============================================================================= 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 -10.985 -4.947 -5.660 -99.200 -91.000 TRP 13 1.040 1.467 -7.279 -9.571 -99.200 -91.000 TRP6 13 1.020 1.492 -9.177 -8.170 -99.200 -91.000 TRP 24 1.040 11.527 -3.268 1.201 -99.200 -91.000 TRP6 24 1.020 9.723 -1.783 1.534 -99.200 -91.000 TRP 28 1.040 -3.834 -7.565 -7.080 -99.200 -91.000 TRP6 28 1.020 -2.801 -6.271 -8.760 -99.200 -91.000 PHE 29 1.000 -0.413 -3.406 -0.902 -99.200 -91.000 TRP 32 1.040 -12.313 -3.294 -1.363 -99.200 -91.000 TRP6 32 1.020 -14.194 -4.689 -1.068 -99.200 -91.000 HIS 36 0.900 -13.898 -1.071 4.742 -99.200 -91.000 TYR 39 0.840 -2.895 -5.694 2.750 -99.200 -91.000 TYR 40 0.840 -7.215 -10.307 -2.509 -99.200 -91.000 HIS 53 0.900 -12.519 2.179 5.894 -99.200 -91.000 HIS 65 0.900 14.750 10.821 1.645 -99.200 -91.000 TRP 105 1.040 -0.573 2.144 -5.530 -99.200 -91.000 TRP6 105 1.020 -2.714 1.322 -4.976 -99.200 -91.000 PHE 107 1.000 -0.652 12.766 -7.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhiA17 GLY 1 HA2 -0.01 -0.06 0.15 -0.51 4.01 3.59 2dhiA17 GLY 1 HA3 -0.01 -0.14 0.23 -0.51 4.01 3.57 2dhiA17 SER 2 H -0.01 0.01 0.06 -0.55 8.46 7.98 2dhiA17 SER 2 HA -0.02 0.01 0.33 -0.75 4.49 4.06 2dhiA17 SER 2 HB2 -0.02 0.00 0.08 -0.04 3.95 3.97 2dhiA17 SER 2 HB3 -0.02 -0.03 0.11 -0.04 3.93 3.96 2dhiA17 SER 3 H -0.02 0.13 0.17 -0.55 8.46 8.19 2dhiA17 SER 3 HA -0.02 0.21 0.91 -0.75 4.49 4.84 2dhiA17 SER 3 HB2 -0.01 0.08 -0.03 -0.04 3.95 3.95 2dhiA17 SER 3 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.91 2dhiA17 GLY 4 H -0.04 0.23 -0.05 -0.55 8.43 8.02 2dhiA17 GLY 4 HA2 -0.11 0.08 0.57 -0.51 4.01 4.05 2dhiA17 GLY 4 HA3 -0.11 0.05 0.24 -0.51 4.01 3.69 2dhiA17 SER 5 H -0.08 0.16 0.06 -0.55 8.46 8.05 2dhiA17 SER 5 HA -0.04 0.07 0.40 -0.75 4.49 4.16 2dhiA17 SER 5 HB2 -0.05 -0.01 0.13 -0.04 3.95 3.98 2dhiA17 SER 5 HB3 0.02 0.02 -0.02 -0.04 3.93 3.91 2dhiA17 SER 6 H -0.35 0.15 -0.12 -0.55 8.46 7.59 2dhiA17 SER 6 HA -0.21 0.14 0.45 -0.75 4.49 4.11 2dhiA17 SER 6 HB2 -0.15 0.13 -0.24 -0.04 3.95 3.66 2dhiA17 SER 6 HB3 -0.60 -0.05 -0.13 -0.04 3.93 3.11 2dhiA17 GLY 7 H -0.25 0.14 0.10 -0.55 8.43 7.88 2dhiA17 GLY 7 HA2 -0.52 0.11 0.65 -0.51 4.01 3.74 2dhiA17 GLY 7 HA3 -0.23 0.06 0.27 -0.51 4.01 3.60 2dhiA17 PHE 8 H -0.39 0.13 0.12 -0.55 8.34 7.64 2dhiA17 PHE 8 HA -0.14 0.14 0.79 -0.75 4.62 4.66 2dhiA17 PHE 8 HB2 -0.03 -0.07 -0.03 -0.04 3.15 2.98 2dhiA17 PHE 8 HB3 -0.00 0.09 -0.04 -0.04 3.06 3.06 2dhiA17 PHE 8 HD2 -0.36 -0.00 -0.17 -0.04 7.28 6.71 2dhiA17 PHE 8 HE2 -0.84 -0.03 -0.09 -0.04 7.38 6.38 2dhiA17 PHE 8 HZ -0.04 -0.03 -0.05 -0.04 7.32 7.16 2dhiA17 VAL 9 H 0.19 0.36 0.03 -0.55 8.24 8.26 2dhiA17 VAL 9 HA 0.04 0.04 0.30 -0.75 4.13 3.76 2dhiA17 VAL 9 HB 0.10 -0.10 0.04 -0.04 2.12 2.12 2dhiA17 VAL 9 HG13 0.03 0.00 -0.10 -0.04 0.97 0.86 2dhiA17 VAL 9 HG23 0.13 0.04 -0.21 -0.04 0.95 0.87 2dhiA17 LYS 10 H 0.06 0.11 -0.03 -0.55 8.42 8.01 2dhiA17 LYS 10 HA -0.14 0.20 0.79 -0.75 4.32 4.41 2dhiA17 LYS 10 HB2 -0.30 0.07 -0.20 -0.04 1.87 1.40 2dhiA17 LYS 10 HB3 -0.65 -0.05 -0.01 -0.04 1.79 1.03 2dhiA17 LYS 10 HG2 -1.01 -0.01 -0.32 -0.04 1.46 0.08 2dhiA17 LYS 10 HG3 -0.44 0.04 -0.01 -0.04 1.46 1.01 2dhiA17 LYS 10 HD2 -0.53 0.03 -0.16 -0.04 1.69 0.99 2dhiA17 LYS 10 HD3 -1.27 -0.01 -0.18 -0.04 1.68 0.18 2dhiA17 LYS 10 HE2 -1.08 -0.07 -0.18 -0.04 2.99 1.62 2dhiA17 LYS 10 HE3 -2.34 -0.01 -0.19 -0.04 2.99 0.41 2dhiA17 SER 11 H -0.11 0.24 0.12 -0.55 8.46 8.16 2dhiA17 SER 11 HA -0.16 0.27 1.03 -0.75 4.49 4.87 2dhiA17 SER 11 HB2 -0.17 0.05 0.06 -0.04 3.95 3.85 2dhiA17 SER 11 HB3 0.11 -0.02 -0.05 -0.04 3.93 3.93 2dhiA17 GLY 12 H -0.51 0.45 0.25 -0.55 8.43 8.07 2dhiA17 GLY 12 HA2 0.24 0.07 0.55 -0.51 4.01 4.36 2dhiA17 GLY 12 HA3 0.22 0.04 0.31 -0.51 4.01 4.07 2dhiA17 TRP 13 H 0.69 0.10 0.21 -0.55 7.97 8.42 2dhiA17 TRP 13 HA 0.53 0.24 0.84 -0.75 4.62 5.47 2dhiA17 TRP 13 HB2 0.30 -0.05 0.19 -0.04 3.23 3.62 2dhiA17 TRP 13 HB3 0.27 0.04 0.06 -0.04 3.23 3.56 2dhiA17 TRP 13 HD1 0.37 -0.01 0.06 -0.04 7.22 7.60 2dhiA17 TRP 13 HE1 -0.19 0.01 -0.01 -0.04 10.20 9.98 2dhiA17 TRP 13 HE3 0.29 0.11 -0.03 -0.04 7.59 7.92 2dhiA17 TRP 13 HZ2 -0.24 -0.05 0.02 -0.04 7.44 7.14 2dhiA17 TRP 13 HZ3 0.16 0.18 -0.24 -0.04 7.13 7.19 2dhiA17 TRP 13 HH2 -0.00 -0.26 0.08 -0.04 7.19 6.97 2dhiA17 LEU 14 H 0.55 0.57 0.40 -0.55 8.37 9.34 2dhiA17 LEU 14 HA 0.21 0.15 0.74 -0.75 4.35 4.70 2dhiA17 LEU 14 HB2 -0.02 -0.04 -0.09 -0.04 1.64 1.45 2dhiA17 LEU 14 HB3 -0.18 0.05 0.04 -0.04 1.64 1.51 2dhiA17 LEU 14 HG 0.15 -0.07 -1.00 -0.04 1.64 0.68 2dhiA17 LEU 14 HD13 -1.52 -0.01 -0.19 -0.04 0.93 -0.83 2dhiA17 LEU 14 HD23 0.15 -0.02 0.01 -0.04 0.89 0.98 2dhiA17 LEU 15 H 0.14 0.48 0.28 -0.55 8.37 8.72 2dhiA17 LEU 15 HA 0.32 0.29 0.67 -0.75 4.35 4.88 2dhiA17 LEU 15 HB2 0.26 -0.02 0.01 -0.04 1.64 1.84 2dhiA17 LEU 15 HB3 0.49 -0.05 -0.22 -0.04 1.64 1.81 2dhiA17 LEU 15 HG 0.14 -0.07 -0.11 -0.04 1.64 1.55 2dhiA17 LEU 15 HD13 -0.12 0.01 -0.10 -0.04 0.93 0.69 2dhiA17 LEU 15 HD23 0.18 0.03 -0.28 -0.04 0.89 0.77 2dhiA17 ARG 16 H 0.27 0.60 0.33 -0.55 8.46 9.11 2dhiA17 ARG 16 HA 0.16 0.44 1.08 -0.75 4.34 5.26 2dhiA17 ARG 16 HB2 0.24 -0.01 -0.12 -0.04 1.90 1.97 2dhiA17 ARG 16 HB3 0.09 -0.02 0.09 -0.04 1.80 1.93 2dhiA17 ARG 16 HG2 -0.02 -0.08 -0.34 -0.04 1.67 1.18 2dhiA17 ARG 16 HG3 -0.02 0.14 0.01 -0.04 1.67 1.76 2dhiA17 ARG 16 HD2 -0.09 -0.00 -0.12 -0.04 3.22 2.96 2dhiA17 ARG 16 HD3 -0.02 -0.03 -0.11 -0.04 3.22 3.01 2dhiA17 GLN 17 H -0.30 0.49 0.17 -0.55 8.47 8.28 2dhiA17 GLN 17 HA -0.48 0.27 0.69 -0.75 4.36 4.08 2dhiA17 GLN 17 HB2 -1.53 -0.02 -0.04 -0.04 2.15 0.53 2dhiA17 GLN 17 HB3 -0.51 -0.05 0.16 -0.04 2.02 1.58 2dhiA17 GLN 17 HG2 -0.43 0.12 -0.20 -0.04 2.40 1.85 2dhiA17 GLN 17 HG3 -1.01 -0.06 -0.29 -0.04 2.39 1.00 2dhiA17 GLN 17 HE21 -0.81 -0.00 -0.13 -0.04 6.97 5.99 2dhiA17 GLN 17 HE22 -0.15 -0.06 -0.05 -0.04 7.69 7.39 2dhiA17 SER 18 H -0.15 0.28 0.24 -0.55 8.46 8.28 2dhiA17 SER 18 HA -0.08 0.18 0.55 -0.75 4.49 4.39 2dhiA17 SER 18 HB2 -0.04 0.15 0.14 -0.04 3.95 4.16 2dhiA17 SER 18 HB3 -0.05 -0.24 0.07 -0.04 3.93 3.68 2dhiA17 THR 19 H -0.05 0.10 0.20 -0.55 8.28 7.98 2dhiA17 THR 19 HA -0.07 0.25 0.70 -0.75 4.39 4.52 2dhiA17 THR 19 HB -0.03 -0.07 0.16 -0.04 4.32 4.33 2dhiA17 THR 19 HG23 -0.03 0.03 -0.06 -0.04 1.22 1.12 2dhiA17 ILE 20 H -0.03 -0.01 0.12 -0.55 8.25 7.78 2dhiA17 ILE 20 HA -0.02 0.16 0.43 -0.75 4.18 3.99 2dhiA17 ILE 20 HB -0.01 -0.11 0.14 -0.04 1.89 1.87 2dhiA17 ILE 20 HG12 -0.02 -0.10 0.14 -0.04 1.49 1.47 2dhiA17 ILE 20 HG13 -0.01 0.05 0.06 -0.04 1.21 1.27 2dhiA17 ILE 20 HG23 -0.01 0.03 -0.08 -0.04 0.93 0.83 2dhiA17 ILE 20 HD13 -0.01 0.03 -0.01 -0.04 0.88 0.84 2dhiA17 LEU 21 H -0.03 -0.04 -0.07 -0.55 8.37 7.69 2dhiA17 LEU 21 HA -0.01 0.14 0.41 -0.75 4.35 4.13 2dhiA17 LEU 21 HB2 -0.02 -0.11 0.09 -0.04 1.64 1.55 2dhiA17 LEU 21 HB3 -0.01 0.05 -0.07 -0.04 1.64 1.56 2dhiA17 LEU 21 HG 0.00 0.06 0.00 -0.04 1.64 1.66 2dhiA17 LEU 21 HD13 0.00 -0.03 0.02 -0.04 0.93 0.88 2dhiA17 LEU 21 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 2dhiA17 LYS 22 H -0.07 -0.12 -0.59 -0.55 8.42 7.08 2dhiA17 LYS 22 HA -0.13 0.28 0.24 -0.75 4.32 3.95 2dhiA17 LYS 22 HB2 -0.04 0.16 -0.50 -0.04 1.87 1.44 2dhiA17 LYS 22 HB3 -0.06 -0.07 0.23 -0.04 1.79 1.85 2dhiA17 LYS 22 HG2 -0.07 -0.10 0.04 -0.04 1.46 1.30 2dhiA17 LYS 22 HG3 -0.07 0.12 0.04 -0.04 1.46 1.51 2dhiA17 LYS 22 HD2 -0.04 0.02 0.04 -0.04 1.69 1.68 2dhiA17 LYS 22 HD3 -0.03 0.06 -0.10 -0.04 1.68 1.57 2dhiA17 LYS 22 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.89 2dhiA17 LYS 22 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 2dhiA17 ARG 23 H -0.12 -0.00 -0.11 -0.55 8.46 7.67 2dhiA17 ARG 23 HA -0.14 0.18 0.62 -0.75 4.34 4.25 2dhiA17 ARG 23 HB2 0.04 -0.02 0.04 -0.04 1.90 1.92 2dhiA17 ARG 23 HB3 -0.01 0.19 -0.38 -0.04 1.80 1.56 2dhiA17 ARG 23 HG2 -0.00 -0.15 -0.23 -0.04 1.67 1.25 2dhiA17 ARG 23 HG3 0.06 0.05 -0.54 -0.04 1.67 1.20 2dhiA17 ARG 23 HD2 0.02 0.09 -0.11 -0.04 3.22 3.18 2dhiA17 ARG 23 HD3 0.03 -0.06 -0.10 -0.04 3.22 3.05 2dhiA17 TRP 24 H 0.18 0.18 0.05 -0.55 7.97 7.83 2dhiA17 TRP 24 HA 0.03 0.13 0.38 -0.75 4.62 4.41 2dhiA17 TRP 24 HB2 0.02 -0.00 0.15 -0.04 3.23 3.36 2dhiA17 TRP 24 HB3 0.03 -0.02 -0.07 -0.04 3.23 3.13 2dhiA17 TRP 24 HD1 0.01 -0.02 -0.01 -0.04 7.22 7.15 2dhiA17 TRP 24 HE1 -0.00 0.32 -0.04 -0.04 10.20 10.43 2dhiA17 TRP 24 HE3 0.01 -0.10 -0.53 -0.04 7.59 6.94 2dhiA17 TRP 24 HZ2 -0.02 0.04 -0.18 -0.04 7.44 7.24 2dhiA17 TRP 24 HZ3 -0.05 0.01 -0.59 -0.04 7.13 6.46 2dhiA17 TRP 24 HH2 -0.05 0.01 -0.23 -0.04 7.19 6.88 2dhiA17 LYS 25 H 0.14 0.60 0.36 -0.55 8.42 8.97 2dhiA17 LYS 25 HA 0.15 0.13 0.91 -0.75 4.32 4.75 2dhiA17 LYS 25 HB2 0.10 0.02 0.09 -0.04 1.87 2.04 2dhiA17 LYS 25 HB3 0.07 -0.01 0.05 -0.04 1.79 1.86 2dhiA17 LYS 25 HG2 0.10 0.04 0.23 -0.04 1.46 1.79 2dhiA17 LYS 25 HG3 0.13 0.13 -0.25 -0.04 1.46 1.43 2dhiA17 LYS 25 HD2 0.04 -0.07 0.06 -0.04 1.69 1.68 2dhiA17 LYS 25 HD3 0.05 -0.04 0.01 -0.04 1.68 1.67 2dhiA17 LYS 25 HE2 0.07 0.02 0.01 -0.04 2.99 3.05 2dhiA17 LYS 25 HE3 0.08 0.04 0.02 -0.04 2.99 3.09 2dhiA17 LYS 26 H 0.16 0.12 0.19 -0.55 8.42 8.34 2dhiA17 LYS 26 HA 0.31 0.05 0.44 -0.75 4.32 4.36 2dhiA17 LYS 26 HB2 0.12 -0.00 0.15 -0.04 1.87 2.09 2dhiA17 LYS 26 HB3 0.18 0.01 0.10 -0.04 1.79 2.04 2dhiA17 LYS 26 HG2 -0.11 -0.03 -0.01 -0.04 1.46 1.26 2dhiA17 LYS 26 HG3 0.57 0.05 0.03 -0.04 1.46 2.07 2dhiA17 LYS 26 HD2 0.18 -0.00 -0.12 -0.04 1.69 1.71 2dhiA17 LYS 26 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 2dhiA17 LYS 26 HE2 0.08 0.01 -0.07 -0.04 2.99 2.98 2dhiA17 LYS 26 HE3 0.14 -0.03 -0.05 -0.04 2.99 3.01 2dhiA17 ASN 27 H 0.46 0.49 0.42 -0.55 8.53 9.35 2dhiA17 ASN 27 HA 0.33 0.29 0.83 -0.75 4.76 5.45 2dhiA17 ASN 27 HB2 -0.03 0.01 0.02 -0.04 2.88 2.83 2dhiA17 ASN 27 HB3 -0.08 0.06 0.17 -0.04 2.79 2.90 2dhiA17 ASN 27 HD21 0.14 0.08 0.23 -0.04 7.03 7.44 2dhiA17 ASN 27 HD22 0.11 -0.12 -0.05 -0.04 7.74 7.64 2dhiA17 TRP 28 H 0.07 0.52 0.12 -0.55 7.97 8.14 2dhiA17 TRP 28 HA -0.47 0.19 1.00 -0.75 4.62 4.59 2dhiA17 TRP 28 HB2 -0.86 -0.10 -0.29 -0.04 3.23 1.93 2dhiA17 TRP 28 HB3 -0.18 -0.09 0.01 -0.04 3.23 2.92 2dhiA17 TRP 28 HD1 -0.14 -0.03 -0.13 -0.04 7.22 6.87 2dhiA17 TRP 28 HE1 -0.07 0.02 -0.08 -0.04 10.20 10.03 2dhiA17 TRP 28 HE3 -1.89 0.01 -0.15 -0.04 7.59 5.52 2dhiA17 TRP 28 HZ2 -0.01 0.02 -0.09 -0.04 7.44 7.32 2dhiA17 TRP 28 HZ3 -0.46 -0.14 -0.16 -0.04 7.13 6.34 2dhiA17 TRP 28 HH2 0.00 0.07 -0.21 -0.04 7.19 7.01 2dhiA17 PHE 29 H -0.34 0.42 0.25 -0.55 8.34 8.13 2dhiA17 PHE 29 HA -0.17 0.11 0.81 -0.75 4.62 4.62 2dhiA17 PHE 29 HB2 -0.50 0.07 0.06 -0.04 3.15 2.74 2dhiA17 PHE 29 HB3 -0.51 -0.00 -0.07 -0.04 3.06 2.44 2dhiA17 PHE 29 HD2 -0.30 0.02 -0.13 -0.04 7.28 6.82 2dhiA17 PHE 29 HE2 -0.53 0.07 -0.24 -0.04 7.38 6.63 2dhiA17 PHE 29 HZ -0.37 0.03 -0.20 -0.04 7.32 6.73 2dhiA17 ASP 30 H 0.01 0.19 0.04 -0.55 8.40 8.09 2dhiA17 ASP 30 HA -0.09 0.16 0.76 -0.75 4.63 4.71 2dhiA17 ASP 30 HB2 -0.55 0.15 0.13 -0.04 2.71 2.40 2dhiA17 ASP 30 HB3 -1.46 -0.02 -0.01 -0.04 2.70 1.17 2dhiA17 LEU 31 H 0.25 0.39 0.19 -0.55 8.37 8.65 2dhiA17 LEU 31 HA 0.35 0.14 0.77 -0.75 4.35 4.85 2dhiA17 LEU 31 HB2 0.45 -0.00 0.09 -0.04 1.64 2.13 2dhiA17 LEU 31 HB3 0.26 -0.19 0.11 -0.04 1.64 1.78 2dhiA17 LEU 31 HG 0.28 0.15 0.01 -0.04 1.64 2.03 2dhiA17 LEU 31 HD13 0.21 0.02 -0.06 -0.04 0.93 1.06 2dhiA17 LEU 31 HD23 0.19 -0.01 -0.06 -0.04 0.89 0.97 2dhiA17 TRP 32 H 0.57 0.60 0.20 -0.55 7.97 8.80 2dhiA17 TRP 32 HA 0.33 0.19 0.80 -0.75 4.62 5.19 2dhiA17 TRP 32 HB2 0.20 0.06 0.11 -0.04 3.23 3.56 2dhiA17 TRP 32 HB3 0.19 -0.17 0.13 -0.04 3.23 3.33 2dhiA17 TRP 32 HD1 0.07 0.04 -0.10 -0.04 7.22 7.19 2dhiA17 TRP 32 HE1 -0.04 0.04 -0.08 -0.04 10.20 10.08 2dhiA17 TRP 32 HE3 0.12 -0.07 -0.03 -0.04 7.59 7.57 2dhiA17 TRP 32 HZ2 0.21 0.02 -0.08 -0.04 7.44 7.54 2dhiA17 TRP 32 HZ3 0.05 0.02 -0.07 -0.04 7.13 7.08 2dhiA17 TRP 32 HH2 0.08 0.00 -0.07 -0.04 7.19 7.17 2dhiA17 SER 33 H 0.29 0.23 0.19 -0.55 8.46 8.63 2dhiA17 SER 33 HA 0.16 0.15 0.50 -0.75 4.49 4.54 2dhiA17 SER 33 HB2 0.08 0.08 0.13 -0.04 3.95 4.20 2dhiA17 SER 33 HB3 0.14 -0.03 0.11 -0.04 3.93 4.11 2dhiA17 ASP 34 H 0.36 0.01 -0.12 -0.55 8.40 8.10 2dhiA17 ASP 34 HA 0.17 0.24 0.59 -0.75 4.63 4.87 2dhiA17 ASP 34 HB2 0.31 -0.10 0.05 -0.04 2.71 2.92 2dhiA17 ASP 34 HB3 0.20 0.07 0.14 -0.04 2.70 3.07 2dhiA17 GLY 35 H 0.28 0.18 -0.74 -0.55 8.43 7.60 2dhiA17 GLY 35 HA2 0.17 0.10 0.30 -0.51 4.01 4.08 2dhiA17 GLY 35 HA3 0.16 0.25 0.80 -0.51 4.01 4.71 2dhiA17 HIS 36 H 0.17 0.05 -0.45 -0.55 8.41 7.64 2dhiA17 HIS 36 HA -0.07 -0.03 0.38 -0.75 4.63 4.16 2dhiA17 HIS 36 HB2 -0.39 -0.09 0.03 -0.04 3.26 2.77 2dhiA17 HIS 36 HB3 -0.79 0.07 -0.13 -0.04 3.20 2.30 2dhiA17 HIS 36 HD2 -0.45 -0.02 -0.14 -0.04 6.97 6.32 2dhiA17 HIS 36 HE1 -0.30 0.05 -0.03 -0.04 7.75 7.42 2dhiA17 LEU 37 H 0.05 0.39 0.27 -0.55 8.37 8.54 2dhiA17 LEU 37 HA 0.22 0.17 1.09 -0.75 4.35 5.08 2dhiA17 LEU 37 HB2 0.15 0.01 -0.00 -0.04 1.64 1.77 2dhiA17 LEU 37 HB3 0.13 0.27 0.21 -0.04 1.64 2.20 2dhiA17 LEU 37 HG 0.30 -0.06 -0.39 -0.04 1.64 1.46 2dhiA17 LEU 37 HD13 0.15 -0.03 -0.22 -0.04 0.93 0.79 2dhiA17 LEU 37 HD23 0.01 0.00 -0.14 -0.04 0.89 0.73 2dhiA17 ILE 38 H 0.17 0.63 0.27 -0.55 8.25 8.76 2dhiA17 ILE 38 HA -0.25 0.16 1.04 -0.75 4.18 4.38 2dhiA17 ILE 38 HB 0.18 0.00 0.07 -0.04 1.89 2.11 2dhiA17 ILE 38 HG12 -0.32 0.03 -0.12 -0.04 1.49 1.04 2dhiA17 ILE 38 HG13 -0.41 -0.13 -0.59 -0.04 1.21 0.04 2dhiA17 ILE 38 HG23 -0.42 0.04 -0.05 -0.04 0.93 0.45 2dhiA17 ILE 38 HD13 -0.44 -0.01 -0.11 -0.04 0.88 0.28 2dhiA17 TYR 39 H -0.90 0.30 0.24 -0.55 8.29 7.38 2dhiA17 TYR 39 HA -0.29 0.32 1.17 -0.75 4.56 5.01 2dhiA17 TYR 39 HB2 -0.70 0.04 -0.01 -0.04 3.06 2.36 2dhiA17 TYR 39 HB3 -1.10 -0.09 -0.05 -0.04 2.98 1.70 2dhiA17 TYR 39 HD2 -0.22 -0.04 -0.20 -0.04 7.15 6.65 2dhiA17 TYR 39 HE2 -0.06 0.03 -0.19 -0.04 6.85 6.58 2dhiA17 TYR 40 H 0.13 0.67 0.40 -0.55 8.29 8.94 2dhiA17 TYR 40 HA -0.04 0.02 1.12 -0.75 4.56 4.91 2dhiA17 TYR 40 HB2 0.13 0.08 0.08 -0.04 3.06 3.31 2dhiA17 TYR 40 HB3 0.05 -0.22 0.19 -0.04 2.98 2.95 2dhiA17 TYR 40 HD2 0.07 -0.03 -0.34 -0.04 7.15 6.81 2dhiA17 TYR 40 HE2 0.03 0.06 -0.16 -0.04 6.85 6.74 2dhiA17 ASP 41 H 0.20 0.28 0.33 -0.55 8.40 8.66 2dhiA17 ASP 41 HA 0.13 0.17 0.65 -0.75 4.63 4.83 2dhiA17 ASP 41 HB2 0.09 0.07 0.18 -0.04 2.71 3.01 2dhiA17 ASP 41 HB3 0.11 -0.13 0.17 -0.04 2.70 2.82 2dhiA17 ASP 42 H 0.16 0.03 0.13 -0.55 8.40 8.17 2dhiA17 ASP 42 HA 0.42 0.25 0.50 -0.75 4.63 5.04 2dhiA17 ASP 42 HB2 0.14 -0.10 -0.00 -0.04 2.71 2.71 2dhiA17 ASP 42 HB3 0.30 -0.07 0.18 -0.04 2.70 3.07 2dhiA17 GLN 43 H 0.33 0.22 0.11 -0.55 8.47 8.59 2dhiA17 GLN 43 HA -0.83 0.12 0.32 -0.75 4.36 3.22 2dhiA17 GLN 43 HB2 -0.27 0.08 0.03 -0.04 2.15 1.96 2dhiA17 GLN 43 HB3 0.05 0.02 0.11 -0.04 2.02 2.15 2dhiA17 GLN 43 HG2 -0.03 0.02 -0.12 -0.04 2.40 2.24 2dhiA17 GLN 43 HG3 -0.00 0.07 -0.03 -0.04 2.39 2.39 2dhiA17 GLN 43 HE21 0.12 0.04 0.05 -0.04 6.97 7.14 2dhiA17 GLN 43 HE22 0.28 0.05 0.04 -0.04 7.69 8.02 2dhiA17 THR 44 H -0.01 -0.01 -0.38 -0.55 8.28 7.33 2dhiA17 THR 44 HA -0.06 0.11 0.29 -0.75 4.39 3.98 2dhiA17 THR 44 HB -0.00 0.04 -0.04 -0.04 4.32 4.28 2dhiA17 THR 44 HG23 0.01 0.02 0.02 -0.04 1.22 1.22 2dhiA17 ARG 45 H -0.08 0.27 -0.40 -0.55 8.46 7.70 2dhiA17 ARG 45 HA -0.41 -0.05 0.24 -0.75 4.34 3.36 2dhiA17 ARG 45 HB2 -0.25 0.24 -0.33 -0.04 1.90 1.52 2dhiA17 ARG 45 HB3 -0.50 -0.03 0.22 -0.04 1.80 1.44 2dhiA17 ARG 45 HG2 -1.28 -0.07 -0.02 -0.04 1.67 0.26 2dhiA17 ARG 45 HG3 -0.32 0.08 -0.06 -0.04 1.67 1.32 2dhiA17 ARG 45 HD2 -0.19 -0.02 -0.01 -0.04 3.22 2.97 2dhiA17 ARG 45 HD3 0.08 -0.02 -0.05 -0.04 3.22 3.18 2dhiA17 GLN 46 H 0.03 -0.12 -0.25 -0.55 8.47 7.59 2dhiA17 GLN 46 HA 0.05 0.28 0.77 -0.75 4.36 4.71 2dhiA17 GLN 46 HB2 0.04 -0.11 -0.01 -0.04 2.15 2.02 2dhiA17 GLN 46 HB3 0.04 0.03 -0.00 -0.04 2.02 2.04 2dhiA17 GLN 46 HG2 -0.01 0.22 -0.31 -0.04 2.40 2.26 2dhiA17 GLN 46 HG3 0.01 -0.05 -0.06 -0.04 2.39 2.24 2dhiA17 GLN 46 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2dhiA17 GLN 46 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 2dhiA17 SER 47 H 0.14 -0.12 0.02 -0.55 8.46 7.95 2dhiA17 SER 47 HA 0.07 0.27 0.90 -0.75 4.49 4.98 2dhiA17 SER 47 HB2 0.06 -0.01 0.02 -0.04 3.95 3.99 2dhiA17 SER 47 HB3 0.08 -0.14 0.20 -0.04 3.93 4.03 2dhiA17 ILE 48 H 0.05 0.27 -0.01 -0.55 8.25 8.00 2dhiA17 ILE 48 HA -0.33 0.09 0.52 -0.75 4.18 3.71 2dhiA17 ILE 48 HB -0.09 -0.00 0.12 -0.04 1.89 1.88 2dhiA17 ILE 48 HG12 -0.06 0.04 -0.10 -0.04 1.49 1.33 2dhiA17 ILE 48 HG13 0.15 -0.03 -0.12 -0.04 1.21 1.16 2dhiA17 ILE 48 HG23 -0.35 0.01 -0.17 -0.04 0.93 0.38 2dhiA17 ILE 48 HD13 0.04 0.00 -0.03 -0.04 0.88 0.85 2dhiA17 GLU 49 H -0.22 0.19 0.39 -0.55 8.60 8.42 2dhiA17 GLU 49 HA -0.08 -0.01 0.29 -0.75 4.29 3.74 2dhiA17 GLU 49 HB2 -0.20 0.07 -0.12 -0.04 2.09 1.80 2dhiA17 GLU 49 HB3 -0.02 -0.01 -0.11 -0.04 1.99 1.81 2dhiA17 GLU 49 HG2 0.02 -0.07 -0.15 -0.04 2.34 2.10 2dhiA17 GLU 49 HG3 0.06 0.11 -0.24 -0.04 2.34 2.22 2dhiA17 ASP 50 H -0.76 0.30 0.04 -0.55 8.40 7.43 2dhiA17 ASP 50 HA -0.27 0.15 0.39 -0.75 4.63 4.14 2dhiA17 ASP 50 HB2 -0.12 0.09 -0.35 -0.04 2.71 2.28 2dhiA17 ASP 50 HB3 -0.27 -0.04 -0.13 -0.04 2.70 2.22 2dhiA17 LYS 51 H -0.21 0.25 0.17 -0.55 8.42 8.07 2dhiA17 LYS 51 HA -0.29 0.22 0.97 -0.75 4.32 4.46 2dhiA17 LYS 51 HB2 -0.28 0.05 -0.06 -0.04 1.87 1.54 2dhiA17 LYS 51 HB3 -0.19 -0.03 0.03 -0.04 1.79 1.56 2dhiA17 LYS 51 HG2 -0.13 -0.03 -0.41 -0.04 1.46 0.85 2dhiA17 LYS 51 HG3 -0.26 0.05 -0.07 -0.04 1.46 1.14 2dhiA17 LYS 51 HD2 -0.22 0.00 -0.07 -0.04 1.69 1.36 2dhiA17 LYS 51 HD3 -0.31 -0.03 -0.11 -0.04 1.68 1.19 2dhiA17 LYS 51 HE2 -0.58 -0.01 -0.12 -0.04 2.99 2.24 2dhiA17 LYS 51 HE3 -0.32 0.02 -0.08 -0.04 2.99 2.57 2dhiA17 VAL 52 H 0.00 0.76 0.33 -0.55 8.24 8.79 2dhiA17 VAL 52 HA 0.04 0.07 0.72 -0.75 4.13 4.20 2dhiA17 VAL 52 HB 0.16 -0.03 -0.05 -0.04 2.12 2.15 2dhiA17 VAL 52 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.87 2dhiA17 VAL 52 HG23 0.07 -0.01 -0.17 -0.04 0.95 0.79 2dhiA17 HIS 53 H 0.11 0.14 0.16 -0.55 8.41 8.26 2dhiA17 HIS 53 HA -0.10 0.08 0.66 -0.75 4.63 4.51 2dhiA17 HIS 53 HB2 -0.11 0.07 0.08 -0.04 3.26 3.26 2dhiA17 HIS 53 HB3 -0.11 -0.27 0.01 -0.04 3.20 2.78 2dhiA17 HIS 53 HD2 -0.25 0.11 -0.53 -0.04 6.97 6.25 2dhiA17 HIS 53 HE1 -0.25 0.08 -0.02 -0.04 7.75 7.52 2dhiA17 MET 54 H -0.04 0.22 0.05 -0.55 8.47 8.15 2dhiA17 MET 54 HA -0.02 0.14 0.88 -0.75 4.52 4.77 2dhiA17 MET 54 HB2 0.01 0.10 0.18 -0.04 2.15 2.39 2dhiA17 MET 54 HB3 -0.03 0.12 -0.05 -0.04 2.03 2.03 2dhiA17 MET 54 HG2 0.06 -0.03 -0.09 -0.04 2.63 2.54 2dhiA17 MET 54 HG3 0.07 0.02 0.00 -0.04 2.56 2.60 2dhiA17 MET 54 HE3 0.00 0.03 -0.14 -0.04 2.10 1.96 2dhiA17 PRO 55 HA -0.12 0.18 0.41 -0.51 4.44 4.40 2dhiA17 PRO 55 HB2 -0.17 0.01 0.14 -0.04 2.28 2.22 2dhiA17 PRO 55 HB3 -0.11 0.28 0.29 -0.04 2.02 2.45 2dhiA17 PRO 55 HG2 -0.61 -0.08 0.02 -0.04 2.03 1.32 2dhiA17 PRO 55 HG3 -0.16 0.29 0.11 -0.04 2.03 2.23 2dhiA17 PRO 55 HD2 -0.50 -0.32 0.20 -0.04 3.68 3.02 2dhiA17 PRO 55 HD3 -0.12 0.21 0.05 -0.04 3.65 3.75 2dhiA17 VAL 56 H -0.35 -0.27 -0.99 -0.55 8.24 6.09 2dhiA17 VAL 56 HA -0.10 0.28 0.85 -0.75 4.13 4.41 2dhiA17 VAL 56 HB -0.14 -0.20 -0.03 -0.04 2.12 1.71 2dhiA17 VAL 56 HG13 0.06 -0.00 -0.19 -0.04 0.97 0.80 2dhiA17 VAL 56 HG23 -0.13 0.05 -0.11 -0.04 0.95 0.72 2dhiA17 ASP 57 H -0.05 -0.17 -0.32 -0.55 8.40 7.31 2dhiA17 ASP 57 HA -0.00 0.11 0.67 -0.75 4.63 4.65 2dhiA17 ASP 57 HB2 0.06 -0.29 0.15 -0.04 2.71 2.59 2dhiA17 ASP 57 HB3 0.02 0.35 0.11 -0.04 2.70 3.14 2dhiA17 CYS 58 H -0.03 0.10 0.03 -0.55 8.50 8.05 2dhiA17 CYS 58 HA -0.02 0.14 0.64 -0.75 4.58 4.58 2dhiA17 CYS 58 HB2 -0.02 -0.08 0.09 -0.04 2.97 2.92 2dhiA17 CYS 58 HB3 -0.03 0.07 0.24 -0.04 2.97 3.20 2dhiA17 ILE 59 H -0.02 0.49 0.39 -0.55 8.25 8.55 2dhiA17 ILE 59 HA -0.03 0.19 0.64 -0.75 4.18 4.23 2dhiA17 ILE 59 HB -0.02 -0.05 -0.04 -0.04 1.89 1.75 2dhiA17 ILE 59 HG12 -0.02 -0.01 -0.18 -0.04 1.49 1.24 2dhiA17 ILE 59 HG13 -0.02 0.02 -0.07 -0.04 1.21 1.10 2dhiA17 ILE 59 HG23 -0.02 -0.00 -0.10 -0.04 0.93 0.77 2dhiA17 ILE 59 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.65 2dhiA17 ASN 60 H -0.02 0.36 0.18 -0.55 8.53 8.51 2dhiA17 ASN 60 HA -0.01 0.19 0.60 -0.75 4.76 4.78 2dhiA17 ASN 60 HB2 -0.01 0.04 -0.29 -0.04 2.88 2.58 2dhiA17 ASN 60 HB3 -0.01 -0.08 -0.10 -0.04 2.79 2.56 2dhiA17 ASN 60 HD21 -0.01 -0.07 -0.24 -0.04 7.03 6.67 2dhiA17 ASN 60 HD22 -0.01 0.05 -0.04 -0.04 7.74 7.70 2dhiA17 ILE 61 H -0.01 0.24 0.13 -0.55 8.25 8.06 2dhiA17 ILE 61 HA -0.03 0.13 1.04 -0.75 4.18 4.57 2dhiA17 ILE 61 HB -0.02 -0.01 0.04 -0.04 1.89 1.86 2dhiA17 ILE 61 HG12 -0.02 0.03 -0.16 -0.04 1.49 1.30 2dhiA17 ILE 61 HG13 -0.02 -0.10 -0.63 -0.04 1.21 0.42 2dhiA17 ILE 61 HG23 -0.04 0.01 -0.08 -0.04 0.93 0.78 2dhiA17 ILE 61 HD13 0.00 0.01 -0.22 -0.04 0.88 0.63 2dhiA17 ARG 62 H -0.03 0.62 0.29 -0.55 8.46 8.79 2dhiA17 ARG 62 HA -0.02 0.20 0.91 -0.75 4.34 4.68 2dhiA17 ARG 62 HB2 -0.01 -0.08 -0.11 -0.04 1.90 1.65 2dhiA17 ARG 62 HB3 -0.01 -0.02 -0.39 -0.04 1.80 1.35 2dhiA17 ARG 62 HG2 -0.00 0.10 -0.25 -0.04 1.67 1.47 2dhiA17 ARG 62 HG3 -0.01 -0.14 -0.55 -0.04 1.67 0.93 2dhiA17 ARG 62 HD2 -0.01 -0.01 -0.20 -0.04 3.22 2.95 2dhiA17 ARG 62 HD3 -0.01 -0.13 -0.19 -0.04 3.22 2.85 2dhiA17 THR 63 H -0.02 0.22 0.13 -0.55 8.28 8.07 2dhiA17 THR 63 HA -0.05 0.20 0.76 -0.75 4.39 4.55 2dhiA17 THR 63 HB -0.07 0.08 0.05 -0.04 4.32 4.35 2dhiA17 THR 63 HG23 -0.07 0.00 -0.11 -0.04 1.22 1.00 2dhiA17 GLY 64 H -0.08 0.53 0.12 -0.55 8.43 8.45 2dhiA17 GLY 64 HA2 -0.17 0.27 0.25 -0.51 4.01 3.85 2dhiA17 GLY 64 HA3 -0.10 -0.05 0.47 -0.51 4.01 3.82 2dhiA17 HIS 65 H -0.03 0.10 0.21 -0.55 8.41 8.14 2dhiA17 HIS 65 HA 0.00 0.20 0.50 -0.75 4.63 4.58 2dhiA17 HIS 65 HB2 -0.00 -0.03 0.08 -0.04 3.26 3.27 2dhiA17 HIS 65 HB3 0.00 0.08 0.04 -0.04 3.20 3.28 2dhiA17 HIS 65 HD2 -0.01 -0.01 0.04 -0.04 6.97 6.95 2dhiA17 HIS 65 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.71 2dhiA17 GLU 66 H 0.05 0.14 -0.05 -0.55 8.60 8.19 2dhiA17 GLU 66 HA 0.04 0.04 0.33 -0.75 4.29 3.95 2dhiA17 GLU 66 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 2dhiA17 GLU 66 HB3 0.01 -0.01 0.00 -0.04 1.99 1.95 2dhiA17 GLU 66 HG2 0.03 -0.06 0.11 -0.04 2.34 2.39 2dhiA17 GLU 66 HG3 0.01 -0.01 0.10 -0.04 2.34 2.40 2dhiA17 CYS 67 H 0.01 -0.00 -0.80 -0.55 8.50 7.15 2dhiA17 CYS 67 HA 0.01 -0.06 0.14 -0.75 4.58 3.91 2dhiA17 CYS 67 HB2 0.02 0.20 -0.23 -0.04 2.97 2.92 2dhiA17 CYS 67 HB3 0.02 -0.15 -0.08 -0.04 2.97 2.72 2dhiA17 ARG 68 H 0.01 -0.04 -0.01 -0.55 8.46 7.88 2dhiA17 ARG 68 HA 0.01 0.13 0.28 -0.75 4.34 4.00 2dhiA17 ARG 68 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 2dhiA17 ARG 68 HB3 0.01 -0.03 -0.06 -0.04 1.80 1.68 2dhiA17 ARG 68 HG2 -0.00 0.04 -0.01 -0.04 1.67 1.65 2dhiA17 ARG 68 HG3 0.01 -0.05 0.10 -0.04 1.67 1.69 2dhiA17 ARG 68 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.17 2dhiA17 ARG 68 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2dhiA17 ASP 69 H 0.02 0.09 0.05 -0.55 8.40 8.01 2dhiA17 ASP 69 HA 0.04 0.24 0.54 -0.75 4.63 4.70 2dhiA17 ASP 69 HB2 0.02 -0.03 0.11 -0.04 2.71 2.77 2dhiA17 ASP 69 HB3 0.02 -0.03 0.14 -0.04 2.70 2.78 2dhiA17 ILE 70 H 0.05 0.17 -1.13 -0.55 8.25 6.80 2dhiA17 ILE 70 HA 0.06 0.10 0.39 -0.75 4.18 3.97 2dhiA17 ILE 70 HB 0.11 -0.02 0.03 -0.04 1.89 1.97 2dhiA17 ILE 70 HG12 0.11 0.10 -0.31 -0.04 1.49 1.35 2dhiA17 ILE 70 HG13 0.22 0.06 -0.52 -0.04 1.21 0.93 2dhiA17 ILE 70 HG23 0.02 -0.03 -0.17 -0.04 0.93 0.71 2dhiA17 ILE 70 HD13 0.32 -0.02 -0.16 -0.04 0.88 0.97 2dhiA17 GLN 71 H 0.21 0.15 0.06 -0.55 8.47 8.35 2dhiA17 GLN 71 HA 0.09 0.20 0.74 -0.75 4.36 4.63 2dhiA17 GLN 71 HB2 0.09 0.06 -0.01 -0.04 2.15 2.25 2dhiA17 GLN 71 HB3 0.08 0.06 -0.17 -0.04 2.02 1.95 2dhiA17 GLN 71 HG2 0.13 -0.07 -0.01 -0.04 2.40 2.41 2dhiA17 GLN 71 HG3 0.22 0.01 -0.08 -0.04 2.39 2.50 2dhiA17 GLN 71 HE21 0.06 0.00 -0.04 -0.04 6.97 6.95 2dhiA17 GLN 71 HE22 0.05 -0.02 -0.03 -0.04 7.69 7.65 2dhiA17 PRO 72 HA -0.33 0.04 0.37 -0.51 4.44 4.01 2dhiA17 PRO 72 HB2 -0.17 0.24 -0.11 -0.04 2.28 2.19 2dhiA17 PRO 72 HB3 -0.18 -0.03 0.06 -0.04 2.02 1.83 2dhiA17 PRO 72 HG2 -0.05 0.01 -0.06 -0.04 2.03 1.89 2dhiA17 PRO 72 HG3 -0.08 -0.08 -0.10 -0.04 2.03 1.73 2dhiA17 PRO 72 HD2 0.03 0.08 0.16 -0.04 3.68 3.90 2dhiA17 PRO 72 HD3 -0.01 0.14 0.06 -0.04 3.65 3.80 2dhiA17 PRO 73 HA -0.06 0.02 0.45 -0.51 4.44 4.34 2dhiA17 PRO 73 HB2 -0.17 0.10 -0.02 -0.04 2.28 2.14 2dhiA17 PRO 73 HB3 -0.40 -0.02 0.09 -0.04 2.02 1.65 2dhiA17 PRO 73 HG2 -0.35 0.02 0.06 -0.04 2.03 1.72 2dhiA17 PRO 73 HG3 -0.71 -0.01 0.01 -0.04 2.03 1.29 2dhiA17 PRO 73 HD2 -0.57 0.13 0.13 -0.04 3.68 3.34 2dhiA17 PRO 73 HD3 -1.65 0.11 0.12 -0.04 3.65 2.19 2dhiA17 ASP 74 H 0.00 0.10 0.18 -0.55 8.40 8.13 2dhiA17 ASP 74 HA -0.02 0.03 0.36 -0.75 4.63 4.24 2dhiA17 ASP 74 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 2dhiA17 ASP 74 HB3 -0.00 0.01 0.03 -0.04 2.70 2.70 2dhiA17 GLY 75 H -0.03 0.12 0.13 -0.55 8.43 8.10 2dhiA17 GLY 75 HA2 -0.02 -0.05 0.38 -0.51 4.01 3.80 2dhiA17 GLY 75 HA3 -0.03 0.17 0.80 -0.51 4.01 4.44 2dhiA17 LYS 76 H -0.09 0.71 -0.25 -0.55 8.42 8.24 2dhiA17 LYS 76 HA -0.07 0.10 0.84 -0.75 4.32 4.44 2dhiA17 LYS 76 HB2 -0.20 0.09 0.08 -0.04 1.87 1.79 2dhiA17 LYS 76 HB3 -0.15 -0.02 0.02 -0.04 1.79 1.60 2dhiA17 LYS 76 HG2 -0.09 -0.06 -0.17 -0.04 1.46 1.10 2dhiA17 LYS 76 HG3 -0.17 -0.07 -0.04 -0.04 1.46 1.15 2dhiA17 LYS 76 HD2 -0.09 0.13 0.09 -0.04 1.69 1.78 2dhiA17 LYS 76 HD3 -0.06 -0.03 0.08 -0.04 1.68 1.63 2dhiA17 LYS 76 HE2 -0.06 -0.06 -0.03 -0.04 2.99 2.79 2dhiA17 LYS 76 HE3 -0.02 -0.07 0.13 -0.04 2.99 2.98 2dhiA17 PRO 77 HA -0.05 0.14 0.36 -0.51 4.44 4.38 2dhiA17 PRO 77 HB2 -0.05 -0.27 0.18 -0.04 2.28 2.09 2dhiA17 PRO 77 HB3 -0.03 0.11 0.15 -0.04 2.02 2.20 2dhiA17 PRO 77 HG2 -0.06 -0.10 -0.05 -0.04 2.03 1.78 2dhiA17 PRO 77 HG3 -0.04 0.01 0.11 -0.04 2.03 2.06 2dhiA17 PRO 77 HD2 -0.07 0.20 0.21 -0.04 3.68 3.98 2dhiA17 PRO 77 HD3 -0.05 0.23 0.25 -0.04 3.65 4.04 2dhiA17 ARG 78 H -0.07 0.07 0.18 -0.55 8.46 8.08 2dhiA17 ARG 78 HA -0.16 0.33 0.80 -0.75 4.34 4.56 2dhiA17 ARG 78 HB2 -0.16 0.12 0.02 -0.04 1.90 1.85 2dhiA17 ARG 78 HB3 -0.18 -0.07 0.13 -0.04 1.80 1.65 2dhiA17 ARG 78 HG2 -1.52 -0.01 -0.12 -0.04 1.67 -0.01 2dhiA17 ARG 78 HG3 -0.44 -0.15 -0.32 -0.04 1.67 0.72 2dhiA17 ARG 78 HD2 -0.45 0.11 -0.32 -0.04 3.22 2.52 2dhiA17 ARG 78 HD3 -0.21 0.03 -0.07 -0.04 3.22 2.93 2dhiA17 ASP 79 H -0.09 0.07 0.15 -0.55 8.40 7.99 2dhiA17 ASP 79 HA -0.09 0.09 0.43 -0.75 4.63 4.30 2dhiA17 ASP 79 HB2 -0.03 0.01 0.17 -0.04 2.71 2.82 2dhiA17 ASP 79 HB3 -0.04 -0.03 0.03 -0.04 2.70 2.61 2dhiA17 CYS 80 H -0.10 0.01 -1.05 -0.55 8.50 6.81 2dhiA17 CYS 80 HA -0.06 0.08 0.47 -0.75 4.58 4.31 2dhiA17 CYS 80 HB2 -0.07 0.14 -0.20 -0.04 2.97 2.80 2dhiA17 CYS 80 HB3 -0.06 -0.21 -0.20 -0.04 2.97 2.46 2dhiA17 LEU 81 H -0.12 0.38 -0.38 -0.55 8.37 7.70 2dhiA17 LEU 81 HA -0.16 0.12 0.85 -0.75 4.35 4.41 2dhiA17 LEU 81 HB2 -0.12 0.10 0.23 -0.04 1.64 1.81 2dhiA17 LEU 81 HB3 -0.05 0.02 -0.02 -0.04 1.64 1.55 2dhiA17 LEU 81 HG -0.17 0.01 0.05 -0.04 1.64 1.49 2dhiA17 LEU 81 HD13 -0.03 0.01 -0.14 -0.04 0.93 0.72 2dhiA17 LEU 81 HD23 -0.32 0.02 -0.04 -0.04 0.89 0.51 2dhiA17 LEU 82 H -0.05 0.81 0.35 -0.55 8.37 8.93 2dhiA17 LEU 82 HA -0.07 0.16 0.96 -0.75 4.35 4.66 2dhiA17 LEU 82 HB2 -0.10 -0.05 -0.29 -0.04 1.64 1.16 2dhiA17 LEU 82 HB3 -0.17 -0.07 -0.15 -0.04 1.64 1.21 2dhiA17 LEU 82 HG -0.11 0.08 -0.09 -0.04 1.64 1.48 2dhiA17 LEU 82 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.79 2dhiA17 LEU 82 HD23 -0.27 -0.02 -0.20 -0.04 0.89 0.36 2dhiA17 GLN 83 H -0.05 0.72 0.32 -0.55 8.47 8.92 2dhiA17 GLN 83 HA -0.04 0.29 1.08 -0.75 4.36 4.93 2dhiA17 GLN 83 HB2 0.00 -0.02 -0.19 -0.04 2.15 1.90 2dhiA17 GLN 83 HB3 -0.02 -0.07 -0.03 -0.04 2.02 1.86 2dhiA17 GLN 83 HG2 -0.02 -0.01 -0.18 -0.04 2.40 2.15 2dhiA17 GLN 83 HG3 -0.00 0.06 -0.07 -0.04 2.39 2.33 2dhiA17 GLN 83 HE21 0.04 0.09 -0.10 -0.04 6.97 6.96 2dhiA17 GLN 83 HE22 0.02 -0.04 -0.05 -0.04 7.69 7.58 2dhiA17 ILE 84 H -0.07 0.59 0.26 -0.55 8.25 8.49 2dhiA17 ILE 84 HA -0.05 0.20 1.07 -0.75 4.18 4.64 2dhiA17 ILE 84 HB -0.08 -0.06 0.15 -0.04 1.89 1.87 2dhiA17 ILE 84 HG12 -0.16 -0.06 -0.24 -0.04 1.49 1.00 2dhiA17 ILE 84 HG13 -0.18 -0.00 -0.11 -0.04 1.21 0.88 2dhiA17 ILE 84 HG23 -0.04 0.03 -0.14 -0.04 0.93 0.73 2dhiA17 ILE 84 HD13 -0.11 0.02 -0.13 -0.04 0.88 0.62 2dhiA17 VAL 85 H -0.03 0.41 0.18 -0.55 8.24 8.25 2dhiA17 VAL 85 HA -0.02 0.04 0.63 -0.75 4.13 4.03 2dhiA17 VAL 85 HB -0.02 -0.06 0.15 -0.04 2.12 2.15 2dhiA17 VAL 85 HG13 -0.01 0.05 -0.12 -0.04 0.97 0.84 2dhiA17 VAL 85 HG23 -0.02 -0.02 -0.19 -0.04 0.95 0.68 2dhiA17 CYS 86 H -0.02 0.55 0.52 -0.55 8.50 9.00 2dhiA17 CYS 86 HA -0.01 0.20 0.98 -0.75 4.58 4.99 2dhiA17 CYS 86 HB2 -0.01 -0.01 -0.14 -0.04 2.97 2.76 2dhiA17 CYS 86 HB3 -0.00 -0.01 -0.02 -0.04 2.97 2.90 2dhiA17 ARG 87 H -0.01 0.53 0.29 -0.55 8.46 8.72 2dhiA17 ARG 87 HA -0.01 0.01 0.40 -0.75 4.34 3.99 2dhiA17 ARG 87 HB2 -0.01 0.01 0.11 -0.04 1.90 1.97 2dhiA17 ARG 87 HB3 -0.01 -0.14 0.21 -0.04 1.80 1.82 2dhiA17 ARG 87 HG2 -0.01 -0.05 0.06 -0.04 1.67 1.63 2dhiA17 ARG 87 HG3 -0.01 0.17 0.14 -0.04 1.67 1.93 2dhiA17 ARG 87 HD2 -0.01 0.11 0.25 -0.04 3.22 3.52 2dhiA17 ARG 87 HD3 -0.01 -0.14 0.08 -0.04 3.22 3.11 2dhiA17 ASP 88 H -0.01 0.14 0.18 -0.55 8.40 8.16 2dhiA17 ASP 88 HA -0.01 0.02 0.34 -0.75 4.63 4.23 2dhiA17 ASP 88 HB2 -0.01 0.21 -0.12 -0.04 2.71 2.75 2dhiA17 ASP 88 HB3 -0.01 0.00 0.19 -0.04 2.70 2.84 2dhiA17 GLY 89 H -0.01 0.01 -0.19 -0.55 8.43 7.70 2dhiA17 GLY 89 HA2 -0.01 0.00 0.25 -0.51 4.01 3.74 2dhiA17 GLY 89 HA3 -0.01 -0.00 0.34 -0.51 4.01 3.83 2dhiA17 LYS 90 H -0.01 0.46 -0.44 -0.55 8.42 7.87 2dhiA17 LYS 90 HA -0.02 0.11 0.92 -0.75 4.32 4.58 2dhiA17 LYS 90 HB2 -0.01 0.09 -0.07 -0.04 1.87 1.85 2dhiA17 LYS 90 HB3 -0.01 -0.05 -0.07 -0.04 1.79 1.61 2dhiA17 LYS 90 HG2 -0.01 -0.02 0.11 -0.04 1.46 1.49 2dhiA17 LYS 90 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 2dhiA17 LYS 90 HD2 -0.01 0.02 -0.32 -0.04 1.69 1.34 2dhiA17 LYS 90 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 2dhiA17 LYS 90 HE2 0.00 0.03 -0.10 -0.04 2.99 2.88 2dhiA17 LYS 90 HE3 0.01 -0.05 -0.17 -0.04 2.99 2.73 2dhiA17 THR 91 H -0.02 0.24 0.21 -0.55 8.28 8.16 2dhiA17 THR 91 HA -0.02 0.19 0.94 -0.75 4.39 4.74 2dhiA17 THR 91 HB -0.03 -0.00 -0.06 -0.04 4.32 4.19 2dhiA17 THR 91 HG23 -0.03 -0.02 -0.21 -0.04 1.22 0.92 2dhiA17 ILE 92 H -0.04 0.44 0.20 -0.55 8.25 8.29 2dhiA17 ILE 92 HA -0.06 0.19 0.99 -0.75 4.18 4.55 2dhiA17 ILE 92 HB -0.07 -0.02 0.14 -0.04 1.89 1.89 2dhiA17 ILE 92 HG12 -0.02 0.02 -0.09 -0.04 1.49 1.36 2dhiA17 ILE 92 HG13 -0.02 -0.03 -0.49 -0.04 1.21 0.63 2dhiA17 ILE 92 HG23 -0.10 -0.00 -0.23 -0.04 0.93 0.55 2dhiA17 ILE 92 HD13 -0.00 0.00 -0.13 -0.04 0.88 0.72 2dhiA17 SER 93 H -0.09 0.24 0.15 -0.55 8.46 8.21 2dhiA17 SER 93 HA 0.02 0.09 0.75 -0.75 4.49 4.60 2dhiA17 SER 93 HB2 -0.38 -0.12 0.19 -0.04 3.95 3.60 2dhiA17 SER 93 HB3 -0.08 0.06 0.02 -0.04 3.93 3.89 2dhiA17 LEU 94 H 0.10 0.67 0.52 -0.55 8.37 9.12 2dhiA17 LEU 94 HA 0.23 0.42 1.06 -0.75 4.35 5.31 2dhiA17 LEU 94 HB2 -0.21 -0.01 -0.07 -0.04 1.64 1.30 2dhiA17 LEU 94 HB3 -0.37 -0.06 -0.01 -0.04 1.64 1.16 2dhiA17 LEU 94 HG -0.17 -0.00 -0.52 -0.04 1.64 0.90 2dhiA17 LEU 94 HD13 -0.63 -0.02 -0.20 -0.04 0.93 0.03 2dhiA17 LEU 94 HD23 -0.21 0.06 -0.17 -0.04 0.89 0.52 2dhiA17 CYS 95 H 0.05 0.39 0.27 -0.55 8.50 8.66 2dhiA17 CYS 95 HA -0.19 0.11 0.98 -0.75 4.58 4.73 2dhiA17 CYS 95 HB2 -1.14 0.03 -0.15 -0.04 2.97 1.67 2dhiA17 CYS 95 HB3 -0.40 -0.12 0.06 -0.04 2.97 2.46 2dhiA17 ALA 96 H -0.11 0.77 0.26 -0.55 8.40 8.78 2dhiA17 ALA 96 HA 0.04 0.15 0.80 -0.75 4.34 4.59 2dhiA17 ALA 96 HB3 0.06 -0.02 -0.05 -0.04 1.41 1.35 2dhiA17 GLU 97 H 0.11 0.17 0.18 -0.55 8.60 8.52 2dhiA17 GLU 97 HA 0.02 0.11 0.38 -0.75 4.29 4.05 2dhiA17 GLU 97 HB2 0.11 0.07 0.16 -0.04 2.09 2.39 2dhiA17 GLU 97 HB3 0.09 -0.12 0.20 -0.04 1.99 2.12 2dhiA17 GLU 97 HG2 0.04 -0.04 -0.24 -0.04 2.34 2.06 2dhiA17 GLU 97 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 2dhiA17 SER 98 H 0.04 0.04 -0.00 -0.55 8.46 7.99 2dhiA17 SER 98 HA -0.01 0.31 0.78 -0.75 4.49 4.81 2dhiA17 SER 98 HB2 0.01 -0.03 0.13 -0.04 3.95 4.01 2dhiA17 SER 98 HB3 0.01 0.18 -0.11 -0.04 3.93 3.97 2dhiA17 THR 99 H -0.01 0.25 0.11 -0.55 8.28 8.07 2dhiA17 THR 99 HA -0.02 0.15 0.19 -0.75 4.39 3.95 2dhiA17 THR 99 HB 0.00 0.01 0.04 -0.04 4.32 4.33 2dhiA17 THR 99 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.13 2dhiA17 ASP 100 H 0.01 0.08 -0.27 -0.55 8.40 7.68 2dhiA17 ASP 100 HA 0.03 0.10 0.36 -0.75 4.63 4.37 2dhiA17 ASP 100 HB2 0.03 -0.06 0.04 -0.04 2.71 2.67 2dhiA17 ASP 100 HB3 0.03 0.08 -0.04 -0.04 2.70 2.73 2dhiA17 ASP 101 H 0.04 0.10 -0.24 -0.55 8.40 7.75 2dhiA17 ASP 101 HA 0.03 0.08 0.42 -0.75 4.63 4.40 2dhiA17 ASP 101 HB2 0.08 -0.08 0.21 -0.04 2.71 2.88 2dhiA17 ASP 101 HB3 0.18 0.04 0.03 -0.04 2.70 2.91 2dhiA17 CYS 102 H 0.04 0.45 -0.15 -0.55 8.50 8.29 2dhiA17 CYS 102 HA 0.09 0.00 0.30 -0.75 4.58 4.21 2dhiA17 CYS 102 HB2 -0.02 -0.07 0.01 -0.04 2.97 2.85 2dhiA17 CYS 102 HB3 -0.04 0.12 0.15 -0.04 2.97 3.17 2dhiA17 LEU 103 H -0.03 0.60 -0.11 -0.55 8.37 8.28 2dhiA17 LEU 103 HA -0.38 0.02 0.36 -0.75 4.35 3.59 2dhiA17 LEU 103 HB2 0.02 0.11 0.16 -0.04 1.64 1.88 2dhiA17 LEU 103 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 2dhiA17 LEU 103 HG -0.07 0.04 0.03 -0.04 1.64 1.60 2dhiA17 LEU 103 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.89 2dhiA17 LEU 103 HD23 -0.18 -0.00 0.01 -0.04 0.89 0.67 2dhiA17 ALA 104 H 0.01 0.47 -0.23 -0.55 8.40 8.10 2dhiA17 ALA 104 HA 0.20 0.01 0.37 -0.75 4.34 4.17 2dhiA17 ALA 104 HB3 -0.10 0.03 0.09 -0.04 1.41 1.39 2dhiA17 TRP 105 H 0.06 0.56 -0.07 -0.55 7.97 7.98 2dhiA17 TRP 105 HA -0.04 -0.01 0.32 -0.75 4.62 4.14 2dhiA17 TRP 105 HB2 -0.11 0.12 0.10 -0.04 3.23 3.30 2dhiA17 TRP 105 HB3 -0.12 -0.01 -0.12 -0.04 3.23 2.93 2dhiA17 TRP 105 HD1 -0.07 -0.00 -0.14 -0.04 7.22 6.96 2dhiA17 TRP 105 HE1 -0.07 -0.02 -0.20 -0.04 10.20 9.88 2dhiA17 TRP 105 HE3 -0.07 -0.02 -0.03 -0.04 7.59 7.42 2dhiA17 TRP 105 HZ2 -0.23 -0.06 -0.14 -0.04 7.44 6.97 2dhiA17 TRP 105 HZ3 -0.03 -0.03 -0.06 -0.04 7.13 6.96 2dhiA17 TRP 105 HH2 -0.13 0.11 -0.13 -0.04 7.19 6.99 2dhiA17 LYS 106 H 0.03 0.64 -0.21 -0.55 8.42 8.32 2dhiA17 LYS 106 HA 0.00 -0.01 0.34 -0.75 4.32 3.89 2dhiA17 LYS 106 HB2 -0.12 -0.01 0.03 -0.04 1.87 1.72 2dhiA17 LYS 106 HB3 -0.36 0.12 0.16 -0.04 1.79 1.67 2dhiA17 LYS 106 HG2 -0.33 0.03 -0.26 -0.04 1.46 0.85 2dhiA17 LYS 106 HG3 -0.10 -0.05 -0.10 -0.04 1.46 1.18 2dhiA17 LYS 106 HD2 -0.12 -0.02 -0.10 -0.04 1.69 1.41 2dhiA17 LYS 106 HD3 -0.26 -0.02 -0.05 -0.04 1.68 1.31 2dhiA17 LYS 106 HE2 -0.09 -0.00 -0.06 -0.04 2.99 2.80 2dhiA17 LYS 106 HE3 -0.05 0.01 -0.08 -0.04 2.99 2.83 2dhiA17 PHE 107 H -0.25 0.72 -0.07 -0.55 8.34 8.19 2dhiA17 PHE 107 HA 0.02 -0.02 0.38 -0.75 4.62 4.24 2dhiA17 PHE 107 HB2 -0.01 0.14 0.18 -0.04 3.15 3.41 2dhiA17 PHE 107 HB3 -0.01 -0.05 0.01 -0.04 3.06 2.97 2dhiA17 PHE 107 HD2 -0.00 -0.04 -0.09 -0.04 7.28 7.11 2dhiA17 PHE 107 HE2 0.00 -0.05 -0.05 -0.04 7.38 7.24 2dhiA17 PHE 107 HZ 0.00 -0.04 -0.02 -0.04 7.32 7.23 2dhiA17 THR 108 H 0.14 0.56 -0.22 -0.55 8.28 8.21 2dhiA17 THR 108 HA 0.08 0.01 0.42 -0.75 4.39 4.15 2dhiA17 THR 108 HB 0.10 0.10 0.11 -0.04 4.32 4.59 2dhiA17 THR 108 HG23 0.06 -0.03 -0.11 -0.04 1.22 1.10 2dhiA17 LEU 109 H 0.15 0.71 -0.06 -0.55 8.37 8.62 2dhiA17 LEU 109 HA 0.11 -0.02 0.37 -0.75 4.35 4.06 2dhiA17 LEU 109 HB2 0.06 0.08 0.14 -0.04 1.64 1.88 2dhiA17 LEU 109 HB3 0.04 -0.04 -0.06 -0.04 1.64 1.54 2dhiA17 LEU 109 HG 0.26 0.15 0.02 -0.04 1.64 2.03 2dhiA17 LEU 109 HD13 -0.02 -0.04 -0.22 -0.04 0.93 0.61 2dhiA17 LEU 109 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 2dhiA17 GLN 110 H 0.07 0.73 -0.08 -0.55 8.47 8.65 2dhiA17 GLN 110 HA 0.03 -0.01 0.31 -0.75 4.36 3.94 2dhiA17 GLN 110 HB2 0.11 0.14 0.14 -0.04 2.15 2.50 2dhiA17 GLN 110 HB3 0.07 -0.04 -0.03 -0.04 2.02 1.98 2dhiA17 GLN 110 HG2 0.03 -0.04 0.02 -0.04 2.40 2.37 2dhiA17 GLN 110 HG3 0.03 0.12 -0.01 -0.04 2.39 2.49 2dhiA17 GLN 110 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 2dhiA17 GLN 110 HE22 0.05 -0.04 -0.02 -0.04 7.69 7.65 2dhiA17 ASP 111 H 0.08 0.39 -0.30 -0.55 8.40 8.02 2dhiA17 ASP 111 HA 0.04 -0.01 0.42 -0.75 4.63 4.33 2dhiA17 ASP 111 HB2 0.06 0.08 0.15 -0.04 2.71 2.95 2dhiA17 ASP 111 HB3 0.05 0.05 0.13 -0.04 2.70 2.89 2dhiA17 SER 112 H 0.06 0.52 -0.00 -0.55 8.46 8.50 2dhiA17 SER 112 HA 0.06 -0.03 0.29 -0.75 4.49 4.05 2dhiA17 SER 112 HB2 0.05 0.07 0.05 -0.04 3.95 4.08 2dhiA17 SER 112 HB3 0.08 -0.11 0.11 -0.04 3.93 3.97 2dhiA17 ARG 113 H 0.02 0.30 -0.87 -0.55 8.46 7.36 2dhiA17 ARG 113 HA -0.04 -0.08 0.36 -0.75 4.34 3.82 2dhiA17 ARG 113 HB2 0.00 0.16 0.22 -0.04 1.90 2.25 2dhiA17 ARG 113 HB3 -0.02 -0.08 0.06 -0.04 1.80 1.73 2dhiA17 ARG 113 HG2 -0.02 -0.04 -0.12 -0.04 1.67 1.46 2dhiA17 ARG 113 HG3 0.01 0.23 -0.01 -0.04 1.67 1.85 2dhiA17 ARG 113 HD2 0.00 -0.14 -0.13 -0.04 3.22 2.92 2dhiA17 ARG 113 HD3 0.01 0.10 0.13 -0.04 3.22 3.41 2dhiA17 THR 114 H 0.01 0.36 0.11 -0.55 8.28 8.21 2dhiA17 THR 114 HA 0.01 -0.09 0.31 -0.75 4.39 3.86 2dhiA17 THR 114 HB 0.02 0.03 0.01 -0.04 4.32 4.34 2dhiA17 THR 114 HG23 0.00 0.10 -0.24 -0.04 1.22 1.05 2dhiA17 SER 115 H -0.01 -0.04 -0.70 -0.55 8.46 7.17 2dhiA17 SER 115 HA -0.01 0.15 0.98 -0.75 4.49 4.85 2dhiA17 SER 115 HB2 -0.02 -0.04 0.04 -0.04 3.95 3.88 2dhiA17 SER 115 HB3 -0.04 0.16 0.12 -0.04 3.93 4.13 2dhiA17 GLY 116 H -0.01 0.31 0.20 -0.55 8.43 8.39 2dhiA17 GLY 116 HA2 -0.00 0.15 0.73 -0.51 4.01 4.38 2dhiA17 GLY 116 HA3 -0.00 -0.04 0.28 -0.51 4.01 3.73 2dhiA17 PRO 117 HA -0.00 0.10 0.45 -0.51 4.44 4.48 2dhiA17 PRO 117 HB2 -0.00 0.00 -0.01 -0.04 2.28 2.23 2dhiA17 PRO 117 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2dhiA17 PRO 117 HG2 0.00 -0.02 0.09 -0.04 2.03 2.06 2dhiA17 PRO 117 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 2dhiA17 PRO 117 HD2 -0.00 0.09 0.23 -0.04 3.68 3.96 2dhiA17 PRO 117 HD3 -0.00 0.17 0.19 -0.04 3.65 3.97 2dhiA17 SER 118 H 0.00 0.05 -0.13 -0.55 8.46 7.83 2dhiA17 SER 118 HA 0.00 0.04 0.50 -0.75 4.49 4.28 2dhiA17 SER 118 HB2 0.00 0.02 0.02 -0.04 3.95 3.95 2dhiA17 SER 118 HB3 0.00 -0.02 -0.09 -0.04 3.93 3.78 2dhiA17 SER 119 H 0.00 0.01 0.16 -0.55 8.46 8.09 2dhiA17 SER 119 HA 0.00 0.27 0.80 -0.75 4.49 4.82 2dhiA17 SER 119 HB2 0.00 -0.07 0.16 -0.04 3.95 4.00 2dhiA17 SER 119 HB3 0.00 0.00 0.01 -0.04 3.93 3.91 2dhiA17 GLY 120 H 0.00 0.02 0.06 -0.55 8.43 7.97 2dhiA17 GLY 120 HA2 0.00 0.02 0.16 -0.51 4.01 3.68 2dhiA17 GLY 120 HA3 0.01 0.29 0.59 -0.51 4.01 4.39