============================================================================= 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 5.160 -4.562 -4.296 -99.200 -91.000 TYR 30 0.840 -6.724 14.337 14.306 -99.200 -91.000 TRP 54 1.040 -6.773 -0.293 -0.456 -99.200 -91.000 TRP6 54 1.020 -5.700 0.411 -2.435 -99.200 -91.000 PHE 65 1.000 -2.058 2.246 1.338 -99.200 -91.000 PHE 67 1.000 -10.080 4.396 -2.691 -99.200 -91.000 HIS 69 0.900 -4.682 11.203 -0.346 -99.200 -91.000 PHE 73 1.000 4.740 0.597 -9.434 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbkA8 GLY 1 HA2 -0.00 -0.04 0.13 -0.51 4.01 3.59 2dbkA8 GLY 1 HA3 -0.00 -0.07 0.20 -0.51 4.01 3.62 2dbkA8 SER 2 H -0.00 0.16 0.08 -0.55 8.46 8.15 2dbkA8 SER 2 HA 0.00 0.19 0.89 -0.75 4.49 4.82 2dbkA8 SER 2 HB2 0.00 0.03 -0.12 -0.04 3.95 3.82 2dbkA8 SER 2 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95 2dbkA8 SER 3 H 0.00 0.27 -0.02 -0.55 8.46 8.16 2dbkA8 SER 3 HA 0.00 0.02 0.54 -0.75 4.49 4.30 2dbkA8 SER 3 HB2 0.00 0.13 -0.19 -0.04 3.95 3.85 2dbkA8 SER 3 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 2dbkA8 GLY 4 H 0.00 0.11 0.09 -0.55 8.43 8.09 2dbkA8 GLY 4 HA2 0.00 0.00 0.28 -0.51 4.01 3.79 2dbkA8 GLY 4 HA3 0.00 0.21 0.75 -0.51 4.01 4.46 2dbkA8 SER 5 H 0.00 0.02 0.10 -0.55 8.46 8.04 2dbkA8 SER 5 HA 0.00 0.23 0.84 -0.75 4.49 4.81 2dbkA8 SER 5 HB2 0.00 -0.06 -0.01 -0.04 3.95 3.84 2dbkA8 SER 5 HB3 0.00 0.06 0.09 -0.04 3.93 4.04 2dbkA8 SER 6 H 0.00 0.10 0.11 -0.55 8.46 8.14 2dbkA8 SER 6 HA 0.00 0.08 0.59 -0.75 4.49 4.41 2dbkA8 SER 6 HB2 0.00 -0.01 -0.05 -0.04 3.95 3.85 2dbkA8 SER 6 HB3 0.00 0.08 -0.01 -0.04 3.93 3.96 2dbkA8 GLY 7 H 0.00 0.09 0.09 -0.55 8.43 8.07 2dbkA8 GLY 7 HA2 0.01 0.03 0.42 -0.51 4.01 3.95 2dbkA8 GLY 7 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 2dbkA8 PRO 8 HA 0.01 0.15 0.34 -0.51 4.44 4.43 2dbkA8 PRO 8 HB2 0.01 -0.01 0.12 -0.04 2.28 2.35 2dbkA8 PRO 8 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 2dbkA8 PRO 8 HG2 0.01 0.01 -0.07 -0.04 2.03 1.94 2dbkA8 PRO 8 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 2dbkA8 PRO 8 HD2 0.01 0.03 0.16 -0.04 3.68 3.84 2dbkA8 PRO 8 HD3 0.01 0.15 0.18 -0.04 3.65 3.95 2dbkA8 LEU 9 H 0.00 0.16 0.14 -0.55 8.37 8.13 2dbkA8 LEU 9 HA 0.00 0.25 0.87 -0.75 4.35 4.72 2dbkA8 LEU 9 HB2 -0.00 0.03 -0.01 -0.04 1.64 1.62 2dbkA8 LEU 9 HB3 0.00 0.04 -0.14 -0.04 1.64 1.50 2dbkA8 LEU 9 HG -0.00 -0.06 -0.27 -0.04 1.64 1.26 2dbkA8 LEU 9 HD13 -0.00 0.00 -0.11 -0.04 0.93 0.78 2dbkA8 LEU 9 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2dbkA8 PRO 10 HA 0.00 0.08 0.40 -0.51 4.44 4.41 2dbkA8 PRO 10 HB2 -0.00 0.01 0.14 -0.04 2.28 2.38 2dbkA8 PRO 10 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2dbkA8 PRO 10 HG2 -0.00 0.01 0.13 -0.04 2.03 2.12 2dbkA8 PRO 10 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2dbkA8 PRO 10 HD2 0.00 0.09 0.16 -0.04 3.68 3.89 2dbkA8 PRO 10 HD3 0.00 0.18 0.13 -0.04 3.65 3.92 2dbkA8 SER 11 H -0.00 0.40 0.32 -0.55 8.46 8.63 2dbkA8 SER 11 HA -0.01 0.12 0.91 -0.75 4.49 4.76 2dbkA8 SER 11 HB2 -0.01 0.08 0.00 -0.04 3.95 3.98 2dbkA8 SER 11 HB3 -0.01 -0.02 -0.22 -0.04 3.93 3.64 2dbkA8 THR 12 H -0.02 0.12 0.10 -0.55 8.28 7.93 2dbkA8 THR 12 HA -0.02 0.16 0.64 -0.75 4.39 4.42 2dbkA8 THR 12 HB -0.03 0.04 0.01 -0.04 4.32 4.30 2dbkA8 THR 12 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 2dbkA8 GLN 13 H -0.03 0.08 0.08 -0.55 8.47 8.06 2dbkA8 GLN 13 HA -0.06 0.22 0.91 -0.75 4.36 4.68 2dbkA8 GLN 13 HB2 -0.06 -0.05 0.13 -0.04 2.15 2.13 2dbkA8 GLN 13 HB3 -0.08 0.06 -0.02 -0.04 2.02 1.94 2dbkA8 GLN 13 HG2 -0.10 0.09 -0.05 -0.04 2.40 2.30 2dbkA8 GLN 13 HG3 -0.06 -0.10 -0.33 -0.04 2.39 1.86 2dbkA8 GLN 13 HE21 -0.08 -0.00 -0.06 -0.04 6.97 6.79 2dbkA8 GLN 13 HE22 -0.09 0.00 -0.02 -0.04 7.69 7.53 2dbkA8 ASN 14 H -0.05 0.30 0.02 -0.55 8.53 8.26 2dbkA8 ASN 14 HA -0.03 0.09 0.82 -0.75 4.76 4.89 2dbkA8 ASN 14 HB2 -0.02 -0.02 -0.23 -0.04 2.88 2.57 2dbkA8 ASN 14 HB3 -0.01 0.02 -0.01 -0.04 2.79 2.75 2dbkA8 ASN 14 HD21 -0.00 0.00 -0.05 -0.04 7.03 6.93 2dbkA8 ASN 14 HD22 -0.00 -0.00 -0.04 -0.04 7.74 7.66 2dbkA8 GLY 15 H -0.03 0.07 0.10 -0.55 8.43 8.02 2dbkA8 GLY 15 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.79 2dbkA8 GLY 15 HA3 -0.00 0.09 0.39 -0.51 4.01 3.98 2dbkA8 PRO 16 HA -0.21 0.05 0.51 -0.51 4.44 4.28 2dbkA8 PRO 16 HB2 -0.64 0.05 -0.04 -0.04 2.28 1.60 2dbkA8 PRO 16 HB3 -0.17 -0.01 0.09 -0.04 2.02 1.89 2dbkA8 PRO 16 HG2 0.18 0.04 0.14 -0.04 2.03 2.34 2dbkA8 PRO 16 HG3 0.07 0.01 0.09 -0.04 2.03 2.15 2dbkA8 PRO 16 HD2 0.05 0.11 0.24 -0.04 3.68 4.04 2dbkA8 PRO 16 HD3 -0.01 0.07 0.19 -0.04 3.65 3.86 2dbkA8 VAL 17 H -0.28 0.17 0.27 -0.55 8.24 7.86 2dbkA8 VAL 17 HA -0.19 0.11 0.60 -0.75 4.13 3.90 2dbkA8 VAL 17 HB -0.23 -0.04 0.15 -0.04 2.12 1.96 2dbkA8 VAL 17 HG13 -0.13 -0.01 -0.05 -0.04 0.97 0.74 2dbkA8 VAL 17 HG23 -0.18 0.02 0.04 -0.04 0.95 0.78 2dbkA8 PHE 18 H -0.04 0.24 0.27 -0.55 8.34 8.25 2dbkA8 PHE 18 HA 0.02 0.26 0.96 -0.75 4.62 5.12 2dbkA8 PHE 18 HB2 -0.36 0.05 0.09 -0.04 3.15 2.89 2dbkA8 PHE 18 HB3 -0.01 -0.07 -0.08 -0.04 3.06 2.86 2dbkA8 PHE 18 HD2 -0.06 -0.02 -0.07 -0.04 7.28 7.09 2dbkA8 PHE 18 HE2 -0.02 -0.02 -0.00 -0.04 7.38 7.30 2dbkA8 PHE 18 HZ -0.01 -0.05 -0.02 -0.04 7.32 7.20 2dbkA8 ALA 19 H 0.26 0.34 0.16 -0.55 8.40 8.61 2dbkA8 ALA 19 HA 0.34 0.18 1.02 -0.75 4.34 5.13 2dbkA8 ALA 19 HB3 0.39 -0.01 -0.19 -0.04 1.41 1.55 2dbkA8 LYS 20 H 0.49 0.40 0.25 -0.55 8.42 9.02 2dbkA8 LYS 20 HA 0.14 0.12 0.57 -0.75 4.32 4.41 2dbkA8 LYS 20 HB2 -0.22 -0.00 -0.00 -0.04 1.87 1.60 2dbkA8 LYS 20 HB3 0.02 0.04 0.14 -0.04 1.79 1.94 2dbkA8 LYS 20 HG2 -0.03 -0.01 -0.40 -0.04 1.46 0.98 2dbkA8 LYS 20 HG3 -0.05 -0.03 -0.17 -0.04 1.46 1.18 2dbkA8 LYS 20 HD2 -0.39 -0.00 -0.08 -0.04 1.69 1.18 2dbkA8 LYS 20 HD3 -0.19 -0.01 -0.08 -0.04 1.68 1.36 2dbkA8 LYS 20 HE2 -0.08 0.02 -0.07 -0.04 2.99 2.83 2dbkA8 LYS 20 HE3 -0.10 0.00 -0.07 -0.04 2.99 2.78 2dbkA8 ALA 21 H 0.05 0.72 0.39 -0.55 8.40 9.00 2dbkA8 ALA 21 HA 0.06 -0.01 0.57 -0.75 4.34 4.20 2dbkA8 ALA 21 HB3 0.01 0.03 0.20 -0.04 1.41 1.61 2dbkA8 ILE 22 H 0.05 0.31 0.40 -0.55 8.25 8.46 2dbkA8 ILE 22 HA 0.00 0.09 0.66 -0.75 4.18 4.18 2dbkA8 ILE 22 HB 0.00 -0.03 0.07 -0.04 1.89 1.88 2dbkA8 ILE 22 HG12 0.05 -0.06 0.05 -0.04 1.49 1.49 2dbkA8 ILE 22 HG13 0.01 0.08 0.06 -0.04 1.21 1.32 2dbkA8 ILE 22 HG23 0.03 0.01 -0.01 -0.04 0.93 0.92 2dbkA8 ILE 22 HD13 0.00 -0.02 -0.13 -0.04 0.88 0.69 2dbkA8 GLN 23 H 0.03 0.15 0.01 -0.55 8.47 8.11 2dbkA8 GLN 23 HA -0.01 0.19 0.83 -0.75 4.36 4.62 2dbkA8 GLN 23 HB2 -0.02 0.04 -0.00 -0.04 2.15 2.12 2dbkA8 GLN 23 HB3 -0.02 -0.01 0.05 -0.04 2.02 2.00 2dbkA8 GLN 23 HG2 -0.04 0.00 0.01 -0.04 2.40 2.33 2dbkA8 GLN 23 HG3 -0.04 -0.01 -0.38 -0.04 2.39 1.92 2dbkA8 GLN 23 HE21 -0.10 0.03 -0.03 -0.04 6.97 6.84 2dbkA8 GLN 23 HE22 -0.21 0.03 0.02 -0.04 7.69 7.50 2dbkA8 LYS 24 H 0.01 0.15 0.09 -0.55 8.42 8.11 2dbkA8 LYS 24 HA 0.02 0.07 0.57 -0.75 4.32 4.22 2dbkA8 LYS 24 HB2 0.00 -0.03 0.08 -0.04 1.87 1.89 2dbkA8 LYS 24 HB3 0.01 0.00 0.09 -0.04 1.79 1.85 2dbkA8 LYS 24 HG2 0.00 0.12 -0.17 -0.04 1.46 1.38 2dbkA8 LYS 24 HG3 0.00 -0.09 0.09 -0.04 1.46 1.42 2dbkA8 LYS 24 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 2dbkA8 LYS 24 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2dbkA8 LYS 24 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2dbkA8 LYS 24 HE3 -0.00 0.06 -0.07 -0.04 2.99 2.93 2dbkA8 ARG 25 H 0.02 0.38 0.09 -0.55 8.46 8.39 2dbkA8 ARG 25 HA 0.05 0.08 0.76 -0.75 4.34 4.47 2dbkA8 ARG 25 HB2 0.01 -0.01 -0.05 -0.04 1.90 1.81 2dbkA8 ARG 25 HB3 -0.01 -0.19 0.23 -0.04 1.80 1.79 2dbkA8 ARG 25 HG2 -0.05 0.15 -0.01 -0.04 1.67 1.72 2dbkA8 ARG 25 HG3 -0.06 0.03 -0.22 -0.04 1.67 1.39 2dbkA8 ARG 25 HD2 -0.23 -0.04 -0.06 -0.04 3.22 2.86 2dbkA8 ARG 25 HD3 -0.25 -0.02 -0.02 -0.04 3.22 2.88 2dbkA8 VAL 26 H -0.00 0.17 0.05 -0.55 8.24 7.90 2dbkA8 VAL 26 HA -0.03 0.26 0.92 -0.75 4.13 4.53 2dbkA8 VAL 26 HB -0.01 -0.05 0.12 -0.04 2.12 2.14 2dbkA8 VAL 26 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.82 2dbkA8 VAL 26 HG23 -0.00 0.02 -0.25 -0.04 0.95 0.68 2dbkA8 PRO 27 HA -0.10 -0.10 0.42 -0.51 4.44 4.16 2dbkA8 PRO 27 HB2 -0.10 0.21 -0.07 -0.04 2.28 2.27 2dbkA8 PRO 27 HB3 -0.07 -0.07 -0.12 -0.04 2.02 1.72 2dbkA8 PRO 27 HG2 -0.06 0.03 0.03 -0.04 2.03 1.99 2dbkA8 PRO 27 HG3 -0.04 0.14 -0.27 -0.04 2.03 1.81 2dbkA8 PRO 27 HD2 -0.04 0.09 0.16 -0.04 3.68 3.85 2dbkA8 PRO 27 HD3 -0.04 0.13 -0.23 -0.04 3.65 3.46 2dbkA8 CYS 28 H -0.21 0.00 0.18 -0.55 8.50 7.93 2dbkA8 CYS 28 HA -0.17 0.09 0.35 -0.75 4.58 4.09 2dbkA8 CYS 28 HB2 -0.87 -0.04 0.13 -0.04 2.97 2.16 2dbkA8 CYS 28 HB3 -1.12 -0.14 0.11 -0.04 2.97 1.78 2dbkA8 ALA 29 H -0.14 0.06 0.17 -0.55 8.40 7.94 2dbkA8 ALA 29 HA -0.07 0.21 0.42 -0.75 4.34 4.14 2dbkA8 ALA 29 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 2dbkA8 TYR 30 H -0.02 -0.01 -0.03 -0.55 8.29 7.68 2dbkA8 TYR 30 HA -0.00 0.10 0.34 -0.75 4.56 4.24 2dbkA8 TYR 30 HB2 -0.00 0.02 -0.01 -0.04 3.06 3.02 2dbkA8 TYR 30 HB3 -0.00 0.01 0.08 -0.04 2.98 3.03 2dbkA8 TYR 30 HD2 -0.00 0.01 -0.06 -0.04 7.15 7.06 2dbkA8 TYR 30 HE2 -0.01 0.02 0.02 -0.04 6.85 6.85 2dbkA8 ASP 31 H -0.87 -0.08 -0.52 -0.55 8.40 6.39 2dbkA8 ASP 31 HA -0.03 -0.08 0.42 -0.75 4.63 4.19 2dbkA8 ASP 31 HB2 -0.40 0.04 0.03 -0.04 2.71 2.34 2dbkA8 ASP 31 HB3 -0.14 -0.03 -0.05 -0.04 2.70 2.44 2dbkA8 LYS 32 H -0.00 -0.04 0.27 -0.55 8.42 8.09 2dbkA8 LYS 32 HA -0.03 0.34 0.87 -0.75 4.32 4.75 2dbkA8 LYS 32 HB2 0.01 -0.10 0.16 -0.04 1.87 1.90 2dbkA8 LYS 32 HB3 0.00 0.00 0.01 -0.04 1.79 1.76 2dbkA8 LYS 32 HG2 0.00 0.19 -0.19 -0.04 1.46 1.42 2dbkA8 LYS 32 HG3 0.01 -0.07 0.01 -0.04 1.46 1.38 2dbkA8 LYS 32 HD2 0.00 -0.07 0.02 -0.04 1.69 1.60 2dbkA8 LYS 32 HD3 -0.01 0.07 0.06 -0.04 1.68 1.76 2dbkA8 LYS 32 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.88 2dbkA8 LYS 32 HE3 0.00 -0.07 0.00 -0.04 2.99 2.89 2dbkA8 THR 33 H 0.00 -0.04 0.17 -0.55 8.28 7.86 2dbkA8 THR 33 HA 0.01 0.17 0.48 -0.75 4.39 4.30 2dbkA8 THR 33 HB 0.01 -0.04 0.12 -0.04 4.32 4.37 2dbkA8 THR 33 HG23 0.02 0.02 0.08 -0.04 1.22 1.29 2dbkA8 ALA 34 H -0.03 -0.07 -0.44 -0.55 8.40 7.32 2dbkA8 ALA 34 HA -0.02 0.23 0.49 -0.75 4.34 4.28 2dbkA8 ALA 34 HB3 -0.07 0.01 -0.01 -0.04 1.41 1.29 2dbkA8 LEU 35 H 0.04 0.28 0.02 -0.55 8.37 8.16 2dbkA8 LEU 35 HA 0.01 0.09 0.29 -0.75 4.35 3.98 2dbkA8 LEU 35 HB2 0.11 -0.08 -0.25 -0.04 1.64 1.38 2dbkA8 LEU 35 HB3 0.07 -0.05 -0.25 -0.04 1.64 1.37 2dbkA8 LEU 35 HG 0.03 -0.04 -0.16 -0.04 1.64 1.43 2dbkA8 LEU 35 HD13 0.04 0.09 0.01 -0.04 0.93 1.03 2dbkA8 LEU 35 HD23 -0.02 -0.05 -0.16 -0.04 0.89 0.61 2dbkA8 ALA 36 H -0.01 0.14 0.11 -0.55 8.40 8.09 2dbkA8 ALA 36 HA -0.03 0.15 0.74 -0.75 4.34 4.45 2dbkA8 ALA 36 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 2dbkA8 LEU 37 H -0.02 0.38 0.27 -0.55 8.37 8.46 2dbkA8 LEU 37 HA -0.03 0.14 0.71 -0.75 4.35 4.41 2dbkA8 LEU 37 HB2 -0.03 -0.03 -0.05 -0.04 1.64 1.49 2dbkA8 LEU 37 HB3 -0.04 -0.02 0.08 -0.04 1.64 1.61 2dbkA8 LEU 37 HG -0.07 -0.00 -0.99 -0.04 1.64 0.53 2dbkA8 LEU 37 HD13 -0.22 -0.01 -0.19 -0.04 0.93 0.47 2dbkA8 LEU 37 HD23 -0.12 0.02 -0.13 -0.04 0.89 0.62 2dbkA8 GLU 38 H -0.02 0.14 0.14 -0.55 8.60 8.32 2dbkA8 GLU 38 HA -0.00 0.16 0.94 -0.75 4.29 4.63 2dbkA8 GLU 38 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 2dbkA8 GLU 38 HB3 -0.01 0.03 -0.11 -0.04 1.99 1.86 2dbkA8 GLU 38 HG2 -0.01 -0.02 -0.56 -0.04 2.34 1.71 2dbkA8 GLU 38 HG3 -0.01 0.06 -0.16 -0.04 2.34 2.19 2dbkA8 VAL 39 H -0.00 0.11 0.03 -0.55 8.24 7.83 2dbkA8 VAL 39 HA -0.00 0.17 0.28 -0.75 4.13 3.82 2dbkA8 VAL 39 HB -0.01 -0.03 0.11 -0.04 2.12 2.15 2dbkA8 VAL 39 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.79 2dbkA8 VAL 39 HG23 -0.00 -0.02 -0.26 -0.04 0.95 0.64 2dbkA8 GLY 40 H -0.01 0.49 0.38 -0.55 8.43 8.75 2dbkA8 GLY 40 HA2 -0.03 0.02 0.30 -0.51 4.01 3.79 2dbkA8 GLY 40 HA3 -0.02 0.16 0.85 -0.51 4.01 4.49 2dbkA8 ASP 41 H -0.00 0.23 0.24 -0.55 8.40 8.32 2dbkA8 ASP 41 HA 0.00 0.19 0.93 -0.75 4.63 5.00 2dbkA8 ASP 41 HB2 -0.01 -0.00 -0.03 -0.04 2.71 2.63 2dbkA8 ASP 41 HB3 -0.01 -0.02 0.06 -0.04 2.70 2.69 2dbkA8 ILE 42 H 0.04 0.18 0.16 -0.55 8.25 8.08 2dbkA8 ILE 42 HA 0.16 0.19 0.70 -0.75 4.18 4.49 2dbkA8 ILE 42 HB 0.10 -0.01 0.14 -0.04 1.89 2.09 2dbkA8 ILE 42 HG12 0.15 0.04 -0.06 -0.04 1.49 1.58 2dbkA8 ILE 42 HG13 0.40 -0.00 -0.18 -0.04 1.21 1.39 2dbkA8 ILE 42 HG23 0.32 -0.01 -0.23 -0.04 0.93 0.96 2dbkA8 ILE 42 HD13 0.01 -0.00 -0.31 -0.04 0.88 0.54 2dbkA8 VAL 43 H 0.10 0.73 0.28 -0.55 8.24 8.80 2dbkA8 VAL 43 HA -0.08 0.11 0.65 -0.75 4.13 4.06 2dbkA8 VAL 43 HB -0.20 -0.03 0.15 -0.04 2.12 2.00 2dbkA8 VAL 43 HG13 -1.05 -0.01 -0.23 -0.04 0.97 -0.36 2dbkA8 VAL 43 HG23 -0.32 0.04 -0.08 -0.04 0.95 0.55 2dbkA8 LYS 44 H 0.04 0.30 0.17 -0.55 8.42 8.38 2dbkA8 LYS 44 HA -0.13 0.23 0.72 -0.75 4.32 4.39 2dbkA8 LYS 44 HB2 0.23 0.02 0.09 -0.04 1.87 2.18 2dbkA8 LYS 44 HB3 0.06 0.01 0.29 -0.04 1.79 2.12 2dbkA8 LYS 44 HG2 -0.13 0.01 -0.26 -0.04 1.46 1.03 2dbkA8 LYS 44 HG3 -0.17 0.04 -0.05 -0.04 1.46 1.24 2dbkA8 LYS 44 HD2 0.14 0.01 0.02 -0.04 1.69 1.82 2dbkA8 LYS 44 HD3 0.04 -0.05 0.03 -0.04 1.68 1.66 2dbkA8 LYS 44 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2dbkA8 LYS 44 HE3 -0.05 0.01 -0.09 -0.04 2.99 2.82 2dbkA8 VAL 45 H -0.09 0.58 0.28 -0.55 8.24 8.46 2dbkA8 VAL 45 HA 0.11 0.20 1.03 -0.75 4.13 4.72 2dbkA8 VAL 45 HB 0.49 -0.03 -0.26 -0.04 2.12 2.28 2dbkA8 VAL 45 HG13 0.02 0.04 0.04 -0.04 0.97 1.03 2dbkA8 VAL 45 HG23 0.02 0.01 -0.32 -0.04 0.95 0.62 2dbkA8 THR 46 H 0.02 0.36 0.29 -0.55 8.28 8.40 2dbkA8 THR 46 HA -0.09 0.19 0.90 -0.75 4.39 4.64 2dbkA8 THR 46 HB -0.04 0.00 0.10 -0.04 4.32 4.35 2dbkA8 THR 46 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.06 2dbkA8 ARG 47 H -0.00 0.17 0.07 -0.55 8.46 8.14 2dbkA8 ARG 47 HA -0.06 0.25 0.84 -0.75 4.34 4.61 2dbkA8 ARG 47 HB2 -0.01 0.05 -0.08 -0.04 1.90 1.82 2dbkA8 ARG 47 HB3 0.01 -0.04 0.21 -0.04 1.80 1.94 2dbkA8 ARG 47 HG2 -0.00 -0.07 -0.01 -0.04 1.67 1.54 2dbkA8 ARG 47 HG3 -0.03 0.07 -0.05 -0.04 1.67 1.62 2dbkA8 ARG 47 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 2dbkA8 ARG 47 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.14 2dbkA8 MET 48 H -0.17 0.24 -0.13 -0.55 8.47 7.86 2dbkA8 MET 48 HA -0.27 -0.08 0.56 -0.75 4.52 3.98 2dbkA8 MET 48 HB2 -0.45 -0.01 0.04 -0.04 2.15 1.69 2dbkA8 MET 48 HB3 -0.45 0.04 0.10 -0.04 2.03 1.68 2dbkA8 MET 48 HG2 -1.77 0.17 -0.09 -0.04 2.63 0.89 2dbkA8 MET 48 HG3 -1.80 -0.07 -0.03 -0.04 2.56 0.61 2dbkA8 MET 48 HE3 -1.30 -0.01 -0.06 -0.04 2.10 0.70 2dbkA8 ASN 49 H 0.06 0.12 0.27 -0.55 8.53 8.43 2dbkA8 ASN 49 HA -0.02 0.08 0.40 -0.75 4.76 4.46 2dbkA8 ASN 49 HB2 0.15 -0.01 -0.00 -0.04 2.88 2.97 2dbkA8 ASN 49 HB3 0.05 -0.15 0.17 -0.04 2.79 2.81 2dbkA8 ASN 49 HD21 0.06 -0.16 0.06 -0.04 7.03 6.95 2dbkA8 ASN 49 HD22 0.06 -0.09 -0.05 -0.04 7.74 7.62 2dbkA8 ILE 50 H 0.01 0.04 0.16 -0.55 8.25 7.91 2dbkA8 ILE 50 HA -0.03 0.26 0.69 -0.75 4.18 4.35 2dbkA8 ILE 50 HB -0.01 -0.07 0.10 -0.04 1.89 1.87 2dbkA8 ILE 50 HG12 -0.05 0.07 -0.03 -0.04 1.49 1.43 2dbkA8 ILE 50 HG13 -0.04 -0.03 -0.06 -0.04 1.21 1.03 2dbkA8 ILE 50 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.82 2dbkA8 ILE 50 HD13 -0.03 0.00 0.00 -0.04 0.88 0.82 2dbkA8 ASN 51 H 0.03 -0.02 0.08 -0.55 8.53 8.08 2dbkA8 ASN 51 HA 0.03 0.09 0.36 -0.75 4.76 4.49 2dbkA8 ASN 51 HB2 0.04 0.05 0.07 -0.04 2.88 3.00 2dbkA8 ASN 51 HB3 0.03 -0.00 0.15 -0.04 2.79 2.93 2dbkA8 ASN 51 HD21 0.05 -0.01 0.08 -0.04 7.03 7.11 2dbkA8 ASN 51 HD22 0.06 0.12 0.07 -0.04 7.74 7.94 2dbkA8 GLY 52 H 0.12 0.03 -0.40 -0.55 8.43 7.64 2dbkA8 GLY 52 HA2 -0.02 0.14 0.20 -0.51 4.01 3.82 2dbkA8 GLY 52 HA3 0.27 0.08 0.45 -0.51 4.01 4.29 2dbkA8 GLN 53 H 0.05 0.06 -0.01 -0.55 8.47 8.02 2dbkA8 GLN 53 HA -0.30 0.17 0.47 -0.75 4.36 3.94 2dbkA8 GLN 53 HB2 -0.00 -0.06 0.09 -0.04 2.15 2.14 2dbkA8 GLN 53 HB3 -0.04 0.06 -0.08 -0.04 2.02 1.91 2dbkA8 GLN 53 HG2 -0.11 0.04 -0.19 -0.04 2.40 2.10 2dbkA8 GLN 53 HG3 -0.09 -0.03 -0.13 -0.04 2.39 2.10 2dbkA8 GLN 53 HE21 -0.04 0.04 -0.10 -0.04 6.97 6.83 2dbkA8 GLN 53 HE22 -0.01 -0.00 -0.05 -0.04 7.69 7.58 2dbkA8 TRP 54 H -0.56 0.31 0.30 -0.55 7.97 7.48 2dbkA8 TRP 54 HA -0.14 0.07 1.01 -0.75 4.62 4.80 2dbkA8 TRP 54 HB2 -0.88 0.03 -0.01 -0.04 3.23 2.33 2dbkA8 TRP 54 HB3 -0.13 -0.04 -0.00 -0.04 3.23 3.01 2dbkA8 TRP 54 HD1 -0.14 -0.06 -0.93 -0.04 7.22 6.05 2dbkA8 TRP 54 HE1 -0.23 -0.01 -0.13 -0.04 10.20 9.79 2dbkA8 TRP 54 HE3 0.18 -0.02 -0.11 -0.04 7.59 7.60 2dbkA8 TRP 54 HZ2 -0.21 0.01 -0.01 -0.04 7.44 7.19 2dbkA8 TRP 54 HZ3 0.23 -0.01 -0.12 -0.04 7.13 7.19 2dbkA8 TRP 54 HH2 0.10 0.02 -0.01 -0.04 7.19 7.26 2dbkA8 GLU 55 H 0.16 0.32 0.11 -0.55 8.60 8.64 2dbkA8 GLU 55 HA 0.17 0.23 0.85 -0.75 4.29 4.79 2dbkA8 GLU 55 HB2 0.07 0.02 0.06 -0.04 2.09 2.21 2dbkA8 GLU 55 HB3 0.07 -0.11 0.21 -0.04 1.99 2.13 2dbkA8 GLU 55 HG2 0.09 0.08 -0.12 -0.04 2.34 2.34 2dbkA8 GLU 55 HG3 0.07 0.00 -0.07 -0.04 2.34 2.29 2dbkA8 GLY 56 H 0.33 0.44 0.23 -0.55 8.43 8.89 2dbkA8 GLY 56 HA2 0.15 0.20 1.08 -0.51 4.01 4.92 2dbkA8 GLY 56 HA3 0.25 -0.01 0.09 -0.51 4.01 3.83 2dbkA8 GLU 57 H 0.05 0.55 0.31 -0.55 8.60 8.95 2dbkA8 GLU 57 HA 0.04 0.35 1.16 -0.75 4.29 5.08 2dbkA8 GLU 57 HB2 0.04 -0.02 -0.05 -0.04 2.09 2.01 2dbkA8 GLU 57 HB3 0.03 -0.01 0.17 -0.04 1.99 2.15 2dbkA8 GLU 57 HG2 0.02 0.09 -0.17 -0.04 2.34 2.24 2dbkA8 GLU 57 HG3 0.02 -0.01 -0.10 -0.04 2.34 2.21 2dbkA8 VAL 58 H 0.01 0.83 0.31 -0.55 8.24 8.84 2dbkA8 VAL 58 HA 0.01 0.05 0.82 -0.75 4.13 4.26 2dbkA8 VAL 58 HB -0.05 0.09 0.02 -0.04 2.12 2.14 2dbkA8 VAL 58 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.87 2dbkA8 VAL 58 HG23 -0.06 -0.01 -0.25 -0.04 0.95 0.59 2dbkA8 ASN 59 H 0.01 0.14 0.17 -0.55 8.53 8.30 2dbkA8 ASN 59 HA 0.00 0.02 0.36 -0.75 4.76 4.38 2dbkA8 ASN 59 HB2 -0.00 0.29 0.18 -0.04 2.88 3.30 2dbkA8 ASN 59 HB3 -0.00 -0.00 0.17 -0.04 2.79 2.91 2dbkA8 ASN 59 HD21 -0.01 0.15 -0.09 -0.04 7.03 7.03 2dbkA8 ASN 59 HD22 -0.01 -0.10 -0.07 -0.04 7.74 7.52 2dbkA8 GLY 60 H 0.01 0.03 -0.05 -0.55 8.43 7.88 2dbkA8 GLY 60 HA2 0.01 -0.02 0.25 -0.51 4.01 3.74 2dbkA8 GLY 60 HA3 0.01 0.05 0.35 -0.51 4.01 3.91 2dbkA8 ARG 61 H 0.01 0.03 -0.51 -0.55 8.46 7.43 2dbkA8 ARG 61 HA 0.01 0.08 0.66 -0.75 4.34 4.35 2dbkA8 ARG 61 HB2 0.00 0.13 -0.13 -0.04 1.90 1.86 2dbkA8 ARG 61 HB3 0.00 0.16 0.01 -0.04 1.80 1.94 2dbkA8 ARG 61 HG2 0.02 -0.04 -0.27 -0.04 1.67 1.33 2dbkA8 ARG 61 HG3 0.01 0.00 0.05 -0.04 1.67 1.69 2dbkA8 ARG 61 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.16 2dbkA8 ARG 61 HD3 0.00 0.05 -0.07 -0.04 3.22 3.16 2dbkA8 LYS 62 H 0.02 0.22 0.13 -0.55 8.42 8.24 2dbkA8 LYS 62 HA 0.05 0.36 1.21 -0.75 4.32 5.19 2dbkA8 LYS 62 HB2 0.03 -0.03 0.13 -0.04 1.87 1.97 2dbkA8 LYS 62 HB3 0.05 0.01 -0.02 -0.04 1.79 1.80 2dbkA8 LYS 62 HG2 0.03 -0.01 -0.12 -0.04 1.46 1.32 2dbkA8 LYS 62 HG3 0.03 0.03 -0.22 -0.04 1.46 1.27 2dbkA8 LYS 62 HD2 0.02 -0.02 -0.24 -0.04 1.69 1.41 2dbkA8 LYS 62 HD3 0.02 -0.08 -0.16 -0.04 1.68 1.43 2dbkA8 LYS 62 HE2 0.02 -0.00 -0.07 -0.04 2.99 2.90 2dbkA8 LYS 62 HE3 0.02 0.01 -0.07 -0.04 2.99 2.91 2dbkA8 GLY 63 H 0.10 0.39 0.30 -0.55 8.43 8.67 2dbkA8 GLY 63 HA2 0.06 0.07 0.75 -0.51 4.01 4.38 2dbkA8 GLY 63 HA3 0.06 0.14 0.29 -0.51 4.01 3.98 2dbkA8 LEU 64 H 0.05 0.50 0.31 -0.55 8.37 8.68 2dbkA8 LEU 64 HA 0.06 0.42 0.82 -0.75 4.35 4.90 2dbkA8 LEU 64 HB2 -0.01 -0.05 0.06 -0.04 1.64 1.59 2dbkA8 LEU 64 HB3 -0.05 -0.08 -0.02 -0.04 1.64 1.45 2dbkA8 LEU 64 HG 0.03 0.01 0.03 -0.04 1.64 1.67 2dbkA8 LEU 64 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 2dbkA8 LEU 64 HD23 0.04 0.01 -0.27 -0.04 0.89 0.63 2dbkA8 PHE 65 H -0.25 0.33 0.33 -0.55 8.34 8.18 2dbkA8 PHE 65 HA -0.14 0.23 0.94 -0.75 4.62 4.89 2dbkA8 PHE 65 HB2 -0.11 0.05 -0.04 -0.04 3.15 3.02 2dbkA8 PHE 65 HB3 -0.05 0.05 -0.15 -0.04 3.06 2.87 2dbkA8 PHE 65 HD2 -0.03 0.15 -0.11 -0.04 7.28 7.25 2dbkA8 PHE 65 HE2 0.21 -0.03 -0.25 -0.04 7.38 7.26 2dbkA8 PHE 65 HZ 0.49 0.02 -0.21 -0.04 7.32 7.57 2dbkA8 PRO 66 HA -0.41 0.06 0.42 -0.51 4.44 4.00 2dbkA8 PRO 66 HB2 -0.24 -0.10 -0.04 -0.04 2.28 1.86 2dbkA8 PRO 66 HB3 -0.32 0.07 0.06 -0.04 2.02 1.79 2dbkA8 PRO 66 HG2 -0.65 -0.01 0.05 -0.04 2.03 1.38 2dbkA8 PRO 66 HG3 -0.78 0.09 0.03 -0.04 2.03 1.32 2dbkA8 PRO 66 HD2 -0.12 0.16 0.18 -0.04 3.68 3.86 2dbkA8 PRO 66 HD3 -0.21 0.18 0.14 -0.04 3.65 3.72 2dbkA8 PHE 67 H -0.67 0.21 0.18 -0.55 8.34 7.51 2dbkA8 PHE 67 HA -0.62 0.13 0.54 -0.75 4.62 3.92 2dbkA8 PHE 67 HB2 -0.28 0.04 0.12 -0.04 3.15 2.98 2dbkA8 PHE 67 HB3 -1.86 0.10 0.12 -0.04 3.06 1.38 2dbkA8 PHE 67 HD2 -0.29 0.13 -0.05 -0.04 7.28 7.03 2dbkA8 PHE 67 HE2 -0.04 -0.03 0.01 -0.04 7.38 7.29 2dbkA8 PHE 67 HZ -0.01 0.02 0.03 -0.04 7.32 7.32 2dbkA8 THR 68 H -0.63 -0.02 -0.27 -0.55 8.28 6.81 2dbkA8 THR 68 HA -0.10 0.21 0.54 -0.75 4.39 4.29 2dbkA8 THR 68 HB -0.16 0.05 0.10 -0.04 4.32 4.27 2dbkA8 THR 68 HG23 -0.44 0.01 -0.02 -0.04 1.22 0.73 2dbkA8 HIS 69 H 0.04 0.10 -0.63 -0.55 8.41 7.38 2dbkA8 HIS 69 HA -0.04 0.19 0.80 -0.75 4.63 4.82 2dbkA8 HIS 69 HB2 -0.03 0.14 -0.01 -0.04 3.26 3.33 2dbkA8 HIS 69 HB3 -0.02 -0.03 -0.12 -0.04 3.20 2.99 2dbkA8 HIS 69 HD2 -0.03 0.03 -0.18 -0.04 6.97 6.75 2dbkA8 HIS 69 HE1 -0.10 -0.01 -0.08 -0.04 7.75 7.52 2dbkA8 VAL 70 H 0.11 0.08 -0.07 -0.55 8.24 7.81 2dbkA8 VAL 70 HA 0.11 0.01 0.91 -0.75 4.13 4.40 2dbkA8 VAL 70 HB 0.20 0.03 -0.30 -0.04 2.12 2.00 2dbkA8 VAL 70 HG13 0.10 -0.01 -0.21 -0.04 0.97 0.80 2dbkA8 VAL 70 HG23 0.34 0.04 -0.12 -0.04 0.95 1.17 2dbkA8 LYS 71 H 0.16 0.60 0.17 -0.55 8.42 8.80 2dbkA8 LYS 71 HA 0.19 0.20 0.96 -0.75 4.32 4.92 2dbkA8 LYS 71 HB2 0.10 -0.01 -0.06 -0.04 1.87 1.87 2dbkA8 LYS 71 HB3 0.14 -0.02 0.04 -0.04 1.79 1.91 2dbkA8 LYS 71 HG2 0.14 0.08 -0.10 -0.04 1.46 1.55 2dbkA8 LYS 71 HG3 0.12 0.02 0.03 -0.04 1.46 1.59 2dbkA8 LYS 71 HD2 0.07 -0.02 -0.05 -0.04 1.69 1.65 2dbkA8 LYS 71 HD3 0.08 0.00 -0.03 -0.04 1.68 1.69 2dbkA8 LYS 71 HE2 0.06 0.02 -0.04 -0.04 2.99 2.99 2dbkA8 LYS 71 HE3 0.05 -0.00 -0.06 -0.04 2.99 2.94 2dbkA8 ILE 72 H 0.23 0.18 0.14 -0.55 8.25 8.25 2dbkA8 ILE 72 HA 0.23 0.11 0.74 -0.75 4.18 4.52 2dbkA8 ILE 72 HB 0.15 -0.03 0.20 -0.04 1.89 2.18 2dbkA8 ILE 72 HG12 0.40 -0.03 -0.01 -0.04 1.49 1.81 2dbkA8 ILE 72 HG13 0.16 0.01 0.01 -0.04 1.21 1.35 2dbkA8 ILE 72 HG23 0.03 0.04 -0.05 -0.04 0.93 0.90 2dbkA8 ILE 72 HD13 0.24 -0.01 -0.15 -0.04 0.88 0.92 2dbkA8 PHE 73 H 0.19 0.30 0.41 -0.55 8.34 8.68 2dbkA8 PHE 73 HA 0.06 0.17 0.96 -0.75 4.62 5.06 2dbkA8 PHE 73 HB2 0.05 -0.01 0.10 -0.04 3.15 3.25 2dbkA8 PHE 73 HB3 0.07 -0.00 -0.05 -0.04 3.06 3.03 2dbkA8 PHE 73 HD2 0.06 0.02 -0.02 -0.04 7.28 7.30 2dbkA8 PHE 73 HE2 0.03 -0.03 -0.20 -0.04 7.38 7.14 2dbkA8 PHE 73 HZ -0.06 -0.02 -0.12 -0.04 7.32 7.08 2dbkA8 ASP 74 H 0.20 0.12 0.18 -0.55 8.40 8.35 2dbkA8 ASP 74 HA -0.12 0.23 0.78 -0.75 4.63 4.76 2dbkA8 ASP 74 HB2 0.04 0.04 0.16 -0.04 2.71 2.91 2dbkA8 ASP 74 HB3 0.07 -0.04 0.12 -0.04 2.70 2.80 2dbkA8 PRO 75 HA 0.00 0.12 0.39 -0.51 4.44 4.44 2dbkA8 PRO 75 HB2 -0.05 -0.01 0.08 -0.04 2.28 2.25 2dbkA8 PRO 75 HB3 -0.17 0.07 0.14 -0.04 2.02 2.01 2dbkA8 PRO 75 HG2 -0.01 -0.09 0.09 -0.04 2.03 1.97 2dbkA8 PRO 75 HG3 0.03 0.16 0.13 -0.04 2.03 2.31 2dbkA8 PRO 75 HD2 -0.05 0.08 0.29 -0.04 3.68 3.96 2dbkA8 PRO 75 HD3 -0.15 0.28 0.33 -0.04 3.65 4.06 2dbkA8 GLN 76 H 0.02 0.03 -0.55 -0.55 8.47 7.43 2dbkA8 GLN 76 HA 0.03 0.01 0.21 -0.75 4.36 3.85 2dbkA8 GLN 76 HB2 0.07 0.11 -0.38 -0.04 2.15 1.91 2dbkA8 GLN 76 HB3 0.03 -0.02 0.18 -0.04 2.02 2.18 2dbkA8 GLN 76 HG2 0.04 -0.02 0.03 -0.04 2.40 2.41 2dbkA8 GLN 76 HG3 0.08 -0.01 -0.04 -0.04 2.39 2.37 2dbkA8 GLN 76 HE21 0.07 -0.02 0.01 -0.04 6.97 6.99 2dbkA8 GLN 76 HE22 0.05 -0.02 0.00 -0.04 7.69 7.68 2dbkA8 ASN 77 H 0.00 -0.07 -0.55 -0.55 8.53 7.37 2dbkA8 ASN 77 HA -0.00 0.07 0.31 -0.75 4.76 4.38 2dbkA8 ASN 77 HB2 0.01 -0.04 0.11 -0.04 2.88 2.91 2dbkA8 ASN 77 HB3 0.00 0.04 0.08 -0.04 2.79 2.88 2dbkA8 ASN 77 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 2dbkA8 ASN 77 HD22 0.01 0.00 0.02 -0.04 7.74 7.74 2dbkA8 PRO 78 HA 0.01 0.08 0.45 -0.51 4.44 4.46 2dbkA8 PRO 78 HB2 0.00 -0.05 0.06 -0.04 2.28 2.25 2dbkA8 PRO 78 HB3 0.01 0.03 0.17 -0.04 2.02 2.18 2dbkA8 PRO 78 HG2 0.00 -0.04 0.03 -0.04 2.03 1.97 2dbkA8 PRO 78 HG3 0.00 0.02 0.08 -0.04 2.03 2.10 2dbkA8 PRO 78 HD2 -0.00 -0.03 0.19 -0.04 3.68 3.79 2dbkA8 PRO 78 HD3 0.01 0.32 0.05 -0.04 3.65 3.99 2dbkA8 ASP 79 H 0.00 -0.01 -0.51 -0.55 8.40 7.34 2dbkA8 ASP 79 HA 0.00 0.09 0.58 -0.75 4.63 4.55 2dbkA8 ASP 79 HB2 0.00 -0.01 0.02 -0.04 2.71 2.68 2dbkA8 ASP 79 HB3 0.00 -0.02 -0.03 -0.04 2.70 2.61 2dbkA8 GLU 80 H 0.00 0.18 0.08 -0.55 8.60 8.31 2dbkA8 GLU 80 HA 0.00 0.15 0.88 -0.75 4.29 4.56 2dbkA8 GLU 80 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 2dbkA8 GLU 80 HB3 0.00 -0.01 -0.10 -0.04 1.99 1.84 2dbkA8 GLU 80 HG2 0.00 0.01 -0.15 -0.04 2.34 2.16 2dbkA8 GLU 80 HG3 0.00 0.08 -0.54 -0.04 2.34 1.84 2dbkA8 ASN 81 H 0.00 0.16 0.03 -0.55 8.53 8.18 2dbkA8 ASN 81 HA 0.00 0.18 0.80 -0.75 4.76 4.99 2dbkA8 ASN 81 HB2 0.00 -0.02 0.13 -0.04 2.88 2.95 2dbkA8 ASN 81 HB3 0.00 0.01 0.01 -0.04 2.79 2.77 2dbkA8 ASN 81 HD21 0.00 0.07 -0.10 -0.04 7.03 6.96 2dbkA8 ASN 81 HD22 0.00 -0.01 -0.13 -0.04 7.74 7.56 2dbkA8 GLU 82 H 0.00 0.18 0.17 -0.55 8.60 8.40 2dbkA8 GLU 82 HA -0.00 0.13 0.44 -0.75 4.29 4.11 2dbkA8 GLU 82 HB2 -0.00 0.01 0.05 -0.04 2.09 2.11 2dbkA8 GLU 82 HB3 -0.00 0.16 -0.19 -0.04 1.99 1.91 2dbkA8 GLU 82 HG2 -0.00 0.00 -0.32 -0.04 2.34 1.98 2dbkA8 GLU 82 HG3 -0.00 0.02 -0.14 -0.04 2.34 2.19 2dbkA8 SER 83 H -0.00 0.25 0.12 -0.55 8.46 8.28 2dbkA8 SER 83 HA -0.00 0.13 0.86 -0.75 4.49 4.72 2dbkA8 SER 83 HB2 -0.00 0.01 -0.01 -0.04 3.95 3.91 2dbkA8 SER 83 HB3 -0.00 0.04 -0.17 -0.04 3.93 3.76 2dbkA8 GLY 84 H -0.00 0.13 -0.04 -0.55 8.43 7.97 2dbkA8 GLY 84 HA2 -0.00 0.12 0.44 -0.51 4.01 4.06 2dbkA8 GLY 84 HA3 -0.00 0.03 0.34 -0.51 4.01 3.87 2dbkA8 PRO 85 HA -0.01 0.03 0.49 -0.51 4.44 4.44 2dbkA8 PRO 85 HB2 -0.01 0.05 -0.04 -0.04 2.28 2.24 2dbkA8 PRO 85 HB3 -0.01 0.03 0.09 -0.04 2.02 2.10 2dbkA8 PRO 85 HG2 -0.00 0.03 0.08 -0.04 2.03 2.10 2dbkA8 PRO 85 HG3 -0.00 0.06 0.05 -0.04 2.03 2.09 2dbkA8 PRO 85 HD2 -0.00 0.14 0.13 -0.04 3.68 3.90 2dbkA8 PRO 85 HD3 -0.00 0.07 0.08 -0.04 3.65 3.75 2dbkA8 SER 86 H -0.01 0.13 0.21 -0.55 8.46 8.25 2dbkA8 SER 86 HA -0.01 0.18 0.92 -0.75 4.49 4.83 2dbkA8 SER 86 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.95 2dbkA8 SER 86 HB3 -0.01 0.02 0.08 -0.04 3.93 3.99 2dbkA8 SER 87 H -0.01 0.12 0.14 -0.55 8.46 8.17 2dbkA8 SER 87 HA -0.01 0.04 0.48 -0.75 4.49 4.25 2dbkA8 SER 87 HB2 -0.01 0.02 0.11 -0.04 3.95 4.04 2dbkA8 SER 87 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98 2dbkA8 GLY 88 H -0.01 0.12 0.11 -0.55 8.43 8.10 2dbkA8 GLY 88 HA2 -0.01 0.03 0.16 -0.51 4.01 3.68 2dbkA8 GLY 88 HA3 -0.01 0.25 0.69 -0.51 4.01 4.43