============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 9 1.040 -15.115 -8.813 -2.356 -99.200 -91.000 TRP6 9 1.020 -15.253 -10.230 -0.474 -99.200 -91.000 PHE 29 1.000 -16.898 -7.563 8.253 -99.200 -91.000 PHE 39 1.000 -12.405 -28.562 10.345 -99.200 -91.000 PHE 40 1.000 -17.780 -23.021 7.511 -99.200 -91.000 PHE 62 1.000 -18.865 -27.536 9.448 -99.200 -91.000 PHE 75 1.000 -19.867 -13.313 7.399 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkzA12 GLY 1 HA2 -0.01 -0.04 0.16 -0.51 4.01 3.61 2dkzA12 GLY 1 HA3 -0.01 -0.04 0.13 -0.51 4.01 3.58 2dkzA12 SER 2 H -0.00 0.18 0.09 -0.55 8.46 8.18 2dkzA12 SER 2 HA -0.01 0.06 0.57 -0.75 4.49 4.35 2dkzA12 SER 2 HB2 0.01 0.03 -0.03 -0.04 3.95 3.92 2dkzA12 SER 2 HB3 0.01 0.01 0.11 -0.04 3.93 4.01 2dkzA12 SER 3 H 0.01 0.13 0.18 -0.55 8.46 8.23 2dkzA12 SER 3 HA 0.01 0.20 0.83 -0.75 4.49 4.78 2dkzA12 SER 3 HB2 -0.00 0.09 0.05 -0.04 3.95 4.05 2dkzA12 SER 3 HB3 0.02 -0.03 0.06 -0.04 3.93 3.94 2dkzA12 GLY 4 H 0.03 0.05 0.09 -0.55 8.43 8.05 2dkzA12 GLY 4 HA2 0.06 -0.08 0.28 -0.51 4.01 3.75 2dkzA12 GLY 4 HA3 0.06 0.24 0.73 -0.51 4.01 4.54 2dkzA12 SER 5 H 0.03 -0.04 0.15 -0.55 8.46 8.06 2dkzA12 SER 5 HA 0.03 0.31 0.84 -0.75 4.49 4.91 2dkzA12 SER 5 HB2 0.02 0.01 -0.05 -0.04 3.95 3.89 2dkzA12 SER 5 HB3 0.02 0.08 0.04 -0.04 3.93 4.03 2dkzA12 SER 6 H 0.03 -0.16 0.12 -0.55 8.46 7.91 2dkzA12 SER 6 HA 0.02 0.25 0.83 -0.75 4.49 4.84 2dkzA12 SER 6 HB2 0.02 0.00 0.04 -0.04 3.95 3.97 2dkzA12 SER 6 HB3 0.02 -0.05 0.09 -0.04 3.93 3.95 2dkzA12 GLY 7 H 0.04 -0.13 -0.06 -0.55 8.43 7.74 2dkzA12 GLY 7 HA2 0.06 0.29 0.78 -0.51 4.01 4.63 2dkzA12 GLY 7 HA3 0.05 -0.02 0.29 -0.51 4.01 3.82 2dkzA12 PRO 8 HA 0.12 0.04 0.44 -0.51 4.44 4.53 2dkzA12 PRO 8 HB2 0.07 0.01 0.01 -0.04 2.28 2.33 2dkzA12 PRO 8 HB3 0.06 0.21 0.03 -0.04 2.02 2.28 2dkzA12 PRO 8 HG2 0.07 0.00 0.06 -0.04 2.03 2.12 2dkzA12 PRO 8 HG3 0.05 0.08 -0.06 -0.04 2.03 2.05 2dkzA12 PRO 8 HD2 0.07 0.17 -0.12 -0.04 3.68 3.76 2dkzA12 PRO 8 HD3 0.05 0.05 -0.61 -0.04 3.65 3.11 2dkzA12 TRP 9 H 0.26 0.27 0.28 -0.55 7.97 8.23 2dkzA12 TRP 9 HA 0.03 0.10 0.65 -0.75 4.62 4.64 2dkzA12 TRP 9 HB2 0.02 0.06 -0.22 -0.04 3.23 3.05 2dkzA12 TRP 9 HB3 0.03 0.01 -0.06 -0.04 3.23 3.16 2dkzA12 TRP 9 HD1 0.02 0.01 0.01 -0.04 7.22 7.22 2dkzA12 TRP 9 HE1 0.02 -0.07 -0.02 -0.04 10.20 10.09 2dkzA12 TRP 9 HE3 0.06 0.03 -0.39 -0.04 7.59 7.24 2dkzA12 TRP 9 HZ2 0.04 -0.11 -0.09 -0.04 7.44 7.23 2dkzA12 TRP 9 HZ3 0.07 0.07 -0.24 -0.04 7.13 6.99 2dkzA12 TRP 9 HH2 0.06 -0.04 -0.21 -0.04 7.19 6.97 2dkzA12 GLN 10 H -1.11 0.21 0.15 -0.55 8.47 7.18 2dkzA12 GLN 10 HA -0.53 0.16 0.72 -0.75 4.36 3.95 2dkzA12 GLN 10 HB2 -0.27 -0.09 -0.09 -0.04 2.15 1.65 2dkzA12 GLN 10 HB3 -0.33 0.16 0.01 -0.04 2.02 1.82 2dkzA12 GLN 10 HG2 0.12 0.04 0.15 -0.04 2.40 2.68 2dkzA12 GLN 10 HG3 0.03 -0.04 -0.18 -0.04 2.39 2.17 2dkzA12 GLN 10 HE21 0.15 -0.01 -0.01 -0.04 6.97 7.07 2dkzA12 GLN 10 HE22 0.23 -0.01 -0.00 -0.04 7.69 7.86 2dkzA12 PRO 11 HA -0.37 -0.03 0.45 -0.51 4.44 3.98 2dkzA12 PRO 11 HB2 -0.04 0.17 0.02 -0.04 2.28 2.40 2dkzA12 PRO 11 HB3 0.18 -0.09 0.12 -0.04 2.02 2.19 2dkzA12 PRO 11 HG2 -0.34 0.10 0.10 -0.04 2.03 1.85 2dkzA12 PRO 11 HG3 0.10 0.08 0.13 -0.04 2.03 2.31 2dkzA12 PRO 11 HD2 -0.29 0.11 0.24 -0.04 3.68 3.69 2dkzA12 PRO 11 HD3 -0.11 0.12 0.17 -0.04 3.65 3.79 2dkzA12 PRO 12 HA -0.16 0.15 0.41 -0.51 4.44 4.33 2dkzA12 PRO 12 HB2 -0.07 -0.30 0.17 -0.04 2.28 2.04 2dkzA12 PRO 12 HB3 -0.06 0.11 0.14 -0.04 2.02 2.17 2dkzA12 PRO 12 HG2 -0.03 -0.02 0.02 -0.04 2.03 1.96 2dkzA12 PRO 12 HG3 0.02 -0.01 0.03 -0.04 2.03 2.04 2dkzA12 PRO 12 HD2 0.02 0.10 0.19 -0.04 3.68 3.95 2dkzA12 PRO 12 HD3 -0.02 0.16 0.19 -0.04 3.65 3.95 2dkzA12 ALA 13 H -0.10 0.01 0.19 -0.55 8.40 7.95 2dkzA12 ALA 13 HA -0.18 0.35 0.80 -0.75 4.34 4.56 2dkzA12 ALA 13 HB3 -0.10 0.02 0.06 -0.04 1.41 1.35 2dkzA12 ASP 14 H -0.07 -0.15 0.12 -0.55 8.40 7.75 2dkzA12 ASP 14 HA -0.06 0.33 0.68 -0.75 4.63 4.83 2dkzA12 ASP 14 HB2 -0.04 -0.06 0.13 -0.04 2.71 2.70 2dkzA12 ASP 14 HB3 -0.02 -0.16 -0.05 -0.04 2.70 2.43 2dkzA12 LEU 15 H -0.05 -0.06 -0.12 -0.55 8.37 7.59 2dkzA12 LEU 15 HA 0.01 -0.09 0.23 -0.75 4.35 3.75 2dkzA12 LEU 15 HB2 -0.06 0.34 -0.40 -0.04 1.64 1.48 2dkzA12 LEU 15 HB3 0.02 -0.08 0.16 -0.04 1.64 1.70 2dkzA12 LEU 15 HG -0.05 -0.14 -0.11 -0.04 1.64 1.31 2dkzA12 LEU 15 HD13 -0.27 0.04 -0.39 -0.04 0.93 0.26 2dkzA12 LEU 15 HD23 0.01 0.00 -0.08 -0.04 0.89 0.78 2dkzA12 SER 16 H -0.00 0.01 -0.53 -0.55 8.46 7.39 2dkzA12 SER 16 HA 0.02 0.21 0.74 -0.75 4.49 4.70 2dkzA12 SER 16 HB2 0.00 -0.03 0.05 -0.04 3.95 3.92 2dkzA12 SER 16 HB3 0.01 0.03 0.11 -0.04 3.93 4.03 2dkzA12 GLY 17 H 0.04 0.00 -0.34 -0.55 8.43 7.58 2dkzA12 GLY 17 HA2 0.03 0.18 0.49 -0.51 4.01 4.20 2dkzA12 GLY 17 HA3 0.03 0.08 0.30 -0.51 4.01 3.90 2dkzA12 LEU 18 H 0.06 0.05 0.01 -0.55 8.37 7.95 2dkzA12 LEU 18 HA 0.10 0.22 0.88 -0.75 4.35 4.80 2dkzA12 LEU 18 HB2 0.11 -0.04 0.13 -0.04 1.64 1.80 2dkzA12 LEU 18 HB3 0.15 0.03 0.00 -0.04 1.64 1.78 2dkzA12 LEU 18 HG 0.09 -0.18 -0.07 -0.04 1.64 1.44 2dkzA12 LEU 18 HD13 0.18 0.05 -0.02 -0.04 0.93 1.09 2dkzA12 LEU 18 HD23 0.20 0.03 -0.01 -0.04 0.89 1.06 2dkzA12 SER 19 H 0.08 0.18 0.21 -0.55 8.46 8.38 2dkzA12 SER 19 HA 0.05 0.22 0.69 -0.75 4.49 4.70 2dkzA12 SER 19 HB2 0.03 -0.04 0.18 -0.04 3.95 4.07 2dkzA12 SER 19 HB3 0.04 0.17 0.10 -0.04 3.93 4.20 2dkzA12 ILE 20 H 0.04 0.25 0.17 -0.55 8.25 8.17 2dkzA12 ILE 20 HA 0.08 0.23 0.41 -0.75 4.18 4.14 2dkzA12 ILE 20 HB 0.03 -0.03 0.07 -0.04 1.89 1.92 2dkzA12 ILE 20 HG12 0.06 0.14 -0.33 -0.04 1.49 1.32 2dkzA12 ILE 20 HG13 0.04 -0.13 0.05 -0.04 1.21 1.14 2dkzA12 ILE 20 HG23 0.06 0.07 -0.01 -0.04 0.93 1.01 2dkzA12 ILE 20 HD13 0.03 0.02 -0.03 -0.04 0.88 0.85 2dkzA12 GLU 21 H 0.02 0.01 -0.33 -0.55 8.60 7.75 2dkzA12 GLU 21 HA -0.00 0.17 0.47 -0.75 4.29 4.17 2dkzA12 GLU 21 HB2 -0.01 -0.07 0.05 -0.04 2.09 2.02 2dkzA12 GLU 21 HB3 -0.05 0.08 -0.03 -0.04 1.99 1.95 2dkzA12 GLU 21 HG2 -0.02 0.07 0.01 -0.04 2.34 2.35 2dkzA12 GLU 21 HG3 -0.00 0.02 -0.02 -0.04 2.34 2.29 2dkzA12 GLU 22 H 0.03 0.04 -0.20 -0.55 8.60 7.92 2dkzA12 GLU 22 HA -0.08 0.15 0.46 -0.75 4.29 4.07 2dkzA12 GLU 22 HB2 0.12 -0.02 0.14 -0.04 2.09 2.29 2dkzA12 GLU 22 HB3 0.25 0.08 0.04 -0.04 1.99 2.32 2dkzA12 GLU 22 HG2 0.02 -0.08 0.06 -0.04 2.34 2.30 2dkzA12 GLU 22 HG3 0.11 -0.06 0.14 -0.04 2.34 2.49 2dkzA12 VAL 23 H 0.09 0.50 -0.19 -0.55 8.24 8.09 2dkzA12 VAL 23 HA 0.14 0.04 0.30 -0.75 4.13 3.85 2dkzA12 VAL 23 HB 0.12 0.19 0.02 -0.04 2.12 2.40 2dkzA12 VAL 23 HG13 0.19 0.01 -0.21 -0.04 0.97 0.92 2dkzA12 VAL 23 HG23 0.14 -0.03 -0.28 -0.04 0.95 0.73 2dkzA12 SER 24 H 0.04 0.31 -0.46 -0.55 8.46 7.80 2dkzA12 SER 24 HA 0.01 0.01 0.31 -0.75 4.49 4.06 2dkzA12 SER 24 HB2 -0.03 0.04 -0.07 -0.04 3.95 3.85 2dkzA12 SER 24 HB3 0.01 -0.06 0.06 -0.04 3.93 3.90 2dkzA12 LYS 25 H 0.00 0.34 -0.52 -0.55 8.42 7.69 2dkzA12 LYS 25 HA 0.02 0.10 0.71 -0.75 4.32 4.40 2dkzA12 LYS 25 HB2 -0.17 0.10 0.04 -0.04 1.87 1.80 2dkzA12 LYS 25 HB3 -0.07 0.01 0.04 -0.04 1.79 1.73 2dkzA12 LYS 25 HG2 -0.13 -0.03 -0.10 -0.04 1.46 1.16 2dkzA12 LYS 25 HG3 -0.22 0.11 0.06 -0.04 1.46 1.36 2dkzA12 LYS 25 HD2 -0.95 0.01 -0.04 -0.04 1.69 0.66 2dkzA12 LYS 25 HD3 -0.31 0.00 -0.03 -0.04 1.68 1.31 2dkzA12 LYS 25 HE2 -0.34 -0.00 -0.04 -0.04 2.99 2.57 2dkzA12 LYS 25 HE3 -0.22 -0.00 -0.04 -0.04 2.99 2.69 2dkzA12 SER 26 H 0.13 0.35 -0.05 -0.55 8.46 8.35 2dkzA12 SER 26 HA 0.29 0.05 0.37 -0.75 4.49 4.45 2dkzA12 SER 26 HB2 0.08 0.14 0.18 -0.04 3.95 4.30 2dkzA12 SER 26 HB3 0.24 0.05 -0.01 -0.04 3.93 4.17 2dkzA12 LEU 27 H -0.12 0.36 -0.32 -0.55 8.37 7.74 2dkzA12 LEU 27 HA -0.51 0.13 0.48 -0.75 4.35 3.70 2dkzA12 LEU 27 HB2 -0.16 0.10 -0.01 -0.04 1.64 1.53 2dkzA12 LEU 27 HB3 -0.21 -0.11 -0.03 -0.04 1.64 1.25 2dkzA12 LEU 27 HG -0.31 0.07 -0.05 -0.04 1.64 1.32 2dkzA12 LEU 27 HD13 -0.48 -0.02 -0.10 -0.04 0.93 0.28 2dkzA12 LEU 27 HD23 -0.39 0.00 -0.07 -0.04 0.89 0.39 2dkzA12 ARG 28 H -0.02 0.19 -0.44 -0.55 8.46 7.64 2dkzA12 ARG 28 HA -0.02 -0.07 0.36 -0.75 4.34 3.87 2dkzA12 ARG 28 HB2 0.05 -0.01 0.26 -0.04 1.90 2.16 2dkzA12 ARG 28 HB3 0.11 0.08 -0.00 -0.04 1.80 1.95 2dkzA12 ARG 28 HG2 0.02 0.01 0.05 -0.04 1.67 1.72 2dkzA12 ARG 28 HG3 -0.00 -0.07 0.09 -0.04 1.67 1.65 2dkzA12 ARG 28 HD2 -0.01 0.02 0.04 -0.04 3.22 3.23 2dkzA12 ARG 28 HD3 0.02 0.02 0.04 -0.04 3.22 3.25 2dkzA12 PHE 29 H 0.14 0.28 -0.57 -0.55 8.34 7.65 2dkzA12 PHE 29 HA 0.04 0.03 0.36 -0.75 4.62 4.30 2dkzA12 PHE 29 HB2 0.10 0.01 0.14 -0.04 3.15 3.35 2dkzA12 PHE 29 HB3 -0.01 0.03 0.12 -0.04 3.06 3.17 2dkzA12 PHE 29 HD2 0.10 -0.02 -0.05 -0.04 7.28 7.27 2dkzA12 PHE 29 HE2 0.04 -0.02 -0.01 -0.04 7.38 7.34 2dkzA12 PHE 29 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27 2dkzA12 ILE 30 H 0.04 0.18 -0.14 -0.55 8.25 7.78 2dkzA12 ILE 30 HA -0.05 0.10 0.57 -0.75 4.18 4.04 2dkzA12 ILE 30 HB 0.01 -0.04 -0.02 -0.04 1.89 1.81 2dkzA12 ILE 30 HG12 -0.16 0.07 0.11 -0.04 1.49 1.47 2dkzA12 ILE 30 HG13 -0.08 -0.04 -0.28 -0.04 1.21 0.77 2dkzA12 ILE 30 HG23 0.22 0.01 -0.02 -0.04 0.93 1.10 2dkzA12 ILE 30 HD13 -0.08 -0.03 -0.15 -0.04 0.88 0.58 2dkzA12 GLY 31 H -0.05 0.39 -0.19 -0.55 8.43 8.03 2dkzA12 GLY 31 HA2 -0.04 -0.04 0.33 -0.51 4.01 3.75 2dkzA12 GLY 31 HA3 -0.05 0.12 0.56 -0.51 4.01 4.14 2dkzA12 LEU 32 H -0.06 0.09 -0.02 -0.55 8.37 7.84 2dkzA12 LEU 32 HA -0.03 0.23 0.78 -0.75 4.35 4.57 2dkzA12 LEU 32 HB2 -0.09 0.00 -0.03 -0.04 1.64 1.48 2dkzA12 LEU 32 HB3 -0.05 -0.18 0.12 -0.04 1.64 1.48 2dkzA12 LEU 32 HG -0.11 0.08 -0.21 -0.04 1.64 1.36 2dkzA12 LEU 32 HD13 -0.17 -0.01 -0.08 -0.04 0.93 0.63 2dkzA12 LEU 32 HD23 -0.04 0.03 -0.10 -0.04 0.89 0.74 2dkzA12 SER 33 H -0.01 0.09 0.13 -0.55 8.46 8.13 2dkzA12 SER 33 HA 0.00 0.19 0.51 -0.75 4.49 4.44 2dkzA12 SER 33 HB2 0.03 0.06 0.19 -0.04 3.95 4.18 2dkzA12 SER 33 HB3 0.05 -0.22 0.05 -0.04 3.93 3.76 2dkzA12 GLU 34 H 0.01 0.24 0.20 -0.55 8.60 8.50 2dkzA12 GLU 34 HA 0.00 0.13 0.38 -0.75 4.29 4.04 2dkzA12 GLU 34 HB2 -0.00 0.05 0.07 -0.04 2.09 2.16 2dkzA12 GLU 34 HB3 -0.00 0.09 0.16 -0.04 1.99 2.19 2dkzA12 GLU 34 HG2 0.01 -0.07 0.14 -0.04 2.34 2.37 2dkzA12 GLU 34 HG3 0.01 0.02 -0.08 -0.04 2.34 2.24 2dkzA12 ASP 35 H 0.04 0.05 -0.29 -0.55 8.40 7.65 2dkzA12 ASP 35 HA 0.00 0.13 0.43 -0.75 4.63 4.44 2dkzA12 ASP 35 HB2 0.08 -0.07 0.05 -0.04 2.71 2.74 2dkzA12 ASP 35 HB3 0.15 0.08 -0.06 -0.04 2.70 2.83 2dkzA12 VAL 36 H 0.10 0.08 -0.33 -0.55 8.24 7.54 2dkzA12 VAL 36 HA 0.32 0.10 0.39 -0.75 4.13 4.18 2dkzA12 VAL 36 HB 0.01 0.13 0.12 -0.04 2.12 2.34 2dkzA12 VAL 36 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.80 2dkzA12 VAL 36 HG23 0.06 -0.05 0.08 -0.04 0.95 1.01 2dkzA12 ILE 37 H 0.03 0.45 -0.14 -0.55 8.25 8.04 2dkzA12 ILE 37 HA -0.07 0.06 0.35 -0.75 4.18 3.77 2dkzA12 ILE 37 HB 0.01 0.05 0.12 -0.04 1.89 2.03 2dkzA12 ILE 37 HG12 -0.09 -0.03 -0.03 -0.04 1.49 1.29 2dkzA12 ILE 37 HG13 -0.04 0.02 -0.08 -0.04 1.21 1.06 2dkzA12 ILE 37 HG23 -0.01 0.04 -0.02 -0.04 0.93 0.91 2dkzA12 ILE 37 HD13 -0.03 0.03 -0.07 -0.04 0.88 0.77 2dkzA12 SER 38 H 0.05 0.46 -0.12 -0.55 8.46 8.31 2dkzA12 SER 38 HA 0.06 -0.00 0.38 -0.75 4.49 4.17 2dkzA12 SER 38 HB2 -0.00 0.11 0.15 -0.04 3.95 4.17 2dkzA12 SER 38 HB3 -0.05 0.08 0.01 -0.04 3.93 3.92 2dkzA12 PHE 39 H 0.27 0.29 -0.73 -0.55 8.34 7.61 2dkzA12 PHE 39 HA 0.11 0.02 0.38 -0.75 4.62 4.37 2dkzA12 PHE 39 HB2 0.21 0.15 0.26 -0.04 3.15 3.73 2dkzA12 PHE 39 HB3 0.47 -0.04 -0.02 -0.04 3.06 3.43 2dkzA12 PHE 39 HD2 0.04 -0.04 -0.03 -0.04 7.28 7.21 2dkzA12 PHE 39 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.27 2dkzA12 PHE 39 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 2dkzA12 PHE 40 H 0.50 0.52 -0.33 -0.55 8.34 8.47 2dkzA12 PHE 40 HA 0.30 0.12 0.67 -0.75 4.62 4.95 2dkzA12 PHE 40 HB2 0.12 0.19 0.16 -0.04 3.15 3.57 2dkzA12 PHE 40 HB3 0.11 -0.00 -0.07 -0.04 3.06 3.05 2dkzA12 PHE 40 HD2 0.19 -0.01 -0.16 -0.04 7.28 7.25 2dkzA12 PHE 40 HE2 -0.13 -0.00 -0.07 -0.04 7.38 7.14 2dkzA12 PHE 40 HZ -0.33 -0.01 -0.07 -0.04 7.32 6.87 2dkzA12 VAL 41 H 0.23 0.39 0.05 -0.55 8.24 8.36 2dkzA12 VAL 41 HA 0.12 0.09 0.44 -0.75 4.13 4.03 2dkzA12 VAL 41 HB 0.07 0.04 0.09 -0.04 2.12 2.28 2dkzA12 VAL 41 HG13 0.04 -0.02 -0.00 -0.04 0.97 0.95 2dkzA12 VAL 41 HG23 0.08 0.06 0.03 -0.04 0.95 1.08 2dkzA12 THR 42 H 0.11 0.47 -0.31 -0.55 8.28 8.01 2dkzA12 THR 42 HA 0.02 0.07 0.56 -0.75 4.39 4.29 2dkzA12 THR 42 HB -0.02 0.01 0.08 -0.04 4.32 4.35 2dkzA12 THR 42 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.08 2dkzA12 GLU 43 H 0.10 0.18 -0.52 -0.55 8.60 7.81 2dkzA12 GLU 43 HA -0.00 0.15 0.67 -0.75 4.29 4.36 2dkzA12 GLU 43 HB2 0.05 0.16 0.23 -0.04 2.09 2.49 2dkzA12 GLU 43 HB3 -0.03 -0.07 0.19 -0.04 1.99 2.04 2dkzA12 GLU 43 HG2 -0.03 -0.03 -0.08 -0.04 2.34 2.17 2dkzA12 GLU 43 HG3 -0.27 0.04 0.06 -0.04 2.34 2.13 2dkzA12 LYS 44 H 0.04 0.22 -0.81 -0.55 8.42 7.31 2dkzA12 LYS 44 HA 0.04 0.02 0.22 -0.75 4.32 3.85 2dkzA12 LYS 44 HB2 0.01 0.01 -0.33 -0.04 1.87 1.53 2dkzA12 LYS 44 HB3 0.02 0.03 0.13 -0.04 1.79 1.93 2dkzA12 LYS 44 HG2 0.02 -0.08 0.08 -0.04 1.46 1.44 2dkzA12 LYS 44 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 2dkzA12 LYS 44 HD2 0.01 0.04 -0.03 -0.04 1.69 1.66 2dkzA12 LYS 44 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2dkzA12 LYS 44 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2dkzA12 LYS 44 HE3 0.01 -0.05 0.01 -0.04 2.99 2.93 2dkzA12 ILE 45 H 0.07 0.49 -0.39 -0.55 8.25 7.87 2dkzA12 ILE 45 HA 0.03 0.02 0.54 -0.75 4.18 4.02 2dkzA12 ILE 45 HB 0.15 -0.09 0.04 -0.04 1.89 1.95 2dkzA12 ILE 45 HG12 0.03 0.03 -0.02 -0.04 1.49 1.48 2dkzA12 ILE 45 HG13 -0.30 -0.06 0.06 -0.04 1.21 0.86 2dkzA12 ILE 45 HG23 -0.09 -0.03 -0.11 -0.04 0.93 0.65 2dkzA12 ILE 45 HD13 0.00 0.01 -0.07 -0.04 0.88 0.78 2dkzA12 ASP 46 H 0.06 0.12 0.17 -0.55 8.40 8.21 2dkzA12 ASP 46 HA 0.10 0.21 0.71 -0.75 4.63 4.89 2dkzA12 ASP 46 HB2 0.06 -0.02 0.17 -0.04 2.71 2.89 2dkzA12 ASP 46 HB3 0.06 0.09 -0.08 -0.04 2.70 2.73 2dkzA12 GLY 47 H 0.08 0.52 0.10 -0.55 8.43 8.59 2dkzA12 GLY 47 HA2 0.12 0.12 0.44 -0.51 4.01 4.18 2dkzA12 GLY 47 HA3 0.08 -0.11 0.41 -0.51 4.01 3.89 2dkzA12 ASN 48 H 0.05 0.11 0.01 -0.55 8.53 8.15 2dkzA12 ASN 48 HA 0.03 0.18 0.41 -0.75 4.76 4.63 2dkzA12 ASN 48 HB2 0.03 -0.02 0.06 -0.04 2.88 2.91 2dkzA12 ASN 48 HB3 0.03 -0.01 -0.03 -0.04 2.79 2.73 2dkzA12 ASN 48 HD21 0.02 -0.03 -0.11 -0.04 7.03 6.87 2dkzA12 ASN 48 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72 2dkzA12 LEU 49 H 0.05 -0.07 -0.76 -0.55 8.37 7.05 2dkzA12 LEU 49 HA 0.02 0.13 0.51 -0.75 4.35 4.26 2dkzA12 LEU 49 HB2 0.04 -0.09 0.10 -0.04 1.64 1.64 2dkzA12 LEU 49 HB3 0.04 0.08 0.10 -0.04 1.64 1.82 2dkzA12 LEU 49 HG 0.01 0.10 0.03 -0.04 1.64 1.74 2dkzA12 LEU 49 HD13 -0.01 0.02 -0.12 -0.04 0.93 0.78 2dkzA12 LEU 49 HD23 0.02 0.01 0.01 -0.04 0.89 0.88 2dkzA12 LEU 50 H 0.09 0.56 0.05 -0.55 8.37 8.52 2dkzA12 LEU 50 HA 0.11 -0.02 0.40 -0.75 4.35 4.08 2dkzA12 LEU 50 HB2 0.26 -0.07 0.05 -0.04 1.64 1.84 2dkzA12 LEU 50 HB3 0.15 0.10 0.23 -0.04 1.64 2.08 2dkzA12 LEU 50 HG 0.15 0.11 -0.31 -0.04 1.64 1.56 2dkzA12 LEU 50 HD13 0.24 -0.01 -0.05 -0.04 0.93 1.08 2dkzA12 LEU 50 HD23 0.31 -0.02 -0.10 -0.04 0.89 1.04 2dkzA12 VAL 51 H 0.06 0.52 -0.07 -0.55 8.24 8.20 2dkzA12 VAL 51 HA 0.02 0.07 0.36 -0.75 4.13 3.83 2dkzA12 VAL 51 HB -0.00 -0.01 0.02 -0.04 2.12 2.09 2dkzA12 VAL 51 HG13 0.00 0.04 0.00 -0.04 0.97 0.97 2dkzA12 VAL 51 HG23 0.02 -0.03 -0.03 -0.04 0.95 0.87 2dkzA12 GLN 52 H 0.02 0.09 -0.72 -0.55 8.47 7.32 2dkzA12 GLN 52 HA 0.01 0.06 0.61 -0.75 4.36 4.28 2dkzA12 GLN 52 HB2 0.01 0.08 0.22 -0.04 2.15 2.43 2dkzA12 GLN 52 HB3 0.01 -0.13 0.01 -0.04 2.02 1.87 2dkzA12 GLN 52 HG2 0.01 -0.05 0.03 -0.04 2.40 2.35 2dkzA12 GLN 52 HG3 0.01 0.14 0.05 -0.04 2.39 2.54 2dkzA12 GLN 52 HE21 0.02 0.15 -0.06 -0.04 6.97 7.03 2dkzA12 GLN 52 HE22 0.01 -0.09 -0.05 -0.04 7.69 7.52 2dkzA12 LEU 53 H 0.01 0.39 -0.07 -0.55 8.37 8.15 2dkzA12 LEU 53 HA -0.02 -0.14 0.40 -0.75 4.35 3.84 2dkzA12 LEU 53 HB2 0.00 0.28 0.22 -0.04 1.64 2.10 2dkzA12 LEU 53 HB3 -0.07 -0.05 -0.00 -0.04 1.64 1.48 2dkzA12 LEU 53 HG -0.06 0.09 0.00 -0.04 1.64 1.63 2dkzA12 LEU 53 HD13 -0.30 -0.03 -0.08 -0.04 0.93 0.49 2dkzA12 LEU 53 HD23 -0.12 -0.03 -0.00 -0.04 0.89 0.69 2dkzA12 THR 54 H -0.02 -0.05 0.20 -0.55 8.28 7.86 2dkzA12 THR 54 HA -0.00 0.38 0.90 -0.75 4.39 4.92 2dkzA12 THR 54 HB -0.00 -0.12 0.25 -0.04 4.32 4.40 2dkzA12 THR 54 HG23 0.00 0.11 -0.05 -0.04 1.22 1.24 2dkzA12 GLU 55 H -0.00 0.20 0.21 -0.55 8.60 8.46 2dkzA12 GLU 55 HA -0.01 0.24 0.72 -0.75 4.29 4.49 2dkzA12 GLU 55 HB2 0.00 0.12 0.08 -0.04 2.09 2.25 2dkzA12 GLU 55 HB3 0.00 -0.02 0.14 -0.04 1.99 2.07 2dkzA12 GLU 55 HG2 0.00 0.00 -0.14 -0.04 2.34 2.17 2dkzA12 GLU 55 HG3 0.00 -0.06 -0.02 -0.04 2.34 2.21 2dkzA12 GLU 56 H 0.00 0.11 0.11 -0.55 8.60 8.27 2dkzA12 GLU 56 HA 0.01 0.17 0.47 -0.75 4.29 4.18 2dkzA12 GLU 56 HB2 0.01 -0.01 0.11 -0.04 2.09 2.15 2dkzA12 GLU 56 HB3 0.01 0.07 0.03 -0.04 1.99 2.06 2dkzA12 GLU 56 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 2dkzA12 GLU 56 HG3 0.00 0.05 0.06 -0.04 2.34 2.41 2dkzA12 ILE 57 H 0.01 0.06 -0.32 -0.55 8.25 7.44 2dkzA12 ILE 57 HA 0.03 0.14 0.58 -0.75 4.18 4.18 2dkzA12 ILE 57 HB 0.01 0.02 0.05 -0.04 1.89 1.92 2dkzA12 ILE 57 HG12 0.02 0.07 0.01 -0.04 1.49 1.55 2dkzA12 ILE 57 HG13 0.01 -0.12 0.01 -0.04 1.21 1.07 2dkzA12 ILE 57 HG23 0.08 0.02 0.00 -0.04 0.93 0.99 2dkzA12 ILE 57 HD13 0.01 0.03 0.04 -0.04 0.88 0.92 2dkzA12 LEU 58 H -0.01 0.21 -0.35 -0.55 8.37 7.67 2dkzA12 LEU 58 HA -0.04 0.03 0.39 -0.75 4.35 3.98 2dkzA12 LEU 58 HB2 -0.03 0.13 0.17 -0.04 1.64 1.87 2dkzA12 LEU 58 HB3 -0.04 -0.08 0.00 -0.04 1.64 1.48 2dkzA12 LEU 58 HG -0.15 0.03 0.08 -0.04 1.64 1.56 2dkzA12 LEU 58 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 2dkzA12 LEU 58 HD23 -0.33 -0.02 -0.02 -0.04 0.89 0.47 2dkzA12 SER 59 H 0.02 0.17 -0.61 -0.55 8.46 7.49 2dkzA12 SER 59 HA 0.03 0.13 0.71 -0.75 4.49 4.61 2dkzA12 SER 59 HB2 0.01 0.01 -0.03 -0.04 3.95 3.90 2dkzA12 SER 59 HB3 0.01 0.06 -0.03 -0.04 3.93 3.93 2dkzA12 GLU 60 H 0.03 0.08 -0.20 -0.55 8.60 7.97 2dkzA12 GLU 60 HA 0.02 0.11 0.56 -0.75 4.29 4.22 2dkzA12 GLU 60 HB2 0.03 -0.08 0.32 -0.04 2.09 2.31 2dkzA12 GLU 60 HB3 0.02 -0.01 0.01 -0.04 1.99 1.97 2dkzA12 GLU 60 HG2 0.01 -0.04 0.03 -0.04 2.34 2.31 2dkzA12 GLU 60 HG3 0.01 -0.03 0.02 -0.04 2.34 2.31 2dkzA12 ASP 61 H 0.07 0.44 0.13 -0.55 8.40 8.49 2dkzA12 ASP 61 HA -0.00 0.17 0.67 -0.75 4.63 4.72 2dkzA12 ASP 61 HB2 0.10 -0.00 0.19 -0.04 2.71 2.95 2dkzA12 ASP 61 HB3 0.02 0.02 0.03 -0.04 2.70 2.73 2dkzA12 PHE 62 H 0.32 0.18 0.07 -0.55 8.34 8.36 2dkzA12 PHE 62 HA -0.16 0.05 0.31 -0.75 4.62 4.07 2dkzA12 PHE 62 HB2 -0.07 -0.01 0.23 -0.04 3.15 3.25 2dkzA12 PHE 62 HB3 -0.15 -0.06 0.02 -0.04 3.06 2.83 2dkzA12 PHE 62 HD2 -0.14 -0.04 -0.00 -0.04 7.28 7.06 2dkzA12 PHE 62 HE2 -0.18 0.01 -0.10 -0.04 7.38 7.07 2dkzA12 PHE 62 HZ -0.56 0.02 -0.01 -0.04 7.32 6.73 2dkzA12 LYS 63 H 0.08 -0.07 -0.89 -0.55 8.42 6.98 2dkzA12 LYS 63 HA 0.02 0.15 0.25 -0.75 4.32 3.99 2dkzA12 LYS 63 HB2 -0.02 0.08 -0.05 -0.04 1.87 1.84 2dkzA12 LYS 63 HB3 0.00 -0.11 0.14 -0.04 1.79 1.78 2dkzA12 LYS 63 HG2 0.01 -0.04 -0.65 -0.04 1.46 0.74 2dkzA12 LYS 63 HG3 -0.01 0.08 -0.21 -0.04 1.46 1.28 2dkzA12 LYS 63 HD2 0.00 -0.14 0.02 -0.04 1.69 1.53 2dkzA12 LYS 63 HD3 0.01 0.07 0.07 -0.04 1.68 1.78 2dkzA12 LYS 63 HE2 0.00 0.02 0.09 -0.04 2.99 3.06 2dkzA12 LYS 63 HE3 -0.01 0.03 0.04 -0.04 2.99 3.00 2dkzA12 LEU 64 H 0.05 0.38 -0.20 -0.55 8.37 8.05 2dkzA12 LEU 64 HA -0.01 0.11 0.45 -0.75 4.35 4.14 2dkzA12 LEU 64 HB2 0.02 0.03 -0.03 -0.04 1.64 1.62 2dkzA12 LEU 64 HB3 0.01 -0.21 0.09 -0.04 1.64 1.50 2dkzA12 LEU 64 HG 0.02 0.17 -0.12 -0.04 1.64 1.66 2dkzA12 LEU 64 HD13 0.09 -0.01 -0.05 -0.04 0.93 0.92 2dkzA12 LEU 64 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.80 2dkzA12 SER 65 H 0.01 0.05 0.15 -0.55 8.46 8.13 2dkzA12 SER 65 HA 0.01 0.23 0.48 -0.75 4.49 4.46 2dkzA12 SER 65 HB2 0.02 0.11 0.18 -0.04 3.95 4.21 2dkzA12 SER 65 HB3 0.01 -0.24 0.08 -0.04 3.93 3.74 2dkzA12 LYS 66 H 0.01 0.22 0.17 -0.55 8.42 8.27 2dkzA12 LYS 66 HA 0.01 0.14 0.33 -0.75 4.32 4.04 2dkzA12 LYS 66 HB2 0.01 0.08 0.12 -0.04 1.87 2.04 2dkzA12 LYS 66 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 2dkzA12 LYS 66 HG2 0.01 -0.00 -0.23 -0.04 1.46 1.19 2dkzA12 LYS 66 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 2dkzA12 LYS 66 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 2dkzA12 LYS 66 HD3 0.01 -0.00 0.00 -0.04 1.68 1.64 2dkzA12 LYS 66 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 2dkzA12 LYS 66 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 2dkzA12 LEU 67 H 0.01 0.06 -0.23 -0.55 8.37 7.65 2dkzA12 LEU 67 HA 0.01 0.15 0.42 -0.75 4.35 4.17 2dkzA12 LEU 67 HB2 0.01 -0.06 0.09 -0.04 1.64 1.64 2dkzA12 LEU 67 HB3 0.00 0.05 -0.07 -0.04 1.64 1.59 2dkzA12 LEU 67 HG 0.01 0.04 0.02 -0.04 1.64 1.66 2dkzA12 LEU 67 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2dkzA12 LEU 67 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 2dkzA12 GLN 68 H 0.01 0.05 -0.26 -0.55 8.47 7.71 2dkzA12 GLN 68 HA -0.01 0.08 0.44 -0.75 4.36 4.11 2dkzA12 GLN 68 HB2 0.01 0.00 0.16 -0.04 2.15 2.28 2dkzA12 GLN 68 HB3 0.00 0.08 -0.04 -0.04 2.02 2.01 2dkzA12 GLN 68 HG2 0.00 0.02 0.05 -0.04 2.40 2.42 2dkzA12 GLN 68 HG3 0.00 -0.01 0.03 -0.04 2.39 2.37 2dkzA12 GLN 68 HE21 0.03 -0.05 0.05 -0.04 6.97 6.97 2dkzA12 GLN 68 HE22 0.05 0.06 0.04 -0.04 7.69 7.80 2dkzA12 VAL 69 H 0.00 0.69 -0.12 -0.55 8.24 8.25 2dkzA12 VAL 69 HA -0.01 0.01 0.27 -0.75 4.13 3.65 2dkzA12 VAL 69 HB 0.00 0.07 -0.07 -0.04 2.12 2.09 2dkzA12 VAL 69 HG13 -0.00 -0.00 -0.00 -0.04 0.97 0.92 2dkzA12 VAL 69 HG23 0.01 -0.03 -0.34 -0.04 0.95 0.55 2dkzA12 LYS 70 H 0.00 0.20 -0.79 -0.55 8.42 7.29 2dkzA12 LYS 70 HA 0.01 0.07 0.58 -0.75 4.32 4.22 2dkzA12 LYS 70 HB2 0.01 0.21 0.12 -0.04 1.87 2.17 2dkzA12 LYS 70 HB3 0.01 0.04 0.11 -0.04 1.79 1.91 2dkzA12 LYS 70 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 2dkzA12 LYS 70 HG3 0.01 -0.02 0.01 -0.04 1.46 1.41 2dkzA12 LYS 70 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2dkzA12 LYS 70 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2dkzA12 LYS 70 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 2dkzA12 LYS 70 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2dkzA12 LYS 71 H 0.01 0.67 0.12 -0.55 8.42 8.66 2dkzA12 LYS 71 HA 0.03 0.03 0.38 -0.75 4.32 4.01 2dkzA12 LYS 71 HB2 -0.00 0.19 0.23 -0.04 1.87 2.24 2dkzA12 LYS 71 HB3 -0.01 -0.03 -0.02 -0.04 1.79 1.69 2dkzA12 LYS 71 HG2 0.01 0.02 -0.04 -0.04 1.46 1.42 2dkzA12 LYS 71 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 2dkzA12 LYS 71 HD2 -0.01 -0.09 -0.05 -0.04 1.69 1.50 2dkzA12 LYS 71 HD3 -0.01 0.10 -0.07 -0.04 1.68 1.67 2dkzA12 LYS 71 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 2dkzA12 LYS 71 HE3 0.00 -0.05 0.00 -0.04 2.99 2.91 2dkzA12 ILE 72 H -0.01 0.68 -0.08 -0.55 8.25 8.29 2dkzA12 ILE 72 HA -0.01 0.02 0.31 -0.75 4.18 3.75 2dkzA12 ILE 72 HB 0.00 0.03 -0.02 -0.04 1.89 1.87 2dkzA12 ILE 72 HG12 -0.20 -0.04 -0.04 -0.04 1.49 1.16 2dkzA12 ILE 72 HG13 -0.06 0.06 0.06 -0.04 1.21 1.23 2dkzA12 ILE 72 HG23 0.02 -0.00 -0.12 -0.04 0.93 0.79 2dkzA12 ILE 72 HD13 -0.03 -0.05 -0.19 -0.04 0.88 0.58 2dkzA12 MET 73 H 0.03 0.28 -0.39 -0.55 8.47 7.84 2dkzA12 MET 73 HA 0.04 0.07 0.36 -0.75 4.52 4.25 2dkzA12 MET 73 HB2 0.02 0.14 0.23 -0.04 2.15 2.49 2dkzA12 MET 73 HB3 0.02 -0.07 -0.01 -0.04 2.03 1.93 2dkzA12 MET 73 HG2 0.01 0.06 0.05 -0.04 2.63 2.71 2dkzA12 MET 73 HG3 0.01 -0.12 0.03 -0.04 2.56 2.44 2dkzA12 MET 73 HE3 0.00 -0.01 0.00 -0.04 2.10 2.06 2dkzA12 GLN 74 H 0.05 0.74 -0.11 -0.55 8.47 8.60 2dkzA12 GLN 74 HA 0.03 -0.05 0.33 -0.75 4.36 3.92 2dkzA12 GLN 74 HB2 0.06 0.16 0.16 -0.04 2.15 2.49 2dkzA12 GLN 74 HB3 0.07 -0.04 -0.02 -0.04 2.02 1.99 2dkzA12 GLN 74 HG2 0.02 -0.05 0.03 -0.04 2.40 2.37 2dkzA12 GLN 74 HG3 0.03 -0.01 -0.04 -0.04 2.39 2.32 2dkzA12 GLN 74 HE21 0.02 -0.01 0.06 -0.04 6.97 7.01 2dkzA12 GLN 74 HE22 0.03 -0.03 0.02 -0.04 7.69 7.67 2dkzA12 PHE 75 H 0.18 0.34 -0.66 -0.55 8.34 7.64 2dkzA12 PHE 75 HA -0.01 0.02 0.48 -0.75 4.62 4.36 2dkzA12 PHE 75 HB2 0.01 -0.04 0.05 -0.04 3.15 3.13 2dkzA12 PHE 75 HB3 -0.01 0.19 0.09 -0.04 3.06 3.28 2dkzA12 PHE 75 HD2 0.00 -0.01 -0.10 -0.04 7.28 7.13 2dkzA12 PHE 75 HE2 -0.14 -0.08 -0.02 -0.04 7.38 7.09 2dkzA12 PHE 75 HZ -0.07 -0.11 0.06 -0.04 7.32 7.16 2dkzA12 ILE 76 H 0.09 0.31 -0.12 -0.55 8.25 7.99 2dkzA12 ILE 76 HA -0.09 -0.01 0.34 -0.75 4.18 3.67 2dkzA12 ILE 76 HB 0.01 -0.01 0.19 -0.04 1.89 2.04 2dkzA12 ILE 76 HG12 0.10 -0.09 -0.15 -0.04 1.49 1.31 2dkzA12 ILE 76 HG13 0.12 0.17 0.06 -0.04 1.21 1.51 2dkzA12 ILE 76 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.82 2dkzA12 ILE 76 HD13 0.05 0.01 -0.08 -0.04 0.88 0.82 2dkzA12 ASN 77 H -0.03 0.35 -0.04 -0.55 8.53 8.26 2dkzA12 ASN 77 HA -0.05 0.04 0.39 -0.75 4.76 4.38 2dkzA12 ASN 77 HB2 -0.02 -0.01 0.04 -0.04 2.88 2.86 2dkzA12 ASN 77 HB3 -0.03 0.01 -0.18 -0.04 2.79 2.54 2dkzA12 ASN 77 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 2dkzA12 ASN 77 HD22 -0.01 -0.05 -0.01 -0.04 7.74 7.62 2dkzA12 GLY 78 H -0.07 0.23 -0.30 -0.55 8.43 7.75 2dkzA12 GLY 78 HA2 -0.12 -0.03 0.37 -0.51 4.01 3.72 2dkzA12 GLY 78 HA3 -0.15 0.17 0.46 -0.51 4.01 3.98 2dkzA12 SER 79 H -0.02 0.10 0.11 -0.55 8.46 8.10 2dkzA12 SER 79 HA -0.01 -0.02 0.31 -0.75 4.49 4.01 2dkzA12 SER 79 HB2 0.02 0.02 0.11 -0.04 3.95 4.05 2dkzA12 SER 79 HB3 0.01 -0.02 0.01 -0.04 3.93 3.88 2dkzA12 GLY 80 H -0.01 -0.00 0.13 -0.55 8.43 8.00 2dkzA12 GLY 80 HA2 -0.01 -0.04 0.37 -0.51 4.01 3.82 2dkzA12 GLY 80 HA3 -0.02 0.11 0.65 -0.51 4.01 4.24 2dkzA12 PRO 81 HA -0.03 0.21 0.40 -0.51 4.44 4.51 2dkzA12 PRO 81 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.22 2dkzA12 PRO 81 HB3 -0.02 0.07 0.08 -0.04 2.02 2.11 2dkzA12 PRO 81 HG2 -0.01 -0.08 0.14 -0.04 2.03 2.04 2dkzA12 PRO 81 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2dkzA12 PRO 81 HD2 -0.01 0.07 0.26 -0.04 3.68 3.96 2dkzA12 PRO 81 HD3 -0.01 0.05 0.20 -0.04 3.65 3.84 2dkzA12 SER 82 H -0.01 0.02 -0.04 -0.55 8.46 7.88 2dkzA12 SER 82 HA -0.02 0.20 0.77 -0.75 4.49 4.69 2dkzA12 SER 82 HB2 -0.01 0.02 0.01 -0.04 3.95 3.93 2dkzA12 SER 82 HB3 -0.01 0.02 0.05 -0.04 3.93 3.94 2dkzA12 SER 83 H -0.01 0.03 0.09 -0.55 8.46 8.01 2dkzA12 SER 83 HA -0.01 0.22 0.85 -0.75 4.49 4.79 2dkzA12 SER 83 HB2 -0.01 -0.06 0.08 -0.04 3.95 3.92 2dkzA12 SER 83 HB3 -0.01 0.09 -0.04 -0.04 3.93 3.94 2dkzA12 GLY 84 H -0.01 0.12 0.03 -0.55 8.43 8.02 2dkzA12 GLY 84 HA2 -0.01 0.23 0.16 -0.51 4.01 3.88 2dkzA12 GLY 84 HA3 -0.01 0.04 0.18 -0.51 4.01 3.71