============================================================================= 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. PHE 14 1.000 -6.474 -2.771 -9.950 -99.200 -91.000 TYR 17 0.840 1.232 6.245 -10.416 -99.200 -91.000 TYR 36 0.840 -0.582 -7.049 3.140 -99.200 -91.000 HIS 41 0.900 -12.219 -19.711 6.087 -99.200 -91.000 TYR 49 0.840 -0.329 -4.220 -1.918 -99.200 -91.000 TYR 60 0.840 6.476 14.950 3.304 -99.200 -91.000 HIS 61 0.900 11.893 16.309 0.394 -99.200 -91.000 HIS 64 0.900 4.465 12.928 -8.899 -99.200 -91.000 PHE 82 1.000 12.799 -8.877 -8.294 -99.200 -91.000 HIS 85 0.900 14.337 -11.537 0.892 -99.200 -91.000 HIS 99 0.900 12.217 7.337 -14.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmzA1 GLY 1 HA2 -0.00 -0.06 0.16 -0.51 4.01 3.59 2dmzA1 GLY 1 HA3 -0.00 -0.02 0.17 -0.51 4.01 3.65 2dmzA1 SER 2 H -0.00 0.11 0.12 -0.55 8.46 8.14 2dmzA1 SER 2 HA -0.00 0.21 0.87 -0.75 4.49 4.81 2dmzA1 SER 2 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.04 2dmzA1 SER 2 HB3 -0.00 0.04 -0.08 -0.04 3.93 3.84 2dmzA1 SER 3 H -0.01 0.15 0.17 -0.55 8.46 8.23 2dmzA1 SER 3 HA -0.01 0.17 0.89 -0.75 4.49 4.80 2dmzA1 SER 3 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.98 2dmzA1 SER 3 HB3 -0.01 0.08 0.03 -0.04 3.93 3.99 2dmzA1 GLY 4 H -0.01 0.16 0.05 -0.55 8.43 8.08 2dmzA1 GLY 4 HA2 -0.01 0.21 0.76 -0.51 4.01 4.46 2dmzA1 GLY 4 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.81 2dmzA1 SER 5 H -0.01 0.13 0.12 -0.55 8.46 8.16 2dmzA1 SER 5 HA -0.01 0.04 0.33 -0.75 4.49 4.10 2dmzA1 SER 5 HB2 -0.01 0.03 0.18 -0.04 3.95 4.11 2dmzA1 SER 5 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 2dmzA1 SER 6 H -0.01 0.03 -0.41 -0.55 8.46 7.52 2dmzA1 SER 6 HA -0.01 0.13 0.96 -0.75 4.49 4.82 2dmzA1 SER 6 HB2 -0.01 -0.04 0.01 -0.04 3.95 3.87 2dmzA1 SER 6 HB3 -0.01 0.21 -0.13 -0.04 3.93 3.96 2dmzA1 GLY 7 H -0.02 0.15 0.05 -0.55 8.43 8.06 2dmzA1 GLY 7 HA2 -0.02 0.02 0.34 -0.51 4.01 3.84 2dmzA1 GLY 7 HA3 -0.01 0.14 0.62 -0.51 4.01 4.25 2dmzA1 GLY 8 H -0.02 0.15 0.08 -0.55 8.43 8.10 2dmzA1 GLY 8 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 2dmzA1 GLY 8 HA3 -0.01 0.18 0.53 -0.51 4.01 4.20 2dmzA1 SER 9 H -0.01 0.11 0.11 -0.55 8.46 8.13 2dmzA1 SER 9 HA -0.01 0.02 0.35 -0.75 4.49 4.10 2dmzA1 SER 9 HB2 -0.00 -0.00 0.09 -0.04 3.95 4.00 2dmzA1 SER 9 HB3 -0.00 0.01 0.00 -0.04 3.93 3.90 2dmzA1 ASP 10 H -0.01 0.11 0.11 -0.55 8.40 8.07 2dmzA1 ASP 10 HA -0.03 0.21 0.51 -0.75 4.63 4.56 2dmzA1 ASP 10 HB2 -0.03 0.02 0.18 -0.04 2.71 2.84 2dmzA1 ASP 10 HB3 -0.02 0.04 0.11 -0.04 2.70 2.78 2dmzA1 SER 11 H -0.01 0.35 -0.87 -0.55 8.46 7.38 2dmzA1 SER 11 HA 0.01 0.13 0.55 -0.75 4.49 4.43 2dmzA1 SER 11 HB2 0.00 -0.05 -0.03 -0.04 3.95 3.83 2dmzA1 SER 11 HB3 0.01 -0.01 0.04 -0.04 3.93 3.93 2dmzA1 SER 12 H 0.01 0.16 -0.05 -0.55 8.46 8.03 2dmzA1 SER 12 HA 0.07 0.14 0.84 -0.75 4.49 4.80 2dmzA1 SER 12 HB2 0.02 0.02 0.19 -0.04 3.95 4.14 2dmzA1 SER 12 HB3 0.05 0.13 0.13 -0.04 3.93 4.21 2dmzA1 LEU 13 H -0.01 0.30 -0.23 -0.55 8.37 7.88 2dmzA1 LEU 13 HA -0.17 0.08 0.31 -0.75 4.35 3.82 2dmzA1 LEU 13 HB2 -0.50 -0.03 0.06 -0.04 1.64 1.13 2dmzA1 LEU 13 HB3 -0.66 -0.00 -0.03 -0.04 1.64 0.91 2dmzA1 LEU 13 HG -0.17 -0.00 -0.01 -0.04 1.64 1.42 2dmzA1 LEU 13 HD13 -0.13 -0.01 -0.02 -0.04 0.93 0.74 2dmzA1 LEU 13 HD23 -0.04 -0.02 -0.22 -0.04 0.89 0.57 2dmzA1 PHE 14 H 0.15 0.01 -0.23 -0.55 8.34 7.72 2dmzA1 PHE 14 HA 0.02 0.01 0.86 -0.75 4.62 4.75 2dmzA1 PHE 14 HB2 0.01 -0.03 -0.23 -0.04 3.15 2.87 2dmzA1 PHE 14 HB3 0.03 0.06 -0.50 -0.04 3.06 2.61 2dmzA1 PHE 14 HD2 0.02 -0.03 -0.18 -0.04 7.28 7.04 2dmzA1 PHE 14 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 2dmzA1 PHE 14 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 2dmzA1 GLU 15 H 0.22 0.66 0.21 -0.55 8.60 9.13 2dmzA1 GLU 15 HA 0.10 0.14 0.93 -0.75 4.29 4.71 2dmzA1 GLU 15 HB2 0.09 0.04 0.00 -0.04 2.09 2.18 2dmzA1 GLU 15 HB3 0.06 0.05 -0.08 -0.04 1.99 1.98 2dmzA1 GLU 15 HG2 0.07 0.01 -0.03 -0.04 2.34 2.35 2dmzA1 GLU 15 HG3 0.16 -0.09 0.14 -0.04 2.34 2.51 2dmzA1 THR 16 H 0.08 0.14 0.16 -0.55 8.28 8.11 2dmzA1 THR 16 HA 0.01 0.38 1.02 -0.75 4.39 5.04 2dmzA1 THR 16 HB 0.01 -0.03 0.07 -0.04 4.32 4.33 2dmzA1 THR 16 HG23 -0.09 0.02 -0.12 -0.04 1.22 0.99 2dmzA1 TYR 17 H -0.30 0.57 0.38 -0.55 8.29 8.39 2dmzA1 TYR 17 HA 0.01 0.09 0.75 -0.75 4.56 4.65 2dmzA1 TYR 17 HB2 0.02 0.04 0.02 -0.04 3.06 3.11 2dmzA1 TYR 17 HB3 0.01 0.07 -0.17 -0.04 2.98 2.84 2dmzA1 TYR 17 HD2 0.03 0.07 -0.27 -0.04 7.15 6.95 2dmzA1 TYR 17 HE2 0.03 -0.04 -0.13 -0.04 6.85 6.67 2dmzA1 ASN 18 H 0.12 0.15 0.16 -0.55 8.53 8.41 2dmzA1 ASN 18 HA -0.00 0.37 0.88 -0.75 4.76 5.25 2dmzA1 ASN 18 HB2 0.00 -0.00 0.09 -0.04 2.88 2.93 2dmzA1 ASN 18 HB3 0.03 -0.03 -0.13 -0.04 2.79 2.62 2dmzA1 ASN 18 HD21 -0.02 -0.07 -0.20 -0.04 7.03 6.70 2dmzA1 ASN 18 HD22 -0.06 0.00 -0.16 -0.04 7.74 7.48 2dmzA1 VAL 19 H 0.09 0.47 0.23 -0.55 8.24 8.49 2dmzA1 VAL 19 HA 0.19 0.20 0.95 -0.75 4.13 4.72 2dmzA1 VAL 19 HB 0.09 -0.11 0.16 -0.04 2.12 2.21 2dmzA1 VAL 19 HG13 0.15 0.01 -0.12 -0.04 0.97 0.97 2dmzA1 VAL 19 HG23 0.28 0.00 -0.34 -0.04 0.95 0.85 2dmzA1 GLU 20 H 0.08 0.23 0.05 -0.55 8.60 8.41 2dmzA1 GLU 20 HA -0.27 0.16 0.55 -0.75 4.29 3.98 2dmzA1 GLU 20 HB2 -0.07 -0.03 -0.03 -0.04 2.09 1.93 2dmzA1 GLU 20 HB3 -0.02 0.02 0.15 -0.04 1.99 2.10 2dmzA1 GLU 20 HG2 -0.20 0.11 -0.32 -0.04 2.34 1.89 2dmzA1 GLU 20 HG3 -0.52 -0.05 -0.13 -0.04 2.34 1.61 2dmzA1 LEU 21 H -0.10 0.69 0.35 -0.55 8.37 8.77 2dmzA1 LEU 21 HA -0.06 0.10 0.64 -0.75 4.35 4.27 2dmzA1 LEU 21 HB2 -0.03 0.03 0.13 -0.04 1.64 1.72 2dmzA1 LEU 21 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.55 2dmzA1 LEU 21 HG -0.02 0.13 0.01 -0.04 1.64 1.73 2dmzA1 LEU 21 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.86 2dmzA1 LEU 21 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.74 2dmzA1 VAL 22 H -0.02 0.15 0.18 -0.55 8.24 8.00 2dmzA1 VAL 22 HA -0.04 0.22 0.87 -0.75 4.13 4.43 2dmzA1 VAL 22 HB -0.04 0.05 -0.05 -0.04 2.12 2.04 2dmzA1 VAL 22 HG13 -0.02 -0.02 0.01 -0.04 0.97 0.90 2dmzA1 VAL 22 HG23 -0.02 -0.02 -0.15 -0.04 0.95 0.72 2dmzA1 ARG 23 H -0.02 0.18 0.10 -0.55 8.46 8.18 2dmzA1 ARG 23 HA 0.02 0.08 0.87 -0.75 4.34 4.56 2dmzA1 ARG 23 HB2 -0.00 -0.08 0.20 -0.04 1.90 1.98 2dmzA1 ARG 23 HB3 0.01 0.12 0.03 -0.04 1.80 1.91 2dmzA1 ARG 23 HG2 0.01 -0.07 -0.29 -0.04 1.67 1.27 2dmzA1 ARG 23 HG3 -0.01 0.23 -0.04 -0.04 1.67 1.81 2dmzA1 ARG 23 HD2 0.01 0.04 -0.15 -0.04 3.22 3.08 2dmzA1 ARG 23 HD3 0.00 -0.05 -0.16 -0.04 3.22 2.97 2dmzA1 LYS 24 H 0.02 0.15 0.05 -0.55 8.42 8.08 2dmzA1 LYS 24 HA -0.01 0.06 0.26 -0.75 4.32 3.87 2dmzA1 LYS 24 HB2 0.01 -0.00 -0.01 -0.04 1.87 1.83 2dmzA1 LYS 24 HB3 -0.01 0.03 -0.04 -0.04 1.79 1.73 2dmzA1 LYS 24 HG2 -0.04 0.00 -0.02 -0.04 1.46 1.36 2dmzA1 LYS 24 HG3 -0.06 0.05 -0.02 -0.04 1.46 1.38 2dmzA1 LYS 24 HD2 -0.02 -0.09 0.06 -0.04 1.69 1.59 2dmzA1 LYS 24 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.61 2dmzA1 LYS 24 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.92 2dmzA1 LYS 24 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.90 2dmzA1 ASP 25 H -0.01 0.12 0.08 -0.55 8.40 8.04 2dmzA1 ASP 25 HA -0.00 0.09 0.49 -0.75 4.63 4.45 2dmzA1 ASP 25 HB2 -0.00 -0.01 0.22 -0.04 2.71 2.88 2dmzA1 ASP 25 HB3 -0.00 0.03 0.12 -0.04 2.70 2.81 2dmzA1 GLY 26 H 0.00 0.40 0.35 -0.55 8.43 8.64 2dmzA1 GLY 26 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 2dmzA1 GLY 26 HA3 0.01 0.16 0.82 -0.51 4.01 4.48 2dmzA1 GLN 27 H 0.01 0.29 0.05 -0.55 8.47 8.27 2dmzA1 GLN 27 HA 0.02 0.21 0.89 -0.75 4.36 4.73 2dmzA1 GLN 27 HB2 0.03 0.00 -0.18 -0.04 2.15 1.97 2dmzA1 GLN 27 HB3 0.03 -0.08 0.00 -0.04 2.02 1.93 2dmzA1 GLN 27 HG2 0.06 0.23 0.08 -0.04 2.40 2.72 2dmzA1 GLN 27 HG3 0.06 -0.01 0.17 -0.04 2.39 2.57 2dmzA1 GLN 27 HE21 0.08 -0.11 0.15 -0.04 6.97 7.04 2dmzA1 GLN 27 HE22 0.15 0.07 -0.05 -0.04 7.69 7.82 2dmzA1 SER 28 H 0.03 0.14 0.14 -0.55 8.46 8.22 2dmzA1 SER 28 HA 0.01 0.32 0.87 -0.75 4.49 4.94 2dmzA1 SER 28 HB2 0.01 -0.09 0.14 -0.04 3.95 3.97 2dmzA1 SER 28 HB3 0.01 0.10 -0.03 -0.04 3.93 3.97 2dmzA1 LEU 29 H 0.01 0.18 0.13 -0.55 8.37 8.15 2dmzA1 LEU 29 HA 0.02 0.13 0.48 -0.75 4.35 4.22 2dmzA1 LEU 29 HB2 0.01 0.14 0.12 -0.04 1.64 1.87 2dmzA1 LEU 29 HB3 0.01 -0.14 0.10 -0.04 1.64 1.57 2dmzA1 LEU 29 HG 0.01 -0.07 -0.08 -0.04 1.64 1.47 2dmzA1 LEU 29 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.89 2dmzA1 LEU 29 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 2dmzA1 GLY 30 H 0.01 0.09 0.02 -0.55 8.43 8.01 2dmzA1 GLY 30 HA2 0.00 0.05 0.26 -0.51 4.01 3.81 2dmzA1 GLY 30 HA3 0.00 0.15 0.47 -0.51 4.01 4.13 2dmzA1 ILE 31 H 0.01 0.10 -0.03 -0.55 8.25 7.79 2dmzA1 ILE 31 HA 0.03 0.20 0.96 -0.75 4.18 4.62 2dmzA1 ILE 31 HB 0.01 -0.05 -0.01 -0.04 1.89 1.80 2dmzA1 ILE 31 HG12 0.03 0.10 -0.12 -0.04 1.49 1.46 2dmzA1 ILE 31 HG13 0.02 -0.05 -0.71 -0.04 1.21 0.43 2dmzA1 ILE 31 HG23 0.02 0.04 -0.22 -0.04 0.93 0.74 2dmzA1 ILE 31 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.76 2dmzA1 ARG 32 H 0.03 0.51 0.14 -0.55 8.46 8.59 2dmzA1 ARG 32 HA 0.02 0.12 0.73 -0.75 4.34 4.46 2dmzA1 ARG 32 HB2 0.03 -0.17 0.10 -0.04 1.90 1.82 2dmzA1 ARG 32 HB3 0.03 0.10 0.02 -0.04 1.80 1.90 2dmzA1 ARG 32 HG2 0.02 -0.09 -0.23 -0.04 1.67 1.32 2dmzA1 ARG 32 HG3 0.01 0.04 -0.13 -0.04 1.67 1.55 2dmzA1 ARG 32 HD2 0.01 0.05 -0.01 -0.04 3.22 3.23 2dmzA1 ARG 32 HD3 0.01 -0.00 -0.14 -0.04 3.22 3.06 2dmzA1 ILE 33 H 0.03 0.17 0.23 -0.55 8.25 8.13 2dmzA1 ILE 33 HA 0.05 0.28 1.02 -0.75 4.18 4.77 2dmzA1 ILE 33 HB 0.03 0.00 0.04 -0.04 1.89 1.91 2dmzA1 ILE 33 HG12 0.02 0.03 0.04 -0.04 1.49 1.54 2dmzA1 ILE 33 HG13 0.02 -0.03 -0.04 -0.04 1.21 1.12 2dmzA1 ILE 33 HG23 0.01 0.04 -0.22 -0.04 0.93 0.72 2dmzA1 ILE 33 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 2dmzA1 VAL 34 H 0.10 0.33 0.37 -0.55 8.24 8.50 2dmzA1 VAL 34 HA 0.04 0.15 0.95 -0.75 4.13 4.52 2dmzA1 VAL 34 HB 0.11 -0.01 -0.10 -0.04 2.12 2.09 2dmzA1 VAL 34 HG13 0.40 0.04 -0.03 -0.04 0.97 1.34 2dmzA1 VAL 34 HG23 -0.06 -0.02 0.01 -0.04 0.95 0.84 2dmzA1 GLY 35 H -0.01 0.18 0.16 -0.55 8.43 8.21 2dmzA1 GLY 35 HA2 0.09 0.21 0.93 -0.51 4.01 4.72 2dmzA1 GLY 35 HA3 0.01 -0.04 0.37 -0.51 4.01 3.84 2dmzA1 TYR 36 H 0.26 0.45 0.25 -0.55 8.29 8.70 2dmzA1 TYR 36 HA 0.03 0.11 0.87 -0.75 4.56 4.82 2dmzA1 TYR 36 HB2 0.17 0.18 0.10 -0.04 3.06 3.47 2dmzA1 TYR 36 HB3 0.05 0.22 -0.20 -0.04 2.98 3.02 2dmzA1 TYR 36 HD2 0.04 0.04 -0.04 -0.04 7.15 7.15 2dmzA1 TYR 36 HE2 -0.06 -0.00 -0.03 -0.04 6.85 6.71 2dmzA1 VAL 37 H 0.11 -0.01 0.26 -0.55 8.24 8.05 2dmzA1 VAL 37 HA 0.08 0.22 0.94 -0.75 4.13 4.62 2dmzA1 VAL 37 HB 0.03 -0.07 0.03 -0.04 2.12 2.07 2dmzA1 VAL 37 HG13 0.03 0.02 -0.11 -0.04 0.97 0.88 2dmzA1 VAL 37 HG23 0.02 0.03 -0.16 -0.04 0.95 0.80 2dmzA1 GLY 38 H 0.16 -0.19 0.20 -0.55 8.43 8.05 2dmzA1 GLY 38 HA2 0.10 -0.13 0.30 -0.51 4.01 3.77 2dmzA1 GLY 38 HA3 0.07 0.14 0.23 -0.51 4.01 3.94 2dmzA1 THR 39 H 0.06 -0.06 0.03 -0.55 8.28 7.76 2dmzA1 THR 39 HA 0.04 0.09 0.29 -0.75 4.39 4.05 2dmzA1 THR 39 HB 0.03 -0.06 0.09 -0.04 4.32 4.35 2dmzA1 THR 39 HG23 0.05 0.05 -0.15 -0.04 1.22 1.13 2dmzA1 SER 40 H 0.04 0.06 0.14 -0.55 8.46 8.15 2dmzA1 SER 40 HA 0.05 0.19 0.67 -0.75 4.49 4.65 2dmzA1 SER 40 HB2 0.04 0.01 0.12 -0.04 3.95 4.08 2dmzA1 SER 40 HB3 0.06 0.01 0.01 -0.04 3.93 3.98 2dmzA1 HIS 41 H 0.06 0.16 0.17 -0.55 8.41 8.26 2dmzA1 HIS 41 HA 0.01 0.02 0.33 -0.75 4.63 4.24 2dmzA1 HIS 41 HB2 0.01 -0.07 -0.22 -0.04 3.26 2.94 2dmzA1 HIS 41 HB3 0.01 0.13 0.21 -0.04 3.20 3.51 2dmzA1 HIS 41 HD2 0.01 -0.01 0.13 -0.04 6.97 7.06 2dmzA1 HIS 41 HE1 0.00 -0.00 0.01 -0.04 7.75 7.72 2dmzA1 THR 42 H 0.03 0.21 -0.15 -0.55 8.28 7.82 2dmzA1 THR 42 HA 0.03 0.13 0.63 -0.75 4.39 4.42 2dmzA1 THR 42 HB 0.04 -0.11 -0.02 -0.04 4.32 4.19 2dmzA1 THR 42 HG23 0.07 0.08 -0.18 -0.04 1.22 1.15 2dmzA1 GLY 43 H 0.01 0.16 0.05 -0.55 8.43 8.11 2dmzA1 GLY 43 HA2 -0.01 0.24 0.75 -0.51 4.01 4.49 2dmzA1 GLY 43 HA3 -0.01 0.00 0.37 -0.51 4.01 3.87 2dmzA1 GLU 44 H 0.02 0.10 -0.59 -0.55 8.60 7.59 2dmzA1 GLU 44 HA -0.02 0.12 0.56 -0.75 4.29 4.19 2dmzA1 GLU 44 HB2 0.08 0.01 0.04 -0.04 2.09 2.18 2dmzA1 GLU 44 HB3 0.15 -0.08 0.19 -0.04 1.99 2.21 2dmzA1 GLU 44 HG2 0.05 -0.08 -0.07 -0.04 2.34 2.20 2dmzA1 GLU 44 HG3 0.09 -0.03 0.02 -0.04 2.34 2.38 2dmzA1 ALA 45 H -0.17 0.02 0.13 -0.55 8.40 7.84 2dmzA1 ALA 45 HA -0.05 0.31 0.82 -0.75 4.34 4.66 2dmzA1 ALA 45 HB3 -0.36 -0.00 -0.00 -0.04 1.41 1.01 2dmzA1 SER 46 H 0.06 0.25 0.03 -0.55 8.46 8.25 2dmzA1 SER 46 HA 0.20 -0.05 0.40 -0.75 4.49 4.29 2dmzA1 SER 46 HB2 0.08 0.08 -0.11 -0.04 3.95 3.96 2dmzA1 SER 46 HB3 0.07 0.10 -0.47 -0.04 3.93 3.59 2dmzA1 GLY 47 H 0.26 0.18 0.19 -0.55 8.43 8.51 2dmzA1 GLY 47 HA2 0.04 0.12 0.39 -0.51 4.01 4.04 2dmzA1 GLY 47 HA3 -0.03 0.22 0.82 -0.51 4.01 4.50 2dmzA1 ILE 48 H -0.15 0.27 0.22 -0.55 8.25 8.05 2dmzA1 ILE 48 HA 0.08 0.37 0.96 -0.75 4.18 4.83 2dmzA1 ILE 48 HB -0.11 0.14 0.21 -0.04 1.89 2.08 2dmzA1 ILE 48 HG12 -0.02 0.10 0.05 -0.04 1.49 1.57 2dmzA1 ILE 48 HG13 -0.02 -0.03 -0.09 -0.04 1.21 1.03 2dmzA1 ILE 48 HG23 -0.02 -0.03 -0.10 -0.04 0.93 0.74 2dmzA1 ILE 48 HD13 0.03 -0.04 -0.13 -0.04 0.88 0.69 2dmzA1 TYR 49 H 0.24 0.34 0.41 -0.55 8.29 8.72 2dmzA1 TYR 49 HA 0.00 0.41 1.14 -0.75 4.56 5.35 2dmzA1 TYR 49 HB2 0.10 -0.06 -0.02 -0.04 3.06 3.04 2dmzA1 TYR 49 HB3 0.01 -0.02 -0.00 -0.04 2.98 2.92 2dmzA1 TYR 49 HD2 0.02 0.07 -0.32 -0.04 7.15 6.88 2dmzA1 TYR 49 HE2 -0.10 -0.03 -0.37 -0.04 6.85 6.31 2dmzA1 VAL 50 H 0.12 0.41 0.21 -0.55 8.24 8.43 2dmzA1 VAL 50 HA 0.06 0.25 0.61 -0.75 4.13 4.30 2dmzA1 VAL 50 HB 0.07 -0.06 0.04 -0.04 2.12 2.13 2dmzA1 VAL 50 HG13 0.05 -0.03 -0.38 -0.04 0.97 0.56 2dmzA1 VAL 50 HG23 0.03 0.01 -0.13 -0.04 0.95 0.82 2dmzA1 LYS 51 H 0.08 0.33 0.19 -0.55 8.42 8.46 2dmzA1 LYS 51 HA 0.09 0.02 0.31 -0.75 4.32 3.98 2dmzA1 LYS 51 HB2 0.07 0.01 -0.18 -0.04 1.87 1.72 2dmzA1 LYS 51 HB3 0.05 -0.09 -0.14 -0.04 1.79 1.56 2dmzA1 LYS 51 HG2 0.03 -0.00 -0.09 -0.04 1.46 1.35 2dmzA1 LYS 51 HG3 0.04 0.01 -0.24 -0.04 1.46 1.23 2dmzA1 LYS 51 HD2 0.05 0.01 0.03 -0.04 1.69 1.74 2dmzA1 LYS 51 HD3 0.06 -0.03 -0.03 -0.04 1.68 1.63 2dmzA1 LYS 51 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 2dmzA1 LYS 51 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 2dmzA1 SER 52 H 0.05 0.24 -0.03 -0.55 8.46 8.18 2dmzA1 SER 52 HA 0.04 0.17 0.48 -0.75 4.49 4.42 2dmzA1 SER 52 HB2 0.02 -0.08 -0.17 -0.04 3.95 3.68 2dmzA1 SER 52 HB3 0.02 -0.04 0.01 -0.04 3.93 3.89 2dmzA1 VAL 53 H 0.04 0.25 0.06 -0.55 8.24 8.03 2dmzA1 VAL 53 HA 0.04 0.10 0.94 -0.75 4.13 4.46 2dmzA1 VAL 53 HB 0.10 -0.01 0.11 -0.04 2.12 2.27 2dmzA1 VAL 53 HG13 0.10 0.07 -0.10 -0.04 0.97 1.00 2dmzA1 VAL 53 HG23 0.06 -0.01 -0.37 -0.04 0.95 0.59 2dmzA1 ILE 54 H 0.01 0.19 -0.02 -0.55 8.25 7.87 2dmzA1 ILE 54 HA -0.04 0.08 0.41 -0.75 4.18 3.88 2dmzA1 ILE 54 HB -0.02 -0.14 0.12 -0.04 1.89 1.82 2dmzA1 ILE 54 HG12 -0.01 0.02 -0.05 -0.04 1.49 1.41 2dmzA1 ILE 54 HG13 -0.02 0.05 -0.04 -0.04 1.21 1.16 2dmzA1 ILE 54 HG23 -0.05 0.03 -0.19 -0.04 0.93 0.68 2dmzA1 ILE 54 HD13 0.00 -0.07 -0.24 -0.04 0.88 0.53 2dmzA1 PRO 55 HA -0.80 0.04 0.48 -0.51 4.44 3.64 2dmzA1 PRO 55 HB2 -0.38 0.04 -0.00 -0.04 2.28 1.89 2dmzA1 PRO 55 HB3 -0.46 0.06 0.14 -0.04 2.02 1.72 2dmzA1 PRO 55 HG2 -0.14 0.03 0.08 -0.04 2.03 1.96 2dmzA1 PRO 55 HG3 -0.14 0.05 0.09 -0.04 2.03 1.99 2dmzA1 PRO 55 HD2 -0.09 0.03 0.22 -0.04 3.68 3.80 2dmzA1 PRO 55 HD3 -0.10 0.21 0.26 -0.04 3.65 3.98 2dmzA1 GLY 56 H -0.77 0.14 0.18 -0.55 8.43 7.44 2dmzA1 GLY 56 HA2 -0.15 0.04 0.33 -0.51 4.01 3.71 2dmzA1 GLY 56 HA3 -0.09 0.10 0.47 -0.51 4.01 3.98 2dmzA1 SER 57 H -0.29 0.04 -0.07 -0.55 8.46 7.60 2dmzA1 SER 57 HA 0.03 0.23 0.86 -0.75 4.49 4.85 2dmzA1 SER 57 HB2 0.00 -0.03 -0.20 -0.04 3.95 3.68 2dmzA1 SER 57 HB3 -0.05 0.08 -0.26 -0.04 3.93 3.66 2dmzA1 ALA 58 H 0.07 0.41 0.18 -0.55 8.40 8.51 2dmzA1 ALA 58 HA 0.19 0.08 0.47 -0.75 4.34 4.32 2dmzA1 ALA 58 HB3 0.04 0.00 0.13 -0.04 1.41 1.54 2dmzA1 ALA 59 H 0.03 0.46 0.05 -0.55 8.40 8.39 2dmzA1 ALA 59 HA 0.03 -0.04 0.40 -0.75 4.34 3.98 2dmzA1 ALA 59 HB3 0.04 0.05 0.03 -0.04 1.41 1.49 2dmzA1 TYR 60 H 0.08 0.12 -0.21 -0.55 8.29 7.73 2dmzA1 TYR 60 HA -0.03 0.06 0.34 -0.75 4.56 4.18 2dmzA1 TYR 60 HB2 -0.11 0.20 0.06 -0.04 3.06 3.17 2dmzA1 TYR 60 HB3 -0.31 -0.15 0.19 -0.04 2.98 2.67 2dmzA1 TYR 60 HD2 -0.16 0.05 -0.06 -0.04 7.15 6.94 2dmzA1 TYR 60 HE2 -0.00 0.03 -0.00 -0.04 6.85 6.83 2dmzA1 HIS 61 H -0.10 0.64 -0.10 -0.55 8.41 8.30 2dmzA1 HIS 61 HA 0.01 -0.02 0.36 -0.75 4.63 4.22 2dmzA1 HIS 61 HB2 0.03 0.07 0.20 -0.04 3.26 3.52 2dmzA1 HIS 61 HB3 0.02 -0.04 0.00 -0.04 3.20 3.14 2dmzA1 HIS 61 HD2 0.14 0.02 -0.01 -0.04 6.97 7.07 2dmzA1 HIS 61 HE1 0.04 0.17 -0.32 -0.04 7.75 7.59 2dmzA1 ASN 62 H 0.08 0.68 0.02 -0.55 8.53 8.77 2dmzA1 ASN 62 HA -0.05 -0.01 0.38 -0.75 4.76 4.33 2dmzA1 ASN 62 HB2 -0.02 0.09 0.17 -0.04 2.88 3.07 2dmzA1 ASN 62 HB3 -0.03 -0.19 0.14 -0.04 2.79 2.66 2dmzA1 ASN 62 HD21 -0.28 0.03 0.01 -0.04 7.03 6.74 2dmzA1 ASN 62 HD22 -0.13 0.00 0.08 -0.04 7.74 7.65 2dmzA1 GLY 63 H 0.00 0.55 -0.08 -0.55 8.43 8.36 2dmzA1 GLY 63 HA2 -0.03 0.02 0.25 -0.51 4.01 3.74 2dmzA1 GLY 63 HA3 0.03 0.14 0.57 -0.51 4.01 4.23 2dmzA1 HIS 64 H 0.16 -0.02 -0.02 -0.55 8.41 7.98 2dmzA1 HIS 64 HA 0.01 0.26 0.86 -0.75 4.63 5.01 2dmzA1 HIS 64 HB2 0.06 -0.09 -0.02 -0.04 3.26 3.17 2dmzA1 HIS 64 HB3 0.12 -0.02 -0.09 -0.04 3.20 3.17 2dmzA1 HIS 64 HD2 -0.01 0.13 -0.84 -0.04 6.97 6.21 2dmzA1 HIS 64 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.68 2dmzA1 ILE 65 H 0.14 0.00 0.09 -0.55 8.25 7.93 2dmzA1 ILE 65 HA 0.14 0.17 0.75 -0.75 4.18 4.49 2dmzA1 ILE 65 HB 0.07 -0.05 0.09 -0.04 1.89 1.96 2dmzA1 ILE 65 HG12 0.06 0.02 -0.10 -0.04 1.49 1.43 2dmzA1 ILE 65 HG13 0.15 -0.05 -0.18 -0.04 1.21 1.09 2dmzA1 ILE 65 HG23 0.04 0.01 -0.20 -0.04 0.93 0.74 2dmzA1 ILE 65 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.86 2dmzA1 GLN 66 H 0.09 0.28 0.10 -0.55 8.47 8.38 2dmzA1 GLN 66 HA 0.06 0.09 0.60 -0.75 4.36 4.36 2dmzA1 GLN 66 HB2 0.05 0.11 -0.13 -0.04 2.15 2.14 2dmzA1 GLN 66 HB3 0.05 -0.09 0.02 -0.04 2.02 1.96 2dmzA1 GLN 66 HG2 0.02 0.01 -0.22 -0.04 2.40 2.17 2dmzA1 GLN 66 HG3 0.04 0.20 -0.65 -0.04 2.39 1.94 2dmzA1 GLN 66 HE21 0.02 -0.03 -0.59 -0.04 6.97 6.32 2dmzA1 GLN 66 HE22 0.02 0.18 -0.49 -0.04 7.69 7.35 2dmzA1 VAL 67 H 0.06 0.06 0.00 -0.55 8.24 7.81 2dmzA1 VAL 67 HA 0.07 0.19 0.32 -0.75 4.13 3.96 2dmzA1 VAL 67 HB 0.05 -0.01 0.11 -0.04 2.12 2.24 2dmzA1 VAL 67 HG13 0.05 0.01 -0.19 -0.04 0.97 0.79 2dmzA1 VAL 67 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.84 2dmzA1 ASN 68 H 0.08 0.23 0.16 -0.55 8.53 8.45 2dmzA1 ASN 68 HA 0.07 -0.02 0.31 -0.75 4.76 4.36 2dmzA1 ASN 68 HB2 0.05 0.21 0.16 -0.04 2.88 3.26 2dmzA1 ASN 68 HB3 0.04 -0.03 0.15 -0.04 2.79 2.91 2dmzA1 ASN 68 HD21 0.03 0.05 -0.11 -0.04 7.03 6.95 2dmzA1 ASN 68 HD22 0.03 -0.02 -0.11 -0.04 7.74 7.60 2dmzA1 ASP 69 H 0.13 -0.01 0.01 -0.55 8.40 7.99 2dmzA1 ASP 69 HA 0.09 0.21 0.84 -0.75 4.63 5.01 2dmzA1 ASP 69 HB2 0.06 0.12 -0.02 -0.04 2.71 2.83 2dmzA1 ASP 69 HB3 0.02 -0.10 -0.11 -0.04 2.70 2.47 2dmzA1 LYS 70 H -0.05 0.24 0.12 -0.55 8.42 8.18 2dmzA1 LYS 70 HA -0.53 0.30 1.06 -0.75 4.32 4.40 2dmzA1 LYS 70 HB2 -0.19 -0.01 0.03 -0.04 1.87 1.66 2dmzA1 LYS 70 HB3 -0.26 -0.00 0.18 -0.04 1.79 1.67 2dmzA1 LYS 70 HG2 -0.59 0.12 -0.06 -0.04 1.46 0.89 2dmzA1 LYS 70 HG3 -1.30 -0.05 -0.10 -0.04 1.46 -0.03 2dmzA1 LYS 70 HD2 -0.24 0.05 -0.02 -0.04 1.69 1.44 2dmzA1 LYS 70 HD3 -0.27 -0.01 -0.02 -0.04 1.68 1.34 2dmzA1 LYS 70 HE2 -0.25 -0.06 -0.19 -0.04 2.99 2.45 2dmzA1 LYS 70 HE3 -0.21 0.04 -0.08 -0.04 2.99 2.70 2dmzA1 ILE 71 H -0.25 0.46 0.20 -0.55 8.25 8.11 2dmzA1 ILE 71 HA -0.16 0.19 0.74 -0.75 4.18 4.20 2dmzA1 ILE 71 HB -0.12 -0.01 0.05 -0.04 1.89 1.77 2dmzA1 ILE 71 HG12 -0.06 -0.02 -0.14 -0.04 1.49 1.23 2dmzA1 ILE 71 HG13 -0.09 0.00 -0.20 -0.04 1.21 0.88 2dmzA1 ILE 71 HG23 -0.11 -0.01 -0.23 -0.04 0.93 0.54 2dmzA1 ILE 71 HD13 -0.06 0.01 -0.22 -0.04 0.88 0.57 2dmzA1 VAL 72 H -0.16 0.61 0.40 -0.55 8.24 8.53 2dmzA1 VAL 72 HA -0.15 0.19 0.78 -0.75 4.13 4.21 2dmzA1 VAL 72 HB -0.11 -0.06 0.02 -0.04 2.12 1.93 2dmzA1 VAL 72 HG13 -0.14 0.01 -0.13 -0.04 0.97 0.66 2dmzA1 VAL 72 HG23 -0.13 0.01 -0.08 -0.04 0.95 0.71 2dmzA1 ALA 73 H -0.14 0.33 0.23 -0.55 8.40 8.27 2dmzA1 ALA 73 HA -0.19 0.02 0.70 -0.75 4.34 4.12 2dmzA1 ALA 73 HB3 -0.11 0.01 -0.28 -0.04 1.41 0.99 2dmzA1 VAL 74 H -0.14 0.72 0.22 -0.55 8.24 8.48 2dmzA1 VAL 74 HA -0.06 0.07 1.02 -0.75 4.13 4.41 2dmzA1 VAL 74 HB -0.08 0.03 0.11 -0.04 2.12 2.14 2dmzA1 VAL 74 HG13 -0.03 0.03 -0.21 -0.04 0.97 0.72 2dmzA1 VAL 74 HG23 -0.07 -0.01 -0.21 -0.04 0.95 0.62 2dmzA1 ASP 75 H -0.00 0.41 -0.03 -0.55 8.40 8.23 2dmzA1 ASP 75 HA 0.08 -0.01 0.44 -0.75 4.63 4.38 2dmzA1 ASP 75 HB2 0.02 0.07 0.27 -0.04 2.71 3.03 2dmzA1 ASP 75 HB3 -0.00 -0.04 -0.04 -0.04 2.70 2.57 2dmzA1 GLY 76 H -0.02 0.10 -0.54 -0.55 8.43 7.43 2dmzA1 GLY 76 HA2 -0.04 -0.00 0.20 -0.51 4.01 3.66 2dmzA1 GLY 76 HA3 -0.01 0.22 0.71 -0.51 4.01 4.42 2dmzA1 VAL 77 H -0.05 0.68 -0.49 -0.55 8.24 7.82 2dmzA1 VAL 77 HA -0.08 0.07 0.45 -0.75 4.13 3.82 2dmzA1 VAL 77 HB -0.12 -0.04 0.23 -0.04 2.12 2.15 2dmzA1 VAL 77 HG13 -0.20 0.00 -0.20 -0.04 0.97 0.53 2dmzA1 VAL 77 HG23 -0.02 0.05 0.01 -0.04 0.95 0.95 2dmzA1 ASN 78 H -0.13 0.24 0.22 -0.55 8.53 8.32 2dmzA1 ASN 78 HA -0.19 0.11 0.57 -0.75 4.76 4.50 2dmzA1 ASN 78 HB2 -0.08 0.09 0.19 -0.04 2.88 3.04 2dmzA1 ASN 78 HB3 -0.08 -0.01 0.27 -0.04 2.79 2.93 2dmzA1 ASN 78 HD21 -0.03 0.03 0.03 -0.04 7.03 7.02 2dmzA1 ASN 78 HD22 -0.01 -0.01 0.06 -0.04 7.74 7.74 2dmzA1 ILE 79 H -0.35 0.33 0.35 -0.55 8.25 8.03 2dmzA1 ILE 79 HA -1.83 0.10 0.46 -0.75 4.18 2.16 2dmzA1 ILE 79 HB -0.23 -0.07 0.02 -0.04 1.89 1.57 2dmzA1 ILE 79 HG12 -0.21 -0.12 -0.31 -0.04 1.49 0.81 2dmzA1 ILE 79 HG13 -0.19 0.18 -0.59 -0.04 1.21 0.57 2dmzA1 ILE 79 HG23 -0.46 0.02 -0.09 -0.04 0.93 0.37 2dmzA1 ILE 79 HD13 -0.10 0.00 -0.19 -0.04 0.88 0.55 2dmzA1 GLN 80 H -0.20 0.08 -0.57 -0.55 8.47 7.23 2dmzA1 GLN 80 HA -0.08 0.07 0.42 -0.75 4.36 4.01 2dmzA1 GLN 80 HB2 -0.02 -0.05 0.08 -0.04 2.15 2.12 2dmzA1 GLN 80 HB3 -0.02 0.03 -0.00 -0.04 2.02 1.99 2dmzA1 GLN 80 HG2 -0.08 -0.01 0.11 -0.04 2.40 2.38 2dmzA1 GLN 80 HG3 -0.09 0.06 0.10 -0.04 2.39 2.42 2dmzA1 GLN 80 HE21 -0.06 -0.01 -0.00 -0.04 6.97 6.86 2dmzA1 GLN 80 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.61 2dmzA1 GLY 81 H 0.13 0.11 -0.24 -0.55 8.43 7.89 2dmzA1 GLY 81 HA2 0.07 0.23 0.85 -0.51 4.01 4.65 2dmzA1 GLY 81 HA3 0.10 -0.03 0.34 -0.51 4.01 3.91 2dmzA1 PHE 82 H 0.22 0.63 -0.41 -0.55 8.34 8.23 2dmzA1 PHE 82 HA -0.03 0.14 0.77 -0.75 4.62 4.75 2dmzA1 PHE 82 HB2 -0.05 0.21 0.04 -0.04 3.15 3.31 2dmzA1 PHE 82 HB3 -0.06 -0.09 -0.07 -0.04 3.06 2.80 2dmzA1 PHE 82 HD2 -0.02 -0.09 -0.44 -0.04 7.28 6.69 2dmzA1 PHE 82 HE2 -0.01 0.01 -0.06 -0.04 7.38 7.28 2dmzA1 PHE 82 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.18 2dmzA1 ALA 83 H -0.10 0.09 0.14 -0.55 8.40 7.99 2dmzA1 ALA 83 HA -0.12 0.30 0.86 -0.75 4.34 4.63 2dmzA1 ALA 83 HB3 -0.58 -0.01 0.07 -0.04 1.41 0.85 2dmzA1 ASN 84 H -0.16 0.25 0.13 -0.55 8.53 8.20 2dmzA1 ASN 84 HA -0.04 0.10 0.28 -0.75 4.76 4.35 2dmzA1 ASN 84 HB2 -0.04 -0.04 0.14 -0.04 2.88 2.90 2dmzA1 ASN 84 HB3 -0.00 0.07 -0.01 -0.04 2.79 2.80 2dmzA1 ASN 84 HD21 0.01 0.03 -0.19 -0.04 7.03 6.84 2dmzA1 ASN 84 HD22 0.02 -0.01 -0.32 -0.04 7.74 7.39 2dmzA1 HIS 85 H -0.44 0.11 -0.19 -0.55 8.41 7.34 2dmzA1 HIS 85 HA 0.02 0.10 0.45 -0.75 4.63 4.44 2dmzA1 HIS 85 HB2 0.00 0.07 -0.01 -0.04 3.26 3.28 2dmzA1 HIS 85 HB3 0.00 0.05 0.08 -0.04 3.20 3.30 2dmzA1 HIS 85 HD2 -0.03 0.08 -0.07 -0.04 6.97 6.91 2dmzA1 HIS 85 HE1 -0.01 0.07 0.02 -0.04 7.75 7.79 2dmzA1 ASP 86 H -0.41 0.02 -0.22 -0.55 8.40 7.24 2dmzA1 ASP 86 HA 0.10 0.07 0.40 -0.75 4.63 4.45 2dmzA1 ASP 86 HB2 -0.10 -0.05 0.18 -0.04 2.71 2.69 2dmzA1 ASP 86 HB3 0.01 -0.03 0.10 -0.04 2.70 2.74 2dmzA1 VAL 87 H 0.02 0.57 -0.38 -0.55 8.24 7.90 2dmzA1 VAL 87 HA 0.11 0.07 0.49 -0.75 4.13 4.04 2dmzA1 VAL 87 HB 0.02 0.12 0.02 -0.04 2.12 2.23 2dmzA1 VAL 87 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.80 2dmzA1 VAL 87 HG23 0.05 -0.00 -0.22 -0.04 0.95 0.73 2dmzA1 VAL 88 H 0.04 0.43 -0.07 -0.55 8.24 8.09 2dmzA1 VAL 88 HA 0.03 0.02 0.42 -0.75 4.13 3.84 2dmzA1 VAL 88 HB 0.06 0.10 0.23 -0.04 2.12 2.47 2dmzA1 VAL 88 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.89 2dmzA1 VAL 88 HG23 0.04 -0.03 0.04 -0.04 0.95 0.96 2dmzA1 GLU 89 H 0.06 0.48 -0.07 -0.55 8.60 8.52 2dmzA1 GLU 89 HA 0.04 0.03 0.37 -0.75 4.29 3.97 2dmzA1 GLU 89 HB2 0.04 0.01 0.03 -0.04 2.09 2.13 2dmzA1 GLU 89 HB3 0.05 0.00 0.10 -0.04 1.99 2.10 2dmzA1 GLU 89 HG2 0.09 0.09 0.07 -0.04 2.34 2.55 2dmzA1 GLU 89 HG3 0.08 0.04 -0.12 -0.04 2.34 2.31 2dmzA1 VAL 90 H 0.07 0.23 -0.51 -0.55 8.24 7.48 2dmzA1 VAL 90 HA 0.05 0.03 0.36 -0.75 4.13 3.82 2dmzA1 VAL 90 HB 0.03 0.18 0.16 -0.04 2.12 2.45 2dmzA1 VAL 90 HG13 -0.02 -0.04 -0.05 -0.04 0.97 0.82 2dmzA1 VAL 90 HG23 0.15 -0.02 0.06 -0.04 0.95 1.10 2dmzA1 LEU 91 H 0.02 0.45 -0.15 -0.55 8.37 8.15 2dmzA1 LEU 91 HA 0.00 -0.01 0.38 -0.75 4.35 3.97 2dmzA1 LEU 91 HB2 0.01 0.12 0.18 -0.04 1.64 1.91 2dmzA1 LEU 91 HB3 0.01 -0.09 0.05 -0.04 1.64 1.56 2dmzA1 LEU 91 HG 0.01 0.30 0.11 -0.04 1.64 2.02 2dmzA1 LEU 91 HD13 0.01 -0.05 -0.01 -0.04 0.93 0.84 2dmzA1 LEU 91 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.78 2dmzA1 ARG 92 H 0.02 0.39 -0.13 -0.55 8.46 8.19 2dmzA1 ARG 92 HA 0.01 -0.00 0.40 -0.75 4.34 4.00 2dmzA1 ARG 92 HB2 0.02 0.08 0.12 -0.04 1.90 2.08 2dmzA1 ARG 92 HB3 0.01 -0.03 0.03 -0.04 1.80 1.78 2dmzA1 ARG 92 HG2 0.01 -0.06 0.03 -0.04 1.67 1.61 2dmzA1 ARG 92 HG3 0.02 0.17 0.06 -0.04 1.67 1.88 2dmzA1 ARG 92 HD2 0.02 -0.05 -0.08 -0.04 3.22 3.08 2dmzA1 ARG 92 HD3 0.02 0.02 -0.01 -0.04 3.22 3.20 2dmzA1 ASN 93 H 0.02 0.46 -0.20 -0.55 8.53 8.26 2dmzA1 ASN 93 HA 0.01 -0.03 0.40 -0.75 4.76 4.39 2dmzA1 ASN 93 HB2 0.03 0.09 0.18 -0.04 2.88 3.13 2dmzA1 ASN 93 HB3 0.02 -0.08 -0.02 -0.04 2.79 2.67 2dmzA1 ASN 93 HD21 0.04 0.12 -0.25 -0.04 7.03 6.89 2dmzA1 ASN 93 HD22 0.03 -0.11 -0.05 -0.04 7.74 7.56 2dmzA1 ALA 94 H 0.01 0.38 -0.24 -0.55 8.40 8.00 2dmzA1 ALA 94 HA 0.00 -0.11 0.36 -0.75 4.34 3.84 2dmzA1 ALA 94 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 2dmzA1 GLY 95 H -0.00 0.01 0.09 -0.55 8.43 7.99 2dmzA1 GLY 95 HA2 -0.00 0.25 0.68 -0.51 4.01 4.43 2dmzA1 GLY 95 HA3 -0.01 -0.09 0.38 -0.51 4.01 3.78 2dmzA1 GLN 96 H -0.01 0.10 0.14 -0.55 8.47 8.15 2dmzA1 GLN 96 HA -0.02 0.07 0.42 -0.75 4.36 4.07 2dmzA1 GLN 96 HB2 -0.01 0.04 0.20 -0.04 2.15 2.34 2dmzA1 GLN 96 HB3 -0.02 -0.08 0.17 -0.04 2.02 2.05 2dmzA1 GLN 96 HG2 -0.03 -0.02 -0.03 -0.04 2.40 2.28 2dmzA1 GLN 96 HG3 -0.02 -0.02 0.18 -0.04 2.39 2.49 2dmzA1 GLN 96 HE21 -0.01 0.61 0.11 -0.04 6.97 7.64 2dmzA1 GLN 96 HE22 -0.01 -0.08 -0.01 -0.04 7.69 7.55 2dmzA1 VAL 97 H -0.04 0.02 -0.05 -0.55 8.24 7.63 2dmzA1 VAL 97 HA -0.12 0.19 0.48 -0.75 4.13 3.92 2dmzA1 VAL 97 HB -0.05 -0.03 0.16 -0.04 2.12 2.15 2dmzA1 VAL 97 HG13 -0.25 -0.00 -0.13 -0.04 0.97 0.54 2dmzA1 VAL 97 HG23 -0.05 0.01 0.01 -0.04 0.95 0.88 2dmzA1 VAL 98 H -0.13 0.57 0.34 -0.55 8.24 8.47 2dmzA1 VAL 98 HA -0.06 0.12 0.91 -0.75 4.13 4.35 2dmzA1 VAL 98 HB -0.05 -0.07 0.22 -0.04 2.12 2.18 2dmzA1 VAL 98 HG13 -0.02 -0.04 -0.13 -0.04 0.97 0.74 2dmzA1 VAL 98 HG23 -0.03 0.03 -0.23 -0.04 0.95 0.68 2dmzA1 HIS 99 H 0.01 0.23 0.09 -0.55 8.41 8.19 2dmzA1 HIS 99 HA -0.01 0.33 0.56 -0.75 4.63 4.76 2dmzA1 HIS 99 HB2 -0.02 -0.00 0.09 -0.04 3.26 3.30 2dmzA1 HIS 99 HB3 -0.02 -0.01 -0.06 -0.04 3.20 3.07 2dmzA1 HIS 99 HD2 0.01 -0.04 -0.38 -0.04 6.97 6.52 2dmzA1 HIS 99 HE1 -0.00 0.03 -0.08 -0.04 7.75 7.65 2dmzA1 LEU 100 H 0.04 0.82 0.37 -0.55 8.37 9.04 2dmzA1 LEU 100 HA -0.03 -0.06 0.72 -0.75 4.35 4.23 2dmzA1 LEU 100 HB2 -0.00 0.09 0.15 -0.04 1.64 1.83 2dmzA1 LEU 100 HB3 -0.01 -0.00 0.08 -0.04 1.64 1.66 2dmzA1 LEU 100 HG -0.02 -0.00 -0.07 -0.04 1.64 1.50 2dmzA1 LEU 100 HD13 -0.08 0.02 -0.13 -0.04 0.93 0.69 2dmzA1 LEU 100 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.79 2dmzA1 THR 101 H -0.09 0.63 0.43 -0.55 8.28 8.70 2dmzA1 THR 101 HA -0.17 0.33 1.00 -0.75 4.39 4.80 2dmzA1 THR 101 HB -0.12 -0.20 0.30 -0.04 4.32 4.26 2dmzA1 THR 101 HG23 -0.11 0.01 -0.14 -0.04 1.22 0.94 2dmzA1 LEU 102 H -0.51 0.57 0.30 -0.55 8.37 8.18 2dmzA1 LEU 102 HA -0.22 0.26 1.03 -0.75 4.35 4.66 2dmzA1 LEU 102 HB2 -0.79 0.07 -0.01 -0.04 1.64 0.86 2dmzA1 LEU 102 HB3 -0.16 -0.05 -0.02 -0.04 1.64 1.37 2dmzA1 LEU 102 HG -0.15 -0.05 -0.41 -0.04 1.64 0.99 2dmzA1 LEU 102 HD13 -0.26 0.01 -0.23 -0.04 0.93 0.41 2dmzA1 LEU 102 HD23 0.02 0.00 -0.12 -0.04 0.89 0.74 2dmzA1 VAL 103 H -0.14 0.33 0.21 -0.55 8.24 8.10 2dmzA1 VAL 103 HA 0.03 0.39 0.88 -0.75 4.13 4.68 2dmzA1 VAL 103 HB -0.07 -0.02 -0.21 -0.04 2.12 1.78 2dmzA1 VAL 103 HG13 -0.19 0.00 0.07 -0.04 0.97 0.81 2dmzA1 VAL 103 HG23 0.03 -0.02 -0.40 -0.04 0.95 0.52 2dmzA1 ARG 104 H 0.23 0.46 0.21 -0.55 8.46 8.81 2dmzA1 ARG 104 HA 0.17 0.16 0.98 -0.75 4.34 4.90 2dmzA1 ARG 104 HB2 0.13 0.06 0.09 -0.04 1.90 2.14 2dmzA1 ARG 104 HB3 0.18 -0.01 0.01 -0.04 1.80 1.94 2dmzA1 ARG 104 HG2 0.23 0.02 0.09 -0.04 1.67 1.96 2dmzA1 ARG 104 HG3 0.09 0.09 -0.20 -0.04 1.67 1.61 2dmzA1 ARG 104 HD2 0.25 -0.03 -0.04 -0.04 3.22 3.35 2dmzA1 ARG 104 HD3 -0.08 0.01 -0.05 -0.04 3.22 3.06 2dmzA1 ARG 105 H 0.29 0.13 0.14 -0.55 8.46 8.46 2dmzA1 ARG 105 HA 0.06 -0.03 0.39 -0.75 4.34 4.00 2dmzA1 ARG 105 HB2 0.26 -0.06 0.11 -0.04 1.90 2.16 2dmzA1 ARG 105 HB3 0.06 0.02 0.08 -0.04 1.80 1.92 2dmzA1 ARG 105 HG2 -0.13 0.24 -0.10 -0.04 1.67 1.65 2dmzA1 ARG 105 HG3 -0.52 -0.05 -0.06 -0.04 1.67 1.00 2dmzA1 ARG 105 HD2 -0.18 -0.02 -0.03 -0.04 3.22 2.95 2dmzA1 ARG 105 HD3 0.05 -0.06 -0.01 -0.04 3.22 3.16 2dmzA1 LYS 106 H -0.08 0.38 0.39 -0.55 8.42 8.55 2dmzA1 LYS 106 HA 0.00 0.01 0.36 -0.75 4.32 3.94 2dmzA1 LYS 106 HB2 -0.07 0.15 0.13 -0.04 1.87 2.05 2dmzA1 LYS 106 HB3 -0.03 -0.11 0.11 -0.04 1.79 1.72 2dmzA1 LYS 106 HG2 0.01 -0.07 -0.06 -0.04 1.46 1.30 2dmzA1 LYS 106 HG3 0.03 -0.17 -0.08 -0.04 1.46 1.20 2dmzA1 LYS 106 HD2 -0.03 0.21 -0.42 -0.04 1.69 1.41 2dmzA1 LYS 106 HD3 -0.02 -0.10 -0.04 -0.04 1.68 1.47 2dmzA1 LYS 106 HE2 0.02 -0.12 -0.06 -0.04 2.99 2.79 2dmzA1 LYS 106 HE3 0.04 0.07 -0.29 -0.04 2.99 2.77 2dmzA1 THR 107 H -0.02 0.11 0.11 -0.55 8.28 7.93 2dmzA1 THR 107 HA -0.02 0.04 0.32 -0.75 4.39 3.97 2dmzA1 THR 107 HB -0.04 0.15 0.26 -0.04 4.32 4.65 2dmzA1 THR 107 HG23 -0.02 -0.02 0.08 -0.04 1.22 1.21 2dmzA1 SER 108 H -0.02 0.06 -0.06 -0.55 8.46 7.90 2dmzA1 SER 108 HA -0.01 0.20 0.84 -0.75 4.49 4.77 2dmzA1 SER 108 HB2 0.01 0.29 -0.20 -0.04 3.95 4.01 2dmzA1 SER 108 HB3 0.00 -0.11 -0.05 -0.04 3.93 3.74 2dmzA1 SER 109 H -0.01 0.11 0.12 -0.55 8.46 8.14 2dmzA1 SER 109 HA -0.02 0.04 0.34 -0.75 4.49 4.09 2dmzA1 SER 109 HB2 -0.02 0.02 0.03 -0.04 3.95 3.94 2dmzA1 SER 109 HB3 -0.01 -0.02 0.14 -0.04 3.93 4.00 2dmzA1 SER 110 H -0.03 -0.11 -0.51 -0.55 8.46 7.26 2dmzA1 SER 110 HA -0.07 -0.01 0.28 -0.75 4.49 3.93 2dmzA1 SER 110 HB2 -0.05 -0.06 -0.09 -0.04 3.95 3.71 2dmzA1 SER 110 HB3 -0.10 0.10 0.00 -0.04 3.93 3.90 2dmzA1 THR 111 H -0.08 0.06 0.16 -0.55 8.28 7.86 2dmzA1 THR 111 HA -0.04 0.18 0.89 -0.75 4.39 4.68 2dmzA1 THR 111 HB -0.05 -0.01 0.08 -0.04 4.32 4.30 2dmzA1 THR 111 HG23 -0.07 -0.01 0.05 -0.04 1.22 1.15 2dmzA1 SER 112 H -0.03 0.07 0.16 -0.55 8.46 8.12 2dmzA1 SER 112 HA -0.02 -0.01 0.34 -0.75 4.49 4.04 2dmzA1 SER 112 HB2 -0.02 -0.00 0.09 -0.04 3.95 3.98 2dmzA1 SER 112 HB3 -0.02 0.04 0.10 -0.04 3.93 4.01 2dmzA1 PRO 113 HA -0.02 0.11 0.41 -0.51 4.44 4.43 2dmzA1 PRO 113 HB2 0.00 -0.16 0.07 -0.04 2.28 2.15 2dmzA1 PRO 113 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 2dmzA1 PRO 113 HG2 -0.00 0.06 -0.06 -0.04 2.03 1.99 2dmzA1 PRO 113 HG3 -0.00 0.04 0.06 -0.04 2.03 2.08 2dmzA1 PRO 113 HD2 -0.01 0.09 0.19 -0.04 3.68 3.90 2dmzA1 PRO 113 HD3 -0.01 0.11 0.16 -0.04 3.65 3.86 2dmzA1 LEU 114 H -0.00 0.03 0.12 -0.55 8.37 7.97 2dmzA1 LEU 114 HA -0.01 0.23 0.80 -0.75 4.35 4.62 2dmzA1 LEU 114 HB2 0.01 -0.09 0.16 -0.04 1.64 1.67 2dmzA1 LEU 114 HB3 0.00 0.02 0.04 -0.04 1.64 1.66 2dmzA1 LEU 114 HG -0.00 -0.04 0.01 -0.04 1.64 1.57 2dmzA1 LEU 114 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 2dmzA1 LEU 114 HD23 -0.00 0.03 -0.05 -0.04 0.89 0.83 2dmzA1 GLU 115 H 0.00 0.01 0.03 -0.55 8.60 8.10 2dmzA1 GLU 115 HA -0.00 0.27 0.85 -0.75 4.29 4.65 2dmzA1 GLU 115 HB2 0.00 0.02 -0.08 -0.04 2.09 1.99 2dmzA1 GLU 115 HB3 0.00 -0.06 0.16 -0.04 1.99 2.05 2dmzA1 GLU 115 HG2 0.00 -0.06 0.03 -0.04 2.34 2.26 2dmzA1 GLU 115 HG3 0.00 0.08 -0.10 -0.04 2.34 2.28 2dmzA1 PRO 116 HA 0.01 0.04 0.47 -0.51 4.44 4.45 2dmzA1 PRO 116 HB2 -0.00 0.15 -0.01 -0.04 2.28 2.38 2dmzA1 PRO 116 HB3 0.00 -0.03 0.08 -0.04 2.02 2.02 2dmzA1 PRO 116 HG2 -0.00 0.03 0.00 -0.04 2.03 2.02 2dmzA1 PRO 116 HG3 -0.01 0.05 -0.04 -0.04 2.03 1.99 2dmzA1 PRO 116 HD2 -0.00 0.19 -0.06 -0.04 3.68 3.77 2dmzA1 PRO 116 HD3 -0.00 0.01 -0.50 -0.04 3.65 3.12 2dmzA1 PRO 117 HA 0.00 0.07 0.44 -0.51 4.44 4.44 2dmzA1 PRO 117 HB2 0.00 0.01 -0.00 -0.04 2.28 2.25 2dmzA1 PRO 117 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 2dmzA1 PRO 117 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 2dmzA1 PRO 117 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 2dmzA1 PRO 117 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 2dmzA1 PRO 117 HD3 0.01 0.15 0.24 -0.04 3.65 4.01 2dmzA1 SER 118 H -0.00 0.16 0.20 -0.55 8.46 8.27 2dmzA1 SER 118 HA -0.00 0.22 0.90 -0.75 4.49 4.85 2dmzA1 SER 118 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.95 2dmzA1 SER 118 HB3 -0.00 -0.03 -0.09 -0.04 3.93 3.76 2dmzA1 ASP 119 H -0.00 0.23 0.08 -0.55 8.40 8.16 2dmzA1 ASP 119 HA -0.00 0.13 0.69 -0.75 4.63 4.70 2dmzA1 ASP 119 HB2 -0.01 0.06 0.24 -0.04 2.71 2.96 2dmzA1 ASP 119 HB3 -0.00 0.03 0.13 -0.04 2.70 2.81 2dmzA1 ARG 120 H -0.00 0.35 0.12 -0.55 8.46 8.38 2dmzA1 ARG 120 HA -0.00 0.10 0.51 -0.75 4.34 4.19 2dmzA1 ARG 120 HB2 -0.00 -0.01 0.07 -0.04 1.90 1.92 2dmzA1 ARG 120 HB3 -0.00 0.07 0.07 -0.04 1.80 1.90 2dmzA1 ARG 120 HG2 -0.00 -0.19 -0.07 -0.04 1.67 1.37 2dmzA1 ARG 120 HG3 -0.00 0.05 0.02 -0.04 1.67 1.70 2dmzA1 ARG 120 HD2 -0.00 0.10 0.14 -0.04 3.22 3.42 2dmzA1 ARG 120 HD3 -0.00 -0.04 0.21 -0.04 3.22 3.35 2dmzA1 GLY 121 H -0.00 0.17 0.12 -0.55 8.43 8.18 2dmzA1 GLY 121 HA2 -0.00 0.20 0.64 -0.51 4.01 4.33 2dmzA1 GLY 121 HA3 -0.00 0.06 0.38 -0.51 4.01 3.93 2dmzA1 THR 122 H -0.00 0.28 -0.59 -0.55 8.28 7.41 2dmzA1 THR 122 HA -0.00 0.03 0.23 -0.75 4.39 3.89 2dmzA1 THR 122 HB -0.00 0.00 0.02 -0.04 4.32 4.30 2dmzA1 THR 122 HG23 -0.00 0.05 -0.21 -0.04 1.22 1.01 2dmzA1 VAL 123 H -0.00 -0.12 -0.60 -0.55 8.24 6.97 2dmzA1 VAL 123 HA -0.00 0.16 0.69 -0.75 4.13 4.23 2dmzA1 VAL 123 HB -0.00 0.10 0.02 -0.04 2.12 2.20 2dmzA1 VAL 123 HG13 -0.00 -0.05 -0.01 -0.04 0.97 0.86 2dmzA1 VAL 123 HG23 -0.00 -0.04 -0.05 -0.04 0.95 0.81 2dmzA1 SER 124 H -0.00 0.20 0.10 -0.55 8.46 8.21 2dmzA1 SER 124 HA -0.00 0.17 0.66 -0.75 4.49 4.56 2dmzA1 SER 124 HB2 -0.00 0.00 0.18 -0.04 3.95 4.09 2dmzA1 SER 124 HB3 -0.00 0.04 0.07 -0.04 3.93 4.00 2dmzA1 GLY 125 H -0.00 0.19 -0.66 -0.55 8.43 7.41 2dmzA1 GLY 125 HA2 -0.00 0.06 0.27 -0.51 4.01 3.83 2dmzA1 GLY 125 HA3 -0.00 0.17 0.69 -0.51 4.01 4.36 2dmzA1 PRO 126 HA -0.00 0.21 0.43 -0.51 4.44 4.56 2dmzA1 PRO 126 HB2 -0.00 0.03 0.05 -0.04 2.28 2.32 2dmzA1 PRO 126 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2dmzA1 PRO 126 HG2 -0.00 0.05 -0.01 -0.04 2.03 2.03 2dmzA1 PRO 126 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 2dmzA1 PRO 126 HD2 -0.00 0.14 0.23 -0.04 3.68 4.02 2dmzA1 PRO 126 HD3 -0.00 0.11 0.17 -0.04 3.65 3.89 2dmzA1 SER 127 H -0.00 0.09 -0.86 -0.55 8.46 7.13 2dmzA1 SER 127 HA -0.00 0.02 0.28 -0.75 4.49 4.03 2dmzA1 SER 127 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.89 2dmzA1 SER 127 HB3 -0.00 0.02 0.06 -0.04 3.93 3.96 2dmzA1 SER 128 H -0.00 0.23 -0.68 -0.55 8.46 7.47 2dmzA1 SER 128 HA -0.00 0.15 0.71 -0.75 4.49 4.59 2dmzA1 SER 128 HB2 -0.00 0.03 -0.21 -0.04 3.95 3.73 2dmzA1 SER 128 HB3 -0.00 -0.00 -0.09 -0.04 3.93 3.80 2dmzA1 GLY 129 H -0.00 0.13 0.03 -0.55 8.43 8.04 2dmzA1 GLY 129 HA2 -0.00 0.04 0.19 -0.51 4.01 3.73 2dmzA1 GLY 129 HA3 -0.00 0.04 0.14 -0.51 4.01 3.69