 0.19 0.02 -0.55 8.43 8.09 1x4dA5 GLY 102 HA2 -0.00 0.06 0.19 -0.51 4.01 3.75 1x4dA5 GLY 102 HA3 -0.00 0.08 0.17 -0.51 4.01 3.75