============================================================================= 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 -11.496 -5.316 -5.792 -99.200 -91.000 TRP 13 1.040 1.735 -7.534 -9.447 -99.200 -91.000 TRP6 13 1.020 1.557 -9.162 -7.749 -99.200 -91.000 TRP 24 1.040 11.358 -3.364 1.716 -99.200 -91.000 TRP6 24 1.020 9.640 -1.748 1.763 -99.200 -91.000 TRP 28 1.040 -3.643 -7.779 -7.016 -99.200 -91.000 TRP6 28 1.020 -2.551 -6.537 -8.699 -99.200 -91.000 PHE 29 1.000 -0.343 -3.417 -0.958 -99.200 -91.000 TRP 32 1.040 -12.342 -3.388 -1.464 -99.200 -91.000 TRP6 32 1.020 -14.229 -4.750 -1.078 -99.200 -91.000 HIS 36 0.900 -13.899 -0.995 4.685 -99.200 -91.000 TYR 39 0.840 -2.893 -5.853 2.721 -99.200 -91.000 TYR 40 0.840 -7.227 -10.209 -2.521 -99.200 -91.000 HIS 53 0.900 -12.566 2.230 5.807 -99.200 -91.000 HIS 65 0.900 14.328 11.782 1.413 -99.200 -91.000 TRP 105 1.040 -0.510 2.261 -5.483 -99.200 -91.000 TRP6 105 1.020 -2.675 1.432 -5.044 -99.200 -91.000 PHE 107 1.000 -0.549 12.895 -6.792 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhiA4 GLY 1 HA2 -0.04 -0.01 0.13 -0.51 4.01 3.58 2dhiA4 GLY 1 HA3 -0.04 -0.12 0.20 -0.51 4.01 3.54 2dhiA4 SER 2 H -0.04 0.03 0.08 -0.55 8.46 7.98 2dhiA4 SER 2 HA -0.07 0.23 0.86 -0.75 4.49 4.75 2dhiA4 SER 2 HB2 -0.03 -0.06 0.11 -0.04 3.95 3.94 2dhiA4 SER 2 HB3 -0.03 0.02 -0.03 -0.04 3.93 3.85 2dhiA4 SER 3 H -0.04 0.04 0.10 -0.55 8.46 8.02 2dhiA4 SER 3 HA -0.04 0.17 0.85 -0.75 4.49 4.72 2dhiA4 SER 3 HB2 -0.02 -0.03 0.12 -0.04 3.95 3.98 2dhiA4 SER 3 HB3 -0.02 0.05 -0.03 -0.04 3.93 3.89 2dhiA4 GLY 4 H -0.04 0.18 -0.15 -0.55 8.43 7.87 2dhiA4 GLY 4 HA2 -0.03 0.07 0.37 -0.51 4.01 3.91 2dhiA4 GLY 4 HA3 -0.04 0.07 0.34 -0.51 4.01 3.87 2dhiA4 SER 5 H -0.07 0.14 0.02 -0.55 8.46 8.00 2dhiA4 SER 5 HA -0.02 0.23 0.98 -0.75 4.49 4.92 2dhiA4 SER 5 HB2 -0.05 -0.01 0.12 -0.04 3.95 3.97 2dhiA4 SER 5 HB3 -0.02 0.01 -0.01 -0.04 3.93 3.87 2dhiA4 SER 6 H -0.12 0.19 0.16 -0.55 8.46 8.14 2dhiA4 SER 6 HA -0.09 0.13 0.65 -0.75 4.49 4.42 2dhiA4 SER 6 HB2 -0.12 -0.06 0.08 -0.04 3.95 3.82 2dhiA4 SER 6 HB3 -0.02 0.08 -0.19 -0.04 3.93 3.76 2dhiA4 GLY 7 H -0.20 0.16 0.20 -0.55 8.43 8.04 2dhiA4 GLY 7 HA2 -0.67 0.19 0.75 -0.51 4.01 3.77 2dhiA4 GLY 7 HA3 -0.27 0.17 0.28 -0.51 4.01 3.67 2dhiA4 PHE 8 H -0.55 0.19 0.12 -0.55 8.34 7.55 2dhiA4 PHE 8 HA -0.15 0.14 0.80 -0.75 4.62 4.66 2dhiA4 PHE 8 HB2 -0.05 -0.03 0.00 -0.04 3.15 3.03 2dhiA4 PHE 8 HB3 -0.02 0.05 -0.06 -0.04 3.06 2.99 2dhiA4 PHE 8 HD2 -0.46 0.02 -0.15 -0.04 7.28 6.64 2dhiA4 PHE 8 HE2 -0.75 -0.01 -0.09 -0.04 7.38 6.49 2dhiA4 PHE 8 HZ -0.11 0.00 -0.07 -0.04 7.32 7.10 2dhiA4 VAL 9 H 0.19 0.44 0.11 -0.55 8.24 8.43 2dhiA4 VAL 9 HA 0.05 0.04 0.32 -0.75 4.13 3.78 2dhiA4 VAL 9 HB 0.13 -0.13 0.09 -0.04 2.12 2.18 2dhiA4 VAL 9 HG13 0.03 -0.00 -0.10 -0.04 0.97 0.85 2dhiA4 VAL 9 HG23 0.13 0.05 -0.13 -0.04 0.95 0.96 2dhiA4 LYS 10 H 0.10 0.12 0.06 -0.55 8.42 8.15 2dhiA4 LYS 10 HA -0.08 0.21 0.76 -0.75 4.32 4.45 2dhiA4 LYS 10 HB2 -0.26 0.09 -0.15 -0.04 1.87 1.51 2dhiA4 LYS 10 HB3 -0.47 -0.06 -0.03 -0.04 1.79 1.19 2dhiA4 LYS 10 HG2 -0.79 -0.03 -0.36 -0.04 1.46 0.24 2dhiA4 LYS 10 HG3 -0.36 0.03 0.01 -0.04 1.46 1.10 2dhiA4 LYS 10 HD2 -0.53 0.02 -0.09 -0.04 1.69 1.05 2dhiA4 LYS 10 HD3 -1.15 -0.00 -0.15 -0.04 1.68 0.34 2dhiA4 LYS 10 HE2 -1.21 -0.03 -0.10 -0.04 2.99 1.60 2dhiA4 LYS 10 HE3 -2.26 -0.03 -0.18 -0.04 2.99 0.48 2dhiA4 SER 11 H -0.09 0.24 0.13 -0.55 8.46 8.20 2dhiA4 SER 11 HA -0.20 0.24 0.96 -0.75 4.49 4.74 2dhiA4 SER 11 HB2 -0.32 0.05 0.07 -0.04 3.95 3.71 2dhiA4 SER 11 HB3 -0.05 0.01 -0.06 -0.04 3.93 3.79 2dhiA4 GLY 12 H -0.62 0.40 0.24 -0.55 8.43 7.91 2dhiA4 GLY 12 HA2 0.13 0.12 0.59 -0.51 4.01 4.34 2dhiA4 GLY 12 HA3 0.13 0.01 0.31 -0.51 4.01 3.95 2dhiA4 TRP 13 H 0.56 0.12 0.19 -0.55 7.97 8.29 2dhiA4 TRP 13 HA 0.56 0.28 0.98 -0.75 4.62 5.68 2dhiA4 TRP 13 HB2 0.31 -0.06 0.19 -0.04 3.23 3.63 2dhiA4 TRP 13 HB3 0.27 0.03 0.01 -0.04 3.23 3.50 2dhiA4 TRP 13 HD1 0.28 -0.01 0.01 -0.04 7.22 7.46 2dhiA4 TRP 13 HE1 -0.18 0.00 -0.03 -0.04 10.20 9.95 2dhiA4 TRP 13 HE3 0.35 0.17 -0.03 -0.04 7.59 8.04 2dhiA4 TRP 13 HZ2 -0.24 -0.09 -0.02 -0.04 7.44 7.05 2dhiA4 TRP 13 HZ3 0.22 0.13 -0.41 -0.04 7.13 7.03 2dhiA4 TRP 13 HH2 0.02 -0.18 -0.04 -0.04 7.19 6.95 2dhiA4 LEU 14 H 0.62 0.65 0.40 -0.55 8.37 9.50 2dhiA4 LEU 14 HA 0.22 0.18 0.86 -0.75 4.35 4.86 2dhiA4 LEU 14 HB2 -0.22 -0.02 -0.06 -0.04 1.64 1.30 2dhiA4 LEU 14 HB3 -0.24 0.04 0.03 -0.04 1.64 1.43 2dhiA4 LEU 14 HG 0.13 -0.11 -0.75 -0.04 1.64 0.87 2dhiA4 LEU 14 HD13 -1.49 -0.01 -0.17 -0.04 0.93 -0.78 2dhiA4 LEU 14 HD23 0.17 0.01 -0.01 -0.04 0.89 1.02 2dhiA4 LEU 15 H 0.17 0.51 0.30 -0.55 8.37 8.80 2dhiA4 LEU 15 HA 0.32 0.26 0.72 -0.75 4.35 4.89 2dhiA4 LEU 15 HB2 0.31 -0.02 0.03 -0.04 1.64 1.92 2dhiA4 LEU 15 HB3 0.45 -0.06 -0.14 -0.04 1.64 1.85 2dhiA4 LEU 15 HG 0.15 -0.05 -0.10 -0.04 1.64 1.61 2dhiA4 LEU 15 HD13 -0.07 0.02 -0.10 -0.04 0.93 0.74 2dhiA4 LEU 15 HD23 0.15 0.01 -0.27 -0.04 0.89 0.73 2dhiA4 ARG 16 H 0.26 0.51 0.32 -0.55 8.46 9.00 2dhiA4 ARG 16 HA 0.06 0.39 1.05 -0.75 4.34 5.08 2dhiA4 ARG 16 HB2 0.21 -0.01 -0.17 -0.04 1.90 1.89 2dhiA4 ARG 16 HB3 0.05 -0.02 0.06 -0.04 1.80 1.85 2dhiA4 ARG 16 HG2 -0.10 0.09 -0.26 -0.04 1.67 1.36 2dhiA4 ARG 16 HG3 -0.07 0.02 -0.01 -0.04 1.67 1.57 2dhiA4 ARG 16 HD2 -0.14 -0.02 -0.10 -0.04 3.22 2.92 2dhiA4 ARG 16 HD3 -0.18 -0.03 -0.13 -0.04 3.22 2.84 2dhiA4 GLN 17 H -0.61 0.54 0.27 -0.55 8.47 8.12 2dhiA4 GLN 17 HA -0.75 0.17 0.56 -0.75 4.36 3.58 2dhiA4 GLN 17 HB2 -1.89 -0.00 0.05 -0.04 2.15 0.27 2dhiA4 GLN 17 HB3 -0.62 -0.08 0.16 -0.04 2.02 1.45 2dhiA4 GLN 17 HG2 -0.41 0.21 -0.12 -0.04 2.40 2.04 2dhiA4 GLN 17 HG3 -0.82 -0.05 -0.14 -0.04 2.39 1.34 2dhiA4 GLN 17 HE21 -0.32 0.02 -0.09 -0.04 6.97 6.55 2dhiA4 GLN 17 HE22 -0.03 -0.04 -0.03 -0.04 7.69 7.54 2dhiA4 SER 18 H -0.25 0.47 0.34 -0.55 8.46 8.47 2dhiA4 SER 18 HA -0.11 0.21 0.73 -0.75 4.49 4.57 2dhiA4 SER 18 HB2 -0.07 0.20 0.14 -0.04 3.95 4.19 2dhiA4 SER 18 HB3 -0.07 -0.27 0.09 -0.04 3.93 3.64 2dhiA4 THR 19 H -0.06 0.09 0.24 -0.55 8.28 8.00 2dhiA4 THR 19 HA -0.07 0.28 0.90 -0.75 4.39 4.75 2dhiA4 THR 19 HB -0.04 0.06 0.11 -0.04 4.32 4.41 2dhiA4 THR 19 HG23 -0.06 0.03 -0.03 -0.04 1.22 1.12 2dhiA4 ILE 20 H -0.04 -0.10 0.18 -0.55 8.25 7.74 2dhiA4 ILE 20 HA -0.02 0.28 0.84 -0.75 4.18 4.52 2dhiA4 ILE 20 HB -0.02 -0.06 0.13 -0.04 1.89 1.90 2dhiA4 ILE 20 HG12 -0.02 0.09 -0.01 -0.04 1.49 1.51 2dhiA4 ILE 20 HG13 -0.02 -0.11 -0.02 -0.04 1.21 1.02 2dhiA4 ILE 20 HG23 -0.01 0.03 -0.07 -0.04 0.93 0.83 2dhiA4 ILE 20 HD13 -0.01 0.02 0.02 -0.04 0.88 0.86 2dhiA4 LEU 21 H -0.03 -0.07 0.05 -0.55 8.37 7.78 2dhiA4 LEU 21 HA -0.01 0.23 0.59 -0.75 4.35 4.41 2dhiA4 LEU 21 HB2 -0.02 -0.08 0.06 -0.04 1.64 1.56 2dhiA4 LEU 21 HB3 -0.00 0.06 0.03 -0.04 1.64 1.69 2dhiA4 LEU 21 HG 0.00 0.07 -0.02 -0.04 1.64 1.65 2dhiA4 LEU 21 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 2dhiA4 LEU 21 HD23 0.01 0.01 -0.02 -0.04 0.89 0.86 2dhiA4 LYS 22 H -0.05 -0.08 -0.71 -0.55 8.42 7.03 2dhiA4 LYS 22 HA -0.08 0.15 0.17 -0.75 4.32 3.81 2dhiA4 LYS 22 HB2 -0.02 0.06 -0.30 -0.04 1.87 1.57 2dhiA4 LYS 22 HB3 -0.02 -0.01 0.14 -0.04 1.79 1.86 2dhiA4 LYS 22 HG2 -0.03 0.03 -0.26 -0.04 1.46 1.15 2dhiA4 LYS 22 HG3 -0.02 -0.00 -0.08 -0.04 1.46 1.32 2dhiA4 LYS 22 HD2 -0.03 -0.03 0.00 -0.04 1.69 1.59 2dhiA4 LYS 22 HD3 -0.06 0.04 0.02 -0.04 1.68 1.64 2dhiA4 LYS 22 HE2 -0.03 0.17 0.06 -0.04 2.99 3.14 2dhiA4 LYS 22 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.90 2dhiA4 ARG 23 H -0.10 -0.03 -0.28 -0.55 8.46 7.50 2dhiA4 ARG 23 HA 0.03 0.13 0.54 -0.75 4.34 4.28 2dhiA4 ARG 23 HB2 0.10 -0.06 0.15 -0.04 1.90 2.04 2dhiA4 ARG 23 HB3 0.03 0.31 -0.27 -0.04 1.80 1.83 2dhiA4 ARG 23 HG2 0.01 -0.13 -0.22 -0.04 1.67 1.29 2dhiA4 ARG 23 HG3 0.07 0.05 -0.56 -0.04 1.67 1.19 2dhiA4 ARG 23 HD2 0.05 -0.03 -0.08 -0.04 3.22 3.12 2dhiA4 ARG 23 HD3 0.06 -0.00 -0.01 -0.04 3.22 3.23 2dhiA4 TRP 24 H 0.34 0.17 0.12 -0.55 7.97 8.06 2dhiA4 TRP 24 HA 0.02 0.21 0.62 -0.75 4.62 4.72 2dhiA4 TRP 24 HB2 0.01 -0.00 0.09 -0.04 3.23 3.29 2dhiA4 TRP 24 HB3 0.02 -0.02 -0.12 -0.04 3.23 3.07 2dhiA4 TRP 24 HD1 -0.00 -0.03 -0.03 -0.04 7.22 7.12 2dhiA4 TRP 24 HE1 -0.01 0.20 -0.10 -0.04 10.20 10.25 2dhiA4 TRP 24 HE3 0.01 -0.11 -0.48 -0.04 7.59 6.97 2dhiA4 TRP 24 HZ2 -0.03 0.06 -0.16 -0.04 7.44 7.27 2dhiA4 TRP 24 HZ3 -0.05 -0.07 -0.63 -0.04 7.13 6.33 2dhiA4 TRP 24 HH2 -0.05 -0.03 -0.33 -0.04 7.19 6.73 2dhiA4 LYS 25 H 0.16 0.49 0.28 -0.55 8.42 8.79 2dhiA4 LYS 25 HA 0.13 0.16 0.97 -0.75 4.32 4.83 2dhiA4 LYS 25 HB2 0.09 0.05 0.06 -0.04 1.87 2.03 2dhiA4 LYS 25 HB3 0.07 -0.02 -0.09 -0.04 1.79 1.71 2dhiA4 LYS 25 HG2 0.03 0.12 0.13 -0.04 1.46 1.71 2dhiA4 LYS 25 HG3 0.11 -0.04 0.01 -0.04 1.46 1.50 2dhiA4 LYS 25 HD2 0.08 0.08 -0.04 -0.04 1.69 1.77 2dhiA4 LYS 25 HD3 0.05 -0.05 -0.01 -0.04 1.68 1.63 2dhiA4 LYS 25 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2dhiA4 LYS 25 HE3 0.01 -0.09 -0.01 -0.04 2.99 2.86 2dhiA4 LYS 26 H 0.12 0.12 0.16 -0.55 8.42 8.26 2dhiA4 LYS 26 HA 0.28 0.05 0.43 -0.75 4.32 4.32 2dhiA4 LYS 26 HB2 0.02 -0.02 0.12 -0.04 1.87 1.96 2dhiA4 LYS 26 HB3 0.01 0.01 0.11 -0.04 1.79 1.87 2dhiA4 LYS 26 HG2 0.01 0.03 -0.09 -0.04 1.46 1.36 2dhiA4 LYS 26 HG3 0.22 -0.01 -0.06 -0.04 1.46 1.57 2dhiA4 LYS 26 HD2 -0.15 0.01 -0.03 -0.04 1.69 1.48 2dhiA4 LYS 26 HD3 -0.46 -0.01 -0.01 -0.04 1.68 1.16 2dhiA4 LYS 26 HE2 -1.91 -0.01 -0.03 -0.04 2.99 0.99 2dhiA4 LYS 26 HE3 -0.18 -0.01 -0.05 -0.04 2.99 2.71 2dhiA4 ASN 27 H 0.53 0.56 0.43 -0.55 8.53 9.50 2dhiA4 ASN 27 HA 0.45 0.29 0.92 -0.75 4.76 5.66 2dhiA4 ASN 27 HB2 0.14 0.04 0.02 -0.04 2.88 3.04 2dhiA4 ASN 27 HB3 -0.07 -0.04 0.06 -0.04 2.79 2.69 2dhiA4 ASN 27 HD21 0.16 0.06 0.12 -0.04 7.03 7.33 2dhiA4 ASN 27 HD22 0.11 -0.09 -0.06 -0.04 7.74 7.66 2dhiA4 TRP 28 H 0.21 0.61 0.23 -0.55 7.97 8.48 2dhiA4 TRP 28 HA -0.42 0.21 1.05 -0.75 4.62 4.71 2dhiA4 TRP 28 HB2 -0.76 -0.09 -0.24 -0.04 3.23 2.11 2dhiA4 TRP 28 HB3 -0.11 -0.09 0.10 -0.04 3.23 3.09 2dhiA4 TRP 28 HD1 -0.13 -0.06 -0.10 -0.04 7.22 6.89 2dhiA4 TRP 28 HE1 -0.18 0.01 -0.07 -0.04 10.20 9.92 2dhiA4 TRP 28 HE3 -2.05 -0.01 -0.12 -0.04 7.59 5.36 2dhiA4 TRP 28 HZ2 -0.10 0.02 -0.10 -0.04 7.44 7.22 2dhiA4 TRP 28 HZ3 -0.75 -0.14 -0.37 -0.04 7.13 5.82 2dhiA4 TRP 28 HH2 -0.11 0.06 -0.20 -0.04 7.19 6.89 2dhiA4 PHE 29 H -0.31 0.42 0.31 -0.55 8.34 8.20 2dhiA4 PHE 29 HA -0.14 0.13 0.84 -0.75 4.62 4.69 2dhiA4 PHE 29 HB2 -0.44 0.00 0.03 -0.04 3.15 2.70 2dhiA4 PHE 29 HB3 -0.44 -0.01 -0.05 -0.04 3.06 2.52 2dhiA4 PHE 29 HD2 -0.26 0.02 -0.13 -0.04 7.28 6.86 2dhiA4 PHE 29 HE2 -0.39 0.09 -0.22 -0.04 7.38 6.81 2dhiA4 PHE 29 HZ -0.35 0.02 -0.21 -0.04 7.32 6.74 2dhiA4 ASP 30 H 0.05 0.17 0.05 -0.55 8.40 8.13 2dhiA4 ASP 30 HA -0.03 0.21 0.79 -0.75 4.63 4.85 2dhiA4 ASP 30 HB2 -0.25 0.15 0.13 -0.04 2.71 2.71 2dhiA4 ASP 30 HB3 -0.78 -0.02 0.01 -0.04 2.70 1.87 2dhiA4 LEU 31 H 0.30 0.43 0.26 -0.55 8.37 8.82 2dhiA4 LEU 31 HA 0.39 0.14 0.81 -0.75 4.35 4.94 2dhiA4 LEU 31 HB2 0.46 -0.02 0.12 -0.04 1.64 2.16 2dhiA4 LEU 31 HB3 0.30 -0.17 0.17 -0.04 1.64 1.89 2dhiA4 LEU 31 HG 0.30 0.17 0.06 -0.04 1.64 2.13 2dhiA4 LEU 31 HD13 0.22 0.05 0.00 -0.04 0.93 1.17 2dhiA4 LEU 31 HD23 0.21 -0.01 -0.02 -0.04 0.89 1.03 2dhiA4 TRP 32 H 0.59 0.60 0.22 -0.55 7.97 8.83 2dhiA4 TRP 32 HA 0.29 0.20 0.82 -0.75 4.62 5.18 2dhiA4 TRP 32 HB2 0.21 0.08 0.07 -0.04 3.23 3.54 2dhiA4 TRP 32 HB3 0.16 -0.20 0.16 -0.04 3.23 3.31 2dhiA4 TRP 32 HD1 0.21 0.05 -0.14 -0.04 7.22 7.30 2dhiA4 TRP 32 HE1 0.12 0.04 -0.08 -0.04 10.20 10.24 2dhiA4 TRP 32 HE3 0.07 -0.08 -0.01 -0.04 7.59 7.53 2dhiA4 TRP 32 HZ2 0.24 0.02 -0.09 -0.04 7.44 7.57 2dhiA4 TRP 32 HZ3 0.01 0.01 -0.05 -0.04 7.13 7.05 2dhiA4 TRP 32 HH2 0.07 0.02 -0.07 -0.04 7.19 7.17 2dhiA4 SER 33 H 0.28 0.20 0.25 -0.55 8.46 8.65 2dhiA4 SER 33 HA 0.15 0.17 0.58 -0.75 4.49 4.64 2dhiA4 SER 33 HB2 0.06 0.09 0.17 -0.04 3.95 4.23 2dhiA4 SER 33 HB3 0.12 -0.07 0.21 -0.04 3.93 4.15 2dhiA4 ASP 34 H 0.35 0.01 -0.03 -0.55 8.40 8.19 2dhiA4 ASP 34 HA 0.17 0.26 0.54 -0.75 4.63 4.86 2dhiA4 ASP 34 HB2 0.31 -0.06 0.10 -0.04 2.71 3.01 2dhiA4 ASP 34 HB3 0.25 0.00 0.11 -0.04 2.70 3.02 2dhiA4 GLY 35 H 0.28 0.17 -0.80 -0.55 8.43 7.53 2dhiA4 GLY 35 HA2 0.18 0.14 0.35 -0.51 4.01 4.17 2dhiA4 GLY 35 HA3 0.18 0.21 0.81 -0.51 4.01 4.70 2dhiA4 HIS 36 H 0.18 0.10 -0.54 -0.55 8.41 7.61 2dhiA4 HIS 36 HA -0.04 -0.07 0.34 -0.75 4.63 4.10 2dhiA4 HIS 36 HB2 -0.38 -0.08 0.03 -0.04 3.26 2.78 2dhiA4 HIS 36 HB3 -0.74 0.07 -0.13 -0.04 3.20 2.36 2dhiA4 HIS 36 HD2 -0.43 -0.02 -0.10 -0.04 6.97 6.38 2dhiA4 HIS 36 HE1 -0.32 0.05 -0.01 -0.04 7.75 7.42 2dhiA4 LEU 37 H 0.04 0.29 0.18 -0.55 8.37 8.34 2dhiA4 LEU 37 HA 0.22 0.19 1.11 -0.75 4.35 5.11 2dhiA4 LEU 37 HB2 0.15 0.04 0.03 -0.04 1.64 1.82 2dhiA4 LEU 37 HB3 0.12 0.27 0.23 -0.04 1.64 2.22 2dhiA4 LEU 37 HG 0.28 -0.05 -0.32 -0.04 1.64 1.51 2dhiA4 LEU 37 HD13 0.17 -0.01 -0.20 -0.04 0.93 0.85 2dhiA4 LEU 37 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.77 2dhiA4 ILE 38 H 0.18 0.63 0.29 -0.55 8.25 8.81 2dhiA4 ILE 38 HA -0.30 0.18 1.06 -0.75 4.18 4.37 2dhiA4 ILE 38 HB 0.17 0.01 0.07 -0.04 1.89 2.10 2dhiA4 ILE 38 HG12 -0.32 0.01 -0.14 -0.04 1.49 1.00 2dhiA4 ILE 38 HG13 -0.41 -0.13 -0.60 -0.04 1.21 0.03 2dhiA4 ILE 38 HG23 -0.43 0.03 -0.04 -0.04 0.93 0.45 2dhiA4 ILE 38 HD13 -0.46 -0.00 -0.12 -0.04 0.88 0.25 2dhiA4 TYR 39 H -1.00 0.35 0.27 -0.55 8.29 7.35 2dhiA4 TYR 39 HA -0.31 0.30 1.17 -0.75 4.56 4.96 2dhiA4 TYR 39 HB2 -0.63 0.02 -0.00 -0.04 3.06 2.40 2dhiA4 TYR 39 HB3 -1.04 -0.10 -0.04 -0.04 2.98 1.76 2dhiA4 TYR 39 HD2 -0.25 -0.05 -0.21 -0.04 7.15 6.59 2dhiA4 TYR 39 HE2 -0.09 0.03 -0.20 -0.04 6.85 6.54 2dhiA4 TYR 40 H 0.17 0.74 0.42 -0.55 8.29 9.06 2dhiA4 TYR 40 HA -0.01 -0.04 1.03 -0.75 4.56 4.78 2dhiA4 TYR 40 HB2 0.15 0.18 0.08 -0.04 3.06 3.42 2dhiA4 TYR 40 HB3 0.06 -0.23 0.07 -0.04 2.98 2.84 2dhiA4 TYR 40 HD2 0.08 -0.04 -0.29 -0.04 7.15 6.86 2dhiA4 TYR 40 HE2 -0.03 0.07 -0.14 -0.04 6.85 6.71 2dhiA4 ASP 41 H 0.18 0.30 0.26 -0.55 8.40 8.58 2dhiA4 ASP 41 HA 0.16 0.13 0.53 -0.75 4.63 4.68 2dhiA4 ASP 41 HB2 0.09 0.08 0.18 -0.04 2.71 3.02 2dhiA4 ASP 41 HB3 0.12 -0.13 0.21 -0.04 2.70 2.86 2dhiA4 ASP 42 H 0.18 -0.03 0.01 -0.55 8.40 8.01 2dhiA4 ASP 42 HA 0.49 0.34 0.80 -0.75 4.63 5.51 2dhiA4 ASP 42 HB2 0.13 -0.14 0.17 -0.04 2.71 2.83 2dhiA4 ASP 42 HB3 0.17 0.19 0.02 -0.04 2.70 3.04 2dhiA4 GLN 43 H 0.20 0.23 0.12 -0.55 8.47 8.47 2dhiA4 GLN 43 HA -0.91 0.17 0.41 -0.75 4.36 3.27 2dhiA4 GLN 43 HB2 -0.47 0.08 0.08 -0.04 2.15 1.80 2dhiA4 GLN 43 HB3 -0.11 0.02 0.08 -0.04 2.02 1.97 2dhiA4 GLN 43 HG2 -0.08 0.03 -0.23 -0.04 2.40 2.08 2dhiA4 GLN 43 HG3 -0.05 0.06 -0.04 -0.04 2.39 2.32 2dhiA4 GLN 43 HE21 0.10 0.03 0.04 -0.04 6.97 7.10 2dhiA4 GLN 43 HE22 0.26 0.04 0.02 -0.04 7.69 7.98 2dhiA4 THR 44 H -0.04 -0.04 -0.45 -0.55 8.28 7.20 2dhiA4 THR 44 HA -0.09 0.19 0.37 -0.75 4.39 4.11 2dhiA4 THR 44 HB -0.02 0.07 0.02 -0.04 4.32 4.35 2dhiA4 THR 44 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.17 2dhiA4 ARG 45 H -0.12 0.27 -0.54 -0.55 8.46 7.52 2dhiA4 ARG 45 HA -0.32 -0.06 0.18 -0.75 4.34 3.39 2dhiA4 ARG 45 HB2 -0.39 0.15 -0.27 -0.04 1.90 1.34 2dhiA4 ARG 45 HB3 -1.41 -0.01 0.08 -0.04 1.80 0.42 2dhiA4 ARG 45 HG2 -0.61 -0.04 -0.05 -0.04 1.67 0.93 2dhiA4 ARG 45 HG3 -0.32 0.14 -0.19 -0.04 1.67 1.25 2dhiA4 ARG 45 HD2 -0.73 -0.01 -0.08 -0.04 3.22 2.36 2dhiA4 ARG 45 HD3 0.08 0.01 -0.10 -0.04 3.22 3.17 2dhiA4 GLN 46 H 0.02 -0.13 -0.56 -0.55 8.47 7.26 2dhiA4 GLN 46 HA 0.04 0.26 0.71 -0.75 4.36 4.61 2dhiA4 GLN 46 HB2 0.03 -0.14 -0.04 -0.04 2.15 1.96 2dhiA4 GLN 46 HB3 0.03 0.02 -0.01 -0.04 2.02 2.02 2dhiA4 GLN 46 HG2 0.00 0.07 -0.01 -0.04 2.40 2.42 2dhiA4 GLN 46 HG3 -0.01 0.10 -0.07 -0.04 2.39 2.37 2dhiA4 GLN 46 HE21 0.00 -0.08 -0.02 -0.04 6.97 6.83 2dhiA4 GLN 46 HE22 0.01 0.00 -0.01 -0.04 7.69 7.64 2dhiA4 SER 47 H 0.14 -0.10 -0.13 -0.55 8.46 7.82 2dhiA4 SER 47 HA 0.07 0.29 0.89 -0.75 4.49 4.99 2dhiA4 SER 47 HB2 0.08 -0.15 0.12 -0.04 3.95 3.96 2dhiA4 SER 47 HB3 0.05 0.07 0.04 -0.04 3.93 4.06 2dhiA4 ILE 48 H 0.10 0.25 -0.13 -0.55 8.25 7.92 2dhiA4 ILE 48 HA -0.24 0.04 0.38 -0.75 4.18 3.61 2dhiA4 ILE 48 HB -0.06 -0.00 0.09 -0.04 1.89 1.88 2dhiA4 ILE 48 HG12 -0.03 0.04 -0.06 -0.04 1.49 1.40 2dhiA4 ILE 48 HG13 0.23 -0.02 -0.08 -0.04 1.21 1.30 2dhiA4 ILE 48 HG23 -0.29 0.01 -0.18 -0.04 0.93 0.43 2dhiA4 ILE 48 HD13 0.07 0.01 -0.03 -0.04 0.88 0.88 2dhiA4 GLU 49 H -0.22 0.15 0.49 -0.55 8.60 8.47 2dhiA4 GLU 49 HA -0.06 0.02 0.39 -0.75 4.29 3.89 2dhiA4 GLU 49 HB2 -0.15 0.06 -0.12 -0.04 2.09 1.84 2dhiA4 GLU 49 HB3 0.01 0.01 -0.11 -0.04 1.99 1.86 2dhiA4 GLU 49 HG2 0.05 -0.14 0.01 -0.04 2.34 2.21 2dhiA4 GLU 49 HG3 0.09 0.06 -0.23 -0.04 2.34 2.21 2dhiA4 ASP 50 H -0.73 0.31 0.08 -0.55 8.40 7.52 2dhiA4 ASP 50 HA -0.27 0.12 0.37 -0.75 4.63 4.10 2dhiA4 ASP 50 HB2 -0.11 0.10 -0.37 -0.04 2.71 2.28 2dhiA4 ASP 50 HB3 -0.28 -0.04 -0.14 -0.04 2.70 2.20 2dhiA4 LYS 51 H -0.22 0.24 0.19 -0.55 8.42 8.07 2dhiA4 LYS 51 HA -0.31 0.26 1.04 -0.75 4.32 4.55 2dhiA4 LYS 51 HB2 -0.27 0.04 -0.07 -0.04 1.87 1.52 2dhiA4 LYS 51 HB3 -0.18 -0.02 0.04 -0.04 1.79 1.58 2dhiA4 LYS 51 HG2 -0.11 -0.03 -0.34 -0.04 1.46 0.95 2dhiA4 LYS 51 HG3 -0.25 0.04 -0.06 -0.04 1.46 1.16 2dhiA4 LYS 51 HD2 -0.19 0.01 -0.07 -0.04 1.69 1.39 2dhiA4 LYS 51 HD3 -0.26 -0.04 -0.10 -0.04 1.68 1.24 2dhiA4 LYS 51 HE2 -0.60 -0.03 -0.10 -0.04 2.99 2.22 2dhiA4 LYS 51 HE3 -0.31 0.03 -0.08 -0.04 2.99 2.58 2dhiA4 VAL 52 H -0.03 0.75 0.31 -0.55 8.24 8.72 2dhiA4 VAL 52 HA 0.02 0.02 0.65 -0.75 4.13 4.07 2dhiA4 VAL 52 HB 0.15 -0.03 -0.06 -0.04 2.12 2.14 2dhiA4 VAL 52 HG13 0.04 0.00 -0.12 -0.04 0.97 0.85 2dhiA4 VAL 52 HG23 0.06 -0.01 -0.10 -0.04 0.95 0.85 2dhiA4 HIS 53 H 0.08 0.13 0.15 -0.55 8.41 8.22 2dhiA4 HIS 53 HA -0.16 0.03 0.54 -0.75 4.63 4.29 2dhiA4 HIS 53 HB2 -0.19 0.07 0.11 -0.04 3.26 3.22 2dhiA4 HIS 53 HB3 -0.14 -0.26 0.02 -0.04 3.20 2.77 2dhiA4 HIS 53 HD2 -0.28 0.03 -0.39 -0.04 6.97 6.30 2dhiA4 HIS 53 HE1 -0.20 0.08 0.00 -0.04 7.75 7.59 2dhiA4 MET 54 H -0.05 0.18 0.03 -0.55 8.47 8.09 2dhiA4 MET 54 HA -0.02 0.16 0.87 -0.75 4.52 4.77 2dhiA4 MET 54 HB2 0.01 0.06 0.15 -0.04 2.15 2.34 2dhiA4 MET 54 HB3 -0.02 0.10 -0.05 -0.04 2.03 2.02 2dhiA4 MET 54 HG2 0.07 -0.00 -0.10 -0.04 2.63 2.55 2dhiA4 MET 54 HG3 0.08 0.02 0.00 -0.04 2.56 2.62 2dhiA4 MET 54 HE3 0.01 0.02 -0.19 -0.04 2.10 1.90 2dhiA4 PRO 55 HA -0.11 0.18 0.37 -0.51 4.44 4.37 2dhiA4 PRO 55 HB2 -0.16 0.02 0.11 -0.04 2.28 2.20 2dhiA4 PRO 55 HB3 -0.10 0.19 0.18 -0.04 2.02 2.25 2dhiA4 PRO 55 HG2 -0.58 -0.08 0.02 -0.04 2.03 1.34 2dhiA4 PRO 55 HG3 -0.14 0.30 0.09 -0.04 2.03 2.24 2dhiA4 PRO 55 HD2 -0.47 -0.33 0.21 -0.04 3.68 3.05 2dhiA4 PRO 55 HD3 -0.11 0.23 0.11 -0.04 3.65 3.84 2dhiA4 VAL 56 H -0.36 -0.29 -0.98 -0.55 8.24 6.06 2dhiA4 VAL 56 HA -0.11 0.29 0.86 -0.75 4.13 4.42 2dhiA4 VAL 56 HB -0.14 -0.21 -0.01 -0.04 2.12 1.72 2dhiA4 VAL 56 HG13 0.05 0.00 -0.16 -0.04 0.97 0.82 2dhiA4 VAL 56 HG23 -0.16 0.03 -0.13 -0.04 0.95 0.65 2dhiA4 ASP 57 H -0.07 -0.18 -0.31 -0.55 8.40 7.29 2dhiA4 ASP 57 HA -0.01 0.08 0.66 -0.75 4.63 4.61 2dhiA4 ASP 57 HB2 0.05 -0.27 0.14 -0.04 2.71 2.58 2dhiA4 ASP 57 HB3 0.02 0.37 0.06 -0.04 2.70 3.10 2dhiA4 CYS 58 H -0.04 0.08 -0.00 -0.55 8.50 7.99 2dhiA4 CYS 58 HA -0.02 0.17 0.63 -0.75 4.58 4.60 2dhiA4 CYS 58 HB2 -0.02 -0.08 0.01 -0.04 2.97 2.83 2dhiA4 CYS 58 HB3 -0.03 0.04 0.18 -0.04 2.97 3.12 2dhiA4 ILE 59 H -0.02 0.65 0.36 -0.55 8.25 8.69 2dhiA4 ILE 59 HA -0.03 0.23 0.83 -0.75 4.18 4.46 2dhiA4 ILE 59 HB -0.01 -0.06 -0.03 -0.04 1.89 1.74 2dhiA4 ILE 59 HG12 -0.02 0.03 -0.32 -0.04 1.49 1.14 2dhiA4 ILE 59 HG13 -0.01 -0.02 0.02 -0.04 1.21 1.16 2dhiA4 ILE 59 HG23 -0.02 0.01 -0.22 -0.04 0.93 0.66 2dhiA4 ILE 59 HD13 -0.01 -0.04 -0.09 -0.04 0.88 0.70 2dhiA4 ASN 60 H -0.02 0.21 0.29 -0.55 8.53 8.46 2dhiA4 ASN 60 HA -0.01 0.21 0.74 -0.75 4.76 4.95 2dhiA4 ASN 60 HB2 -0.01 0.08 -0.20 -0.04 2.88 2.71 2dhiA4 ASN 60 HB3 -0.01 -0.08 -0.03 -0.04 2.79 2.63 2dhiA4 ASN 60 HD21 -0.01 -0.08 -0.28 -0.04 7.03 6.62 2dhiA4 ASN 60 HD22 -0.00 0.04 -0.18 -0.04 7.74 7.56 2dhiA4 ILE 61 H -0.01 0.23 0.07 -0.55 8.25 7.99 2dhiA4 ILE 61 HA -0.02 0.23 1.01 -0.75 4.18 4.65 2dhiA4 ILE 61 HB -0.01 -0.02 0.10 -0.04 1.89 1.93 2dhiA4 ILE 61 HG12 -0.02 0.05 -0.08 -0.04 1.49 1.39 2dhiA4 ILE 61 HG13 -0.01 -0.08 -0.66 -0.04 1.21 0.42 2dhiA4 ILE 61 HG23 -0.03 0.03 -0.09 -0.04 0.93 0.80 2dhiA4 ILE 61 HD13 0.01 0.01 -0.17 -0.04 0.88 0.69 2dhiA4 ARG 62 H -0.02 0.30 0.09 -0.55 8.46 8.28 2dhiA4 ARG 62 HA -0.00 0.17 0.75 -0.75 4.34 4.50 2dhiA4 ARG 62 HB2 -0.00 -0.12 -0.24 -0.04 1.90 1.50 2dhiA4 ARG 62 HB3 0.01 0.05 -0.46 -0.04 1.80 1.36 2dhiA4 ARG 62 HG2 -0.00 0.00 -0.27 -0.04 1.67 1.36 2dhiA4 ARG 62 HG3 -0.01 -0.06 -0.18 -0.04 1.67 1.39 2dhiA4 ARG 62 HD2 -0.00 -0.04 -0.17 -0.04 3.22 2.97 2dhiA4 ARG 62 HD3 0.00 -0.14 -0.22 -0.04 3.22 2.82 2dhiA4 THR 63 H 0.00 0.20 0.12 -0.55 8.28 8.05 2dhiA4 THR 63 HA -0.02 0.30 0.77 -0.75 4.39 4.69 2dhiA4 THR 63 HB -0.03 0.04 0.01 -0.04 4.32 4.29 2dhiA4 THR 63 HG23 -0.05 0.03 -0.12 -0.04 1.22 1.03 2dhiA4 GLY 64 H -0.03 0.47 0.15 -0.55 8.43 8.47 2dhiA4 GLY 64 HA2 -0.06 0.20 0.12 -0.51 4.01 3.76 2dhiA4 GLY 64 HA3 0.06 0.02 0.57 -0.51 4.01 4.15 2dhiA4 HIS 65 H 0.28 0.20 0.22 -0.55 8.41 8.56 2dhiA4 HIS 65 HA 0.00 0.19 0.59 -0.75 4.63 4.66 2dhiA4 HIS 65 HB2 -0.00 0.02 0.06 -0.04 3.26 3.30 2dhiA4 HIS 65 HB3 0.00 0.07 0.08 -0.04 3.20 3.30 2dhiA4 HIS 65 HD2 -0.00 0.06 -0.00 -0.04 6.97 6.98 2dhiA4 HIS 65 HE1 -0.01 -0.05 -0.01 -0.04 7.75 7.64 2dhiA4 GLU 66 H 0.08 0.21 -0.15 -0.55 8.60 8.20 2dhiA4 GLU 66 HA 0.04 0.11 0.37 -0.75 4.29 4.05 2dhiA4 GLU 66 HB2 0.02 -0.07 0.11 -0.04 2.09 2.11 2dhiA4 GLU 66 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 2dhiA4 GLU 66 HG2 0.03 -0.05 0.08 -0.04 2.34 2.37 2dhiA4 GLU 66 HG3 0.02 0.03 0.11 -0.04 2.34 2.46 2dhiA4 CYS 67 H 0.02 0.02 -0.97 -0.55 8.50 7.02 2dhiA4 CYS 67 HA 0.01 0.00 0.09 -0.75 4.58 3.93 2dhiA4 CYS 67 HB2 0.01 0.07 -0.22 -0.04 2.97 2.79 2dhiA4 CYS 67 HB3 0.03 -0.11 -0.06 -0.04 2.97 2.79 2dhiA4 ARG 68 H 0.02 0.09 -0.04 -0.55 8.46 7.97 2dhiA4 ARG 68 HA 0.01 0.24 0.59 -0.75 4.34 4.43 2dhiA4 ARG 68 HB2 0.00 -0.06 0.10 -0.04 1.90 1.90 2dhiA4 ARG 68 HB3 0.00 0.06 0.11 -0.04 1.80 1.94 2dhiA4 ARG 68 HG2 0.00 -0.04 -0.12 -0.04 1.67 1.47 2dhiA4 ARG 68 HG3 -0.01 -0.00 -0.05 -0.04 1.67 1.57 2dhiA4 ARG 68 HD2 0.00 0.06 -0.03 -0.04 3.22 3.22 2dhiA4 ARG 68 HD3 -0.00 0.01 -0.08 -0.04 3.22 3.11 2dhiA4 ASP 69 H 0.02 0.54 -0.41 -0.55 8.40 8.01 2dhiA4 ASP 69 HA 0.02 0.06 0.23 -0.75 4.63 4.18 2dhiA4 ASP 69 HB2 0.01 0.10 -0.19 -0.04 2.71 2.59 2dhiA4 ASP 69 HB3 0.02 -0.02 0.16 -0.04 2.70 2.82 2dhiA4 ILE 70 H 0.03 -0.18 -0.85 -0.55 8.25 6.70 2dhiA4 ILE 70 HA 0.05 0.17 0.41 -0.75 4.18 4.05 2dhiA4 ILE 70 HB 0.12 -0.01 0.04 -0.04 1.89 2.00 2dhiA4 ILE 70 HG12 0.06 -0.06 -0.29 -0.04 1.49 1.16 2dhiA4 ILE 70 HG13 0.16 0.07 -0.46 -0.04 1.21 0.94 2dhiA4 ILE 70 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.77 2dhiA4 ILE 70 HD13 0.18 -0.02 -0.16 -0.04 0.88 0.83 2dhiA4 GLN 71 H 0.16 0.17 0.06 -0.55 8.47 8.31 2dhiA4 GLN 71 HA 0.02 0.18 0.76 -0.75 4.36 4.56 2dhiA4 GLN 71 HB2 0.04 0.07 -0.02 -0.04 2.15 2.19 2dhiA4 GLN 71 HB3 0.04 0.06 -0.15 -0.04 2.02 1.93 2dhiA4 GLN 71 HG2 0.10 -0.05 -0.01 -0.04 2.40 2.40 2dhiA4 GLN 71 HG3 0.18 -0.01 -0.01 -0.04 2.39 2.51 2dhiA4 GLN 71 HE21 0.07 -0.01 -0.02 -0.04 6.97 6.96 2dhiA4 GLN 71 HE22 0.05 -0.01 -0.02 -0.04 7.69 7.66 2dhiA4 PRO 72 HA -0.48 0.04 0.35 -0.51 4.44 3.84 2dhiA4 PRO 72 HB2 -0.27 0.22 -0.10 -0.04 2.28 2.09 2dhiA4 PRO 72 HB3 -0.24 -0.04 0.05 -0.04 2.02 1.75 2dhiA4 PRO 72 HG2 -0.11 0.02 -0.08 -0.04 2.03 1.81 2dhiA4 PRO 72 HG3 -0.13 -0.11 -0.21 -0.04 2.03 1.54 2dhiA4 PRO 72 HD2 -0.05 0.08 0.14 -0.04 3.68 3.82 2dhiA4 PRO 72 HD3 -0.08 0.11 0.05 -0.04 3.65 3.69 2dhiA4 PRO 73 HA -0.23 0.03 0.44 -0.51 4.44 4.17 2dhiA4 PRO 73 HB2 -0.25 0.10 -0.07 -0.04 2.28 2.02 2dhiA4 PRO 73 HB3 -0.67 -0.03 0.06 -0.04 2.02 1.35 2dhiA4 PRO 73 HG2 -0.44 0.01 0.04 -0.04 2.03 1.59 2dhiA4 PRO 73 HG3 -0.83 0.00 -0.01 -0.04 2.03 1.15 2dhiA4 PRO 73 HD2 -0.73 0.13 0.12 -0.04 3.68 3.15 2dhiA4 PRO 73 HD3 -2.26 0.12 0.08 -0.04 3.65 1.55 2dhiA4 ASP 74 H -0.05 0.11 0.17 -0.55 8.40 8.08 2dhiA4 ASP 74 HA -0.06 0.01 0.35 -0.75 4.63 4.18 2dhiA4 ASP 74 HB2 -0.02 0.01 0.05 -0.04 2.71 2.71 2dhiA4 ASP 74 HB3 -0.01 0.03 0.17 -0.04 2.70 2.85 2dhiA4 GLY 75 H -0.06 0.13 0.13 -0.55 8.43 8.08 2dhiA4 GLY 75 HA2 -0.04 -0.05 0.36 -0.51 4.01 3.76 2dhiA4 GLY 75 HA3 -0.05 0.19 0.89 -0.51 4.01 4.53 2dhiA4 LYS 76 H -0.13 0.79 -0.04 -0.55 8.42 8.48 2dhiA4 LYS 76 HA -0.08 0.13 0.86 -0.75 4.32 4.47 2dhiA4 LYS 76 HB2 -0.26 0.05 0.06 -0.04 1.87 1.68 2dhiA4 LYS 76 HB3 -0.16 -0.05 -0.01 -0.04 1.79 1.53 2dhiA4 LYS 76 HG2 -0.12 -0.04 -0.20 -0.04 1.46 1.06 2dhiA4 LYS 76 HG3 -0.18 -0.04 -0.06 -0.04 1.46 1.15 2dhiA4 LYS 76 HD2 -0.07 0.18 0.07 -0.04 1.69 1.83 2dhiA4 LYS 76 HD3 -0.06 0.02 -0.00 -0.04 1.68 1.59 2dhiA4 LYS 76 HE2 -0.04 -0.04 -0.05 -0.04 2.99 2.82 2dhiA4 LYS 76 HE3 -0.01 -0.07 0.10 -0.04 2.99 2.96 2dhiA4 PRO 77 HA -0.07 0.15 0.35 -0.51 4.44 4.36 2dhiA4 PRO 77 HB2 -0.04 -0.28 0.17 -0.04 2.28 2.08 2dhiA4 PRO 77 HB3 -0.04 0.12 0.12 -0.04 2.02 2.19 2dhiA4 PRO 77 HG2 -0.05 -0.13 -0.10 -0.04 2.03 1.71 2dhiA4 PRO 77 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 2dhiA4 PRO 77 HD2 -0.07 0.15 0.12 -0.04 3.68 3.83 2dhiA4 PRO 77 HD3 -0.05 0.25 0.19 -0.04 3.65 4.00 2dhiA4 ARG 78 H -0.07 0.08 0.17 -0.55 8.46 8.09 2dhiA4 ARG 78 HA -0.14 0.32 0.79 -0.75 4.34 4.56 2dhiA4 ARG 78 HB2 -0.17 0.06 0.05 -0.04 1.90 1.80 2dhiA4 ARG 78 HB3 -0.19 -0.05 0.03 -0.04 1.80 1.54 2dhiA4 ARG 78 HG2 -0.26 0.00 -0.13 -0.04 1.67 1.24 2dhiA4 ARG 78 HG3 -0.22 0.11 -0.04 -0.04 1.67 1.47 2dhiA4 ARG 78 HD2 -0.83 -0.00 -0.08 -0.04 3.22 2.27 2dhiA4 ARG 78 HD3 -1.65 -0.16 -0.34 -0.04 3.22 1.03 2dhiA4 ASP 79 H -0.04 0.07 0.13 -0.55 8.40 8.01 2dhiA4 ASP 79 HA -0.01 0.10 0.42 -0.75 4.63 4.38 2dhiA4 ASP 79 HB2 -0.01 -0.04 0.05 -0.04 2.71 2.68 2dhiA4 ASP 79 HB3 -0.00 0.07 0.10 -0.04 2.70 2.83 2dhiA4 CYS 80 H -0.07 0.02 -0.88 -0.55 8.50 7.02 2dhiA4 CYS 80 HA -0.03 0.09 0.48 -0.75 4.58 4.37 2dhiA4 CYS 80 HB2 -0.09 0.12 -0.23 -0.04 2.97 2.74 2dhiA4 CYS 80 HB3 -0.07 0.01 -0.06 -0.04 2.97 2.81 2dhiA4 LEU 81 H -0.07 0.42 -0.45 -0.55 8.37 7.72 2dhiA4 LEU 81 HA -0.09 0.20 0.77 -0.75 4.35 4.48 2dhiA4 LEU 81 HB2 -0.06 0.08 0.25 -0.04 1.64 1.86 2dhiA4 LEU 81 HB3 -0.00 -0.03 -0.04 -0.04 1.64 1.52 2dhiA4 LEU 81 HG -0.16 -0.01 0.04 -0.04 1.64 1.48 2dhiA4 LEU 81 HD13 -0.08 0.01 -0.05 -0.04 0.93 0.77 2dhiA4 LEU 81 HD23 -0.18 0.04 -0.10 -0.04 0.89 0.61 2dhiA4 LEU 82 H -0.00 0.82 0.21 -0.55 8.37 8.86 2dhiA4 LEU 82 HA -0.04 0.24 0.99 -0.75 4.35 4.78 2dhiA4 LEU 82 HB2 -0.07 -0.02 -0.24 -0.04 1.64 1.26 2dhiA4 LEU 82 HB3 -0.15 -0.08 -0.03 -0.04 1.64 1.34 2dhiA4 LEU 82 HG -0.10 0.11 -0.20 -0.04 1.64 1.41 2dhiA4 LEU 82 HD13 -0.04 -0.00 -0.09 -0.04 0.93 0.76 2dhiA4 LEU 82 HD23 -0.26 -0.02 -0.17 -0.04 0.89 0.39 2dhiA4 GLN 83 H -0.03 0.72 0.26 -0.55 8.47 8.88 2dhiA4 GLN 83 HA -0.03 0.39 1.12 -0.75 4.36 5.09 2dhiA4 GLN 83 HB2 0.01 -0.06 -0.10 -0.04 2.15 1.96 2dhiA4 GLN 83 HB3 -0.01 -0.08 -0.05 -0.04 2.02 1.83 2dhiA4 GLN 83 HG2 -0.02 -0.02 -0.16 -0.04 2.40 2.16 2dhiA4 GLN 83 HG3 -0.01 0.06 -0.19 -0.04 2.39 2.21 2dhiA4 GLN 83 HE21 0.01 0.06 -0.13 -0.04 6.97 6.87 2dhiA4 GLN 83 HE22 0.01 -0.09 -0.04 -0.04 7.69 7.53 2dhiA4 ILE 84 H -0.05 0.35 0.23 -0.55 8.25 8.23 2dhiA4 ILE 84 HA -0.04 0.26 1.08 -0.75 4.18 4.72 2dhiA4 ILE 84 HB -0.05 -0.07 0.14 -0.04 1.89 1.86 2dhiA4 ILE 84 HG12 -0.11 -0.08 -0.44 -0.04 1.49 0.82 2dhiA4 ILE 84 HG13 -0.13 -0.01 -0.12 -0.04 1.21 0.91 2dhiA4 ILE 84 HG23 -0.03 0.03 -0.12 -0.04 0.93 0.76 2dhiA4 ILE 84 HD13 -0.09 0.02 -0.14 -0.04 0.88 0.64 2dhiA4 VAL 85 H -0.02 0.47 0.17 -0.55 8.24 8.31 2dhiA4 VAL 85 HA -0.02 0.10 0.69 -0.75 4.13 4.14 2dhiA4 VAL 85 HB -0.01 -0.14 0.20 -0.04 2.12 2.13 2dhiA4 VAL 85 HG13 -0.01 0.05 -0.07 -0.04 0.97 0.89 2dhiA4 VAL 85 HG23 -0.01 -0.03 -0.14 -0.04 0.95 0.73 2dhiA4 CYS 86 H -0.02 0.71 0.37 -0.55 8.50 9.02 2dhiA4 CYS 86 HA -0.01 0.32 0.70 -0.75 4.58 4.83 2dhiA4 CYS 86 HB2 -0.01 0.14 0.10 -0.04 2.97 3.16 2dhiA4 CYS 86 HB3 -0.01 -0.26 0.15 -0.04 2.97 2.82 2dhiA4 ARG 87 H -0.01 0.18 0.25 -0.55 8.46 8.33 2dhiA4 ARG 87 HA -0.01 0.17 0.66 -0.75 4.34 4.41 2dhiA4 ARG 87 HB2 -0.01 -0.09 0.20 -0.04 1.90 1.96 2dhiA4 ARG 87 HB3 -0.01 -0.02 0.05 -0.04 1.80 1.78 2dhiA4 ARG 87 HG2 -0.01 -0.03 -0.03 -0.04 1.67 1.56 2dhiA4 ARG 87 HG3 -0.02 0.23 -0.02 -0.04 1.67 1.82 2dhiA4 ARG 87 HD2 -0.01 -0.12 0.04 -0.04 3.22 3.08 2dhiA4 ARG 87 HD3 -0.02 0.23 0.06 -0.04 3.22 3.44 2dhiA4 ASP 88 H -0.01 0.08 0.07 -0.55 8.40 7.99 2dhiA4 ASP 88 HA -0.01 0.16 0.51 -0.75 4.63 4.54 2dhiA4 ASP 88 HB2 -0.01 -0.04 0.18 -0.04 2.71 2.80 2dhiA4 ASP 88 HB3 -0.01 0.05 0.17 -0.04 2.70 2.87 2dhiA4 GLY 89 H -0.01 0.73 -0.32 -0.55 8.43 8.29 2dhiA4 GLY 89 HA2 -0.01 0.07 0.18 -0.51 4.01 3.74 2dhiA4 GLY 89 HA3 -0.01 0.00 0.28 -0.51 4.01 3.78 2dhiA4 LYS 90 H -0.01 -0.11 -1.02 -0.55 8.42 6.72 2dhiA4 LYS 90 HA -0.02 0.17 0.83 -0.75 4.32 4.55 2dhiA4 LYS 90 HB2 -0.01 0.12 0.01 -0.04 1.87 1.95 2dhiA4 LYS 90 HB3 -0.01 -0.17 -0.01 -0.04 1.79 1.56 2dhiA4 LYS 90 HG2 -0.00 -0.04 -0.10 -0.04 1.46 1.28 2dhiA4 LYS 90 HG3 -0.02 0.03 -0.39 -0.04 1.46 1.04 2dhiA4 LYS 90 HD2 -0.02 0.02 0.06 -0.04 1.69 1.70 2dhiA4 LYS 90 HD3 -0.01 0.03 0.02 -0.04 1.68 1.67 2dhiA4 LYS 90 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2dhiA4 LYS 90 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.83 2dhiA4 THR 91 H -0.03 0.25 0.17 -0.55 8.28 8.12 2dhiA4 THR 91 HA -0.03 0.30 0.94 -0.75 4.39 4.85 2dhiA4 THR 91 HB -0.04 0.01 -0.01 -0.04 4.32 4.24 2dhiA4 THR 91 HG23 -0.03 -0.02 -0.18 -0.04 1.22 0.95 2dhiA4 ILE 92 H -0.05 0.33 0.18 -0.55 8.25 8.17 2dhiA4 ILE 92 HA -0.09 0.21 1.00 -0.75 4.18 4.55 2dhiA4 ILE 92 HB -0.07 -0.02 0.13 -0.04 1.89 1.89 2dhiA4 ILE 92 HG12 -0.04 0.04 -0.10 -0.04 1.49 1.35 2dhiA4 ILE 92 HG13 -0.03 -0.07 -0.47 -0.04 1.21 0.59 2dhiA4 ILE 92 HG23 -0.10 0.01 -0.17 -0.04 0.93 0.63 2dhiA4 ILE 92 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.72 2dhiA4 SER 93 H -0.16 0.24 0.14 -0.55 8.46 8.13 2dhiA4 SER 93 HA 0.02 0.08 0.74 -0.75 4.49 4.57 2dhiA4 SER 93 HB2 -0.59 -0.07 0.18 -0.04 3.95 3.43 2dhiA4 SER 93 HB3 0.08 0.04 -0.01 -0.04 3.93 3.99 2dhiA4 LEU 94 H 0.09 0.61 0.40 -0.55 8.37 8.91 2dhiA4 LEU 94 HA 0.28 0.43 1.11 -0.75 4.35 5.42 2dhiA4 LEU 94 HB2 -0.18 0.10 0.12 -0.04 1.64 1.64 2dhiA4 LEU 94 HB3 -0.30 -0.08 0.08 -0.04 1.64 1.29 2dhiA4 LEU 94 HG -0.16 0.00 -0.31 -0.04 1.64 1.14 2dhiA4 LEU 94 HD13 -0.60 -0.03 -0.15 -0.04 0.93 0.11 2dhiA4 LEU 94 HD23 -0.12 0.01 -0.16 -0.04 0.89 0.58 2dhiA4 CYS 95 H 0.10 0.37 0.28 -0.55 8.50 8.70 2dhiA4 CYS 95 HA -0.10 0.24 0.89 -0.75 4.58 4.85 2dhiA4 CYS 95 HB2 -0.79 0.02 -0.23 -0.04 2.97 1.93 2dhiA4 CYS 95 HB3 -0.28 -0.10 0.03 -0.04 2.97 2.59 2dhiA4 ALA 96 H -0.06 0.72 0.25 -0.55 8.40 8.77 2dhiA4 ALA 96 HA 0.08 0.19 0.73 -0.75 4.34 4.58 2dhiA4 ALA 96 HB3 0.09 0.00 0.04 -0.04 1.41 1.50 2dhiA4 GLU 97 H 0.10 0.07 0.21 -0.55 8.60 8.44 2dhiA4 GLU 97 HA 0.02 0.26 0.78 -0.75 4.29 4.60 2dhiA4 GLU 97 HB2 0.12 0.08 0.09 -0.04 2.09 2.34 2dhiA4 GLU 97 HB3 0.10 -0.07 0.13 -0.04 1.99 2.11 2dhiA4 GLU 97 HG2 0.04 -0.02 0.00 -0.04 2.34 2.32 2dhiA4 GLU 97 HG3 0.04 0.05 0.07 -0.04 2.34 2.46 2dhiA4 SER 98 H 0.06 0.02 0.15 -0.55 8.46 8.14 2dhiA4 SER 98 HA 0.01 0.26 0.75 -0.75 4.49 4.76 2dhiA4 SER 98 HB2 0.03 0.22 -0.01 -0.04 3.95 4.15 2dhiA4 SER 98 HB3 0.04 -0.04 0.05 -0.04 3.93 3.94 2dhiA4 THR 99 H 0.01 0.27 0.11 -0.55 8.28 8.12 2dhiA4 THR 99 HA 0.00 0.09 0.24 -0.75 4.39 3.97 2dhiA4 THR 99 HB 0.02 0.02 0.05 -0.04 4.32 4.36 2dhiA4 THR 99 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 2dhiA4 ASP 100 H 0.02 0.08 -0.30 -0.55 8.40 7.65 2dhiA4 ASP 100 HA 0.04 0.10 0.38 -0.75 4.63 4.41 2dhiA4 ASP 100 HB2 0.03 -0.05 0.05 -0.04 2.71 2.69 2dhiA4 ASP 100 HB3 0.03 0.08 -0.02 -0.04 2.70 2.75 2dhiA4 ASP 101 H 0.04 0.08 -0.17 -0.55 8.40 7.80 2dhiA4 ASP 101 HA 0.00 0.08 0.40 -0.75 4.63 4.36 2dhiA4 ASP 101 HB2 0.08 -0.10 0.30 -0.04 2.71 2.95 2dhiA4 ASP 101 HB3 0.16 0.04 0.05 -0.04 2.70 2.91 2dhiA4 CYS 102 H 0.05 0.41 -0.14 -0.55 8.50 8.28 2dhiA4 CYS 102 HA 0.13 0.02 0.32 -0.75 4.58 4.30 2dhiA4 CYS 102 HB2 0.01 -0.13 0.06 -0.04 2.97 2.87 2dhiA4 CYS 102 HB3 -0.01 0.11 0.10 -0.04 2.97 3.13 2dhiA4 LEU 103 H -0.02 0.54 -0.08 -0.55 8.37 8.26 2dhiA4 LEU 103 HA -0.34 0.02 0.35 -0.75 4.35 3.62 2dhiA4 LEU 103 HB2 0.03 0.09 0.19 -0.04 1.64 1.90 2dhiA4 LEU 103 HB3 0.05 -0.00 -0.03 -0.04 1.64 1.61 2dhiA4 LEU 103 HG -0.07 0.01 0.05 -0.04 1.64 1.58 2dhiA4 LEU 103 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.89 2dhiA4 LEU 103 HD23 -0.24 -0.00 0.01 -0.04 0.89 0.61 2dhiA4 ALA 104 H 0.02 0.57 -0.16 -0.55 8.40 8.29 2dhiA4 ALA 104 HA 0.20 -0.00 0.34 -0.75 4.34 4.12 2dhiA4 ALA 104 HB3 -0.12 0.03 0.08 -0.04 1.41 1.35 2dhiA4 TRP 105 H 0.04 0.52 -0.14 -0.55 7.97 7.84 2dhiA4 TRP 105 HA -0.03 -0.02 0.33 -0.75 4.62 4.15 2dhiA4 TRP 105 HB2 -0.10 0.16 0.14 -0.04 3.23 3.40 2dhiA4 TRP 105 HB3 -0.11 -0.02 -0.09 -0.04 3.23 2.97 2dhiA4 TRP 105 HD1 -0.08 -0.01 -0.14 -0.04 7.22 6.94 2dhiA4 TRP 105 HE1 -0.09 -0.04 -0.18 -0.04 10.20 9.86 2dhiA4 TRP 105 HE3 -0.05 -0.01 -0.01 -0.04 7.59 7.48 2dhiA4 TRP 105 HZ2 -0.21 -0.07 -0.20 -0.04 7.44 6.92 2dhiA4 TRP 105 HZ3 -0.01 -0.01 -0.05 -0.04 7.13 7.02 2dhiA4 TRP 105 HH2 -0.10 0.12 -0.19 -0.04 7.19 6.98 2dhiA4 LYS 106 H 0.05 0.59 -0.12 -0.55 8.42 8.38 2dhiA4 LYS 106 HA 0.01 -0.02 0.35 -0.75 4.32 3.90 2dhiA4 LYS 106 HB2 -0.11 -0.01 0.04 -0.04 1.87 1.75 2dhiA4 LYS 106 HB3 -0.36 0.12 0.17 -0.04 1.79 1.68 2dhiA4 LYS 106 HG2 -0.29 0.01 -0.22 -0.04 1.46 0.92 2dhiA4 LYS 106 HG3 -0.08 -0.05 -0.06 -0.04 1.46 1.23 2dhiA4 LYS 106 HD2 -0.09 0.00 -0.10 -0.04 1.69 1.46 2dhiA4 LYS 106 HD3 -0.20 -0.03 -0.05 -0.04 1.68 1.36 2dhiA4 LYS 106 HE2 -0.06 -0.04 -0.03 -0.04 2.99 2.83 2dhiA4 LYS 106 HE3 -0.06 -0.00 -0.06 -0.04 2.99 2.83 2dhiA4 PHE 107 H -0.23 0.76 -0.06 -0.55 8.34 8.25 2dhiA4 PHE 107 HA 0.02 -0.02 0.35 -0.75 4.62 4.22 2dhiA4 PHE 107 HB2 -0.00 0.13 0.14 -0.04 3.15 3.37 2dhiA4 PHE 107 HB3 0.00 -0.04 -0.02 -0.04 3.06 2.96 2dhiA4 PHE 107 HD2 0.00 -0.02 -0.13 -0.04 7.28 7.09 2dhiA4 PHE 107 HE2 0.01 -0.04 -0.06 -0.04 7.38 7.25 2dhiA4 PHE 107 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.23 2dhiA4 THR 108 H 0.15 0.64 -0.16 -0.55 8.28 8.37 2dhiA4 THR 108 HA 0.09 0.01 0.38 -0.75 4.39 4.12 2dhiA4 THR 108 HB 0.17 0.10 0.16 -0.04 4.32 4.70 2dhiA4 THR 108 HG23 0.08 -0.03 -0.09 -0.04 1.22 1.15 2dhiA4 LEU 109 H 0.16 0.68 -0.04 -0.55 8.37 8.62 2dhiA4 LEU 109 HA 0.11 0.01 0.43 -0.75 4.35 4.15 2dhiA4 LEU 109 HB2 0.06 0.06 0.15 -0.04 1.64 1.87 2dhiA4 LEU 109 HB3 0.05 -0.04 -0.04 -0.04 1.64 1.58 2dhiA4 LEU 109 HG 0.25 0.14 0.07 -0.04 1.64 2.06 2dhiA4 LEU 109 HD13 0.01 -0.03 -0.23 -0.04 0.93 0.65 2dhiA4 LEU 109 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.86 2dhiA4 GLN 110 H 0.08 0.72 0.03 -0.55 8.47 8.75 2dhiA4 GLN 110 HA 0.04 -0.02 0.28 -0.75 4.36 3.91 2dhiA4 GLN 110 HB2 0.11 0.15 0.10 -0.04 2.15 2.48 2dhiA4 GLN 110 HB3 0.08 -0.04 -0.01 -0.04 2.02 2.01 2dhiA4 GLN 110 HG2 0.03 -0.03 0.04 -0.04 2.40 2.40 2dhiA4 GLN 110 HG3 0.05 -0.05 -0.03 -0.04 2.39 2.32 2dhiA4 GLN 110 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 2dhiA4 GLN 110 HE22 0.02 -0.00 0.01 -0.04 7.69 7.67 2dhiA4 ASP 111 H 0.09 0.26 -1.01 -0.55 8.40 7.18 2dhiA4 ASP 111 HA 0.04 0.04 0.68 -0.75 4.63 4.64 2dhiA4 ASP 111 HB2 0.07 0.12 0.11 -0.04 2.71 2.96 2dhiA4 ASP 111 HB3 0.06 0.14 0.14 -0.04 2.70 3.01 2dhiA4 SER 112 H 0.07 0.48 0.22 -0.55 8.46 8.69 2dhiA4 SER 112 HA 0.05 0.23 0.53 -0.75 4.49 4.55 2dhiA4 SER 112 HB2 0.08 -0.06 0.22 -0.04 3.95 4.15 2dhiA4 SER 112 HB3 0.09 0.03 0.24 -0.04 3.93 4.25 2dhiA4 ARG 113 H 0.03 0.22 -0.92 -0.55 8.46 7.23 2dhiA4 ARG 113 HA -0.03 0.00 0.39 -0.75 4.34 3.94 2dhiA4 ARG 113 HB2 0.01 0.12 0.01 -0.04 1.90 2.00 2dhiA4 ARG 113 HB3 -0.01 -0.02 -0.02 -0.04 1.80 1.70 2dhiA4 ARG 113 HG2 -0.01 -0.04 -0.20 -0.04 1.67 1.38 2dhiA4 ARG 113 HG3 0.02 0.17 -0.17 -0.04 1.67 1.65 2dhiA4 ARG 113 HD2 0.00 0.00 -0.10 -0.04 3.22 3.08 2dhiA4 ARG 113 HD3 0.01 -0.12 -0.14 -0.04 3.22 2.92 2dhiA4 THR 114 H 0.02 0.35 -0.08 -0.55 8.28 8.02 2dhiA4 THR 114 HA 0.00 0.15 0.80 -0.75 4.39 4.59 2dhiA4 THR 114 HB 0.01 -0.03 0.04 -0.04 4.32 4.30 2dhiA4 THR 114 HG23 0.02 0.07 0.10 -0.04 1.22 1.37 2dhiA4 SER 115 H 0.02 0.39 -0.06 -0.55 8.46 8.27 2dhiA4 SER 115 HA 0.03 0.09 0.91 -0.75 4.49 4.77 2dhiA4 SER 115 HB2 0.04 -0.07 -0.00 -0.04 3.95 3.87 2dhiA4 SER 115 HB3 0.03 -0.02 -0.05 -0.04 3.93 3.85 2dhiA4 GLY 116 H 0.04 0.11 -0.11 -0.55 8.43 7.91 2dhiA4 GLY 116 HA2 0.09 0.17 0.53 -0.51 4.01 4.28 2dhiA4 GLY 116 HA3 0.05 0.15 0.29 -0.51 4.01 3.99 2dhiA4 PRO 117 HA 0.07 0.01 0.48 -0.51 4.44 4.50 2dhiA4 PRO 117 HB2 0.04 0.04 0.15 -0.04 2.28 2.47 2dhiA4 PRO 117 HB3 0.07 -0.00 0.13 -0.04 2.02 2.17 2dhiA4 PRO 117 HG2 0.03 0.07 0.10 -0.04 2.03 2.18 2dhiA4 PRO 117 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 2dhiA4 PRO 117 HD2 0.03 0.16 0.04 -0.04 3.68 3.86 2dhiA4 PRO 117 HD3 0.04 0.17 0.13 -0.04 3.65 3.95 2dhiA4 SER 118 H 0.06 0.29 0.34 -0.55 8.46 8.60 2dhiA4 SER 118 HA 0.04 -0.02 0.31 -0.75 4.49 4.06 2dhiA4 SER 118 HB2 0.03 -0.08 -0.20 -0.04 3.95 3.65 2dhiA4 SER 118 HB3 0.03 0.24 0.29 -0.04 3.93 4.45 2dhiA4 SER 119 H 0.04 0.22 -0.19 -0.55 8.46 7.98 2dhiA4 SER 119 HA 0.02 0.13 0.27 -0.75 4.49 4.16 2dhiA4 SER 119 HB2 0.03 0.07 -0.01 -0.04 3.95 3.99 2dhiA4 SER 119 HB3 0.04 -0.17 0.07 -0.04 3.93 3.83 2dhiA4 GLY 120 H 0.02 0.04 -0.20 -0.55 8.43 7.76 2dhiA4 GLY 120 HA2 0.02 0.01 0.08 -0.51 4.01 3.61 2dhiA4 GLY 120 HA3 0.01 0.29 0.61 -0.51 4.01 4.42