============================================================================= 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 -6.201 -2.893 -10.417 -99.200 -91.000 TYR 17 0.840 1.478 6.304 -10.406 -99.200 -91.000 TYR 36 0.840 -0.127 -6.665 2.983 -99.200 -91.000 HIS 41 0.900 -9.428 -20.523 -2.483 -99.200 -91.000 TYR 49 0.840 0.011 -4.225 -1.862 -99.200 -91.000 TYR 60 0.840 6.106 15.078 3.237 -99.200 -91.000 HIS 61 0.900 10.808 17.845 0.343 -99.200 -91.000 HIS 64 0.900 4.200 13.135 -8.849 -99.200 -91.000 PHE 82 1.000 12.673 -8.954 -8.275 -99.200 -91.000 HIS 85 0.900 15.240 -11.192 0.589 -99.200 -91.000 HIS 99 0.900 12.447 6.949 -14.414 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmzA11 GLY 1 HA2 -0.00 -0.08 0.20 -0.51 4.01 3.62 2dmzA11 GLY 1 HA3 -0.00 -0.02 0.12 -0.51 4.01 3.60 2dmzA11 SER 2 H -0.00 0.07 0.11 -0.55 8.46 8.10 2dmzA11 SER 2 HA -0.00 0.18 0.85 -0.75 4.49 4.76 2dmzA11 SER 2 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.98 2dmzA11 SER 2 HB3 -0.00 0.04 -0.00 -0.04 3.93 3.92 2dmzA11 SER 3 H -0.00 0.25 0.22 -0.55 8.46 8.39 2dmzA11 SER 3 HA -0.00 0.15 0.70 -0.75 4.49 4.58 2dmzA11 SER 3 HB2 -0.00 0.01 -0.05 -0.04 3.95 3.87 2dmzA11 SER 3 HB3 -0.00 -0.08 0.09 -0.04 3.93 3.90 2dmzA11 GLY 4 H -0.00 0.10 0.12 -0.55 8.43 8.10 2dmzA11 GLY 4 HA2 -0.00 -0.01 0.37 -0.51 4.01 3.86 2dmzA11 GLY 4 HA3 -0.00 0.24 0.88 -0.51 4.01 4.62 2dmzA11 SER 5 H 0.00 0.19 0.17 -0.55 8.46 8.27 2dmzA11 SER 5 HA -0.00 0.16 0.97 -0.75 4.49 4.87 2dmzA11 SER 5 HB2 -0.00 0.10 0.05 -0.04 3.95 4.06 2dmzA11 SER 5 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.86 2dmzA11 SER 6 H -0.00 0.10 0.12 -0.55 8.46 8.14 2dmzA11 SER 6 HA -0.00 0.17 0.61 -0.75 4.49 4.51 2dmzA11 SER 6 HB2 -0.00 -0.01 0.10 -0.04 3.95 3.99 2dmzA11 SER 6 HB3 -0.00 0.03 0.05 -0.04 3.93 3.97 2dmzA11 GLY 7 H -0.00 0.20 0.12 -0.55 8.43 8.20 2dmzA11 GLY 7 HA2 -0.00 0.10 0.67 -0.51 4.01 4.26 2dmzA11 GLY 7 HA3 0.00 0.07 0.26 -0.51 4.01 3.83 2dmzA11 GLY 8 H -0.00 0.19 0.07 -0.55 8.43 8.14 2dmzA11 GLY 8 HA2 -0.00 0.13 0.76 -0.51 4.01 4.39 2dmzA11 GLY 8 HA3 -0.00 0.03 0.35 -0.51 4.01 3.88 2dmzA11 SER 9 H -0.00 0.32 0.11 -0.55 8.46 8.34 2dmzA11 SER 9 HA 0.00 0.06 0.52 -0.75 4.49 4.32 2dmzA11 SER 9 HB2 0.00 0.01 -0.09 -0.04 3.95 3.83 2dmzA11 SER 9 HB3 0.00 0.16 -0.12 -0.04 3.93 3.93 2dmzA11 ASP 10 H 0.00 0.19 0.04 -0.55 8.40 8.08 2dmzA11 ASP 10 HA -0.01 0.09 0.46 -0.75 4.63 4.42 2dmzA11 ASP 10 HB2 -0.00 0.04 0.11 -0.04 2.71 2.81 2dmzA11 ASP 10 HB3 -0.01 0.01 0.09 -0.04 2.70 2.75 2dmzA11 SER 11 H 0.01 0.50 0.16 -0.55 8.46 8.58 2dmzA11 SER 11 HA 0.03 0.20 0.84 -0.75 4.49 4.80 2dmzA11 SER 11 HB2 0.01 0.01 -0.06 -0.04 3.95 3.87 2dmzA11 SER 11 HB3 0.02 -0.04 0.12 -0.04 3.93 3.99 2dmzA11 SER 12 H 0.02 0.16 0.12 -0.55 8.46 8.21 2dmzA11 SER 12 HA 0.10 0.14 0.85 -0.75 4.49 4.82 2dmzA11 SER 12 HB2 0.03 0.01 0.27 -0.04 3.95 4.23 2dmzA11 SER 12 HB3 0.07 0.14 0.17 -0.04 3.93 4.26 2dmzA11 LEU 13 H 0.10 0.34 -0.05 -0.55 8.37 8.20 2dmzA11 LEU 13 HA -0.11 0.07 0.43 -0.75 4.35 3.99 2dmzA11 LEU 13 HB2 -0.19 0.03 0.07 -0.04 1.64 1.51 2dmzA11 LEU 13 HB3 -0.51 -0.04 0.04 -0.04 1.64 1.08 2dmzA11 LEU 13 HG -0.08 0.03 -0.01 -0.04 1.64 1.54 2dmzA11 LEU 13 HD13 -0.09 -0.01 -0.02 -0.04 0.93 0.77 2dmzA11 LEU 13 HD23 0.02 0.01 -0.29 -0.04 0.89 0.60 2dmzA11 PHE 14 H 0.32 0.03 -0.18 -0.55 8.34 7.95 2dmzA11 PHE 14 HA 0.02 0.02 1.00 -0.75 4.62 4.91 2dmzA11 PHE 14 HB2 0.01 -0.02 -0.18 -0.04 3.15 2.93 2dmzA11 PHE 14 HB3 0.03 0.05 -0.42 -0.04 3.06 2.68 2dmzA11 PHE 14 HD2 0.02 -0.04 -0.20 -0.04 7.28 7.01 2dmzA11 PHE 14 HE2 0.02 0.03 -0.03 -0.04 7.38 7.36 2dmzA11 PHE 14 HZ 0.01 0.05 -0.04 -0.04 7.32 7.30 2dmzA11 GLU 15 H 0.23 0.63 0.22 -0.55 8.60 9.12 2dmzA11 GLU 15 HA 0.11 0.14 0.96 -0.75 4.29 4.75 2dmzA11 GLU 15 HB2 0.13 0.03 -0.04 -0.04 2.09 2.16 2dmzA11 GLU 15 HB3 0.08 0.05 -0.03 -0.04 1.99 2.04 2dmzA11 GLU 15 HG2 0.08 0.04 -0.04 -0.04 2.34 2.39 2dmzA11 GLU 15 HG3 0.17 -0.13 0.22 -0.04 2.34 2.56 2dmzA11 THR 16 H 0.09 0.16 0.14 -0.55 8.28 8.11 2dmzA11 THR 16 HA -0.01 0.38 1.03 -0.75 4.39 5.04 2dmzA11 THR 16 HB 0.01 -0.03 0.08 -0.04 4.32 4.34 2dmzA11 THR 16 HG23 -0.08 0.01 -0.08 -0.04 1.22 1.02 2dmzA11 TYR 17 H -0.30 0.54 0.37 -0.55 8.29 8.35 2dmzA11 TYR 17 HA -0.01 0.12 0.75 -0.75 4.56 4.67 2dmzA11 TYR 17 HB2 0.01 0.03 0.01 -0.04 3.06 3.07 2dmzA11 TYR 17 HB3 0.02 0.07 -0.20 -0.04 2.98 2.83 2dmzA11 TYR 17 HD2 0.03 0.06 -0.30 -0.04 7.15 6.90 2dmzA11 TYR 17 HE2 0.05 -0.02 -0.10 -0.04 6.85 6.75 2dmzA11 ASN 18 H 0.10 0.19 0.14 -0.55 8.53 8.41 2dmzA11 ASN 18 HA -0.04 0.26 0.86 -0.75 4.76 5.08 2dmzA11 ASN 18 HB2 -0.00 -0.02 -0.18 -0.04 2.88 2.64 2dmzA11 ASN 18 HB3 -0.07 -0.01 -0.11 -0.04 2.79 2.56 2dmzA11 ASN 18 HD21 -0.04 -0.03 -0.11 -0.04 7.03 6.81 2dmzA11 ASN 18 HD22 -0.02 0.06 0.01 -0.04 7.74 7.75 2dmzA11 VAL 19 H 0.04 0.60 0.21 -0.55 8.24 8.55 2dmzA11 VAL 19 HA 0.01 0.18 0.92 -0.75 4.13 4.50 2dmzA11 VAL 19 HB 0.06 -0.09 0.19 -0.04 2.12 2.24 2dmzA11 VAL 19 HG13 0.02 0.01 -0.10 -0.04 0.97 0.85 2dmzA11 VAL 19 HG23 0.24 0.01 -0.19 -0.04 0.95 0.97 2dmzA11 GLU 20 H -0.00 0.24 0.06 -0.55 8.60 8.34 2dmzA11 GLU 20 HA -0.24 0.14 0.55 -0.75 4.29 3.99 2dmzA11 GLU 20 HB2 -0.12 -0.03 -0.05 -0.04 2.09 1.86 2dmzA11 GLU 20 HB3 -0.04 0.02 0.15 -0.04 1.99 2.09 2dmzA11 GLU 20 HG2 -0.17 0.11 -0.32 -0.04 2.34 1.92 2dmzA11 GLU 20 HG3 -0.48 -0.05 -0.12 -0.04 2.34 1.64 2dmzA11 LEU 21 H -0.07 0.62 0.27 -0.55 8.37 8.65 2dmzA11 LEU 21 HA -0.01 0.10 0.57 -0.75 4.35 4.25 2dmzA11 LEU 21 HB2 -0.01 0.01 0.11 -0.04 1.64 1.70 2dmzA11 LEU 21 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.59 2dmzA11 LEU 21 HG 0.01 0.08 -0.02 -0.04 1.64 1.66 2dmzA11 LEU 21 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.86 2dmzA11 LEU 21 HD23 0.06 0.01 -0.10 -0.04 0.89 0.81 2dmzA11 VAL 22 H 0.01 0.16 0.18 -0.55 8.24 8.03 2dmzA11 VAL 22 HA -0.02 0.27 0.91 -0.75 4.13 4.53 2dmzA11 VAL 22 HB -0.01 0.04 -0.06 -0.04 2.12 2.05 2dmzA11 VAL 22 HG13 0.01 -0.01 0.01 -0.04 0.97 0.94 2dmzA11 VAL 22 HG23 -0.01 -0.02 -0.12 -0.04 0.95 0.76 2dmzA11 ARG 23 H -0.01 0.21 0.12 -0.55 8.46 8.23 2dmzA11 ARG 23 HA 0.02 0.09 0.78 -0.75 4.34 4.48 2dmzA11 ARG 23 HB2 0.00 -0.14 0.20 -0.04 1.90 1.92 2dmzA11 ARG 23 HB3 0.01 0.31 0.07 -0.04 1.80 2.15 2dmzA11 ARG 23 HG2 0.01 -0.09 -0.29 -0.04 1.67 1.26 2dmzA11 ARG 23 HG3 -0.01 0.23 -0.04 -0.04 1.67 1.81 2dmzA11 ARG 23 HD2 0.01 -0.00 0.01 -0.04 3.22 3.20 2dmzA11 ARG 23 HD3 0.00 -0.07 -0.10 -0.04 3.22 3.01 2dmzA11 LYS 24 H 0.03 0.16 0.07 -0.55 8.42 8.13 2dmzA11 LYS 24 HA 0.01 0.06 0.33 -0.75 4.32 3.97 2dmzA11 LYS 24 HB2 0.04 -0.01 0.06 -0.04 1.87 1.92 2dmzA11 LYS 24 HB3 0.02 -0.01 0.07 -0.04 1.79 1.83 2dmzA11 LYS 24 HG2 0.01 -0.00 0.01 -0.04 1.46 1.44 2dmzA11 LYS 24 HG3 0.03 0.05 0.00 -0.04 1.46 1.51 2dmzA11 LYS 24 HD2 0.05 0.03 -0.00 -0.04 1.69 1.72 2dmzA11 LYS 24 HD3 0.02 -0.01 0.02 -0.04 1.68 1.66 2dmzA11 LYS 24 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 2dmzA11 LYS 24 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.90 2dmzA11 ASP 25 H 0.01 0.12 0.13 -0.55 8.40 8.11 2dmzA11 ASP 25 HA 0.01 0.08 0.40 -0.75 4.63 4.36 2dmzA11 ASP 25 HB2 0.01 0.04 0.11 -0.04 2.71 2.83 2dmzA11 ASP 25 HB3 0.01 0.01 0.18 -0.04 2.70 2.85 2dmzA11 GLY 26 H 0.01 0.33 0.32 -0.55 8.43 8.55 2dmzA11 GLY 26 HA2 0.01 -0.02 0.35 -0.51 4.01 3.83 2dmzA11 GLY 26 HA3 0.01 0.14 0.78 -0.51 4.01 4.43 2dmzA11 GLN 27 H 0.02 0.06 -0.79 -0.55 8.47 7.22 2dmzA11 GLN 27 HA 0.02 -0.02 0.35 -0.75 4.36 3.96 2dmzA11 GLN 27 HB2 0.04 0.00 0.01 -0.04 2.15 2.17 2dmzA11 GLN 27 HB3 0.04 -0.19 0.11 -0.04 2.02 1.93 2dmzA11 GLN 27 HG2 0.04 0.13 0.03 -0.04 2.40 2.56 2dmzA11 GLN 27 HG3 0.06 0.13 0.09 -0.04 2.39 2.64 2dmzA11 GLN 27 HE21 0.22 0.17 -0.08 -0.04 6.97 7.24 2dmzA11 GLN 27 HE22 0.28 0.01 -0.16 -0.04 7.69 7.78 2dmzA11 SER 28 H 0.02 0.06 0.20 -0.55 8.46 8.19 2dmzA11 SER 28 HA 0.01 0.26 0.73 -0.75 4.49 4.75 2dmzA11 SER 28 HB2 0.01 -0.11 0.15 -0.04 3.95 3.96 2dmzA11 SER 28 HB3 0.01 0.15 0.09 -0.04 3.93 4.14 2dmzA11 LEU 29 H 0.01 0.22 0.12 -0.55 8.37 8.17 2dmzA11 LEU 29 HA 0.02 0.10 0.34 -0.75 4.35 4.06 2dmzA11 LEU 29 HB2 0.01 0.14 0.12 -0.04 1.64 1.88 2dmzA11 LEU 29 HB3 0.02 -0.14 0.09 -0.04 1.64 1.56 2dmzA11 LEU 29 HG 0.02 -0.06 -0.12 -0.04 1.64 1.44 2dmzA11 LEU 29 HD13 0.01 0.02 -0.04 -0.04 0.93 0.87 2dmzA11 LEU 29 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 2dmzA11 GLY 30 H 0.02 0.09 -0.07 -0.55 8.43 7.92 2dmzA11 GLY 30 HA2 0.01 0.03 0.26 -0.51 4.01 3.81 2dmzA11 GLY 30 HA3 0.02 0.14 0.50 -0.51 4.01 4.16 2dmzA11 ILE 31 H 0.02 0.12 -0.01 -0.55 8.25 7.84 2dmzA11 ILE 31 HA 0.04 0.21 0.94 -0.75 4.18 4.62 2dmzA11 ILE 31 HB 0.02 -0.05 -0.01 -0.04 1.89 1.81 2dmzA11 ILE 31 HG12 0.05 0.11 -0.13 -0.04 1.49 1.47 2dmzA11 ILE 31 HG13 0.04 -0.08 -0.81 -0.04 1.21 0.32 2dmzA11 ILE 31 HG23 0.03 0.03 -0.21 -0.04 0.93 0.75 2dmzA11 ILE 31 HD13 0.03 0.00 -0.10 -0.04 0.88 0.77 2dmzA11 ARG 32 H 0.04 0.60 0.18 -0.55 8.46 8.73 2dmzA11 ARG 32 HA 0.03 0.12 0.82 -0.75 4.34 4.55 2dmzA11 ARG 32 HB2 0.04 -0.11 0.13 -0.04 1.90 1.92 2dmzA11 ARG 32 HB3 0.03 0.10 0.02 -0.04 1.80 1.91 2dmzA11 ARG 32 HG2 0.02 -0.10 -0.24 -0.04 1.67 1.31 2dmzA11 ARG 32 HG3 0.02 0.02 -0.14 -0.04 1.67 1.53 2dmzA11 ARG 32 HD2 0.02 0.04 -0.04 -0.04 3.22 3.20 2dmzA11 ARG 32 HD3 0.02 0.02 0.01 -0.04 3.22 3.24 2dmzA11 ILE 33 H 0.04 0.16 0.22 -0.55 8.25 8.11 2dmzA11 ILE 33 HA 0.07 0.26 0.99 -0.75 4.18 4.74 2dmzA11 ILE 33 HB 0.04 -0.03 0.10 -0.04 1.89 1.96 2dmzA11 ILE 33 HG12 0.03 0.02 0.01 -0.04 1.49 1.51 2dmzA11 ILE 33 HG13 0.04 -0.04 -0.18 -0.04 1.21 0.99 2dmzA11 ILE 33 HG23 0.02 0.03 -0.20 -0.04 0.93 0.74 2dmzA11 ILE 33 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76 2dmzA11 VAL 34 H 0.11 0.23 0.37 -0.55 8.24 8.40 2dmzA11 VAL 34 HA 0.05 0.10 0.78 -0.75 4.13 4.30 2dmzA11 VAL 34 HB 0.10 0.02 -0.18 -0.04 2.12 2.02 2dmzA11 VAL 34 HG13 0.37 0.05 -0.10 -0.04 0.97 1.26 2dmzA11 VAL 34 HG23 -0.09 -0.04 0.03 -0.04 0.95 0.80 2dmzA11 GLY 35 H 0.00 0.17 0.15 -0.55 8.43 8.21 2dmzA11 GLY 35 HA2 0.11 0.23 0.91 -0.51 4.01 4.74 2dmzA11 GLY 35 HA3 0.04 -0.08 0.38 -0.51 4.01 3.84 2dmzA11 TYR 36 H 0.30 0.57 0.22 -0.55 8.29 8.83 2dmzA11 TYR 36 HA 0.04 0.08 0.85 -0.75 4.56 4.77 2dmzA11 TYR 36 HB2 0.22 0.27 0.13 -0.04 3.06 3.63 2dmzA11 TYR 36 HB3 0.05 0.22 -0.16 -0.04 2.98 3.05 2dmzA11 TYR 36 HD2 0.02 0.04 -0.04 -0.04 7.15 7.13 2dmzA11 TYR 36 HE2 -0.07 -0.01 -0.05 -0.04 6.85 6.68 2dmzA11 VAL 37 H 0.07 0.10 0.25 -0.55 8.24 8.11 2dmzA11 VAL 37 HA 0.08 0.17 0.80 -0.75 4.13 4.43 2dmzA11 VAL 37 HB 0.03 0.01 0.09 -0.04 2.12 2.21 2dmzA11 VAL 37 HG13 0.03 0.00 -0.14 -0.04 0.97 0.83 2dmzA11 VAL 37 HG23 0.02 0.00 -0.10 -0.04 0.95 0.83 2dmzA11 GLY 38 H 0.14 -0.11 0.16 -0.55 8.43 8.07 2dmzA11 GLY 38 HA2 0.10 -0.07 0.28 -0.51 4.01 3.81 2dmzA11 GLY 38 HA3 0.08 0.13 0.21 -0.51 4.01 3.92 2dmzA11 THR 39 H 0.05 0.27 0.14 -0.55 8.28 8.19 2dmzA11 THR 39 HA 0.03 0.18 0.83 -0.75 4.39 4.67 2dmzA11 THR 39 HB 0.04 -0.01 -0.10 -0.04 4.32 4.22 2dmzA11 THR 39 HG23 0.08 -0.03 -0.05 -0.04 1.22 1.18 2dmzA11 SER 40 H -0.01 0.10 0.13 -0.55 8.46 8.14 2dmzA11 SER 40 HA -0.03 0.08 0.35 -0.75 4.49 4.13 2dmzA11 SER 40 HB2 -0.07 -0.00 0.17 -0.04 3.95 4.00 2dmzA11 SER 40 HB3 -0.21 -0.08 0.11 -0.04 3.93 3.71 2dmzA11 HIS 41 H -0.01 -0.07 -0.19 -0.55 8.41 7.59 2dmzA11 HIS 41 HA 0.01 0.12 0.46 -0.75 4.63 4.47 2dmzA11 HIS 41 HB2 0.01 -0.06 0.04 -0.04 3.26 3.21 2dmzA11 HIS 41 HB3 0.01 0.01 0.01 -0.04 3.20 3.19 2dmzA11 HIS 41 HD2 0.01 0.04 0.02 -0.04 6.97 7.00 2dmzA11 HIS 41 HE1 0.01 0.02 -0.00 -0.04 7.75 7.72 2dmzA11 THR 42 H 0.15 0.11 0.09 -0.55 8.28 8.08 2dmzA11 THR 42 HA 0.06 0.25 0.60 -0.75 4.39 4.55 2dmzA11 THR 42 HB 0.04 0.05 0.19 -0.04 4.32 4.56 2dmzA11 THR 42 HG23 0.05 0.00 0.02 -0.04 1.22 1.26 2dmzA11 GLY 43 H 0.08 0.25 -0.64 -0.55 8.43 7.57 2dmzA11 GLY 43 HA2 0.03 0.22 0.89 -0.51 4.01 4.63 2dmzA11 GLY 43 HA3 0.04 -0.09 0.23 -0.51 4.01 3.68 2dmzA11 GLU 44 H 0.05 -0.03 0.06 -0.55 8.60 8.13 2dmzA11 GLU 44 HA 0.01 0.07 0.31 -0.75 4.29 3.93 2dmzA11 GLU 44 HB2 0.05 -0.12 0.09 -0.04 2.09 2.07 2dmzA11 GLU 44 HB3 0.05 0.03 0.10 -0.04 1.99 2.12 2dmzA11 GLU 44 HG2 0.04 0.04 -0.10 -0.04 2.34 2.29 2dmzA11 GLU 44 HG3 0.03 0.04 0.04 -0.04 2.34 2.40 2dmzA11 ALA 45 H -0.03 0.05 0.12 -0.55 8.40 8.00 2dmzA11 ALA 45 HA -0.02 0.20 0.60 -0.75 4.34 4.37 2dmzA11 ALA 45 HB3 -0.40 0.00 0.01 -0.04 1.41 0.98 2dmzA11 SER 46 H 0.09 0.25 0.01 -0.55 8.46 8.26 2dmzA11 SER 46 HA 0.20 0.07 0.44 -0.75 4.49 4.44 2dmzA11 SER 46 HB2 0.09 0.07 -0.09 -0.04 3.95 3.98 2dmzA11 SER 46 HB3 0.08 0.04 -0.46 -0.04 3.93 3.55 2dmzA11 GLY 47 H 0.32 0.28 0.21 -0.55 8.43 8.70 2dmzA11 GLY 47 HA2 0.07 0.03 0.34 -0.51 4.01 3.94 2dmzA11 GLY 47 HA3 0.01 0.17 0.66 -0.51 4.01 4.34 2dmzA11 ILE 48 H -0.14 0.19 0.22 -0.55 8.25 7.98 2dmzA11 ILE 48 HA 0.11 0.36 0.91 -0.75 4.18 4.81 2dmzA11 ILE 48 HB -0.12 0.06 0.18 -0.04 1.89 1.96 2dmzA11 ILE 48 HG12 -0.02 -0.01 0.07 -0.04 1.49 1.49 2dmzA11 ILE 48 HG13 -0.01 -0.01 -0.02 -0.04 1.21 1.13 2dmzA11 ILE 48 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2dmzA11 ILE 48 HD13 0.06 0.04 -0.13 -0.04 0.88 0.80 2dmzA11 TYR 49 H 0.22 0.29 0.41 -0.55 8.29 8.66 2dmzA11 TYR 49 HA 0.02 0.32 0.94 -0.75 4.56 5.08 2dmzA11 TYR 49 HB2 0.15 -0.08 -0.06 -0.04 3.06 3.03 2dmzA11 TYR 49 HB3 0.03 0.00 0.01 -0.04 2.98 2.99 2dmzA11 TYR 49 HD2 0.07 0.08 -0.37 -0.04 7.15 6.89 2dmzA11 TYR 49 HE2 -0.04 -0.04 -0.33 -0.04 6.85 6.40 2dmzA11 VAL 50 H 0.13 0.30 0.14 -0.55 8.24 8.26 2dmzA11 VAL 50 HA 0.08 0.22 0.64 -0.75 4.13 4.32 2dmzA11 VAL 50 HB 0.08 -0.06 0.12 -0.04 2.12 2.23 2dmzA11 VAL 50 HG13 0.06 0.01 -0.26 -0.04 0.97 0.74 2dmzA11 VAL 50 HG23 0.04 0.00 -0.13 -0.04 0.95 0.82 2dmzA11 LYS 51 H 0.09 0.35 0.24 -0.55 8.42 8.55 2dmzA11 LYS 51 HA 0.10 0.02 0.33 -0.75 4.32 4.02 2dmzA11 LYS 51 HB2 0.08 0.01 -0.15 -0.04 1.87 1.76 2dmzA11 LYS 51 HB3 0.05 -0.07 -0.12 -0.04 1.79 1.62 2dmzA11 LYS 51 HG2 0.03 -0.02 -0.08 -0.04 1.46 1.36 2dmzA11 LYS 51 HG3 0.04 0.01 -0.19 -0.04 1.46 1.28 2dmzA11 LYS 51 HD2 0.07 0.01 0.02 -0.04 1.69 1.75 2dmzA11 LYS 51 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.63 2dmzA11 LYS 51 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 2dmzA11 LYS 51 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2dmzA11 SER 52 H 0.06 0.30 0.02 -0.55 8.46 8.28 2dmzA11 SER 52 HA 0.05 0.16 0.45 -0.75 4.49 4.39 2dmzA11 SER 52 HB2 0.03 -0.08 -0.20 -0.04 3.95 3.67 2dmzA11 SER 52 HB3 0.03 -0.04 -0.01 -0.04 3.93 3.86 2dmzA11 VAL 53 H 0.05 0.25 0.04 -0.55 8.24 8.03 2dmzA11 VAL 53 HA 0.05 0.08 0.86 -0.75 4.13 4.37 2dmzA11 VAL 53 HB 0.10 -0.02 0.08 -0.04 2.12 2.24 2dmzA11 VAL 53 HG13 0.11 0.06 -0.11 -0.04 0.97 1.00 2dmzA11 VAL 53 HG23 0.07 0.04 -0.27 -0.04 0.95 0.74 2dmzA11 ILE 54 H 0.02 0.13 -0.01 -0.55 8.25 7.84 2dmzA11 ILE 54 HA -0.03 0.07 0.43 -0.75 4.18 3.90 2dmzA11 ILE 54 HB -0.01 -0.08 0.12 -0.04 1.89 1.88 2dmzA11 ILE 54 HG12 -0.01 0.02 -0.02 -0.04 1.49 1.45 2dmzA11 ILE 54 HG13 -0.00 0.03 -0.04 -0.04 1.21 1.15 2dmzA11 ILE 54 HG23 -0.05 0.07 -0.04 -0.04 0.93 0.87 2dmzA11 ILE 54 HD13 0.01 -0.03 -0.22 -0.04 0.88 0.60 2dmzA11 PRO 55 HA -0.69 0.08 0.49 -0.51 4.44 3.80 2dmzA11 PRO 55 HB2 -0.37 0.04 0.03 -0.04 2.28 1.93 2dmzA11 PRO 55 HB3 -0.41 0.07 0.15 -0.04 2.02 1.78 2dmzA11 PRO 55 HG2 -0.14 0.03 0.04 -0.04 2.03 1.91 2dmzA11 PRO 55 HG3 -0.13 0.06 0.08 -0.04 2.03 2.00 2dmzA11 PRO 55 HD2 -0.08 0.04 0.22 -0.04 3.68 3.82 2dmzA11 PRO 55 HD3 -0.09 0.19 0.24 -0.04 3.65 3.95 2dmzA11 GLY 56 H -0.81 0.16 0.16 -0.55 8.43 7.40 2dmzA11 GLY 56 HA2 -0.49 0.04 0.34 -0.51 4.01 3.38 2dmzA11 GLY 56 HA3 -0.20 0.05 0.35 -0.51 4.01 3.71 2dmzA11 SER 57 H -0.12 0.01 -0.60 -0.55 8.46 7.21 2dmzA11 SER 57 HA 0.01 0.19 0.81 -0.75 4.49 4.74 2dmzA11 SER 57 HB2 0.02 0.02 -0.05 -0.04 3.95 3.90 2dmzA11 SER 57 HB3 -0.02 0.07 -0.15 -0.04 3.93 3.78 2dmzA11 ALA 58 H 0.06 0.43 0.15 -0.55 8.40 8.50 2dmzA11 ALA 58 HA 0.13 0.03 0.39 -0.75 4.34 4.15 2dmzA11 ALA 58 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 2dmzA11 ALA 59 H 0.07 0.53 -0.04 -0.55 8.40 8.41 2dmzA11 ALA 59 HA 0.08 -0.04 0.40 -0.75 4.34 4.02 2dmzA11 ALA 59 HB3 0.07 0.05 0.01 -0.04 1.41 1.51 2dmzA11 TYR 60 H 0.15 0.13 -0.16 -0.55 8.29 7.86 2dmzA11 TYR 60 HA 0.00 0.06 0.33 -0.75 4.56 4.20 2dmzA11 TYR 60 HB2 -0.05 0.21 0.07 -0.04 3.06 3.26 2dmzA11 TYR 60 HB3 -0.14 -0.14 0.18 -0.04 2.98 2.84 2dmzA11 TYR 60 HD2 -0.16 0.05 -0.07 -0.04 7.15 6.93 2dmzA11 TYR 60 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.80 2dmzA11 HIS 61 H 0.15 0.57 -0.07 -0.55 8.41 8.51 2dmzA11 HIS 61 HA 0.05 -0.03 0.30 -0.75 4.63 4.19 2dmzA11 HIS 61 HB2 0.09 0.12 0.04 -0.04 3.26 3.47 2dmzA11 HIS 61 HB3 0.05 -0.01 -0.07 -0.04 3.20 3.14 2dmzA11 HIS 61 HD2 0.06 0.00 -0.21 -0.04 6.97 6.78 2dmzA11 HIS 61 HE1 0.10 -0.02 0.00 -0.04 7.75 7.79 2dmzA11 ASN 62 H 0.15 0.51 -0.19 -0.55 8.53 8.44 2dmzA11 ASN 62 HA 0.11 -0.04 0.37 -0.75 4.76 4.45 2dmzA11 ASN 62 HB2 0.10 0.23 0.22 -0.04 2.88 3.40 2dmzA11 ASN 62 HB3 0.13 -0.21 0.21 -0.04 2.79 2.88 2dmzA11 ASN 62 HD21 0.05 -0.00 -0.01 -0.04 7.03 7.02 2dmzA11 ASN 62 HD22 0.10 0.02 0.07 -0.04 7.74 7.89 2dmzA11 GLY 63 H 0.02 0.48 0.00 -0.55 8.43 8.39 2dmzA11 GLY 63 HA2 -0.12 0.03 0.28 -0.51 4.01 3.68 2dmzA11 GLY 63 HA3 -0.13 0.15 0.66 -0.51 4.01 4.18 2dmzA11 HIS 64 H 0.13 -0.00 -0.03 -0.55 8.41 7.96 2dmzA11 HIS 64 HA -0.01 0.25 0.83 -0.75 4.63 4.94 2dmzA11 HIS 64 HB2 0.06 -0.07 0.00 -0.04 3.26 3.21 2dmzA11 HIS 64 HB3 0.10 -0.03 -0.07 -0.04 3.20 3.16 2dmzA11 HIS 64 HD2 -0.08 -0.03 -0.03 -0.04 6.97 6.79 2dmzA11 HIS 64 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 2dmzA11 ILE 65 H 0.13 0.03 0.08 -0.55 8.25 7.94 2dmzA11 ILE 65 HA 0.15 0.15 0.79 -0.75 4.18 4.52 2dmzA11 ILE 65 HB 0.08 -0.03 0.11 -0.04 1.89 2.02 2dmzA11 ILE 65 HG12 0.08 0.02 -0.07 -0.04 1.49 1.48 2dmzA11 ILE 65 HG13 0.16 -0.06 -0.18 -0.04 1.21 1.09 2dmzA11 ILE 65 HG23 0.06 0.00 -0.23 -0.04 0.93 0.72 2dmzA11 ILE 65 HD13 0.05 -0.01 -0.00 -0.04 0.88 0.88 2dmzA11 GLN 66 H 0.10 0.22 0.10 -0.55 8.47 8.34 2dmzA11 GLN 66 HA 0.06 0.15 0.78 -0.75 4.36 4.59 2dmzA11 GLN 66 HB2 0.05 0.10 -0.08 -0.04 2.15 2.18 2dmzA11 GLN 66 HB3 0.04 -0.07 0.04 -0.04 2.02 1.98 2dmzA11 GLN 66 HG2 -0.00 0.02 -0.18 -0.04 2.40 2.20 2dmzA11 GLN 66 HG3 0.01 0.06 -0.64 -0.04 2.39 1.78 2dmzA11 GLN 66 HE21 -0.04 0.00 -0.81 -0.04 6.97 6.08 2dmzA11 GLN 66 HE22 -0.02 0.13 -0.20 -0.04 7.69 7.55 2dmzA11 VAL 67 H 0.06 0.09 0.04 -0.55 8.24 7.88 2dmzA11 VAL 67 HA 0.08 0.11 0.40 -0.75 4.13 3.96 2dmzA11 VAL 67 HB 0.06 0.02 0.13 -0.04 2.12 2.29 2dmzA11 VAL 67 HG13 0.06 0.02 -0.18 -0.04 0.97 0.83 2dmzA11 VAL 67 HG23 0.05 0.00 -0.08 -0.04 0.95 0.88 2dmzA11 ASN 68 H 0.09 0.28 0.16 -0.55 8.53 8.51 2dmzA11 ASN 68 HA 0.07 -0.00 0.31 -0.75 4.76 4.38 2dmzA11 ASN 68 HB2 0.05 0.15 -0.39 -0.04 2.88 2.65 2dmzA11 ASN 68 HB3 0.05 -0.00 0.24 -0.04 2.79 3.03 2dmzA11 ASN 68 HD21 0.03 0.04 -0.07 -0.04 7.03 6.99 2dmzA11 ASN 68 HD22 0.02 -0.01 -0.03 -0.04 7.74 7.68 2dmzA11 ASP 69 H 0.14 -0.03 -0.13 -0.55 8.40 7.83 2dmzA11 ASP 69 HA 0.11 0.24 0.90 -0.75 4.63 5.13 2dmzA11 ASP 69 HB2 0.07 0.11 0.01 -0.04 2.71 2.86 2dmzA11 ASP 69 HB3 0.04 -0.09 -0.04 -0.04 2.70 2.56 2dmzA11 LYS 70 H -0.02 0.22 0.14 -0.55 8.42 8.20 2dmzA11 LYS 70 HA -0.59 0.38 1.14 -0.75 4.32 4.50 2dmzA11 LYS 70 HB2 -0.12 -0.03 -0.02 -0.04 1.87 1.67 2dmzA11 LYS 70 HB3 -0.23 0.01 0.12 -0.04 1.79 1.64 2dmzA11 LYS 70 HG2 -1.92 0.08 -0.05 -0.04 1.46 -0.46 2dmzA11 LYS 70 HG3 -0.34 -0.03 -0.07 -0.04 1.46 0.97 2dmzA11 LYS 70 HD2 -0.38 0.10 -0.26 -0.04 1.69 1.10 2dmzA11 LYS 70 HD3 -0.43 -0.18 0.06 -0.04 1.68 1.09 2dmzA11 LYS 70 HE2 -0.25 -0.04 -0.17 -0.04 2.99 2.49 2dmzA11 LYS 70 HE3 -0.20 -0.01 -0.19 -0.04 2.99 2.55 2dmzA11 ILE 71 H -0.29 0.42 0.12 -0.55 8.25 7.96 2dmzA11 ILE 71 HA -0.17 0.20 0.89 -0.75 4.18 4.35 2dmzA11 ILE 71 HB -0.13 -0.05 -0.00 -0.04 1.89 1.67 2dmzA11 ILE 71 HG12 -0.08 0.04 -0.17 -0.04 1.49 1.24 2dmzA11 ILE 71 HG13 -0.10 -0.06 -0.24 -0.04 1.21 0.77 2dmzA11 ILE 71 HG23 -0.12 0.04 -0.14 -0.04 0.93 0.68 2dmzA11 ILE 71 HD13 -0.04 -0.01 -0.20 -0.04 0.88 0.59 2dmzA11 VAL 72 H -0.16 0.52 0.31 -0.55 8.24 8.37 2dmzA11 VAL 72 HA -0.14 0.17 0.87 -0.75 4.13 4.28 2dmzA11 VAL 72 HB -0.11 -0.03 -0.01 -0.04 2.12 1.93 2dmzA11 VAL 72 HG13 -0.15 0.02 -0.17 -0.04 0.97 0.62 2dmzA11 VAL 72 HG23 -0.13 0.01 -0.15 -0.04 0.95 0.63 2dmzA11 ALA 73 H -0.14 0.35 0.26 -0.55 8.40 8.33 2dmzA11 ALA 73 HA -0.18 0.04 0.77 -0.75 4.34 4.22 2dmzA11 ALA 73 HB3 -0.11 -0.02 -0.23 -0.04 1.41 1.02 2dmzA11 VAL 74 H -0.17 0.71 0.29 -0.55 8.24 8.52 2dmzA11 VAL 74 HA -0.07 0.10 1.10 -0.75 4.13 4.51 2dmzA11 VAL 74 HB -0.12 0.05 0.11 -0.04 2.12 2.12 2dmzA11 VAL 74 HG13 -0.04 0.02 -0.18 -0.04 0.97 0.74 2dmzA11 VAL 74 HG23 -0.10 -0.02 -0.17 -0.04 0.95 0.62 2dmzA11 ASP 75 H -0.01 0.55 0.15 -0.55 8.40 8.54 2dmzA11 ASP 75 HA 0.05 -0.09 0.40 -0.75 4.63 4.23 2dmzA11 ASP 75 HB2 -0.01 -0.04 -0.22 -0.04 2.71 2.40 2dmzA11 ASP 75 HB3 -0.02 0.14 0.17 -0.04 2.70 2.95 2dmzA11 GLY 76 H -0.03 0.09 -0.37 -0.55 8.43 7.57 2dmzA11 GLY 76 HA2 -0.05 -0.02 0.16 -0.51 4.01 3.59 2dmzA11 GLY 76 HA3 -0.03 0.16 0.53 -0.51 4.01 4.16 2dmzA11 VAL 77 H -0.09 0.12 -0.45 -0.55 8.24 7.27 2dmzA11 VAL 77 HA -0.08 0.19 0.92 -0.75 4.13 4.41 2dmzA11 VAL 77 HB -0.15 0.11 0.15 -0.04 2.12 2.19 2dmzA11 VAL 77 HG13 -0.21 -0.01 -0.23 -0.04 0.97 0.48 2dmzA11 VAL 77 HG23 -0.04 0.02 -0.19 -0.04 0.95 0.70 2dmzA11 ASN 78 H -0.10 0.24 0.08 -0.55 8.53 8.20 2dmzA11 ASN 78 HA -0.15 0.12 0.58 -0.75 4.76 4.55 2dmzA11 ASN 78 HB2 -0.06 0.02 0.13 -0.04 2.88 2.93 2dmzA11 ASN 78 HB3 -0.05 0.02 0.23 -0.04 2.79 2.96 2dmzA11 ASN 78 HD21 0.04 -0.01 0.08 -0.04 7.03 7.10 2dmzA11 ASN 78 HD22 0.02 0.08 0.03 -0.04 7.74 7.83 2dmzA11 ILE 79 H -0.29 0.24 0.41 -0.55 8.25 8.06 2dmzA11 ILE 79 HA -1.56 0.15 0.55 -0.75 4.18 2.56 2dmzA11 ILE 79 HB -0.35 -0.04 0.11 -0.04 1.89 1.57 2dmzA11 ILE 79 HG12 -0.21 -0.11 -0.31 -0.04 1.49 0.81 2dmzA11 ILE 79 HG13 -0.17 0.09 -0.50 -0.04 1.21 0.59 2dmzA11 ILE 79 HG23 -0.50 -0.03 -0.01 -0.04 0.93 0.35 2dmzA11 ILE 79 HD13 -0.11 -0.01 -0.15 -0.04 0.88 0.56 2dmzA11 GLN 80 H -0.11 0.11 -0.51 -0.55 8.47 7.41 2dmzA11 GLN 80 HA -0.04 0.04 0.44 -0.75 4.36 4.04 2dmzA11 GLN 80 HB2 -0.01 -0.01 0.15 -0.04 2.15 2.23 2dmzA11 GLN 80 HB3 -0.01 0.03 0.09 -0.04 2.02 2.08 2dmzA11 GLN 80 HG2 -0.08 0.00 0.15 -0.04 2.40 2.43 2dmzA11 GLN 80 HG3 -0.08 0.09 0.15 -0.04 2.39 2.51 2dmzA11 GLN 80 HE21 -0.08 -0.04 0.01 -0.04 6.97 6.82 2dmzA11 GLN 80 HE22 -0.07 0.00 -0.01 -0.04 7.69 7.58 2dmzA11 GLY 81 H 0.05 0.23 0.37 -0.55 8.43 8.53 2dmzA11 GLY 81 HA2 0.05 -0.01 0.31 -0.51 4.01 3.85 2dmzA11 GLY 81 HA3 0.08 0.20 0.83 -0.51 4.01 4.61 2dmzA11 PHE 82 H 0.41 0.42 -0.30 -0.55 8.34 8.32 2dmzA11 PHE 82 HA -0.06 -0.05 0.29 -0.75 4.62 4.04 2dmzA11 PHE 82 HB2 -0.06 0.12 0.13 -0.04 3.15 3.30 2dmzA11 PHE 82 HB3 -0.08 -0.03 -0.23 -0.04 3.06 2.68 2dmzA11 PHE 82 HD2 -0.05 0.05 -0.24 -0.04 7.28 7.00 2dmzA11 PHE 82 HE2 -0.03 0.04 -0.03 -0.04 7.38 7.32 2dmzA11 PHE 82 HZ -0.02 -0.01 -0.06 -0.04 7.32 7.18 2dmzA11 ALA 83 H -0.17 0.06 0.16 -0.55 8.40 7.91 2dmzA11 ALA 83 HA -0.04 0.17 0.42 -0.75 4.34 4.14 2dmzA11 ALA 83 HB3 -0.25 -0.01 0.12 -0.04 1.41 1.23 2dmzA11 ASN 84 H -0.00 0.19 0.13 -0.55 8.53 8.31 2dmzA11 ASN 84 HA 0.02 0.11 0.25 -0.75 4.76 4.39 2dmzA11 ASN 84 HB2 0.04 0.03 0.14 -0.04 2.88 3.05 2dmzA11 ASN 84 HB3 0.08 -0.07 0.18 -0.04 2.79 2.93 2dmzA11 ASN 84 HD21 0.04 -0.04 -0.15 -0.04 7.03 6.83 2dmzA11 ASN 84 HD22 0.04 0.08 -0.11 -0.04 7.74 7.71 2dmzA11 HIS 85 H 0.13 0.12 -0.10 -0.55 8.41 8.01 2dmzA11 HIS 85 HA 0.02 0.07 0.43 -0.75 4.63 4.41 2dmzA11 HIS 85 HB2 0.01 0.06 0.03 -0.04 3.26 3.32 2dmzA11 HIS 85 HB3 0.01 0.04 0.10 -0.04 3.20 3.31 2dmzA11 HIS 85 HD2 0.00 -0.00 0.03 -0.04 6.97 6.95 2dmzA11 HIS 85 HE1 -0.03 0.07 -0.00 -0.04 7.75 7.74 2dmzA11 ASP 86 H -1.14 0.01 -0.30 -0.55 8.40 6.43 2dmzA11 ASP 86 HA -0.08 0.03 0.31 -0.75 4.63 4.13 2dmzA11 ASP 86 HB2 -0.31 0.07 0.09 -0.04 2.71 2.52 2dmzA11 ASP 86 HB3 -0.16 0.04 -0.00 -0.04 2.70 2.53 2dmzA11 VAL 87 H -0.03 0.49 -0.77 -0.55 8.24 7.39 2dmzA11 VAL 87 HA 0.09 0.07 0.60 -0.75 4.13 4.13 2dmzA11 VAL 87 HB 0.02 0.20 0.05 -0.04 2.12 2.35 2dmzA11 VAL 87 HG13 -0.01 -0.04 -0.08 -0.04 0.97 0.80 2dmzA11 VAL 87 HG23 0.06 -0.00 -0.20 -0.04 0.95 0.76 2dmzA11 VAL 88 H 0.04 0.37 0.08 -0.55 8.24 8.18 2dmzA11 VAL 88 HA 0.03 0.02 0.44 -0.75 4.13 3.87 2dmzA11 VAL 88 HB 0.07 0.08 0.26 -0.04 2.12 2.49 2dmzA11 VAL 88 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.84 2dmzA11 VAL 88 HG23 0.05 0.02 0.02 -0.04 0.95 1.00 2dmzA11 GLU 89 H 0.06 0.47 -0.08 -0.55 8.60 8.51 2dmzA11 GLU 89 HA 0.04 0.04 0.35 -0.75 4.29 3.96 2dmzA11 GLU 89 HB2 0.05 0.01 0.01 -0.04 2.09 2.13 2dmzA11 GLU 89 HB3 0.07 -0.02 0.05 -0.04 1.99 2.05 2dmzA11 GLU 89 HG2 0.08 0.13 -0.02 -0.04 2.34 2.49 2dmzA11 GLU 89 HG3 0.08 0.05 -0.22 -0.04 2.34 2.21 2dmzA11 VAL 90 H 0.06 0.20 -0.53 -0.55 8.24 7.42 2dmzA11 VAL 90 HA 0.03 0.04 0.37 -0.75 4.13 3.82 2dmzA11 VAL 90 HB 0.00 0.19 0.16 -0.04 2.12 2.43 2dmzA11 VAL 90 HG13 -0.05 -0.03 -0.09 -0.04 0.97 0.76 2dmzA11 VAL 90 HG23 0.08 0.01 0.07 -0.04 0.95 1.07 2dmzA11 LEU 91 H 0.01 0.44 -0.12 -0.55 8.37 8.16 2dmzA11 LEU 91 HA -0.00 -0.02 0.36 -0.75 4.35 3.94 2dmzA11 LEU 91 HB2 0.01 0.11 0.14 -0.04 1.64 1.86 2dmzA11 LEU 91 HB3 0.01 -0.08 0.05 -0.04 1.64 1.58 2dmzA11 LEU 91 HG 0.00 0.31 0.14 -0.04 1.64 2.05 2dmzA11 LEU 91 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.86 2dmzA11 LEU 91 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 2dmzA11 ARG 92 H 0.02 0.38 -0.23 -0.55 8.46 8.08 2dmzA11 ARG 92 HA 0.01 0.00 0.40 -0.75 4.34 4.00 2dmzA11 ARG 92 HB2 0.02 0.11 0.13 -0.04 1.90 2.12 2dmzA11 ARG 92 HB3 0.02 -0.03 0.02 -0.04 1.80 1.76 2dmzA11 ARG 92 HG2 0.02 -0.05 0.02 -0.04 1.67 1.61 2dmzA11 ARG 92 HG3 0.02 0.19 0.03 -0.04 1.67 1.87 2dmzA11 ARG 92 HD2 0.02 -0.07 -0.06 -0.04 3.22 3.07 2dmzA11 ARG 92 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.16 2dmzA11 ASN 93 H 0.02 0.38 -0.23 -0.55 8.53 8.15 2dmzA11 ASN 93 HA 0.01 -0.03 0.40 -0.75 4.76 4.39 2dmzA11 ASN 93 HB2 0.02 0.14 0.20 -0.04 2.88 3.19 2dmzA11 ASN 93 HB3 0.01 -0.08 -0.02 -0.04 2.79 2.67 2dmzA11 ASN 93 HD21 0.03 0.29 -0.15 -0.04 7.03 7.16 2dmzA11 ASN 93 HD22 0.03 -0.13 -0.07 -0.04 7.74 7.53 2dmzA11 ALA 94 H 0.00 0.32 -0.24 -0.55 8.40 7.94 2dmzA11 ALA 94 HA -0.00 -0.09 0.39 -0.75 4.34 3.88 2dmzA11 ALA 94 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.42 2dmzA11 GLY 95 H -0.01 0.03 0.12 -0.55 8.43 8.03 2dmzA11 GLY 95 HA2 -0.00 0.27 0.72 -0.51 4.01 4.49 2dmzA11 GLY 95 HA3 -0.01 -0.09 0.39 -0.51 4.01 3.79 2dmzA11 GLN 96 H -0.01 0.12 0.13 -0.55 8.47 8.17 2dmzA11 GLN 96 HA -0.01 0.06 0.39 -0.75 4.36 4.05 2dmzA11 GLN 96 HB2 -0.01 0.02 0.20 -0.04 2.15 2.31 2dmzA11 GLN 96 HB3 -0.02 -0.04 0.10 -0.04 2.02 2.02 2dmzA11 GLN 96 HG2 -0.02 -0.05 -0.02 -0.04 2.40 2.27 2dmzA11 GLN 96 HG3 -0.01 0.07 0.19 -0.04 2.39 2.60 2dmzA11 GLN 96 HE21 -0.00 0.53 0.05 -0.04 6.97 7.51 2dmzA11 GLN 96 HE22 -0.00 -0.10 -0.00 -0.04 7.69 7.55 2dmzA11 VAL 97 H -0.04 -0.00 -0.20 -0.55 8.24 7.45 2dmzA11 VAL 97 HA -0.12 0.23 0.58 -0.75 4.13 4.07 2dmzA11 VAL 97 HB -0.06 -0.04 0.13 -0.04 2.12 2.11 2dmzA11 VAL 97 HG13 -0.28 -0.01 -0.14 -0.04 0.97 0.50 2dmzA11 VAL 97 HG23 -0.05 0.01 -0.02 -0.04 0.95 0.84 2dmzA11 VAL 98 H -0.12 0.55 0.25 -0.55 8.24 8.38 2dmzA11 VAL 98 HA -0.06 0.13 0.93 -0.75 4.13 4.38 2dmzA11 VAL 98 HB -0.04 -0.05 0.18 -0.04 2.12 2.18 2dmzA11 VAL 98 HG13 -0.02 -0.04 -0.10 -0.04 0.97 0.77 2dmzA11 VAL 98 HG23 -0.02 0.06 -0.20 -0.04 0.95 0.75 2dmzA11 HIS 99 H -0.00 0.22 0.04 -0.55 8.41 8.13 2dmzA11 HIS 99 HA -0.03 0.30 0.50 -0.75 4.63 4.64 2dmzA11 HIS 99 HB2 -0.03 -0.01 0.07 -0.04 3.26 3.26 2dmzA11 HIS 99 HB3 -0.04 -0.03 -0.07 -0.04 3.20 3.01 2dmzA11 HIS 99 HD2 -0.02 -0.02 -0.41 -0.04 6.97 6.47 2dmzA11 HIS 99 HE1 -0.01 0.03 -0.08 -0.04 7.75 7.64 2dmzA11 LEU 100 H 0.03 0.87 0.38 -0.55 8.37 9.11 2dmzA11 LEU 100 HA -0.03 -0.01 0.80 -0.75 4.35 4.36 2dmzA11 LEU 100 HB2 -0.00 0.09 0.14 -0.04 1.64 1.83 2dmzA11 LEU 100 HB3 -0.01 -0.02 0.14 -0.04 1.64 1.71 2dmzA11 LEU 100 HG -0.01 -0.00 -0.06 -0.04 1.64 1.53 2dmzA11 LEU 100 HD13 -0.07 0.02 -0.24 -0.04 0.93 0.59 2dmzA11 LEU 100 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.80 2dmzA11 THR 101 H -0.09 0.61 0.47 -0.55 8.28 8.73 2dmzA11 THR 101 HA -0.17 0.30 0.93 -0.75 4.39 4.69 2dmzA11 THR 101 HB -0.12 -0.19 0.34 -0.04 4.32 4.31 2dmzA11 THR 101 HG23 -0.13 0.03 -0.14 -0.04 1.22 0.94 2dmzA11 LEU 102 H -0.51 0.61 0.42 -0.55 8.37 8.35 2dmzA11 LEU 102 HA -0.23 0.18 1.08 -0.75 4.35 4.64 2dmzA11 LEU 102 HB2 -0.88 0.06 0.04 -0.04 1.64 0.83 2dmzA11 LEU 102 HB3 -0.18 -0.04 0.06 -0.04 1.64 1.44 2dmzA11 LEU 102 HG -0.14 -0.03 -0.35 -0.04 1.64 1.08 2dmzA11 LEU 102 HD13 -0.21 -0.01 -0.22 -0.04 0.93 0.45 2dmzA11 LEU 102 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.78 2dmzA11 VAL 103 H -0.13 0.40 0.23 -0.55 8.24 8.20 2dmzA11 VAL 103 HA 0.02 0.36 0.74 -0.75 4.13 4.49 2dmzA11 VAL 103 HB -0.09 0.01 -0.17 -0.04 2.12 1.83 2dmzA11 VAL 103 HG13 -0.18 0.05 -0.01 -0.04 0.97 0.78 2dmzA11 VAL 103 HG23 -0.03 -0.03 -0.33 -0.04 0.95 0.52 2dmzA11 ARG 104 H 0.21 0.45 0.23 -0.55 8.46 8.80 2dmzA11 ARG 104 HA 0.21 0.17 1.00 -0.75 4.34 4.96 2dmzA11 ARG 104 HB2 0.19 0.03 0.09 -0.04 1.90 2.16 2dmzA11 ARG 104 HB3 0.13 0.13 0.05 -0.04 1.80 2.07 2dmzA11 ARG 104 HG2 0.14 0.08 0.05 -0.04 1.67 1.90 2dmzA11 ARG 104 HG3 0.19 -0.17 -0.17 -0.04 1.67 1.49 2dmzA11 ARG 104 HD2 0.19 -0.01 -0.03 -0.04 3.22 3.33 2dmzA11 ARG 104 HD3 0.19 0.01 -0.01 -0.04 3.22 3.36 2dmzA11 ARG 105 H 0.26 0.16 0.15 -0.55 8.46 8.48 2dmzA11 ARG 105 HA -0.32 -0.05 0.44 -0.75 4.34 3.66 2dmzA11 ARG 105 HB2 0.12 -0.02 0.13 -0.04 1.90 2.09 2dmzA11 ARG 105 HB3 -0.06 0.12 0.06 -0.04 1.80 1.87 2dmzA11 ARG 105 HG2 -0.71 0.01 -0.03 -0.04 1.67 0.91 2dmzA11 ARG 105 HG3 -0.99 -0.03 -0.04 -0.04 1.67 0.57 2dmzA11 ARG 105 HD2 -0.13 0.12 -0.06 -0.04 3.22 3.11 2dmzA11 ARG 105 HD3 -0.24 -0.05 -0.03 -0.04 3.22 2.87 2dmzA11 LYS 106 H -0.17 0.56 0.57 -0.55 8.42 8.82 2dmzA11 LYS 106 HA -0.01 0.04 0.40 -0.75 4.32 4.00 2dmzA11 LYS 106 HB2 -0.08 0.03 0.19 -0.04 1.87 1.98 2dmzA11 LYS 106 HB3 -0.03 -0.07 0.02 -0.04 1.79 1.66 2dmzA11 LYS 106 HG2 0.01 -0.06 -0.10 -0.04 1.46 1.27 2dmzA11 LYS 106 HG3 0.01 -0.16 -0.10 -0.04 1.46 1.17 2dmzA11 LYS 106 HD2 -0.01 -0.02 -0.66 -0.04 1.69 0.96 2dmzA11 LYS 106 HD3 -0.02 -0.12 -0.02 -0.04 1.68 1.48 2dmzA11 LYS 106 HE2 0.05 -0.10 -0.26 -0.04 2.99 2.64 2dmzA11 LYS 106 HE3 0.03 0.06 0.03 -0.04 2.99 3.07 2dmzA11 THR 107 H -0.16 0.09 -0.00 -0.55 8.28 7.67 2dmzA11 THR 107 HA -0.06 -0.05 0.34 -0.75 4.39 3.86 2dmzA11 THR 107 HB -0.11 -0.02 -0.01 -0.04 4.32 4.14 2dmzA11 THR 107 HG23 -0.05 0.02 -0.16 -0.04 1.22 0.99 2dmzA11 SER 108 H -0.03 0.04 0.19 -0.55 8.46 8.12 2dmzA11 SER 108 HA -0.02 0.19 0.92 -0.75 4.49 4.83 2dmzA11 SER 108 HB2 -0.02 -0.09 0.13 -0.04 3.95 3.93 2dmzA11 SER 108 HB3 -0.01 0.06 0.01 -0.04 3.93 3.95 2dmzA11 SER 109 H -0.01 0.17 0.15 -0.55 8.46 8.22 2dmzA11 SER 109 HA -0.01 0.05 0.64 -0.75 4.49 4.41 2dmzA11 SER 109 HB2 -0.01 -0.00 0.02 -0.04 3.95 3.91 2dmzA11 SER 109 HB3 -0.01 0.02 0.08 -0.04 3.93 3.99 2dmzA11 SER 110 H -0.01 0.01 0.17 -0.55 8.46 8.08 2dmzA11 SER 110 HA -0.01 0.22 0.81 -0.75 4.49 4.76 2dmzA11 SER 110 HB2 -0.01 -0.09 0.14 -0.04 3.95 3.95 2dmzA11 SER 110 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.87 2dmzA11 THR 111 H -0.01 -0.08 0.10 -0.55 8.28 7.75 2dmzA11 THR 111 HA -0.00 0.00 0.33 -0.75 4.39 3.97 2dmzA11 THR 111 HB -0.00 -0.04 0.11 -0.04 4.32 4.34 2dmzA11 THR 111 HG23 -0.00 0.00 -0.14 -0.04 1.22 1.04 2dmzA11 SER 112 H -0.00 0.00 0.13 -0.55 8.46 8.05 2dmzA11 SER 112 HA -0.00 0.09 0.37 -0.75 4.49 4.19 2dmzA11 SER 112 HB2 -0.00 -0.07 0.17 -0.04 3.95 4.00 2dmzA11 SER 112 HB3 -0.00 -0.04 0.15 -0.04 3.93 4.00 2dmzA11 PRO 113 HA -0.00 0.06 0.33 -0.51 4.44 4.32 2dmzA11 PRO 113 HB2 0.00 -0.23 0.06 -0.04 2.28 2.07 2dmzA11 PRO 113 HB3 -0.00 0.08 0.07 -0.04 2.02 2.12 2dmzA11 PRO 113 HG2 -0.00 -0.02 -0.18 -0.04 2.03 1.79 2dmzA11 PRO 113 HG3 -0.00 0.07 -0.01 -0.04 2.03 2.04 2dmzA11 PRO 113 HD2 -0.00 0.02 0.14 -0.04 3.68 3.79 2dmzA11 PRO 113 HD3 -0.00 0.34 0.05 -0.04 3.65 4.00 2dmzA11 LEU 114 H 0.00 0.08 0.10 -0.55 8.37 8.01 2dmzA11 LEU 114 HA 0.00 0.15 0.55 -0.75 4.35 4.30 2dmzA11 LEU 114 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 2dmzA11 LEU 114 HB3 0.01 0.02 0.02 -0.04 1.64 1.63 2dmzA11 LEU 114 HG 0.00 0.04 -0.01 -0.04 1.64 1.63 2dmzA11 LEU 114 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 2dmzA11 LEU 114 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 2dmzA11 GLU 115 H 0.00 -0.00 -0.12 -0.55 8.60 7.93 2dmzA11 GLU 115 HA 0.00 0.26 0.78 -0.75 4.29 4.58 2dmzA11 GLU 115 HB2 0.00 0.03 0.08 -0.04 2.09 2.16 2dmzA11 GLU 115 HB3 0.01 0.02 -0.06 -0.04 1.99 1.91 2dmzA11 GLU 115 HG2 0.01 -0.09 -0.04 -0.04 2.34 2.18 2dmzA11 GLU 115 HG3 0.00 0.01 0.08 -0.04 2.34 2.40 2dmzA11 PRO 116 HA -0.00 0.05 0.42 -0.51 4.44 4.39 2dmzA11 PRO 116 HB2 -0.00 0.13 -0.07 -0.04 2.28 2.31 2dmzA11 PRO 116 HB3 -0.00 -0.02 0.04 -0.04 2.02 2.00 2dmzA11 PRO 116 HG2 -0.00 0.03 -0.03 -0.04 2.03 1.99 2dmzA11 PRO 116 HG3 -0.00 0.03 -0.07 -0.04 2.03 1.95 2dmzA11 PRO 116 HD2 0.00 0.15 -0.10 -0.04 3.68 3.69 2dmzA11 PRO 116 HD3 0.00 0.15 -0.62 -0.04 3.65 3.14 2dmzA11 PRO 117 HA -0.00 0.09 0.39 -0.51 4.44 4.41 2dmzA11 PRO 117 HB2 -0.00 -0.03 0.09 -0.04 2.28 2.29 2dmzA11 PRO 117 HB3 -0.01 0.04 0.13 -0.04 2.02 2.15 2dmzA11 PRO 117 HG2 -0.00 0.03 -0.03 -0.04 2.03 1.99 2dmzA11 PRO 117 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2dmzA11 PRO 117 HD2 -0.00 0.09 0.18 -0.04 3.68 3.90 2dmzA11 PRO 117 HD3 -0.00 0.17 0.20 -0.04 3.65 3.98 2dmzA11 SER 118 H -0.00 0.10 0.12 -0.55 8.46 8.13 2dmzA11 SER 118 HA -0.00 -0.02 0.31 -0.75 4.49 4.02 2dmzA11 SER 118 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.04 2dmzA11 SER 118 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.87 2dmzA11 ASP 119 H -0.00 0.08 -0.44 -0.55 8.40 7.50 2dmzA11 ASP 119 HA -0.00 0.02 0.75 -0.75 4.63 4.65 2dmzA11 ASP 119 HB2 -0.00 0.06 -0.17 -0.04 2.71 2.56 2dmzA11 ASP 119 HB3 -0.00 0.25 -0.10 -0.04 2.70 2.81 2dmzA11 ARG 120 H 0.00 0.10 0.10 -0.55 8.46 8.11 2dmzA11 ARG 120 HA 0.00 0.06 0.57 -0.75 4.34 4.21 2dmzA11 ARG 120 HB2 0.00 0.00 0.12 -0.04 1.90 1.98 2dmzA11 ARG 120 HB3 0.00 0.01 0.07 -0.04 1.80 1.84 2dmzA11 ARG 120 HG2 0.00 0.00 0.01 -0.04 1.67 1.64 2dmzA11 ARG 120 HG3 0.00 -0.02 -0.03 -0.04 1.67 1.58 2dmzA11 ARG 120 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 2dmzA11 ARG 120 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 2dmzA11 GLY 121 H 0.00 0.03 0.14 -0.55 8.43 8.06 2dmzA11 GLY 121 HA2 0.00 0.16 0.42 -0.51 4.01 4.09 2dmzA11 GLY 121 HA3 0.00 0.04 0.35 -0.51 4.01 3.89 2dmzA11 THR 122 H 0.00 0.14 0.13 -0.55 8.28 8.01 2dmzA11 THR 122 HA 0.00 0.10 0.65 -0.75 4.39 4.39 2dmzA11 THR 122 HB 0.00 0.05 0.09 -0.04 4.32 4.42 2dmzA11 THR 122 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 2dmzA11 VAL 123 H 0.00 0.15 0.15 -0.55 8.24 7.99 2dmzA11 VAL 123 HA 0.00 -0.04 0.34 -0.75 4.13 3.67 2dmzA11 VAL 123 HB 0.00 0.01 0.18 -0.04 2.12 2.27 2dmzA11 VAL 123 HG13 0.00 -0.01 0.03 -0.04 0.97 0.95 2dmzA11 VAL 123 HG23 0.00 -0.01 -0.32 -0.04 0.95 0.58 2dmzA11 SER 124 H 0.00 0.07 -0.51 -0.55 8.46 7.47 2dmzA11 SER 124 HA 0.00 0.11 0.27 -0.75 4.49 4.12 2dmzA11 SER 124 HB2 0.00 -0.01 -0.07 -0.04 3.95 3.83 2dmzA11 SER 124 HB3 0.00 -0.08 -0.00 -0.04 3.93 3.82 2dmzA11 GLY 125 H 0.00 -0.08 -0.27 -0.55 8.43 7.53 2dmzA11 GLY 125 HA2 0.00 0.12 0.41 -0.51 4.01 4.04 2dmzA11 GLY 125 HA3 0.00 -0.06 0.27 -0.51 4.01 3.71 2dmzA11 PRO 126 HA 0.00 0.20 0.35 -0.51 4.44 4.49 2dmzA11 PRO 126 HB2 0.00 0.03 0.01 -0.04 2.28 2.27 2dmzA11 PRO 126 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2dmzA11 PRO 126 HG2 0.00 0.02 -0.05 -0.04 2.03 1.96 2dmzA11 PRO 126 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 2dmzA11 PRO 126 HD2 0.00 0.03 0.18 -0.04 3.68 3.84 2dmzA11 PRO 126 HD3 0.00 0.16 0.18 -0.04 3.65 3.95 2dmzA11 SER 127 H 0.00 -0.07 -0.93 -0.55 8.46 6.92 2dmzA11 SER 127 HA 0.00 -0.00 0.24 -0.75 4.49 3.97 2dmzA11 SER 127 HB2 0.00 -0.05 0.02 -0.04 3.95 3.87 2dmzA11 SER 127 HB3 0.00 0.01 0.01 -0.04 3.93 3.91 2dmzA11 SER 128 H 0.00 0.15 -0.25 -0.55 8.46 7.82 2dmzA11 SER 128 HA 0.00 0.03 0.62 -0.75 4.49 4.39 2dmzA11 SER 128 HB2 0.00 -0.03 0.02 -0.04 3.95 3.90 2dmzA11 SER 128 HB3 0.00 -0.07 0.06 -0.04 3.93 3.88 2dmzA11 GLY 129 H 0.00 0.20 0.12 -0.55 8.43 8.21 2dmzA11 GLY 129 HA2 0.00 -0.00 0.15 -0.51 4.01 3.65 2dmzA11 GLY 129 HA3 0.00 0.25 0.54 -0.51 4.01 4.29