============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 8 1.000 -11.407 -5.400 -5.769 -99.200 -91.000 TRP 13 1.040 1.664 -7.725 -9.314 -99.200 -91.000 TRP6 13 1.020 1.621 -9.259 -7.523 -99.200 -91.000 TRP 24 1.040 11.636 -3.145 1.336 -99.200 -91.000 TRP6 24 1.020 9.860 -1.611 1.574 -99.200 -91.000 TRP 28 1.040 -3.626 -7.814 -7.123 -99.200 -91.000 TRP6 28 1.020 -2.528 -6.615 -8.833 -99.200 -91.000 PHE 29 1.000 -0.567 -3.559 -0.794 -99.200 -91.000 TRP 32 1.040 -12.364 -3.405 -1.570 -99.200 -91.000 TRP6 32 1.020 -14.214 -4.791 -1.100 -99.200 -91.000 HIS 36 0.900 -13.765 -0.830 4.678 -99.200 -91.000 TYR 39 0.840 -2.909 -5.543 2.697 -99.200 -91.000 TYR 40 0.840 -7.116 -10.666 -2.495 -99.200 -91.000 HIS 53 0.900 -12.342 2.427 5.266 -99.200 -91.000 HIS 65 0.900 14.292 11.697 0.527 -99.200 -91.000 TRP 105 1.040 -0.795 2.120 -5.788 -99.200 -91.000 TRP6 105 1.020 -2.944 1.291 -5.279 -99.200 -91.000 PHE 107 1.000 -0.696 12.801 -6.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhiA16 GLY 1 HA2 0.01 -0.10 0.21 -0.51 4.01 3.62 2dhiA16 GLY 1 HA3 0.01 -0.04 0.14 -0.51 4.01 3.61 2dhiA16 SER 2 H 0.01 0.15 0.03 -0.55 8.46 8.10 2dhiA16 SER 2 HA 0.01 0.01 0.47 -0.75 4.49 4.23 2dhiA16 SER 2 HB2 0.01 0.22 0.04 -0.04 3.95 4.18 2dhiA16 SER 2 HB3 0.01 -0.04 -0.10 -0.04 3.93 3.76 2dhiA16 SER 3 H 0.00 0.23 0.16 -0.55 8.46 8.31 2dhiA16 SER 3 HA 0.01 0.19 0.87 -0.75 4.49 4.81 2dhiA16 SER 3 HB2 0.00 -0.02 0.02 -0.04 3.95 3.91 2dhiA16 SER 3 HB3 0.00 -0.02 -0.03 -0.04 3.93 3.85 2dhiA16 GLY 4 H -0.00 0.21 0.09 -0.55 8.43 8.18 2dhiA16 GLY 4 HA2 -0.02 -0.04 0.42 -0.51 4.01 3.86 2dhiA16 GLY 4 HA3 -0.02 0.13 0.40 -0.51 4.01 4.01 2dhiA16 SER 5 H -0.04 0.08 0.11 -0.55 8.46 8.06 2dhiA16 SER 5 HA -0.07 0.01 0.34 -0.75 4.49 4.01 2dhiA16 SER 5 HB2 -0.12 0.04 0.09 -0.04 3.95 3.92 2dhiA16 SER 5 HB3 -0.07 -0.01 0.13 -0.04 3.93 3.95 2dhiA16 SER 6 H -0.20 0.10 0.18 -0.55 8.46 7.99 2dhiA16 SER 6 HA -0.17 0.22 0.92 -0.75 4.49 4.71 2dhiA16 SER 6 HB2 -0.15 0.02 0.06 -0.04 3.95 3.84 2dhiA16 SER 6 HB3 -0.64 -0.02 0.02 -0.04 3.93 3.25 2dhiA16 GLY 7 H -0.23 0.19 0.15 -0.55 8.43 7.99 2dhiA16 GLY 7 HA2 -0.53 0.16 0.92 -0.51 4.01 4.05 2dhiA16 GLY 7 HA3 -0.22 0.07 0.24 -0.51 4.01 3.58 2dhiA16 PHE 8 H -0.59 0.13 0.09 -0.55 8.34 7.42 2dhiA16 PHE 8 HA -0.15 0.07 0.65 -0.75 4.62 4.44 2dhiA16 PHE 8 HB2 -0.03 -0.05 -0.03 -0.04 3.15 3.00 2dhiA16 PHE 8 HB3 0.01 0.08 -0.08 -0.04 3.06 3.03 2dhiA16 PHE 8 HD2 -0.47 -0.00 -0.15 -0.04 7.28 6.61 2dhiA16 PHE 8 HE2 -0.80 -0.02 -0.09 -0.04 7.38 6.43 2dhiA16 PHE 8 HZ -0.05 -0.01 -0.07 -0.04 7.32 7.16 2dhiA16 VAL 9 H 0.20 0.41 0.11 -0.55 8.24 8.41 2dhiA16 VAL 9 HA 0.05 0.04 0.30 -0.75 4.13 3.76 2dhiA16 VAL 9 HB 0.13 -0.12 0.06 -0.04 2.12 2.14 2dhiA16 VAL 9 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.87 2dhiA16 VAL 9 HG23 0.14 0.03 -0.25 -0.04 0.95 0.83 2dhiA16 LYS 10 H 0.10 0.12 0.03 -0.55 8.42 8.12 2dhiA16 LYS 10 HA -0.08 0.20 0.76 -0.75 4.32 4.45 2dhiA16 LYS 10 HB2 -0.29 0.09 -0.16 -0.04 1.87 1.46 2dhiA16 LYS 10 HB3 -0.59 -0.05 -0.03 -0.04 1.79 1.07 2dhiA16 LYS 10 HG2 -0.86 -0.02 -0.36 -0.04 1.46 0.17 2dhiA16 LYS 10 HG3 -0.37 0.03 0.01 -0.04 1.46 1.09 2dhiA16 LYS 10 HD2 -0.53 0.02 -0.10 -0.04 1.69 1.03 2dhiA16 LYS 10 HD3 -1.16 0.01 -0.17 -0.04 1.68 0.32 2dhiA16 LYS 10 HE2 -1.35 -0.05 -0.16 -0.04 2.99 1.39 2dhiA16 LYS 10 HE3 -2.08 -0.02 -0.21 -0.04 2.99 0.64 2dhiA16 SER 11 H -0.06 0.24 0.14 -0.55 8.46 8.22 2dhiA16 SER 11 HA -0.10 0.24 0.99 -0.75 4.49 4.87 2dhiA16 SER 11 HB2 -0.16 0.05 0.07 -0.04 3.95 3.86 2dhiA16 SER 11 HB3 0.08 -0.00 -0.08 -0.04 3.93 3.90 2dhiA16 GLY 12 H -0.62 0.44 0.24 -0.55 8.43 7.95 2dhiA16 GLY 12 HA2 0.10 0.08 0.55 -0.51 4.01 4.24 2dhiA16 GLY 12 HA3 0.20 0.04 0.30 -0.51 4.01 4.03 2dhiA16 TRP 13 H 0.59 0.12 0.20 -0.55 7.97 8.33 2dhiA16 TRP 13 HA 0.51 0.23 0.87 -0.75 4.62 5.48 2dhiA16 TRP 13 HB2 0.33 -0.04 0.20 -0.04 3.23 3.67 2dhiA16 TRP 13 HB3 0.27 0.02 0.01 -0.04 3.23 3.48 2dhiA16 TRP 13 HD1 0.31 -0.00 0.03 -0.04 7.22 7.51 2dhiA16 TRP 13 HE1 -0.22 0.01 -0.02 -0.04 10.20 9.93 2dhiA16 TRP 13 HE3 0.33 0.15 -0.06 -0.04 7.59 7.96 2dhiA16 TRP 13 HZ2 -0.19 -0.08 -0.01 -0.04 7.44 7.12 2dhiA16 TRP 13 HZ3 0.21 0.11 -0.49 -0.04 7.13 6.92 2dhiA16 TRP 13 HH2 0.06 -0.19 -0.05 -0.04 7.19 6.97 2dhiA16 LEU 14 H 0.58 0.70 0.43 -0.55 8.37 9.54 2dhiA16 LEU 14 HA 0.20 0.13 0.84 -0.75 4.35 4.78 2dhiA16 LEU 14 HB2 -0.08 -0.01 -0.03 -0.04 1.64 1.47 2dhiA16 LEU 14 HB3 -0.19 0.04 0.01 -0.04 1.64 1.46 2dhiA16 LEU 14 HG 0.03 -0.06 -0.73 -0.04 1.64 0.84 2dhiA16 LEU 14 HD13 -1.48 -0.01 -0.17 -0.04 0.93 -0.76 2dhiA16 LEU 14 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.95 2dhiA16 LEU 15 H 0.15 0.43 0.26 -0.55 8.37 8.67 2dhiA16 LEU 15 HA 0.30 0.23 0.60 -0.75 4.35 4.72 2dhiA16 LEU 15 HB2 0.25 -0.02 -0.00 -0.04 1.64 1.82 2dhiA16 LEU 15 HB3 0.41 -0.06 -0.21 -0.04 1.64 1.75 2dhiA16 LEU 15 HG 0.14 -0.06 -0.08 -0.04 1.64 1.60 2dhiA16 LEU 15 HD13 -0.06 0.02 -0.13 -0.04 0.93 0.72 2dhiA16 LEU 15 HD23 0.14 -0.00 -0.27 -0.04 0.89 0.72 2dhiA16 ARG 16 H 0.27 0.57 0.31 -0.55 8.46 9.06 2dhiA16 ARG 16 HA 0.14 0.44 0.99 -0.75 4.34 5.15 2dhiA16 ARG 16 HB2 0.24 0.02 -0.22 -0.04 1.90 1.90 2dhiA16 ARG 16 HB3 0.08 -0.05 0.07 -0.04 1.80 1.86 2dhiA16 ARG 16 HG2 -0.04 -0.02 -0.24 -0.04 1.67 1.32 2dhiA16 ARG 16 HG3 0.01 0.09 -0.08 -0.04 1.67 1.65 2dhiA16 ARG 16 HD2 -0.08 -0.02 -0.14 -0.04 3.22 2.93 2dhiA16 ARG 16 HD3 -0.03 -0.00 -0.15 -0.04 3.22 3.01 2dhiA16 GLN 17 H -0.45 0.55 0.17 -0.55 8.47 8.18 2dhiA16 GLN 17 HA -0.50 0.27 0.48 -0.75 4.36 3.86 2dhiA16 GLN 17 HB2 -2.17 -0.03 -0.03 -0.04 2.15 -0.11 2dhiA16 GLN 17 HB3 -0.70 -0.01 0.16 -0.04 2.02 1.42 2dhiA16 GLN 17 HG2 -0.47 0.11 -0.25 -0.04 2.40 1.75 2dhiA16 GLN 17 HG3 -1.00 -0.11 -0.36 -0.04 2.39 0.87 2dhiA16 GLN 17 HE21 -1.29 0.01 -0.08 -0.04 6.97 5.56 2dhiA16 GLN 17 HE22 -0.10 -0.17 0.02 -0.04 7.69 7.40 2dhiA16 SER 18 H -0.15 0.37 0.31 -0.55 8.46 8.45 2dhiA16 SER 18 HA -0.08 0.12 0.44 -0.75 4.49 4.21 2dhiA16 SER 18 HB2 -0.05 0.03 0.19 -0.04 3.95 4.07 2dhiA16 SER 18 HB3 -0.04 -0.24 0.16 -0.04 3.93 3.77 2dhiA16 THR 19 H -0.05 0.11 0.22 -0.55 8.28 8.00 2dhiA16 THR 19 HA -0.08 0.25 0.66 -0.75 4.39 4.47 2dhiA16 THR 19 HB -0.04 0.07 0.04 -0.04 4.32 4.34 2dhiA16 THR 19 HG23 -0.05 0.04 0.05 -0.04 1.22 1.21 2dhiA16 ILE 20 H -0.03 -0.01 0.11 -0.55 8.25 7.77 2dhiA16 ILE 20 HA -0.03 0.18 0.50 -0.75 4.18 4.09 2dhiA16 ILE 20 HB -0.02 -0.09 0.13 -0.04 1.89 1.87 2dhiA16 ILE 20 HG12 -0.02 0.07 0.03 -0.04 1.49 1.53 2dhiA16 ILE 20 HG13 -0.02 -0.09 0.08 -0.04 1.21 1.14 2dhiA16 ILE 20 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 2dhiA16 ILE 20 HD13 -0.01 0.01 0.03 -0.04 0.88 0.87 2dhiA16 LEU 21 H -0.03 -0.07 -0.10 -0.55 8.37 7.62 2dhiA16 LEU 21 HA -0.02 0.17 0.47 -0.75 4.35 4.21 2dhiA16 LEU 21 HB2 -0.03 -0.09 0.06 -0.04 1.64 1.54 2dhiA16 LEU 21 HB3 -0.01 0.06 0.00 -0.04 1.64 1.65 2dhiA16 LEU 21 HG -0.01 -0.09 0.01 -0.04 1.64 1.51 2dhiA16 LEU 21 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 2dhiA16 LEU 21 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 2dhiA16 LYS 22 H -0.07 -0.08 -0.67 -0.55 8.42 7.04 2dhiA16 LYS 22 HA -0.14 0.27 0.24 -0.75 4.32 3.94 2dhiA16 LYS 22 HB2 -0.05 0.10 -0.45 -0.04 1.87 1.43 2dhiA16 LYS 22 HB3 -0.06 -0.06 0.19 -0.04 1.79 1.82 2dhiA16 LYS 22 HG2 -0.08 0.00 0.06 -0.04 1.46 1.40 2dhiA16 LYS 22 HG3 -0.05 0.23 -0.11 -0.04 1.46 1.49 2dhiA16 LYS 22 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.57 2dhiA16 LYS 22 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.57 2dhiA16 LYS 22 HE2 -0.03 -0.06 0.01 -0.04 2.99 2.87 2dhiA16 LYS 22 HE3 -0.04 0.05 0.04 -0.04 2.99 3.01 2dhiA16 ARG 23 H -0.13 0.01 -0.20 -0.55 8.46 7.59 2dhiA16 ARG 23 HA -0.10 0.16 0.66 -0.75 4.34 4.31 2dhiA16 ARG 23 HB2 0.05 -0.03 -0.01 -0.04 1.90 1.87 2dhiA16 ARG 23 HB3 -0.00 0.21 -0.23 -0.04 1.80 1.73 2dhiA16 ARG 23 HG2 -0.02 -0.19 -0.20 -0.04 1.67 1.21 2dhiA16 ARG 23 HG3 0.03 -0.01 -0.33 -0.04 1.67 1.32 2dhiA16 ARG 23 HD2 0.00 0.17 -0.09 -0.04 3.22 3.27 2dhiA16 ARG 23 HD3 0.01 -0.08 -0.06 -0.04 3.22 3.05 2dhiA16 TRP 24 H 0.20 0.18 0.06 -0.55 7.97 7.86 2dhiA16 TRP 24 HA 0.02 0.07 0.27 -0.75 4.62 4.23 2dhiA16 TRP 24 HB2 0.01 -0.01 0.14 -0.04 3.23 3.33 2dhiA16 TRP 24 HB3 0.02 -0.02 -0.09 -0.04 3.23 3.09 2dhiA16 TRP 24 HD1 -0.00 -0.02 -0.01 -0.04 7.22 7.14 2dhiA16 TRP 24 HE1 -0.01 0.44 0.02 -0.04 10.20 10.61 2dhiA16 TRP 24 HE3 0.00 -0.08 -0.42 -0.04 7.59 7.05 2dhiA16 TRP 24 HZ2 -0.03 -0.04 -0.21 -0.04 7.44 7.11 2dhiA16 TRP 24 HZ3 -0.05 -0.04 -0.74 -0.04 7.13 6.26 2dhiA16 TRP 24 HH2 -0.05 -0.01 -0.28 -0.04 7.19 6.81 2dhiA16 LYS 25 H 0.14 0.58 0.32 -0.55 8.42 8.90 2dhiA16 LYS 25 HA 0.13 0.14 0.96 -0.75 4.32 4.80 2dhiA16 LYS 25 HB2 0.09 0.02 0.10 -0.04 1.87 2.04 2dhiA16 LYS 25 HB3 0.06 -0.01 0.02 -0.04 1.79 1.82 2dhiA16 LYS 25 HG2 0.08 0.23 0.30 -0.04 1.46 2.03 2dhiA16 LYS 25 HG3 0.12 0.09 -0.19 -0.04 1.46 1.44 2dhiA16 LYS 25 HD2 0.03 -0.07 0.08 -0.04 1.69 1.69 2dhiA16 LYS 25 HD3 0.05 -0.05 0.04 -0.04 1.68 1.68 2dhiA16 LYS 25 HE2 0.08 0.02 0.03 -0.04 2.99 3.08 2dhiA16 LYS 25 HE3 0.08 0.05 0.04 -0.04 2.99 3.11 2dhiA16 LYS 26 H 0.12 0.13 0.17 -0.55 8.42 8.28 2dhiA16 LYS 26 HA 0.27 0.02 0.40 -0.75 4.32 4.26 2dhiA16 LYS 26 HB2 0.01 -0.00 0.13 -0.04 1.87 1.97 2dhiA16 LYS 26 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 2dhiA16 LYS 26 HG2 0.05 0.02 -0.08 -0.04 1.46 1.41 2dhiA16 LYS 26 HG3 0.16 -0.02 -0.07 -0.04 1.46 1.49 2dhiA16 LYS 26 HD2 -0.17 0.02 -0.01 -0.04 1.69 1.48 2dhiA16 LYS 26 HD3 -0.53 -0.01 -0.01 -0.04 1.68 1.09 2dhiA16 LYS 26 HE2 -0.92 -0.03 -0.03 -0.04 2.99 1.97 2dhiA16 LYS 26 HE3 -0.18 0.01 -0.03 -0.04 2.99 2.74 2dhiA16 ASN 27 H 0.55 0.45 0.32 -0.55 8.53 9.30 2dhiA16 ASN 27 HA 0.47 0.21 0.79 -0.75 4.76 5.48 2dhiA16 ASN 27 HB2 0.13 0.07 0.01 -0.04 2.88 3.05 2dhiA16 ASN 27 HB3 -0.08 0.00 0.06 -0.04 2.79 2.74 2dhiA16 ASN 27 HD21 0.16 0.05 0.16 -0.04 7.03 7.35 2dhiA16 ASN 27 HD22 0.12 -0.10 -0.04 -0.04 7.74 7.68 2dhiA16 TRP 28 H 0.14 0.52 0.17 -0.55 7.97 8.25 2dhiA16 TRP 28 HA -0.53 0.18 1.02 -0.75 4.62 4.53 2dhiA16 TRP 28 HB2 -1.03 -0.10 -0.18 -0.04 3.23 1.88 2dhiA16 TRP 28 HB3 -0.20 -0.08 0.11 -0.04 3.23 3.01 2dhiA16 TRP 28 HD1 -0.08 -0.05 -0.10 -0.04 7.22 6.95 2dhiA16 TRP 28 HE1 -0.09 0.00 -0.06 -0.04 10.20 10.01 2dhiA16 TRP 28 HE3 -2.27 -0.02 -0.15 -0.04 7.59 5.11 2dhiA16 TRP 28 HZ2 -0.04 0.02 -0.10 -0.04 7.44 7.28 2dhiA16 TRP 28 HZ3 -0.51 -0.12 -0.20 -0.04 7.13 6.26 2dhiA16 TRP 28 HH2 -0.03 0.06 -0.18 -0.04 7.19 6.99 2dhiA16 PHE 29 H -0.37 0.40 0.32 -0.55 8.34 8.13 2dhiA16 PHE 29 HA -0.16 0.18 0.94 -0.75 4.62 4.83 2dhiA16 PHE 29 HB2 -0.57 0.02 0.06 -0.04 3.15 2.61 2dhiA16 PHE 29 HB3 -0.50 -0.01 -0.01 -0.04 3.06 2.50 2dhiA16 PHE 29 HD2 -0.27 0.02 -0.14 -0.04 7.28 6.85 2dhiA16 PHE 29 HE2 -0.64 0.09 -0.22 -0.04 7.38 6.56 2dhiA16 PHE 29 HZ -0.45 0.01 -0.20 -0.04 7.32 6.63 2dhiA16 ASP 30 H 0.04 0.32 0.22 -0.55 8.40 8.43 2dhiA16 ASP 30 HA 0.04 0.20 0.74 -0.75 4.63 4.86 2dhiA16 ASP 30 HB2 -0.37 0.02 0.04 -0.04 2.71 2.36 2dhiA16 ASP 30 HB3 -0.73 -0.02 -0.01 -0.04 2.70 1.89 2dhiA16 LEU 31 H 0.33 0.41 0.26 -0.55 8.37 8.83 2dhiA16 LEU 31 HA 0.37 0.16 0.84 -0.75 4.35 4.96 2dhiA16 LEU 31 HB2 0.49 -0.01 0.11 -0.04 1.64 2.19 2dhiA16 LEU 31 HB3 0.29 -0.17 0.13 -0.04 1.64 1.85 2dhiA16 LEU 31 HG 0.29 0.14 0.04 -0.04 1.64 2.07 2dhiA16 LEU 31 HD13 0.22 0.02 -0.03 -0.04 0.93 1.10 2dhiA16 LEU 31 HD23 0.20 -0.00 -0.04 -0.04 0.89 1.01 2dhiA16 TRP 32 H 0.56 0.66 0.22 -0.55 7.97 8.86 2dhiA16 TRP 32 HA 0.31 0.15 0.80 -0.75 4.62 5.12 2dhiA16 TRP 32 HB2 0.19 0.07 0.09 -0.04 3.23 3.54 2dhiA16 TRP 32 HB3 0.17 -0.15 0.11 -0.04 3.23 3.32 2dhiA16 TRP 32 HD1 0.11 0.03 -0.21 -0.04 7.22 7.11 2dhiA16 TRP 32 HE1 -0.08 0.02 -0.10 -0.04 10.20 10.00 2dhiA16 TRP 32 HE3 0.08 -0.05 -0.02 -0.04 7.59 7.56 2dhiA16 TRP 32 HZ2 0.20 0.01 -0.08 -0.04 7.44 7.53 2dhiA16 TRP 32 HZ3 0.02 0.02 -0.03 -0.04 7.13 7.10 2dhiA16 TRP 32 HH2 0.08 0.01 -0.05 -0.04 7.19 7.19 2dhiA16 SER 33 H 0.25 0.23 0.20 -0.55 8.46 8.59 2dhiA16 SER 33 HA 0.15 0.13 0.46 -0.75 4.49 4.47 2dhiA16 SER 33 HB2 0.09 0.05 0.06 -0.04 3.95 4.11 2dhiA16 SER 33 HB3 0.06 0.11 0.16 -0.04 3.93 4.22 2dhiA16 ASP 34 H 0.34 -0.01 -0.14 -0.55 8.40 8.05 2dhiA16 ASP 34 HA 0.18 0.20 0.49 -0.75 4.63 4.75 2dhiA16 ASP 34 HB2 0.23 0.01 0.07 -0.04 2.71 2.98 2dhiA16 ASP 34 HB3 0.31 -0.13 0.02 -0.04 2.70 2.86 2dhiA16 GLY 35 H 0.32 0.10 -0.65 -0.55 8.43 7.65 2dhiA16 GLY 35 HA2 0.20 0.09 0.31 -0.51 4.01 4.10 2dhiA16 GLY 35 HA3 0.24 0.29 0.88 -0.51 4.01 4.91 2dhiA16 HIS 36 H 0.18 0.08 -0.28 -0.55 8.41 7.85 2dhiA16 HIS 36 HA -0.10 -0.04 0.39 -0.75 4.63 4.12 2dhiA16 HIS 36 HB2 -0.43 -0.08 0.05 -0.04 3.26 2.75 2dhiA16 HIS 36 HB3 -0.70 0.06 -0.12 -0.04 3.20 2.39 2dhiA16 HIS 36 HD2 -0.41 -0.00 -0.17 -0.04 6.97 6.34 2dhiA16 HIS 36 HE1 -0.30 0.07 -0.04 -0.04 7.75 7.43 2dhiA16 LEU 37 H 0.02 0.59 0.42 -0.55 8.37 8.85 2dhiA16 LEU 37 HA 0.18 0.15 1.12 -0.75 4.35 5.05 2dhiA16 LEU 37 HB2 0.14 0.04 0.02 -0.04 1.64 1.79 2dhiA16 LEU 37 HB3 0.11 0.13 0.15 -0.04 1.64 1.98 2dhiA16 LEU 37 HG 0.31 -0.03 -0.37 -0.04 1.64 1.50 2dhiA16 LEU 37 HD13 0.14 -0.01 -0.17 -0.04 0.93 0.85 2dhiA16 LEU 37 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.67 2dhiA16 ILE 38 H 0.13 0.62 0.33 -0.55 8.25 8.79 2dhiA16 ILE 38 HA -0.30 0.20 1.08 -0.75 4.18 4.41 2dhiA16 ILE 38 HB 0.04 0.02 0.03 -0.04 1.89 1.93 2dhiA16 ILE 38 HG12 -0.35 -0.00 -0.09 -0.04 1.49 1.00 2dhiA16 ILE 38 HG13 -0.41 -0.13 -0.64 -0.04 1.21 -0.01 2dhiA16 ILE 38 HG23 -0.46 0.02 -0.01 -0.04 0.93 0.44 2dhiA16 ILE 38 HD13 -0.49 -0.01 -0.12 -0.04 0.88 0.23 2dhiA16 TYR 39 H -0.92 0.46 0.35 -0.55 8.29 7.63 2dhiA16 TYR 39 HA -0.37 0.31 1.11 -0.75 4.56 4.86 2dhiA16 TYR 39 HB2 -0.81 0.03 -0.06 -0.04 3.06 2.18 2dhiA16 TYR 39 HB3 -1.34 -0.06 -0.08 -0.04 2.98 1.46 2dhiA16 TYR 39 HD2 -0.22 -0.04 -0.32 -0.04 7.15 6.53 2dhiA16 TYR 39 HE2 -0.04 0.02 -0.22 -0.04 6.85 6.57 2dhiA16 TYR 40 H 0.10 0.75 0.42 -0.55 8.29 9.00 2dhiA16 TYR 40 HA -0.03 -0.02 1.16 -0.75 4.56 4.91 2dhiA16 TYR 40 HB2 0.11 0.13 0.14 -0.04 3.06 3.40 2dhiA16 TYR 40 HB3 0.05 -0.21 0.17 -0.04 2.98 2.94 2dhiA16 TYR 40 HD2 0.08 -0.02 -0.25 -0.04 7.15 6.93 2dhiA16 TYR 40 HE2 0.01 0.05 -0.13 -0.04 6.85 6.74 2dhiA16 ASP 41 H 0.18 0.44 0.34 -0.55 8.40 8.81 2dhiA16 ASP 41 HA 0.14 0.13 0.56 -0.75 4.63 4.71 2dhiA16 ASP 41 HB2 0.08 0.06 0.16 -0.04 2.71 2.97 2dhiA16 ASP 41 HB3 0.11 -0.09 0.21 -0.04 2.70 2.89 2dhiA16 ASP 42 H 0.20 0.04 -0.02 -0.55 8.40 8.07 2dhiA16 ASP 42 HA 0.52 0.26 0.55 -0.75 4.63 5.20 2dhiA16 ASP 42 HB2 0.16 -0.15 0.16 -0.04 2.71 2.85 2dhiA16 ASP 42 HB3 0.19 0.24 0.05 -0.04 2.70 3.14 2dhiA16 GLN 43 H 0.31 0.23 0.13 -0.55 8.47 8.60 2dhiA16 GLN 43 HA -0.57 0.14 0.39 -0.75 4.36 3.57 2dhiA16 GLN 43 HB2 0.01 0.03 0.09 -0.04 2.15 2.24 2dhiA16 GLN 43 HB3 0.05 -0.02 0.09 -0.04 2.02 2.10 2dhiA16 GLN 43 HG2 -0.38 0.04 0.07 -0.04 2.40 2.08 2dhiA16 GLN 43 HG3 -0.18 0.02 -0.01 -0.04 2.39 2.18 2dhiA16 GLN 43 HE21 -0.15 0.02 -0.08 -0.04 6.97 6.72 2dhiA16 GLN 43 HE22 -0.08 0.01 -0.14 -0.04 7.69 7.44 2dhiA16 THR 44 H 0.01 -0.01 -0.35 -0.55 8.28 7.38 2dhiA16 THR 44 HA -0.07 0.16 0.34 -0.75 4.39 4.07 2dhiA16 THR 44 HB -0.01 0.09 0.04 -0.04 4.32 4.39 2dhiA16 THR 44 HG23 0.00 0.02 0.00 -0.04 1.22 1.20 2dhiA16 ARG 45 H -0.08 0.28 -0.55 -0.55 8.46 7.55 2dhiA16 ARG 45 HA -0.25 -0.06 0.23 -0.75 4.34 3.51 2dhiA16 ARG 45 HB2 -0.37 0.18 -0.19 -0.04 1.90 1.48 2dhiA16 ARG 45 HB3 -1.32 -0.03 0.11 -0.04 1.80 0.51 2dhiA16 ARG 45 HG2 -0.94 -0.05 -0.03 -0.04 1.67 0.61 2dhiA16 ARG 45 HG3 -0.36 0.14 -0.20 -0.04 1.67 1.21 2dhiA16 ARG 45 HD2 -0.22 0.03 -0.08 -0.04 3.22 2.91 2dhiA16 ARG 45 HD3 -0.33 -0.03 -0.06 -0.04 3.22 2.76 2dhiA16 GLN 46 H 0.02 -0.09 -0.49 -0.55 8.47 7.36 2dhiA16 GLN 46 HA 0.03 0.24 0.60 -0.75 4.36 4.47 2dhiA16 GLN 46 HB2 0.03 -0.12 -0.02 -0.04 2.15 1.99 2dhiA16 GLN 46 HB3 0.03 0.03 -0.01 -0.04 2.02 2.02 2dhiA16 GLN 46 HG2 0.00 0.09 -0.02 -0.04 2.40 2.43 2dhiA16 GLN 46 HG3 -0.00 -0.01 -0.08 -0.04 2.39 2.25 2dhiA16 GLN 46 HE21 -0.00 0.03 -0.00 -0.04 6.97 6.95 2dhiA16 GLN 46 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 2dhiA16 SER 47 H 0.13 -0.08 -0.14 -0.55 8.46 7.83 2dhiA16 SER 47 HA 0.07 0.26 0.87 -0.75 4.49 4.94 2dhiA16 SER 47 HB2 0.07 -0.13 0.07 -0.04 3.95 3.92 2dhiA16 SER 47 HB3 0.05 0.07 -0.04 -0.04 3.93 3.96 2dhiA16 ILE 48 H 0.06 0.24 -0.02 -0.55 8.25 7.98 2dhiA16 ILE 48 HA -0.24 0.03 0.51 -0.75 4.18 3.73 2dhiA16 ILE 48 HB -0.09 0.01 0.12 -0.04 1.89 1.88 2dhiA16 ILE 48 HG12 -0.16 0.03 -0.06 -0.04 1.49 1.26 2dhiA16 ILE 48 HG13 0.15 -0.02 -0.06 -0.04 1.21 1.24 2dhiA16 ILE 48 HG23 -0.36 0.01 -0.20 -0.04 0.93 0.33 2dhiA16 ILE 48 HD13 0.03 0.01 -0.03 -0.04 0.88 0.84 2dhiA16 GLU 49 H -0.19 0.15 0.47 -0.55 8.60 8.49 2dhiA16 GLU 49 HA -0.05 0.00 0.33 -0.75 4.29 3.82 2dhiA16 GLU 49 HB2 -0.11 0.08 -0.15 -0.04 2.09 1.88 2dhiA16 GLU 49 HB3 0.07 0.00 -0.11 -0.04 1.99 1.91 2dhiA16 GLU 49 HG2 0.05 -0.12 -0.23 -0.04 2.34 1.99 2dhiA16 GLU 49 HG3 0.08 0.07 -0.21 -0.04 2.34 2.24 2dhiA16 ASP 50 H -0.75 0.32 0.09 -0.55 8.40 7.51 2dhiA16 ASP 50 HA -0.27 0.13 0.39 -0.75 4.63 4.13 2dhiA16 ASP 50 HB2 -0.07 0.17 -0.21 -0.04 2.71 2.56 2dhiA16 ASP 50 HB3 -0.18 -0.05 -0.17 -0.04 2.70 2.26 2dhiA16 LYS 51 H -0.22 0.23 0.16 -0.55 8.42 8.04 2dhiA16 LYS 51 HA -0.34 0.24 1.06 -0.75 4.32 4.53 2dhiA16 LYS 51 HB2 -0.30 0.02 -0.04 -0.04 1.87 1.51 2dhiA16 LYS 51 HB3 -0.20 -0.03 0.06 -0.04 1.79 1.58 2dhiA16 LYS 51 HG2 -0.14 -0.05 -0.25 -0.04 1.46 0.98 2dhiA16 LYS 51 HG3 -0.19 0.09 -0.11 -0.04 1.46 1.21 2dhiA16 LYS 51 HD2 -0.45 -0.03 -0.11 -0.04 1.69 1.05 2dhiA16 LYS 51 HD3 -0.39 0.01 -0.09 -0.04 1.68 1.16 2dhiA16 LYS 51 HE2 -0.25 0.01 -0.06 -0.04 2.99 2.64 2dhiA16 LYS 51 HE3 -0.19 -0.01 -0.05 -0.04 2.99 2.70 2dhiA16 VAL 52 H -0.03 0.85 0.38 -0.55 8.24 8.89 2dhiA16 VAL 52 HA 0.01 0.08 0.75 -0.75 4.13 4.22 2dhiA16 VAL 52 HB 0.14 -0.00 -0.06 -0.04 2.12 2.15 2dhiA16 VAL 52 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.89 2dhiA16 VAL 52 HG23 0.05 -0.02 -0.18 -0.04 0.95 0.77 2dhiA16 HIS 53 H 0.06 0.12 0.18 -0.55 8.41 8.23 2dhiA16 HIS 53 HA -0.18 0.11 0.79 -0.75 4.63 4.58 2dhiA16 HIS 53 HB2 -0.26 0.06 0.06 -0.04 3.26 3.09 2dhiA16 HIS 53 HB3 -0.16 -0.27 0.01 -0.04 3.20 2.73 2dhiA16 HIS 53 HD2 -0.28 0.03 -0.05 -0.04 6.97 6.63 2dhiA16 HIS 53 HE1 -0.13 0.25 -0.12 -0.04 7.75 7.69 2dhiA16 MET 54 H -0.05 0.23 0.04 -0.55 8.47 8.13 2dhiA16 MET 54 HA -0.03 0.13 0.88 -0.75 4.52 4.75 2dhiA16 MET 54 HB2 0.01 0.08 0.14 -0.04 2.15 2.33 2dhiA16 MET 54 HB3 -0.03 0.12 -0.05 -0.04 2.03 2.03 2dhiA16 MET 54 HG2 0.05 -0.05 -0.12 -0.04 2.63 2.47 2dhiA16 MET 54 HG3 0.06 0.02 -0.01 -0.04 2.56 2.59 2dhiA16 MET 54 HE3 -0.00 0.04 -0.18 -0.04 2.10 1.91 2dhiA16 PRO 55 HA -0.12 0.16 0.38 -0.51 4.44 4.36 2dhiA16 PRO 55 HB2 -0.16 0.07 0.11 -0.04 2.28 2.26 2dhiA16 PRO 55 HB3 -0.10 0.18 0.15 -0.04 2.02 2.20 2dhiA16 PRO 55 HG2 -0.58 -0.09 0.02 -0.04 2.03 1.34 2dhiA16 PRO 55 HG3 -0.14 0.28 0.09 -0.04 2.03 2.22 2dhiA16 PRO 55 HD2 -0.47 -0.35 0.18 -0.04 3.68 3.00 2dhiA16 PRO 55 HD3 -0.11 0.16 0.03 -0.04 3.65 3.69 2dhiA16 VAL 56 H -0.36 -0.29 -1.01 -0.55 8.24 6.03 2dhiA16 VAL 56 HA -0.11 0.29 0.85 -0.75 4.13 4.41 2dhiA16 VAL 56 HB -0.19 -0.21 -0.03 -0.04 2.12 1.65 2dhiA16 VAL 56 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 2dhiA16 VAL 56 HG23 -0.13 0.05 -0.11 -0.04 0.95 0.72 2dhiA16 ASP 57 H -0.07 -0.17 -0.31 -0.55 8.40 7.30 2dhiA16 ASP 57 HA -0.01 0.09 0.69 -0.75 4.63 4.64 2dhiA16 ASP 57 HB2 0.03 0.03 0.20 -0.04 2.71 2.93 2dhiA16 ASP 57 HB3 0.01 0.03 0.00 -0.04 2.70 2.70 2dhiA16 CYS 58 H -0.04 0.14 0.02 -0.55 8.50 8.08 2dhiA16 CYS 58 HA -0.02 0.07 0.38 -0.75 4.58 4.26 2dhiA16 CYS 58 HB2 -0.02 -0.08 0.09 -0.04 2.97 2.92 2dhiA16 CYS 58 HB3 -0.04 0.04 0.25 -0.04 2.97 3.19 2dhiA16 ILE 59 H -0.02 0.60 0.41 -0.55 8.25 8.69 2dhiA16 ILE 59 HA -0.03 0.19 0.71 -0.75 4.18 4.30 2dhiA16 ILE 59 HB -0.02 -0.06 -0.04 -0.04 1.89 1.73 2dhiA16 ILE 59 HG12 -0.02 -0.04 -0.60 -0.04 1.49 0.80 2dhiA16 ILE 59 HG13 -0.02 -0.09 -0.12 -0.04 1.21 0.95 2dhiA16 ILE 59 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.71 2dhiA16 ILE 59 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 2dhiA16 ASN 60 H -0.02 0.33 0.21 -0.55 8.53 8.51 2dhiA16 ASN 60 HA -0.01 0.21 0.76 -0.75 4.76 4.96 2dhiA16 ASN 60 HB2 -0.01 0.05 -0.21 -0.04 2.88 2.67 2dhiA16 ASN 60 HB3 -0.01 -0.08 -0.09 -0.04 2.79 2.57 2dhiA16 ASN 60 HD21 -0.01 -0.06 -0.20 -0.04 7.03 6.72 2dhiA16 ASN 60 HD22 -0.00 0.03 -0.09 -0.04 7.74 7.64 2dhiA16 ILE 61 H -0.01 0.24 0.07 -0.55 8.25 7.99 2dhiA16 ILE 61 HA -0.03 0.19 0.95 -0.75 4.18 4.55 2dhiA16 ILE 61 HB -0.01 -0.01 0.08 -0.04 1.89 1.91 2dhiA16 ILE 61 HG12 -0.02 0.04 -0.08 -0.04 1.49 1.39 2dhiA16 ILE 61 HG13 -0.02 -0.04 -0.66 -0.04 1.21 0.46 2dhiA16 ILE 61 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.75 2dhiA16 ILE 61 HD13 -0.00 0.00 -0.18 -0.04 0.88 0.66 2dhiA16 ARG 62 H -0.02 0.30 0.02 -0.55 8.46 8.20 2dhiA16 ARG 62 HA -0.01 0.21 0.82 -0.75 4.34 4.61 2dhiA16 ARG 62 HB2 -0.01 -0.11 -0.02 -0.04 1.90 1.72 2dhiA16 ARG 62 HB3 -0.00 -0.03 -0.57 -0.04 1.80 1.16 2dhiA16 ARG 62 HG2 -0.01 0.07 -0.32 -0.04 1.67 1.37 2dhiA16 ARG 62 HG3 -0.01 -0.05 -0.22 -0.04 1.67 1.35 2dhiA16 ARG 62 HD2 0.00 0.34 -0.32 -0.04 3.22 3.20 2dhiA16 ARG 62 HD3 -0.00 0.04 -0.16 -0.04 3.22 3.06 2dhiA16 THR 63 H -0.01 0.35 0.13 -0.55 8.28 8.20 2dhiA16 THR 63 HA -0.02 0.23 0.83 -0.75 4.39 4.67 2dhiA16 THR 63 HB -0.05 0.03 0.01 -0.04 4.32 4.27 2dhiA16 THR 63 HG23 -0.05 0.04 -0.11 -0.04 1.22 1.05 2dhiA16 GLY 64 H -0.01 0.27 0.19 -0.55 8.43 8.33 2dhiA16 GLY 64 HA2 0.06 0.02 0.50 -0.51 4.01 4.08 2dhiA16 GLY 64 HA3 0.06 0.13 0.55 -0.51 4.01 4.25 2dhiA16 HIS 65 H -0.09 0.23 0.09 -0.55 8.41 8.09 2dhiA16 HIS 65 HA 0.00 0.01 0.26 -0.75 4.63 4.15 2dhiA16 HIS 65 HB2 -0.00 0.18 -0.16 -0.04 3.26 3.23 2dhiA16 HIS 65 HB3 -0.00 0.04 0.17 -0.04 3.20 3.37 2dhiA16 HIS 65 HD2 -0.01 -0.07 -0.22 -0.04 6.97 6.62 2dhiA16 HIS 65 HE1 -0.00 0.02 0.01 -0.04 7.75 7.73 2dhiA16 GLU 66 H 0.03 -0.22 -0.89 -0.55 8.60 6.97 2dhiA16 GLU 66 HA 0.03 0.25 0.84 -0.75 4.29 4.65 2dhiA16 GLU 66 HB2 0.01 -0.24 -0.23 -0.04 2.09 1.59 2dhiA16 GLU 66 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.92 2dhiA16 GLU 66 HG2 0.03 0.02 -0.06 -0.04 2.34 2.28 2dhiA16 GLU 66 HG3 0.03 0.50 -0.07 -0.04 2.34 2.76 2dhiA16 CYS 67 H 0.01 -0.16 -0.21 -0.55 8.50 7.59 2dhiA16 CYS 67 HA 0.01 0.07 0.20 -0.75 4.58 4.11 2dhiA16 CYS 67 HB2 0.02 -0.00 -0.19 -0.04 2.97 2.76 2dhiA16 CYS 67 HB3 0.03 0.02 -0.01 -0.04 2.97 2.96 2dhiA16 ARG 68 H 0.01 0.22 0.06 -0.55 8.46 8.20 2dhiA16 ARG 68 HA 0.01 0.08 0.45 -0.75 4.34 4.13 2dhiA16 ARG 68 HB2 0.01 0.26 -0.25 -0.04 1.90 1.87 2dhiA16 ARG 68 HB3 0.00 -0.01 -0.11 -0.04 1.80 1.63 2dhiA16 ARG 68 HG2 0.00 -0.11 0.03 -0.04 1.67 1.55 2dhiA16 ARG 68 HG3 0.01 0.04 0.06 -0.04 1.67 1.73 2dhiA16 ARG 68 HD2 0.00 0.04 -0.06 -0.04 3.22 3.16 2dhiA16 ARG 68 HD3 -0.00 -0.01 -0.10 -0.04 3.22 3.07 2dhiA16 ASP 69 H 0.01 0.19 0.11 -0.55 8.40 8.15 2dhiA16 ASP 69 HA -0.00 0.04 0.31 -0.75 4.63 4.22 2dhiA16 ASP 69 HB2 -0.01 0.16 -0.36 -0.04 2.71 2.45 2dhiA16 ASP 69 HB3 -0.02 0.01 0.23 -0.04 2.70 2.88 2dhiA16 ILE 70 H 0.02 0.03 -0.35 -0.55 8.25 7.41 2dhiA16 ILE 70 HA 0.01 0.23 0.67 -0.75 4.18 4.33 2dhiA16 ILE 70 HB 0.13 -0.04 0.01 -0.04 1.89 1.94 2dhiA16 ILE 70 HG12 0.06 -0.10 -0.33 -0.04 1.49 1.07 2dhiA16 ILE 70 HG13 0.13 0.05 -0.59 -0.04 1.21 0.75 2dhiA16 ILE 70 HG23 -0.02 0.02 -0.42 -0.04 0.93 0.47 2dhiA16 ILE 70 HD13 0.19 -0.01 -0.19 -0.04 0.88 0.83 2dhiA16 GLN 71 H 0.29 0.23 0.03 -0.55 8.47 8.47 2dhiA16 GLN 71 HA 0.10 0.11 0.58 -0.75 4.36 4.41 2dhiA16 GLN 71 HB2 0.18 -0.02 -0.08 -0.04 2.15 2.20 2dhiA16 GLN 71 HB3 0.09 0.07 0.00 -0.04 2.02 2.14 2dhiA16 GLN 71 HG2 0.05 0.18 -0.14 -0.04 2.40 2.45 2dhiA16 GLN 71 HG3 0.07 -0.14 -0.72 -0.04 2.39 1.56 2dhiA16 GLN 71 HE21 0.04 -0.00 -0.15 -0.04 6.97 6.82 2dhiA16 GLN 71 HE22 0.03 -0.01 -0.08 -0.04 7.69 7.59 2dhiA16 PRO 72 HA -0.38 0.03 0.40 -0.51 4.44 3.98 2dhiA16 PRO 72 HB2 -0.17 0.34 -0.02 -0.04 2.28 2.40 2dhiA16 PRO 72 HB3 -0.17 -0.04 0.04 -0.04 2.02 1.81 2dhiA16 PRO 72 HG2 -0.05 0.05 0.06 -0.04 2.03 2.05 2dhiA16 PRO 72 HG3 -0.09 -0.09 -0.02 -0.04 2.03 1.79 2dhiA16 PRO 72 HD2 0.02 0.11 0.19 -0.04 3.68 3.95 2dhiA16 PRO 72 HD3 -0.01 0.06 0.08 -0.04 3.65 3.74 2dhiA16 PRO 73 HA -0.10 0.08 0.38 -0.51 4.44 4.29 2dhiA16 PRO 73 HB2 -0.20 0.07 0.03 -0.04 2.28 2.15 2dhiA16 PRO 73 HB3 -0.42 -0.00 0.09 -0.04 2.02 1.65 2dhiA16 PRO 73 HG2 -0.37 0.04 -0.13 -0.04 2.03 1.52 2dhiA16 PRO 73 HG3 -0.72 0.00 -0.04 -0.04 2.03 1.23 2dhiA16 PRO 73 HD2 -0.61 0.11 0.11 -0.04 3.68 3.25 2dhiA16 PRO 73 HD3 -1.79 0.13 0.12 -0.04 3.65 2.06 2dhiA16 ASP 74 H -0.05 0.11 0.14 -0.55 8.40 8.05 2dhiA16 ASP 74 HA -0.04 0.10 0.64 -0.75 4.63 4.57 2dhiA16 ASP 74 HB2 -0.01 0.01 0.14 -0.04 2.71 2.81 2dhiA16 ASP 74 HB3 -0.02 0.01 0.10 -0.04 2.70 2.75 2dhiA16 GLY 75 H -0.04 0.18 0.18 -0.55 8.43 8.20 2dhiA16 GLY 75 HA2 -0.03 -0.02 0.32 -0.51 4.01 3.77 2dhiA16 GLY 75 HA3 -0.04 0.16 0.68 -0.51 4.01 4.30 2dhiA16 LYS 76 H -0.09 0.27 -0.19 -0.55 8.42 7.86 2dhiA16 LYS 76 HA -0.08 0.16 0.85 -0.75 4.32 4.50 2dhiA16 LYS 76 HB2 -0.22 0.01 -0.10 -0.04 1.87 1.52 2dhiA16 LYS 76 HB3 -0.16 -0.01 -0.05 -0.04 1.79 1.53 2dhiA16 LYS 76 HG2 -0.11 -0.06 -0.80 -0.04 1.46 0.45 2dhiA16 LYS 76 HG3 -0.19 -0.06 -0.22 -0.04 1.46 0.95 2dhiA16 LYS 76 HD2 -0.09 0.09 0.01 -0.04 1.69 1.66 2dhiA16 LYS 76 HD3 -0.06 0.14 0.08 -0.04 1.68 1.80 2dhiA16 LYS 76 HE2 -0.06 -0.08 -0.10 -0.04 2.99 2.71 2dhiA16 LYS 76 HE3 -0.03 -0.08 0.09 -0.04 2.99 2.93 2dhiA16 PRO 77 HA -0.05 0.18 0.41 -0.51 4.44 4.46 2dhiA16 PRO 77 HB2 -0.02 -0.31 0.24 -0.04 2.28 2.15 2dhiA16 PRO 77 HB3 -0.02 0.14 0.15 -0.04 2.02 2.26 2dhiA16 PRO 77 HG2 -0.04 -0.18 0.02 -0.04 2.03 1.78 2dhiA16 PRO 77 HG3 -0.02 0.07 0.10 -0.04 2.03 2.15 2dhiA16 PRO 77 HD2 -0.06 0.18 0.19 -0.04 3.68 3.94 2dhiA16 PRO 77 HD3 -0.04 0.22 0.14 -0.04 3.65 3.93 2dhiA16 ARG 78 H -0.06 0.16 0.20 -0.55 8.46 8.21 2dhiA16 ARG 78 HA -0.15 0.30 0.82 -0.75 4.34 4.55 2dhiA16 ARG 78 HB2 -0.26 0.08 0.09 -0.04 1.90 1.77 2dhiA16 ARG 78 HB3 -0.64 0.00 0.05 -0.04 1.80 1.17 2dhiA16 ARG 78 HG2 -0.28 -0.19 0.16 -0.04 1.67 1.32 2dhiA16 ARG 78 HG3 -0.19 0.11 0.05 -0.04 1.67 1.60 2dhiA16 ARG 78 HD2 -0.35 0.07 0.02 -0.04 3.22 2.92 2dhiA16 ARG 78 HD3 -1.20 -0.03 0.05 -0.04 3.22 1.99 2dhiA16 ASP 79 H -0.02 0.05 0.05 -0.55 8.40 7.92 2dhiA16 ASP 79 HA 0.03 0.12 0.66 -0.75 4.63 4.69 2dhiA16 ASP 79 HB2 0.01 0.06 0.03 -0.04 2.71 2.77 2dhiA16 ASP 79 HB3 0.07 0.09 0.11 -0.04 2.70 2.92 2dhiA16 CYS 80 H -0.06 0.07 -0.36 -0.55 8.50 7.61 2dhiA16 CYS 80 HA -0.04 0.12 0.42 -0.75 4.58 4.33 2dhiA16 CYS 80 HB2 -0.05 -0.00 -0.14 -0.04 2.97 2.74 2dhiA16 CYS 80 HB3 -0.04 -0.17 -0.18 -0.04 2.97 2.54 2dhiA16 LEU 81 H -0.07 0.04 -0.95 -0.55 8.37 6.85 2dhiA16 LEU 81 HA -0.10 0.18 0.69 -0.75 4.35 4.37 2dhiA16 LEU 81 HB2 -0.06 0.02 0.13 -0.04 1.64 1.69 2dhiA16 LEU 81 HB3 -0.00 0.02 -0.07 -0.04 1.64 1.56 2dhiA16 LEU 81 HG -0.13 -0.07 0.02 -0.04 1.64 1.43 2dhiA16 LEU 81 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.75 2dhiA16 LEU 81 HD23 -0.24 0.02 -0.12 -0.04 0.89 0.52 2dhiA16 LEU 82 H -0.02 0.78 0.24 -0.55 8.37 8.83 2dhiA16 LEU 82 HA -0.05 0.21 1.00 -0.75 4.35 4.75 2dhiA16 LEU 82 HB2 -0.08 -0.04 -0.23 -0.04 1.64 1.25 2dhiA16 LEU 82 HB3 -0.16 -0.08 -0.06 -0.04 1.64 1.30 2dhiA16 LEU 82 HG -0.12 0.11 -0.21 -0.04 1.64 1.38 2dhiA16 LEU 82 HD13 -0.04 -0.00 -0.08 -0.04 0.93 0.76 2dhiA16 LEU 82 HD23 -0.31 -0.02 -0.19 -0.04 0.89 0.33 2dhiA16 GLN 83 H -0.04 0.59 0.29 -0.55 8.47 8.77 2dhiA16 GLN 83 HA -0.04 0.43 1.16 -0.75 4.36 5.15 2dhiA16 GLN 83 HB2 0.01 -0.08 -0.04 -0.04 2.15 2.00 2dhiA16 GLN 83 HB3 -0.02 -0.09 0.02 -0.04 2.02 1.89 2dhiA16 GLN 83 HG2 -0.03 -0.06 -0.12 -0.04 2.40 2.15 2dhiA16 GLN 83 HG3 -0.01 0.08 -0.17 -0.04 2.39 2.24 2dhiA16 GLN 83 HE21 -0.02 -0.02 -0.21 -0.04 6.97 6.67 2dhiA16 GLN 83 HE22 -0.01 0.24 -0.05 -0.04 7.69 7.83 2dhiA16 ILE 84 H -0.05 0.34 0.22 -0.55 8.25 8.21 2dhiA16 ILE 84 HA -0.04 0.25 0.98 -0.75 4.18 4.61 2dhiA16 ILE 84 HB -0.06 -0.09 0.12 -0.04 1.89 1.81 2dhiA16 ILE 84 HG12 -0.13 -0.08 -0.57 -0.04 1.49 0.67 2dhiA16 ILE 84 HG13 -0.14 -0.02 -0.17 -0.04 1.21 0.84 2dhiA16 ILE 84 HG23 -0.03 0.03 -0.10 -0.04 0.93 0.79 2dhiA16 ILE 84 HD13 -0.08 0.02 -0.09 -0.04 0.88 0.69 2dhiA16 VAL 85 H -0.03 0.41 0.16 -0.55 8.24 8.23 2dhiA16 VAL 85 HA -0.02 0.26 0.94 -0.75 4.13 4.56 2dhiA16 VAL 85 HB -0.02 -0.09 0.09 -0.04 2.12 2.06 2dhiA16 VAL 85 HG13 -0.01 0.07 -0.04 -0.04 0.97 0.95 2dhiA16 VAL 85 HG23 -0.02 -0.05 -0.13 -0.04 0.95 0.71 2dhiA16 CYS 86 H -0.01 0.70 0.13 -0.55 8.50 8.76 2dhiA16 CYS 86 HA -0.01 0.31 0.61 -0.75 4.58 4.73 2dhiA16 CYS 86 HB2 -0.01 -0.02 0.08 -0.04 2.97 2.98 2dhiA16 CYS 86 HB3 -0.01 0.02 -0.04 -0.04 2.97 2.90 2dhiA16 ARG 87 H -0.01 0.19 0.19 -0.55 8.46 8.28 2dhiA16 ARG 87 HA -0.01 0.13 0.37 -0.75 4.34 4.07 2dhiA16 ARG 87 HB2 -0.01 -0.22 0.23 -0.04 1.90 1.86 2dhiA16 ARG 87 HB3 -0.01 0.03 0.05 -0.04 1.80 1.82 2dhiA16 ARG 87 HG2 -0.01 0.03 0.03 -0.04 1.67 1.67 2dhiA16 ARG 87 HG3 -0.02 0.18 0.16 -0.04 1.67 1.96 2dhiA16 ARG 87 HD2 -0.01 0.29 0.11 -0.04 3.22 3.56 2dhiA16 ARG 87 HD3 -0.01 -0.15 0.10 -0.04 3.22 3.12 2dhiA16 ASP 88 H -0.01 0.03 0.04 -0.55 8.40 7.92 2dhiA16 ASP 88 HA -0.01 0.08 0.36 -0.75 4.63 4.30 2dhiA16 ASP 88 HB2 -0.01 0.03 0.15 -0.04 2.71 2.84 2dhiA16 ASP 88 HB3 -0.01 -0.24 0.15 -0.04 2.70 2.56 2dhiA16 GLY 89 H -0.01 -0.18 -0.12 -0.55 8.43 7.57 2dhiA16 GLY 89 HA2 -0.01 0.22 0.29 -0.51 4.01 3.99 2dhiA16 GLY 89 HA3 -0.01 0.03 0.30 -0.51 4.01 3.81 2dhiA16 LYS 90 H -0.01 -0.11 0.09 -0.55 8.42 7.83 2dhiA16 LYS 90 HA -0.02 0.04 0.36 -0.75 4.32 3.95 2dhiA16 LYS 90 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.94 2dhiA16 LYS 90 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 2dhiA16 LYS 90 HG2 -0.01 0.06 -0.08 -0.04 1.46 1.39 2dhiA16 LYS 90 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 2dhiA16 LYS 90 HD2 0.00 0.00 -0.01 -0.04 1.69 1.65 2dhiA16 LYS 90 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.55 2dhiA16 LYS 90 HE2 0.04 -0.00 -0.10 -0.04 2.99 2.89 2dhiA16 LYS 90 HE3 0.01 0.03 -0.17 -0.04 2.99 2.82 2dhiA16 THR 91 H -0.03 0.15 0.20 -0.55 8.28 8.05 2dhiA16 THR 91 HA -0.03 0.30 0.92 -0.75 4.39 4.83 2dhiA16 THR 91 HB -0.03 -0.03 0.05 -0.04 4.32 4.26 2dhiA16 THR 91 HG23 -0.03 -0.03 -0.23 -0.04 1.22 0.89 2dhiA16 ILE 92 H -0.04 0.50 0.20 -0.55 8.25 8.35 2dhiA16 ILE 92 HA -0.06 0.16 0.93 -0.75 4.18 4.46 2dhiA16 ILE 92 HB -0.08 -0.02 0.14 -0.04 1.89 1.89 2dhiA16 ILE 92 HG12 -0.01 0.01 -0.13 -0.04 1.49 1.32 2dhiA16 ILE 92 HG13 -0.02 -0.02 -0.21 -0.04 1.21 0.92 2dhiA16 ILE 92 HG23 -0.11 0.01 -0.26 -0.04 0.93 0.53 2dhiA16 ILE 92 HD13 0.01 0.00 -0.13 -0.04 0.88 0.72 2dhiA16 SER 93 H -0.12 0.24 0.14 -0.55 8.46 8.18 2dhiA16 SER 93 HA 0.01 0.10 0.75 -0.75 4.49 4.60 2dhiA16 SER 93 HB2 -0.50 -0.13 0.19 -0.04 3.95 3.47 2dhiA16 SER 93 HB3 -0.09 0.00 0.00 -0.04 3.93 3.80 2dhiA16 LEU 94 H 0.08 0.62 0.42 -0.55 8.37 8.94 2dhiA16 LEU 94 HA 0.23 0.40 1.08 -0.75 4.35 5.30 2dhiA16 LEU 94 HB2 -0.19 0.08 0.07 -0.04 1.64 1.55 2dhiA16 LEU 94 HB3 -0.30 -0.06 0.04 -0.04 1.64 1.27 2dhiA16 LEU 94 HG -0.18 -0.06 -0.46 -0.04 1.64 0.90 2dhiA16 LEU 94 HD13 -0.58 -0.02 -0.20 -0.04 0.93 0.09 2dhiA16 LEU 94 HD23 -0.39 0.02 -0.17 -0.04 0.89 0.31 2dhiA16 CYS 95 H 0.08 0.42 0.23 -0.55 8.50 8.69 2dhiA16 CYS 95 HA -0.14 0.17 0.90 -0.75 4.58 4.76 2dhiA16 CYS 95 HB2 -1.03 0.01 -0.28 -0.04 2.97 1.63 2dhiA16 CYS 95 HB3 -0.34 -0.09 -0.02 -0.04 2.97 2.48 2dhiA16 ALA 96 H -0.08 0.70 0.22 -0.55 8.40 8.69 2dhiA16 ALA 96 HA 0.04 0.19 0.81 -0.75 4.34 4.62 2dhiA16 ALA 96 HB3 0.06 0.01 -0.07 -0.04 1.41 1.38 2dhiA16 GLU 97 H 0.09 0.17 0.19 -0.55 8.60 8.51 2dhiA16 GLU 97 HA 0.01 0.14 0.40 -0.75 4.29 4.09 2dhiA16 GLU 97 HB2 0.08 -0.09 0.17 -0.04 2.09 2.21 2dhiA16 GLU 97 HB3 0.05 0.04 0.06 -0.04 1.99 2.10 2dhiA16 GLU 97 HG2 0.14 0.04 0.14 -0.04 2.34 2.61 2dhiA16 GLU 97 HG3 0.13 0.00 0.09 -0.04 2.34 2.53 2dhiA16 SER 98 H 0.04 0.06 -0.05 -0.55 8.46 7.96 2dhiA16 SER 98 HA -0.01 0.25 0.63 -0.75 4.49 4.62 2dhiA16 SER 98 HB2 0.02 0.19 -0.20 -0.04 3.95 3.91 2dhiA16 SER 98 HB3 0.03 -0.13 -0.00 -0.04 3.93 3.79 2dhiA16 THR 99 H 0.00 0.26 0.11 -0.55 8.28 8.09 2dhiA16 THR 99 HA -0.00 0.10 0.20 -0.75 4.39 3.93 2dhiA16 THR 99 HB 0.02 0.02 0.04 -0.04 4.32 4.35 2dhiA16 THR 99 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 2dhiA16 ASP 100 H 0.02 0.08 -0.35 -0.55 8.40 7.60 2dhiA16 ASP 100 HA 0.04 0.09 0.37 -0.75 4.63 4.38 2dhiA16 ASP 100 HB2 0.04 -0.01 0.02 -0.04 2.71 2.71 2dhiA16 ASP 100 HB3 0.04 0.08 0.03 -0.04 2.70 2.81 2dhiA16 ASP 101 H 0.05 0.15 -0.12 -0.55 8.40 7.93 2dhiA16 ASP 101 HA 0.06 0.07 0.39 -0.75 4.63 4.40 2dhiA16 ASP 101 HB2 0.08 -0.12 0.22 -0.04 2.71 2.85 2dhiA16 ASP 101 HB3 0.18 0.05 0.03 -0.04 2.70 2.92 2dhiA16 CYS 102 H 0.05 0.35 -0.27 -0.55 8.50 8.08 2dhiA16 CYS 102 HA 0.09 0.03 0.33 -0.75 4.58 4.28 2dhiA16 CYS 102 HB2 -0.01 -0.12 0.00 -0.04 2.97 2.80 2dhiA16 CYS 102 HB3 -0.02 0.13 0.04 -0.04 2.97 3.08 2dhiA16 LEU 103 H -0.01 0.58 -0.12 -0.55 8.37 8.28 2dhiA16 LEU 103 HA -0.37 0.03 0.39 -0.75 4.35 3.65 2dhiA16 LEU 103 HB2 0.04 0.09 0.23 -0.04 1.64 1.97 2dhiA16 LEU 103 HB3 0.16 -0.01 -0.02 -0.04 1.64 1.73 2dhiA16 LEU 103 HG -0.05 0.03 -0.01 -0.04 1.64 1.57 2dhiA16 LEU 103 HD13 0.10 -0.03 -0.07 -0.04 0.93 0.88 2dhiA16 LEU 103 HD23 -0.14 0.00 -0.01 -0.04 0.89 0.70 2dhiA16 ALA 104 H 0.04 0.57 0.02 -0.55 8.40 8.48 2dhiA16 ALA 104 HA 0.17 0.01 0.32 -0.75 4.34 4.08 2dhiA16 ALA 104 HB3 -0.13 0.03 0.05 -0.04 1.41 1.32 2dhiA16 TRP 105 H 0.07 0.41 -0.30 -0.55 7.97 7.60 2dhiA16 TRP 105 HA -0.03 -0.00 0.33 -0.75 4.62 4.16 2dhiA16 TRP 105 HB2 -0.09 0.13 0.09 -0.04 3.23 3.32 2dhiA16 TRP 105 HB3 -0.11 -0.01 -0.11 -0.04 3.23 2.96 2dhiA16 TRP 105 HD1 -0.06 0.08 -0.08 -0.04 7.22 7.12 2dhiA16 TRP 105 HE1 -0.07 -0.04 -0.18 -0.04 10.20 9.87 2dhiA16 TRP 105 HE3 -0.05 0.00 -0.04 -0.04 7.59 7.46 2dhiA16 TRP 105 HZ2 -0.22 -0.08 -0.22 -0.04 7.44 6.88 2dhiA16 TRP 105 HZ3 -0.01 -0.02 -0.05 -0.04 7.13 7.00 2dhiA16 TRP 105 HH2 -0.11 0.15 -0.14 -0.04 7.19 7.06 2dhiA16 LYS 106 H 0.06 0.63 -0.11 -0.55 8.42 8.45 2dhiA16 LYS 106 HA -0.00 -0.03 0.34 -0.75 4.32 3.88 2dhiA16 LYS 106 HB2 -0.13 -0.01 0.09 -0.04 1.87 1.79 2dhiA16 LYS 106 HB3 -0.37 0.10 0.26 -0.04 1.79 1.74 2dhiA16 LYS 106 HG2 -0.34 0.01 -0.28 -0.04 1.46 0.81 2dhiA16 LYS 106 HG3 -0.11 -0.04 -0.07 -0.04 1.46 1.19 2dhiA16 LYS 106 HD2 -0.15 -0.01 -0.05 -0.04 1.69 1.45 2dhiA16 LYS 106 HD3 -0.38 -0.04 -0.03 -0.04 1.68 1.19 2dhiA16 LYS 106 HE2 -0.07 0.01 -0.05 -0.04 2.99 2.84 2dhiA16 LYS 106 HE3 -0.08 0.03 -0.02 -0.04 2.99 2.88 2dhiA16 PHE 107 H -0.32 0.73 -0.03 -0.55 8.34 8.16 2dhiA16 PHE 107 HA 0.02 -0.01 0.32 -0.75 4.62 4.19 2dhiA16 PHE 107 HB2 -0.01 0.12 0.08 -0.04 3.15 3.30 2dhiA16 PHE 107 HB3 -0.00 -0.03 -0.03 -0.04 3.06 2.95 2dhiA16 PHE 107 HD2 -0.00 -0.01 -0.15 -0.04 7.28 7.08 2dhiA16 PHE 107 HE2 0.00 -0.03 -0.06 -0.04 7.38 7.25 2dhiA16 PHE 107 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.23 2dhiA16 THR 108 H 0.15 0.53 -0.25 -0.55 8.28 8.17 2dhiA16 THR 108 HA 0.09 -0.02 0.37 -0.75 4.39 4.07 2dhiA16 THR 108 HB 0.17 0.11 0.13 -0.04 4.32 4.69 2dhiA16 THR 108 HG23 0.06 -0.03 -0.06 -0.04 1.22 1.16 2dhiA16 LEU 109 H 0.14 0.66 -0.10 -0.55 8.37 8.53 2dhiA16 LEU 109 HA 0.10 -0.00 0.45 -0.75 4.35 4.15 2dhiA16 LEU 109 HB2 0.05 0.08 0.18 -0.04 1.64 1.91 2dhiA16 LEU 109 HB3 0.04 -0.04 -0.03 -0.04 1.64 1.57 2dhiA16 LEU 109 HG 0.21 0.22 0.02 -0.04 1.64 2.05 2dhiA16 LEU 109 HD13 -0.02 -0.03 -0.15 -0.04 0.93 0.68 2dhiA16 LEU 109 HD23 0.08 -0.03 -0.06 -0.04 0.89 0.84 2dhiA16 GLN 110 H 0.06 0.73 0.08 -0.55 8.47 8.79 2dhiA16 GLN 110 HA 0.03 0.01 0.30 -0.75 4.36 3.95 2dhiA16 GLN 110 HB2 0.11 0.06 0.05 -0.04 2.15 2.33 2dhiA16 GLN 110 HB3 0.06 -0.04 0.02 -0.04 2.02 2.02 2dhiA16 GLN 110 HG2 0.02 0.03 0.04 -0.04 2.40 2.45 2dhiA16 GLN 110 HG3 0.02 -0.07 -0.08 -0.04 2.39 2.22 2dhiA16 GLN 110 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.86 2dhiA16 GLN 110 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 2dhiA16 ASP 111 H 0.09 0.40 -0.67 -0.55 8.40 7.67 2dhiA16 ASP 111 HA 0.04 0.03 0.58 -0.75 4.63 4.53 2dhiA16 ASP 111 HB2 0.08 0.16 0.09 -0.04 2.71 3.00 2dhiA16 ASP 111 HB3 0.06 0.07 0.09 -0.04 2.70 2.88 2dhiA16 SER 112 H 0.06 0.58 0.10 -0.55 8.46 8.66 2dhiA16 SER 112 HA 0.05 -0.05 0.43 -0.75 4.49 4.17 2dhiA16 SER 112 HB2 0.08 -0.07 0.14 -0.04 3.95 4.06 2dhiA16 SER 112 HB3 0.09 0.13 0.24 -0.04 3.93 4.35 2dhiA16 ARG 113 H 0.02 0.42 -0.48 -0.55 8.46 7.87 2dhiA16 ARG 113 HA -0.04 -0.05 0.23 -0.75 4.34 3.72 2dhiA16 ARG 113 HB2 0.01 0.13 0.01 -0.04 1.90 2.01 2dhiA16 ARG 113 HB3 -0.01 -0.02 -0.05 -0.04 1.80 1.67 2dhiA16 ARG 113 HG2 -0.02 -0.04 -0.16 -0.04 1.67 1.41 2dhiA16 ARG 113 HG3 0.01 0.11 -0.07 -0.04 1.67 1.68 2dhiA16 ARG 113 HD2 -0.01 0.03 -0.08 -0.04 3.22 3.11 2dhiA16 ARG 113 HD3 -0.00 -0.09 -0.17 -0.04 3.22 2.91 2dhiA16 THR 114 H 0.01 0.31 -0.37 -0.55 8.28 7.68 2dhiA16 THR 114 HA -0.00 -0.03 0.37 -0.75 4.39 3.98 2dhiA16 THR 114 HB 0.01 -0.10 0.02 -0.04 4.32 4.21 2dhiA16 THR 114 HG23 0.01 -0.02 0.07 -0.04 1.22 1.25 2dhiA16 SER 115 H 0.02 0.13 -0.07 -0.55 8.46 7.99 2dhiA16 SER 115 HA 0.02 -0.08 0.39 -0.75 4.49 4.07 2dhiA16 SER 115 HB2 0.04 -0.10 0.20 -0.04 3.95 4.05 2dhiA16 SER 115 HB3 0.03 0.06 0.20 -0.04 3.93 4.19 2dhiA16 GLY 116 H 0.01 0.07 0.21 -0.55 8.43 8.18 2dhiA16 GLY 116 HA2 -0.00 0.09 0.76 -0.51 4.01 4.35 2dhiA16 GLY 116 HA3 -0.01 0.08 0.45 -0.51 4.01 4.02 2dhiA16 PRO 117 HA 0.02 0.07 0.50 -0.51 4.44 4.52 2dhiA16 PRO 117 HB2 0.01 -0.00 0.02 -0.04 2.28 2.27 2dhiA16 PRO 117 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 2dhiA16 PRO 117 HG2 0.01 -0.05 0.18 -0.04 2.03 2.12 2dhiA16 PRO 117 HG3 0.00 0.04 0.13 -0.04 2.03 2.16 2dhiA16 PRO 117 HD2 0.00 0.26 0.34 -0.04 3.68 4.25 2dhiA16 PRO 117 HD3 -0.00 0.15 0.24 -0.04 3.65 4.00 2dhiA16 SER 118 H 0.01 0.17 0.07 -0.55 8.46 8.17 2dhiA16 SER 118 HA 0.02 0.23 0.89 -0.75 4.49 4.87 2dhiA16 SER 118 HB2 0.01 -0.02 0.01 -0.04 3.95 3.91 2dhiA16 SER 118 HB3 0.01 -0.01 -0.04 -0.04 3.93 3.86 2dhiA16 SER 119 H 0.02 0.24 0.08 -0.55 8.46 8.25 2dhiA16 SER 119 HA 0.03 0.11 0.84 -0.75 4.49 4.71 2dhiA16 SER 119 HB2 0.04 0.06 -0.20 -0.04 3.95 3.80 2dhiA16 SER 119 HB3 0.03 0.02 0.06 -0.04 3.93 4.00 2dhiA16 GLY 120 H 0.02 0.16 -0.00 -0.55 8.43 8.06 2dhiA16 GLY 120 HA2 0.01 0.12 0.28 -0.51 4.01 3.91 2dhiA16 GLY 120 HA3 0.01 0.05 0.18 -0.51 4.01 3.74