============================================================================= 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 -11.089 -5.463 -5.413 -99.200 -91.000 TRP 13 1.040 1.805 -7.380 -9.641 -99.200 -91.000 TRP6 13 1.020 1.659 -9.004 -7.937 -99.200 -91.000 TRP 24 1.040 11.432 -3.180 1.525 -99.200 -91.000 TRP6 24 1.020 9.567 -1.735 1.553 -99.200 -91.000 TRP 28 1.040 -3.782 -7.526 -6.986 -99.200 -91.000 TRP6 28 1.020 -2.737 -6.447 -8.805 -99.200 -91.000 PHE 29 1.000 -0.464 -3.443 -0.899 -99.200 -91.000 TRP 32 1.040 -12.407 -3.412 -1.293 -99.200 -91.000 TRP6 32 1.020 -14.280 -4.766 -0.814 -99.200 -91.000 HIS 36 0.900 -13.949 -0.946 4.603 -99.200 -91.000 TYR 39 0.840 -2.668 -5.529 2.742 -99.200 -91.000 TYR 40 0.840 -7.269 -10.405 -2.508 -99.200 -91.000 HIS 53 0.900 -12.489 2.212 5.791 -99.200 -91.000 HIS 65 0.900 13.950 12.029 1.602 -99.200 -91.000 TRP 105 1.040 -0.681 2.178 -5.546 -99.200 -91.000 TRP6 105 1.020 -2.834 1.349 -5.054 -99.200 -91.000 PHE 107 1.000 -0.686 12.836 -7.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhiA15 GLY 1 HA2 0.01 -0.11 0.20 -0.51 4.01 3.60 2dhiA15 GLY 1 HA3 0.01 -0.01 0.10 -0.51 4.01 3.60 2dhiA15 SER 2 H 0.01 0.05 0.05 -0.55 8.46 8.02 2dhiA15 SER 2 HA -0.00 -0.04 0.39 -0.75 4.49 4.09 2dhiA15 SER 2 HB2 0.00 -0.04 0.12 -0.04 3.95 3.99 2dhiA15 SER 2 HB3 -0.01 0.09 -0.04 -0.04 3.93 3.94 2dhiA15 SER 3 H -0.01 0.03 0.23 -0.55 8.46 8.17 2dhiA15 SER 3 HA -0.01 0.08 0.48 -0.75 4.49 4.29 2dhiA15 SER 3 HB2 -0.01 0.05 0.14 -0.04 3.95 4.09 2dhiA15 SER 3 HB3 -0.01 -0.05 0.16 -0.04 3.93 3.99 2dhiA15 GLY 4 H -0.02 0.12 0.17 -0.55 8.43 8.15 2dhiA15 GLY 4 HA2 -0.04 -0.08 0.34 -0.51 4.01 3.72 2dhiA15 GLY 4 HA3 -0.04 0.22 0.77 -0.51 4.01 4.45 2dhiA15 SER 5 H -0.09 0.06 0.12 -0.55 8.46 8.00 2dhiA15 SER 5 HA -0.08 0.17 0.62 -0.75 4.49 4.44 2dhiA15 SER 5 HB2 -0.11 -0.01 0.07 -0.04 3.95 3.86 2dhiA15 SER 5 HB3 -0.24 0.00 -0.08 -0.04 3.93 3.57 2dhiA15 SER 6 H -0.32 0.15 0.06 -0.55 8.46 7.80 2dhiA15 SER 6 HA -0.28 0.17 0.81 -0.75 4.49 4.43 2dhiA15 SER 6 HB2 -0.84 -0.02 0.14 -0.04 3.95 3.19 2dhiA15 SER 6 HB3 -1.09 0.00 0.02 -0.04 3.93 2.82 2dhiA15 GLY 7 H -0.28 0.22 0.05 -0.55 8.43 7.87 2dhiA15 GLY 7 HA2 -0.47 -0.02 0.29 -0.51 4.01 3.30 2dhiA15 GLY 7 HA3 -0.22 0.04 0.27 -0.51 4.01 3.59 2dhiA15 PHE 8 H -0.40 0.07 0.14 -0.55 8.34 7.59 2dhiA15 PHE 8 HA -0.16 0.13 0.87 -0.75 4.62 4.71 2dhiA15 PHE 8 HB2 0.01 -0.08 -0.01 -0.04 3.15 3.03 2dhiA15 PHE 8 HB3 0.05 0.05 -0.04 -0.04 3.06 3.08 2dhiA15 PHE 8 HD2 -0.38 -0.02 -0.15 -0.04 7.28 6.69 2dhiA15 PHE 8 HE2 -0.57 -0.06 -0.04 -0.04 7.38 6.68 2dhiA15 PHE 8 HZ 0.09 -0.05 -0.03 -0.04 7.32 7.29 2dhiA15 VAL 9 H 0.21 0.43 0.11 -0.55 8.24 8.43 2dhiA15 VAL 9 HA 0.06 0.03 0.29 -0.75 4.13 3.75 2dhiA15 VAL 9 HB 0.14 -0.14 0.02 -0.04 2.12 2.10 2dhiA15 VAL 9 HG13 0.05 0.00 -0.11 -0.04 0.97 0.86 2dhiA15 VAL 9 HG23 0.16 0.00 -0.36 -0.04 0.95 0.72 2dhiA15 LYS 10 H 0.13 0.10 0.04 -0.55 8.42 8.13 2dhiA15 LYS 10 HA -0.09 0.23 0.83 -0.75 4.32 4.54 2dhiA15 LYS 10 HB2 -0.26 0.08 -0.16 -0.04 1.87 1.48 2dhiA15 LYS 10 HB3 -0.45 -0.07 -0.04 -0.04 1.79 1.20 2dhiA15 LYS 10 HG2 -1.07 -0.03 -0.27 -0.04 1.46 0.04 2dhiA15 LYS 10 HG3 -0.45 0.04 0.02 -0.04 1.46 1.03 2dhiA15 LYS 10 HD2 -0.56 0.05 -0.12 -0.04 1.69 1.01 2dhiA15 LYS 10 HD3 -1.26 -0.01 -0.16 -0.04 1.68 0.21 2dhiA15 LYS 10 HE2 -1.24 -0.06 -0.23 -0.04 2.99 1.42 2dhiA15 LYS 10 HE3 -2.55 -0.04 -0.19 -0.04 2.99 0.17 2dhiA15 SER 11 H -0.13 0.25 0.13 -0.55 8.46 8.17 2dhiA15 SER 11 HA -0.04 0.25 0.86 -0.75 4.49 4.80 2dhiA15 SER 11 HB2 -0.23 0.04 0.08 -0.04 3.95 3.81 2dhiA15 SER 11 HB3 0.16 0.02 -0.14 -0.04 3.93 3.93 2dhiA15 GLY 12 H -0.45 0.40 0.24 -0.55 8.43 8.07 2dhiA15 GLY 12 HA2 -0.03 0.09 0.57 -0.51 4.01 4.12 2dhiA15 GLY 12 HA3 0.15 0.03 0.30 -0.51 4.01 3.98 2dhiA15 TRP 13 H 0.47 0.12 0.19 -0.55 7.97 8.20 2dhiA15 TRP 13 HA 0.43 0.19 0.74 -0.75 4.62 5.23 2dhiA15 TRP 13 HB2 0.27 -0.05 0.21 -0.04 3.23 3.63 2dhiA15 TRP 13 HB3 0.24 0.04 0.02 -0.04 3.23 3.48 2dhiA15 TRP 13 HD1 0.32 0.00 0.05 -0.04 7.22 7.55 2dhiA15 TRP 13 HE1 0.00 0.02 -0.00 -0.04 10.20 10.17 2dhiA15 TRP 13 HE3 0.35 0.18 0.03 -0.04 7.59 8.12 2dhiA15 TRP 13 HZ2 -0.10 -0.05 0.03 -0.04 7.44 7.28 2dhiA15 TRP 13 HZ3 0.26 0.09 -0.37 -0.04 7.13 7.07 2dhiA15 TRP 13 HH2 0.09 -0.28 0.06 -0.04 7.19 7.02 2dhiA15 LEU 14 H 0.57 0.61 0.42 -0.55 8.37 9.42 2dhiA15 LEU 14 HA 0.15 0.15 0.73 -0.75 4.35 4.63 2dhiA15 LEU 14 HB2 -0.47 -0.01 -0.09 -0.04 1.64 1.03 2dhiA15 LEU 14 HB3 -0.30 -0.01 -0.05 -0.04 1.64 1.24 2dhiA15 LEU 14 HG 0.01 -0.02 -0.87 -0.04 1.64 0.72 2dhiA15 LEU 14 HD13 -1.42 -0.01 -0.19 -0.04 0.93 -0.73 2dhiA15 LEU 14 HD23 0.12 -0.02 -0.00 -0.04 0.89 0.95 2dhiA15 LEU 15 H 0.10 0.48 0.25 -0.55 8.37 8.66 2dhiA15 LEU 15 HA 0.30 0.24 0.69 -0.75 4.35 4.82 2dhiA15 LEU 15 HB2 0.29 -0.01 0.04 -0.04 1.64 1.92 2dhiA15 LEU 15 HB3 0.45 -0.07 -0.16 -0.04 1.64 1.82 2dhiA15 LEU 15 HG 0.11 -0.05 -0.07 -0.04 1.64 1.59 2dhiA15 LEU 15 HD13 -0.12 0.02 -0.09 -0.04 0.93 0.70 2dhiA15 LEU 15 HD23 0.13 0.01 -0.27 -0.04 0.89 0.72 2dhiA15 ARG 16 H 0.27 0.62 0.35 -0.55 8.46 9.14 2dhiA15 ARG 16 HA 0.08 0.29 0.87 -0.75 4.34 4.83 2dhiA15 ARG 16 HB2 0.23 0.02 -0.23 -0.04 1.90 1.88 2dhiA15 ARG 16 HB3 0.09 0.02 0.04 -0.04 1.80 1.92 2dhiA15 ARG 16 HG2 -0.06 -0.03 -0.38 -0.04 1.67 1.16 2dhiA15 ARG 16 HG3 -0.06 -0.02 -0.09 -0.04 1.67 1.46 2dhiA15 ARG 16 HD2 -0.16 -0.03 -0.13 -0.04 3.22 2.86 2dhiA15 ARG 16 HD3 -0.22 0.01 -0.15 -0.04 3.22 2.81 2dhiA15 GLN 17 H -0.48 0.45 0.21 -0.55 8.47 8.11 2dhiA15 GLN 17 HA -0.44 0.35 0.81 -0.75 4.36 4.33 2dhiA15 GLN 17 HB2 -1.84 0.03 0.04 -0.04 2.15 0.33 2dhiA15 GLN 17 HB3 -0.63 -0.05 0.18 -0.04 2.02 1.48 2dhiA15 GLN 17 HG2 -0.41 0.08 -0.15 -0.04 2.40 1.89 2dhiA15 GLN 17 HG3 -0.89 -0.10 -0.33 -0.04 2.39 1.03 2dhiA15 GLN 17 HE21 -1.10 0.01 -0.10 -0.04 6.97 5.73 2dhiA15 GLN 17 HE22 -0.17 -0.03 -0.06 -0.04 7.69 7.40 2dhiA15 SER 18 H -0.15 0.28 0.25 -0.55 8.46 8.30 2dhiA15 SER 18 HA -0.09 0.17 0.55 -0.75 4.49 4.38 2dhiA15 SER 18 HB2 -0.04 0.18 0.15 -0.04 3.95 4.20 2dhiA15 SER 18 HB3 -0.05 -0.32 0.14 -0.04 3.93 3.66 2dhiA15 THR 19 H -0.05 0.14 0.22 -0.55 8.28 8.04 2dhiA15 THR 19 HA -0.07 0.26 0.79 -0.75 4.39 4.62 2dhiA15 THR 19 HB -0.03 0.01 0.04 -0.04 4.32 4.30 2dhiA15 THR 19 HG23 -0.04 0.02 0.09 -0.04 1.22 1.26 2dhiA15 ILE 20 H -0.04 -0.09 0.08 -0.55 8.25 7.66 2dhiA15 ILE 20 HA -0.02 0.28 0.81 -0.75 4.18 4.49 2dhiA15 ILE 20 HB -0.01 -0.05 0.09 -0.04 1.89 1.87 2dhiA15 ILE 20 HG12 -0.01 0.06 0.01 -0.04 1.49 1.51 2dhiA15 ILE 20 HG13 -0.02 0.09 -0.09 -0.04 1.21 1.15 2dhiA15 ILE 20 HG23 -0.01 0.03 0.00 -0.04 0.93 0.91 2dhiA15 ILE 20 HD13 -0.02 -0.02 0.05 -0.04 0.88 0.85 2dhiA15 LEU 21 H -0.03 -0.10 -0.01 -0.55 8.37 7.68 2dhiA15 LEU 21 HA -0.01 0.22 0.57 -0.75 4.35 4.37 2dhiA15 LEU 21 HB2 -0.03 -0.09 0.08 -0.04 1.64 1.56 2dhiA15 LEU 21 HB3 -0.01 0.07 0.02 -0.04 1.64 1.68 2dhiA15 LEU 21 HG 0.01 0.07 -0.01 -0.04 1.64 1.67 2dhiA15 LEU 21 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2dhiA15 LEU 21 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 2dhiA15 LYS 22 H -0.06 -0.08 -0.57 -0.55 8.42 7.16 2dhiA15 LYS 22 HA -0.10 0.13 0.21 -0.75 4.32 3.81 2dhiA15 LYS 22 HB2 -0.03 0.05 -0.43 -0.04 1.87 1.42 2dhiA15 LYS 22 HB3 -0.04 -0.01 0.16 -0.04 1.79 1.87 2dhiA15 LYS 22 HG2 -0.05 0.06 -0.16 -0.04 1.46 1.28 2dhiA15 LYS 22 HG3 -0.03 -0.00 -0.06 -0.04 1.46 1.32 2dhiA15 LYS 22 HD2 -0.05 -0.02 0.00 -0.04 1.69 1.58 2dhiA15 LYS 22 HD3 -0.07 0.03 0.01 -0.04 1.68 1.61 2dhiA15 LYS 22 HE2 -0.04 0.04 0.02 -0.04 2.99 2.98 2dhiA15 LYS 22 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 2dhiA15 ARG 23 H -0.12 0.04 -0.26 -0.55 8.46 7.56 2dhiA15 ARG 23 HA -0.06 0.09 0.45 -0.75 4.34 4.06 2dhiA15 ARG 23 HB2 0.06 -0.07 0.12 -0.04 1.90 1.97 2dhiA15 ARG 23 HB3 0.01 0.28 -0.26 -0.04 1.80 1.78 2dhiA15 ARG 23 HG2 -0.00 -0.17 -0.25 -0.04 1.67 1.21 2dhiA15 ARG 23 HG3 0.05 0.05 -0.45 -0.04 1.67 1.28 2dhiA15 ARG 23 HD2 0.03 -0.08 -0.07 -0.04 3.22 3.07 2dhiA15 ARG 23 HD3 0.04 -0.02 -0.04 -0.04 3.22 3.16 2dhiA15 TRP 24 H 0.24 0.16 0.10 -0.55 7.97 7.93 2dhiA15 TRP 24 HA 0.01 0.09 0.43 -0.75 4.62 4.40 2dhiA15 TRP 24 HB2 0.00 -0.01 0.14 -0.04 3.23 3.33 2dhiA15 TRP 24 HB3 0.01 -0.02 -0.08 -0.04 3.23 3.10 2dhiA15 TRP 24 HD1 -0.01 -0.02 -0.02 -0.04 7.22 7.13 2dhiA15 TRP 24 HE1 -0.02 0.33 -0.05 -0.04 10.20 10.43 2dhiA15 TRP 24 HE3 -0.01 -0.14 -0.34 -0.04 7.59 7.07 2dhiA15 TRP 24 HZ2 -0.03 0.04 -0.20 -0.04 7.44 7.20 2dhiA15 TRP 24 HZ3 -0.06 -0.09 -0.39 -0.04 7.13 6.54 2dhiA15 TRP 24 HH2 -0.06 -0.02 -0.51 -0.04 7.19 6.56 2dhiA15 LYS 25 H 0.16 0.47 0.28 -0.55 8.42 8.78 2dhiA15 LYS 25 HA 0.14 0.16 1.00 -0.75 4.32 4.86 2dhiA15 LYS 25 HB2 0.10 0.06 0.08 -0.04 1.87 2.07 2dhiA15 LYS 25 HB3 0.07 -0.00 -0.04 -0.04 1.79 1.78 2dhiA15 LYS 25 HG2 0.04 0.16 0.27 -0.04 1.46 1.88 2dhiA15 LYS 25 HG3 0.12 -0.10 0.18 -0.04 1.46 1.61 2dhiA15 LYS 25 HD2 0.10 0.08 -0.02 -0.04 1.69 1.81 2dhiA15 LYS 25 HD3 0.05 -0.04 0.03 -0.04 1.68 1.68 2dhiA15 LYS 25 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 2dhiA15 LYS 25 HE3 0.06 0.00 -0.03 -0.04 2.99 2.98 2dhiA15 LYS 26 H 0.13 0.14 0.17 -0.55 8.42 8.31 2dhiA15 LYS 26 HA 0.28 0.05 0.45 -0.75 4.32 4.34 2dhiA15 LYS 26 HB2 0.05 -0.00 0.11 -0.04 1.87 1.99 2dhiA15 LYS 26 HB3 0.04 0.00 0.10 -0.04 1.79 1.90 2dhiA15 LYS 26 HG2 -0.34 -0.03 -0.02 -0.04 1.46 1.03 2dhiA15 LYS 26 HG3 0.42 0.07 -0.04 -0.04 1.46 1.87 2dhiA15 LYS 26 HD2 0.32 -0.06 -0.19 -0.04 1.69 1.72 2dhiA15 LYS 26 HD3 0.19 -0.01 -0.20 -0.04 1.68 1.62 2dhiA15 LYS 26 HE2 0.04 0.03 -0.09 -0.04 2.99 2.93 2dhiA15 LYS 26 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 2dhiA15 ASN 27 H 0.54 0.62 0.42 -0.55 8.53 9.56 2dhiA15 ASN 27 HA 0.52 0.27 0.74 -0.75 4.76 5.53 2dhiA15 ASN 27 HB2 0.28 -0.01 -0.04 -0.04 2.88 3.06 2dhiA15 ASN 27 HB3 0.11 0.07 0.11 -0.04 2.79 3.04 2dhiA15 ASN 27 HD21 0.22 0.13 0.25 -0.04 7.03 7.59 2dhiA15 ASN 27 HD22 0.15 -0.12 -0.02 -0.04 7.74 7.71 2dhiA15 TRP 28 H 0.29 0.51 0.08 -0.55 7.97 8.30 2dhiA15 TRP 28 HA -0.27 0.18 0.98 -0.75 4.62 4.76 2dhiA15 TRP 28 HB2 -0.66 -0.11 -0.25 -0.04 3.23 2.17 2dhiA15 TRP 28 HB3 -0.07 -0.11 -0.02 -0.04 3.23 3.00 2dhiA15 TRP 28 HD1 -0.03 -0.06 -0.17 -0.04 7.22 6.92 2dhiA15 TRP 28 HE1 0.00 0.03 -0.09 -0.04 10.20 10.09 2dhiA15 TRP 28 HE3 -2.16 -0.01 -0.14 -0.04 7.59 5.24 2dhiA15 TRP 28 HZ2 -0.03 0.04 -0.09 -0.04 7.44 7.31 2dhiA15 TRP 28 HZ3 -0.83 -0.09 -0.13 -0.04 7.13 6.04 2dhiA15 TRP 28 HH2 -0.09 0.05 -0.16 -0.04 7.19 6.96 2dhiA15 PHE 29 H -0.37 0.39 0.26 -0.55 8.34 8.06 2dhiA15 PHE 29 HA -0.10 0.14 0.90 -0.75 4.62 4.80 2dhiA15 PHE 29 HB2 -0.52 0.05 0.06 -0.04 3.15 2.69 2dhiA15 PHE 29 HB3 -0.49 -0.00 -0.08 -0.04 3.06 2.45 2dhiA15 PHE 29 HD2 -0.27 0.02 -0.20 -0.04 7.28 6.79 2dhiA15 PHE 29 HE2 -0.43 0.07 -0.23 -0.04 7.38 6.75 2dhiA15 PHE 29 HZ -0.45 0.00 -0.22 -0.04 7.32 6.62 2dhiA15 ASP 30 H 0.01 0.23 0.08 -0.55 8.40 8.17 2dhiA15 ASP 30 HA 0.05 0.26 0.86 -0.75 4.63 5.05 2dhiA15 ASP 30 HB2 -0.44 0.10 0.14 -0.04 2.71 2.47 2dhiA15 ASP 30 HB3 -0.82 0.01 0.02 -0.04 2.70 1.87 2dhiA15 LEU 31 H 0.30 0.51 0.26 -0.55 8.37 8.90 2dhiA15 LEU 31 HA 0.33 0.14 0.80 -0.75 4.35 4.87 2dhiA15 LEU 31 HB2 0.47 -0.02 0.08 -0.04 1.64 2.12 2dhiA15 LEU 31 HB3 0.28 -0.20 0.13 -0.04 1.64 1.81 2dhiA15 LEU 31 HG 0.28 0.16 -0.01 -0.04 1.64 2.03 2dhiA15 LEU 31 HD13 0.23 0.01 -0.08 -0.04 0.93 1.04 2dhiA15 LEU 31 HD23 0.20 -0.00 -0.07 -0.04 0.89 0.97 2dhiA15 TRP 32 H 0.52 0.64 0.23 -0.55 7.97 8.81 2dhiA15 TRP 32 HA 0.27 0.24 0.86 -0.75 4.62 5.24 2dhiA15 TRP 32 HB2 0.18 0.03 0.15 -0.04 3.23 3.54 2dhiA15 TRP 32 HB3 0.17 -0.17 0.15 -0.04 3.23 3.34 2dhiA15 TRP 32 HD1 -0.03 0.02 -0.18 -0.04 7.22 6.98 2dhiA15 TRP 32 HE1 -0.26 0.02 -0.07 -0.04 10.20 9.85 2dhiA15 TRP 32 HE3 0.08 -0.08 0.01 -0.04 7.59 7.56 2dhiA15 TRP 32 HZ2 0.17 0.00 -0.05 -0.04 7.44 7.53 2dhiA15 TRP 32 HZ3 0.02 0.02 -0.02 -0.04 7.13 7.11 2dhiA15 TRP 32 HH2 0.07 0.01 -0.02 -0.04 7.19 7.21 2dhiA15 SER 33 H 0.28 0.28 0.19 -0.55 8.46 8.67 2dhiA15 SER 33 HA 0.16 0.14 0.48 -0.75 4.49 4.52 2dhiA15 SER 33 HB2 0.09 0.06 0.09 -0.04 3.95 4.15 2dhiA15 SER 33 HB3 0.14 -0.03 0.12 -0.04 3.93 4.13 2dhiA15 ASP 34 H 0.38 0.02 -0.13 -0.55 8.40 8.12 2dhiA15 ASP 34 HA 0.19 0.25 0.59 -0.75 4.63 4.90 2dhiA15 ASP 34 HB2 0.30 0.03 0.13 -0.04 2.71 3.13 2dhiA15 ASP 34 HB3 0.22 0.07 0.08 -0.04 2.70 3.03 2dhiA15 GLY 35 H 0.29 0.24 -0.77 -0.55 8.43 7.64 2dhiA15 GLY 35 HA2 0.19 0.10 0.29 -0.51 4.01 4.07 2dhiA15 GLY 35 HA3 0.18 0.22 0.73 -0.51 4.01 4.62 2dhiA15 HIS 36 H 0.26 0.03 -0.50 -0.55 8.41 7.65 2dhiA15 HIS 36 HA -0.11 -0.03 0.40 -0.75 4.63 4.13 2dhiA15 HIS 36 HB2 -0.36 -0.09 0.05 -0.04 3.26 2.82 2dhiA15 HIS 36 HB3 -0.84 0.07 -0.12 -0.04 3.20 2.27 2dhiA15 HIS 36 HD2 -0.50 -0.00 -0.12 -0.04 6.97 6.30 2dhiA15 HIS 36 HE1 -0.28 0.05 -0.02 -0.04 7.75 7.46 2dhiA15 LEU 37 H -0.02 0.38 0.31 -0.55 8.37 8.49 2dhiA15 LEU 37 HA 0.14 0.18 1.09 -0.75 4.35 5.01 2dhiA15 LEU 37 HB2 0.13 0.02 0.00 -0.04 1.64 1.75 2dhiA15 LEU 37 HB3 0.09 0.25 0.21 -0.04 1.64 2.16 2dhiA15 LEU 37 HG 0.24 -0.05 -0.35 -0.04 1.64 1.43 2dhiA15 LEU 37 HD13 0.14 -0.04 -0.20 -0.04 0.93 0.79 2dhiA15 LEU 37 HD23 0.11 -0.01 -0.13 -0.04 0.89 0.82 2dhiA15 ILE 38 H 0.05 0.64 0.29 -0.55 8.25 8.67 2dhiA15 ILE 38 HA -0.39 0.14 1.01 -0.75 4.18 4.19 2dhiA15 ILE 38 HB -0.00 0.02 0.07 -0.04 1.89 1.94 2dhiA15 ILE 38 HG12 -0.38 0.02 -0.08 -0.04 1.49 1.01 2dhiA15 ILE 38 HG13 -0.52 -0.12 -0.60 -0.04 1.21 -0.07 2dhiA15 ILE 38 HG23 -0.47 0.02 -0.05 -0.04 0.93 0.39 2dhiA15 ILE 38 HD13 -0.43 0.00 -0.10 -0.04 0.88 0.30 2dhiA15 TYR 39 H -1.06 0.31 0.25 -0.55 8.29 7.23 2dhiA15 TYR 39 HA -0.27 0.26 1.19 -0.75 4.56 4.99 2dhiA15 TYR 39 HB2 -0.77 0.08 -0.04 -0.04 3.06 2.29 2dhiA15 TYR 39 HB3 -1.44 -0.10 -0.04 -0.04 2.98 1.37 2dhiA15 TYR 39 HD2 -0.32 -0.01 -0.19 -0.04 7.15 6.59 2dhiA15 TYR 39 HE2 -0.11 0.03 -0.16 -0.04 6.85 6.57 2dhiA15 TYR 40 H 0.27 0.67 0.35 -0.55 8.29 9.03 2dhiA15 TYR 40 HA -0.00 -0.01 0.99 -0.75 4.56 4.78 2dhiA15 TYR 40 HB2 0.17 0.07 0.03 -0.04 3.06 3.29 2dhiA15 TYR 40 HB3 0.08 -0.19 0.00 -0.04 2.98 2.83 2dhiA15 TYR 40 HD2 0.12 -0.06 -0.39 -0.04 7.15 6.78 2dhiA15 TYR 40 HE2 0.06 0.08 -0.19 -0.04 6.85 6.75 2dhiA15 ASP 41 H 0.21 0.35 0.19 -0.55 8.40 8.61 2dhiA15 ASP 41 HA 0.16 0.13 0.53 -0.75 4.63 4.69 2dhiA15 ASP 41 HB2 0.10 0.14 0.17 -0.04 2.71 3.09 2dhiA15 ASP 41 HB3 0.14 -0.14 0.16 -0.04 2.70 2.82 2dhiA15 ASP 42 H 0.22 0.06 0.01 -0.55 8.40 8.14 2dhiA15 ASP 42 HA 0.57 0.20 0.38 -0.75 4.63 5.02 2dhiA15 ASP 42 HB2 0.18 -0.06 -0.08 -0.04 2.71 2.70 2dhiA15 ASP 42 HB3 0.33 -0.10 0.15 -0.04 2.70 3.04 2dhiA15 GLN 43 H 0.48 0.24 0.09 -0.55 8.47 8.74 2dhiA15 GLN 43 HA -0.78 0.09 0.28 -0.75 4.36 3.21 2dhiA15 GLN 43 HB2 -0.23 0.08 0.04 -0.04 2.15 2.00 2dhiA15 GLN 43 HB3 0.20 0.02 0.11 -0.04 2.02 2.31 2dhiA15 GLN 43 HG2 -0.02 0.06 -0.28 -0.04 2.40 2.12 2dhiA15 GLN 43 HG3 0.01 0.07 -0.06 -0.04 2.39 2.36 2dhiA15 GLN 43 HE21 0.05 0.00 -0.05 -0.04 6.97 6.94 2dhiA15 GLN 43 HE22 0.10 0.08 -0.00 -0.04 7.69 7.82 2dhiA15 THR 44 H 0.02 -0.05 -0.77 -0.55 8.28 6.93 2dhiA15 THR 44 HA -0.05 0.10 0.27 -0.75 4.39 3.96 2dhiA15 THR 44 HB 0.01 -0.02 0.00 -0.04 4.32 4.27 2dhiA15 THR 44 HG23 0.03 0.03 0.00 -0.04 1.22 1.23 2dhiA15 ARG 45 H -0.12 0.59 -0.33 -0.55 8.46 8.05 2dhiA15 ARG 45 HA -0.86 -0.07 0.20 -0.75 4.34 2.86 2dhiA15 ARG 45 HB2 -0.28 0.20 -0.33 -0.04 1.90 1.46 2dhiA15 ARG 45 HB3 -0.43 -0.02 0.19 -0.04 1.80 1.50 2dhiA15 ARG 45 HG2 -0.43 -0.08 -0.03 -0.04 1.67 1.08 2dhiA15 ARG 45 HG3 -0.49 0.06 -0.06 -0.04 1.67 1.14 2dhiA15 ARG 45 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.15 2dhiA15 ARG 45 HD3 0.40 -0.02 -0.06 -0.04 3.22 3.51 2dhiA15 GLN 46 H 0.02 -0.21 -0.61 -0.55 8.47 7.12 2dhiA15 GLN 46 HA 0.07 0.27 0.90 -0.75 4.36 4.85 2dhiA15 GLN 46 HB2 0.03 0.03 0.05 -0.04 2.15 2.22 2dhiA15 GLN 46 HB3 0.00 0.19 -0.08 -0.04 2.02 2.09 2dhiA15 GLN 46 HG2 0.05 -0.21 -0.05 -0.04 2.40 2.15 2dhiA15 GLN 46 HG3 0.05 0.03 -0.33 -0.04 2.39 2.10 2dhiA15 GLN 46 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 2dhiA15 GLN 46 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 2dhiA15 SER 47 H 0.15 -0.13 -0.02 -0.55 8.46 7.91 2dhiA15 SER 47 HA 0.09 0.28 0.79 -0.75 4.49 4.90 2dhiA15 SER 47 HB2 0.10 -0.16 0.19 -0.04 3.95 4.04 2dhiA15 SER 47 HB3 0.07 0.10 0.12 -0.04 3.93 4.17 2dhiA15 ILE 48 H 0.13 0.34 -0.18 -0.55 8.25 7.99 2dhiA15 ILE 48 HA -0.40 -0.05 0.31 -0.75 4.18 3.28 2dhiA15 ILE 48 HB -0.10 0.01 0.03 -0.04 1.89 1.79 2dhiA15 ILE 48 HG12 -0.50 0.01 -0.12 -0.04 1.49 0.85 2dhiA15 ILE 48 HG13 0.20 -0.01 -0.13 -0.04 1.21 1.23 2dhiA15 ILE 48 HG23 -0.37 0.02 -0.22 -0.04 0.93 0.32 2dhiA15 ILE 48 HD13 0.04 0.01 -0.05 -0.04 0.88 0.84 2dhiA15 GLU 49 H -0.29 0.36 0.49 -0.55 8.60 8.62 2dhiA15 GLU 49 HA -0.06 0.10 0.59 -0.75 4.29 4.16 2dhiA15 GLU 49 HB2 -0.08 0.12 -0.06 -0.04 2.09 2.03 2dhiA15 GLU 49 HB3 0.02 -0.03 -0.08 -0.04 1.99 1.86 2dhiA15 GLU 49 HG2 0.06 -0.11 -0.24 -0.04 2.34 2.01 2dhiA15 GLU 49 HG3 0.10 0.06 -0.21 -0.04 2.34 2.25 2dhiA15 ASP 50 H -0.69 0.33 0.24 -0.55 8.40 7.73 2dhiA15 ASP 50 HA -0.27 0.18 0.54 -0.75 4.63 4.33 2dhiA15 ASP 50 HB2 -0.10 0.02 -0.31 -0.04 2.71 2.29 2dhiA15 ASP 50 HB3 -0.40 -0.04 -0.09 -0.04 2.70 2.14 2dhiA15 LYS 51 H -0.25 0.24 0.16 -0.55 8.42 8.03 2dhiA15 LYS 51 HA -0.38 0.20 0.96 -0.75 4.32 4.34 2dhiA15 LYS 51 HB2 -0.31 0.05 -0.06 -0.04 1.87 1.51 2dhiA15 LYS 51 HB3 -0.21 -0.02 0.02 -0.04 1.79 1.53 2dhiA15 LYS 51 HG2 -0.15 -0.03 -0.42 -0.04 1.46 0.82 2dhiA15 LYS 51 HG3 -0.28 0.04 -0.07 -0.04 1.46 1.11 2dhiA15 LYS 51 HD2 -0.20 0.00 -0.07 -0.04 1.69 1.39 2dhiA15 LYS 51 HD3 -0.21 -0.02 -0.10 -0.04 1.68 1.30 2dhiA15 LYS 51 HE2 -0.56 -0.03 -0.10 -0.04 2.99 2.26 2dhiA15 LYS 51 HE3 -0.34 0.02 -0.08 -0.04 2.99 2.55 2dhiA15 VAL 52 H -0.10 0.81 0.36 -0.55 8.24 8.76 2dhiA15 VAL 52 HA -0.02 0.07 0.74 -0.75 4.13 4.17 2dhiA15 VAL 52 HB 0.12 -0.03 -0.03 -0.04 2.12 2.13 2dhiA15 VAL 52 HG13 0.04 0.02 -0.08 -0.04 0.97 0.90 2dhiA15 VAL 52 HG23 0.04 0.01 -0.09 -0.04 0.95 0.86 2dhiA15 HIS 53 H 0.05 0.13 0.18 -0.55 8.41 8.22 2dhiA15 HIS 53 HA -0.18 0.10 0.72 -0.75 4.63 4.51 2dhiA15 HIS 53 HB2 -0.22 0.07 0.09 -0.04 3.26 3.17 2dhiA15 HIS 53 HB3 -0.15 -0.29 0.02 -0.04 3.20 2.74 2dhiA15 HIS 53 HD2 -0.27 0.14 -0.51 -0.04 6.97 6.29 2dhiA15 HIS 53 HE1 -0.20 0.08 -0.01 -0.04 7.75 7.58 2dhiA15 MET 54 H -0.05 0.24 0.09 -0.55 8.47 8.20 2dhiA15 MET 54 HA -0.02 0.13 0.90 -0.75 4.52 4.77 2dhiA15 MET 54 HB2 0.01 0.12 0.20 -0.04 2.15 2.44 2dhiA15 MET 54 HB3 -0.02 0.10 0.00 -0.04 2.03 2.07 2dhiA15 MET 54 HG2 0.07 -0.02 -0.08 -0.04 2.63 2.55 2dhiA15 MET 54 HG3 0.08 -0.00 0.00 -0.04 2.56 2.60 2dhiA15 MET 54 HE3 0.01 0.03 -0.11 -0.04 2.10 1.98 2dhiA15 PRO 55 HA -0.11 0.20 0.43 -0.51 4.44 4.45 2dhiA15 PRO 55 HB2 -0.16 0.04 0.16 -0.04 2.28 2.28 2dhiA15 PRO 55 HB3 -0.10 0.18 0.29 -0.04 2.02 2.35 2dhiA15 PRO 55 HG2 -0.60 -0.03 0.03 -0.04 2.03 1.39 2dhiA15 PRO 55 HG3 -0.14 0.23 0.12 -0.04 2.03 2.19 2dhiA15 PRO 55 HD2 -0.48 -0.28 0.22 -0.04 3.68 3.10 2dhiA15 PRO 55 HD3 -0.11 0.20 0.12 -0.04 3.65 3.82 2dhiA15 VAL 56 H -0.35 -0.26 -1.05 -0.55 8.24 6.04 2dhiA15 VAL 56 HA -0.11 0.29 0.85 -0.75 4.13 4.41 2dhiA15 VAL 56 HB -0.22 -0.20 -0.02 -0.04 2.12 1.64 2dhiA15 VAL 56 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.78 2dhiA15 VAL 56 HG23 -0.07 0.03 -0.12 -0.04 0.95 0.75 2dhiA15 ASP 57 H -0.06 -0.16 -0.28 -0.55 8.40 7.35 2dhiA15 ASP 57 HA -0.01 0.13 0.64 -0.75 4.63 4.63 2dhiA15 ASP 57 HB2 0.02 0.06 0.21 -0.04 2.71 2.96 2dhiA15 ASP 57 HB3 0.00 -0.00 0.02 -0.04 2.70 2.68 2dhiA15 CYS 58 H -0.03 0.15 0.02 -0.55 8.50 8.10 2dhiA15 CYS 58 HA -0.02 0.02 0.39 -0.75 4.58 4.22 2dhiA15 CYS 58 HB2 -0.01 -0.08 0.08 -0.04 2.97 2.92 2dhiA15 CYS 58 HB3 -0.03 0.06 0.28 -0.04 2.97 3.24 2dhiA15 ILE 59 H -0.02 0.45 0.35 -0.55 8.25 8.48 2dhiA15 ILE 59 HA -0.02 0.17 0.59 -0.75 4.18 4.17 2dhiA15 ILE 59 HB -0.01 -0.05 0.01 -0.04 1.89 1.79 2dhiA15 ILE 59 HG12 -0.01 0.21 -0.08 -0.04 1.49 1.56 2dhiA15 ILE 59 HG13 -0.01 -0.08 0.01 -0.04 1.21 1.09 2dhiA15 ILE 59 HG23 -0.02 0.03 -0.09 -0.04 0.93 0.81 2dhiA15 ILE 59 HD13 -0.01 -0.06 0.09 -0.04 0.88 0.85 2dhiA15 ASN 60 H -0.01 0.35 0.21 -0.55 8.53 8.52 2dhiA15 ASN 60 HA -0.01 0.20 0.69 -0.75 4.76 4.88 2dhiA15 ASN 60 HB2 -0.01 0.05 -0.22 -0.04 2.88 2.66 2dhiA15 ASN 60 HB3 -0.01 -0.08 -0.05 -0.04 2.79 2.61 2dhiA15 ASN 60 HD21 -0.01 0.18 0.11 -0.04 7.03 7.27 2dhiA15 ASN 60 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 2dhiA15 ILE 61 H -0.01 0.24 0.09 -0.55 8.25 8.02 2dhiA15 ILE 61 HA -0.02 0.16 1.07 -0.75 4.18 4.64 2dhiA15 ILE 61 HB -0.01 -0.00 0.09 -0.04 1.89 1.93 2dhiA15 ILE 61 HG12 -0.01 0.02 -0.14 -0.04 1.49 1.31 2dhiA15 ILE 61 HG13 -0.01 -0.06 -0.54 -0.04 1.21 0.56 2dhiA15 ILE 61 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.73 2dhiA15 ILE 61 HD13 0.01 0.01 -0.20 -0.04 0.88 0.66 2dhiA15 ARG 62 H -0.02 0.34 0.17 -0.55 8.46 8.40 2dhiA15 ARG 62 HA -0.01 0.19 0.91 -0.75 4.34 4.68 2dhiA15 ARG 62 HB2 -0.00 -0.10 -0.13 -0.04 1.90 1.63 2dhiA15 ARG 62 HB3 0.00 0.02 -0.45 -0.04 1.80 1.34 2dhiA15 ARG 62 HG2 -0.00 0.05 -0.33 -0.04 1.67 1.35 2dhiA15 ARG 62 HG3 -0.01 -0.09 -0.20 -0.04 1.67 1.33 2dhiA15 ARG 62 HD2 -0.00 -0.05 -0.14 -0.04 3.22 2.99 2dhiA15 ARG 62 HD3 0.00 -0.06 -0.20 -0.04 3.22 2.93 2dhiA15 THR 63 H -0.01 0.21 0.15 -0.55 8.28 8.09 2dhiA15 THR 63 HA -0.03 0.19 0.92 -0.75 4.39 4.72 2dhiA15 THR 63 HB -0.04 0.10 0.07 -0.04 4.32 4.41 2dhiA15 THR 63 HG23 -0.05 -0.00 -0.09 -0.04 1.22 1.03 2dhiA15 GLY 64 H -0.05 0.34 0.10 -0.55 8.43 8.28 2dhiA15 GLY 64 HA2 -0.13 0.31 0.38 -0.51 4.01 4.07 2dhiA15 GLY 64 HA3 -0.09 -0.08 0.43 -0.51 4.01 3.76 2dhiA15 HIS 65 H -0.11 0.06 0.19 -0.55 8.41 8.01 2dhiA15 HIS 65 HA 0.00 0.13 0.34 -0.75 4.63 4.35 2dhiA15 HIS 65 HB2 -0.00 -0.04 0.11 -0.04 3.26 3.29 2dhiA15 HIS 65 HB3 0.00 0.06 0.03 -0.04 3.20 3.25 2dhiA15 HIS 65 HD2 0.00 0.06 0.01 -0.04 6.97 7.00 2dhiA15 HIS 65 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.68 2dhiA15 GLU 66 H 0.09 0.12 -0.09 -0.55 8.60 8.17 2dhiA15 GLU 66 HA 0.04 0.00 0.30 -0.75 4.29 3.88 2dhiA15 GLU 66 HB2 0.01 -0.19 0.09 -0.04 2.09 1.97 2dhiA15 GLU 66 HB3 0.02 -0.01 0.05 -0.04 1.99 2.00 2dhiA15 GLU 66 HG2 0.03 -0.01 0.09 -0.04 2.34 2.42 2dhiA15 GLU 66 HG3 0.04 0.11 0.18 -0.04 2.34 2.64 2dhiA15 CYS 67 H 0.01 0.06 -0.83 -0.55 8.50 7.20 2dhiA15 CYS 67 HA 0.01 -0.12 0.16 -0.75 4.58 3.88 2dhiA15 CYS 67 HB2 0.02 0.21 -0.18 -0.04 2.97 2.98 2dhiA15 CYS 67 HB3 0.02 -0.18 -0.04 -0.04 2.97 2.73 2dhiA15 ARG 68 H 0.01 -0.06 0.03 -0.55 8.46 7.89 2dhiA15 ARG 68 HA 0.01 0.13 0.31 -0.75 4.34 4.04 2dhiA15 ARG 68 HB2 0.00 -0.04 0.00 -0.04 1.90 1.82 2dhiA15 ARG 68 HB3 0.00 -0.08 0.08 -0.04 1.80 1.76 2dhiA15 ARG 68 HG2 -0.00 0.07 0.02 -0.04 1.67 1.72 2dhiA15 ARG 68 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.57 2dhiA15 ARG 68 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.08 2dhiA15 ARG 68 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 2dhiA15 ASP 69 H 0.01 0.08 0.06 -0.55 8.40 8.00 2dhiA15 ASP 69 HA 0.03 0.23 0.51 -0.75 4.63 4.64 2dhiA15 ASP 69 HB2 0.01 -0.06 0.13 -0.04 2.71 2.76 2dhiA15 ASP 69 HB3 0.02 0.02 0.19 -0.04 2.70 2.89 2dhiA15 ILE 70 H 0.03 0.37 -1.06 -0.55 8.25 7.04 2dhiA15 ILE 70 HA 0.05 0.11 0.46 -0.75 4.18 4.05 2dhiA15 ILE 70 HB 0.10 -0.03 0.02 -0.04 1.89 1.94 2dhiA15 ILE 70 HG12 0.08 0.13 -0.30 -0.04 1.49 1.36 2dhiA15 ILE 70 HG13 0.19 0.04 -0.49 -0.04 1.21 0.91 2dhiA15 ILE 70 HG23 0.01 -0.04 -0.21 -0.04 0.93 0.65 2dhiA15 ILE 70 HD13 0.21 -0.02 -0.19 -0.04 0.88 0.83 2dhiA15 GLN 71 H 0.19 0.16 0.06 -0.55 8.47 8.33 2dhiA15 GLN 71 HA 0.06 0.17 0.68 -0.75 4.36 4.52 2dhiA15 GLN 71 HB2 0.05 0.05 0.01 -0.04 2.15 2.22 2dhiA15 GLN 71 HB3 0.06 0.05 -0.23 -0.04 2.02 1.86 2dhiA15 GLN 71 HG2 0.20 0.04 -0.19 -0.04 2.40 2.41 2dhiA15 GLN 71 HG3 0.09 -0.01 -0.09 -0.04 2.39 2.34 2dhiA15 GLN 71 HE21 0.05 -0.00 -0.05 -0.04 6.97 6.93 2dhiA15 GLN 71 HE22 0.05 0.04 -0.09 -0.04 7.69 7.65 2dhiA15 PRO 72 HA -0.41 0.03 0.36 -0.51 4.44 3.91 2dhiA15 PRO 72 HB2 -0.22 0.37 -0.04 -0.04 2.28 2.34 2dhiA15 PRO 72 HB3 -0.21 -0.02 -0.01 -0.04 2.02 1.74 2dhiA15 PRO 72 HG2 -0.08 0.04 -0.01 -0.04 2.03 1.94 2dhiA15 PRO 72 HG3 -0.10 -0.16 -0.19 -0.04 2.03 1.55 2dhiA15 PRO 72 HD2 -0.01 0.09 0.16 -0.04 3.68 3.87 2dhiA15 PRO 72 HD3 -0.04 0.11 0.06 -0.04 3.65 3.74 2dhiA15 PRO 73 HA -0.15 0.07 0.40 -0.51 4.44 4.24 2dhiA15 PRO 73 HB2 -0.23 0.08 -0.06 -0.04 2.28 2.03 2dhiA15 PRO 73 HB3 -0.56 -0.02 0.07 -0.04 2.02 1.47 2dhiA15 PRO 73 HG2 -0.43 0.03 -0.11 -0.04 2.03 1.47 2dhiA15 PRO 73 HG3 -0.84 -0.00 -0.04 -0.04 2.03 1.11 2dhiA15 PRO 73 HD2 -0.69 0.15 0.11 -0.04 3.68 3.21 2dhiA15 PRO 73 HD3 -2.11 0.11 0.09 -0.04 3.65 1.71 2dhiA15 ASP 74 H -0.04 0.11 0.13 -0.55 8.40 8.05 2dhiA15 ASP 74 HA -0.05 0.07 0.54 -0.75 4.63 4.44 2dhiA15 ASP 74 HB2 -0.01 -0.01 0.21 -0.04 2.71 2.86 2dhiA15 ASP 74 HB3 -0.02 0.01 0.04 -0.04 2.70 2.70 2dhiA15 GLY 75 H -0.06 0.20 0.23 -0.55 8.43 8.25 2dhiA15 GLY 75 HA2 -0.04 -0.03 0.30 -0.51 4.01 3.73 2dhiA15 GLY 75 HA3 -0.05 0.20 0.88 -0.51 4.01 4.53 2dhiA15 LYS 76 H -0.11 0.37 0.02 -0.55 8.42 8.14 2dhiA15 LYS 76 HA -0.09 0.14 0.84 -0.75 4.32 4.46 2dhiA15 LYS 76 HB2 -0.25 -0.00 -0.05 -0.04 1.87 1.52 2dhiA15 LYS 76 HB3 -0.17 0.02 -0.03 -0.04 1.79 1.58 2dhiA15 LYS 76 HG2 -0.12 -0.13 -0.82 -0.04 1.46 0.35 2dhiA15 LYS 76 HG3 -0.18 -0.05 -0.20 -0.04 1.46 0.99 2dhiA15 LYS 76 HD2 -0.08 0.12 0.08 -0.04 1.69 1.76 2dhiA15 LYS 76 HD3 -0.06 0.11 0.14 -0.04 1.68 1.82 2dhiA15 LYS 76 HE2 -0.05 -0.04 -0.08 -0.04 2.99 2.78 2dhiA15 LYS 76 HE3 -0.04 -0.09 -0.03 -0.04 2.99 2.79 2dhiA15 PRO 77 HA -0.07 0.16 0.40 -0.51 4.44 4.42 2dhiA15 PRO 77 HB2 -0.06 -0.28 0.19 -0.04 2.28 2.09 2dhiA15 PRO 77 HB3 -0.04 0.12 0.14 -0.04 2.02 2.20 2dhiA15 PRO 77 HG2 -0.06 -0.16 -0.03 -0.04 2.03 1.74 2dhiA15 PRO 77 HG3 -0.04 0.06 0.08 -0.04 2.03 2.09 2dhiA15 PRO 77 HD2 -0.08 0.20 0.18 -0.04 3.68 3.94 2dhiA15 PRO 77 HD3 -0.06 0.20 0.15 -0.04 3.65 3.90 2dhiA15 ARG 78 H -0.09 0.13 0.18 -0.55 8.46 8.13 2dhiA15 ARG 78 HA -0.14 0.29 0.71 -0.75 4.34 4.45 2dhiA15 ARG 78 HB2 -0.15 0.14 0.04 -0.04 1.90 1.89 2dhiA15 ARG 78 HB3 -0.17 -0.03 0.12 -0.04 1.80 1.68 2dhiA15 ARG 78 HG2 -0.44 -0.07 -0.19 -0.04 1.67 0.93 2dhiA15 ARG 78 HG3 -0.24 -0.02 0.00 -0.04 1.67 1.37 2dhiA15 ARG 78 HD2 -0.63 0.01 -0.04 -0.04 3.22 2.51 2dhiA15 ARG 78 HD3 -0.80 -0.04 -0.24 -0.04 3.22 2.10 2dhiA15 ASP 79 H -0.08 0.03 0.04 -0.55 8.40 7.84 2dhiA15 ASP 79 HA -0.06 0.14 0.48 -0.75 4.63 4.43 2dhiA15 ASP 79 HB2 -0.03 0.03 0.00 -0.04 2.71 2.68 2dhiA15 ASP 79 HB3 -0.02 0.07 0.11 -0.04 2.70 2.83 2dhiA15 CYS 80 H -0.08 0.08 -0.53 -0.55 8.50 7.42 2dhiA15 CYS 80 HA -0.05 0.09 0.44 -0.75 4.58 4.31 2dhiA15 CYS 80 HB2 -0.04 -0.09 -0.32 -0.04 2.97 2.47 2dhiA15 CYS 80 HB3 -0.06 -0.15 -0.25 -0.04 2.97 2.48 2dhiA15 LEU 81 H -0.09 0.21 -0.92 -0.55 8.37 7.03 2dhiA15 LEU 81 HA -0.11 0.17 0.84 -0.75 4.35 4.50 2dhiA15 LEU 81 HB2 -0.08 0.13 0.21 -0.04 1.64 1.86 2dhiA15 LEU 81 HB3 -0.02 0.02 -0.04 -0.04 1.64 1.57 2dhiA15 LEU 81 HG -0.15 -0.05 -0.01 -0.04 1.64 1.39 2dhiA15 LEU 81 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 2dhiA15 LEU 81 HD23 -0.23 0.00 -0.10 -0.04 0.89 0.52 2dhiA15 LEU 82 H -0.02 0.85 0.27 -0.55 8.37 8.92 2dhiA15 LEU 82 HA -0.05 0.16 0.95 -0.75 4.35 4.66 2dhiA15 LEU 82 HB2 -0.08 -0.06 -0.28 -0.04 1.64 1.18 2dhiA15 LEU 82 HB3 -0.16 -0.07 -0.04 -0.04 1.64 1.33 2dhiA15 LEU 82 HG -0.08 0.11 -0.13 -0.04 1.64 1.49 2dhiA15 LEU 82 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.76 2dhiA15 LEU 82 HD23 -0.19 -0.02 -0.20 -0.04 0.89 0.43 2dhiA15 GLN 83 H -0.03 0.67 0.35 -0.55 8.47 8.91 2dhiA15 GLN 83 HA -0.03 0.31 1.20 -0.75 4.36 5.09 2dhiA15 GLN 83 HB2 0.01 -0.03 -0.04 -0.04 2.15 2.05 2dhiA15 GLN 83 HB3 -0.01 -0.08 0.04 -0.04 2.02 1.93 2dhiA15 GLN 83 HG2 -0.02 -0.07 -0.08 -0.04 2.40 2.19 2dhiA15 GLN 83 HG3 -0.01 0.05 -0.04 -0.04 2.39 2.35 2dhiA15 GLN 83 HE21 0.03 0.07 -0.12 -0.04 6.97 6.92 2dhiA15 GLN 83 HE22 0.01 -0.08 -0.05 -0.04 7.69 7.53 2dhiA15 ILE 84 H -0.05 0.47 0.28 -0.55 8.25 8.41 2dhiA15 ILE 84 HA -0.03 0.25 1.09 -0.75 4.18 4.73 2dhiA15 ILE 84 HB -0.04 -0.11 0.18 -0.04 1.89 1.89 2dhiA15 ILE 84 HG12 -0.09 -0.07 -0.33 -0.04 1.49 0.95 2dhiA15 ILE 84 HG13 -0.09 -0.01 -0.11 -0.04 1.21 0.96 2dhiA15 ILE 84 HG23 -0.02 0.03 -0.12 -0.04 0.93 0.78 2dhiA15 ILE 84 HD13 -0.06 0.03 -0.14 -0.04 0.88 0.66 2dhiA15 VAL 85 H -0.02 0.40 0.19 -0.55 8.24 8.26 2dhiA15 VAL 85 HA -0.02 0.02 0.68 -0.75 4.13 4.05 2dhiA15 VAL 85 HB -0.01 -0.02 0.23 -0.04 2.12 2.28 2dhiA15 VAL 85 HG13 -0.01 0.07 -0.01 -0.04 0.97 0.98 2dhiA15 VAL 85 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 2dhiA15 CYS 86 H -0.02 0.39 0.36 -0.55 8.50 8.69 2dhiA15 CYS 86 HA -0.01 0.17 0.37 -0.75 4.58 4.36 2dhiA15 CYS 86 HB2 -0.01 0.06 0.07 -0.04 2.97 3.05 2dhiA15 CYS 86 HB3 -0.01 -0.06 0.12 -0.04 2.97 2.98 2dhiA15 ARG 87 H -0.01 0.13 0.16 -0.55 8.46 8.19 2dhiA15 ARG 87 HA -0.01 0.12 0.45 -0.75 4.34 4.15 2dhiA15 ARG 87 HB2 -0.01 -0.09 0.22 -0.04 1.90 1.97 2dhiA15 ARG 87 HB3 -0.01 0.03 0.14 -0.04 1.80 1.92 2dhiA15 ARG 87 HG2 -0.02 0.08 0.09 -0.04 1.67 1.79 2dhiA15 ARG 87 HG3 -0.01 -0.00 0.25 -0.04 1.67 1.86 2dhiA15 ARG 87 HD2 -0.01 0.18 0.08 -0.04 3.22 3.43 2dhiA15 ARG 87 HD3 -0.01 -0.11 0.07 -0.04 3.22 3.13 2dhiA15 ASP 88 H -0.01 0.60 0.43 -0.55 8.40 8.87 2dhiA15 ASP 88 HA -0.01 0.00 0.30 -0.75 4.63 4.16 2dhiA15 ASP 88 HB2 -0.01 -0.00 0.21 -0.04 2.71 2.87 2dhiA15 ASP 88 HB3 -0.01 -0.00 0.09 -0.04 2.70 2.74 2dhiA15 GLY 89 H -0.01 -0.08 -0.42 -0.55 8.43 7.37 2dhiA15 GLY 89 HA2 -0.01 0.14 0.66 -0.51 4.01 4.29 2dhiA15 GLY 89 HA3 -0.01 0.06 0.20 -0.51 4.01 3.75 2dhiA15 LYS 90 H -0.01 -0.02 0.04 -0.55 8.42 7.87 2dhiA15 LYS 90 HA -0.02 0.26 0.81 -0.75 4.32 4.62 2dhiA15 LYS 90 HB2 -0.01 0.03 -0.16 -0.04 1.87 1.69 2dhiA15 LYS 90 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.67 2dhiA15 LYS 90 HG2 -0.02 -0.06 0.06 -0.04 1.46 1.40 2dhiA15 LYS 90 HG3 -0.02 0.10 0.13 -0.04 1.46 1.63 2dhiA15 LYS 90 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 2dhiA15 LYS 90 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 2dhiA15 LYS 90 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 2dhiA15 LYS 90 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2dhiA15 THR 91 H -0.03 0.27 0.14 -0.55 8.28 8.11 2dhiA15 THR 91 HA -0.03 0.19 0.72 -0.75 4.39 4.51 2dhiA15 THR 91 HB -0.03 0.01 -0.05 -0.04 4.32 4.20 2dhiA15 THR 91 HG23 -0.03 -0.00 -0.20 -0.04 1.22 0.95 2dhiA15 ILE 92 H -0.04 0.39 0.22 -0.55 8.25 8.27 2dhiA15 ILE 92 HA -0.08 0.22 0.97 -0.75 4.18 4.53 2dhiA15 ILE 92 HB -0.06 -0.04 0.14 -0.04 1.89 1.89 2dhiA15 ILE 92 HG12 -0.02 0.04 -0.09 -0.04 1.49 1.38 2dhiA15 ILE 92 HG13 -0.02 -0.10 -0.22 -0.04 1.21 0.83 2dhiA15 ILE 92 HG23 -0.10 0.01 -0.19 -0.04 0.93 0.62 2dhiA15 ILE 92 HD13 0.02 0.01 -0.08 -0.04 0.88 0.80 2dhiA15 SER 93 H -0.15 0.25 0.15 -0.55 8.46 8.16 2dhiA15 SER 93 HA 0.01 0.17 0.94 -0.75 4.49 4.86 2dhiA15 SER 93 HB2 -0.53 -0.06 0.22 -0.04 3.95 3.54 2dhiA15 SER 93 HB3 -0.01 0.06 -0.02 -0.04 3.93 3.93 2dhiA15 LEU 94 H 0.04 0.68 0.36 -0.55 8.37 8.91 2dhiA15 LEU 94 HA 0.25 0.39 0.98 -0.75 4.35 5.21 2dhiA15 LEU 94 HB2 -0.22 0.02 0.05 -0.04 1.64 1.44 2dhiA15 LEU 94 HB3 -0.38 -0.04 0.03 -0.04 1.64 1.21 2dhiA15 LEU 94 HG -0.16 -0.06 -0.19 -0.04 1.64 1.19 2dhiA15 LEU 94 HD13 -0.54 -0.02 -0.16 -0.04 0.93 0.16 2dhiA15 LEU 94 HD23 -0.17 -0.00 -0.19 -0.04 0.89 0.49 2dhiA15 CYS 95 H 0.09 0.37 0.20 -0.55 8.50 8.62 2dhiA15 CYS 95 HA -0.17 0.16 0.99 -0.75 4.58 4.81 2dhiA15 CYS 95 HB2 -1.19 0.04 -0.17 -0.04 2.97 1.61 2dhiA15 CYS 95 HB3 -0.51 -0.12 0.06 -0.04 2.97 2.36 2dhiA15 ALA 96 H -0.09 0.67 0.23 -0.55 8.40 8.66 2dhiA15 ALA 96 HA 0.02 0.10 0.56 -0.75 4.34 4.27 2dhiA15 ALA 96 HB3 0.06 0.01 0.02 -0.04 1.41 1.46 2dhiA15 GLU 97 H 0.09 0.13 0.22 -0.55 8.60 8.49 2dhiA15 GLU 97 HA 0.01 0.17 0.46 -0.75 4.29 4.17 2dhiA15 GLU 97 HB2 0.10 0.07 0.14 -0.04 2.09 2.35 2dhiA15 GLU 97 HB3 0.10 -0.09 0.22 -0.04 1.99 2.18 2dhiA15 GLU 97 HG2 0.04 -0.06 -0.35 -0.04 2.34 1.93 2dhiA15 GLU 97 HG3 0.03 0.06 0.02 -0.04 2.34 2.41 2dhiA15 SER 98 H 0.04 0.03 0.05 -0.55 8.46 8.03 2dhiA15 SER 98 HA -0.01 0.29 0.68 -0.75 4.49 4.70 2dhiA15 SER 98 HB2 0.02 0.13 -0.19 -0.04 3.95 3.87 2dhiA15 SER 98 HB3 0.02 -0.18 0.01 -0.04 3.93 3.75 2dhiA15 THR 99 H -0.00 0.26 0.12 -0.55 8.28 8.11 2dhiA15 THR 99 HA -0.01 0.11 0.23 -0.75 4.39 3.96 2dhiA15 THR 99 HB 0.01 0.03 0.03 -0.04 4.32 4.35 2dhiA15 THR 99 HG23 -0.00 0.02 -0.02 -0.04 1.22 1.18 2dhiA15 ASP 100 H 0.02 0.05 -0.34 -0.55 8.40 7.59 2dhiA15 ASP 100 HA 0.04 0.13 0.37 -0.75 4.63 4.42 2dhiA15 ASP 100 HB2 0.03 -0.07 0.04 -0.04 2.71 2.67 2dhiA15 ASP 100 HB3 0.03 0.09 -0.02 -0.04 2.70 2.75 2dhiA15 ASP 101 H 0.04 0.07 -0.20 -0.55 8.40 7.77 2dhiA15 ASP 101 HA 0.02 0.11 0.42 -0.75 4.63 4.43 2dhiA15 ASP 101 HB2 0.08 -0.06 0.19 -0.04 2.71 2.88 2dhiA15 ASP 101 HB3 0.12 -0.03 0.15 -0.04 2.70 2.90 2dhiA15 CYS 102 H 0.05 0.43 -0.08 -0.55 8.50 8.36 2dhiA15 CYS 102 HA 0.11 0.01 0.27 -0.75 4.58 4.22 2dhiA15 CYS 102 HB2 -0.01 -0.06 0.02 -0.04 2.97 2.88 2dhiA15 CYS 102 HB3 -0.02 0.07 0.09 -0.04 2.97 3.08 2dhiA15 LEU 103 H -0.01 0.52 -0.20 -0.55 8.37 8.13 2dhiA15 LEU 103 HA -0.34 0.02 0.34 -0.75 4.35 3.62 2dhiA15 LEU 103 HB2 0.05 0.12 0.16 -0.04 1.64 1.92 2dhiA15 LEU 103 HB3 0.17 -0.01 -0.04 -0.04 1.64 1.73 2dhiA15 LEU 103 HG -0.05 0.02 0.05 -0.04 1.64 1.62 2dhiA15 LEU 103 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 2dhiA15 LEU 103 HD23 -0.18 -0.01 0.01 -0.04 0.89 0.67 2dhiA15 ALA 104 H 0.04 0.41 -0.28 -0.55 8.40 8.02 2dhiA15 ALA 104 HA 0.19 0.02 0.38 -0.75 4.34 4.18 2dhiA15 ALA 104 HB3 -0.13 0.02 0.10 -0.04 1.41 1.36 2dhiA15 TRP 105 H 0.07 0.60 -0.06 -0.55 7.97 8.04 2dhiA15 TRP 105 HA -0.02 -0.00 0.35 -0.75 4.62 4.19 2dhiA15 TRP 105 HB2 -0.09 0.11 0.09 -0.04 3.23 3.29 2dhiA15 TRP 105 HB3 -0.10 -0.02 -0.11 -0.04 3.23 2.96 2dhiA15 TRP 105 HD1 -0.09 -0.04 -0.20 -0.04 7.22 6.86 2dhiA15 TRP 105 HE1 -0.11 -0.03 -0.20 -0.04 10.20 9.82 2dhiA15 TRP 105 HE3 -0.04 -0.02 -0.04 -0.04 7.59 7.46 2dhiA15 TRP 105 HZ2 -0.24 -0.09 -0.16 -0.04 7.44 6.91 2dhiA15 TRP 105 HZ3 0.00 -0.01 -0.10 -0.04 7.13 6.98 2dhiA15 TRP 105 HH2 -0.09 0.15 -0.31 -0.04 7.19 6.90 2dhiA15 LYS 106 H 0.06 0.75 -0.11 -0.55 8.42 8.57 2dhiA15 LYS 106 HA 0.02 -0.02 0.33 -0.75 4.32 3.90 2dhiA15 LYS 106 HB2 -0.10 -0.03 0.02 -0.04 1.87 1.71 2dhiA15 LYS 106 HB3 -0.30 0.10 0.12 -0.04 1.79 1.67 2dhiA15 LYS 106 HG2 -0.36 0.04 -0.31 -0.04 1.46 0.79 2dhiA15 LYS 106 HG3 -0.10 -0.04 -0.08 -0.04 1.46 1.20 2dhiA15 LYS 106 HD2 -0.12 -0.02 -0.07 -0.04 1.69 1.44 2dhiA15 LYS 106 HD3 -0.29 -0.02 -0.05 -0.04 1.68 1.28 2dhiA15 LYS 106 HE2 -0.07 0.02 -0.05 -0.04 2.99 2.84 2dhiA15 LYS 106 HE3 -0.08 -0.03 -0.03 -0.04 2.99 2.81 2dhiA15 PHE 107 H -0.15 0.70 -0.15 -0.55 8.34 8.19 2dhiA15 PHE 107 HA 0.02 0.01 0.36 -0.75 4.62 4.25 2dhiA15 PHE 107 HB2 -0.01 0.13 0.17 -0.04 3.15 3.39 2dhiA15 PHE 107 HB3 -0.00 -0.04 -0.02 -0.04 3.06 2.96 2dhiA15 PHE 107 HD2 -0.00 -0.03 -0.14 -0.04 7.28 7.07 2dhiA15 PHE 107 HE2 0.00 -0.04 -0.05 -0.04 7.38 7.24 2dhiA15 PHE 107 HZ 0.00 -0.04 -0.02 -0.04 7.32 7.23 2dhiA15 THR 108 H 0.15 0.51 -0.24 -0.55 8.28 8.15 2dhiA15 THR 108 HA 0.09 0.05 0.40 -0.75 4.39 4.18 2dhiA15 THR 108 HB 0.15 0.08 0.15 -0.04 4.32 4.66 2dhiA15 THR 108 HG23 0.09 -0.03 -0.14 -0.04 1.22 1.10 2dhiA15 LEU 109 H 0.17 0.73 -0.00 -0.55 8.37 8.72 2dhiA15 LEU 109 HA 0.11 0.00 0.39 -0.75 4.35 4.10 2dhiA15 LEU 109 HB2 0.07 0.10 0.10 -0.04 1.64 1.87 2dhiA15 LEU 109 HB3 0.05 -0.03 -0.03 -0.04 1.64 1.60 2dhiA15 LEU 109 HG 0.26 0.12 0.04 -0.04 1.64 2.02 2dhiA15 LEU 109 HD13 0.01 -0.03 -0.19 -0.04 0.93 0.68 2dhiA15 LEU 109 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87 2dhiA15 GLN 110 H 0.08 0.68 -0.19 -0.55 8.47 8.49 2dhiA15 GLN 110 HA 0.04 0.03 0.41 -0.75 4.36 4.08 2dhiA15 GLN 110 HB2 0.10 0.14 0.10 -0.04 2.15 2.45 2dhiA15 GLN 110 HB3 0.07 -0.03 0.03 -0.04 2.02 2.04 2dhiA15 GLN 110 HG2 0.02 -0.06 -0.00 -0.04 2.40 2.32 2dhiA15 GLN 110 HG3 0.02 -0.04 -0.03 -0.04 2.39 2.29 2dhiA15 GLN 110 HE21 0.02 -0.01 0.01 -0.04 6.97 6.96 2dhiA15 GLN 110 HE22 0.04 -0.01 -0.00 -0.04 7.69 7.67 2dhiA15 ASP 111 H 0.09 0.25 -0.65 -0.55 8.40 7.54 2dhiA15 ASP 111 HA 0.05 0.12 0.71 -0.75 4.63 4.76 2dhiA15 ASP 111 HB2 0.08 0.22 0.12 -0.04 2.71 3.09 2dhiA15 ASP 111 HB3 0.06 0.00 0.06 -0.04 2.70 2.78 2dhiA15 SER 112 H 0.07 0.43 -0.02 -0.55 8.46 8.39 2dhiA15 SER 112 HA 0.06 0.10 0.58 -0.75 4.49 4.47 2dhiA15 SER 112 HB2 0.09 -0.07 0.06 -0.04 3.95 3.99 2dhiA15 SER 112 HB3 0.10 -0.03 0.05 -0.04 3.93 4.00 2dhiA15 ARG 113 H 0.03 0.39 -0.15 -0.55 8.46 8.17 2dhiA15 ARG 113 HA -0.03 0.01 0.51 -0.75 4.34 4.08 2dhiA15 ARG 113 HB2 -0.02 0.02 -0.03 -0.04 1.90 1.83 2dhiA15 ARG 113 HB3 -0.00 0.00 0.01 -0.04 1.80 1.77 2dhiA15 ARG 113 HG2 0.02 0.02 0.04 -0.04 1.67 1.71 2dhiA15 ARG 113 HG3 0.01 0.03 -0.20 -0.04 1.67 1.47 2dhiA15 ARG 113 HD2 0.01 -0.04 -0.14 -0.04 3.22 3.00 2dhiA15 ARG 113 HD3 0.02 -0.06 0.00 -0.04 3.22 3.14 2dhiA15 THR 114 H 0.02 0.15 -0.48 -0.55 8.28 7.41 2dhiA15 THR 114 HA 0.00 0.18 0.73 -0.75 4.39 4.55 2dhiA15 THR 114 HB 0.01 -0.03 0.02 -0.04 4.32 4.28 2dhiA15 THR 114 HG23 0.03 0.04 0.09 -0.04 1.22 1.33 2dhiA15 SER 115 H 0.01 0.30 -0.63 -0.55 8.46 7.60 2dhiA15 SER 115 HA 0.02 0.12 0.92 -0.75 4.49 4.80 2dhiA15 SER 115 HB2 0.04 -0.08 0.05 -0.04 3.95 3.92 2dhiA15 SER 115 HB3 0.04 0.17 0.06 -0.04 3.93 4.15 2dhiA15 GLY 116 H 0.02 0.24 0.17 -0.55 8.43 8.32 2dhiA15 GLY 116 HA2 0.02 0.09 0.46 -0.51 4.01 4.07 2dhiA15 GLY 116 HA3 0.01 0.07 0.25 -0.51 4.01 3.83 2dhiA15 PRO 117 HA 0.02 0.04 0.46 -0.51 4.44 4.45 2dhiA15 PRO 117 HB2 0.01 0.01 0.11 -0.04 2.28 2.37 2dhiA15 PRO 117 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 2dhiA15 PRO 117 HG2 0.01 0.03 0.16 -0.04 2.03 2.19 2dhiA15 PRO 117 HG3 0.02 0.03 0.11 -0.04 2.03 2.14 2dhiA15 PRO 117 HD2 0.01 0.14 0.18 -0.04 3.68 3.97 2dhiA15 PRO 117 HD3 0.02 0.13 0.18 -0.04 3.65 3.94 2dhiA15 SER 118 H 0.01 0.30 0.32 -0.55 8.46 8.54 2dhiA15 SER 118 HA 0.01 0.13 0.86 -0.75 4.49 4.73 2dhiA15 SER 118 HB2 0.01 0.07 0.01 -0.04 3.95 3.99 2dhiA15 SER 118 HB3 0.01 -0.01 -0.09 -0.04 3.93 3.79 2dhiA15 SER 119 H 0.01 0.21 0.14 -0.55 8.46 8.27 2dhiA15 SER 119 HA 0.01 0.15 0.97 -0.75 4.49 4.86 2dhiA15 SER 119 HB2 0.01 -0.01 -0.03 -0.04 3.95 3.88 2dhiA15 SER 119 HB3 0.00 0.04 0.03 -0.04 3.93 3.96 2dhiA15 GLY 120 H 0.00 0.12 0.07 -0.55 8.43 8.08 2dhiA15 GLY 120 HA2 0.00 0.27 0.76 -0.51 4.01 4.53 2dhiA15 GLY 120 HA3 0.00 0.06 0.16 -0.51 4.01 3.72