============================================================================= 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 9.514 -10.123 -7.515 -99.200 -91.000 PHE 27 1.000 0.285 -2.781 -4.901 -99.200 -91.000 HIS 32 0.900 16.658 -5.482 -0.980 -99.200 -91.000 TYR 42 0.840 -0.767 0.704 -8.177 -99.200 -91.000 PHE 55 1.000 -3.669 1.772 0.796 -99.200 -91.000 PHE 57 1.000 0.053 -5.547 8.436 -99.200 -91.000 TYR 82 0.840 -14.900 1.674 4.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1fA4 MET 1 HA 0.01 -0.12 0.10 -0.75 4.52 3.76 2k1fA4 MET 1 HB2 -0.02 0.05 0.00 -0.04 2.15 2.14 2k1fA4 MET 1 HB3 0.01 -0.16 0.13 -0.04 2.03 1.96 2k1fA4 MET 1 HG2 0.01 -0.02 0.05 -0.04 2.63 2.62 2k1fA4 MET 1 HG3 -0.00 0.03 0.03 -0.04 2.56 2.57 2k1fA4 MET 1 HE3 0.01 -0.01 0.05 -0.04 2.10 2.12 2k1fA4 SER 2 H 0.03 0.03 0.08 -0.55 8.46 8.05 2k1fA4 SER 2 HA 0.06 -0.05 0.38 -0.75 4.49 4.13 2k1fA4 SER 2 HB2 -0.00 0.18 0.25 -0.04 3.95 4.33 2k1fA4 SER 2 HB3 0.03 -0.01 0.18 -0.04 3.93 4.09 2k1fA4 ASP 3 H 0.04 -0.01 -0.11 -0.55 8.40 7.77 2k1fA4 ASP 3 HA 0.02 0.18 0.68 -0.75 4.63 4.76 2k1fA4 ASP 3 HB2 0.01 0.38 -0.75 -0.04 2.71 2.31 2k1fA4 ASP 3 HB3 0.02 -0.17 -0.23 -0.04 2.70 2.27 2k1fA4 GLU 4 H 0.02 0.09 -0.02 -0.55 8.60 8.14 2k1fA4 GLU 4 HA 0.02 -0.08 0.38 -0.75 4.29 3.86 2k1fA4 GLU 4 HB2 0.02 -0.06 -0.06 -0.04 2.09 1.95 2k1fA4 GLU 4 HB3 0.02 0.19 0.37 -0.04 1.99 2.52 2k1fA4 GLU 4 HG2 0.02 0.03 -0.17 -0.04 2.34 2.18 2k1fA4 GLU 4 HG3 0.02 -0.08 -0.06 -0.04 2.34 2.18 2k1fA4 LYS 5 H 0.03 0.12 0.12 -0.55 8.42 8.12 2k1fA4 LYS 5 HA 0.02 0.07 0.17 -0.75 4.32 3.83 2k1fA4 LYS 5 HB2 0.02 -0.02 0.06 -0.04 1.87 1.88 2k1fA4 LYS 5 HB3 0.02 0.18 0.30 -0.04 1.79 2.24 2k1fA4 LYS 5 HG2 0.02 -0.09 -0.01 -0.04 1.46 1.33 2k1fA4 LYS 5 HG3 0.01 0.01 -0.04 -0.04 1.46 1.41 2k1fA4 LYS 5 HD2 0.01 0.13 -0.11 -0.04 1.69 1.67 2k1fA4 LYS 5 HD3 0.02 -0.17 -0.40 -0.04 1.68 1.09 2k1fA4 LYS 5 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 2k1fA4 LYS 5 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 2k1fA4 LYS 6 H 0.03 0.12 0.19 -0.55 8.42 8.20 2k1fA4 LYS 6 HA 0.05 0.18 0.85 -0.75 4.32 4.65 2k1fA4 LYS 6 HB2 0.03 -0.02 0.06 -0.04 1.87 1.91 2k1fA4 LYS 6 HB3 0.03 0.04 -0.10 -0.04 1.79 1.71 2k1fA4 LYS 6 HG2 0.02 0.03 -0.03 -0.04 1.46 1.44 2k1fA4 LYS 6 HG3 0.03 -0.09 0.03 -0.04 1.46 1.39 2k1fA4 LYS 6 HD2 0.02 0.00 -0.06 -0.04 1.69 1.62 2k1fA4 LYS 6 HD3 0.04 0.09 -0.24 -0.04 1.68 1.53 2k1fA4 LYS 6 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.90 2k1fA4 LYS 6 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 2k1fA4 GLY 7 H 0.06 0.11 0.01 -0.55 8.43 8.06 2k1fA4 GLY 7 HA2 0.15 0.15 0.59 -0.51 4.01 4.39 2k1fA4 GLY 7 HA3 0.28 -0.04 0.40 -0.51 4.01 4.13 2k1fA4 GLY 8 H -0.06 0.09 0.14 -0.55 8.43 8.05 2k1fA4 GLY 8 HA2 -0.05 0.03 0.32 -0.51 4.01 3.81 2k1fA4 GLY 8 HA3 0.00 0.11 0.43 -0.51 4.01 4.04 2k1fA4 GLU 9 H -0.00 0.13 0.11 -0.55 8.60 8.28 2k1fA4 GLU 9 HA 0.01 0.02 0.42 -0.75 4.29 3.98 2k1fA4 GLU 9 HB2 0.02 0.01 -0.10 -0.04 2.09 1.98 2k1fA4 GLU 9 HB3 0.03 0.11 0.24 -0.04 1.99 2.33 2k1fA4 GLU 9 HG2 0.03 -0.02 -0.16 -0.04 2.34 2.16 2k1fA4 GLU 9 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 2k1fA4 THR 10 H 0.01 0.55 0.10 -0.55 8.28 8.39 2k1fA4 THR 10 HA 0.07 0.16 0.73 -0.75 4.39 4.59 2k1fA4 THR 10 HB 0.14 -0.11 0.13 -0.04 4.32 4.43 2k1fA4 THR 10 HG23 0.12 0.01 -0.12 -0.04 1.22 1.19 2k1fA4 GLU 11 H 0.04 0.12 0.14 -0.55 8.60 8.36 2k1fA4 GLU 11 HA -0.09 0.10 0.48 -0.75 4.29 4.03 2k1fA4 GLU 11 HB2 0.04 0.02 0.13 -0.04 2.09 2.25 2k1fA4 GLU 11 HB3 -0.15 -0.08 0.19 -0.04 1.99 1.91 2k1fA4 GLU 11 HG2 -0.03 0.05 -0.07 -0.04 2.34 2.25 2k1fA4 GLU 11 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 2k1fA4 HIS 12 H -0.13 0.21 0.27 -0.55 8.41 8.22 2k1fA4 HIS 12 HA -0.06 0.16 1.16 -0.75 4.63 5.13 2k1fA4 HIS 12 HB2 -0.00 0.07 -0.10 -0.04 3.26 3.19 2k1fA4 HIS 12 HB3 -0.02 -0.01 -0.16 -0.04 3.20 2.96 2k1fA4 HIS 12 HD2 0.01 0.06 -0.03 -0.04 6.97 6.96 2k1fA4 HIS 12 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 2k1fA4 ILE 13 H 0.06 0.74 0.37 -0.55 8.25 8.87 2k1fA4 ILE 13 HA 0.08 0.11 0.84 -0.75 4.18 4.46 2k1fA4 ILE 13 HB 0.03 0.00 0.06 -0.04 1.89 1.94 2k1fA4 ILE 13 HG12 0.01 -0.03 -0.09 -0.04 1.49 1.34 2k1fA4 ILE 13 HG13 0.02 -0.04 -0.13 -0.04 1.21 1.02 2k1fA4 ILE 13 HG23 0.03 0.01 -0.20 -0.04 0.93 0.73 2k1fA4 ILE 13 HD13 0.00 0.03 -0.13 -0.04 0.88 0.74 2k1fA4 ASN 14 H 0.02 0.07 0.25 -0.55 8.53 8.32 2k1fA4 ASN 14 HA -0.01 0.27 1.07 -0.75 4.76 5.33 2k1fA4 ASN 14 HB2 -0.02 -0.06 0.08 -0.04 2.88 2.83 2k1fA4 ASN 14 HB3 -0.06 0.10 -0.01 -0.04 2.79 2.77 2k1fA4 ASN 14 HD21 -0.06 0.29 -0.13 -0.04 7.03 7.09 2k1fA4 ASN 14 HD22 -0.05 -0.05 -0.23 -0.04 7.74 7.37 2k1fA4 LEU 15 H -0.14 0.74 0.43 -0.55 8.37 8.85 2k1fA4 LEU 15 HA -0.09 0.02 0.65 -0.75 4.35 4.18 2k1fA4 LEU 15 HB2 -0.22 -0.02 -0.01 -0.04 1.64 1.35 2k1fA4 LEU 15 HB3 -0.13 0.04 -0.02 -0.04 1.64 1.49 2k1fA4 LEU 15 HG 0.01 0.06 0.03 -0.04 1.64 1.70 2k1fA4 LEU 15 HD13 0.11 -0.02 -0.26 -0.04 0.93 0.72 2k1fA4 LEU 15 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2k1fA4 LYS 16 H -0.12 0.73 0.23 -0.55 8.42 8.70 2k1fA4 LYS 16 HA -0.26 0.14 1.07 -0.75 4.32 4.52 2k1fA4 LYS 16 HB2 -0.07 0.03 0.14 -0.04 1.87 1.93 2k1fA4 LYS 16 HB3 -0.09 0.02 0.05 -0.04 1.79 1.72 2k1fA4 LYS 16 HG2 -0.11 -0.05 -0.25 -0.04 1.46 1.02 2k1fA4 LYS 16 HG3 -0.07 0.04 -0.20 -0.04 1.46 1.19 2k1fA4 LYS 16 HD2 -0.04 0.02 -0.06 -0.04 1.69 1.56 2k1fA4 LYS 16 HD3 -0.05 -0.02 -0.06 -0.04 1.68 1.51 2k1fA4 LYS 16 HE2 -0.04 -0.13 -0.07 -0.04 2.99 2.71 2k1fA4 LYS 16 HE3 -0.03 0.23 -0.01 -0.04 2.99 3.14 2k1fA4 VAL 17 H -0.21 0.87 0.36 -0.55 8.24 8.71 2k1fA4 VAL 17 HA -0.00 0.28 0.85 -0.75 4.13 4.50 2k1fA4 VAL 17 HB -0.07 -0.06 0.12 -0.04 2.12 2.07 2k1fA4 VAL 17 HG13 0.15 -0.00 -0.22 -0.04 0.97 0.86 2k1fA4 VAL 17 HG23 -0.19 -0.01 -0.24 -0.04 0.95 0.48 2k1fA4 LEU 18 H 0.01 0.71 0.34 -0.55 8.37 8.88 2k1fA4 LEU 18 HA -0.02 0.14 0.97 -0.75 4.35 4.68 2k1fA4 LEU 18 HB2 -0.00 -0.03 0.08 -0.04 1.64 1.64 2k1fA4 LEU 18 HB3 -0.01 0.08 -0.04 -0.04 1.64 1.62 2k1fA4 LEU 18 HG -0.03 -0.00 -0.36 -0.04 1.64 1.21 2k1fA4 LEU 18 HD13 -0.02 0.04 -0.18 -0.04 0.93 0.73 2k1fA4 LEU 18 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 2k1fA4 GLY 19 H -0.03 0.75 0.31 -0.55 8.43 8.91 2k1fA4 GLY 19 HA2 -0.08 0.20 0.68 -0.51 4.01 4.30 2k1fA4 GLY 19 HA3 -0.07 -0.11 0.42 -0.51 4.01 3.74 2k1fA4 GLN 20 H -0.17 0.18 0.23 -0.55 8.47 8.16 2k1fA4 GLN 20 HA -0.07 0.21 0.63 -0.75 4.36 4.38 2k1fA4 GLN 20 HB2 -0.17 0.02 0.15 -0.04 2.15 2.12 2k1fA4 GLN 20 HB3 -0.22 0.12 0.14 -0.04 2.02 2.01 2k1fA4 GLN 20 HG2 -1.48 -0.02 0.13 -0.04 2.40 0.99 2k1fA4 GLN 20 HG3 -0.45 -0.11 0.14 -0.04 2.39 1.92 2k1fA4 GLN 20 HE21 -0.20 0.03 0.03 -0.04 6.97 6.78 2k1fA4 GLN 20 HE22 -0.13 -0.00 -0.01 -0.04 7.69 7.51 2k1fA4 ASP 21 H -0.10 -0.09 -0.10 -0.55 8.40 7.56 2k1fA4 ASP 21 HA -0.07 0.21 0.73 -0.75 4.63 4.75 2k1fA4 ASP 21 HB2 -0.05 0.09 0.03 -0.04 2.71 2.73 2k1fA4 ASP 21 HB3 -0.09 0.04 0.08 -0.04 2.70 2.69 2k1fA4 ASN 22 H -0.05 -0.31 0.10 -0.55 8.53 7.73 2k1fA4 ASN 22 HA -0.03 0.15 0.04 -0.75 4.76 4.17 2k1fA4 ASN 22 HB2 -0.02 0.14 -0.03 -0.04 2.88 2.93 2k1fA4 ASN 22 HB3 -0.02 -0.04 -0.06 -0.04 2.79 2.64 2k1fA4 ASN 22 HD21 -0.02 -0.03 0.19 -0.04 7.03 7.13 2k1fA4 ASN 22 HD22 -0.01 -0.00 0.05 -0.04 7.74 7.73 2k1fA4 ALA 23 H -0.04 -0.24 0.12 -0.55 8.40 7.70 2k1fA4 ALA 23 HA -0.01 0.13 0.33 -0.75 4.34 4.03 2k1fA4 ALA 23 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 2k1fA4 VAL 24 H -0.01 0.23 0.27 -0.55 8.24 8.18 2k1fA4 VAL 24 HA -0.03 0.28 1.13 -0.75 4.13 4.76 2k1fA4 VAL 24 HB -0.02 -0.02 0.16 -0.04 2.12 2.20 2k1fA4 VAL 24 HG13 -0.04 0.00 -0.14 -0.04 0.97 0.75 2k1fA4 VAL 24 HG23 -0.02 0.03 -0.09 -0.04 0.95 0.82 2k1fA4 VAL 25 H -0.04 0.74 0.36 -0.55 8.24 8.75 2k1fA4 VAL 25 HA 0.01 0.15 0.87 -0.75 4.13 4.41 2k1fA4 VAL 25 HB -0.01 -0.03 0.05 -0.04 2.12 2.08 2k1fA4 VAL 25 HG13 0.11 0.00 -0.07 -0.04 0.97 0.98 2k1fA4 VAL 25 HG23 0.05 0.00 -0.19 -0.04 0.95 0.77 2k1fA4 GLN 26 H 0.00 0.28 0.22 -0.55 8.47 8.43 2k1fA4 GLN 26 HA -0.36 0.19 1.01 -0.75 4.36 4.45 2k1fA4 GLN 26 HB2 -0.04 -0.01 0.07 -0.04 2.15 2.13 2k1fA4 GLN 26 HB3 -0.09 0.01 0.03 -0.04 2.02 1.93 2k1fA4 GLN 26 HG2 -0.11 -0.00 0.05 -0.04 2.40 2.29 2k1fA4 GLN 26 HG3 -0.09 -0.00 -0.47 -0.04 2.39 1.79 2k1fA4 GLN 26 HE21 -0.02 0.01 -0.13 -0.04 6.97 6.78 2k1fA4 GLN 26 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.58 2k1fA4 PHE 27 H -0.51 0.61 0.38 -0.55 8.34 8.27 2k1fA4 PHE 27 HA 0.01 0.08 0.54 -0.75 4.62 4.50 2k1fA4 PHE 27 HB2 0.09 0.01 0.12 -0.04 3.15 3.33 2k1fA4 PHE 27 HB3 0.13 0.11 0.02 -0.04 3.06 3.28 2k1fA4 PHE 27 HD2 -0.21 0.02 -0.34 -0.04 7.28 6.70 2k1fA4 PHE 27 HE2 -0.30 -0.01 -0.17 -0.04 7.38 6.86 2k1fA4 PHE 27 HZ -0.16 -0.01 -0.17 -0.04 7.32 6.94 2k1fA4 LYS 28 H 0.17 0.22 0.21 -0.55 8.42 8.46 2k1fA4 LYS 28 HA 0.06 0.21 1.03 -0.75 4.32 4.86 2k1fA4 LYS 28 HB2 -0.27 0.04 -0.10 -0.04 1.87 1.50 2k1fA4 LYS 28 HB3 -0.15 -0.02 -0.14 -0.04 1.79 1.44 2k1fA4 LYS 28 HG2 -0.07 -0.06 0.05 -0.04 1.46 1.33 2k1fA4 LYS 28 HG3 -0.17 0.02 -0.09 -0.04 1.46 1.18 2k1fA4 LYS 28 HD2 -1.31 -0.01 -0.10 -0.04 1.69 0.23 2k1fA4 LYS 28 HD3 -0.31 -0.00 -0.09 -0.04 1.68 1.24 2k1fA4 LYS 28 HE2 -0.07 -0.05 0.02 -0.04 2.99 2.86 2k1fA4 LYS 28 HE3 -0.11 0.01 0.03 -0.04 2.99 2.88 2k1fA4 ILE 29 H 0.04 0.75 0.38 -0.55 8.25 8.87 2k1fA4 ILE 29 HA 0.02 0.13 0.85 -0.75 4.18 4.43 2k1fA4 ILE 29 HB 0.06 -0.03 -0.10 -0.04 1.89 1.78 2k1fA4 ILE 29 HG12 -0.01 0.20 0.07 -0.04 1.49 1.71 2k1fA4 ILE 29 HG13 -0.01 -0.04 0.09 -0.04 1.21 1.21 2k1fA4 ILE 29 HG23 0.03 0.04 -0.14 -0.04 0.93 0.82 2k1fA4 ILE 29 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.73 2k1fA4 LYS 30 H 0.00 0.14 0.16 -0.55 8.42 8.16 2k1fA4 LYS 30 HA -0.02 0.21 0.85 -0.75 4.32 4.60 2k1fA4 LYS 30 HB2 -0.01 0.00 0.14 -0.04 1.87 1.96 2k1fA4 LYS 30 HB3 -0.09 -0.12 0.03 -0.04 1.79 1.57 2k1fA4 LYS 30 HG2 0.02 0.00 -0.02 -0.04 1.46 1.42 2k1fA4 LYS 30 HG3 -0.01 0.04 -0.16 -0.04 1.46 1.28 2k1fA4 LYS 30 HD2 0.07 -0.04 -0.17 -0.04 1.69 1.52 2k1fA4 LYS 30 HD3 0.03 0.00 -0.02 -0.04 1.68 1.66 2k1fA4 LYS 30 HE2 0.07 0.05 -0.06 -0.04 2.99 3.01 2k1fA4 LYS 30 HE3 0.08 0.04 -0.06 -0.04 2.99 3.00 2k1fA4 LYS 31 H -0.24 0.78 0.35 -0.55 8.42 8.75 2k1fA4 LYS 31 HA -0.06 0.09 0.40 -0.75 4.32 3.99 2k1fA4 LYS 31 HB2 -0.28 0.01 0.08 -0.04 1.87 1.64 2k1fA4 LYS 31 HB3 -0.05 -0.04 0.01 -0.04 1.79 1.67 2k1fA4 LYS 31 HG2 -0.03 0.00 -0.07 -0.04 1.46 1.32 2k1fA4 LYS 31 HG3 -0.05 -0.01 -0.15 -0.04 1.46 1.21 2k1fA4 LYS 31 HD2 -0.00 0.02 -0.14 -0.04 1.69 1.53 2k1fA4 LYS 31 HD3 -0.04 -0.04 -0.11 -0.04 1.68 1.45 2k1fA4 LYS 31 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 2k1fA4 LYS 31 HE3 0.01 0.04 -0.07 -0.04 2.99 2.92 2k1fA4 HIS 32 H -0.34 0.04 -0.23 -0.55 8.41 7.34 2k1fA4 HIS 32 HA 0.00 0.10 0.41 -0.75 4.63 4.39 2k1fA4 HIS 32 HB2 0.01 0.00 0.00 -0.04 3.26 3.23 2k1fA4 HIS 32 HB3 0.00 0.03 0.11 -0.04 3.20 3.30 2k1fA4 HIS 32 HD2 0.01 0.03 0.04 -0.04 6.97 7.00 2k1fA4 HIS 32 HE1 0.00 0.04 0.03 -0.04 7.75 7.77 2k1fA4 THR 33 H 0.01 0.21 -0.28 -0.55 8.28 7.67 2k1fA4 THR 33 HA 0.03 0.19 0.86 -0.75 4.39 4.72 2k1fA4 THR 33 HB 0.01 0.04 0.11 -0.04 4.32 4.43 2k1fA4 THR 33 HG23 0.04 -0.02 -0.10 -0.04 1.22 1.10 2k1fA4 PRO 34 HA -0.02 0.21 0.66 -0.51 4.44 4.78 2k1fA4 PRO 34 HB2 -0.02 0.04 -0.03 -0.04 2.28 2.22 2k1fA4 PRO 34 HB3 -0.02 0.12 -0.10 -0.04 2.02 1.98 2k1fA4 PRO 34 HG2 -0.01 -0.12 0.05 -0.04 2.03 1.91 2k1fA4 PRO 34 HG3 -0.01 0.07 0.07 -0.04 2.03 2.13 2k1fA4 PRO 34 HD2 0.00 0.05 0.24 -0.04 3.68 3.93 2k1fA4 PRO 34 HD3 0.00 0.20 0.16 -0.04 3.65 3.97 2k1fA4 LEU 35 H -0.05 0.50 0.18 -0.55 8.37 8.46 2k1fA4 LEU 35 HA -0.05 0.02 0.28 -0.75 4.35 3.84 2k1fA4 LEU 35 HB2 -0.08 0.10 0.22 -0.04 1.64 1.84 2k1fA4 LEU 35 HB3 -0.11 -0.07 0.02 -0.04 1.64 1.44 2k1fA4 LEU 35 HG -0.12 0.02 0.01 -0.04 1.64 1.51 2k1fA4 LEU 35 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.79 2k1fA4 LEU 35 HD23 -0.07 0.05 0.01 -0.04 0.89 0.84 2k1fA4 ARG 36 H -0.04 0.62 -0.04 -0.55 8.46 8.45 2k1fA4 ARG 36 HA -0.03 -0.03 0.36 -0.75 4.34 3.88 2k1fA4 ARG 36 HB2 -0.02 0.02 -0.06 -0.04 1.90 1.79 2k1fA4 ARG 36 HB3 -0.02 0.05 -0.04 -0.04 1.80 1.76 2k1fA4 ARG 36 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.60 2k1fA4 ARG 36 HG3 -0.01 0.01 -0.05 -0.04 1.67 1.58 2k1fA4 ARG 36 HD2 -0.01 0.04 -0.13 -0.04 3.22 3.08 2k1fA4 ARG 36 HD3 -0.01 -0.05 -0.15 -0.04 3.22 2.97 2k1fA4 LYS 37 H -0.03 0.36 -0.31 -0.55 8.42 7.89 2k1fA4 LYS 37 HA -0.02 0.05 0.36 -0.75 4.32 3.95 2k1fA4 LYS 37 HB2 -0.02 0.04 0.10 -0.04 1.87 1.96 2k1fA4 LYS 37 HB3 -0.02 0.02 0.05 -0.04 1.79 1.80 2k1fA4 LYS 37 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 2k1fA4 LYS 37 HG3 -0.01 0.00 0.01 -0.04 1.46 1.43 2k1fA4 LYS 37 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 2k1fA4 LYS 37 HD3 -0.02 0.00 -0.18 -0.04 1.68 1.44 2k1fA4 LYS 37 HE2 -0.02 -0.05 0.10 -0.04 2.99 2.98 2k1fA4 LYS 37 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2k1fA4 LEU 38 H -0.05 0.25 -0.10 -0.55 8.37 7.93 2k1fA4 LEU 38 HA -0.06 0.08 0.54 -0.75 4.35 4.16 2k1fA4 LEU 38 HB2 -0.08 -0.01 0.08 -0.04 1.64 1.59 2k1fA4 LEU 38 HB3 -0.11 0.05 0.08 -0.04 1.64 1.63 2k1fA4 LEU 38 HG -0.19 -0.01 0.01 -0.04 1.64 1.42 2k1fA4 LEU 38 HD13 -0.17 -0.00 -0.12 -0.04 0.93 0.60 2k1fA4 LEU 38 HD23 -0.80 -0.01 -0.27 -0.04 0.89 -0.24 2k1fA4 MET 39 H -0.07 0.65 -0.01 -0.55 8.47 8.48 2k1fA4 MET 39 HA -0.04 0.01 0.30 -0.75 4.52 4.04 2k1fA4 MET 39 HB2 -0.05 0.00 0.06 -0.04 2.15 2.12 2k1fA4 MET 39 HB3 -0.02 -0.02 -0.05 -0.04 2.03 1.90 2k1fA4 MET 39 HG2 -0.15 0.10 -0.04 -0.04 2.63 2.51 2k1fA4 MET 39 HG3 -0.17 -0.06 -0.13 -0.04 2.56 2.16 2k1fA4 MET 39 HE3 -0.69 0.00 -0.12 -0.04 2.10 1.25 2k1fA4 ASN 40 H -0.01 0.65 -0.07 -0.55 8.53 8.55 2k1fA4 ASN 40 HA 0.02 -0.01 0.47 -0.75 4.76 4.49 2k1fA4 ASN 40 HB2 0.00 0.01 0.13 -0.04 2.88 2.99 2k1fA4 ASN 40 HB3 -0.01 0.07 0.05 -0.04 2.79 2.87 2k1fA4 ASN 40 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.95 2k1fA4 ASN 40 HD22 0.00 0.01 0.01 -0.04 7.74 7.73 2k1fA4 ALA 41 H -0.02 0.37 -0.25 -0.55 8.40 7.95 2k1fA4 ALA 41 HA -0.04 0.03 0.47 -0.75 4.34 4.05 2k1fA4 ALA 41 HB3 -0.05 0.02 0.14 -0.04 1.41 1.48 2k1fA4 TYR 42 H 0.05 0.70 -0.05 -0.55 8.29 8.44 2k1fA4 TYR 42 HA -0.06 0.05 0.50 -0.75 4.56 4.29 2k1fA4 TYR 42 HB2 -0.22 0.15 0.07 -0.04 3.06 3.02 2k1fA4 TYR 42 HB3 -0.04 -0.01 -0.03 -0.04 2.98 2.85 2k1fA4 TYR 42 HD2 -0.24 -0.01 -0.05 -0.04 7.15 6.82 2k1fA4 TYR 42 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 2k1fA4 CYS 43 H 0.11 0.57 -0.10 -0.55 8.50 8.54 2k1fA4 CYS 43 HA 0.10 -0.08 0.43 -0.75 4.58 4.28 2k1fA4 CYS 43 HB2 0.05 0.05 0.21 -0.04 2.97 3.24 2k1fA4 CYS 43 HB3 0.05 0.18 0.00 -0.04 2.97 3.17 2k1fA4 ASP 44 H 0.01 0.65 0.01 -0.55 8.40 8.52 2k1fA4 ASP 44 HA 0.00 0.04 0.34 -0.75 4.63 4.26 2k1fA4 ASP 44 HB2 -0.01 0.09 0.10 -0.04 2.71 2.84 2k1fA4 ASP 44 HB3 -0.01 -0.03 0.08 -0.04 2.70 2.70 2k1fA4 ARG 45 H -0.05 0.33 -0.37 -0.55 8.46 7.81 2k1fA4 ARG 45 HA -0.06 0.07 0.73 -0.75 4.34 4.32 2k1fA4 ARG 45 HB2 -0.15 0.08 0.14 -0.04 1.90 1.93 2k1fA4 ARG 45 HB3 -0.24 -0.01 0.16 -0.04 1.80 1.66 2k1fA4 ARG 45 HG2 -0.10 -0.02 0.05 -0.04 1.67 1.57 2k1fA4 ARG 45 HG3 -0.19 -0.05 -0.01 -0.04 1.67 1.39 2k1fA4 ARG 45 HD2 -0.23 -0.04 -0.10 -0.04 3.22 2.80 2k1fA4 ARG 45 HD3 -0.09 0.03 -0.25 -0.04 3.22 2.87 2k1fA4 ALA 46 H -0.03 0.51 0.03 -0.55 8.40 8.36 2k1fA4 ALA 46 HA -0.00 0.05 0.52 -0.75 4.34 4.15 2k1fA4 ALA 46 HB3 0.08 -0.03 0.12 -0.04 1.41 1.54 2k1fA4 GLY 47 H 0.02 0.60 0.07 -0.55 8.43 8.58 2k1fA4 GLY 47 HA2 0.01 0.03 0.24 -0.51 4.01 3.78 2k1fA4 GLY 47 HA3 0.01 0.11 0.73 -0.51 4.01 4.34 2k1fA4 LEU 48 H 0.04 0.27 0.20 -0.55 8.37 8.33 2k1fA4 LEU 48 HA 0.02 0.17 0.76 -0.75 4.35 4.55 2k1fA4 LEU 48 HB2 0.03 -0.11 0.15 -0.04 1.64 1.67 2k1fA4 LEU 48 HB3 0.03 0.06 -0.07 -0.04 1.64 1.62 2k1fA4 LEU 48 HG 0.08 0.06 0.09 -0.04 1.64 1.83 2k1fA4 LEU 48 HD13 0.09 -0.02 -0.17 -0.04 0.93 0.79 2k1fA4 LEU 48 HD23 0.07 0.00 -0.06 -0.04 0.89 0.86 2k1fA4 SER 49 H 0.03 0.19 0.23 -0.55 8.46 8.36 2k1fA4 SER 49 HA 0.05 0.18 0.52 -0.75 4.49 4.48 2k1fA4 SER 49 HB2 0.03 -0.16 0.00 -0.04 3.95 3.78 2k1fA4 SER 49 HB3 0.03 -0.01 0.18 -0.04 3.93 4.08 2k1fA4 MET 50 H 0.05 0.20 0.14 -0.55 8.47 8.31 2k1fA4 MET 50 HA 0.06 0.34 0.47 -0.75 4.52 4.63 2k1fA4 MET 50 HB2 0.09 -0.04 0.11 -0.04 2.15 2.26 2k1fA4 MET 50 HB3 0.05 -0.01 0.07 -0.04 2.03 2.11 2k1fA4 MET 50 HG2 0.07 0.02 0.07 -0.04 2.63 2.75 2k1fA4 MET 50 HG3 0.12 0.23 0.18 -0.04 2.56 3.05 2k1fA4 MET 50 HE3 0.18 -0.01 0.00 -0.04 2.10 2.23 2k1fA4 GLN 51 H 0.03 -0.02 -0.33 -0.55 8.47 7.59 2k1fA4 GLN 51 HA 0.02 0.12 0.52 -0.75 4.36 4.27 2k1fA4 GLN 51 HB2 0.02 -0.06 -0.03 -0.04 2.15 2.03 2k1fA4 GLN 51 HB3 0.01 0.05 -0.07 -0.04 2.02 1.97 2k1fA4 GLN 51 HG2 0.02 -0.07 -0.01 -0.04 2.40 2.30 2k1fA4 GLN 51 HG3 0.01 0.03 -0.01 -0.04 2.39 2.38 2k1fA4 GLN 51 HE21 0.02 -0.05 -0.06 -0.04 6.97 6.83 2k1fA4 GLN 51 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 2k1fA4 VAL 52 H 0.01 0.15 -0.30 -0.55 8.24 7.56 2k1fA4 VAL 52 HA 0.00 0.19 0.74 -0.75 4.13 4.31 2k1fA4 VAL 52 HB -0.01 -0.04 -0.02 -0.04 2.12 2.00 2k1fA4 VAL 52 HG13 0.00 -0.00 -0.11 -0.04 0.97 0.82 2k1fA4 VAL 52 HG23 0.00 -0.01 0.12 -0.04 0.95 1.02 2k1fA4 VAL 53 H -0.01 0.31 0.17 -0.55 8.24 8.15 2k1fA4 VAL 53 HA -0.13 0.24 0.56 -0.75 4.13 4.04 2k1fA4 VAL 53 HB -0.05 -0.03 0.07 -0.04 2.12 2.07 2k1fA4 VAL 53 HG13 -0.62 -0.02 -0.22 -0.04 0.97 0.07 2k1fA4 VAL 53 HG23 -0.06 -0.02 -0.06 -0.04 0.95 0.77 2k1fA4 ARG 54 H -0.11 0.77 0.42 -0.55 8.46 8.99 2k1fA4 ARG 54 HA 0.01 0.07 0.91 -0.75 4.34 4.57 2k1fA4 ARG 54 HB2 0.05 0.07 0.14 -0.04 1.90 2.11 2k1fA4 ARG 54 HB3 0.04 -0.02 -0.04 -0.04 1.80 1.74 2k1fA4 ARG 54 HG2 0.03 -0.04 -0.04 -0.04 1.67 1.58 2k1fA4 ARG 54 HG3 0.04 -0.06 0.02 -0.04 1.67 1.64 2k1fA4 ARG 54 HD2 0.03 -0.00 -0.13 -0.04 3.22 3.08 2k1fA4 ARG 54 HD3 0.02 0.02 -0.72 -0.04 3.22 2.49 2k1fA4 PHE 55 H 0.24 0.13 0.16 -0.55 8.34 8.32 2k1fA4 PHE 55 HA 0.06 0.40 0.86 -0.75 4.62 5.19 2k1fA4 PHE 55 HB2 0.05 -0.05 0.03 -0.04 3.15 3.13 2k1fA4 PHE 55 HB3 0.07 -0.01 -0.10 -0.04 3.06 2.97 2k1fA4 PHE 55 HD2 0.05 0.03 -0.14 -0.04 7.28 7.18 2k1fA4 PHE 55 HE2 0.05 -0.01 -0.16 -0.04 7.38 7.22 2k1fA4 PHE 55 HZ 0.04 -0.01 -0.15 -0.04 7.32 7.16 2k1fA4 ARG 56 H 0.20 0.54 0.28 -0.55 8.46 8.93 2k1fA4 ARG 56 HA 0.16 0.11 0.52 -0.75 4.34 4.37 2k1fA4 ARG 56 HB2 0.07 -0.04 -0.07 -0.04 1.90 1.82 2k1fA4 ARG 56 HB3 0.06 -0.01 -0.35 -0.04 1.80 1.46 2k1fA4 ARG 56 HG2 0.06 -0.02 -0.25 -0.04 1.67 1.42 2k1fA4 ARG 56 HG3 0.06 0.01 -0.40 -0.04 1.67 1.29 2k1fA4 ARG 56 HD2 0.01 0.20 -0.15 -0.04 3.22 3.23 2k1fA4 ARG 56 HD3 -0.01 -0.03 -0.10 -0.04 3.22 3.04 2k1fA4 PHE 57 H 0.22 0.78 0.21 -0.55 8.34 9.00 2k1fA4 PHE 57 HA 0.03 0.07 0.79 -0.75 4.62 4.76 2k1fA4 PHE 57 HB2 0.02 -0.04 -0.02 -0.04 3.15 3.07 2k1fA4 PHE 57 HB3 0.02 0.09 0.07 -0.04 3.06 3.19 2k1fA4 PHE 57 HD2 0.00 -0.00 -0.05 -0.04 7.28 7.19 2k1fA4 PHE 57 HE2 -0.00 0.01 -0.05 -0.04 7.38 7.30 2k1fA4 PHE 57 HZ -0.00 0.04 -0.05 -0.04 7.32 7.27 2k1fA4 ASP 58 H -0.28 0.25 0.14 -0.55 8.40 7.96 2k1fA4 ASP 58 HA -0.24 0.08 0.39 -0.75 4.63 4.10 2k1fA4 ASP 58 HB2 -0.95 -0.05 -0.12 -0.04 2.71 1.55 2k1fA4 ASP 58 HB3 -0.39 0.09 -0.05 -0.04 2.70 2.31 2k1fA4 GLY 59 H -0.05 0.40 -0.72 -0.55 8.43 7.52 2k1fA4 GLY 59 HA2 -0.02 0.00 0.24 -0.51 4.01 3.72 2k1fA4 GLY 59 HA3 -0.03 0.07 0.43 -0.51 4.01 3.97 2k1fA4 GLN 60 H 0.03 0.31 0.22 -0.55 8.47 8.48 2k1fA4 GLN 60 HA 0.03 0.19 0.77 -0.75 4.36 4.60 2k1fA4 GLN 60 HB2 0.09 -0.00 0.12 -0.04 2.15 2.32 2k1fA4 GLN 60 HB3 0.06 0.10 0.14 -0.04 2.02 2.28 2k1fA4 GLN 60 HG2 0.02 -0.07 -0.15 -0.04 2.40 2.16 2k1fA4 GLN 60 HG3 0.03 -0.01 0.00 -0.04 2.39 2.38 2k1fA4 GLN 60 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 2k1fA4 GLN 60 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 2k1fA4 PRO 61 HA 0.10 0.13 0.82 -0.51 4.44 4.98 2k1fA4 PRO 61 HB2 0.05 0.04 0.05 -0.04 2.28 2.38 2k1fA4 PRO 61 HB3 0.06 0.08 0.17 -0.04 2.02 2.28 2k1fA4 PRO 61 HG2 0.04 -0.01 0.09 -0.04 2.03 2.12 2k1fA4 PRO 61 HG3 0.03 0.04 0.09 -0.04 2.03 2.16 2k1fA4 PRO 61 HD2 0.04 0.07 0.27 -0.04 3.68 4.02 2k1fA4 PRO 61 HD3 0.03 0.18 0.19 -0.04 3.65 4.01 2k1fA4 ILE 62 H 0.08 0.24 0.21 -0.55 8.25 8.23 2k1fA4 ILE 62 HA 0.01 0.17 0.77 -0.75 4.18 4.37 2k1fA4 ILE 62 HB 0.04 0.03 -0.09 -0.04 1.89 1.83 2k1fA4 ILE 62 HG12 -0.15 0.11 0.09 -0.04 1.49 1.50 2k1fA4 ILE 62 HG13 -0.16 0.00 0.11 -0.04 1.21 1.12 2k1fA4 ILE 62 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.75 2k1fA4 ILE 62 HD13 -0.65 -0.00 -0.03 -0.04 0.88 0.15 2k1fA4 ASN 63 H -0.06 0.15 0.16 -0.55 8.53 8.23 2k1fA4 ASN 63 HA -0.01 0.24 0.88 -0.75 4.76 5.11 2k1fA4 ASN 63 HB2 -0.03 0.03 0.08 -0.04 2.88 2.92 2k1fA4 ASN 63 HB3 -0.02 -0.18 0.16 -0.04 2.79 2.71 2k1fA4 ASN 63 HD21 -0.01 -0.01 -0.08 -0.04 7.03 6.89 2k1fA4 ASN 63 HD22 0.01 0.08 -0.12 -0.04 7.74 7.67 2k1fA4 GLU 64 H -0.02 0.17 0.19 -0.55 8.60 8.38 2k1fA4 GLU 64 HA -0.07 0.17 0.56 -0.75 4.29 4.20 2k1fA4 GLU 64 HB2 -0.04 -0.04 0.04 -0.04 2.09 2.00 2k1fA4 GLU 64 HB3 -0.03 0.09 0.02 -0.04 1.99 2.03 2k1fA4 GLU 64 HG2 -0.02 0.02 -0.14 -0.04 2.34 2.16 2k1fA4 GLU 64 HG3 -0.01 0.07 0.00 -0.04 2.34 2.36 2k1fA4 ASN 65 H -0.03 0.05 0.07 -0.55 8.53 8.07 2k1fA4 ASN 65 HA -0.02 0.10 0.51 -0.75 4.76 4.59 2k1fA4 ASN 65 HB2 -0.01 -0.00 0.11 -0.04 2.88 2.93 2k1fA4 ASN 65 HB3 -0.02 0.01 0.02 -0.04 2.79 2.76 2k1fA4 ASN 65 HD21 -0.01 -0.00 -0.06 -0.04 7.03 6.92 2k1fA4 ASN 65 HD22 -0.01 0.04 -0.00 -0.04 7.74 7.72 2k1fA4 ASP 66 H -0.05 0.00 -0.46 -0.55 8.40 7.34 2k1fA4 ASP 66 HA -0.04 0.06 0.31 -0.75 4.63 4.21 2k1fA4 ASP 66 HB2 -0.09 0.07 -0.00 -0.04 2.71 2.64 2k1fA4 ASP 66 HB3 -0.08 0.09 -0.06 -0.04 2.70 2.60 2k1fA4 THR 67 H -0.03 0.14 0.19 -0.55 8.28 8.04 2k1fA4 THR 67 HA -0.02 0.25 0.77 -0.75 4.39 4.64 2k1fA4 THR 67 HB 0.00 -0.02 -0.01 -0.04 4.32 4.25 2k1fA4 THR 67 HG23 0.00 0.05 -0.13 -0.04 1.22 1.10 2k1fA4 PRO 68 HA -0.05 0.05 0.26 -0.51 4.44 4.19 2k1fA4 PRO 68 HB2 -0.02 0.03 0.04 -0.04 2.28 2.29 2k1fA4 PRO 68 HB3 -0.04 0.02 0.06 -0.04 2.02 2.02 2k1fA4 PRO 68 HG2 -0.02 0.11 0.16 -0.04 2.03 2.24 2k1fA4 PRO 68 HG3 -0.02 0.06 0.07 -0.04 2.03 2.09 2k1fA4 PRO 68 HD2 -0.01 0.29 0.20 -0.04 3.68 4.12 2k1fA4 PRO 68 HD3 -0.03 0.14 0.23 -0.04 3.65 3.94 2k1fA4 THR 69 H 0.00 0.20 -0.32 -0.55 8.28 7.61 2k1fA4 THR 69 HA 0.02 0.08 0.49 -0.75 4.39 4.22 2k1fA4 THR 69 HB 0.03 0.03 0.01 -0.04 4.32 4.35 2k1fA4 THR 69 HG23 0.07 0.06 0.00 -0.04 1.22 1.31 2k1fA4 SER 70 H -0.01 0.30 -0.25 -0.55 8.46 7.95 2k1fA4 SER 70 HA -0.00 0.11 0.53 -0.75 4.49 4.38 2k1fA4 SER 70 HB2 -0.02 0.07 0.04 -0.04 3.95 3.99 2k1fA4 SER 70 HB3 -0.01 0.00 0.05 -0.04 3.93 3.93 2k1fA4 LEU 71 H -0.02 0.14 -0.28 -0.55 8.37 7.66 2k1fA4 LEU 71 HA -0.01 0.11 0.42 -0.75 4.35 4.12 2k1fA4 LEU 71 HB2 -0.08 -0.05 -0.01 -0.04 1.64 1.46 2k1fA4 LEU 71 HB3 -0.04 0.05 0.05 -0.04 1.64 1.65 2k1fA4 LEU 71 HG 0.02 0.05 -0.24 -0.04 1.64 1.42 2k1fA4 LEU 71 HD13 -0.02 0.00 -0.00 -0.04 0.93 0.87 2k1fA4 LEU 71 HD23 -0.26 -0.02 -0.07 -0.04 0.89 0.49 2k1fA4 GLU 72 H 0.00 0.18 -0.12 -0.55 8.60 8.12 2k1fA4 GLU 72 HA 0.01 0.02 0.29 -0.75 4.29 3.86 2k1fA4 GLU 72 HB2 0.02 0.17 0.25 -0.04 2.09 2.49 2k1fA4 GLU 72 HB3 0.02 -0.05 0.13 -0.04 1.99 2.05 2k1fA4 GLU 72 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 2k1fA4 GLU 72 HG3 0.01 0.05 -0.32 -0.04 2.34 2.04 2k1fA4 MET 73 H 0.01 0.17 0.08 -0.55 8.47 8.18 2k1fA4 MET 73 HA 0.05 0.16 0.82 -0.75 4.52 4.80 2k1fA4 MET 73 HB2 0.07 0.04 0.04 -0.04 2.15 2.26 2k1fA4 MET 73 HB3 0.05 -0.01 -0.07 -0.04 2.03 1.95 2k1fA4 MET 73 HG2 -0.00 0.01 0.09 -0.04 2.63 2.69 2k1fA4 MET 73 HG3 0.01 0.04 -0.16 -0.04 2.56 2.42 2k1fA4 MET 73 HE3 0.05 0.02 -0.02 -0.04 2.10 2.11 2k1fA4 GLU 74 H 0.04 0.13 0.09 -0.55 8.60 8.31 2k1fA4 GLU 74 HA 0.02 0.12 0.73 -0.75 4.29 4.40 2k1fA4 GLU 74 HB2 0.02 0.01 0.02 -0.04 2.09 2.11 2k1fA4 GLU 74 HB3 0.02 0.04 0.09 -0.04 1.99 2.10 2k1fA4 GLU 74 HG2 0.02 -0.00 0.03 -0.04 2.34 2.34 2k1fA4 GLU 74 HG3 0.02 0.02 -0.02 -0.04 2.34 2.32 2k1fA4 GLU 75 H 0.02 0.13 0.15 -0.55 8.60 8.35 2k1fA4 GLU 75 HA 0.02 0.06 0.74 -0.75 4.29 4.36 2k1fA4 GLU 75 HB2 0.03 -0.06 0.14 -0.04 2.09 2.15 2k1fA4 GLU 75 HB3 0.04 0.04 0.24 -0.04 1.99 2.27 2k1fA4 GLU 75 HG2 0.02 -0.02 0.18 -0.04 2.34 2.48 2k1fA4 GLU 75 HG3 0.02 0.05 0.11 -0.04 2.34 2.48 2k1fA4 GLY 76 H -0.00 0.63 0.32 -0.55 8.43 8.83 2k1fA4 GLY 76 HA2 -0.04 -0.06 0.08 -0.51 4.01 3.48 2k1fA4 GLY 76 HA3 -0.01 0.11 0.49 -0.51 4.01 4.09 2k1fA4 ASP 77 H 0.01 0.19 0.19 -0.55 8.40 8.23 2k1fA4 ASP 77 HA 0.02 0.14 0.52 -0.75 4.63 4.56 2k1fA4 ASP 77 HB2 0.10 0.10 0.10 -0.04 2.71 2.97 2k1fA4 ASP 77 HB3 0.07 -0.05 0.12 -0.04 2.70 2.81 2k1fA4 THR 78 H 0.01 0.12 0.11 -0.55 8.28 7.97 2k1fA4 THR 78 HA -0.02 0.28 0.89 -0.75 4.39 4.79 2k1fA4 THR 78 HB -0.02 0.03 0.08 -0.04 4.32 4.36 2k1fA4 THR 78 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.11 2k1fA4 ILE 79 H 0.02 0.55 0.17 -0.55 8.25 8.44 2k1fA4 ILE 79 HA 0.10 0.13 0.83 -0.75 4.18 4.48 2k1fA4 ILE 79 HB 0.15 -0.10 -0.04 -0.04 1.89 1.86 2k1fA4 ILE 79 HG12 0.33 0.08 -0.12 -0.04 1.49 1.74 2k1fA4 ILE 79 HG13 0.24 0.08 -0.11 -0.04 1.21 1.37 2k1fA4 ILE 79 HG23 0.11 0.03 -0.10 -0.04 0.93 0.92 2k1fA4 ILE 79 HD13 0.04 -0.03 -0.15 -0.04 0.88 0.70 2k1fA4 GLU 80 H 0.11 0.44 0.36 -0.55 8.60 8.96 2k1fA4 GLU 80 HA 0.04 0.20 0.87 -0.75 4.29 4.65 2k1fA4 GLU 80 HB2 0.06 0.08 0.04 -0.04 2.09 2.23 2k1fA4 GLU 80 HB3 0.04 0.00 0.04 -0.04 1.99 2.02 2k1fA4 GLU 80 HG2 0.06 0.08 0.11 -0.04 2.34 2.55 2k1fA4 GLU 80 HG3 0.08 -0.08 -0.05 -0.04 2.34 2.25 2k1fA4 VAL 81 H -0.00 0.80 0.28 -0.55 8.24 8.77 2k1fA4 VAL 81 HA -0.16 0.33 0.96 -0.75 4.13 4.50 2k1fA4 VAL 81 HB -0.10 -0.02 -0.22 -0.04 2.12 1.75 2k1fA4 VAL 81 HG13 -0.19 -0.03 -0.23 -0.04 0.97 0.48 2k1fA4 VAL 81 HG23 -0.45 -0.01 -0.30 -0.04 0.95 0.15 2k1fA4 TYR 82 H -0.00 0.78 0.38 -0.55 8.29 8.89 2k1fA4 TYR 82 HA -0.06 0.03 0.92 -0.75 4.56 4.70 2k1fA4 TYR 82 HB2 -0.04 0.01 0.04 -0.04 3.06 3.03 2k1fA4 TYR 82 HB3 -0.04 0.09 0.05 -0.04 2.98 3.03 2k1fA4 TYR 82 HD2 -0.02 0.08 -0.07 -0.04 7.15 7.09 2k1fA4 TYR 82 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.77 2k1fA4 GLN 83 H -0.38 0.06 0.10 -0.55 8.47 7.70 2k1fA4 GLN 83 HA -0.06 0.28 0.70 -0.75 4.36 4.52 2k1fA4 GLN 83 HB2 -0.07 -0.07 0.16 -0.04 2.15 2.13 2k1fA4 GLN 83 HB3 -0.12 -0.06 -0.01 -0.04 2.02 1.79 2k1fA4 GLN 83 HG2 -0.28 -0.09 0.09 -0.04 2.40 2.08 2k1fA4 GLN 83 HG3 -0.14 0.30 0.10 -0.04 2.39 2.60 2k1fA4 GLN 83 HE21 -0.15 0.03 0.00 -0.04 6.97 6.82 2k1fA4 GLN 83 HE22 -0.08 -0.00 0.01 -0.04 7.69 7.58 2k1fA4 GLN 84 H -0.04 0.05 0.13 -0.55 8.47 8.07 2k1fA4 GLN 84 HA 0.03 0.26 0.84 -0.75 4.36 4.73 2k1fA4 GLN 84 HB2 0.01 -0.06 0.19 -0.04 2.15 2.25 2k1fA4 GLN 84 HB3 0.01 0.09 0.07 -0.04 2.02 2.15 2k1fA4 GLN 84 HG2 -0.01 -0.07 -0.00 -0.04 2.40 2.27 2k1fA4 GLN 84 HG3 -0.01 0.06 -0.20 -0.04 2.39 2.20 2k1fA4 GLN 84 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.87 2k1fA4 GLN 84 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.63 2k1fA4 GLN 85 H 0.02 0.16 0.12 -0.55 8.47 8.22 2k1fA4 GLN 85 HA 0.02 0.09 0.46 -0.75 4.36 4.18 2k1fA4 GLN 85 HB2 0.01 -0.01 0.15 -0.04 2.15 2.26 2k1fA4 GLN 85 HB3 0.02 0.04 -0.05 -0.04 2.02 1.99 2k1fA4 GLN 85 HG2 0.04 0.04 -0.03 -0.04 2.40 2.41 2k1fA4 GLN 85 HG3 0.04 -0.02 -0.04 -0.04 2.39 2.33 2k1fA4 GLN 85 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2k1fA4 GLN 85 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 2k1fA4 THR 86 H -0.01 0.20 0.14 -0.55 8.28 8.07 2k1fA4 THR 86 HA -0.01 0.09 0.56 -0.75 4.39 4.28 2k1fA4 THR 86 HB -0.01 0.02 0.10 -0.04 4.32 4.39 2k1fA4 THR 86 HG23 -0.03 0.02 0.00 -0.04 1.22 1.17 2k1fA4 GLY 87 H -0.00 0.39 0.04 -0.55 8.43 8.31 2k1fA4 GLY 87 HA2 -0.00 0.09 0.45 -0.51 4.01 4.03 2k1fA4 GLY 87 HA3 0.00 0.00 0.30 -0.51 4.01 3.81 2k1fA4 GLY 88 H -0.00 0.35 0.01 -0.55 8.43 8.24 2k1fA4 GLY 88 HA2 0.00 0.09 0.13 -0.51 4.01 3.72 2k1fA4 GLY 88 HA3 0.00 0.13 0.33 -0.51 4.01 3.96