============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 18 1.000 5.373 -4.817 -4.482 -99.200 -91.000 TYR 30 0.840 -5.080 13.920 16.291 -99.200 -91.000 TRP 54 1.040 -6.805 -0.959 -0.428 -99.200 -91.000 TRP6 54 1.020 -5.591 -0.051 -2.236 -99.200 -91.000 PHE 65 1.000 -1.981 2.247 1.521 -99.200 -91.000 PHE 67 1.000 -10.043 3.853 -2.515 -99.200 -91.000 HIS 69 0.900 -1.384 10.135 -1.044 -99.200 -91.000 PHE 73 1.000 4.616 1.354 -9.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbkA16 GLY 1 HA2 0.00 -0.04 0.14 -0.51 4.01 3.60 2dbkA16 GLY 1 HA3 0.00 -0.05 0.19 -0.51 4.01 3.64 2dbkA16 SER 2 H 0.00 0.16 0.14 -0.55 8.46 8.21 2dbkA16 SER 2 HA 0.00 0.20 0.80 -0.75 4.49 4.74 2dbkA16 SER 2 HB2 0.00 -0.06 -0.02 -0.04 3.95 3.83 2dbkA16 SER 2 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 2dbkA16 SER 3 H 0.00 0.26 0.17 -0.55 8.46 8.35 2dbkA16 SER 3 HA 0.00 0.14 0.84 -0.75 4.49 4.72 2dbkA16 SER 3 HB2 0.00 0.04 -0.05 -0.04 3.95 3.90 2dbkA16 SER 3 HB3 0.00 -0.04 -0.09 -0.04 3.93 3.77 2dbkA16 GLY 4 H 0.00 0.09 0.09 -0.55 8.43 8.07 2dbkA16 GLY 4 HA2 0.00 0.22 0.70 -0.51 4.01 4.41 2dbkA16 GLY 4 HA3 0.00 -0.05 0.37 -0.51 4.01 3.82 2dbkA16 SER 5 H 0.00 0.07 0.11 -0.55 8.46 8.10 2dbkA16 SER 5 HA 0.00 -0.00 0.28 -0.75 4.49 4.02 2dbkA16 SER 5 HB2 0.00 0.07 -0.40 -0.04 3.95 3.58 2dbkA16 SER 5 HB3 0.00 0.07 0.20 -0.04 3.93 4.15 2dbkA16 SER 6 H 0.00 -0.10 -0.26 -0.55 8.46 7.55 2dbkA16 SER 6 HA 0.00 0.25 0.78 -0.75 4.49 4.77 2dbkA16 SER 6 HB2 0.00 0.07 -0.04 -0.04 3.95 3.94 2dbkA16 SER 6 HB3 0.00 -0.12 0.06 -0.04 3.93 3.83 2dbkA16 GLY 7 H 0.00 -0.05 -0.02 -0.55 8.43 7.82 2dbkA16 GLY 7 HA2 0.00 0.29 0.92 -0.51 4.01 4.71 2dbkA16 GLY 7 HA3 0.00 -0.04 0.35 -0.51 4.01 3.82 2dbkA16 PRO 8 HA 0.00 0.01 0.39 -0.51 4.44 4.33 2dbkA16 PRO 8 HB2 0.00 0.11 -0.05 -0.04 2.28 2.29 2dbkA16 PRO 8 HB3 0.00 -0.05 0.02 -0.04 2.02 1.95 2dbkA16 PRO 8 HG2 0.00 0.05 -0.12 -0.04 2.03 1.92 2dbkA16 PRO 8 HG3 0.00 0.08 -0.11 -0.04 2.03 1.96 2dbkA16 PRO 8 HD2 0.00 0.29 -0.17 -0.04 3.68 3.76 2dbkA16 PRO 8 HD3 0.00 -0.05 -0.78 -0.04 3.65 2.78 2dbkA16 LEU 9 H 0.00 0.11 0.15 -0.55 8.37 8.08 2dbkA16 LEU 9 HA -0.00 0.25 0.93 -0.75 4.35 4.77 2dbkA16 LEU 9 HB2 -0.00 0.05 0.08 -0.04 1.64 1.73 2dbkA16 LEU 9 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.56 2dbkA16 LEU 9 HG 0.00 0.04 -0.25 -0.04 1.64 1.39 2dbkA16 LEU 9 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 2dbkA16 LEU 9 HD23 0.00 -0.02 0.06 -0.04 0.89 0.89 2dbkA16 PRO 10 HA -0.00 0.05 0.42 -0.51 4.44 4.40 2dbkA16 PRO 10 HB2 -0.00 0.07 -0.12 -0.04 2.28 2.19 2dbkA16 PRO 10 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 2dbkA16 PRO 10 HG2 -0.00 0.00 0.05 -0.04 2.03 2.04 2dbkA16 PRO 10 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2dbkA16 PRO 10 HD2 -0.00 0.07 0.22 -0.04 3.68 3.92 2dbkA16 PRO 10 HD3 -0.00 0.19 0.16 -0.04 3.65 3.96 2dbkA16 SER 11 H -0.00 0.14 0.14 -0.55 8.46 8.19 2dbkA16 SER 11 HA -0.00 0.03 0.59 -0.75 4.49 4.36 2dbkA16 SER 11 HB2 -0.00 0.02 0.14 -0.04 3.95 4.07 2dbkA16 SER 11 HB3 0.00 0.09 0.08 -0.04 3.93 4.06 2dbkA16 THR 12 H -0.00 0.17 0.19 -0.55 8.28 8.08 2dbkA16 THR 12 HA -0.01 0.07 0.34 -0.75 4.39 4.03 2dbkA16 THR 12 HB -0.01 -0.04 0.09 -0.04 4.32 4.32 2dbkA16 THR 12 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 2dbkA16 GLN 13 H -0.01 0.04 -0.19 -0.55 8.47 7.77 2dbkA16 GLN 13 HA -0.02 0.13 0.83 -0.75 4.36 4.55 2dbkA16 GLN 13 HB2 -0.02 -0.01 -0.04 -0.04 2.15 2.04 2dbkA16 GLN 13 HB3 -0.02 0.01 -0.01 -0.04 2.02 1.97 2dbkA16 GLN 13 HG2 -0.04 0.03 -0.11 -0.04 2.40 2.24 2dbkA16 GLN 13 HG3 -0.03 -0.04 -0.40 -0.04 2.39 1.88 2dbkA16 GLN 13 HE21 -0.04 -0.03 -0.05 -0.04 6.97 6.81 2dbkA16 GLN 13 HE22 -0.04 0.02 0.03 -0.04 7.69 7.66 2dbkA16 ASN 14 H -0.02 0.12 0.10 -0.55 8.53 8.18 2dbkA16 ASN 14 HA -0.00 0.09 0.36 -0.75 4.76 4.45 2dbkA16 ASN 14 HB2 -0.01 0.01 0.14 -0.04 2.88 2.97 2dbkA16 ASN 14 HB3 -0.02 -0.07 0.18 -0.04 2.79 2.85 2dbkA16 ASN 14 HD21 0.00 0.05 -0.19 -0.04 7.03 6.84 2dbkA16 ASN 14 HD22 0.00 -0.02 -0.09 -0.04 7.74 7.59 2dbkA16 GLY 15 H -0.02 0.11 -0.01 -0.55 8.43 7.97 2dbkA16 GLY 15 HA2 0.02 0.08 0.34 -0.51 4.01 3.94 2dbkA16 GLY 15 HA3 0.04 0.08 0.26 -0.51 4.01 3.88 2dbkA16 PRO 16 HA -0.14 0.06 0.49 -0.51 4.44 4.34 2dbkA16 PRO 16 HB2 -0.42 0.10 -0.08 -0.04 2.28 1.84 2dbkA16 PRO 16 HB3 -0.16 0.01 0.05 -0.04 2.02 1.88 2dbkA16 PRO 16 HG2 -0.33 0.08 -0.00 -0.04 2.03 1.73 2dbkA16 PRO 16 HG3 -0.10 -0.04 -0.01 -0.04 2.03 1.85 2dbkA16 PRO 16 HD2 0.08 0.10 0.12 -0.04 3.68 3.94 2dbkA16 PRO 16 HD3 -0.02 0.09 -0.01 -0.04 3.65 3.67 2dbkA16 VAL 17 H -0.22 0.20 0.22 -0.55 8.24 7.90 2dbkA16 VAL 17 HA -0.09 0.11 0.64 -0.75 4.13 4.04 2dbkA16 VAL 17 HB -0.21 -0.04 0.11 -0.04 2.12 1.94 2dbkA16 VAL 17 HG13 -0.09 0.02 -0.11 -0.04 0.97 0.75 2dbkA16 VAL 17 HG23 -0.18 -0.00 0.03 -0.04 0.95 0.76 2dbkA16 PHE 18 H 0.09 0.19 0.22 -0.55 8.34 8.29 2dbkA16 PHE 18 HA 0.01 0.22 0.91 -0.75 4.62 5.00 2dbkA16 PHE 18 HB2 -0.29 0.02 0.19 -0.04 3.15 3.03 2dbkA16 PHE 18 HB3 -0.10 -0.03 -0.04 -0.04 3.06 2.86 2dbkA16 PHE 18 HD2 -0.04 -0.04 -0.04 -0.04 7.28 7.11 2dbkA16 PHE 18 HE2 -0.02 -0.04 -0.05 -0.04 7.38 7.23 2dbkA16 PHE 18 HZ -0.01 -0.05 0.02 -0.04 7.32 7.24 2dbkA16 ALA 19 H 0.20 0.45 0.19 -0.55 8.40 8.70 2dbkA16 ALA 19 HA 0.40 0.17 0.92 -0.75 4.34 5.08 2dbkA16 ALA 19 HB3 0.34 -0.01 -0.18 -0.04 1.41 1.52 2dbkA16 LYS 20 H 0.56 0.30 0.16 -0.55 8.42 8.89 2dbkA16 LYS 20 HA 0.15 0.26 0.66 -0.75 4.32 4.63 2dbkA16 LYS 20 HB2 -0.11 0.00 -0.06 -0.04 1.87 1.67 2dbkA16 LYS 20 HB3 -0.25 0.05 0.07 -0.04 1.79 1.61 2dbkA16 LYS 20 HG2 -0.05 0.07 -0.46 -0.04 1.46 0.98 2dbkA16 LYS 20 HG3 -0.04 -0.15 -0.07 -0.04 1.46 1.16 2dbkA16 LYS 20 HD2 -0.30 0.01 -0.09 -0.04 1.69 1.27 2dbkA16 LYS 20 HD3 -0.12 0.03 -0.07 -0.04 1.68 1.48 2dbkA16 LYS 20 HE2 -0.16 0.01 -0.05 -0.04 2.99 2.75 2dbkA16 LYS 20 HE3 -0.11 -0.02 -0.13 -0.04 2.99 2.69 2dbkA16 ALA 21 H 0.05 0.44 0.36 -0.55 8.40 8.70 2dbkA16 ALA 21 HA 0.12 0.06 0.61 -0.75 4.34 4.38 2dbkA16 ALA 21 HB3 0.12 0.05 0.02 -0.04 1.41 1.56 2dbkA16 ILE 22 H -0.07 0.39 0.38 -0.55 8.25 8.39 2dbkA16 ILE 22 HA -0.06 0.08 0.68 -0.75 4.18 4.12 2dbkA16 ILE 22 HB -0.08 -0.03 0.04 -0.04 1.89 1.78 2dbkA16 ILE 22 HG12 -0.06 -0.00 0.06 -0.04 1.49 1.44 2dbkA16 ILE 22 HG13 -0.26 -0.02 0.13 -0.04 1.21 1.02 2dbkA16 ILE 22 HG23 -0.02 -0.01 -0.01 -0.04 0.93 0.84 2dbkA16 ILE 22 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 2dbkA16 GLN 23 H -0.56 0.16 0.06 -0.55 8.47 7.59 2dbkA16 GLN 23 HA -0.12 0.21 0.86 -0.75 4.36 4.56 2dbkA16 GLN 23 HB2 -1.25 0.03 0.05 -0.04 2.15 0.94 2dbkA16 GLN 23 HB3 -0.09 -0.02 0.06 -0.04 2.02 1.93 2dbkA16 GLN 23 HG2 -0.10 0.01 0.02 -0.04 2.40 2.29 2dbkA16 GLN 23 HG3 -0.21 0.00 -0.15 -0.04 2.39 2.00 2dbkA16 GLN 23 HE21 -0.18 0.07 0.04 -0.04 6.97 6.86 2dbkA16 GLN 23 HE22 -0.04 -0.01 -0.02 -0.04 7.69 7.58 2dbkA16 LYS 24 H 0.08 0.18 0.11 -0.55 8.42 8.22 2dbkA16 LYS 24 HA 0.13 0.17 0.87 -0.75 4.32 4.73 2dbkA16 LYS 24 HB2 0.03 -0.05 0.02 -0.04 1.87 1.83 2dbkA16 LYS 24 HB3 0.04 -0.01 0.13 -0.04 1.79 1.91 2dbkA16 LYS 24 HG2 0.02 0.06 -0.27 -0.04 1.46 1.23 2dbkA16 LYS 24 HG3 0.02 0.02 0.11 -0.04 1.46 1.58 2dbkA16 LYS 24 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 2dbkA16 LYS 24 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 2dbkA16 LYS 24 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.89 2dbkA16 LYS 24 HE3 0.00 0.01 -0.11 -0.04 2.99 2.86 2dbkA16 ARG 25 H 0.01 0.46 0.15 -0.55 8.46 8.53 2dbkA16 ARG 25 HA -0.04 0.11 0.87 -0.75 4.34 4.52 2dbkA16 ARG 25 HB2 -0.24 -0.06 0.13 -0.04 1.90 1.69 2dbkA16 ARG 25 HB3 -0.15 0.11 -0.02 -0.04 1.80 1.70 2dbkA16 ARG 25 HG2 -0.56 -0.03 -0.24 -0.04 1.67 0.80 2dbkA16 ARG 25 HG3 -0.71 0.00 -0.09 -0.04 1.67 0.83 2dbkA16 ARG 25 HD2 -0.20 -0.05 -0.03 -0.04 3.22 2.90 2dbkA16 ARG 25 HD3 -0.16 0.07 -0.04 -0.04 3.22 3.06 2dbkA16 VAL 26 H -0.04 0.14 0.05 -0.55 8.24 7.84 2dbkA16 VAL 26 HA -0.04 0.24 0.92 -0.75 4.13 4.50 2dbkA16 VAL 26 HB -0.02 -0.06 0.14 -0.04 2.12 2.14 2dbkA16 VAL 26 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.86 2dbkA16 VAL 26 HG23 -0.01 -0.01 -0.26 -0.04 0.95 0.63 2dbkA16 PRO 27 HA -0.10 -0.06 0.40 -0.51 4.44 4.17 2dbkA16 PRO 27 HB2 -0.11 0.22 -0.06 -0.04 2.28 2.29 2dbkA16 PRO 27 HB3 -0.08 -0.05 -0.12 -0.04 2.02 1.72 2dbkA16 PRO 27 HG2 -0.06 0.04 -0.04 -0.04 2.03 1.93 2dbkA16 PRO 27 HG3 -0.06 0.09 -0.24 -0.04 2.03 1.79 2dbkA16 PRO 27 HD2 -0.05 0.11 0.14 -0.04 3.68 3.84 2dbkA16 PRO 27 HD3 -0.07 0.11 -0.24 -0.04 3.65 3.41 2dbkA16 CYS 28 H -0.23 -0.01 0.16 -0.55 8.50 7.87 2dbkA16 CYS 28 HA -0.15 0.17 0.52 -0.75 4.58 4.36 2dbkA16 CYS 28 HB2 -0.81 -0.04 0.16 -0.04 2.97 2.23 2dbkA16 CYS 28 HB3 -0.98 -0.17 0.14 -0.04 2.97 1.92 2dbkA16 ALA 29 H -0.12 0.08 0.16 -0.55 8.40 7.98 2dbkA16 ALA 29 HA -0.07 0.21 0.43 -0.75 4.34 4.16 2dbkA16 ALA 29 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 2dbkA16 TYR 30 H 0.00 -0.01 -0.01 -0.55 8.29 7.73 2dbkA16 TYR 30 HA -0.00 0.12 0.38 -0.75 4.56 4.30 2dbkA16 TYR 30 HB2 -0.01 0.02 -0.00 -0.04 3.06 3.03 2dbkA16 TYR 30 HB3 -0.00 0.02 0.09 -0.04 2.98 3.04 2dbkA16 TYR 30 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.08 2dbkA16 TYR 30 HE2 -0.01 0.03 0.03 -0.04 6.85 6.86 2dbkA16 ASP 31 H -0.93 -0.09 -0.38 -0.55 8.40 6.45 2dbkA16 ASP 31 HA -0.05 -0.05 0.45 -0.75 4.63 4.22 2dbkA16 ASP 31 HB2 -0.49 -0.06 0.10 -0.04 2.71 2.22 2dbkA16 ASP 31 HB3 -0.28 0.13 0.09 -0.04 2.70 2.60 2dbkA16 LYS 32 H -0.02 -0.02 0.28 -0.55 8.42 8.11 2dbkA16 LYS 32 HA -0.04 0.34 0.87 -0.75 4.32 4.74 2dbkA16 LYS 32 HB2 0.00 -0.06 0.13 -0.04 1.87 1.90 2dbkA16 LYS 32 HB3 -0.00 -0.00 0.03 -0.04 1.79 1.77 2dbkA16 LYS 32 HG2 0.00 -0.06 0.02 -0.04 1.46 1.38 2dbkA16 LYS 32 HG3 -0.01 0.09 -0.01 -0.04 1.46 1.49 2dbkA16 LYS 32 HD2 -0.01 0.19 -0.40 -0.04 1.69 1.43 2dbkA16 LYS 32 HD3 0.02 -0.07 0.04 -0.04 1.68 1.63 2dbkA16 LYS 32 HE2 0.03 -0.07 0.02 -0.04 2.99 2.93 2dbkA16 LYS 32 HE3 0.01 -0.08 0.00 -0.04 2.99 2.89 2dbkA16 THR 33 H -0.02 -0.09 0.16 -0.55 8.28 7.79 2dbkA16 THR 33 HA -0.00 0.21 0.59 -0.75 4.39 4.43 2dbkA16 THR 33 HB -0.01 -0.02 0.11 -0.04 4.32 4.36 2dbkA16 THR 33 HG23 0.00 0.01 0.06 -0.04 1.22 1.24 2dbkA16 ALA 34 H -0.05 -0.05 -0.29 -0.55 8.40 7.46 2dbkA16 ALA 34 HA -0.04 0.14 0.52 -0.75 4.34 4.22 2dbkA16 ALA 34 HB3 -0.08 0.00 -0.00 -0.04 1.41 1.29 2dbkA16 LEU 35 H 0.01 0.25 0.05 -0.55 8.37 8.12 2dbkA16 LEU 35 HA -0.01 0.11 0.32 -0.75 4.35 4.02 2dbkA16 LEU 35 HB2 0.09 -0.16 -0.27 -0.04 1.64 1.26 2dbkA16 LEU 35 HB3 0.05 -0.03 -0.27 -0.04 1.64 1.35 2dbkA16 LEU 35 HG 0.02 -0.04 -0.19 -0.04 1.64 1.40 2dbkA16 LEU 35 HD13 0.05 0.09 -0.01 -0.04 0.93 1.01 2dbkA16 LEU 35 HD23 -0.04 -0.03 -0.16 -0.04 0.89 0.62 2dbkA16 ALA 36 H -0.03 0.16 0.08 -0.55 8.40 8.06 2dbkA16 ALA 36 HA -0.07 0.11 0.70 -0.75 4.34 4.33 2dbkA16 ALA 36 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 2dbkA16 LEU 37 H -0.07 0.32 0.24 -0.55 8.37 8.31 2dbkA16 LEU 37 HA -0.04 0.17 0.72 -0.75 4.35 4.44 2dbkA16 LEU 37 HB2 -0.11 -0.06 -0.08 -0.04 1.64 1.35 2dbkA16 LEU 37 HB3 -0.03 -0.01 0.02 -0.04 1.64 1.58 2dbkA16 LEU 37 HG -0.13 -0.03 -0.78 -0.04 1.64 0.66 2dbkA16 LEU 37 HD13 -0.27 -0.01 -0.18 -0.04 0.93 0.42 2dbkA16 LEU 37 HD23 -0.13 0.01 -0.12 -0.04 0.89 0.60 2dbkA16 GLU 38 H 0.00 0.21 0.10 -0.55 8.60 8.36 2dbkA16 GLU 38 HA 0.03 0.09 0.88 -0.75 4.29 4.54 2dbkA16 GLU 38 HB2 0.01 0.01 -0.01 -0.04 2.09 2.06 2dbkA16 GLU 38 HB3 -0.00 0.02 -0.20 -0.04 1.99 1.78 2dbkA16 GLU 38 HG2 0.00 -0.09 -0.08 -0.04 2.34 2.12 2dbkA16 GLU 38 HG3 0.00 0.16 -0.35 -0.04 2.34 2.11 2dbkA16 VAL 39 H 0.02 0.06 -0.04 -0.55 8.24 7.73 2dbkA16 VAL 39 HA 0.00 0.17 0.16 -0.75 4.13 3.70 2dbkA16 VAL 39 HB -0.01 -0.06 0.10 -0.04 2.12 2.11 2dbkA16 VAL 39 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.83 2dbkA16 VAL 39 HG23 -0.01 -0.00 -0.13 -0.04 0.95 0.76 2dbkA16 GLY 40 H -0.01 0.51 0.37 -0.55 8.43 8.76 2dbkA16 GLY 40 HA2 -0.04 -0.05 0.34 -0.51 4.01 3.76 2dbkA16 GLY 40 HA3 -0.02 0.13 0.85 -0.51 4.01 4.46 2dbkA16 ASP 41 H 0.01 0.04 0.30 -0.55 8.40 8.20 2dbkA16 ASP 41 HA 0.02 0.18 0.97 -0.75 4.63 5.04 2dbkA16 ASP 41 HB2 0.01 0.02 0.17 -0.04 2.71 2.87 2dbkA16 ASP 41 HB3 -0.01 0.03 -0.04 -0.04 2.70 2.63 2dbkA16 ILE 42 H 0.06 0.19 0.12 -0.55 8.25 8.07 2dbkA16 ILE 42 HA 0.19 0.06 0.47 -0.75 4.18 4.15 2dbkA16 ILE 42 HB 0.14 -0.04 0.17 -0.04 1.89 2.12 2dbkA16 ILE 42 HG12 0.10 -0.04 0.01 -0.04 1.49 1.52 2dbkA16 ILE 42 HG13 0.17 0.17 0.02 -0.04 1.21 1.53 2dbkA16 ILE 42 HG23 0.35 0.02 -0.16 -0.04 0.93 1.10 2dbkA16 ILE 42 HD13 0.29 -0.02 -0.18 -0.04 0.88 0.93 2dbkA16 VAL 43 H 0.11 0.67 0.25 -0.55 8.24 8.72 2dbkA16 VAL 43 HA -0.08 0.10 0.73 -0.75 4.13 4.13 2dbkA16 VAL 43 HB -0.11 0.06 0.20 -0.04 2.12 2.23 2dbkA16 VAL 43 HG13 -0.99 -0.03 -0.24 -0.04 0.97 -0.33 2dbkA16 VAL 43 HG23 -0.31 -0.02 -0.15 -0.04 0.95 0.43 2dbkA16 LYS 44 H -0.00 0.29 0.13 -0.55 8.42 8.28 2dbkA16 LYS 44 HA -0.27 0.23 0.75 -0.75 4.32 4.28 2dbkA16 LYS 44 HB2 0.02 0.02 0.05 -0.04 1.87 1.91 2dbkA16 LYS 44 HB3 -0.01 0.04 0.27 -0.04 1.79 2.05 2dbkA16 LYS 44 HG2 -0.20 0.02 -0.32 -0.04 1.46 0.91 2dbkA16 LYS 44 HG3 -0.46 0.04 -0.07 -0.04 1.46 0.93 2dbkA16 LYS 44 HD2 0.04 -0.00 0.03 -0.04 1.69 1.72 2dbkA16 LYS 44 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 2dbkA16 LYS 44 HE2 -0.07 0.02 -0.06 -0.04 2.99 2.84 2dbkA16 LYS 44 HE3 0.08 -0.03 -0.01 -0.04 2.99 2.99 2dbkA16 VAL 45 H -0.10 0.54 0.25 -0.55 8.24 8.38 2dbkA16 VAL 45 HA 0.12 0.17 1.00 -0.75 4.13 4.67 2dbkA16 VAL 45 HB 0.50 -0.04 -0.21 -0.04 2.12 2.34 2dbkA16 VAL 45 HG13 0.05 0.02 0.06 -0.04 0.97 1.06 2dbkA16 VAL 45 HG23 0.04 -0.00 -0.29 -0.04 0.95 0.66 2dbkA16 THR 46 H 0.02 0.33 0.32 -0.55 8.28 8.41 2dbkA16 THR 46 HA -0.08 0.16 0.89 -0.75 4.39 4.61 2dbkA16 THR 46 HB -0.03 0.00 0.06 -0.04 4.32 4.31 2dbkA16 THR 46 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.09 2dbkA16 ARG 47 H 0.01 0.19 0.24 -0.55 8.46 8.34 2dbkA16 ARG 47 HA -0.05 0.21 0.92 -0.75 4.34 4.67 2dbkA16 ARG 47 HB2 0.02 -0.03 0.12 -0.04 1.90 1.97 2dbkA16 ARG 47 HB3 0.00 0.00 -0.03 -0.04 1.80 1.73 2dbkA16 ARG 47 HG2 -0.01 0.06 -0.05 -0.04 1.67 1.63 2dbkA16 ARG 47 HG3 -0.01 -0.05 -0.41 -0.04 1.67 1.16 2dbkA16 ARG 47 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 2dbkA16 ARG 47 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 2dbkA16 MET 48 H -0.09 0.24 0.05 -0.55 8.47 8.13 2dbkA16 MET 48 HA 0.05 0.06 0.99 -0.75 4.52 4.86 2dbkA16 MET 48 HB2 -0.28 -0.00 0.10 -0.04 2.15 1.93 2dbkA16 MET 48 HB3 -0.46 0.13 -0.05 -0.04 2.03 1.61 2dbkA16 MET 48 HG2 -1.09 0.00 -0.13 -0.04 2.63 1.37 2dbkA16 MET 48 HG3 -0.46 -0.03 -0.29 -0.04 2.56 1.74 2dbkA16 MET 48 HE3 -1.38 -0.00 -0.07 -0.04 2.10 0.61 2dbkA16 ASN 49 H 0.20 0.18 0.10 -0.55 8.53 8.46 2dbkA16 ASN 49 HA 0.06 0.03 0.42 -0.75 4.76 4.51 2dbkA16 ASN 49 HB2 0.10 0.19 0.05 -0.04 2.88 3.18 2dbkA16 ASN 49 HB3 0.06 -0.11 0.07 -0.04 2.79 2.77 2dbkA16 ASN 49 HD21 0.04 0.23 -0.02 -0.04 7.03 7.24 2dbkA16 ASN 49 HD22 0.04 -0.03 -0.11 -0.04 7.74 7.60 2dbkA16 ILE 50 H 0.05 0.10 0.16 -0.55 8.25 8.01 2dbkA16 ILE 50 HA 0.06 0.15 0.36 -0.75 4.18 4.00 2dbkA16 ILE 50 HB 0.03 -0.08 0.11 -0.04 1.89 1.91 2dbkA16 ILE 50 HG12 0.01 0.02 0.04 -0.04 1.49 1.53 2dbkA16 ILE 50 HG13 0.02 0.08 0.05 -0.04 1.21 1.32 2dbkA16 ILE 50 HG23 0.03 0.02 -0.08 -0.04 0.93 0.86 2dbkA16 ILE 50 HD13 0.02 -0.00 0.09 -0.04 0.88 0.94 2dbkA16 ASN 51 H 0.05 0.01 -0.11 -0.55 8.53 7.94 2dbkA16 ASN 51 HA 0.05 0.04 0.32 -0.75 4.76 4.41 2dbkA16 ASN 51 HB2 0.03 0.01 0.09 -0.04 2.88 2.96 2dbkA16 ASN 51 HB3 0.04 -0.05 0.03 -0.04 2.79 2.76 2dbkA16 ASN 51 HD21 -0.00 -0.00 -0.03 -0.04 7.03 6.95 2dbkA16 ASN 51 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 2dbkA16 GLY 52 H 0.12 0.10 -0.51 -0.55 8.43 7.60 2dbkA16 GLY 52 HA2 0.33 0.12 0.30 -0.51 4.01 4.26 2dbkA16 GLY 52 HA3 0.21 0.03 0.50 -0.51 4.01 4.23 2dbkA16 GLN 53 H -0.07 0.06 0.00 -0.55 8.47 7.91 2dbkA16 GLN 53 HA -0.63 0.10 0.54 -0.75 4.36 3.62 2dbkA16 GLN 53 HB2 -0.33 0.06 -0.06 -0.04 2.15 1.78 2dbkA16 GLN 53 HB3 -0.24 -0.04 -0.00 -0.04 2.02 1.70 2dbkA16 GLN 53 HG2 -0.09 0.07 -0.28 -0.04 2.40 2.05 2dbkA16 GLN 53 HG3 -0.10 0.01 -0.07 -0.04 2.39 2.19 2dbkA16 GLN 53 HE21 -0.05 0.05 -0.03 -0.04 6.97 6.89 2dbkA16 GLN 53 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 2dbkA16 TRP 54 H -0.84 0.25 0.28 -0.55 7.97 7.12 2dbkA16 TRP 54 HA -0.11 -0.01 0.99 -0.75 4.62 4.73 2dbkA16 TRP 54 HB2 -0.36 0.01 -0.00 -0.04 3.23 2.83 2dbkA16 TRP 54 HB3 -0.08 0.11 0.19 -0.04 3.23 3.41 2dbkA16 TRP 54 HD1 -0.03 0.00 -0.41 -0.04 7.22 6.74 2dbkA16 TRP 54 HE1 0.04 0.06 -0.00 -0.04 10.20 10.25 2dbkA16 TRP 54 HE3 0.15 -0.00 -0.08 -0.04 7.59 7.62 2dbkA16 TRP 54 HZ2 -0.05 0.00 0.01 -0.04 7.44 7.36 2dbkA16 TRP 54 HZ3 0.28 0.02 -0.09 -0.04 7.13 7.30 2dbkA16 TRP 54 HH2 0.14 0.03 -0.02 -0.04 7.19 7.30 2dbkA16 GLU 55 H 0.17 0.59 0.32 -0.55 8.60 9.14 2dbkA16 GLU 55 HA 0.11 0.23 0.96 -0.75 4.29 4.83 2dbkA16 GLU 55 HB2 0.06 -0.04 0.02 -0.04 2.09 2.10 2dbkA16 GLU 55 HB3 0.07 -0.08 0.24 -0.04 1.99 2.18 2dbkA16 GLU 55 HG2 0.07 0.02 -0.14 -0.04 2.34 2.24 2dbkA16 GLU 55 HG3 0.06 0.04 -0.07 -0.04 2.34 2.33 2dbkA16 GLY 56 H 0.36 0.40 0.23 -0.55 8.43 8.87 2dbkA16 GLY 56 HA2 0.17 0.20 1.10 -0.51 4.01 4.97 2dbkA16 GLY 56 HA3 0.37 0.01 0.13 -0.51 4.01 4.00 2dbkA16 GLU 57 H 0.05 0.51 0.30 -0.55 8.60 8.91 2dbkA16 GLU 57 HA 0.04 0.36 1.15 -0.75 4.29 5.09 2dbkA16 GLU 57 HB2 0.04 -0.03 -0.05 -0.04 2.09 2.00 2dbkA16 GLU 57 HB3 0.03 -0.01 0.12 -0.04 1.99 2.08 2dbkA16 GLU 57 HG2 0.02 0.08 -0.47 -0.04 2.34 1.93 2dbkA16 GLU 57 HG3 0.02 -0.00 -0.16 -0.04 2.34 2.16 2dbkA16 VAL 58 H 0.00 0.89 0.34 -0.55 8.24 8.92 2dbkA16 VAL 58 HA 0.01 0.07 0.89 -0.75 4.13 4.35 2dbkA16 VAL 58 HB -0.05 0.07 0.04 -0.04 2.12 2.13 2dbkA16 VAL 58 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 2dbkA16 VAL 58 HG23 -0.07 0.05 -0.27 -0.04 0.95 0.61 2dbkA16 ASN 59 H 0.01 0.16 0.17 -0.55 8.53 8.32 2dbkA16 ASN 59 HA 0.01 0.02 0.35 -0.75 4.76 4.38 2dbkA16 ASN 59 HB2 -0.01 0.30 0.10 -0.04 2.88 3.22 2dbkA16 ASN 59 HB3 -0.00 0.00 0.19 -0.04 2.79 2.94 2dbkA16 ASN 59 HD21 -0.01 0.12 -0.10 -0.04 7.03 6.99 2dbkA16 ASN 59 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.60 2dbkA16 GLY 60 H 0.01 0.03 -0.10 -0.55 8.43 7.82 2dbkA16 GLY 60 HA2 0.01 -0.02 0.23 -0.51 4.01 3.73 2dbkA16 GLY 60 HA3 0.01 0.07 0.37 -0.51 4.01 3.95 2dbkA16 ARG 61 H 0.01 0.02 -0.47 -0.55 8.46 7.47 2dbkA16 ARG 61 HA 0.01 0.09 0.68 -0.75 4.34 4.36 2dbkA16 ARG 61 HB2 -0.00 0.11 -0.13 -0.04 1.90 1.85 2dbkA16 ARG 61 HB3 -0.00 0.18 -0.00 -0.04 1.80 1.93 2dbkA16 ARG 61 HG2 -0.01 -0.06 -0.07 -0.04 1.67 1.48 2dbkA16 ARG 61 HG3 0.01 -0.02 -0.36 -0.04 1.67 1.26 2dbkA16 ARG 61 HD2 0.00 -0.04 0.06 -0.04 3.22 3.20 2dbkA16 ARG 61 HD3 -0.00 0.02 0.04 -0.04 3.22 3.24 2dbkA16 LYS 62 H 0.02 0.23 0.13 -0.55 8.42 8.24 2dbkA16 LYS 62 HA 0.05 0.35 1.21 -0.75 4.32 5.18 2dbkA16 LYS 62 HB2 0.05 0.01 -0.06 -0.04 1.87 1.82 2dbkA16 LYS 62 HB3 0.04 -0.05 -0.09 -0.04 1.79 1.64 2dbkA16 LYS 62 HG2 0.02 -0.03 0.03 -0.04 1.46 1.43 2dbkA16 LYS 62 HG3 0.02 0.04 0.17 -0.04 1.46 1.65 2dbkA16 LYS 62 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 2dbkA16 LYS 62 HD3 0.03 -0.00 -0.06 -0.04 1.68 1.60 2dbkA16 LYS 62 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 2dbkA16 LYS 62 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2dbkA16 GLY 63 H 0.10 0.44 0.32 -0.55 8.43 8.74 2dbkA16 GLY 63 HA2 0.04 0.11 0.72 -0.51 4.01 4.38 2dbkA16 GLY 63 HA3 0.04 0.06 0.21 -0.51 4.01 3.80 2dbkA16 LEU 64 H 0.01 0.63 0.34 -0.55 8.37 8.80 2dbkA16 LEU 64 HA -0.04 0.30 0.81 -0.75 4.35 4.66 2dbkA16 LEU 64 HB2 -0.05 -0.05 0.12 -0.04 1.64 1.62 2dbkA16 LEU 64 HB3 -0.11 -0.04 -0.01 -0.04 1.64 1.44 2dbkA16 LEU 64 HG -0.01 0.02 0.07 -0.04 1.64 1.69 2dbkA16 LEU 64 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 2dbkA16 LEU 64 HD23 -0.01 0.00 -0.16 -0.04 0.89 0.68 2dbkA16 PHE 65 H -0.40 0.32 0.29 -0.55 8.34 7.99 2dbkA16 PHE 65 HA -0.17 0.22 0.94 -0.75 4.62 4.86 2dbkA16 PHE 65 HB2 -0.16 0.05 -0.06 -0.04 3.15 2.93 2dbkA16 PHE 65 HB3 -0.10 0.04 -0.17 -0.04 3.06 2.79 2dbkA16 PHE 65 HD2 -0.06 0.16 -0.16 -0.04 7.28 7.18 2dbkA16 PHE 65 HE2 0.17 -0.03 -0.15 -0.04 7.38 7.33 2dbkA16 PHE 65 HZ 0.42 0.02 -0.20 -0.04 7.32 7.52 2dbkA16 PRO 66 HA -0.62 0.04 0.45 -0.51 4.44 3.79 2dbkA16 PRO 66 HB2 -0.28 -0.08 -0.04 -0.04 2.28 1.84 2dbkA16 PRO 66 HB3 -0.31 0.07 0.06 -0.04 2.02 1.81 2dbkA16 PRO 66 HG2 -0.06 -0.01 0.06 -0.04 2.03 1.97 2dbkA16 PRO 66 HG3 -0.13 0.09 0.03 -0.04 2.03 1.98 2dbkA16 PRO 66 HD2 -0.08 0.15 0.18 -0.04 3.68 3.88 2dbkA16 PRO 66 HD3 -0.14 0.19 0.15 -0.04 3.65 3.81 2dbkA16 PHE 67 H -1.23 0.20 0.18 -0.55 8.34 6.94 2dbkA16 PHE 67 HA -0.51 0.13 0.46 -0.75 4.62 3.95 2dbkA16 PHE 67 HB2 -0.12 0.06 0.05 -0.04 3.15 3.11 2dbkA16 PHE 67 HB3 -1.74 0.08 0.13 -0.04 3.06 1.49 2dbkA16 PHE 67 HD2 -0.30 0.22 -0.13 -0.04 7.28 7.03 2dbkA16 PHE 67 HE2 -0.04 -0.00 0.02 -0.04 7.38 7.32 2dbkA16 PHE 67 HZ -0.03 0.03 0.02 -0.04 7.32 7.31 2dbkA16 THR 68 H -0.51 0.02 -0.18 -0.55 8.28 7.06 2dbkA16 THR 68 HA 0.22 0.16 0.39 -0.75 4.39 4.41 2dbkA16 THR 68 HB 0.10 -0.00 0.06 -0.04 4.32 4.44 2dbkA16 THR 68 HG23 -0.16 -0.02 -0.11 -0.04 1.22 0.89 2dbkA16 HIS 69 H 0.05 0.16 -0.88 -0.55 8.41 7.20 2dbkA16 HIS 69 HA 0.00 0.13 0.69 -0.75 4.63 4.71 2dbkA16 HIS 69 HB2 -0.05 -0.07 -0.06 -0.04 3.26 3.05 2dbkA16 HIS 69 HB3 -0.00 0.24 0.01 -0.04 3.20 3.40 2dbkA16 HIS 69 HD2 -0.02 0.03 -0.14 -0.04 6.97 6.79 2dbkA16 HIS 69 HE1 -0.02 0.38 -0.31 -0.04 7.75 7.76 2dbkA16 VAL 70 H 0.18 0.18 -0.10 -0.55 8.24 7.95 2dbkA16 VAL 70 HA 0.13 0.00 0.92 -0.75 4.13 4.43 2dbkA16 VAL 70 HB 0.25 0.06 -0.28 -0.04 2.12 2.11 2dbkA16 VAL 70 HG13 0.17 -0.03 -0.23 -0.04 0.97 0.84 2dbkA16 VAL 70 HG23 0.40 0.05 -0.03 -0.04 0.95 1.33 2dbkA16 LYS 71 H 0.14 0.56 0.22 -0.55 8.42 8.78 2dbkA16 LYS 71 HA 0.16 0.16 0.95 -0.75 4.32 4.84 2dbkA16 LYS 71 HB2 0.06 -0.02 -0.04 -0.04 1.87 1.84 2dbkA16 LYS 71 HB3 0.08 -0.02 0.08 -0.04 1.79 1.89 2dbkA16 LYS 71 HG2 0.13 0.20 -0.12 -0.04 1.46 1.62 2dbkA16 LYS 71 HG3 0.09 -0.02 0.03 -0.04 1.46 1.51 2dbkA16 LYS 71 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 2dbkA16 LYS 71 HD3 0.05 0.00 -0.03 -0.04 1.68 1.67 2dbkA16 LYS 71 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 2dbkA16 LYS 71 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2dbkA16 ILE 72 H 0.20 0.14 0.14 -0.55 8.25 8.17 2dbkA16 ILE 72 HA 0.25 0.10 0.57 -0.75 4.18 4.34 2dbkA16 ILE 72 HB 0.13 -0.03 0.11 -0.04 1.89 2.05 2dbkA16 ILE 72 HG12 0.26 -0.00 0.02 -0.04 1.49 1.72 2dbkA16 ILE 72 HG13 0.14 -0.01 0.01 -0.04 1.21 1.31 2dbkA16 ILE 72 HG23 0.05 0.01 -0.05 -0.04 0.93 0.89 2dbkA16 ILE 72 HD13 0.17 0.02 -0.09 -0.04 0.88 0.94 2dbkA16 PHE 73 H 0.06 0.42 0.35 -0.55 8.34 8.62 2dbkA16 PHE 73 HA 0.05 0.08 0.63 -0.75 4.62 4.63 2dbkA16 PHE 73 HB2 0.03 -0.04 0.06 -0.04 3.15 3.17 2dbkA16 PHE 73 HB3 0.05 0.08 -0.28 -0.04 3.06 2.87 2dbkA16 PHE 73 HD2 0.05 0.10 -0.08 -0.04 7.28 7.31 2dbkA16 PHE 73 HE2 0.05 -0.07 -0.16 -0.04 7.38 7.16 2dbkA16 PHE 73 HZ 0.04 0.03 -0.11 -0.04 7.32 7.24 2dbkA16 ASP 74 H 0.14 0.12 0.12 -0.55 8.40 8.24 2dbkA16 ASP 74 HA -0.12 0.18 0.64 -0.75 4.63 4.59 2dbkA16 ASP 74 HB2 0.05 -0.00 0.18 -0.04 2.71 2.90 2dbkA16 ASP 74 HB3 -0.00 -0.04 0.04 -0.04 2.70 2.65 2dbkA16 PRO 75 HA -0.16 0.07 0.40 -0.51 4.44 4.25 2dbkA16 PRO 75 HB2 -0.40 0.13 0.15 -0.04 2.28 2.11 2dbkA16 PRO 75 HB3 -0.50 0.02 0.17 -0.04 2.02 1.67 2dbkA16 PRO 75 HG2 -0.15 0.04 0.01 -0.04 2.03 1.90 2dbkA16 PRO 75 HG3 -0.07 0.03 0.13 -0.04 2.03 2.08 2dbkA16 PRO 75 HD2 -0.13 0.00 0.29 -0.04 3.68 3.81 2dbkA16 PRO 75 HD3 -0.32 0.42 0.45 -0.04 3.65 4.16 2dbkA16 GLN 76 H -0.06 -0.03 -0.88 -0.55 8.47 6.96 2dbkA16 GLN 76 HA -0.05 0.18 0.40 -0.75 4.36 4.13 2dbkA16 GLN 76 HB2 -0.01 -0.05 0.04 -0.04 2.15 2.09 2dbkA16 GLN 76 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.09 2dbkA16 GLN 76 HG2 -0.02 -0.02 -0.01 -0.04 2.40 2.31 2dbkA16 GLN 76 HG3 -0.04 0.07 -0.07 -0.04 2.39 2.32 2dbkA16 GLN 76 HE21 -0.04 0.06 -0.09 -0.04 6.97 6.85 2dbkA16 GLN 76 HE22 -0.05 0.02 -0.04 -0.04 7.69 7.59 2dbkA16 ASN 77 H -0.00 0.54 -0.66 -0.55 8.53 7.86 2dbkA16 ASN 77 HA 0.03 0.16 0.68 -0.75 4.76 4.87 2dbkA16 ASN 77 HB2 0.10 0.12 0.02 -0.04 2.88 3.07 2dbkA16 ASN 77 HB3 0.04 -0.13 0.07 -0.04 2.79 2.73 2dbkA16 ASN 77 HD21 0.07 0.08 -0.02 -0.04 7.03 7.12 2dbkA16 ASN 77 HD22 0.03 -0.02 0.02 -0.04 7.74 7.72 2dbkA16 PRO 78 HA -0.00 0.13 0.31 -0.51 4.44 4.37 2dbkA16 PRO 78 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 2dbkA16 PRO 78 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2dbkA16 PRO 78 HG2 0.01 -0.01 0.01 -0.04 2.03 2.00 2dbkA16 PRO 78 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 2dbkA16 PRO 78 HD2 0.02 0.03 0.23 -0.04 3.68 3.91 2dbkA16 PRO 78 HD3 0.01 0.28 0.24 -0.04 3.65 4.14 2dbkA16 ASP 79 H 0.01 -0.03 -0.53 -0.55 8.40 7.30 2dbkA16 ASP 79 HA -0.00 0.19 0.76 -0.75 4.63 4.82 2dbkA16 ASP 79 HB2 0.00 -0.05 0.06 -0.04 2.71 2.68 2dbkA16 ASP 79 HB3 -0.00 0.01 -0.04 -0.04 2.70 2.63 2dbkA16 GLU 80 H 0.01 -0.01 -0.09 -0.55 8.60 7.96 2dbkA16 GLU 80 HA 0.00 -0.02 0.37 -0.75 4.29 3.89 2dbkA16 GLU 80 HB2 0.03 -0.04 0.15 -0.04 2.09 2.19 2dbkA16 GLU 80 HB3 0.01 0.21 0.04 -0.04 1.99 2.21 2dbkA16 GLU 80 HG2 0.03 0.03 0.01 -0.04 2.34 2.36 2dbkA16 GLU 80 HG3 0.01 -0.10 0.01 -0.04 2.34 2.22 2dbkA16 ASN 81 H -0.01 0.35 0.42 -0.55 8.53 8.75 2dbkA16 ASN 81 HA -0.02 0.08 0.31 -0.75 4.76 4.38 2dbkA16 ASN 81 HB2 -0.01 0.12 0.17 -0.04 2.88 3.12 2dbkA16 ASN 81 HB3 -0.01 -0.13 0.15 -0.04 2.79 2.76 2dbkA16 ASN 81 HD21 -0.01 0.09 0.02 -0.04 7.03 7.09 2dbkA16 ASN 81 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.66 2dbkA16 GLU 82 H -0.01 0.03 -0.02 -0.55 8.60 8.06 2dbkA16 GLU 82 HA -0.02 0.09 0.67 -0.75 4.29 4.27 2dbkA16 GLU 82 HB2 0.00 0.01 0.05 -0.04 2.09 2.11 2dbkA16 GLU 82 HB3 0.00 -0.02 0.07 -0.04 1.99 2.00 2dbkA16 GLU 82 HG2 0.00 0.02 0.02 -0.04 2.34 2.33 2dbkA16 GLU 82 HG3 -0.00 -0.04 -0.02 -0.04 2.34 2.24 2dbkA16 SER 83 H -0.02 0.08 0.15 -0.55 8.46 8.14 2dbkA16 SER 83 HA -0.03 0.02 0.33 -0.75 4.49 4.06 2dbkA16 SER 83 HB2 0.02 0.13 -0.25 -0.04 3.95 3.80 2dbkA16 SER 83 HB3 0.04 -0.00 0.22 -0.04 3.93 4.15 2dbkA16 GLY 84 H -0.14 -0.12 -0.23 -0.55 8.43 7.40 2dbkA16 GLY 84 HA2 -0.41 0.08 0.79 -0.51 4.01 3.96 2dbkA16 GLY 84 HA3 -0.15 0.27 0.27 -0.51 4.01 3.89 2dbkA16 PRO 85 HA -0.07 0.09 0.39 -0.51 4.44 4.34 2dbkA16 PRO 85 HB2 -0.03 -0.03 -0.02 -0.04 2.28 2.16 2dbkA16 PRO 85 HB3 -0.04 0.04 0.09 -0.04 2.02 2.07 2dbkA16 PRO 85 HG2 -0.04 -0.13 0.14 -0.04 2.03 1.96 2dbkA16 PRO 85 HG3 -0.03 0.07 0.15 -0.04 2.03 2.17 2dbkA16 PRO 85 HD2 -0.08 -0.13 0.19 -0.04 3.68 3.63 2dbkA16 PRO 85 HD3 -0.06 0.31 0.19 -0.04 3.65 4.05 2dbkA16 SER 86 H -0.07 0.00 -0.14 -0.55 8.46 7.70 2dbkA16 SER 86 HA 0.00 0.08 0.50 -0.75 4.49 4.32 2dbkA16 SER 86 HB2 0.03 0.02 -0.02 -0.04 3.95 3.94 2dbkA16 SER 86 HB3 -0.00 0.01 0.09 -0.04 3.93 3.99 2dbkA16 SER 87 H 0.03 0.20 0.14 -0.55 8.46 8.29 2dbkA16 SER 87 HA 0.22 0.16 0.91 -0.75 4.49 5.02 2dbkA16 SER 87 HB2 0.07 0.09 -0.03 -0.04 3.95 4.04 2dbkA16 SER 87 HB3 0.04 0.01 0.26 -0.04 3.93 4.20 2dbkA16 GLY 88 H 0.14 0.22 -0.08 -0.55 8.43 8.17 2dbkA16 GLY 88 HA2 0.03 0.24 0.64 -0.51 4.01 4.41 2dbkA16 GLY 88 HA3 0.05 0.01 0.13 -0.51 4.01 3.69