============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 12 1.000 4.863 -4.787 5.737 -99.200 -91.000 TYR 16 0.840 2.317 3.670 -8.156 -99.200 -91.000 TRP 54 1.040 -1.178 -9.278 0.871 -99.200 -91.000 TRP6 54 1.020 -0.212 -8.485 2.871 -99.200 -91.000 HIS 69 0.900 2.269 -14.797 13.416 -99.200 -91.000 TYR 77 0.840 3.654 -6.885 -6.363 -99.200 -91.000 HIS 91 0.900 -1.355 18.665 -5.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dzmA4 GLY 1 HA2 0.00 -0.01 0.18 -0.51 4.01 3.67 2dzmA4 GLY 1 HA3 0.00 -0.05 0.17 -0.51 4.01 3.62 2dzmA4 SER 2 H 0.00 0.19 -0.00 -0.55 8.46 8.10 2dzmA4 SER 2 HA 0.00 0.16 0.96 -0.75 4.49 4.86 2dzmA4 SER 2 HB2 0.00 0.02 0.12 -0.04 3.95 4.05 2dzmA4 SER 2 HB3 0.00 -0.08 0.03 -0.04 3.93 3.84 2dzmA4 SER 3 H 0.00 0.22 0.02 -0.55 8.46 8.16 2dzmA4 SER 3 HA 0.00 0.06 0.33 -0.75 4.49 4.13 2dzmA4 SER 3 HB2 0.00 0.03 0.11 -0.04 3.95 4.05 2dzmA4 SER 3 HB3 0.01 -0.06 0.01 -0.04 3.93 3.84 2dzmA4 GLY 4 H 0.01 -0.04 -0.42 -0.55 8.43 7.43 2dzmA4 GLY 4 HA2 0.01 -0.04 0.31 -0.51 4.01 3.78 2dzmA4 GLY 4 HA3 0.01 0.21 0.49 -0.51 4.01 4.21 2dzmA4 SER 5 H 0.01 0.17 0.02 -0.55 8.46 8.11 2dzmA4 SER 5 HA 0.01 0.06 0.46 -0.75 4.49 4.27 2dzmA4 SER 5 HB2 0.01 0.02 0.09 -0.04 3.95 4.04 2dzmA4 SER 5 HB3 0.02 0.07 0.07 -0.04 3.93 4.04 2dzmA4 SER 6 H 0.01 0.47 -0.68 -0.55 8.46 7.71 2dzmA4 SER 6 HA 0.01 0.04 0.31 -0.75 4.49 4.10 2dzmA4 SER 6 HB2 0.01 0.08 0.09 -0.04 3.95 4.09 2dzmA4 SER 6 HB3 0.01 -0.06 0.03 -0.04 3.93 3.87 2dzmA4 GLY 7 H 0.02 -0.02 -0.24 -0.55 8.43 7.64 2dzmA4 GLY 7 HA2 0.02 0.13 0.44 -0.51 4.01 4.09 2dzmA4 GLY 7 HA3 0.02 -0.14 0.36 -0.51 4.01 3.75 2dzmA4 ARG 8 H 0.03 0.05 0.16 -0.55 8.46 8.15 2dzmA4 ARG 8 HA 0.02 0.27 0.88 -0.75 4.34 4.75 2dzmA4 ARG 8 HB2 0.02 0.07 0.07 -0.04 1.90 2.02 2dzmA4 ARG 8 HB3 0.02 0.07 -0.08 -0.04 1.80 1.77 2dzmA4 ARG 8 HG2 0.04 -0.14 0.05 -0.04 1.67 1.58 2dzmA4 ARG 8 HG3 0.04 0.03 -0.21 -0.04 1.67 1.49 2dzmA4 ARG 8 HD2 0.03 0.05 -0.07 -0.04 3.22 3.19 2dzmA4 ARG 8 HD3 0.02 0.04 -0.04 -0.04 3.22 3.20 2dzmA4 MET 9 H 0.02 0.19 0.11 -0.55 8.47 8.25 2dzmA4 MET 9 HA 0.05 0.01 0.50 -0.75 4.52 4.32 2dzmA4 MET 9 HB2 0.02 0.05 0.01 -0.04 2.15 2.19 2dzmA4 MET 9 HB3 0.04 -0.01 -0.09 -0.04 2.03 1.93 2dzmA4 MET 9 HG2 0.03 -0.03 -0.11 -0.04 2.63 2.47 2dzmA4 MET 9 HG3 0.02 0.06 -0.04 -0.04 2.56 2.56 2dzmA4 MET 9 HE3 0.04 -0.04 -0.25 -0.04 2.10 1.81 2dzmA4 LEU 10 H 0.11 0.05 -0.03 -0.55 8.37 7.96 2dzmA4 LEU 10 HA -0.01 0.28 0.94 -0.75 4.35 4.80 2dzmA4 LEU 10 HB2 0.39 0.10 0.13 -0.04 1.64 2.22 2dzmA4 LEU 10 HB3 0.04 0.07 -0.12 -0.04 1.64 1.58 2dzmA4 LEU 10 HG 0.11 -0.13 -0.26 -0.04 1.64 1.33 2dzmA4 LEU 10 HD13 0.24 -0.01 -0.13 -0.04 0.93 0.99 2dzmA4 LEU 10 HD23 0.02 0.09 -0.19 -0.04 0.89 0.77 2dzmA4 ASP 11 H -0.10 0.39 0.19 -0.55 8.40 8.33 2dzmA4 ASP 11 HA 0.03 0.24 0.76 -0.75 4.63 4.91 2dzmA4 ASP 11 HB2 -0.03 -0.02 0.11 -0.04 2.71 2.73 2dzmA4 ASP 11 HB3 -0.09 0.00 0.25 -0.04 2.70 2.82 2dzmA4 PHE 12 H 0.17 0.63 0.37 -0.55 8.34 8.95 2dzmA4 PHE 12 HA -0.03 0.15 0.87 -0.75 4.62 4.85 2dzmA4 PHE 12 HB2 -0.02 -0.02 0.06 -0.04 3.15 3.13 2dzmA4 PHE 12 HB3 -0.06 -0.03 -0.14 -0.04 3.06 2.79 2dzmA4 PHE 12 HD2 -0.06 0.09 -0.22 -0.04 7.28 7.04 2dzmA4 PHE 12 HE2 0.01 0.00 -0.14 -0.04 7.38 7.21 2dzmA4 PHE 12 HZ 0.12 -0.05 -0.14 -0.04 7.32 7.21 2dzmA4 ARG 13 H 0.02 0.41 0.02 -0.55 8.46 8.35 2dzmA4 ARG 13 HA 0.04 0.21 0.80 -0.75 4.34 4.65 2dzmA4 ARG 13 HB2 0.01 0.00 0.06 -0.04 1.90 1.92 2dzmA4 ARG 13 HB3 0.01 -0.01 0.33 -0.04 1.80 2.09 2dzmA4 ARG 13 HG2 0.02 -0.01 -0.06 -0.04 1.67 1.58 2dzmA4 ARG 13 HG3 0.03 0.00 -0.35 -0.04 1.67 1.31 2dzmA4 ARG 13 HD2 0.02 0.01 -0.19 -0.04 3.22 3.02 2dzmA4 ARG 13 HD3 0.03 0.06 -0.31 -0.04 3.22 2.95 2dzmA4 VAL 14 H 0.05 0.78 0.23 -0.55 8.24 8.75 2dzmA4 VAL 14 HA 0.02 0.13 0.48 -0.75 4.13 4.02 2dzmA4 VAL 14 HB 0.02 0.04 0.17 -0.04 2.12 2.31 2dzmA4 VAL 14 HG13 -0.02 -0.03 -0.26 -0.04 0.97 0.62 2dzmA4 VAL 14 HG23 -0.03 -0.02 -0.20 -0.04 0.95 0.66 2dzmA4 GLU 15 H 0.10 0.89 0.34 -0.55 8.60 9.38 2dzmA4 GLU 15 HA 0.08 0.02 0.57 -0.75 4.29 4.20 2dzmA4 GLU 15 HB2 0.06 0.02 0.07 -0.04 2.09 2.19 2dzmA4 GLU 15 HB3 0.10 -0.01 0.21 -0.04 1.99 2.25 2dzmA4 GLU 15 HG2 0.05 0.06 -0.29 -0.04 2.34 2.12 2dzmA4 GLU 15 HG3 0.03 -0.03 -0.07 -0.04 2.34 2.23 2dzmA4 TYR 16 H 0.15 0.48 0.17 -0.55 8.29 8.54 2dzmA4 TYR 16 HA 0.03 0.19 0.96 -0.75 4.56 5.00 2dzmA4 TYR 16 HB2 0.02 -0.06 -0.08 -0.04 3.06 2.90 2dzmA4 TYR 16 HB3 0.01 0.12 0.10 -0.04 2.98 3.17 2dzmA4 TYR 16 HD2 0.02 0.14 0.10 -0.04 7.15 7.36 2dzmA4 TYR 16 HE2 0.01 0.04 -0.00 -0.04 6.85 6.86 2dzmA4 ARG 17 H -0.49 0.16 0.12 -0.55 8.46 7.70 2dzmA4 ARG 17 HA -0.17 0.06 0.29 -0.75 4.34 3.76 2dzmA4 ARG 17 HB2 -0.92 -0.07 0.16 -0.04 1.90 1.04 2dzmA4 ARG 17 HB3 -0.30 0.05 -0.00 -0.04 1.80 1.51 2dzmA4 ARG 17 HG2 -0.15 0.03 0.05 -0.04 1.67 1.56 2dzmA4 ARG 17 HG3 -0.12 0.02 0.05 -0.04 1.67 1.58 2dzmA4 ARG 17 HD2 -0.05 -0.04 0.13 -0.04 3.22 3.22 2dzmA4 ARG 17 HD3 -0.10 -0.01 0.11 -0.04 3.22 3.17 2dzmA4 ASP 18 H -0.60 0.03 -0.12 -0.55 8.40 7.16 2dzmA4 ASP 18 HA -0.10 0.02 0.33 -0.75 4.63 4.12 2dzmA4 ASP 18 HB2 -0.01 0.02 -0.03 -0.04 2.71 2.65 2dzmA4 ASP 18 HB3 -0.07 0.00 0.07 -0.04 2.70 2.66 2dzmA4 ARG 19 H 0.00 0.09 -0.15 -0.55 8.46 7.85 2dzmA4 ARG 19 HA -0.00 0.13 0.39 -0.75 4.34 4.11 2dzmA4 ARG 19 HB2 0.01 -0.11 0.14 -0.04 1.90 1.90 2dzmA4 ARG 19 HB3 0.00 0.24 -0.03 -0.04 1.80 1.97 2dzmA4 ARG 19 HG2 0.03 -0.05 -0.30 -0.04 1.67 1.31 2dzmA4 ARG 19 HG3 0.05 -0.03 -0.42 -0.04 1.67 1.23 2dzmA4 ARG 19 HD2 0.03 -0.02 -0.15 -0.04 3.22 3.03 2dzmA4 ARG 19 HD3 0.02 0.03 -0.11 -0.04 3.22 3.12 2dzmA4 ASN 20 H 0.02 0.16 0.12 -0.55 8.53 8.29 2dzmA4 ASN 20 HA 0.07 0.32 0.98 -0.75 4.76 5.37 2dzmA4 ASN 20 HB2 0.03 -0.02 0.09 -0.04 2.88 2.93 2dzmA4 ASN 20 HB3 0.04 0.01 -0.18 -0.04 2.79 2.61 2dzmA4 ASN 20 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 2dzmA4 ASN 20 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 2dzmA4 VAL 21 H 0.06 0.47 0.28 -0.55 8.24 8.50 2dzmA4 VAL 21 HA 0.03 0.12 0.76 -0.75 4.13 4.29 2dzmA4 VAL 21 HB 0.05 0.03 -0.01 -0.04 2.12 2.15 2dzmA4 VAL 21 HG13 0.03 -0.00 -0.01 -0.04 0.97 0.95 2dzmA4 VAL 21 HG23 0.03 -0.00 -0.00 -0.04 0.95 0.93 2dzmA4 ASP 22 H 0.03 0.15 0.19 -0.55 8.40 8.21 2dzmA4 ASP 22 HA 0.05 0.24 0.88 -0.75 4.63 5.05 2dzmA4 ASP 22 HB2 0.02 0.02 0.03 -0.04 2.71 2.74 2dzmA4 ASP 22 HB3 0.03 -0.01 0.04 -0.04 2.70 2.71 2dzmA4 VAL 23 H 0.09 0.42 0.35 -0.55 8.24 8.55 2dzmA4 VAL 23 HA 0.05 0.18 0.91 -0.75 4.13 4.51 2dzmA4 VAL 23 HB 0.11 -0.01 0.07 -0.04 2.12 2.25 2dzmA4 VAL 23 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 2dzmA4 VAL 23 HG23 0.01 0.06 -0.26 -0.04 0.95 0.72 2dzmA4 VAL 24 H 0.05 0.22 0.11 -0.55 8.24 8.07 2dzmA4 VAL 24 HA 0.13 0.42 0.92 -0.75 4.13 4.85 2dzmA4 VAL 24 HB 0.04 0.01 0.05 -0.04 2.12 2.18 2dzmA4 VAL 24 HG13 0.05 -0.03 -0.18 -0.04 0.97 0.76 2dzmA4 VAL 24 HG23 0.04 0.05 -0.22 -0.04 0.95 0.79 2dzmA4 LEU 25 H 0.16 0.43 0.18 -0.55 8.37 8.59 2dzmA4 LEU 25 HA 0.05 0.07 0.69 -0.75 4.35 4.41 2dzmA4 LEU 25 HB2 0.01 -0.04 0.07 -0.04 1.64 1.64 2dzmA4 LEU 25 HB3 0.01 0.03 -0.30 -0.04 1.64 1.35 2dzmA4 LEU 25 HG 0.05 0.15 -0.20 -0.04 1.64 1.59 2dzmA4 LEU 25 HD13 -0.10 -0.02 -0.15 -0.04 0.93 0.63 2dzmA4 LEU 25 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.77 2dzmA4 GLU 26 H 0.04 0.12 0.12 -0.55 8.60 8.34 2dzmA4 GLU 26 HA 0.06 0.38 0.52 -0.75 4.29 4.49 2dzmA4 GLU 26 HB2 0.03 0.06 0.11 -0.04 2.09 2.25 2dzmA4 GLU 26 HB3 0.03 -0.14 0.06 -0.04 1.99 1.89 2dzmA4 GLU 26 HG2 0.03 -0.13 0.15 -0.04 2.34 2.36 2dzmA4 GLU 26 HG3 0.04 0.31 0.05 -0.04 2.34 2.69 2dzmA4 ASP 27 H 0.06 0.28 0.22 -0.55 8.40 8.41 2dzmA4 ASP 27 HA 0.08 0.12 0.39 -0.75 4.63 4.48 2dzmA4 ASP 27 HB2 0.04 -0.06 0.08 -0.04 2.71 2.74 2dzmA4 ASP 27 HB3 0.08 0.13 0.10 -0.04 2.70 2.96 2dzmA4 THR 28 H 0.03 -0.06 -0.71 -0.55 8.28 6.99 2dzmA4 THR 28 HA -0.00 0.09 0.48 -0.75 4.39 4.21 2dzmA4 THR 28 HB 0.00 0.05 -0.00 -0.04 4.32 4.33 2dzmA4 THR 28 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 2dzmA4 CYS 29 H 0.01 0.29 -0.21 -0.55 8.50 8.05 2dzmA4 CYS 29 HA -0.01 0.04 0.41 -0.75 4.58 4.26 2dzmA4 CYS 29 HB2 0.01 0.22 0.01 -0.04 2.97 3.17 2dzmA4 CYS 29 HB3 -0.02 0.00 -0.01 -0.04 2.97 2.90 2dzmA4 THR 30 H -0.03 0.09 0.21 -0.55 8.28 8.00 2dzmA4 THR 30 HA -0.05 0.12 0.84 -0.75 4.39 4.54 2dzmA4 THR 30 HB -0.04 -0.16 0.15 -0.04 4.32 4.23 2dzmA4 THR 30 HG23 -0.06 0.00 0.02 -0.04 1.22 1.13 2dzmA4 VAL 31 H -0.09 0.79 0.36 -0.55 8.24 8.75 2dzmA4 VAL 31 HA 0.06 0.03 0.28 -0.75 4.13 3.75 2dzmA4 VAL 31 HB -0.05 -0.01 -0.09 -0.04 2.12 1.94 2dzmA4 VAL 31 HG13 -0.53 -0.02 -0.15 -0.04 0.97 0.22 2dzmA4 VAL 31 HG23 -0.18 -0.03 -0.12 -0.04 0.95 0.57 2dzmA4 GLY 32 H -0.04 0.20 -0.39 -0.55 8.43 7.65 2dzmA4 GLY 32 HA2 0.00 0.07 0.43 -0.51 4.01 4.01 2dzmA4 GLY 32 HA3 -0.02 0.10 0.31 -0.51 4.01 3.89 2dzmA4 GLU 33 H -0.03 0.33 -0.16 -0.55 8.60 8.19 2dzmA4 GLU 33 HA -0.03 0.02 0.37 -0.75 4.29 3.89 2dzmA4 GLU 33 HB2 -0.03 -0.03 0.20 -0.04 2.09 2.19 2dzmA4 GLU 33 HB3 -0.04 0.02 0.04 -0.04 1.99 1.96 2dzmA4 GLU 33 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.30 2dzmA4 GLU 33 HG3 -0.03 0.01 -0.08 -0.04 2.34 2.20 2dzmA4 ILE 34 H -0.06 0.26 -0.23 -0.55 8.25 7.68 2dzmA4 ILE 34 HA -0.10 -0.00 0.23 -0.75 4.18 3.55 2dzmA4 ILE 34 HB -0.07 0.16 -0.03 -0.04 1.89 1.91 2dzmA4 ILE 34 HG12 -0.36 -0.02 -0.06 -0.04 1.49 1.01 2dzmA4 ILE 34 HG13 -0.15 0.01 -0.03 -0.04 1.21 0.99 2dzmA4 ILE 34 HG23 -0.21 -0.01 -0.14 -0.04 0.93 0.54 2dzmA4 ILE 34 HD13 -0.57 0.00 -0.09 -0.04 0.88 0.18 2dzmA4 LYS 35 H -0.03 0.30 -0.71 -0.55 8.42 7.43 2dzmA4 LYS 35 HA -0.06 0.02 0.39 -0.75 4.32 3.92 2dzmA4 LYS 35 HB2 -0.02 0.09 0.26 -0.04 1.87 2.15 2dzmA4 LYS 35 HB3 -0.03 -0.04 0.06 -0.04 1.79 1.74 2dzmA4 LYS 35 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.36 2dzmA4 LYS 35 HG3 0.01 0.10 0.13 -0.04 1.46 1.66 2dzmA4 LYS 35 HD2 0.03 -0.06 0.04 -0.04 1.69 1.66 2dzmA4 LYS 35 HD3 -0.00 -0.02 0.07 -0.04 1.68 1.69 2dzmA4 LYS 35 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.93 2dzmA4 LYS 35 HE3 0.02 -0.13 0.07 -0.04 2.99 2.91 2dzmA4 GLN 36 H -0.03 0.31 0.16 -0.55 8.47 8.36 2dzmA4 GLN 36 HA -0.03 -0.00 0.41 -0.75 4.36 3.99 2dzmA4 GLN 36 HB2 -0.02 -0.01 0.16 -0.04 2.15 2.23 2dzmA4 GLN 36 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 2dzmA4 GLN 36 HG2 -0.02 0.00 0.00 -0.04 2.40 2.35 2dzmA4 GLN 36 HG3 -0.02 0.01 0.00 -0.04 2.39 2.34 2dzmA4 GLN 36 HE21 -0.02 0.01 0.03 -0.04 6.97 6.95 2dzmA4 GLN 36 HE22 -0.02 -0.03 0.03 -0.04 7.69 7.64 2dzmA4 ILE 37 H -0.03 0.73 -0.32 -0.55 8.25 8.08 2dzmA4 ILE 37 HA -0.02 0.02 0.35 -0.75 4.18 3.77 2dzmA4 ILE 37 HB -0.04 0.12 -0.01 -0.04 1.89 1.92 2dzmA4 ILE 37 HG12 -0.02 0.00 -0.07 -0.04 1.49 1.37 2dzmA4 ILE 37 HG13 -0.03 0.07 -0.19 -0.04 1.21 1.02 2dzmA4 ILE 37 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 2dzmA4 ILE 37 HD13 -0.04 -0.04 -0.28 -0.04 0.88 0.47 2dzmA4 LEU 38 H -0.05 0.61 -0.11 -0.55 8.37 8.28 2dzmA4 LEU 38 HA -0.03 0.01 0.33 -0.75 4.35 3.91 2dzmA4 LEU 38 HB2 -0.07 0.24 0.17 -0.04 1.64 1.94 2dzmA4 LEU 38 HB3 -0.08 -0.07 -0.02 -0.04 1.64 1.43 2dzmA4 LEU 38 HG -0.06 0.06 0.04 -0.04 1.64 1.64 2dzmA4 LEU 38 HD13 -0.10 -0.03 -0.11 -0.04 0.93 0.65 2dzmA4 LEU 38 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 2dzmA4 GLU 39 H -0.04 0.36 -0.60 -0.55 8.60 7.78 2dzmA4 GLU 39 HA -0.03 -0.16 0.52 -0.75 4.29 3.87 2dzmA4 GLU 39 HB2 -0.04 0.06 0.15 -0.04 2.09 2.23 2dzmA4 GLU 39 HB3 -0.03 0.21 0.17 -0.04 1.99 2.30 2dzmA4 GLU 39 HG2 -0.02 -0.18 -0.30 -0.04 2.34 1.80 2dzmA4 GLU 39 HG3 -0.02 -0.17 -0.21 -0.04 2.34 1.89 2dzmA4 ASN 40 H -0.02 0.50 -0.05 -0.55 8.53 8.41 2dzmA4 ASN 40 HA -0.02 0.05 0.48 -0.75 4.76 4.52 2dzmA4 ASN 40 HB2 -0.01 0.14 0.21 -0.04 2.88 3.18 2dzmA4 ASN 40 HB3 -0.01 -0.03 0.12 -0.04 2.79 2.82 2dzmA4 ASN 40 HD21 -0.01 -0.01 0.03 -0.04 7.03 6.99 2dzmA4 ASN 40 HD22 -0.01 -0.04 0.00 -0.04 7.74 7.65 2dzmA4 GLU 41 H -0.01 0.09 -0.72 -0.55 8.60 7.41 2dzmA4 GLU 41 HA 0.00 0.18 0.95 -0.75 4.29 4.67 2dzmA4 GLU 41 HB2 0.00 0.03 0.04 -0.04 2.09 2.12 2dzmA4 GLU 41 HB3 0.01 -0.05 0.08 -0.04 1.99 2.00 2dzmA4 GLU 41 HG2 -0.00 -0.03 -0.38 -0.04 2.34 1.88 2dzmA4 GLU 41 HG3 0.00 -0.03 -0.09 -0.04 2.34 2.19 2dzmA4 LEU 42 H -0.00 0.27 0.19 -0.55 8.37 8.27 2dzmA4 LEU 42 HA 0.04 0.27 0.92 -0.75 4.35 4.82 2dzmA4 LEU 42 HB2 -0.02 -0.00 0.06 -0.04 1.64 1.64 2dzmA4 LEU 42 HB3 0.07 -0.06 0.12 -0.04 1.64 1.72 2dzmA4 LEU 42 HG 0.02 -0.02 -0.13 -0.04 1.64 1.47 2dzmA4 LEU 42 HD13 -0.03 -0.04 -0.03 -0.04 0.93 0.79 2dzmA4 LEU 42 HD23 0.11 0.01 -0.06 -0.04 0.89 0.91 2dzmA4 GLN 43 H -0.01 0.28 0.05 -0.55 8.47 8.24 2dzmA4 GLN 43 HA -0.02 0.13 0.37 -0.75 4.36 4.08 2dzmA4 GLN 43 HB2 0.01 0.16 -0.17 -0.04 2.15 2.11 2dzmA4 GLN 43 HB3 -0.04 -0.10 0.16 -0.04 2.02 2.00 2dzmA4 GLN 43 HG2 -0.06 -0.09 -0.09 -0.04 2.40 2.12 2dzmA4 GLN 43 HG3 -0.03 0.02 -0.05 -0.04 2.39 2.29 2dzmA4 GLN 43 HE21 -0.00 -0.06 -0.47 -0.04 6.97 6.39 2dzmA4 GLN 43 HE22 0.01 0.48 -0.31 -0.04 7.69 7.83 2dzmA4 ILE 44 H -0.02 -0.02 -0.42 -0.55 8.25 7.25 2dzmA4 ILE 44 HA -0.00 0.22 0.82 -0.75 4.18 4.47 2dzmA4 ILE 44 HB -0.08 -0.09 -0.11 -0.04 1.89 1.56 2dzmA4 ILE 44 HG12 0.05 0.11 -0.15 -0.04 1.49 1.46 2dzmA4 ILE 44 HG13 0.02 -0.01 -0.19 -0.04 1.21 0.98 2dzmA4 ILE 44 HG23 -0.05 0.02 -0.09 -0.04 0.93 0.77 2dzmA4 ILE 44 HD13 0.04 -0.03 -0.05 -0.04 0.88 0.80 2dzmA4 PRO 45 HA -0.02 0.07 0.44 -0.51 4.44 4.42 2dzmA4 PRO 45 HB2 -0.01 -0.15 0.01 -0.04 2.28 2.09 2dzmA4 PRO 45 HB3 -0.01 0.11 0.10 -0.04 2.02 2.18 2dzmA4 PRO 45 HG2 -0.01 -0.07 0.10 -0.04 2.03 2.01 2dzmA4 PRO 45 HG3 0.00 0.11 0.08 -0.04 2.03 2.18 2dzmA4 PRO 45 HD2 -0.00 0.11 0.21 -0.04 3.68 3.96 2dzmA4 PRO 45 HD3 -0.00 0.29 0.22 -0.04 3.65 4.11 2dzmA4 VAL 46 H -0.02 0.18 0.18 -0.55 8.24 8.03 2dzmA4 VAL 46 HA -0.04 0.14 0.42 -0.75 4.13 3.89 2dzmA4 VAL 46 HB -0.02 -0.01 0.07 -0.04 2.12 2.11 2dzmA4 VAL 46 HG13 -0.02 0.01 -0.00 -0.04 0.97 0.92 2dzmA4 VAL 46 HG23 -0.03 0.00 -0.12 -0.04 0.95 0.77 2dzmA4 SER 47 H -0.02 0.02 -0.16 -0.55 8.46 7.76 2dzmA4 SER 47 HA -0.01 0.11 0.39 -0.75 4.49 4.23 2dzmA4 SER 47 HB2 -0.00 0.05 0.05 -0.04 3.95 4.01 2dzmA4 SER 47 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.94 2dzmA4 LYS 48 H -0.02 0.09 -0.62 -0.55 8.42 7.32 2dzmA4 LYS 48 HA -0.00 0.13 0.76 -0.75 4.32 4.46 2dzmA4 LYS 48 HB2 -0.01 0.13 0.04 -0.04 1.87 1.99 2dzmA4 LYS 48 HB3 0.01 -0.07 0.05 -0.04 1.79 1.73 2dzmA4 LYS 48 HG2 -0.00 -0.10 -0.20 -0.04 1.46 1.12 2dzmA4 LYS 48 HG3 0.01 0.03 -0.00 -0.04 1.46 1.46 2dzmA4 LYS 48 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 2dzmA4 LYS 48 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 2dzmA4 LYS 48 HE2 0.01 -0.00 -0.09 -0.04 2.99 2.87 2dzmA4 LYS 48 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2dzmA4 MET 49 H -0.04 0.11 -0.12 -0.55 8.47 7.88 2dzmA4 MET 49 HA -0.08 0.06 0.49 -0.75 4.52 4.24 2dzmA4 MET 49 HB2 -0.07 -0.03 0.05 -0.04 2.15 2.06 2dzmA4 MET 49 HB3 -0.12 -0.08 -0.09 -0.04 2.03 1.70 2dzmA4 MET 49 HG2 -0.16 -0.02 -0.18 -0.04 2.63 2.23 2dzmA4 MET 49 HG3 -0.09 0.25 -0.24 -0.04 2.56 2.44 2dzmA4 MET 49 HE3 -0.08 0.04 -0.32 -0.04 2.10 1.69 2dzmA4 LEU 50 H -0.06 0.04 0.07 -0.55 8.37 7.88 2dzmA4 LEU 50 HA -0.01 0.18 0.96 -0.75 4.35 4.72 2dzmA4 LEU 50 HB2 0.00 -0.04 0.28 -0.04 1.64 1.83 2dzmA4 LEU 50 HB3 0.01 -0.01 0.04 -0.04 1.64 1.64 2dzmA4 LEU 50 HG -0.00 0.11 -0.15 -0.04 1.64 1.56 2dzmA4 LEU 50 HD13 0.02 -0.05 0.07 -0.04 0.93 0.94 2dzmA4 LEU 50 HD23 0.01 0.00 -0.08 -0.04 0.89 0.77 2dzmA4 LEU 51 H -0.01 0.18 0.04 -0.55 8.37 8.03 2dzmA4 LEU 51 HA -0.16 0.05 0.47 -0.75 4.35 3.96 2dzmA4 LEU 51 HB2 0.02 -0.02 0.09 -0.04 1.64 1.70 2dzmA4 LEU 51 HB3 0.17 0.00 0.09 -0.04 1.64 1.86 2dzmA4 LEU 51 HG 0.18 0.00 -0.07 -0.04 1.64 1.72 2dzmA4 LEU 51 HD13 -0.44 -0.01 -0.11 -0.04 0.93 0.32 2dzmA4 LEU 51 HD23 -0.14 -0.01 -0.11 -0.04 0.89 0.60 2dzmA4 LYS 52 H -0.42 0.31 0.39 -0.55 8.42 8.15 2dzmA4 LYS 52 HA -0.12 0.12 0.81 -0.75 4.32 4.38 2dzmA4 LYS 52 HB2 -0.42 0.10 0.05 -0.04 1.87 1.56 2dzmA4 LYS 52 HB3 -0.14 -0.07 0.13 -0.04 1.79 1.67 2dzmA4 LYS 52 HG2 0.02 0.03 -0.02 -0.04 1.46 1.45 2dzmA4 LYS 52 HG3 -0.04 0.08 -0.51 -0.04 1.46 0.94 2dzmA4 LYS 52 HD2 0.10 0.01 -0.04 -0.04 1.69 1.71 2dzmA4 LYS 52 HD3 0.09 -0.02 -0.01 -0.04 1.68 1.69 2dzmA4 LYS 52 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 2dzmA4 LYS 52 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.97 2dzmA4 GLY 53 H -0.13 0.25 0.12 -0.55 8.43 8.13 2dzmA4 GLY 53 HA2 0.10 0.06 0.37 -0.51 4.01 4.02 2dzmA4 GLY 53 HA3 -0.37 0.17 0.93 -0.51 4.01 4.23 2dzmA4 TRP 54 H -0.51 0.01 -0.33 -0.55 7.97 6.60 2dzmA4 TRP 54 HA 0.03 -0.05 0.26 -0.75 4.62 4.10 2dzmA4 TRP 54 HB2 -0.01 0.17 -0.11 -0.04 3.23 3.25 2dzmA4 TRP 54 HB3 0.01 -0.02 -0.10 -0.04 3.23 3.07 2dzmA4 TRP 54 HD1 -0.05 0.07 0.05 -0.04 7.22 7.25 2dzmA4 TRP 54 HE1 -0.07 0.09 -0.15 -0.04 10.20 10.03 2dzmA4 TRP 54 HE3 0.04 0.00 -0.03 -0.04 7.59 7.56 2dzmA4 TRP 54 HZ2 -0.11 0.05 -0.09 -0.04 7.44 7.26 2dzmA4 TRP 54 HZ3 0.09 0.01 -0.08 -0.04 7.13 7.11 2dzmA4 TRP 54 HH2 -0.14 -0.02 -0.07 -0.04 7.19 6.92 2dzmA4 LYS 55 H 0.28 0.03 0.12 -0.55 8.42 8.30 2dzmA4 LYS 55 HA 0.12 0.14 0.43 -0.75 4.32 4.26 2dzmA4 LYS 55 HB2 0.15 -0.07 0.16 -0.04 1.87 2.06 2dzmA4 LYS 55 HB3 0.09 0.01 -0.02 -0.04 1.79 1.84 2dzmA4 LYS 55 HG2 0.07 0.01 0.06 -0.04 1.46 1.56 2dzmA4 LYS 55 HG3 0.10 0.04 0.08 -0.04 1.46 1.64 2dzmA4 LYS 55 HD2 0.07 0.01 0.04 -0.04 1.69 1.77 2dzmA4 LYS 55 HD3 0.11 -0.02 0.04 -0.04 1.68 1.78 2dzmA4 LYS 55 HE2 0.06 0.04 0.02 -0.04 2.99 3.07 2dzmA4 LYS 55 HE3 0.07 -0.02 0.01 -0.04 2.99 3.01 2dzmA4 THR 56 H 0.15 0.00 -0.18 -0.55 8.28 7.71 2dzmA4 THR 56 HA 0.07 0.10 0.60 -0.75 4.39 4.41 2dzmA4 THR 56 HB 0.04 0.03 0.01 -0.04 4.32 4.36 2dzmA4 THR 56 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 2dzmA4 GLY 57 H 0.07 0.19 0.12 -0.55 8.43 8.26 2dzmA4 GLY 57 HA2 0.07 0.04 0.31 -0.51 4.01 3.92 2dzmA4 GLY 57 HA3 0.05 -0.07 0.32 -0.51 4.01 3.80 2dzmA4 ASP 58 H 0.04 0.11 0.15 -0.55 8.40 8.14 2dzmA4 ASP 58 HA 0.22 0.10 0.89 -0.75 4.63 5.09 2dzmA4 ASP 58 HB2 0.08 -0.01 -0.12 -0.04 2.71 2.62 2dzmA4 ASP 58 HB3 0.04 -0.05 0.06 -0.04 2.70 2.71 2dzmA4 VAL 59 H -0.15 0.10 0.08 -0.55 8.24 7.72 2dzmA4 VAL 59 HA -0.35 0.10 0.57 -0.75 4.13 3.70 2dzmA4 VAL 59 HB -2.56 -0.01 0.00 -0.04 2.12 -0.50 2dzmA4 VAL 59 HG13 -0.80 0.01 -0.13 -0.04 0.97 0.01 2dzmA4 VAL 59 HG23 -0.91 0.02 -0.06 -0.04 0.95 -0.03 2dzmA4 GLU 60 H -0.26 0.13 0.15 -0.55 8.60 8.08 2dzmA4 GLU 60 HA -0.09 0.24 0.80 -0.75 4.29 4.48 2dzmA4 GLU 60 HB2 -0.08 -0.06 0.06 -0.04 2.09 1.98 2dzmA4 GLU 60 HB3 -0.08 0.14 0.04 -0.04 1.99 2.05 2dzmA4 GLU 60 HG2 -0.15 0.03 0.10 -0.04 2.34 2.28 2dzmA4 GLU 60 HG3 -0.12 -0.17 -0.16 -0.04 2.34 1.85 2dzmA4 ASP 61 H -0.06 0.28 0.15 -0.55 8.40 8.22 2dzmA4 ASP 61 HA -0.06 0.03 0.27 -0.75 4.63 4.12 2dzmA4 ASP 61 HB2 -0.03 -0.05 0.14 -0.04 2.71 2.73 2dzmA4 ASP 61 HB3 -0.02 0.10 0.14 -0.04 2.70 2.87 2dzmA4 SER 62 H -0.08 -0.01 -0.75 -0.55 8.46 7.07 2dzmA4 SER 62 HA -0.06 0.14 0.58 -0.75 4.49 4.40 2dzmA4 SER 62 HB2 -0.05 -0.02 0.03 -0.04 3.95 3.86 2dzmA4 SER 62 HB3 -0.06 0.02 0.00 -0.04 3.93 3.85 2dzmA4 THR 63 H -0.13 0.34 -0.48 -0.55 8.28 7.46 2dzmA4 THR 63 HA -0.12 0.19 0.93 -0.75 4.39 4.64 2dzmA4 THR 63 HB -0.31 0.02 0.06 -0.04 4.32 4.05 2dzmA4 THR 63 HG23 -0.21 -0.02 -0.02 -0.04 1.22 0.94 2dzmA4 VAL 64 H -0.11 0.21 0.18 -0.55 8.24 7.96 2dzmA4 VAL 64 HA -0.08 0.08 0.98 -0.75 4.13 4.35 2dzmA4 VAL 64 HB -0.08 -0.06 0.09 -0.04 2.12 2.03 2dzmA4 VAL 64 HG13 -0.04 0.06 -0.02 -0.04 0.97 0.93 2dzmA4 VAL 64 HG23 -0.06 0.01 -0.11 -0.04 0.95 0.76 2dzmA4 LEU 65 H -0.04 0.52 0.22 -0.55 8.37 8.52 2dzmA4 LEU 65 HA -0.00 -0.01 0.35 -0.75 4.35 3.93 2dzmA4 LEU 65 HB2 0.04 0.17 0.25 -0.04 1.64 2.06 2dzmA4 LEU 65 HB3 0.14 -0.04 0.04 -0.04 1.64 1.73 2dzmA4 LEU 65 HG 0.01 -0.02 -0.06 -0.04 1.64 1.52 2dzmA4 LEU 65 HD13 0.05 -0.07 -0.13 -0.04 0.93 0.74 2dzmA4 LEU 65 HD23 0.14 -0.01 -0.10 -0.04 0.89 0.87 2dzmA4 LYS 66 H -0.04 0.71 0.07 -0.55 8.42 8.60 2dzmA4 LYS 66 HA -0.12 0.00 0.34 -0.75 4.32 3.79 2dzmA4 LYS 66 HB2 -0.04 0.00 0.03 -0.04 1.87 1.82 2dzmA4 LYS 66 HB3 -0.03 0.11 0.01 -0.04 1.79 1.84 2dzmA4 LYS 66 HG2 -0.10 -0.17 -0.11 -0.04 1.46 1.04 2dzmA4 LYS 66 HG3 -0.10 0.04 -0.28 -0.04 1.46 1.09 2dzmA4 LYS 66 HD2 -0.03 0.04 -0.01 -0.04 1.69 1.65 2dzmA4 LYS 66 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.56 2dzmA4 LYS 66 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 2dzmA4 LYS 66 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 2dzmA4 SER 67 H -0.17 0.22 -0.70 -0.55 8.46 7.27 2dzmA4 SER 67 HA -0.23 0.03 0.41 -0.75 4.49 3.94 2dzmA4 SER 67 HB2 -0.13 -0.12 0.20 -0.04 3.95 3.87 2dzmA4 SER 67 HB3 -0.15 -0.03 0.11 -0.04 3.93 3.83 2dzmA4 LEU 68 H -0.16 0.31 0.09 -0.55 8.37 8.06 2dzmA4 LEU 68 HA -0.02 0.07 0.52 -0.75 4.35 4.17 2dzmA4 LEU 68 HB2 0.01 -0.01 0.08 -0.04 1.64 1.68 2dzmA4 LEU 68 HB3 0.07 -0.03 -0.01 -0.04 1.64 1.64 2dzmA4 LEU 68 HG -0.19 -0.02 -0.02 -0.04 1.64 1.37 2dzmA4 LEU 68 HD13 -0.41 -0.03 -0.06 -0.04 0.93 0.39 2dzmA4 LEU 68 HD23 -0.08 0.00 -0.03 -0.04 0.89 0.74 2dzmA4 HIS 69 H -0.19 0.53 -0.20 -0.55 8.41 8.01 2dzmA4 HIS 69 HA 0.05 -0.06 0.22 -0.75 4.63 4.09 2dzmA4 HIS 69 HB2 0.03 0.21 0.02 -0.04 3.26 3.49 2dzmA4 HIS 69 HB3 0.03 -0.08 0.13 -0.04 3.20 3.23 2dzmA4 HIS 69 HD2 0.01 0.01 -0.13 -0.04 6.97 6.82 2dzmA4 HIS 69 HE1 0.01 -0.17 0.02 -0.04 7.75 7.57 2dzmA4 LEU 70 H 0.14 -0.03 -0.13 -0.55 8.37 7.81 2dzmA4 LEU 70 HA 0.14 0.07 0.26 -0.75 4.35 4.06 2dzmA4 LEU 70 HB2 0.24 -0.08 -0.02 -0.04 1.64 1.73 2dzmA4 LEU 70 HB3 0.08 0.13 -0.09 -0.04 1.64 1.71 2dzmA4 LEU 70 HG 0.68 -0.02 -0.08 -0.04 1.64 2.18 2dzmA4 LEU 70 HD13 0.35 0.01 -0.06 -0.04 0.93 1.19 2dzmA4 LEU 70 HD23 0.28 -0.04 -0.05 -0.04 0.89 1.04 2dzmA4 PRO 71 HA 0.01 0.10 0.39 -0.51 4.44 4.44 2dzmA4 PRO 71 HB2 -0.02 -0.11 0.12 -0.04 2.28 2.23 2dzmA4 PRO 71 HB3 0.01 0.04 0.15 -0.04 2.02 2.18 2dzmA4 PRO 71 HG2 -0.05 0.24 -0.04 -0.04 2.03 2.13 2dzmA4 PRO 71 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 2dzmA4 PRO 71 HD2 0.03 0.00 0.12 -0.04 3.68 3.79 2dzmA4 PRO 71 HD3 0.06 0.17 0.16 -0.04 3.65 4.01 2dzmA4 LYS 72 H -0.02 0.10 0.15 -0.55 8.42 8.09 2dzmA4 LYS 72 HA -0.04 0.10 0.43 -0.75 4.32 4.05 2dzmA4 LYS 72 HB2 -0.02 0.00 0.16 -0.04 1.87 1.98 2dzmA4 LYS 72 HB3 -0.03 -0.03 0.12 -0.04 1.79 1.81 2dzmA4 LYS 72 HG2 -0.03 -0.00 -0.00 -0.04 1.46 1.38 2dzmA4 LYS 72 HG3 -0.01 0.01 0.07 -0.04 1.46 1.49 2dzmA4 LYS 72 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 2dzmA4 LYS 72 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 2dzmA4 LYS 72 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 2dzmA4 LYS 72 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 2dzmA4 ASN 73 H -0.06 0.04 -0.07 -0.55 8.53 7.89 2dzmA4 ASN 73 HA -0.13 0.20 0.97 -0.75 4.76 5.06 2dzmA4 ASN 73 HB2 -0.06 0.05 -0.05 -0.04 2.88 2.79 2dzmA4 ASN 73 HB3 -0.05 0.00 0.00 -0.04 2.79 2.70 2dzmA4 ASN 73 HD21 -0.04 0.05 -0.08 -0.04 7.03 6.92 2dzmA4 ASN 73 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 2dzmA4 ASN 74 H -0.22 0.39 0.26 -0.55 8.53 8.41 2dzmA4 ASN 74 HA -0.12 0.17 0.86 -0.75 4.76 4.91 2dzmA4 ASN 74 HB2 -0.92 0.20 0.04 -0.04 2.88 2.15 2dzmA4 ASN 74 HB3 -0.23 -0.10 -0.02 -0.04 2.79 2.40 2dzmA4 ASN 74 HD21 -0.54 0.06 -0.51 -0.04 7.03 6.00 2dzmA4 ASN 74 HD22 -0.20 0.04 -0.33 -0.04 7.74 7.20 2dzmA4 SER 75 H -0.04 0.21 0.07 -0.55 8.46 8.15 2dzmA4 SER 75 HA 0.00 0.09 0.94 -0.75 4.49 4.78 2dzmA4 SER 75 HB2 0.02 0.08 0.07 -0.04 3.95 4.08 2dzmA4 SER 75 HB3 -0.01 0.01 -0.13 -0.04 3.93 3.76 2dzmA4 LEU 76 H 0.03 0.38 0.12 -0.55 8.37 8.35 2dzmA4 LEU 76 HA -0.11 0.23 0.96 -0.75 4.35 4.67 2dzmA4 LEU 76 HB2 -0.09 -0.05 -0.12 -0.04 1.64 1.34 2dzmA4 LEU 76 HB3 -0.31 0.00 0.13 -0.04 1.64 1.42 2dzmA4 LEU 76 HG -0.15 -0.10 -0.25 -0.04 1.64 1.09 2dzmA4 LEU 76 HD13 -0.42 -0.02 -0.12 -0.04 0.93 0.33 2dzmA4 LEU 76 HD23 -0.81 0.01 0.03 -0.04 0.89 0.09 2dzmA4 TYR 77 H -0.49 0.35 0.24 -0.55 8.29 7.84 2dzmA4 TYR 77 HA -0.01 0.03 0.65 -0.75 4.56 4.47 2dzmA4 TYR 77 HB2 0.01 0.14 0.05 -0.04 3.06 3.21 2dzmA4 TYR 77 HB3 -0.01 0.06 -0.04 -0.04 2.98 2.94 2dzmA4 TYR 77 HD2 -0.03 0.04 -0.29 -0.04 7.15 6.83 2dzmA4 TYR 77 HE2 -0.03 0.03 -0.04 -0.04 6.85 6.76 2dzmA4 VAL 78 H 0.13 0.35 0.05 -0.55 8.24 8.22 2dzmA4 VAL 78 HA -0.09 0.21 0.88 -0.75 4.13 4.37 2dzmA4 VAL 78 HB -0.31 -0.00 0.02 -0.04 2.12 1.79 2dzmA4 VAL 78 HG13 -0.32 -0.05 -0.17 -0.04 0.97 0.38 2dzmA4 VAL 78 HG23 -0.18 0.01 -0.19 -0.04 0.95 0.55 2dzmA4 LEU 79 H -0.01 0.22 0.17 -0.55 8.37 8.20 2dzmA4 LEU 79 HA 0.14 0.16 0.94 -0.75 4.35 4.84 2dzmA4 LEU 79 HB2 0.07 0.01 0.19 -0.04 1.64 1.86 2dzmA4 LEU 79 HB3 0.09 0.02 0.01 -0.04 1.64 1.72 2dzmA4 LEU 79 HG 0.24 0.08 -0.42 -0.04 1.64 1.50 2dzmA4 LEU 79 HD13 0.10 0.00 -0.09 -0.04 0.93 0.91 2dzmA4 LEU 79 HD23 0.17 -0.00 -0.06 -0.04 0.89 0.95 2dzmA4 THR 80 H 0.16 0.18 0.00 -0.55 8.28 8.08 2dzmA4 THR 80 HA 0.03 0.36 0.95 -0.75 4.39 4.97 2dzmA4 THR 80 HB 0.05 -0.04 -0.01 -0.04 4.32 4.29 2dzmA4 THR 80 HG23 -0.03 -0.06 -0.23 -0.04 1.22 0.85 2dzmA4 PRO 81 HA 0.04 0.08 0.40 -0.51 4.44 4.44 2dzmA4 PRO 81 HB2 0.02 0.03 -0.02 -0.04 2.28 2.27 2dzmA4 PRO 81 HB3 0.03 0.00 0.05 -0.04 2.02 2.06 2dzmA4 PRO 81 HG2 0.02 -0.10 0.16 -0.04 2.03 2.08 2dzmA4 PRO 81 HG3 0.03 0.04 0.08 -0.04 2.03 2.13 2dzmA4 PRO 81 HD2 0.02 0.24 0.36 -0.04 3.68 4.25 2dzmA4 PRO 81 HD3 0.04 0.25 -0.05 -0.04 3.65 3.84 2dzmA4 ASP 82 H 0.02 0.09 0.02 -0.55 8.40 8.00 2dzmA4 ASP 82 HA 0.02 0.07 0.45 -0.75 4.63 4.41 2dzmA4 ASP 82 HB2 0.02 -0.01 0.18 -0.04 2.71 2.85 2dzmA4 ASP 82 HB3 0.02 0.01 -0.03 -0.04 2.70 2.66 2dzmA4 LEU 83 H 0.03 -0.03 -0.06 -0.55 8.37 7.76 2dzmA4 LEU 83 HA 0.03 -0.02 0.31 -0.75 4.35 3.91 2dzmA4 LEU 83 HB2 0.03 -0.11 0.07 -0.04 1.64 1.59 2dzmA4 LEU 83 HB3 0.07 0.05 -0.06 -0.04 1.64 1.66 2dzmA4 LEU 83 HG 0.06 0.19 -0.03 -0.04 1.64 1.82 2dzmA4 LEU 83 HD13 0.03 -0.03 0.04 -0.04 0.93 0.92 2dzmA4 LEU 83 HD23 0.08 -0.03 -0.04 -0.04 0.89 0.87 2dzmA4 PRO 84 HA 0.02 0.14 0.46 -0.51 4.44 4.56 2dzmA4 PRO 84 HB2 0.02 0.07 0.00 -0.04 2.28 2.33 2dzmA4 PRO 84 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 2dzmA4 PRO 84 HG2 0.03 0.01 -0.05 -0.04 2.03 1.98 2dzmA4 PRO 84 HG3 0.02 -0.00 0.04 -0.04 2.03 2.05 2dzmA4 PRO 84 HD2 0.04 0.01 0.17 -0.04 3.68 3.86 2dzmA4 PRO 84 HD3 0.02 0.10 0.13 -0.04 3.65 3.87 2dzmA4 PRO 85 HA 0.00 0.14 0.48 -0.51 4.44 4.56 2dzmA4 PRO 85 HB2 -0.01 -0.11 0.10 -0.04 2.28 2.22 2dzmA4 PRO 85 HB3 -0.00 0.07 0.14 -0.04 2.02 2.19 2dzmA4 PRO 85 HG2 0.00 -0.01 0.18 -0.04 2.03 2.16 2dzmA4 PRO 85 HG3 0.00 0.04 0.12 -0.04 2.03 2.16 2dzmA4 PRO 85 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 2dzmA4 PRO 85 HD3 0.01 0.19 0.22 -0.04 3.65 4.03 2dzmA4 PRO 86 HA 0.02 0.13 0.25 -0.51 4.44 4.34 2dzmA4 PRO 86 HB2 -0.01 -0.00 0.02 -0.04 2.28 2.24 2dzmA4 PRO 86 HB3 0.05 0.07 0.06 -0.04 2.02 2.17 2dzmA4 PRO 86 HG2 -0.13 -0.02 -0.03 -0.04 2.03 1.82 2dzmA4 PRO 86 HG3 -0.09 0.00 0.06 -0.04 2.03 1.96 2dzmA4 PRO 86 HD2 -0.04 0.03 0.22 -0.04 3.68 3.85 2dzmA4 PRO 86 HD3 0.03 0.44 0.27 -0.04 3.65 4.35 2dzmA4 SER 87 H -0.02 0.02 -0.87 -0.55 8.46 7.04 2dzmA4 SER 87 HA -0.03 0.02 0.26 -0.75 4.49 3.99 2dzmA4 SER 87 HB2 -0.02 -0.03 0.04 -0.04 3.95 3.90 2dzmA4 SER 87 HB3 -0.01 0.04 -0.02 -0.04 3.93 3.89 2dzmA4 SER 88 H -0.01 0.16 -0.63 -0.55 8.46 7.43 2dzmA4 SER 88 HA -0.01 0.16 0.98 -0.75 4.49 4.86 2dzmA4 SER 88 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.98 2dzmA4 SER 88 HB3 -0.01 0.01 0.02 -0.04 3.93 3.90 2dzmA4 SER 89 H -0.00 0.18 0.08 -0.55 8.46 8.18 2dzmA4 SER 89 HA 0.02 0.11 0.71 -0.75 4.49 4.57 2dzmA4 SER 89 HB2 0.05 -0.04 0.08 -0.04 3.95 3.99 2dzmA4 SER 89 HB3 0.02 0.11 0.08 -0.04 3.93 4.11 2dzmA4 SER 90 H 0.00 0.17 0.08 -0.55 8.46 8.17 2dzmA4 SER 90 HA -0.08 0.21 0.87 -0.75 4.49 4.74 2dzmA4 SER 90 HB2 -0.18 -0.02 0.18 -0.04 3.95 3.89 2dzmA4 SER 90 HB3 -0.07 0.05 -0.06 -0.04 3.93 3.81 2dzmA4 HIS 91 H 0.03 0.26 -0.15 -0.55 8.41 8.00 2dzmA4 HIS 91 HA 0.01 0.09 0.47 -0.75 4.63 4.45 2dzmA4 HIS 91 HB2 0.01 -0.05 -0.22 -0.04 3.26 2.96 2dzmA4 HIS 91 HB3 0.01 0.07 -0.07 -0.04 3.20 3.16 2dzmA4 HIS 91 HD2 0.01 -0.05 -0.11 -0.04 6.97 6.77 2dzmA4 HIS 91 HE1 0.00 -0.05 0.05 -0.04 7.75 7.70 2dzmA4 ALA 92 H 0.16 0.14 0.04 -0.55 8.40 8.20 2dzmA4 ALA 92 HA 0.05 0.00 0.40 -0.75 4.34 4.04 2dzmA4 ALA 92 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 2dzmA4 GLY 93 H 0.04 0.15 0.27 -0.55 8.43 8.34 2dzmA4 GLY 93 HA2 0.05 0.06 0.30 -0.51 4.01 3.91 2dzmA4 GLY 93 HA3 0.04 -0.05 0.36 -0.51 4.01 3.85 2dzmA4 ALA 94 H 0.02 0.02 0.02 -0.55 8.40 7.91 2dzmA4 ALA 94 HA 0.02 0.26 0.85 -0.75 4.34 4.72 2dzmA4 ALA 94 HB3 0.02 -0.01 0.04 -0.04 1.41 1.41 2dzmA4 LEU 95 H 0.01 0.13 0.15 -0.55 8.37 8.11 2dzmA4 LEU 95 HA 0.01 0.03 0.35 -0.75 4.35 3.98 2dzmA4 LEU 95 HB2 0.01 0.07 0.14 -0.04 1.64 1.82 2dzmA4 LEU 95 HB3 0.01 -0.04 0.09 -0.04 1.64 1.66 2dzmA4 LEU 95 HG 0.01 0.26 -0.21 -0.04 1.64 1.66 2dzmA4 LEU 95 HD13 0.01 -0.02 0.07 -0.04 0.93 0.94 2dzmA4 LEU 95 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.82 2dzmA4 GLN 96 H 0.01 0.06 0.15 -0.55 8.47 8.14 2dzmA4 GLN 96 HA 0.01 0.05 0.45 -0.75 4.36 4.12 2dzmA4 GLN 96 HB2 0.01 0.06 -0.02 -0.04 2.15 2.16 2dzmA4 GLN 96 HB3 0.01 0.00 0.11 -0.04 2.02 2.11 2dzmA4 GLN 96 HG2 0.01 -0.03 0.13 -0.04 2.40 2.47 2dzmA4 GLN 96 HG3 0.01 -0.00 0.01 -0.04 2.39 2.37 2dzmA4 GLN 96 HE21 0.01 0.00 0.03 -0.04 6.97 6.97 2dzmA4 GLN 96 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2dzmA4 GLU 97 H 0.01 0.10 0.19 -0.55 8.60 8.35 2dzmA4 GLU 97 HA 0.01 0.12 0.66 -0.75 4.29 4.32 2dzmA4 GLU 97 HB2 0.01 0.05 0.09 -0.04 2.09 2.19 2dzmA4 GLU 97 HB3 0.01 -0.04 0.12 -0.04 1.99 2.03 2dzmA4 GLU 97 HG2 0.01 0.04 -0.16 -0.04 2.34 2.18 2dzmA4 GLU 97 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 2dzmA4 SER 98 H 0.01 0.24 0.18 -0.55 8.46 8.34 2dzmA4 SER 98 HA 0.00 0.12 0.64 -0.75 4.49 4.50 2dzmA4 SER 98 HB2 0.00 -0.11 0.14 -0.04 3.95 3.94 2dzmA4 SER 98 HB3 0.01 0.06 -0.26 -0.04 3.93 3.69 2dzmA4 LEU 99 H 0.00 0.11 0.13 -0.55 8.37 8.07 2dzmA4 LEU 99 HA 0.00 0.06 0.49 -0.75 4.35 4.15 2dzmA4 LEU 99 HB2 0.00 0.02 0.13 -0.04 1.64 1.75 2dzmA4 LEU 99 HB3 0.00 -0.02 -0.00 -0.04 1.64 1.58 2dzmA4 LEU 99 HG 0.00 0.02 0.02 -0.04 1.64 1.65 2dzmA4 LEU 99 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 2dzmA4 LEU 99 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2dzmA4 ASN 100 H 0.00 0.11 0.10 -0.55 8.53 8.19 2dzmA4 ASN 100 HA 0.00 0.15 0.23 -0.75 4.76 4.39 2dzmA4 ASN 100 HB2 0.00 -0.00 0.09 -0.04 2.88 2.93 2dzmA4 ASN 100 HB3 0.00 0.03 0.07 -0.04 2.79 2.85 2dzmA4 ASN 100 HD21 0.01 0.02 0.01 -0.04 7.03 7.02 2dzmA4 ASN 100 HD22 0.01 0.01 0.02 -0.04 7.74 7.74