============================================================================= 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. HIS 12 0.900 11.178 -7.439 -7.628 -99.200 -91.000 PHE 27 1.000 0.440 -3.304 -5.291 -99.200 -91.000 HIS 32 0.900 17.066 -6.110 -0.278 -99.200 -91.000 TYR 42 0.840 -1.038 1.107 -8.649 -99.200 -91.000 PHE 55 1.000 -4.214 2.617 0.625 -99.200 -91.000 PHE 57 1.000 -0.346 -5.233 7.284 -99.200 -91.000 TYR 82 0.840 -13.461 -0.479 4.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1fA3 MET 1 HA -0.00 -0.05 0.19 -0.75 4.52 3.90 2k1fA3 MET 1 HB2 0.00 -0.11 0.02 -0.04 2.15 2.01 2k1fA3 MET 1 HB3 0.00 0.01 -0.13 -0.04 2.03 1.86 2k1fA3 MET 1 HG2 -0.00 0.04 0.01 -0.04 2.63 2.64 2k1fA3 MET 1 HG3 0.00 0.03 0.02 -0.04 2.56 2.57 2k1fA3 MET 1 HE3 0.00 0.02 0.01 -0.04 2.10 2.09 2k1fA3 SER 2 H -0.00 0.12 0.02 -0.55 8.46 8.05 2k1fA3 SER 2 HA 0.00 0.12 0.49 -0.75 4.49 4.35 2k1fA3 SER 2 HB2 -0.00 -0.03 0.21 -0.04 3.95 4.09 2k1fA3 SER 2 HB3 -0.00 0.02 0.13 -0.04 3.93 4.04 2k1fA3 ASP 3 H 0.00 0.60 0.17 -0.55 8.40 8.63 2k1fA3 ASP 3 HA 0.01 0.08 0.42 -0.75 4.63 4.38 2k1fA3 ASP 3 HB2 0.01 0.10 -0.48 -0.04 2.71 2.29 2k1fA3 ASP 3 HB3 0.01 -0.05 -0.27 -0.04 2.70 2.34 2k1fA3 GLU 4 H 0.01 0.20 -0.05 -0.55 8.60 8.21 2k1fA3 GLU 4 HA 0.01 0.11 0.25 -0.75 4.29 3.90 2k1fA3 GLU 4 HB2 0.01 0.08 0.14 -0.04 2.09 2.27 2k1fA3 GLU 4 HB3 0.01 -0.03 0.15 -0.04 1.99 2.08 2k1fA3 GLU 4 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 2k1fA3 GLU 4 HG3 0.01 0.02 -0.19 -0.04 2.34 2.14 2k1fA3 LYS 5 H 0.01 0.20 -0.02 -0.55 8.42 8.05 2k1fA3 LYS 5 HA 0.01 0.03 0.32 -0.75 4.32 3.92 2k1fA3 LYS 5 HB2 0.01 -0.00 -0.01 -0.04 1.87 1.81 2k1fA3 LYS 5 HB3 0.01 0.06 -0.03 -0.04 1.79 1.79 2k1fA3 LYS 5 HG2 0.01 0.00 -0.11 -0.04 1.46 1.32 2k1fA3 LYS 5 HG3 0.01 0.02 -0.03 -0.04 1.46 1.41 2k1fA3 LYS 5 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 2k1fA3 LYS 5 HD3 0.00 0.00 -0.03 -0.04 1.68 1.62 2k1fA3 LYS 5 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2k1fA3 LYS 5 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 2k1fA3 LYS 6 H 0.01 0.11 -0.04 -0.55 8.42 7.94 2k1fA3 LYS 6 HA 0.02 0.08 0.25 -0.75 4.32 3.92 2k1fA3 LYS 6 HB2 0.01 0.01 0.14 -0.04 1.87 1.98 2k1fA3 LYS 6 HB3 0.02 0.01 -0.04 -0.04 1.79 1.74 2k1fA3 LYS 6 HG2 0.02 0.02 -0.15 -0.04 1.46 1.30 2k1fA3 LYS 6 HG3 0.01 -0.06 -0.13 -0.04 1.46 1.24 2k1fA3 LYS 6 HD2 -0.00 0.01 -0.16 -0.04 1.69 1.50 2k1fA3 LYS 6 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.58 2k1fA3 LYS 6 HE2 -0.04 0.01 -0.06 -0.04 2.99 2.86 2k1fA3 LYS 6 HE3 0.01 0.00 -0.08 -0.04 2.99 2.88 2k1fA3 GLY 7 H 0.02 0.37 0.19 -0.55 8.43 8.47 2k1fA3 GLY 7 HA2 0.02 0.06 0.55 -0.51 4.01 4.13 2k1fA3 GLY 7 HA3 0.01 0.04 0.32 -0.51 4.01 3.88 2k1fA3 GLY 8 H 0.03 0.19 -0.11 -0.55 8.43 8.00 2k1fA3 GLY 8 HA2 0.02 0.06 0.34 -0.51 4.01 3.92 2k1fA3 GLY 8 HA3 0.03 0.08 0.56 -0.51 4.01 4.17 2k1fA3 GLU 9 H 0.04 0.20 0.03 -0.55 8.60 8.33 2k1fA3 GLU 9 HA 0.07 0.02 0.34 -0.75 4.29 3.97 2k1fA3 GLU 9 HB2 0.04 0.03 0.11 -0.04 2.09 2.24 2k1fA3 GLU 9 HB3 0.05 0.03 0.17 -0.04 1.99 2.21 2k1fA3 GLU 9 HG2 0.10 -0.03 -0.12 -0.04 2.34 2.25 2k1fA3 GLU 9 HG3 0.16 0.01 0.01 -0.04 2.34 2.49 2k1fA3 THR 10 H 0.07 0.20 0.34 -0.55 8.28 8.34 2k1fA3 THR 10 HA 0.15 0.13 0.27 -0.75 4.39 4.19 2k1fA3 THR 10 HB 0.05 -0.00 0.13 -0.04 4.32 4.46 2k1fA3 THR 10 HG23 0.05 0.00 0.02 -0.04 1.22 1.25 2k1fA3 GLU 11 H 0.05 0.00 0.01 -0.55 8.60 8.12 2k1fA3 GLU 11 HA 0.03 0.13 0.27 -0.75 4.29 3.97 2k1fA3 GLU 11 HB2 -0.07 -0.06 0.15 -0.04 2.09 2.08 2k1fA3 GLU 11 HB3 -0.09 0.04 0.13 -0.04 1.99 2.03 2k1fA3 GLU 11 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 2k1fA3 GLU 11 HG3 0.00 0.07 0.02 -0.04 2.34 2.40 2k1fA3 HIS 12 H 0.20 0.62 0.53 -0.55 8.41 9.23 2k1fA3 HIS 12 HA -0.00 0.11 0.92 -0.75 4.63 4.91 2k1fA3 HIS 12 HB2 0.02 0.03 0.09 -0.04 3.26 3.36 2k1fA3 HIS 12 HB3 0.03 -0.02 -0.17 -0.04 3.20 3.00 2k1fA3 HIS 12 HD2 0.02 0.13 -0.20 -0.04 6.97 6.88 2k1fA3 HIS 12 HE1 0.03 -0.01 -0.07 -0.04 7.75 7.66 2k1fA3 ILE 13 H 0.05 0.74 0.37 -0.55 8.25 8.86 2k1fA3 ILE 13 HA 0.03 0.10 0.93 -0.75 4.18 4.49 2k1fA3 ILE 13 HB 0.01 0.01 0.14 -0.04 1.89 2.00 2k1fA3 ILE 13 HG12 -0.02 0.02 -0.04 -0.04 1.49 1.41 2k1fA3 ILE 13 HG13 0.03 -0.11 -0.00 -0.04 1.21 1.08 2k1fA3 ILE 13 HG23 -0.02 0.02 -0.07 -0.04 0.93 0.83 2k1fA3 ILE 13 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 2k1fA3 ASN 14 H 0.02 0.10 0.26 -0.55 8.53 8.37 2k1fA3 ASN 14 HA 0.03 0.23 0.83 -0.75 4.76 5.09 2k1fA3 ASN 14 HB2 -0.00 -0.11 0.17 -0.04 2.88 2.90 2k1fA3 ASN 14 HB3 -0.02 0.10 0.04 -0.04 2.79 2.87 2k1fA3 ASN 14 HD21 0.01 -0.04 0.06 -0.04 7.03 7.03 2k1fA3 ASN 14 HD22 0.02 0.07 -0.02 -0.04 7.74 7.78 2k1fA3 LEU 15 H -0.10 0.83 0.49 -0.55 8.37 9.04 2k1fA3 LEU 15 HA -0.08 0.15 0.87 -0.75 4.35 4.55 2k1fA3 LEU 15 HB2 -0.25 -0.02 -0.07 -0.04 1.64 1.27 2k1fA3 LEU 15 HB3 -0.12 0.03 -0.08 -0.04 1.64 1.43 2k1fA3 LEU 15 HG 0.01 -0.01 -0.22 -0.04 1.64 1.38 2k1fA3 LEU 15 HD13 0.09 0.01 -0.22 -0.04 0.93 0.77 2k1fA3 LEU 15 HD23 0.05 -0.01 -0.17 -0.04 0.89 0.72 2k1fA3 LYS 16 H -0.12 0.71 0.34 -0.55 8.42 8.79 2k1fA3 LYS 16 HA -0.30 0.21 1.05 -0.75 4.32 4.52 2k1fA3 LYS 16 HB2 -0.09 -0.03 0.05 -0.04 1.87 1.76 2k1fA3 LYS 16 HB3 -0.10 0.04 -0.01 -0.04 1.79 1.68 2k1fA3 LYS 16 HG2 -0.12 0.04 -0.12 -0.04 1.46 1.22 2k1fA3 LYS 16 HG3 -0.09 -0.03 -0.26 -0.04 1.46 1.05 2k1fA3 LYS 16 HD2 -0.05 -0.00 -0.09 -0.04 1.69 1.50 2k1fA3 LYS 16 HD3 -0.06 0.01 -0.10 -0.04 1.68 1.49 2k1fA3 LYS 16 HE2 -0.04 -0.01 -0.08 -0.04 2.99 2.80 2k1fA3 LYS 16 HE3 -0.04 -0.00 -0.09 -0.04 2.99 2.82 2k1fA3 VAL 17 H -0.19 0.77 0.33 -0.55 8.24 8.61 2k1fA3 VAL 17 HA -0.01 0.17 0.95 -0.75 4.13 4.50 2k1fA3 VAL 17 HB -0.01 -0.00 0.18 -0.04 2.12 2.25 2k1fA3 VAL 17 HG13 0.07 -0.01 -0.19 -0.04 0.97 0.80 2k1fA3 VAL 17 HG23 0.03 -0.00 -0.16 -0.04 0.95 0.78 2k1fA3 LEU 18 H -0.03 0.82 0.32 -0.55 8.37 8.92 2k1fA3 LEU 18 HA -0.07 0.10 0.72 -0.75 4.35 4.36 2k1fA3 LEU 18 HB2 -0.07 -0.01 0.20 -0.04 1.64 1.72 2k1fA3 LEU 18 HB3 -0.09 0.01 0.03 -0.04 1.64 1.55 2k1fA3 LEU 18 HG -0.06 0.03 -0.10 -0.04 1.64 1.47 2k1fA3 LEU 18 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.66 2k1fA3 LEU 18 HD23 -0.06 0.00 -0.05 -0.04 0.89 0.74 2k1fA3 GLY 19 H -0.07 0.34 -0.04 -0.55 8.43 8.11 2k1fA3 GLY 19 HA2 -0.16 0.20 0.75 -0.51 4.01 4.29 2k1fA3 GLY 19 HA3 -0.09 0.10 0.17 -0.51 4.01 3.68 2k1fA3 GLN 20 H -0.25 0.68 0.30 -0.55 8.47 8.65 2k1fA3 GLN 20 HA -0.13 0.08 0.30 -0.75 4.36 3.86 2k1fA3 GLN 20 HB2 -0.14 0.01 0.15 -0.04 2.15 2.13 2k1fA3 GLN 20 HB3 -0.34 0.03 0.11 -0.04 2.02 1.78 2k1fA3 GLN 20 HG2 -0.42 0.00 0.07 -0.04 2.40 2.01 2k1fA3 GLN 20 HG3 -0.39 0.19 0.29 -0.04 2.39 2.44 2k1fA3 GLN 20 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 2k1fA3 GLN 20 HE22 0.01 0.01 -0.10 -0.04 7.69 7.56 2k1fA3 ASP 21 H -0.09 0.09 -0.49 -0.55 8.40 7.36 2k1fA3 ASP 21 HA -0.03 0.15 0.58 -0.75 4.63 4.58 2k1fA3 ASP 21 HB2 -0.04 -0.02 0.02 -0.04 2.71 2.64 2k1fA3 ASP 21 HB3 -0.04 -0.02 -0.03 -0.04 2.70 2.58 2k1fA3 ASN 22 H -0.05 0.20 -0.76 -0.55 8.53 7.37 2k1fA3 ASN 22 HA -0.04 0.03 0.29 -0.75 4.76 4.29 2k1fA3 ASN 22 HB2 -0.02 0.16 0.07 -0.04 2.88 3.05 2k1fA3 ASN 22 HB3 -0.02 -0.04 0.10 -0.04 2.79 2.80 2k1fA3 ASN 22 HD21 -0.01 0.05 -0.19 -0.04 7.03 6.83 2k1fA3 ASN 22 HD22 -0.02 -0.00 -0.07 -0.04 7.74 7.62 2k1fA3 ALA 23 H -0.03 0.17 -0.90 -0.55 8.40 7.10 2k1fA3 ALA 23 HA -0.00 0.13 0.45 -0.75 4.34 4.15 2k1fA3 ALA 23 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 2k1fA3 VAL 24 H -0.02 0.57 0.16 -0.55 8.24 8.40 2k1fA3 VAL 24 HA -0.04 0.10 0.83 -0.75 4.13 4.27 2k1fA3 VAL 24 HB -0.03 0.02 0.14 -0.04 2.12 2.21 2k1fA3 VAL 24 HG13 -0.05 0.00 -0.09 -0.04 0.97 0.79 2k1fA3 VAL 24 HG23 -0.05 -0.02 -0.04 -0.04 0.95 0.80 2k1fA3 VAL 25 H -0.04 0.47 0.38 -0.55 8.24 8.50 2k1fA3 VAL 25 HA 0.01 0.15 0.84 -0.75 4.13 4.37 2k1fA3 VAL 25 HB 0.05 0.08 -0.25 -0.04 2.12 1.96 2k1fA3 VAL 25 HG13 0.04 -0.00 -0.01 -0.04 0.97 0.96 2k1fA3 VAL 25 HG23 0.16 0.01 0.00 -0.04 0.95 1.08 2k1fA3 GLN 26 H 0.02 0.24 0.22 -0.55 8.47 8.40 2k1fA3 GLN 26 HA -0.27 0.20 1.10 -0.75 4.36 4.64 2k1fA3 GLN 26 HB2 -0.07 -0.02 -0.05 -0.04 2.15 1.98 2k1fA3 GLN 26 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.05 2k1fA3 GLN 26 HG2 -0.10 0.16 0.10 -0.04 2.40 2.52 2k1fA3 GLN 26 HG3 -0.05 -0.04 -0.04 -0.04 2.39 2.22 2k1fA3 GLN 26 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.87 2k1fA3 GLN 26 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.59 2k1fA3 PHE 27 H -0.45 0.68 0.40 -0.55 8.34 8.41 2k1fA3 PHE 27 HA 0.04 0.10 0.45 -0.75 4.62 4.46 2k1fA3 PHE 27 HB2 0.08 -0.02 0.16 -0.04 3.15 3.33 2k1fA3 PHE 27 HB3 0.08 0.12 0.04 -0.04 3.06 3.26 2k1fA3 PHE 27 HD2 -0.03 0.03 -0.35 -0.04 7.28 6.90 2k1fA3 PHE 27 HE2 -0.15 -0.01 -0.18 -0.04 7.38 7.00 2k1fA3 PHE 27 HZ -0.09 -0.03 -0.18 -0.04 7.32 6.99 2k1fA3 LYS 28 H 0.29 0.24 0.20 -0.55 8.42 8.59 2k1fA3 LYS 28 HA 0.19 0.18 0.87 -0.75 4.32 4.80 2k1fA3 LYS 28 HB2 0.13 0.09 -0.23 -0.04 1.87 1.82 2k1fA3 LYS 28 HB3 0.09 -0.04 -0.20 -0.04 1.79 1.59 2k1fA3 LYS 28 HG2 0.08 -0.04 -0.05 -0.04 1.46 1.40 2k1fA3 LYS 28 HG3 0.11 0.01 -0.19 -0.04 1.46 1.35 2k1fA3 LYS 28 HD2 0.07 0.04 -0.23 -0.04 1.69 1.52 2k1fA3 LYS 28 HD3 0.03 -0.02 -0.13 -0.04 1.68 1.52 2k1fA3 LYS 28 HE2 -0.07 -0.01 -0.05 -0.04 2.99 2.82 2k1fA3 LYS 28 HE3 -0.22 -0.01 -0.08 -0.04 2.99 2.64 2k1fA3 ILE 29 H 0.14 0.59 0.32 -0.55 8.25 8.75 2k1fA3 ILE 29 HA 0.14 0.14 0.82 -0.75 4.18 4.52 2k1fA3 ILE 29 HB 0.13 -0.03 -0.15 -0.04 1.89 1.79 2k1fA3 ILE 29 HG12 0.00 0.08 0.09 -0.04 1.49 1.62 2k1fA3 ILE 29 HG13 0.03 -0.02 0.10 -0.04 1.21 1.29 2k1fA3 ILE 29 HG23 0.05 0.04 -0.13 -0.04 0.93 0.85 2k1fA3 ILE 29 HD13 0.01 0.01 -0.07 -0.04 0.88 0.78 2k1fA3 LYS 30 H -0.08 0.13 0.17 -0.55 8.42 8.10 2k1fA3 LYS 30 HA -0.32 0.22 0.89 -0.75 4.32 4.35 2k1fA3 LYS 30 HB2 -0.12 -0.05 0.14 -0.04 1.87 1.79 2k1fA3 LYS 30 HB3 -0.18 -0.05 0.07 -0.04 1.79 1.60 2k1fA3 LYS 30 HG2 -1.26 0.07 -0.14 -0.04 1.46 0.10 2k1fA3 LYS 30 HG3 -0.41 -0.01 0.02 -0.04 1.46 1.02 2k1fA3 LYS 30 HD2 -0.06 -0.05 -0.00 -0.04 1.69 1.54 2k1fA3 LYS 30 HD3 -0.10 -0.01 -0.07 -0.04 1.68 1.45 2k1fA3 LYS 30 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 2k1fA3 LYS 30 HE3 0.02 -0.04 0.00 -0.04 2.99 2.94 2k1fA3 LYS 31 H -0.21 0.58 0.31 -0.55 8.42 8.55 2k1fA3 LYS 31 HA -0.10 0.14 0.47 -0.75 4.32 4.08 2k1fA3 LYS 31 HB2 -0.12 -0.01 0.14 -0.04 1.87 1.84 2k1fA3 LYS 31 HB3 -0.10 0.02 0.08 -0.04 1.79 1.75 2k1fA3 LYS 31 HG2 -0.27 0.12 0.12 -0.04 1.46 1.40 2k1fA3 LYS 31 HG3 -0.40 -0.03 -0.10 -0.04 1.46 0.88 2k1fA3 LYS 31 HD2 -0.08 0.03 -0.02 -0.04 1.69 1.58 2k1fA3 LYS 31 HD3 -0.12 -0.05 -0.01 -0.04 1.68 1.46 2k1fA3 LYS 31 HE2 -0.09 -0.04 -0.02 -0.04 2.99 2.80 2k1fA3 LYS 31 HE3 -0.08 0.02 -0.00 -0.04 2.99 2.89 2k1fA3 HIS 32 H -0.18 -0.01 -0.34 -0.55 8.41 7.34 2k1fA3 HIS 32 HA -0.03 0.13 0.78 -0.75 4.63 4.76 2k1fA3 HIS 32 HB2 -0.04 -0.03 0.02 -0.04 3.26 3.17 2k1fA3 HIS 32 HB3 -0.03 0.02 0.03 -0.04 3.20 3.18 2k1fA3 HIS 32 HD2 -0.02 0.04 -0.01 -0.04 6.97 6.93 2k1fA3 HIS 32 HE1 -0.02 -0.05 -0.01 -0.04 7.75 7.63 2k1fA3 THR 33 H 0.00 0.08 -0.11 -0.55 8.28 7.70 2k1fA3 THR 33 HA 0.01 0.10 0.48 -0.75 4.39 4.23 2k1fA3 THR 33 HB -0.01 0.10 0.07 -0.04 4.32 4.44 2k1fA3 THR 33 HG23 0.01 -0.02 0.02 -0.04 1.22 1.18 2k1fA3 PRO 34 HA -0.03 0.19 0.73 -0.51 4.44 4.83 2k1fA3 PRO 34 HB2 -0.03 -0.02 0.06 -0.04 2.28 2.25 2k1fA3 PRO 34 HB3 -0.02 0.10 0.03 -0.04 2.02 2.09 2k1fA3 PRO 34 HG2 -0.02 -0.15 0.01 -0.04 2.03 1.83 2k1fA3 PRO 34 HG3 -0.01 0.07 0.08 -0.04 2.03 2.12 2k1fA3 PRO 34 HD2 -0.01 0.02 0.23 -0.04 3.68 3.89 2k1fA3 PRO 34 HD3 -0.00 0.20 0.20 -0.04 3.65 4.00 2k1fA3 LEU 35 H -0.05 0.45 0.18 -0.55 8.37 8.40 2k1fA3 LEU 35 HA -0.02 0.07 0.36 -0.75 4.35 4.01 2k1fA3 LEU 35 HB2 -0.07 0.11 0.15 -0.04 1.64 1.78 2k1fA3 LEU 35 HB3 -0.07 -0.09 0.01 -0.04 1.64 1.45 2k1fA3 LEU 35 HG -0.08 -0.03 -0.08 -0.04 1.64 1.41 2k1fA3 LEU 35 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 2k1fA3 LEU 35 HD23 -0.08 0.02 -0.06 -0.04 0.89 0.72 2k1fA3 ARG 36 H -0.04 0.50 0.03 -0.55 8.46 8.39 2k1fA3 ARG 36 HA -0.05 -0.05 0.21 -0.75 4.34 3.70 2k1fA3 ARG 36 HB2 -0.04 0.15 -0.10 -0.04 1.90 1.87 2k1fA3 ARG 36 HB3 -0.02 0.04 -0.01 -0.04 1.80 1.76 2k1fA3 ARG 36 HG2 -0.02 0.02 -0.11 -0.04 1.67 1.52 2k1fA3 ARG 36 HG3 -0.03 -0.08 0.00 -0.04 1.67 1.52 2k1fA3 ARG 36 HD2 -0.02 -0.03 -0.11 -0.04 3.22 3.01 2k1fA3 ARG 36 HD3 -0.02 0.05 -0.05 -0.04 3.22 3.16 2k1fA3 LYS 37 H -0.02 0.23 -0.27 -0.55 8.42 7.81 2k1fA3 LYS 37 HA -0.02 0.08 0.45 -0.75 4.32 4.08 2k1fA3 LYS 37 HB2 -0.01 -0.00 0.05 -0.04 1.87 1.86 2k1fA3 LYS 37 HB3 -0.01 0.06 0.04 -0.04 1.79 1.84 2k1fA3 LYS 37 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 2k1fA3 LYS 37 HG3 -0.01 0.01 -0.11 -0.04 1.46 1.31 2k1fA3 LYS 37 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 2k1fA3 LYS 37 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.65 2k1fA3 LYS 37 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 2k1fA3 LYS 37 HE3 -0.01 -0.05 0.07 -0.04 2.99 2.95 2k1fA3 LEU 38 H -0.03 0.35 -0.12 -0.55 8.37 8.02 2k1fA3 LEU 38 HA -0.03 0.10 0.61 -0.75 4.35 4.27 2k1fA3 LEU 38 HB2 -0.03 0.00 0.10 -0.04 1.64 1.67 2k1fA3 LEU 38 HB3 -0.06 0.06 0.13 -0.04 1.64 1.74 2k1fA3 LEU 38 HG -0.14 0.01 0.03 -0.04 1.64 1.50 2k1fA3 LEU 38 HD13 -0.08 -0.00 -0.10 -0.04 0.93 0.71 2k1fA3 LEU 38 HD23 -0.64 -0.02 -0.22 -0.04 0.89 -0.02 2k1fA3 MET 39 H -0.05 0.51 -0.04 -0.55 8.47 8.34 2k1fA3 MET 39 HA -0.05 0.02 0.32 -0.75 4.52 4.06 2k1fA3 MET 39 HB2 -0.07 0.07 0.08 -0.04 2.15 2.20 2k1fA3 MET 39 HB3 -0.10 -0.03 -0.03 -0.04 2.03 1.83 2k1fA3 MET 39 HG2 -0.10 0.14 -0.10 -0.04 2.63 2.54 2k1fA3 MET 39 HG3 -0.16 -0.06 -0.11 -0.04 2.56 2.18 2k1fA3 MET 39 HE3 -0.84 -0.01 -0.06 -0.04 2.10 1.15 2k1fA3 ASN 40 H -0.02 0.66 -0.05 -0.55 8.53 8.57 2k1fA3 ASN 40 HA 0.02 -0.02 0.45 -0.75 4.76 4.46 2k1fA3 ASN 40 HB2 -0.01 0.11 0.07 -0.04 2.88 3.01 2k1fA3 ASN 40 HB3 0.00 -0.00 0.12 -0.04 2.79 2.87 2k1fA3 ASN 40 HD21 -0.02 0.41 0.13 -0.04 7.03 7.51 2k1fA3 ASN 40 HD22 -0.02 -0.09 0.00 -0.04 7.74 7.59 2k1fA3 ALA 41 H 0.00 0.26 -0.58 -0.55 8.40 7.53 2k1fA3 ALA 41 HA -0.02 0.08 0.77 -0.75 4.34 4.41 2k1fA3 ALA 41 HB3 -0.03 0.03 0.15 -0.04 1.41 1.52 2k1fA3 TYR 42 H 0.10 0.56 0.04 -0.55 8.29 8.44 2k1fA3 TYR 42 HA -0.04 0.04 0.44 -0.75 4.56 4.25 2k1fA3 TYR 42 HB2 -0.11 0.16 0.16 -0.04 3.06 3.23 2k1fA3 TYR 42 HB3 -0.01 -0.03 0.02 -0.04 2.98 2.92 2k1fA3 TYR 42 HD2 -0.14 0.01 -0.04 -0.04 7.15 6.94 2k1fA3 TYR 42 HE2 -0.11 -0.00 -0.03 -0.04 6.85 6.67 2k1fA3 CYS 43 H 0.13 0.67 0.09 -0.55 8.50 8.84 2k1fA3 CYS 43 HA 0.12 -0.02 0.33 -0.75 4.58 4.25 2k1fA3 CYS 43 HB2 0.06 -0.05 0.11 -0.04 2.97 3.05 2k1fA3 CYS 43 HB3 0.07 0.18 0.07 -0.04 2.97 3.25 2k1fA3 ASP 44 H 0.03 0.25 -0.21 -0.55 8.40 7.92 2k1fA3 ASP 44 HA 0.02 0.06 0.31 -0.75 4.63 4.27 2k1fA3 ASP 44 HB2 0.00 0.23 0.16 -0.04 2.71 3.06 2k1fA3 ASP 44 HB3 0.00 -0.03 0.05 -0.04 2.70 2.68 2k1fA3 ARG 45 H -0.02 0.33 -0.32 -0.55 8.46 7.90 2k1fA3 ARG 45 HA -0.03 0.02 0.58 -0.75 4.34 4.16 2k1fA3 ARG 45 HB2 -0.11 0.13 0.16 -0.04 1.90 2.04 2k1fA3 ARG 45 HB3 -0.08 -0.07 -0.02 -0.04 1.80 1.59 2k1fA3 ARG 45 HG2 -0.05 -0.06 0.05 -0.04 1.67 1.56 2k1fA3 ARG 45 HG3 -0.06 0.06 0.09 -0.04 1.67 1.72 2k1fA3 ARG 45 HD2 -0.17 0.03 -0.05 -0.04 3.22 2.99 2k1fA3 ARG 45 HD3 -0.12 -0.05 -0.00 -0.04 3.22 3.00 2k1fA3 ALA 46 H 0.00 0.44 -0.07 -0.55 8.40 8.23 2k1fA3 ALA 46 HA 0.01 -0.00 0.52 -0.75 4.34 4.11 2k1fA3 ALA 46 HB3 0.07 -0.01 0.14 -0.04 1.41 1.56 2k1fA3 GLY 47 H 0.03 0.75 0.04 -0.55 8.43 8.70 2k1fA3 GLY 47 HA2 0.02 0.03 0.28 -0.51 4.01 3.83 2k1fA3 GLY 47 HA3 0.02 0.12 0.76 -0.51 4.01 4.40 2k1fA3 LEU 48 H 0.05 0.09 -0.07 -0.55 8.37 7.88 2k1fA3 LEU 48 HA 0.04 0.09 0.57 -0.75 4.35 4.30 2k1fA3 LEU 48 HB2 0.05 -0.09 0.07 -0.04 1.64 1.63 2k1fA3 LEU 48 HB3 0.04 0.08 -0.01 -0.04 1.64 1.71 2k1fA3 LEU 48 HG 0.06 0.05 0.00 -0.04 1.64 1.71 2k1fA3 LEU 48 HD13 0.11 -0.02 -0.15 -0.04 0.93 0.83 2k1fA3 LEU 48 HD23 0.05 0.00 -0.08 -0.04 0.89 0.81 2k1fA3 SER 49 H 0.06 0.15 0.19 -0.55 8.46 8.31 2k1fA3 SER 49 HA 0.10 0.16 0.50 -0.75 4.49 4.50 2k1fA3 SER 49 HB2 0.06 -0.08 0.17 -0.04 3.95 4.05 2k1fA3 SER 49 HB3 0.05 0.25 -0.21 -0.04 3.93 3.98 2k1fA3 MET 50 H 0.10 0.21 0.15 -0.55 8.47 8.39 2k1fA3 MET 50 HA 0.21 0.24 0.49 -0.75 4.52 4.71 2k1fA3 MET 50 HB2 0.08 -0.02 0.13 -0.04 2.15 2.29 2k1fA3 MET 50 HB3 0.12 0.09 0.13 -0.04 2.03 2.33 2k1fA3 MET 50 HG2 0.04 -0.01 0.04 -0.04 2.63 2.66 2k1fA3 MET 50 HG3 0.28 0.05 0.04 -0.04 2.56 2.89 2k1fA3 MET 50 HE3 0.02 0.01 0.02 -0.04 2.10 2.11 2k1fA3 GLN 51 H 0.06 -0.03 -0.33 -0.55 8.47 7.63 2k1fA3 GLN 51 HA 0.04 0.14 0.56 -0.75 4.36 4.35 2k1fA3 GLN 51 HB2 0.03 -0.03 -0.03 -0.04 2.15 2.09 2k1fA3 GLN 51 HB3 0.03 0.05 0.03 -0.04 2.02 2.09 2k1fA3 GLN 51 HG2 0.03 0.04 -0.00 -0.04 2.40 2.43 2k1fA3 GLN 51 HG3 0.04 -0.11 0.01 -0.04 2.39 2.29 2k1fA3 GLN 51 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.93 2k1fA3 GLN 51 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 2k1fA3 VAL 52 H 0.05 0.17 -0.23 -0.55 8.24 7.68 2k1fA3 VAL 52 HA 0.02 0.16 0.83 -0.75 4.13 4.39 2k1fA3 VAL 52 HB 0.02 -0.05 0.11 -0.04 2.12 2.15 2k1fA3 VAL 52 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 2k1fA3 VAL 52 HG23 0.03 -0.01 0.05 -0.04 0.95 0.99 2k1fA3 VAL 53 H 0.05 0.50 0.26 -0.55 8.24 8.50 2k1fA3 VAL 53 HA -0.08 0.16 0.79 -0.75 4.13 4.24 2k1fA3 VAL 53 HB 0.07 -0.07 -0.06 -0.04 2.12 2.03 2k1fA3 VAL 53 HG13 -0.62 -0.01 -0.14 -0.04 0.97 0.17 2k1fA3 VAL 53 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 2k1fA3 ARG 54 H -0.15 0.63 0.16 -0.55 8.46 8.55 2k1fA3 ARG 54 HA 0.06 0.19 0.78 -0.75 4.34 4.62 2k1fA3 ARG 54 HB2 0.08 -0.04 0.03 -0.04 1.90 1.92 2k1fA3 ARG 54 HB3 0.07 -0.02 -0.01 -0.04 1.80 1.80 2k1fA3 ARG 54 HG2 0.02 -0.00 -0.16 -0.04 1.67 1.49 2k1fA3 ARG 54 HG3 0.03 0.01 -0.15 -0.04 1.67 1.52 2k1fA3 ARG 54 HD2 0.01 -0.02 -0.64 -0.04 3.22 2.53 2k1fA3 ARG 54 HD3 0.02 0.03 -0.36 -0.04 3.22 2.86 2k1fA3 PHE 55 H 0.29 0.19 0.03 -0.55 8.34 8.29 2k1fA3 PHE 55 HA 0.08 0.19 0.66 -0.75 4.62 4.80 2k1fA3 PHE 55 HB2 0.06 -0.01 0.08 -0.04 3.15 3.23 2k1fA3 PHE 55 HB3 0.08 0.00 -0.07 -0.04 3.06 3.03 2k1fA3 PHE 55 HD2 0.05 0.05 -0.10 -0.04 7.28 7.24 2k1fA3 PHE 55 HE2 0.04 -0.01 -0.15 -0.04 7.38 7.21 2k1fA3 PHE 55 HZ 0.02 0.01 -0.13 -0.04 7.32 7.18 2k1fA3 ARG 56 H 0.19 0.76 0.42 -0.55 8.46 9.28 2k1fA3 ARG 56 HA 0.17 0.24 0.52 -0.75 4.34 4.52 2k1fA3 ARG 56 HB2 0.12 -0.21 -0.11 -0.04 1.90 1.66 2k1fA3 ARG 56 HB3 0.11 0.10 -0.34 -0.04 1.80 1.63 2k1fA3 ARG 56 HG2 0.22 0.03 -0.18 -0.04 1.67 1.70 2k1fA3 ARG 56 HG3 0.17 -0.07 -0.08 -0.04 1.67 1.65 2k1fA3 ARG 56 HD2 0.01 -0.04 -0.12 -0.04 3.22 3.02 2k1fA3 ARG 56 HD3 0.05 0.15 -0.10 -0.04 3.22 3.28 2k1fA3 PHE 57 H 0.22 0.92 0.14 -0.55 8.34 9.07 2k1fA3 PHE 57 HA 0.05 0.09 0.95 -0.75 4.62 4.96 2k1fA3 PHE 57 HB2 0.04 -0.04 -0.01 -0.04 3.15 3.11 2k1fA3 PHE 57 HB3 0.03 0.02 0.10 -0.04 3.06 3.18 2k1fA3 PHE 57 HD2 0.02 -0.00 -0.02 -0.04 7.28 7.23 2k1fA3 PHE 57 HE2 0.00 -0.04 -0.04 -0.04 7.38 7.26 2k1fA3 PHE 57 HZ -0.00 -0.04 -0.03 -0.04 7.32 7.22 2k1fA3 ASP 58 H -0.31 0.18 0.07 -0.55 8.40 7.80 2k1fA3 ASP 58 HA -0.15 0.03 0.33 -0.75 4.63 4.09 2k1fA3 ASP 58 HB2 -0.48 -0.01 -0.03 -0.04 2.71 2.16 2k1fA3 ASP 58 HB3 -0.11 0.12 0.04 -0.04 2.70 2.71 2k1fA3 GLY 59 H 0.00 0.05 -0.20 -0.55 8.43 7.74 2k1fA3 GLY 59 HA2 0.04 -0.01 0.29 -0.51 4.01 3.82 2k1fA3 GLY 59 HA3 0.02 0.15 0.58 -0.51 4.01 4.24 2k1fA3 GLN 60 H 0.07 0.45 -0.67 -0.55 8.47 7.78 2k1fA3 GLN 60 HA 0.06 0.15 0.35 -0.75 4.36 4.16 2k1fA3 GLN 60 HB2 0.13 0.05 0.01 -0.04 2.15 2.30 2k1fA3 GLN 60 HB3 0.07 0.02 0.02 -0.04 2.02 2.10 2k1fA3 GLN 60 HG2 0.04 -0.03 -0.08 -0.04 2.40 2.29 2k1fA3 GLN 60 HG3 0.05 0.22 0.04 -0.04 2.39 2.66 2k1fA3 GLN 60 HE21 0.03 -0.01 -0.00 -0.04 6.97 6.95 2k1fA3 GLN 60 HE22 0.03 -0.03 0.01 -0.04 7.69 7.66 2k1fA3 PRO 61 HA 0.10 0.14 0.77 -0.51 4.44 4.93 2k1fA3 PRO 61 HB2 0.04 -0.01 0.02 -0.04 2.28 2.30 2k1fA3 PRO 61 HB3 0.06 0.07 0.12 -0.04 2.02 2.23 2k1fA3 PRO 61 HG2 0.04 -0.01 0.16 -0.04 2.03 2.18 2k1fA3 PRO 61 HG3 0.03 0.05 0.10 -0.04 2.03 2.17 2k1fA3 PRO 61 HD2 0.05 0.08 0.21 -0.04 3.68 3.98 2k1fA3 PRO 61 HD3 0.05 0.19 0.18 -0.04 3.65 4.03 2k1fA3 ILE 62 H 0.10 0.17 0.09 -0.55 8.25 8.05 2k1fA3 ILE 62 HA -0.01 0.13 0.71 -0.75 4.18 4.25 2k1fA3 ILE 62 HB -0.02 0.05 -0.02 -0.04 1.89 1.87 2k1fA3 ILE 62 HG12 -0.16 0.01 -0.26 -0.04 1.49 1.04 2k1fA3 ILE 62 HG13 -0.16 0.00 0.01 -0.04 1.21 1.02 2k1fA3 ILE 62 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2k1fA3 ILE 62 HD13 -0.66 0.00 -0.10 -0.04 0.88 0.08 2k1fA3 ASN 63 H -0.04 0.19 0.12 -0.55 8.53 8.24 2k1fA3 ASN 63 HA -0.03 0.13 0.69 -0.75 4.76 4.79 2k1fA3 ASN 63 HB2 -0.03 0.01 0.17 -0.04 2.88 2.99 2k1fA3 ASN 63 HB3 -0.03 -0.07 0.03 -0.04 2.79 2.68 2k1fA3 ASN 63 HD21 -0.01 -0.03 0.07 -0.04 7.03 7.02 2k1fA3 ASN 63 HD22 0.00 0.08 -0.01 -0.04 7.74 7.76 2k1fA3 GLU 64 H -0.06 0.27 0.16 -0.55 8.60 8.42 2k1fA3 GLU 64 HA -0.09 0.09 0.19 -0.75 4.29 3.72 2k1fA3 GLU 64 HB2 -0.09 -0.06 0.02 -0.04 2.09 1.91 2k1fA3 GLU 64 HB3 -0.12 0.09 0.07 -0.04 1.99 1.98 2k1fA3 GLU 64 HG2 -0.05 -0.00 0.09 -0.04 2.34 2.34 2k1fA3 GLU 64 HG3 -0.05 0.01 -0.12 -0.04 2.34 2.14 2k1fA3 ASN 65 H -0.04 0.07 -0.38 -0.55 8.53 7.63 2k1fA3 ASN 65 HA -0.03 0.03 0.57 -0.75 4.76 4.58 2k1fA3 ASN 65 HB2 -0.02 -0.01 0.06 -0.04 2.88 2.86 2k1fA3 ASN 65 HB3 -0.03 0.00 -0.00 -0.04 2.79 2.72 2k1fA3 ASN 65 HD21 -0.02 -0.03 0.07 -0.04 7.03 7.01 2k1fA3 ASN 65 HD22 -0.01 0.03 0.03 -0.04 7.74 7.74 2k1fA3 ASP 66 H -0.05 0.41 -0.15 -0.55 8.40 8.06 2k1fA3 ASP 66 HA -0.03 0.10 0.34 -0.75 4.63 4.28 2k1fA3 ASP 66 HB2 -0.05 -0.00 0.13 -0.04 2.71 2.75 2k1fA3 ASP 66 HB3 -0.08 0.02 0.02 -0.04 2.70 2.62 2k1fA3 THR 67 H -0.04 0.13 0.21 -0.55 8.28 8.04 2k1fA3 THR 67 HA -0.04 0.29 0.91 -0.75 4.39 4.80 2k1fA3 THR 67 HB -0.01 0.13 -0.00 -0.04 4.32 4.39 2k1fA3 THR 67 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 2k1fA3 PRO 68 HA -0.06 0.00 0.42 -0.51 4.44 4.29 2k1fA3 PRO 68 HB2 -0.04 0.09 0.11 -0.04 2.28 2.39 2k1fA3 PRO 68 HB3 -0.05 -0.01 0.07 -0.04 2.02 1.99 2k1fA3 PRO 68 HG2 -0.06 0.27 0.12 -0.04 2.03 2.32 2k1fA3 PRO 68 HG3 -0.05 0.05 0.05 -0.04 2.03 2.04 2k1fA3 PRO 68 HD2 -0.03 0.27 0.08 -0.04 3.68 3.96 2k1fA3 PRO 68 HD3 -0.04 0.11 0.15 -0.04 3.65 3.82 2k1fA3 THR 69 H -0.02 0.13 -0.35 -0.55 8.28 7.49 2k1fA3 THR 69 HA -0.01 0.16 0.73 -0.75 4.39 4.51 2k1fA3 THR 69 HB 0.01 0.02 0.08 -0.04 4.32 4.39 2k1fA3 THR 69 HG23 0.01 0.04 0.04 -0.04 1.22 1.27 2k1fA3 SER 70 H -0.02 0.20 -0.17 -0.55 8.46 7.92 2k1fA3 SER 70 HA -0.01 0.15 0.61 -0.75 4.49 4.49 2k1fA3 SER 70 HB2 -0.03 -0.01 0.18 -0.04 3.95 4.05 2k1fA3 SER 70 HB3 -0.02 0.02 0.06 -0.04 3.93 3.96 2k1fA3 LEU 71 H -0.04 0.22 0.03 -0.55 8.37 8.04 2k1fA3 LEU 71 HA -0.02 0.09 0.50 -0.75 4.35 4.17 2k1fA3 LEU 71 HB2 -0.06 -0.08 0.09 -0.04 1.64 1.55 2k1fA3 LEU 71 HB3 -0.06 0.02 -0.07 -0.04 1.64 1.49 2k1fA3 LEU 71 HG -0.07 -0.01 0.00 -0.04 1.64 1.52 2k1fA3 LEU 71 HD13 -0.18 -0.02 -0.18 -0.04 0.93 0.51 2k1fA3 LEU 71 HD23 -0.08 0.01 -0.04 -0.04 0.89 0.73 2k1fA3 GLU 72 H -0.02 0.28 -0.08 -0.55 8.60 8.23 2k1fA3 GLU 72 HA -0.01 0.16 0.41 -0.75 4.29 4.11 2k1fA3 GLU 72 HB2 0.00 0.14 0.15 -0.04 2.09 2.35 2k1fA3 GLU 72 HB3 0.00 -0.07 0.10 -0.04 1.99 1.98 2k1fA3 GLU 72 HG2 -0.00 -0.03 0.00 -0.04 2.34 2.27 2k1fA3 GLU 72 HG3 -0.00 0.04 -0.58 -0.04 2.34 1.75 2k1fA3 MET 73 H -0.00 0.15 0.16 -0.55 8.47 8.23 2k1fA3 MET 73 HA 0.03 0.19 0.72 -0.75 4.52 4.71 2k1fA3 MET 73 HB2 0.03 -0.03 -0.01 -0.04 2.15 2.11 2k1fA3 MET 73 HB3 0.07 -0.12 0.04 -0.04 2.03 1.97 2k1fA3 MET 73 HG2 0.21 -0.05 -0.05 -0.04 2.63 2.71 2k1fA3 MET 73 HG3 0.10 0.08 -0.01 -0.04 2.56 2.68 2k1fA3 MET 73 HE3 -0.09 -0.02 -0.09 -0.04 2.10 1.85 2k1fA3 GLU 74 H 0.03 0.08 0.02 -0.55 8.60 8.18 2k1fA3 GLU 74 HA 0.00 0.18 0.55 -0.75 4.29 4.27 2k1fA3 GLU 74 HB2 0.01 0.03 0.03 -0.04 2.09 2.11 2k1fA3 GLU 74 HB3 0.01 0.03 0.21 -0.04 1.99 2.20 2k1fA3 GLU 74 HG2 0.00 -0.02 0.07 -0.04 2.34 2.36 2k1fA3 GLU 74 HG3 0.00 0.03 0.01 -0.04 2.34 2.34 2k1fA3 GLU 75 H 0.01 0.33 0.22 -0.55 8.60 8.61 2k1fA3 GLU 75 HA 0.01 0.10 0.37 -0.75 4.29 4.02 2k1fA3 GLU 75 HB2 0.01 -0.25 0.30 -0.04 2.09 2.11 2k1fA3 GLU 75 HB3 0.01 0.11 0.16 -0.04 1.99 2.23 2k1fA3 GLU 75 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 2k1fA3 GLU 75 HG3 0.00 0.03 -0.12 -0.04 2.34 2.22 2k1fA3 GLY 76 H 0.00 0.54 0.33 -0.55 8.43 8.75 2k1fA3 GLY 76 HA2 -0.02 0.01 0.28 -0.51 4.01 3.77 2k1fA3 GLY 76 HA3 -0.01 0.11 0.77 -0.51 4.01 4.38 2k1fA3 ASP 77 H 0.00 0.34 0.25 -0.55 8.40 8.45 2k1fA3 ASP 77 HA 0.04 0.17 0.45 -0.75 4.63 4.54 2k1fA3 ASP 77 HB2 0.06 -0.02 -0.09 -0.04 2.71 2.62 2k1fA3 ASP 77 HB3 0.08 0.00 -0.01 -0.04 2.70 2.73 2k1fA3 THR 78 H 0.10 0.17 0.17 -0.55 8.28 8.17 2k1fA3 THR 78 HA -0.02 0.27 1.01 -0.75 4.39 4.90 2k1fA3 THR 78 HB -0.06 0.01 -0.04 -0.04 4.32 4.18 2k1fA3 THR 78 HG23 -0.04 0.04 -0.18 -0.04 1.22 0.99 2k1fA3 ILE 79 H 0.02 0.62 0.41 -0.55 8.25 8.75 2k1fA3 ILE 79 HA 0.12 0.13 0.97 -0.75 4.18 4.65 2k1fA3 ILE 79 HB 0.27 -0.03 -0.14 -0.04 1.89 1.95 2k1fA3 ILE 79 HG12 0.35 0.04 -0.06 -0.04 1.49 1.77 2k1fA3 ILE 79 HG13 0.35 0.08 0.02 -0.04 1.21 1.62 2k1fA3 ILE 79 HG23 0.18 0.02 -0.04 -0.04 0.93 1.05 2k1fA3 ILE 79 HD13 0.16 -0.02 -0.14 -0.04 0.88 0.83 2k1fA3 GLU 80 H 0.08 0.59 0.37 -0.55 8.60 9.09 2k1fA3 GLU 80 HA -0.06 0.18 0.95 -0.75 4.29 4.61 2k1fA3 GLU 80 HB2 -0.08 0.06 0.07 -0.04 2.09 2.10 2k1fA3 GLU 80 HB3 -0.04 -0.03 0.05 -0.04 1.99 1.93 2k1fA3 GLU 80 HG2 0.04 0.02 0.07 -0.04 2.34 2.42 2k1fA3 GLU 80 HG3 0.12 0.00 0.07 -0.04 2.34 2.49 2k1fA3 VAL 81 H -0.18 0.75 0.31 -0.55 8.24 8.58 2k1fA3 VAL 81 HA -0.16 0.31 0.96 -0.75 4.13 4.49 2k1fA3 VAL 81 HB -0.18 -0.05 -0.18 -0.04 2.12 1.67 2k1fA3 VAL 81 HG13 -0.32 -0.02 -0.24 -0.04 0.97 0.34 2k1fA3 VAL 81 HG23 -0.33 -0.01 -0.37 -0.04 0.95 0.19 2k1fA3 TYR 82 H 0.05 0.74 0.33 -0.55 8.29 8.85 2k1fA3 TYR 82 HA -0.06 0.04 0.90 -0.75 4.56 4.68 2k1fA3 TYR 82 HB2 -0.04 0.07 0.11 -0.04 3.06 3.16 2k1fA3 TYR 82 HB3 -0.04 0.06 0.14 -0.04 2.98 3.10 2k1fA3 TYR 82 HD2 -0.03 0.06 -0.01 -0.04 7.15 7.13 2k1fA3 TYR 82 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 2k1fA3 GLN 83 H 0.10 0.10 0.15 -0.55 8.47 8.27 2k1fA3 GLN 83 HA -0.01 0.17 0.79 -0.75 4.36 4.55 2k1fA3 GLN 83 HB2 -0.00 0.04 -0.00 -0.04 2.15 2.15 2k1fA3 GLN 83 HB3 -0.02 -0.08 -0.04 -0.04 2.02 1.84 2k1fA3 GLN 83 HG2 0.04 -0.08 0.03 -0.04 2.40 2.35 2k1fA3 GLN 83 HG3 0.02 0.10 -0.20 -0.04 2.39 2.28 2k1fA3 GLN 83 HE21 -0.01 -0.07 -0.07 -0.04 6.97 6.78 2k1fA3 GLN 83 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.64 2k1fA3 GLN 84 H 0.01 0.18 0.02 -0.55 8.47 8.13 2k1fA3 GLN 84 HA 0.01 0.04 0.24 -0.75 4.36 3.90 2k1fA3 GLN 84 HB2 0.01 0.12 0.10 -0.04 2.15 2.34 2k1fA3 GLN 84 HB3 0.01 -0.08 0.27 -0.04 2.02 2.18 2k1fA3 GLN 84 HG2 0.01 -0.02 0.08 -0.04 2.40 2.43 2k1fA3 GLN 84 HG3 0.01 0.03 0.06 -0.04 2.39 2.44 2k1fA3 GLN 84 HE21 0.01 0.08 0.04 -0.04 6.97 7.06 2k1fA3 GLN 84 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.60 2k1fA3 GLN 85 H 0.01 0.17 0.21 -0.55 8.47 8.32 2k1fA3 GLN 85 HA 0.01 0.10 0.66 -0.75 4.36 4.38 2k1fA3 GLN 85 HB2 0.01 0.00 0.10 -0.04 2.15 2.22 2k1fA3 GLN 85 HB3 0.01 -0.06 0.08 -0.04 2.02 2.02 2k1fA3 GLN 85 HG2 0.01 0.32 -0.00 -0.04 2.40 2.68 2k1fA3 GLN 85 HG3 0.01 -0.04 0.08 -0.04 2.39 2.41 2k1fA3 GLN 85 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2k1fA3 GLN 85 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.64 2k1fA3 THR 86 H 0.01 0.14 0.18 -0.55 8.28 8.06 2k1fA3 THR 86 HA 0.01 0.15 0.78 -0.75 4.39 4.57 2k1fA3 THR 86 HB 0.01 0.03 0.05 -0.04 4.32 4.37 2k1fA3 THR 86 HG23 0.01 0.01 -0.03 -0.04 1.22 1.16 2k1fA3 GLY 87 H 0.01 0.09 -0.02 -0.55 8.43 7.97 2k1fA3 GLY 87 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 2k1fA3 GLY 87 HA3 0.02 0.07 0.33 -0.51 4.01 3.92 2k1fA3 GLY 88 H 0.01 0.32 0.03 -0.55 8.43 8.25 2k1fA3 GLY 88 HA2 0.02 0.20 0.24 -0.51 4.01 3.96 2k1fA3 GLY 88 HA3 0.02 0.08 0.21 -0.51 4.01 3.81