============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 8 0.900 -24.925 23.931 16.709 -99.200 -91.000 TRP 16 1.040 -24.224 29.486 6.927 -99.200 -91.000 TRP6 16 1.020 -21.875 29.451 6.677 -99.200 -91.000 PHE 29 1.000 -22.406 17.442 7.834 -99.200 -91.000 TYR 48 0.840 -16.874 15.937 15.156 -99.200 -91.000 TYR 62 0.840 -15.844 11.013 9.589 -99.200 -91.000 HIS 63 0.900 -16.993 7.746 17.287 -99.200 -91.000 HIS 68 0.900 -20.899 16.299 19.208 -99.200 -91.000 HIS 71 0.900 -13.061 25.656 10.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bwfB1 LEU -1 HA -0.01 -0.06 0.22 -0.75 4.35 3.75 2bwfB1 LEU -1 HB2 -0.01 0.01 0.05 -0.04 1.64 1.65 2bwfB1 LEU -1 HB3 -0.02 -0.07 0.05 -0.04 1.64 1.57 2bwfB1 LEU -1 HG -0.01 0.08 -0.21 -0.04 1.64 1.46 2bwfB1 LEU -1 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.89 2bwfB1 LEU -1 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.80 2bwfB1 ASP 0 H -0.01 0.14 0.09 -0.55 8.40 8.07 2bwfB1 ASP 0 HA -0.01 0.05 0.78 -0.75 4.63 4.69 2bwfB1 ASP 0 HB2 -0.00 0.04 0.01 -0.04 2.71 2.72 2bwfB1 ASP 0 HB3 -0.00 -0.03 0.04 -0.04 2.70 2.67 2bwfB1 MET 1 H -0.01 0.02 -0.03 -0.55 8.47 7.89 2bwfB1 MET 1 HA -0.01 -0.00 -0.16 -0.75 4.52 3.59 2bwfB1 MET 1 HB2 -0.00 0.19 -0.11 -0.04 2.15 2.18 2bwfB1 MET 1 HB3 0.00 0.02 0.02 -0.04 2.03 2.04 2bwfB1 MET 1 HG2 -0.00 -0.15 -0.41 -0.04 2.63 2.03 2bwfB1 MET 1 HG3 0.00 0.05 -0.12 -0.04 2.56 2.45 2bwfB1 MET 1 HE3 0.00 -0.02 0.01 -0.04 2.10 2.06 2bwfB1 SER 2 H -0.03 0.00 -0.45 -0.55 8.46 7.44 2bwfB1 SER 2 HA -0.02 0.18 0.20 -0.75 4.49 4.09 2bwfB1 SER 2 HB2 -0.03 -0.01 0.02 -0.04 3.95 3.89 2bwfB1 SER 2 HB3 -0.02 0.06 -0.20 -0.04 3.93 3.73 2bwfB1 LEU 3 H -0.05 0.48 -0.06 -0.55 8.37 8.19 2bwfB1 LEU 3 HA -0.07 0.10 0.90 -0.75 4.35 4.52 2bwfB1 LEU 3 HB2 -0.12 -0.01 -0.03 -0.04 1.64 1.44 2bwfB1 LEU 3 HB3 -0.13 0.03 -0.30 -0.04 1.64 1.20 2bwfB1 LEU 3 HG -0.09 -0.07 -0.11 -0.04 1.64 1.33 2bwfB1 LEU 3 HD13 -0.15 0.01 -0.25 -0.04 0.93 0.50 2bwfB1 LEU 3 HD23 -0.09 0.01 -0.14 -0.04 0.89 0.63 2bwfB1 ASN 4 H -0.06 0.14 0.13 -0.55 8.53 8.19 2bwfB1 ASN 4 HA -0.04 0.33 0.88 -0.75 4.76 5.18 2bwfB1 ASN 4 HB2 -0.02 0.04 0.06 -0.04 2.88 2.92 2bwfB1 ASN 4 HB3 -0.05 -0.09 0.23 -0.04 2.79 2.83 2bwfB1 ASN 4 HD21 0.05 -0.04 -0.09 -0.04 7.03 6.91 2bwfB1 ASN 4 HD22 0.01 0.11 -0.02 -0.04 7.74 7.80 2bwfB1 ILE 5 H -0.04 0.61 0.25 -0.55 8.25 8.53 2bwfB1 ILE 5 HA -0.17 0.30 0.91 -0.75 4.18 4.46 2bwfB1 ILE 5 HB 0.12 -0.08 -0.07 -0.04 1.89 1.82 2bwfB1 ILE 5 HG12 -0.13 0.10 -0.36 -0.04 1.49 1.05 2bwfB1 ILE 5 HG13 -0.11 -0.04 -0.62 -0.04 1.21 0.39 2bwfB1 ILE 5 HG23 0.14 0.03 -0.30 -0.04 0.93 0.76 2bwfB1 ILE 5 HD13 -0.41 -0.02 -0.26 -0.04 0.88 0.15 2bwfB1 HIS 6 H -0.15 0.65 0.29 -0.55 8.41 8.67 2bwfB1 HIS 6 HA 0.13 0.21 0.87 -0.75 4.63 5.08 2bwfB1 HIS 6 HB2 0.10 -0.08 0.10 -0.04 3.26 3.33 2bwfB1 HIS 6 HB3 0.07 0.04 0.05 -0.04 3.20 3.32 2bwfB1 HIS 6 HD2 0.06 0.01 -0.10 -0.04 6.97 6.90 2bwfB1 HIS 6 HE1 0.06 0.04 0.06 -0.04 7.75 7.87 2bwfB1 ILE 7 H 0.28 0.72 0.31 -0.55 8.25 9.02 2bwfB1 ILE 7 HA 0.23 0.25 0.96 -0.75 4.18 4.86 2bwfB1 ILE 7 HB 0.47 -0.09 0.04 -0.04 1.89 2.27 2bwfB1 ILE 7 HG12 0.21 0.05 -0.27 -0.04 1.49 1.44 2bwfB1 ILE 7 HG13 0.07 -0.02 -0.19 -0.04 1.21 1.03 2bwfB1 ILE 7 HG23 0.19 0.00 -0.15 -0.04 0.93 0.93 2bwfB1 ILE 7 HD13 0.15 0.02 -0.30 -0.04 0.88 0.70 2bwfB1 LYS 8 H 0.23 0.55 0.40 -0.55 8.42 9.04 2bwfB1 LYS 8 HA 0.03 0.34 1.10 -0.75 4.32 5.03 2bwfB1 LYS 8 HB2 0.07 -0.06 0.04 -0.04 1.87 1.89 2bwfB1 LYS 8 HB3 -0.00 0.03 -0.03 -0.04 1.79 1.75 2bwfB1 LYS 8 HG2 -0.02 0.10 -0.05 -0.04 1.46 1.45 2bwfB1 LYS 8 HG3 0.09 -0.09 -0.37 -0.04 1.46 1.05 2bwfB1 LYS 8 HD2 -0.01 -0.05 -0.09 -0.04 1.69 1.50 2bwfB1 LYS 8 HD3 -0.04 0.03 -0.07 -0.04 1.68 1.56 2bwfB1 LYS 8 HE2 -0.05 0.02 -0.07 -0.04 2.99 2.85 2bwfB1 LYS 8 HE3 0.06 -0.03 -0.11 -0.04 2.99 2.87 2bwfB1 SER 9 H -0.01 0.66 0.12 -0.55 8.46 8.69 2bwfB1 SER 9 HA 0.27 0.03 0.43 -0.75 4.49 4.46 2bwfB1 SER 9 HB2 0.32 0.04 -0.01 -0.04 3.95 4.25 2bwfB1 SER 9 HB3 0.32 -0.09 0.07 -0.04 3.93 4.18 2bwfB1 GLY 10 H 0.11 0.13 0.11 -0.55 8.43 8.24 2bwfB1 GLY 10 HA2 0.03 0.04 0.37 -0.51 4.01 3.93 2bwfB1 GLY 10 HA3 0.03 0.00 0.40 -0.51 4.01 3.93 2bwfB1 GLN 11 H -0.03 0.11 0.26 -0.55 8.47 8.27 2bwfB1 GLN 11 HA -0.07 0.10 0.53 -0.75 4.36 4.17 2bwfB1 GLN 11 HB2 -0.05 0.01 0.09 -0.04 2.15 2.15 2bwfB1 GLN 11 HB3 -0.07 0.01 0.12 -0.04 2.02 2.04 2bwfB1 GLN 11 HG2 -0.03 0.02 0.04 -0.04 2.40 2.39 2bwfB1 GLN 11 HG3 -0.02 -0.07 0.08 -0.04 2.39 2.34 2bwfB1 GLN 11 HE21 -0.02 -0.00 0.02 -0.04 6.97 6.93 2bwfB1 GLN 11 HE22 -0.03 0.01 0.03 -0.04 7.69 7.66 2bwfB1 ASP 12 H -0.15 0.46 -0.07 -0.55 8.40 8.09 2bwfB1 ASP 12 HA -0.41 0.11 0.54 -0.75 4.63 4.12 2bwfB1 ASP 12 HB2 -0.48 0.11 0.12 -0.04 2.71 2.42 2bwfB1 ASP 12 HB3 -1.68 0.03 -0.04 -0.04 2.70 0.97 2bwfB1 LYS 13 H -0.73 0.27 0.24 -0.55 8.42 7.65 2bwfB1 LYS 13 HA -0.33 0.32 0.91 -0.75 4.32 4.47 2bwfB1 LYS 13 HB2 -0.18 0.02 -0.09 -0.04 1.87 1.58 2bwfB1 LYS 13 HB3 -0.21 -0.05 0.08 -0.04 1.79 1.57 2bwfB1 LYS 13 HG2 -0.06 -0.07 -0.10 -0.04 1.46 1.19 2bwfB1 LYS 13 HG3 0.01 0.18 0.11 -0.04 1.46 1.72 2bwfB1 LYS 13 HD2 0.02 -0.03 -0.12 -0.04 1.69 1.52 2bwfB1 LYS 13 HD3 -0.08 -0.01 -0.06 -0.04 1.68 1.49 2bwfB1 LYS 13 HE2 -0.17 -0.01 -0.06 -0.04 2.99 2.72 2bwfB1 LYS 13 HE3 -0.25 -0.02 -0.05 -0.04 2.99 2.63 2bwfB1 TRP 14 H 0.19 0.67 0.39 -0.55 7.97 8.68 2bwfB1 TRP 14 HA 0.04 0.17 0.74 -0.75 4.62 4.82 2bwfB1 TRP 14 HB2 0.03 -0.06 -0.00 -0.04 3.23 3.16 2bwfB1 TRP 14 HB3 0.03 0.03 0.12 -0.04 3.23 3.37 2bwfB1 TRP 14 HD1 0.01 0.07 0.03 -0.04 7.22 7.30 2bwfB1 TRP 14 HE1 0.01 0.02 -0.00 -0.04 10.20 10.18 2bwfB1 TRP 14 HE3 0.02 0.02 -0.23 -0.04 7.59 7.36 2bwfB1 TRP 14 HZ2 0.00 0.02 -0.05 -0.04 7.44 7.38 2bwfB1 TRP 14 HZ3 0.02 -0.01 -0.29 -0.04 7.13 6.81 2bwfB1 TRP 14 HH2 0.01 -0.00 -0.09 -0.04 7.19 7.07 2bwfB1 GLU 15 H 0.27 0.28 0.22 -0.55 8.60 8.83 2bwfB1 GLU 15 HA 0.19 0.25 0.95 -0.75 4.29 4.93 2bwfB1 GLU 15 HB2 0.13 -0.02 0.07 -0.04 2.09 2.23 2bwfB1 GLU 15 HB3 0.11 0.04 -0.07 -0.04 1.99 2.03 2bwfB1 GLU 15 HG2 0.29 0.07 -0.13 -0.04 2.34 2.53 2bwfB1 GLU 15 HG3 0.15 -0.03 -0.21 -0.04 2.34 2.21 2bwfB1 VAL 16 H 0.12 0.62 0.30 -0.55 8.24 8.73 2bwfB1 VAL 16 HA 0.08 0.20 0.69 -0.75 4.13 4.34 2bwfB1 VAL 16 HB 0.11 -0.06 0.02 -0.04 2.12 2.15 2bwfB1 VAL 16 HG13 0.06 0.01 -0.34 -0.04 0.97 0.66 2bwfB1 VAL 16 HG23 0.29 0.01 -0.16 -0.04 0.95 1.05 2bwfB1 ASN 17 H 0.05 0.24 0.10 -0.55 8.53 8.37 2bwfB1 ASN 17 HA -0.00 0.42 0.88 -0.75 4.76 5.30 2bwfB1 ASN 17 HB2 0.02 -0.05 0.12 -0.04 2.88 2.93 2bwfB1 ASN 17 HB3 0.00 0.17 -0.01 -0.04 2.79 2.91 2bwfB1 ASN 17 HD21 0.04 0.03 -0.22 -0.04 7.03 6.84 2bwfB1 ASN 17 HD22 0.04 -0.02 -0.15 -0.04 7.74 7.57 2bwfB1 VAL 18 H -0.04 0.65 0.18 -0.55 8.24 8.48 2bwfB1 VAL 18 HA -0.01 0.13 0.89 -0.75 4.13 4.39 2bwfB1 VAL 18 HB -0.04 -0.04 0.06 -0.04 2.12 2.06 2bwfB1 VAL 18 HG13 0.12 -0.01 -0.25 -0.04 0.97 0.80 2bwfB1 VAL 18 HG23 -0.24 0.03 -0.22 -0.04 0.95 0.48 2bwfB1 ALA 19 H -0.03 0.15 0.20 -0.55 8.40 8.17 2bwfB1 ALA 19 HA -0.05 0.13 0.73 -0.75 4.34 4.40 2bwfB1 ALA 19 HB3 -0.03 0.01 0.18 -0.04 1.41 1.53 2bwfB1 PRO 20 HA -0.10 0.10 0.45 -0.51 4.44 4.38 2bwfB1 PRO 20 HB2 -0.04 0.05 0.04 -0.04 2.28 2.29 2bwfB1 PRO 20 HB3 -0.06 0.08 0.10 -0.04 2.02 2.10 2bwfB1 PRO 20 HG2 -0.04 0.11 0.08 -0.04 2.03 2.13 2bwfB1 PRO 20 HG3 -0.06 0.08 0.05 -0.04 2.03 2.05 2bwfB1 PRO 20 HD2 -0.04 0.21 0.24 -0.04 3.68 4.05 2bwfB1 PRO 20 HD3 -0.05 0.10 0.21 -0.04 3.65 3.87 2bwfB1 GLU 21 H -0.04 0.13 -0.25 -0.55 8.60 7.90 2bwfB1 GLU 21 HA -0.03 0.09 0.42 -0.75 4.29 4.01 2bwfB1 GLU 21 HB2 -0.02 0.00 -0.01 -0.04 2.09 2.02 2bwfB1 GLU 21 HB3 -0.02 0.02 0.08 -0.04 1.99 2.04 2bwfB1 GLU 21 HG2 -0.02 0.04 0.01 -0.04 2.34 2.34 2bwfB1 GLU 21 HG3 -0.02 -0.01 -0.04 -0.04 2.34 2.23 2bwfB1 SER 22 H -0.04 0.33 -0.45 -0.55 8.46 7.75 2bwfB1 SER 22 HA -0.01 0.00 0.49 -0.75 4.49 4.22 2bwfB1 SER 22 HB2 -0.06 0.08 0.03 -0.04 3.95 3.96 2bwfB1 SER 22 HB3 0.01 0.02 -0.00 -0.04 3.93 3.92 2bwfB1 THR 23 H 0.02 0.05 0.20 -0.55 8.28 8.00 2bwfB1 THR 23 HA 0.03 0.30 0.70 -0.75 4.39 4.66 2bwfB1 THR 23 HB 0.04 0.28 0.21 -0.04 4.32 4.81 2bwfB1 THR 23 HG23 0.01 0.02 0.06 -0.04 1.22 1.27 2bwfB1 VAL 24 H 0.09 0.72 0.16 -0.55 8.24 8.67 2bwfB1 VAL 24 HA 0.25 0.01 0.34 -0.75 4.13 3.97 2bwfB1 VAL 24 HB 0.11 0.13 -0.17 -0.04 2.12 2.15 2bwfB1 VAL 24 HG13 0.08 -0.02 -0.40 -0.04 0.97 0.59 2bwfB1 VAL 24 HG23 0.19 0.01 -0.20 -0.04 0.95 0.90 2bwfB1 LEU 25 H 0.06 0.53 -0.03 -0.55 8.37 8.38 2bwfB1 LEU 25 HA 0.02 0.09 0.41 -0.75 4.35 4.11 2bwfB1 LEU 25 HB2 0.02 0.01 0.07 -0.04 1.64 1.70 2bwfB1 LEU 25 HB3 0.02 -0.03 0.05 -0.04 1.64 1.64 2bwfB1 LEU 25 HG 0.00 -0.01 -0.16 -0.04 1.64 1.44 2bwfB1 LEU 25 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 2bwfB1 LEU 25 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 2bwfB1 GLN 26 H 0.05 0.10 -0.25 -0.55 8.47 7.82 2bwfB1 GLN 26 HA 0.03 0.06 0.47 -0.75 4.36 4.16 2bwfB1 GLN 26 HB2 0.05 0.06 0.15 -0.04 2.15 2.36 2bwfB1 GLN 26 HB3 0.04 0.01 0.06 -0.04 2.02 2.09 2bwfB1 GLN 26 HG2 0.02 0.05 0.05 -0.04 2.40 2.48 2bwfB1 GLN 26 HG3 0.02 -0.05 0.04 -0.04 2.39 2.36 2bwfB1 GLN 26 HE21 0.01 0.05 0.04 -0.04 6.97 7.02 2bwfB1 GLN 26 HE22 0.01 0.03 0.03 -0.04 7.69 7.71 2bwfB1 PHE 27 H 0.20 0.56 -0.24 -0.55 8.34 8.31 2bwfB1 PHE 27 HA -0.02 -0.02 0.44 -0.75 4.62 4.27 2bwfB1 PHE 27 HB2 -0.02 0.02 -0.03 -0.04 3.15 3.08 2bwfB1 PHE 27 HB3 -0.02 0.17 0.13 -0.04 3.06 3.30 2bwfB1 PHE 27 HD2 -0.03 -0.03 -0.08 -0.04 7.28 7.09 2bwfB1 PHE 27 HE2 -0.03 0.00 -0.18 -0.04 7.38 7.13 2bwfB1 PHE 27 HZ -0.01 0.03 -0.21 -0.04 7.32 7.09 2bwfB1 LYS 28 H 0.01 0.62 -0.14 -0.55 8.42 8.35 2bwfB1 LYS 28 HA -0.27 0.01 0.36 -0.75 4.32 3.66 2bwfB1 LYS 28 HB2 -0.05 0.11 0.17 -0.04 1.87 2.05 2bwfB1 LYS 28 HB3 -0.10 -0.04 0.03 -0.04 1.79 1.64 2bwfB1 LYS 28 HG2 -0.18 -0.04 -0.05 -0.04 1.46 1.15 2bwfB1 LYS 28 HG3 -0.09 0.12 -0.01 -0.04 1.46 1.44 2bwfB1 LYS 28 HD2 -0.03 -0.11 -0.06 -0.04 1.69 1.44 2bwfB1 LYS 28 HD3 -0.07 0.16 0.03 -0.04 1.68 1.76 2bwfB1 LYS 28 HE2 -0.08 -0.01 -0.15 -0.04 2.99 2.71 2bwfB1 LYS 28 HE3 -0.04 -0.08 -0.13 -0.04 2.99 2.70 2bwfB1 GLU 29 H -0.02 0.48 -0.16 -0.55 8.60 8.36 2bwfB1 GLU 29 HA -0.05 -0.00 0.57 -0.75 4.29 4.06 2bwfB1 GLU 29 HB2 0.00 0.12 0.17 -0.04 2.09 2.34 2bwfB1 GLU 29 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 2bwfB1 GLU 29 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.27 2bwfB1 GLU 29 HG3 -0.01 0.19 0.05 -0.04 2.34 2.53 2bwfB1 ALA 30 H 0.01 0.51 -0.15 -0.55 8.40 8.23 2bwfB1 ALA 30 HA -0.00 0.03 0.52 -0.75 4.34 4.12 2bwfB1 ALA 30 HB3 0.07 0.02 0.10 -0.04 1.41 1.57 2bwfB1 ILE 31 H -0.13 0.52 -0.14 -0.55 8.25 7.95 2bwfB1 ILE 31 HA -0.14 0.02 0.39 -0.75 4.18 3.69 2bwfB1 ILE 31 HB -0.26 0.11 0.12 -0.04 1.89 1.82 2bwfB1 ILE 31 HG12 -0.22 -0.04 -0.11 -0.04 1.49 1.07 2bwfB1 ILE 31 HG13 -0.37 0.14 -0.05 -0.04 1.21 0.88 2bwfB1 ILE 31 HG23 -0.30 -0.01 -0.19 -0.04 0.93 0.38 2bwfB1 ILE 31 HD13 -0.72 -0.02 -0.20 -0.04 0.88 -0.10 2bwfB1 ASN 32 H -0.14 0.67 -0.11 -0.55 8.53 8.40 2bwfB1 ASN 32 HA -0.18 -0.02 0.36 -0.75 4.76 4.16 2bwfB1 ASN 32 HB2 -0.11 0.05 0.09 -0.04 2.88 2.87 2bwfB1 ASN 32 HB3 -0.08 0.11 0.19 -0.04 2.79 2.97 2bwfB1 ASN 32 HD21 -0.07 -0.00 -0.27 -0.04 7.03 6.65 2bwfB1 ASN 32 HD22 -0.10 0.39 -0.67 -0.04 7.74 7.32 2bwfB1 LYS 33 H -0.07 0.45 -0.26 -0.55 8.42 7.98 2bwfB1 LYS 33 HA -0.05 0.02 0.49 -0.75 4.32 4.02 2bwfB1 LYS 33 HB2 -0.03 0.11 0.18 -0.04 1.87 2.09 2bwfB1 LYS 33 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 2bwfB1 LYS 33 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.38 2bwfB1 LYS 33 HG3 -0.03 0.13 0.07 -0.04 1.46 1.59 2bwfB1 LYS 33 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2bwfB1 LYS 33 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2bwfB1 LYS 33 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.89 2bwfB1 LYS 33 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2bwfB1 ALA 34 H -0.11 0.36 -0.25 -0.55 8.40 7.86 2bwfB1 ALA 34 HA -0.02 0.06 0.61 -0.75 4.34 4.23 2bwfB1 ALA 34 HB3 -0.03 -0.01 0.13 -0.04 1.41 1.46 2bwfB1 ASN 35 H -0.30 0.30 -0.04 -0.55 8.53 7.95 2bwfB1 ASN 35 HA -0.27 0.23 0.97 -0.75 4.76 4.94 2bwfB1 ASN 35 HB2 -1.23 -0.02 0.06 -0.04 2.88 1.65 2bwfB1 ASN 35 HB3 -2.22 -0.01 -0.21 -0.04 2.79 0.31 2bwfB1 ASN 35 HD21 -0.81 -0.03 -0.16 -0.04 7.03 5.99 2bwfB1 ASN 35 HD22 -2.82 -0.01 -0.14 -0.04 7.74 4.73 2bwfB1 GLY 36 H -0.18 0.54 0.08 -0.55 8.43 8.32 2bwfB1 GLY 36 HA2 -0.10 0.07 0.30 -0.51 4.01 3.78 2bwfB1 GLY 36 HA3 -0.09 0.04 0.38 -0.51 4.01 3.84 2bwfB1 ILE 37 H -0.26 0.03 -0.46 -0.55 8.25 7.01 2bwfB1 ILE 37 HA -0.11 0.12 0.50 -0.75 4.18 3.94 2bwfB1 ILE 37 HB -0.24 -0.07 -0.07 -0.04 1.89 1.47 2bwfB1 ILE 37 HG12 -0.32 0.04 -0.16 -0.04 1.49 1.01 2bwfB1 ILE 37 HG13 -0.23 -0.02 -0.12 -0.04 1.21 0.79 2bwfB1 ILE 37 HG23 -0.10 0.03 -0.22 -0.04 0.93 0.60 2bwfB1 ILE 37 HD13 -0.06 0.01 -0.10 -0.04 0.88 0.69 2bwfB1 PRO 38 HA -0.07 0.02 0.41 -0.51 4.44 4.29 2bwfB1 PRO 38 HB2 -0.05 -0.10 0.03 -0.04 2.28 2.13 2bwfB1 PRO 38 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 2bwfB1 PRO 38 HG2 -0.04 0.02 0.08 -0.04 2.03 2.06 2bwfB1 PRO 38 HG3 -0.04 0.10 0.10 -0.04 2.03 2.14 2bwfB1 PRO 38 HD2 -0.06 0.04 0.18 -0.04 3.68 3.80 2bwfB1 PRO 38 HD3 -0.06 0.37 0.34 -0.04 3.65 4.26 2bwfB1 VAL 39 H -0.06 0.14 0.15 -0.55 8.24 7.92 2bwfB1 VAL 39 HA -0.08 0.13 0.36 -0.75 4.13 3.78 2bwfB1 VAL 39 HB -0.04 -0.05 0.12 -0.04 2.12 2.10 2bwfB1 VAL 39 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.76 2bwfB1 VAL 39 HG23 -0.06 0.03 -0.06 -0.04 0.95 0.82 2bwfB1 ALA 40 H -0.04 0.06 -0.21 -0.55 8.40 7.67 2bwfB1 ALA 40 HA -0.03 0.09 0.25 -0.75 4.34 3.89 2bwfB1 ALA 40 HB3 -0.02 0.00 0.03 -0.04 1.41 1.38 2bwfB1 ASN 41 H -0.05 0.25 -0.54 -0.55 8.53 7.64 2bwfB1 ASN 41 HA -0.03 0.11 0.69 -0.75 4.76 4.77 2bwfB1 ASN 41 HB2 -0.05 0.16 -0.03 -0.04 2.88 2.91 2bwfB1 ASN 41 HB3 -0.04 -0.03 0.05 -0.04 2.79 2.72 2bwfB1 ASN 41 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.93 2bwfB1 ASN 41 HD22 -0.04 0.04 0.01 -0.04 7.74 7.71 2bwfB1 GLN 42 H -0.07 0.36 -0.22 -0.55 8.47 8.00 2bwfB1 GLN 42 HA -0.08 0.09 0.49 -0.75 4.36 4.11 2bwfB1 GLN 42 HB2 -0.10 0.06 0.10 -0.04 2.15 2.17 2bwfB1 GLN 42 HB3 -0.12 -0.07 -0.13 -0.04 2.02 1.66 2bwfB1 GLN 42 HG2 -0.14 -0.03 -0.15 -0.04 2.40 2.03 2bwfB1 GLN 42 HG3 -0.11 0.21 -0.17 -0.04 2.39 2.28 2bwfB1 GLN 42 HE21 -0.17 0.05 0.00 -0.04 6.97 6.81 2bwfB1 GLN 42 HE22 -0.15 0.34 -0.32 -0.04 7.69 7.52 2bwfB1 ARG 43 H -0.06 0.51 0.31 -0.55 8.46 8.66 2bwfB1 ARG 43 HA -0.05 0.11 0.71 -0.75 4.34 4.36 2bwfB1 ARG 43 HB2 -0.04 0.03 -0.02 -0.04 1.90 1.83 2bwfB1 ARG 43 HB3 -0.06 0.03 -0.01 -0.04 1.80 1.72 2bwfB1 ARG 43 HG2 -0.04 -0.01 -0.33 -0.04 1.67 1.25 2bwfB1 ARG 43 HG3 -0.03 0.01 -0.00 -0.04 1.67 1.61 2bwfB1 ARG 43 HD2 -0.04 -0.03 -0.20 -0.04 3.22 2.90 2bwfB1 ARG 43 HD3 -0.03 -0.02 -0.12 -0.04 3.22 3.01 2bwfB1 LEU 44 H -0.05 0.21 0.13 -0.55 8.37 8.12 2bwfB1 LEU 44 HA -0.03 0.34 0.99 -0.75 4.35 4.89 2bwfB1 LEU 44 HB2 -0.04 -0.07 0.05 -0.04 1.64 1.54 2bwfB1 LEU 44 HB3 -0.00 0.02 -0.10 -0.04 1.64 1.52 2bwfB1 LEU 44 HG -0.12 -0.01 -0.28 -0.04 1.64 1.19 2bwfB1 LEU 44 HD13 -0.32 -0.01 -0.16 -0.04 0.93 0.40 2bwfB1 LEU 44 HD23 -0.16 0.03 -0.22 -0.04 0.89 0.51 2bwfB1 ILE 45 H 0.05 0.68 0.31 -0.55 8.25 8.74 2bwfB1 ILE 45 HA 0.03 0.36 0.86 -0.75 4.18 4.68 2bwfB1 ILE 45 HB 0.08 -0.01 0.07 -0.04 1.89 1.99 2bwfB1 ILE 45 HG12 -0.00 0.02 -0.34 -0.04 1.49 1.13 2bwfB1 ILE 45 HG13 -0.04 -0.04 -0.49 -0.04 1.21 0.60 2bwfB1 ILE 45 HG23 0.05 -0.03 -0.33 -0.04 0.93 0.58 2bwfB1 ILE 45 HD13 -0.05 0.00 -0.17 -0.04 0.88 0.62 2bwfB1 TYR 46 H 0.08 0.74 0.24 -0.55 8.29 8.81 2bwfB1 TYR 46 HA 0.05 0.11 0.79 -0.75 4.56 4.76 2bwfB1 TYR 46 HB2 0.03 -0.01 -0.06 -0.04 3.06 2.98 2bwfB1 TYR 46 HB3 -0.07 0.02 0.04 -0.04 2.98 2.94 2bwfB1 TYR 46 HD2 0.10 0.11 0.02 -0.04 7.15 7.33 2bwfB1 TYR 46 HE2 0.15 0.09 -0.01 -0.04 6.85 7.04 2bwfB1 SER 47 H -0.50 0.20 0.14 -0.55 8.46 7.75 2bwfB1 SER 47 HA -0.24 0.04 0.36 -0.75 4.49 3.90 2bwfB1 SER 47 HB2 -0.49 0.02 -0.06 -0.04 3.95 3.38 2bwfB1 SER 47 HB3 -0.02 0.12 0.12 -0.04 3.93 4.11 2bwfB1 GLY 48 H -0.04 0.02 -0.37 -0.55 8.43 7.48 2bwfB1 GLY 48 HA2 0.01 -0.02 0.20 -0.51 4.01 3.69 2bwfB1 GLY 48 HA3 -0.00 0.11 0.28 -0.51 4.01 3.89 2bwfB1 LYS 49 H 0.03 0.48 -0.40 -0.55 8.42 7.98 2bwfB1 LYS 49 HA 0.04 0.17 0.98 -0.75 4.32 4.75 2bwfB1 LYS 49 HB2 0.11 0.04 -0.02 -0.04 1.87 1.96 2bwfB1 LYS 49 HB3 0.09 -0.00 0.03 -0.04 1.79 1.87 2bwfB1 LYS 49 HG2 0.08 -0.05 -0.03 -0.04 1.46 1.42 2bwfB1 LYS 49 HG3 0.05 -0.00 -0.32 -0.04 1.46 1.15 2bwfB1 LYS 49 HD2 0.09 0.17 0.02 -0.04 1.69 1.92 2bwfB1 LYS 49 HD3 0.17 -0.05 -0.01 -0.04 1.68 1.75 2bwfB1 LYS 49 HE2 0.09 -0.06 0.01 -0.04 2.99 2.98 2bwfB1 LYS 49 HE3 0.06 -0.04 0.01 -0.04 2.99 2.97 2bwfB1 ILE 50 H 0.03 0.12 0.15 -0.55 8.25 8.00 2bwfB1 ILE 50 HA -0.02 0.29 0.76 -0.75 4.18 4.46 2bwfB1 ILE 50 HB 0.02 -0.05 0.11 -0.04 1.89 1.93 2bwfB1 ILE 50 HG12 -0.01 0.03 -0.06 -0.04 1.49 1.41 2bwfB1 ILE 50 HG13 0.01 -0.04 0.01 -0.04 1.21 1.15 2bwfB1 ILE 50 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.76 2bwfB1 ILE 50 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 2bwfB1 LEU 51 H -0.08 0.58 0.30 -0.55 8.37 8.62 2bwfB1 LEU 51 HA -0.38 0.07 0.62 -0.75 4.35 3.91 2bwfB1 LEU 51 HB2 -0.07 -0.05 0.03 -0.04 1.64 1.51 2bwfB1 LEU 51 HB3 -0.23 -0.01 -0.07 -0.04 1.64 1.29 2bwfB1 LEU 51 HG -0.11 0.08 -0.20 -0.04 1.64 1.38 2bwfB1 LEU 51 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.76 2bwfB1 LEU 51 HD23 -0.86 0.01 -0.15 -0.04 0.89 -0.16 2bwfB1 LYS 52 H 0.24 0.17 0.15 -0.55 8.42 8.43 2bwfB1 LYS 52 HA 0.05 0.19 0.79 -0.75 4.32 4.60 2bwfB1 LYS 52 HB2 0.15 -0.03 0.12 -0.04 1.87 2.06 2bwfB1 LYS 52 HB3 0.07 -0.06 0.03 -0.04 1.79 1.79 2bwfB1 LYS 52 HG2 0.14 0.14 -0.02 -0.04 1.46 1.68 2bwfB1 LYS 52 HG3 0.08 0.01 -0.00 -0.04 1.46 1.51 2bwfB1 LYS 52 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.62 2bwfB1 LYS 52 HD3 0.04 0.10 -0.40 -0.04 1.68 1.38 2bwfB1 LYS 52 HE2 0.05 0.09 -0.10 -0.04 2.99 2.98 2bwfB1 LYS 52 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 2bwfB1 ASP 53 H 0.04 0.23 0.15 -0.55 8.40 8.27 2bwfB1 ASP 53 HA 0.05 -0.00 0.07 -0.75 4.63 4.00 2bwfB1 ASP 53 HB2 0.02 0.01 0.15 -0.04 2.71 2.85 2bwfB1 ASP 53 HB3 0.02 -0.02 -0.01 -0.04 2.70 2.66 2bwfB1 ASP 54 H 0.04 0.09 -0.10 -0.55 8.40 7.89 2bwfB1 ASP 54 HA 0.03 0.07 0.52 -0.75 4.63 4.49 2bwfB1 ASP 54 HB2 0.02 0.00 0.01 -0.04 2.71 2.71 2bwfB1 ASP 54 HB3 0.01 0.04 0.07 -0.04 2.70 2.78 2bwfB1 GLN 55 H 0.08 0.28 -0.15 -0.55 8.47 8.13 2bwfB1 GLN 55 HA -0.01 0.09 0.58 -0.75 4.36 4.27 2bwfB1 GLN 55 HB2 0.22 0.07 0.08 -0.04 2.15 2.48 2bwfB1 GLN 55 HB3 -0.13 0.03 0.10 -0.04 2.02 1.98 2bwfB1 GLN 55 HG2 0.06 -0.11 0.02 -0.04 2.40 2.34 2bwfB1 GLN 55 HG3 -0.01 0.04 0.04 -0.04 2.39 2.42 2bwfB1 GLN 55 HE21 -0.02 0.04 -0.05 -0.04 6.97 6.90 2bwfB1 GLN 55 HE22 0.01 -0.09 -0.08 -0.04 7.69 7.49 2bwfB1 THR 56 H -0.05 0.08 0.17 -0.55 8.28 7.94 2bwfB1 THR 56 HA 0.01 0.28 0.74 -0.75 4.39 4.67 2bwfB1 THR 56 HB -0.03 0.18 0.13 -0.04 4.32 4.55 2bwfB1 THR 56 HG23 -0.02 0.03 -0.01 -0.04 1.22 1.17 2bwfB1 VAL 57 H -0.04 0.68 0.18 -0.55 8.24 8.50 2bwfB1 VAL 57 HA -0.01 0.02 0.38 -0.75 4.13 3.76 2bwfB1 VAL 57 HB -0.16 0.12 0.14 -0.04 2.12 2.17 2bwfB1 VAL 57 HG13 -0.33 0.00 -0.22 -0.04 0.97 0.39 2bwfB1 VAL 57 HG23 -0.34 0.02 -0.15 -0.04 0.95 0.43 2bwfB1 GLU 58 H -0.06 0.55 0.05 -0.55 8.60 8.59 2bwfB1 GLU 58 HA -0.05 0.13 0.43 -0.75 4.29 4.04 2bwfB1 GLU 58 HB2 -0.02 0.02 0.05 -0.04 2.09 2.09 2bwfB1 GLU 58 HB3 -0.05 -0.06 0.10 -0.04 1.99 1.94 2bwfB1 GLU 58 HG2 -0.05 0.08 -0.01 -0.04 2.34 2.33 2bwfB1 GLU 58 HG3 -0.04 0.00 -0.19 -0.04 2.34 2.07 2bwfB1 SER 59 H -0.10 0.18 -0.49 -0.55 8.46 7.50 2bwfB1 SER 59 HA -0.19 0.08 0.41 -0.75 4.49 4.04 2bwfB1 SER 59 HB2 -0.28 0.01 0.11 -0.04 3.95 3.75 2bwfB1 SER 59 HB3 -0.17 -0.11 0.11 -0.04 3.93 3.72 2bwfB1 TYR 60 H -0.06 0.36 -0.37 -0.55 8.29 7.67 2bwfB1 TYR 60 HA -0.15 0.17 0.74 -0.75 4.56 4.56 2bwfB1 TYR 60 HB2 -0.14 0.10 0.05 -0.04 3.06 3.03 2bwfB1 TYR 60 HB3 0.04 -0.02 0.06 -0.04 2.98 3.03 2bwfB1 TYR 60 HD2 0.00 0.10 -0.03 -0.04 7.15 7.18 2bwfB1 TYR 60 HE2 0.02 0.03 -0.08 -0.04 6.85 6.78 2bwfB1 HIS 61 H -0.11 0.42 -0.41 -0.55 8.41 7.77 2bwfB1 HIS 61 HA 0.01 0.06 0.24 -0.75 4.63 4.19 2bwfB1 HIS 61 HB2 0.20 0.17 0.05 -0.04 3.26 3.64 2bwfB1 HIS 61 HB3 0.11 -0.07 0.14 -0.04 3.20 3.34 2bwfB1 HIS 61 HD2 0.01 0.04 0.01 -0.04 6.97 6.99 2bwfB1 HIS 61 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.67 2bwfB1 ILE 62 H -0.07 0.17 -0.29 -0.55 8.25 7.51 2bwfB1 ILE 62 HA -0.16 0.07 0.55 -0.75 4.18 3.88 2bwfB1 ILE 62 HB -0.27 -0.00 -0.04 -0.04 1.89 1.53 2bwfB1 ILE 62 HG12 -1.70 0.02 -0.10 -0.04 1.49 -0.34 2bwfB1 ILE 62 HG13 -0.58 0.04 -0.21 -0.04 1.21 0.41 2bwfB1 ILE 62 HG23 -0.29 -0.01 -0.25 -0.04 0.93 0.33 2bwfB1 ILE 62 HD13 -0.34 -0.01 -0.09 -0.04 0.88 0.39 2bwfB1 GLN 63 H -0.73 0.16 0.14 -0.55 8.47 7.49 2bwfB1 GLN 63 HA -0.22 0.15 0.79 -0.75 4.36 4.32 2bwfB1 GLN 63 HB2 -0.82 0.04 0.02 -0.04 2.15 1.34 2bwfB1 GLN 63 HB3 -0.25 -0.05 0.11 -0.04 2.02 1.79 2bwfB1 GLN 63 HG2 -0.10 -0.03 -0.11 -0.04 2.40 2.12 2bwfB1 GLN 63 HG3 -0.11 0.09 -0.56 -0.04 2.39 1.77 2bwfB1 GLN 63 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.90 2bwfB1 GLN 63 HE22 0.02 -0.00 -0.06 -0.04 7.69 7.60 2bwfB1 ASP 64 H -0.16 0.13 0.14 -0.55 8.40 7.96 2bwfB1 ASP 64 HA -0.11 -0.04 0.43 -0.75 4.63 4.16 2bwfB1 ASP 64 HB2 -0.07 0.05 0.23 -0.04 2.71 2.88 2bwfB1 ASP 64 HB3 -0.05 0.01 0.19 -0.04 2.70 2.80 2bwfB1 GLY 65 H -0.10 0.65 0.41 -0.55 8.43 8.85 2bwfB1 GLY 65 HA2 -0.01 0.01 0.43 -0.51 4.01 3.93 2bwfB1 GLY 65 HA3 0.12 0.04 0.55 -0.51 4.01 4.21 2bwfB1 HIS 66 H 0.08 0.41 -0.17 -0.55 8.41 8.18 2bwfB1 HIS 66 HA 0.14 0.07 0.54 -0.75 4.63 4.64 2bwfB1 HIS 66 HB2 0.01 0.08 0.10 -0.04 3.26 3.41 2bwfB1 HIS 66 HB3 0.25 0.01 0.13 -0.04 3.20 3.55 2bwfB1 HIS 66 HD2 0.08 0.04 -0.25 -0.04 6.97 6.79 2bwfB1 HIS 66 HE1 0.16 0.10 0.07 -0.04 7.75 8.03 2bwfB1 SER 67 H 0.25 0.15 0.24 -0.55 8.46 8.55 2bwfB1 SER 67 HA 0.24 0.30 1.10 -0.75 4.49 5.37 2bwfB1 SER 67 HB2 0.14 -0.07 0.04 -0.04 3.95 4.02 2bwfB1 SER 67 HB3 0.17 0.05 -0.01 -0.04 3.93 4.10 2bwfB1 VAL 68 H 0.24 0.74 0.38 -0.55 8.24 9.05 2bwfB1 VAL 68 HA 0.31 0.16 0.92 -0.75 4.13 4.76 2bwfB1 VAL 68 HB 0.28 0.01 -0.01 -0.04 2.12 2.36 2bwfB1 VAL 68 HG13 0.18 0.01 -0.25 -0.04 0.97 0.86 2bwfB1 VAL 68 HG23 0.26 -0.02 -0.26 -0.04 0.95 0.89 2bwfB1 HIS 69 H 0.24 0.62 0.34 -0.55 8.41 9.07 2bwfB1 HIS 69 HA 0.09 0.23 0.89 -0.75 4.63 5.08 2bwfB1 HIS 69 HB2 0.06 -0.03 0.10 -0.04 3.26 3.34 2bwfB1 HIS 69 HB3 0.05 -0.08 0.21 -0.04 3.20 3.34 2bwfB1 HIS 69 HD2 0.02 -0.05 -0.05 -0.04 6.97 6.84 2bwfB1 HIS 69 HE1 0.03 -0.11 0.03 -0.04 7.75 7.66 2bwfB1 LEU 70 H 0.24 0.57 0.34 -0.55 8.37 8.97 2bwfB1 LEU 70 HA -0.03 0.17 0.90 -0.75 4.35 4.63 2bwfB1 LEU 70 HB2 0.03 -0.06 -0.03 -0.04 1.64 1.54 2bwfB1 LEU 70 HB3 0.19 0.02 0.03 -0.04 1.64 1.85 2bwfB1 LEU 70 HG 0.01 0.01 -0.32 -0.04 1.64 1.30 2bwfB1 LEU 70 HD13 -0.10 0.03 -0.03 -0.04 0.93 0.79 2bwfB1 LEU 70 HD23 -0.13 -0.02 -0.15 -0.04 0.89 0.55 2bwfB1 VAL 71 H -0.10 0.73 0.38 -0.55 8.24 8.70 2bwfB1 VAL 71 HA -0.11 0.14 0.88 -0.75 4.13 4.29 2bwfB1 VAL 71 HB -0.13 0.03 0.07 -0.04 2.12 2.04 2bwfB1 VAL 71 HG13 -0.59 -0.01 -0.28 -0.04 0.97 0.05 2bwfB1 VAL 71 HG23 -0.11 0.01 -0.23 -0.04 0.95 0.58 2bwfB1 LYS 72 H -0.04 0.17 0.16 -0.55 8.42 8.16 2bwfB1 LYS 72 HA -0.04 0.21 0.73 -0.75 4.32 4.47 2bwfB1 LYS 72 HB2 -0.02 0.07 0.09 -0.04 1.87 1.97 2bwfB1 LYS 72 HB3 -0.02 0.03 0.03 -0.04 1.79 1.79 2bwfB1 LYS 72 HG2 -0.01 -0.08 0.05 -0.04 1.46 1.38 2bwfB1 LYS 72 HG3 -0.01 0.03 -0.11 -0.04 1.46 1.33 2bwfB1 LYS 72 HD2 -0.00 0.04 -0.03 -0.04 1.69 1.66 2bwfB1 LYS 72 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 2bwfB1 LYS 72 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2bwfB1 LYS 72 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 2bwfB1 SER 73 H -0.02 0.16 0.07 -0.55 8.46 8.12 2bwfB1 SER 73 HA -0.02 0.03 0.49 -0.75 4.49 4.24 2bwfB1 SER 73 HB2 -0.01 0.04 0.04 -0.04 3.95 3.97 2bwfB1 SER 73 HB3 -0.02 -0.01 0.05 -0.04 3.93 3.91 2bwfB1 GLN 74 H -0.01 0.07 0.16 -0.55 8.47 8.14 2bwfB1 GLN 74 HA -0.00 0.12 0.49 -0.75 4.36 4.22 2bwfB1 GLN 74 HB2 -0.00 0.02 0.13 -0.04 2.15 2.25 2bwfB1 GLN 74 HB3 -0.00 -0.02 0.14 -0.04 2.02 2.10 2bwfB1 GLN 74 HG2 -0.00 -0.05 -0.13 -0.04 2.40 2.18 2bwfB1 GLN 74 HG3 0.00 0.01 0.03 -0.04 2.39 2.39 2bwfB1 GLN 74 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2bwfB1 GLN 74 HE22 0.00 0.01 0.00 -0.04 7.69 7.67 2bwfB1 PRO 75 HA -0.00 0.13 0.36 -0.51 4.44 4.42 2bwfB1 PRO 75 HB2 -0.00 0.00 0.06 -0.04 2.28 2.30 2bwfB1 PRO 75 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 2bwfB1 PRO 75 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 2bwfB1 PRO 75 HG3 -0.00 0.07 0.05 -0.04 2.03 2.11 2bwfB1 PRO 75 HD2 -0.00 0.05 0.16 -0.04 3.68 3.85 2bwfB1 PRO 75 HD3 -0.00 0.28 0.24 -0.04 3.65 4.12