============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 15 1.000 9.016 6.162 2.808 -99.200 -91.000 HIS 16 0.900 10.538 11.518 9.229 -99.200 -91.000 TYR 18 0.840 14.271 1.797 8.349 -99.200 -91.000 HIS 26 0.900 7.948 11.903 -1.227 -99.200 -91.000 HIS 43 0.900 5.426 -13.190 11.176 -99.200 -91.000 PHE 44 1.000 3.175 -9.878 6.460 -99.200 -91.000 PHE 71 1.000 5.024 5.822 0.638 -99.200 -91.000 PHE 74 1.000 7.392 0.792 0.768 -99.200 -91.000 PHE 77 1.000 8.518 -2.786 -7.765 -99.200 -91.000 HIS 86 0.900 -3.720 -19.394 -2.479 -99.200 -91.000 PHE 88 1.000 -4.033 -11.439 1.867 -99.200 -91.000 PHE 89 1.000 -8.070 -11.941 2.715 -99.200 -91.000 HIS 91 0.900 -1.164 -17.120 10.172 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4cA9 MET 0 HA 0.01 -0.07 0.18 -0.75 4.52 3.88 1b4cA9 MET 0 HB2 0.01 0.00 0.11 -0.04 2.15 2.22 1b4cA9 MET 0 HB3 0.01 0.00 0.08 -0.04 2.03 2.08 1b4cA9 MET 0 HG2 0.00 0.02 0.02 -0.04 2.63 2.64 1b4cA9 MET 0 HG3 0.00 -0.02 0.03 -0.04 2.56 2.54 1b4cA9 MET 0 HE3 0.00 0.01 0.01 -0.04 2.10 2.07 1b4cA9 SER 1 H 0.01 0.07 0.12 -0.55 8.46 8.11 1b4cA9 SER 1 HA 0.01 0.21 0.57 -0.75 4.49 4.53 1b4cA9 SER 1 HB2 0.02 -0.01 0.19 -0.04 3.95 4.11 1b4cA9 SER 1 HB3 0.01 0.13 0.14 -0.04 3.93 4.17 1b4cA9 GLU 2 H 0.02 0.20 0.18 -0.55 8.60 8.45 1b4cA9 GLU 2 HA 0.02 0.13 0.39 -0.75 4.29 4.07 1b4cA9 GLU 2 HB2 0.03 -0.03 0.13 -0.04 2.09 2.17 1b4cA9 GLU 2 HB3 0.03 0.05 0.04 -0.04 1.99 2.06 1b4cA9 GLU 2 HG2 0.02 0.05 0.06 -0.04 2.34 2.43 1b4cA9 GLU 2 HG3 0.02 0.05 0.06 -0.04 2.34 2.43 1b4cA9 LEU 3 H 0.02 0.06 -0.25 -0.55 8.37 7.65 1b4cA9 LEU 3 HA 0.03 0.11 0.38 -0.75 4.35 4.11 1b4cA9 LEU 3 HB2 0.03 0.01 0.09 -0.04 1.64 1.73 1b4cA9 LEU 3 HB3 0.02 0.01 0.00 -0.04 1.64 1.63 1b4cA9 LEU 3 HG 0.03 0.03 0.02 -0.04 1.64 1.69 1b4cA9 LEU 3 HD13 0.03 0.02 -0.01 -0.04 0.93 0.92 1b4cA9 LEU 3 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.80 1b4cA9 GLU 4 H 0.02 0.09 -0.23 -0.55 8.60 7.93 1b4cA9 GLU 4 HA 0.01 0.01 0.36 -0.75 4.29 3.92 1b4cA9 GLU 4 HB2 0.01 0.17 0.05 -0.04 2.09 2.28 1b4cA9 GLU 4 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 1b4cA9 GLU 4 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 1b4cA9 GLU 4 HG3 0.01 -0.14 0.12 -0.04 2.34 2.29 1b4cA9 LYS 5 H 0.02 0.37 -0.35 -0.55 8.42 7.90 1b4cA9 LYS 5 HA 0.02 0.01 0.32 -0.75 4.32 3.92 1b4cA9 LYS 5 HB2 0.02 0.03 0.08 -0.04 1.87 1.95 1b4cA9 LYS 5 HB3 0.02 0.17 0.11 -0.04 1.79 2.05 1b4cA9 LYS 5 HG2 0.03 -0.02 -0.14 -0.04 1.46 1.29 1b4cA9 LYS 5 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 1b4cA9 LYS 5 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1b4cA9 LYS 5 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.66 1b4cA9 LYS 5 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 1b4cA9 LYS 5 HE3 0.02 0.00 -0.01 -0.04 2.99 2.95 1b4cA9 ALA 6 H 0.03 0.40 -0.26 -0.55 8.40 8.03 1b4cA9 ALA 6 HA 0.05 0.03 0.54 -0.75 4.34 4.20 1b4cA9 ALA 6 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 1b4cA9 MET 7 H 0.03 0.73 0.04 -0.55 8.47 8.72 1b4cA9 MET 7 HA 0.05 0.00 0.43 -0.75 4.52 4.24 1b4cA9 MET 7 HB2 0.02 0.05 0.15 -0.04 2.15 2.33 1b4cA9 MET 7 HB3 0.01 0.00 -0.01 -0.04 2.03 2.00 1b4cA9 MET 7 HG2 0.03 -0.01 -0.00 -0.04 2.63 2.60 1b4cA9 MET 7 HG3 0.01 -0.02 -0.02 -0.04 2.56 2.49 1b4cA9 MET 7 HE3 0.03 -0.00 -0.02 -0.04 2.10 2.06 1b4cA9 VAL 8 H 0.02 0.67 -0.08 -0.55 8.24 8.30 1b4cA9 VAL 8 HA 0.01 -0.00 0.39 -0.75 4.13 3.77 1b4cA9 VAL 8 HB 0.02 0.13 0.07 -0.04 2.12 2.30 1b4cA9 VAL 8 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 1b4cA9 VAL 8 HG23 0.01 0.02 0.03 -0.04 0.95 0.96 1b4cA9 ALA 9 H 0.05 0.35 -0.40 -0.55 8.40 7.84 1b4cA9 ALA 9 HA 0.06 -0.01 0.42 -0.75 4.34 4.06 1b4cA9 ALA 9 HB3 0.06 0.07 0.16 -0.04 1.41 1.66 1b4cA9 LEU 10 H 0.09 0.67 -0.10 -0.55 8.37 8.48 1b4cA9 LEU 10 HA 0.18 -0.04 0.36 -0.75 4.35 4.10 1b4cA9 LEU 10 HB2 0.12 0.29 0.23 -0.04 1.64 2.23 1b4cA9 LEU 10 HB3 0.25 -0.07 -0.01 -0.04 1.64 1.77 1b4cA9 LEU 10 HG 0.20 -0.05 0.06 -0.04 1.64 1.81 1b4cA9 LEU 10 HD13 0.09 -0.02 0.01 -0.04 0.93 0.98 1b4cA9 LEU 10 HD23 0.16 -0.02 0.00 -0.04 0.89 0.99 1b4cA9 ILE 11 H 0.09 0.38 -0.40 -0.55 8.25 7.78 1b4cA9 ILE 11 HA 0.19 -0.03 0.40 -0.75 4.18 3.98 1b4cA9 ILE 11 HB 0.03 0.23 0.16 -0.04 1.89 2.28 1b4cA9 ILE 11 HG12 -0.06 -0.01 0.02 -0.04 1.49 1.39 1b4cA9 ILE 11 HG13 -0.09 -0.05 0.01 -0.04 1.21 1.05 1b4cA9 ILE 11 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.79 1b4cA9 ILE 11 HD13 -0.01 0.02 0.01 -0.04 0.88 0.86 1b4cA9 ASP 12 H 0.10 0.40 -0.12 -0.55 8.40 8.24 1b4cA9 ASP 12 HA 0.12 -0.01 0.36 -0.75 4.63 4.34 1b4cA9 ASP 12 HB2 0.07 0.01 0.21 -0.04 2.71 2.96 1b4cA9 ASP 12 HB3 0.10 0.02 0.19 -0.04 2.70 2.97 1b4cA9 VAL 13 H 0.16 0.51 -0.09 -0.55 8.24 8.26 1b4cA9 VAL 13 HA 0.17 0.05 0.58 -0.75 4.13 4.18 1b4cA9 VAL 13 HB 0.16 0.05 0.12 -0.04 2.12 2.40 1b4cA9 VAL 13 HG13 0.15 -0.01 -0.09 -0.04 0.97 0.98 1b4cA9 VAL 13 HG23 0.12 0.01 -0.00 -0.04 0.95 1.04 1b4cA9 PHE 14 H 0.30 0.75 0.06 -0.55 8.34 8.91 1b4cA9 PHE 14 HA -0.03 -0.04 0.35 -0.75 4.62 4.15 1b4cA9 PHE 14 HB2 0.15 0.01 0.11 -0.04 3.15 3.38 1b4cA9 PHE 14 HB3 0.21 0.05 0.09 -0.04 3.06 3.38 1b4cA9 PHE 14 HD2 -0.21 0.06 -0.20 -0.04 7.28 6.89 1b4cA9 PHE 14 HE2 -0.35 -0.00 -0.07 -0.04 7.38 6.92 1b4cA9 PHE 14 HZ 0.02 -0.05 -0.14 -0.04 7.32 7.11 1b4cA9 HIS 15 H 0.35 0.57 -0.51 -0.55 8.41 8.28 1b4cA9 HIS 15 HA 0.16 0.07 0.44 -0.75 4.63 4.54 1b4cA9 HIS 15 HB2 0.15 -0.05 0.03 -0.04 3.26 3.35 1b4cA9 HIS 15 HB3 0.10 0.13 0.03 -0.04 3.20 3.43 1b4cA9 HIS 15 HD2 0.08 0.03 0.04 -0.04 6.97 7.08 1b4cA9 HIS 15 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 1b4cA9 GLN 16 H 0.15 0.33 -0.19 -0.55 8.47 8.22 1b4cA9 GLN 16 HA -0.07 -0.01 0.34 -0.75 4.36 3.87 1b4cA9 GLN 16 HB2 0.08 0.14 0.23 -0.04 2.15 2.56 1b4cA9 GLN 16 HB3 0.13 0.01 0.16 -0.04 2.02 2.27 1b4cA9 GLN 16 HG2 -0.19 -0.03 -0.10 -0.04 2.40 2.04 1b4cA9 GLN 16 HG3 -0.05 -0.02 0.06 -0.04 2.39 2.34 1b4cA9 GLN 16 HE21 -0.08 -0.01 -0.01 -0.04 6.97 6.82 1b4cA9 GLN 16 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.59 1b4cA9 TYR 17 H 0.23 0.38 -0.29 -0.55 8.29 8.06 1b4cA9 TYR 17 HA -0.12 0.05 0.51 -0.75 4.56 4.25 1b4cA9 TYR 17 HB2 -0.28 0.09 0.09 -0.04 3.06 2.91 1b4cA9 TYR 17 HB3 -0.19 -0.07 -0.02 -0.04 2.98 2.66 1b4cA9 TYR 17 HD2 -0.10 0.08 0.01 -0.04 7.15 7.10 1b4cA9 TYR 17 HE2 -0.04 -0.01 -0.03 -0.04 6.85 6.73 1b4cA9 SER 18 H -0.12 0.35 -0.20 -0.55 8.46 7.94 1b4cA9 SER 18 HA -0.08 0.00 0.76 -0.75 4.49 4.42 1b4cA9 SER 18 HB2 0.00 -0.10 0.20 -0.04 3.95 4.02 1b4cA9 SER 18 HB3 -0.17 -0.06 0.08 -0.04 3.93 3.74 1b4cA9 GLY 19 H -0.20 0.23 -0.37 -0.55 8.43 7.54 1b4cA9 GLY 19 HA2 -0.49 0.15 0.77 -0.51 4.01 3.93 1b4cA9 GLY 19 HA3 -0.59 0.11 0.22 -0.51 4.01 3.24 1b4cA9 ARG 20 H -0.12 0.06 0.10 -0.55 8.46 7.95 1b4cA9 ARG 20 HA -0.04 0.11 0.47 -0.75 4.34 4.12 1b4cA9 ARG 20 HB2 -0.07 0.07 0.18 -0.04 1.90 2.03 1b4cA9 ARG 20 HB3 -0.04 -0.07 0.09 -0.04 1.80 1.74 1b4cA9 ARG 20 HG2 -0.02 0.01 0.07 -0.04 1.67 1.69 1b4cA9 ARG 20 HG3 -0.04 0.02 0.10 -0.04 1.67 1.71 1b4cA9 ARG 20 HD2 -0.03 -0.01 0.03 -0.04 3.22 3.17 1b4cA9 ARG 20 HD3 -0.04 0.02 0.05 -0.04 3.22 3.21 1b4cA9 GLU 21 H -0.03 -0.09 -0.39 -0.55 8.60 7.55 1b4cA9 GLU 21 HA 0.01 0.26 0.68 -0.75 4.29 4.49 1b4cA9 GLU 21 HB2 0.01 -0.10 0.03 -0.04 2.09 1.99 1b4cA9 GLU 21 HB3 0.01 -0.04 0.04 -0.04 1.99 1.97 1b4cA9 GLU 21 HG2 -0.00 0.22 -0.01 -0.04 2.34 2.51 1b4cA9 GLU 21 HG3 -0.01 -0.11 -0.56 -0.04 2.34 1.62 1b4cA9 GLY 22 H 0.01 -0.02 -0.01 -0.55 8.43 7.86 1b4cA9 GLY 22 HA2 0.08 0.01 0.33 -0.51 4.01 3.92 1b4cA9 GLY 22 HA3 0.10 0.15 0.31 -0.51 4.01 4.06 1b4cA9 ASP 23 H 0.04 -0.21 -1.15 -0.55 8.40 6.53 1b4cA9 ASP 23 HA 0.04 0.08 0.35 -0.75 4.63 4.35 1b4cA9 ASP 23 HB2 0.03 0.02 0.06 -0.04 2.71 2.78 1b4cA9 ASP 23 HB3 0.03 -0.15 0.05 -0.04 2.70 2.60 1b4cA9 LYS 24 H 0.06 -0.07 -0.21 -0.55 8.42 7.63 1b4cA9 LYS 24 HA 0.08 0.17 0.61 -0.75 4.32 4.42 1b4cA9 LYS 24 HB2 0.08 -0.01 -0.01 -0.04 1.87 1.89 1b4cA9 LYS 24 HB3 0.07 -0.06 0.10 -0.04 1.79 1.86 1b4cA9 LYS 24 HG2 0.04 0.07 -0.10 -0.04 1.46 1.43 1b4cA9 LYS 24 HG3 0.04 -0.05 -0.01 -0.04 1.46 1.40 1b4cA9 LYS 24 HD2 0.04 0.01 -0.02 -0.04 1.69 1.68 1b4cA9 LYS 24 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1b4cA9 LYS 24 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 1b4cA9 LYS 24 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1b4cA9 HIS 25 H 0.16 0.09 0.04 -0.55 8.41 8.15 1b4cA9 HIS 25 HA 0.12 0.25 0.75 -0.75 4.63 5.00 1b4cA9 HIS 25 HB2 0.06 0.14 -0.06 -0.04 3.26 3.36 1b4cA9 HIS 25 HB3 0.06 -0.05 0.12 -0.04 3.20 3.28 1b4cA9 HIS 25 HD2 0.02 0.02 0.05 -0.04 6.97 7.01 1b4cA9 HIS 25 HE1 -0.01 -0.04 0.03 -0.04 7.75 7.68 1b4cA9 LYS 26 H 0.16 0.20 -0.11 -0.55 8.42 8.11 1b4cA9 LYS 26 HA 0.06 0.12 0.81 -0.75 4.32 4.56 1b4cA9 LYS 26 HB2 0.05 -0.02 -0.09 -0.04 1.87 1.78 1b4cA9 LYS 26 HB3 0.04 0.00 -0.16 -0.04 1.79 1.63 1b4cA9 LYS 26 HG2 -0.01 0.11 -0.27 -0.04 1.46 1.25 1b4cA9 LYS 26 HG3 0.06 -0.24 -0.37 -0.04 1.46 0.87 1b4cA9 LYS 26 HD2 0.03 0.01 -0.10 -0.04 1.69 1.59 1b4cA9 LYS 26 HD3 0.02 0.02 -0.13 -0.04 1.68 1.55 1b4cA9 LYS 26 HE2 0.04 -0.05 -0.07 -0.04 2.99 2.87 1b4cA9 LYS 26 HE3 0.02 0.04 -0.06 -0.04 2.99 2.96 1b4cA9 LEU 27 H 0.08 0.98 0.35 -0.55 8.37 9.23 1b4cA9 LEU 27 HA 0.02 0.13 0.90 -0.75 4.35 4.64 1b4cA9 LEU 27 HB2 0.10 0.01 -0.11 -0.04 1.64 1.59 1b4cA9 LEU 27 HB3 0.03 0.02 -0.00 -0.04 1.64 1.65 1b4cA9 LEU 27 HG -0.07 -0.01 -0.02 -0.04 1.64 1.50 1b4cA9 LEU 27 HD13 -0.14 0.01 0.00 -0.04 0.93 0.75 1b4cA9 LEU 27 HD23 -0.26 0.01 -0.10 -0.04 0.89 0.49 1b4cA9 LYS 28 H -0.02 0.16 0.17 -0.55 8.42 8.18 1b4cA9 LYS 28 HA 0.00 0.10 0.78 -0.75 4.32 4.45 1b4cA9 LYS 28 HB2 -0.02 -0.05 0.14 -0.04 1.87 1.90 1b4cA9 LYS 28 HB3 -0.01 -0.05 0.11 -0.04 1.79 1.81 1b4cA9 LYS 28 HG2 0.01 0.14 0.04 -0.04 1.46 1.61 1b4cA9 LYS 28 HG3 0.00 0.01 -0.01 -0.04 1.46 1.43 1b4cA9 LYS 28 HD2 -0.00 -0.00 0.06 -0.04 1.69 1.71 1b4cA9 LYS 28 HD3 0.00 0.08 0.04 -0.04 1.68 1.76 1b4cA9 LYS 28 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 1b4cA9 LYS 28 HE3 -0.01 -0.10 0.03 -0.04 2.99 2.86 1b4cA9 LYS 29 H -0.02 0.21 0.13 -0.55 8.42 8.19 1b4cA9 LYS 29 HA -0.07 0.10 0.35 -0.75 4.32 3.95 1b4cA9 LYS 29 HB2 -0.08 0.05 -0.21 -0.04 1.87 1.59 1b4cA9 LYS 29 HB3 -0.08 0.10 0.09 -0.04 1.79 1.87 1b4cA9 LYS 29 HG2 -0.02 -0.04 0.11 -0.04 1.46 1.47 1b4cA9 LYS 29 HG3 -0.03 -0.32 0.13 -0.04 1.46 1.20 1b4cA9 LYS 29 HD2 -0.04 -0.00 -0.06 -0.04 1.69 1.55 1b4cA9 LYS 29 HD3 -0.04 0.17 0.05 -0.04 1.68 1.82 1b4cA9 LYS 29 HE2 -0.01 -0.09 0.04 -0.04 2.99 2.89 1b4cA9 LYS 29 HE3 -0.02 -0.07 0.04 -0.04 2.99 2.91 1b4cA9 SER 30 H -0.03 0.09 -0.17 -0.55 8.46 7.81 1b4cA9 SER 30 HA -0.04 0.12 0.36 -0.75 4.49 4.18 1b4cA9 SER 30 HB2 -0.02 -0.06 0.05 -0.04 3.95 3.88 1b4cA9 SER 30 HB3 -0.02 0.08 -0.00 -0.04 3.93 3.94 1b4cA9 GLU 31 H -0.04 0.06 -0.35 -0.55 8.60 7.73 1b4cA9 GLU 31 HA -0.04 0.14 0.53 -0.75 4.29 4.16 1b4cA9 GLU 31 HB2 -0.06 -0.02 0.12 -0.04 2.09 2.08 1b4cA9 GLU 31 HB3 -0.07 0.06 0.03 -0.04 1.99 1.98 1b4cA9 GLU 31 HG2 -0.03 0.07 -0.02 -0.04 2.34 2.32 1b4cA9 GLU 31 HG3 -0.03 -0.10 0.03 -0.04 2.34 2.20 1b4cA9 LEU 32 H -0.06 0.45 -0.14 -0.55 8.37 8.07 1b4cA9 LEU 32 HA -0.12 0.04 0.35 -0.75 4.35 3.87 1b4cA9 LEU 32 HB2 -0.03 -0.01 -0.02 -0.04 1.64 1.54 1b4cA9 LEU 32 HB3 -0.06 0.05 0.13 -0.04 1.64 1.72 1b4cA9 LEU 32 HG -0.02 0.02 -0.34 -0.04 1.64 1.26 1b4cA9 LEU 32 HD13 0.17 -0.01 -0.03 -0.04 0.93 1.01 1b4cA9 LEU 32 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 1b4cA9 LYS 33 H -0.06 0.60 -0.22 -0.55 8.42 8.19 1b4cA9 LYS 33 HA -0.04 0.01 0.32 -0.75 4.32 3.85 1b4cA9 LYS 33 HB2 -0.05 0.02 0.09 -0.04 1.87 1.88 1b4cA9 LYS 33 HB3 -0.04 0.08 0.13 -0.04 1.79 1.93 1b4cA9 LYS 33 HG2 -0.02 0.01 -0.22 -0.04 1.46 1.19 1b4cA9 LYS 33 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.35 1b4cA9 LYS 33 HD2 -0.04 -0.00 0.00 -0.04 1.69 1.61 1b4cA9 LYS 33 HD3 -0.03 0.00 0.00 -0.04 1.68 1.62 1b4cA9 LYS 33 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1b4cA9 LYS 33 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 1b4cA9 GLU 34 H -0.04 0.33 -0.18 -0.55 8.60 8.17 1b4cA9 GLU 34 HA -0.01 -0.00 0.35 -0.75 4.29 3.88 1b4cA9 GLU 34 HB2 -0.02 0.13 0.12 -0.04 2.09 2.27 1b4cA9 GLU 34 HB3 0.01 -0.02 0.05 -0.04 1.99 1.98 1b4cA9 GLU 34 HG2 -0.01 -0.04 0.07 -0.04 2.34 2.32 1b4cA9 GLU 34 HG3 -0.02 0.20 0.17 -0.04 2.34 2.64 1b4cA9 LEU 35 H -0.09 0.43 -0.45 -0.55 8.37 7.71 1b4cA9 LEU 35 HA -0.22 -0.00 0.43 -0.75 4.35 3.81 1b4cA9 LEU 35 HB2 -0.26 0.05 0.09 -0.04 1.64 1.47 1b4cA9 LEU 35 HB3 -0.15 0.05 0.08 -0.04 1.64 1.59 1b4cA9 LEU 35 HG -0.36 -0.03 -0.01 -0.04 1.64 1.19 1b4cA9 LEU 35 HD13 -1.09 -0.00 -0.03 -0.04 0.93 -0.24 1b4cA9 LEU 35 HD23 -0.47 -0.01 -0.06 -0.04 0.89 0.30 1b4cA9 ILE 36 H -0.03 0.75 -0.01 -0.55 8.25 8.41 1b4cA9 ILE 36 HA 0.04 -0.04 0.36 -0.75 4.18 3.78 1b4cA9 ILE 36 HB -0.01 0.18 0.17 -0.04 1.89 2.19 1b4cA9 ILE 36 HG12 0.03 -0.04 -0.03 -0.04 1.49 1.42 1b4cA9 ILE 36 HG13 0.04 0.10 -0.04 -0.04 1.21 1.27 1b4cA9 ILE 36 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 1b4cA9 ILE 36 HD13 -0.04 -0.03 -0.13 -0.04 0.88 0.64 1b4cA9 ASN 37 H -0.01 0.48 -0.38 -0.55 8.53 8.07 1b4cA9 ASN 37 HA 0.02 0.04 0.38 -0.75 4.76 4.45 1b4cA9 ASN 37 HB2 0.01 0.22 0.17 -0.04 2.88 3.23 1b4cA9 ASN 37 HB3 0.02 -0.04 -0.01 -0.04 2.79 2.71 1b4cA9 ASN 37 HD21 -0.01 0.51 0.01 -0.04 7.03 7.49 1b4cA9 ASN 37 HD22 -0.01 -0.11 -0.15 -0.04 7.74 7.42 1b4cA9 ASN 38 H 0.01 0.42 -0.07 -0.55 8.53 8.34 1b4cA9 ASN 38 HA 0.05 0.09 0.64 -0.75 4.76 4.79 1b4cA9 ASN 38 HB2 0.07 -0.00 0.09 -0.04 2.88 3.00 1b4cA9 ASN 38 HB3 0.06 0.04 0.06 -0.04 2.79 2.92 1b4cA9 ASN 38 HD21 0.06 -0.00 0.03 -0.04 7.03 7.07 1b4cA9 ASN 38 HD22 0.06 -0.02 0.05 -0.04 7.74 7.79 1b4cA9 GLU 39 H 0.04 0.18 -0.54 -0.55 8.60 7.73 1b4cA9 GLU 39 HA 0.08 0.16 0.89 -0.75 4.29 4.66 1b4cA9 GLU 39 HB2 0.05 0.10 0.02 -0.04 2.09 2.22 1b4cA9 GLU 39 HB3 0.09 -0.07 0.02 -0.04 1.99 1.99 1b4cA9 GLU 39 HG2 0.02 0.03 -0.10 -0.04 2.34 2.25 1b4cA9 GLU 39 HG3 -0.09 0.09 -0.18 -0.04 2.34 2.11 1b4cA9 LEU 40 H 0.07 0.45 0.02 -0.55 8.37 8.37 1b4cA9 LEU 40 HA 0.28 0.11 0.82 -0.75 4.35 4.81 1b4cA9 LEU 40 HB2 0.05 0.24 0.16 -0.04 1.64 2.06 1b4cA9 LEU 40 HB3 0.08 -0.05 0.15 -0.04 1.64 1.78 1b4cA9 LEU 40 HG 0.04 -0.02 -0.35 -0.04 1.64 1.27 1b4cA9 LEU 40 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.84 1b4cA9 LEU 40 HD23 -0.12 0.00 -0.00 -0.04 0.89 0.74 1b4cA9 SER 41 H 0.11 0.14 -0.30 -0.55 8.46 7.86 1b4cA9 SER 41 HA 0.06 0.13 0.52 -0.75 4.49 4.45 1b4cA9 SER 41 HB2 0.05 0.00 0.08 -0.04 3.95 4.04 1b4cA9 SER 41 HB3 0.06 0.27 0.18 -0.04 3.93 4.40 1b4cA9 HIS 42 H 0.12 0.14 -0.07 -0.55 8.41 8.05 1b4cA9 HIS 42 HA -0.07 0.08 0.35 -0.75 4.63 4.24 1b4cA9 HIS 42 HB2 -0.12 0.03 0.09 -0.04 3.26 3.22 1b4cA9 HIS 42 HB3 -0.39 -0.02 0.05 -0.04 3.20 2.80 1b4cA9 HIS 42 HD2 -0.57 0.01 -0.09 -0.04 6.97 6.28 1b4cA9 HIS 42 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.67 1b4cA9 PHE 43 H 0.05 0.08 -0.32 -0.55 8.34 7.60 1b4cA9 PHE 43 HA -0.11 0.03 0.36 -0.75 4.62 4.14 1b4cA9 PHE 43 HB2 -0.02 0.03 -0.02 -0.04 3.15 3.11 1b4cA9 PHE 43 HB3 -0.05 0.09 -0.02 -0.04 3.06 3.04 1b4cA9 PHE 43 HD2 -0.00 0.04 0.06 -0.04 7.28 7.33 1b4cA9 PHE 43 HE2 0.01 0.02 0.02 -0.04 7.38 7.39 1b4cA9 PHE 43 HZ 0.01 -0.02 0.00 -0.04 7.32 7.28 1b4cA9 LEU 44 H 0.09 0.20 -0.69 -0.55 8.37 7.42 1b4cA9 LEU 44 HA 0.04 -0.04 0.26 -0.75 4.35 3.86 1b4cA9 LEU 44 HB2 0.04 0.13 0.30 -0.04 1.64 2.08 1b4cA9 LEU 44 HB3 0.01 -0.00 0.03 -0.04 1.64 1.63 1b4cA9 LEU 44 HG 0.02 -0.03 0.05 -0.04 1.64 1.65 1b4cA9 LEU 44 HD13 0.02 -0.02 0.01 -0.04 0.93 0.89 1b4cA9 LEU 44 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1b4cA9 GLU 45 H -0.09 0.39 -0.61 -0.55 8.60 7.74 1b4cA9 GLU 45 HA -0.04 0.05 0.57 -0.75 4.29 4.11 1b4cA9 GLU 45 HB2 -0.21 0.08 0.12 -0.04 2.09 2.03 1b4cA9 GLU 45 HB3 -0.09 -0.07 0.04 -0.04 1.99 1.83 1b4cA9 GLU 45 HG2 -0.06 0.09 0.02 -0.04 2.34 2.34 1b4cA9 GLU 45 HG3 -0.06 -0.06 0.03 -0.04 2.34 2.21 1b4cA9 GLU 46 H -0.11 0.20 -0.06 -0.55 8.60 8.08 1b4cA9 GLU 46 HA -0.07 0.05 0.54 -0.75 4.29 4.05 1b4cA9 GLU 46 HB2 0.02 0.03 0.23 -0.04 2.09 2.33 1b4cA9 GLU 46 HB3 -0.06 -0.04 0.15 -0.04 1.99 2.00 1b4cA9 GLU 46 HG2 -0.24 -0.03 -0.01 -0.04 2.34 2.01 1b4cA9 GLU 46 HG3 -0.27 0.02 0.03 -0.04 2.34 2.09 1b4cA9 ILE 47 H -0.01 0.56 -0.41 -0.55 8.25 7.85 1b4cA9 ILE 47 HA 0.03 0.03 0.83 -0.75 4.18 4.31 1b4cA9 ILE 47 HB 0.01 0.15 -0.05 -0.04 1.89 1.96 1b4cA9 ILE 47 HG12 0.03 -0.02 -0.14 -0.04 1.49 1.32 1b4cA9 ILE 47 HG13 0.04 0.22 -0.60 -0.04 1.21 0.83 1b4cA9 ILE 47 HG23 0.01 -0.06 -0.33 -0.04 0.93 0.51 1b4cA9 ILE 47 HD13 0.03 -0.03 -0.13 -0.04 0.88 0.71 1b4cA9 LYS 48 H 0.03 0.08 0.13 -0.55 8.42 8.10 1b4cA9 LYS 48 HA 0.00 0.19 0.72 -0.75 4.32 4.48 1b4cA9 LYS 48 HB2 0.02 -0.07 0.24 -0.04 1.87 2.02 1b4cA9 LYS 48 HB3 -0.02 -0.00 0.04 -0.04 1.79 1.77 1b4cA9 LYS 48 HG2 0.04 -0.01 0.03 -0.04 1.46 1.47 1b4cA9 LYS 48 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 1b4cA9 LYS 48 HD2 0.01 0.09 -0.57 -0.04 1.69 1.18 1b4cA9 LYS 48 HD3 0.05 -0.09 -0.07 -0.04 1.68 1.53 1b4cA9 LYS 48 HE2 0.01 0.05 -0.14 -0.04 2.99 2.86 1b4cA9 LYS 48 HE3 0.06 -0.02 -0.07 -0.04 2.99 2.93 1b4cA9 GLU 49 H 0.00 0.17 0.15 -0.55 8.60 8.38 1b4cA9 GLU 49 HA -0.01 0.04 0.57 -0.75 4.29 4.13 1b4cA9 GLU 49 HB2 0.00 0.18 0.26 -0.04 2.09 2.49 1b4cA9 GLU 49 HB3 -0.01 -0.14 0.10 -0.04 1.99 1.90 1b4cA9 GLU 49 HG2 -0.03 -0.00 0.06 -0.04 2.34 2.32 1b4cA9 GLU 49 HG3 -0.03 0.05 0.14 -0.04 2.34 2.46 1b4cA9 GLN 50 H -0.01 0.24 0.28 -0.55 8.47 8.45 1b4cA9 GLN 50 HA 0.00 0.18 0.54 -0.75 4.36 4.33 1b4cA9 GLN 50 HB2 -0.00 -0.03 0.12 -0.04 2.15 2.20 1b4cA9 GLN 50 HB3 -0.00 -0.00 0.06 -0.04 2.02 2.03 1b4cA9 GLN 50 HG2 -0.00 0.06 -0.04 -0.04 2.40 2.37 1b4cA9 GLN 50 HG3 -0.00 0.19 0.03 -0.04 2.39 2.56 1b4cA9 GLN 50 HE21 -0.00 -0.06 0.05 -0.04 6.97 6.92 1b4cA9 GLN 50 HE22 -0.00 -0.00 0.03 -0.04 7.69 7.67 1b4cA9 GLU 51 H -0.00 0.09 -0.03 -0.55 8.60 8.11 1b4cA9 GLU 51 HA 0.00 0.12 0.49 -0.75 4.29 4.15 1b4cA9 GLU 51 HB2 0.00 0.04 0.06 -0.04 2.09 2.15 1b4cA9 GLU 51 HB3 -0.00 0.04 0.09 -0.04 1.99 2.08 1b4cA9 GLU 51 HG2 -0.01 -0.06 0.09 -0.04 2.34 2.32 1b4cA9 GLU 51 HG3 -0.00 0.03 -0.09 -0.04 2.34 2.23 1b4cA9 VAL 52 H 0.00 0.13 -0.53 -0.55 8.24 7.29 1b4cA9 VAL 52 HA 0.01 0.08 0.46 -0.75 4.13 3.93 1b4cA9 VAL 52 HB 0.01 0.16 0.11 -0.04 2.12 2.35 1b4cA9 VAL 52 HG13 0.01 0.01 -0.09 -0.04 0.97 0.87 1b4cA9 VAL 52 HG23 0.01 -0.00 0.02 -0.04 0.95 0.94 1b4cA9 VAL 53 H 0.01 0.25 -0.18 -0.55 8.24 7.77 1b4cA9 VAL 53 HA 0.01 0.04 0.37 -0.75 4.13 3.79 1b4cA9 VAL 53 HB 0.00 0.11 0.09 -0.04 2.12 2.28 1b4cA9 VAL 53 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.88 1b4cA9 VAL 53 HG23 0.01 0.04 0.04 -0.04 0.95 0.99 1b4cA9 ASP 54 H 0.00 0.29 -0.50 -0.55 8.40 7.64 1b4cA9 ASP 54 HA -0.00 0.04 0.37 -0.75 4.63 4.28 1b4cA9 ASP 54 HB2 -0.00 0.07 0.10 -0.04 2.71 2.84 1b4cA9 ASP 54 HB3 0.00 0.11 0.10 -0.04 2.70 2.87 1b4cA9 LYS 55 H 0.01 0.44 -0.19 -0.55 8.42 8.13 1b4cA9 LYS 55 HA 0.01 0.04 0.44 -0.75 4.32 4.06 1b4cA9 LYS 55 HB2 0.02 0.12 0.13 -0.04 1.87 2.10 1b4cA9 LYS 55 HB3 0.03 -0.04 0.05 -0.04 1.79 1.78 1b4cA9 LYS 55 HG2 0.01 0.01 0.05 -0.04 1.46 1.48 1b4cA9 LYS 55 HG3 0.01 -0.00 0.03 -0.04 1.46 1.46 1b4cA9 LYS 55 HD2 0.01 -0.01 0.01 -0.04 1.69 1.67 1b4cA9 LYS 55 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1b4cA9 LYS 55 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1b4cA9 LYS 55 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1b4cA9 VAL 56 H 0.02 0.39 -0.43 -0.55 8.24 7.67 1b4cA9 VAL 56 HA 0.06 0.01 0.44 -0.75 4.13 3.88 1b4cA9 VAL 56 HB 0.00 0.17 0.18 -0.04 2.12 2.44 1b4cA9 VAL 56 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.78 1b4cA9 VAL 56 HG23 0.06 0.05 -0.05 -0.04 0.95 0.97 1b4cA9 MET 57 H -0.02 0.56 -0.03 -0.55 8.47 8.44 1b4cA9 MET 57 HA -0.07 -0.05 0.34 -0.75 4.52 3.99 1b4cA9 MET 57 HB2 -0.02 0.16 0.10 -0.04 2.15 2.35 1b4cA9 MET 57 HB3 -0.03 -0.05 0.05 -0.04 2.03 1.96 1b4cA9 MET 57 HG2 -0.02 0.07 0.10 -0.04 2.63 2.74 1b4cA9 MET 57 HG3 -0.02 0.01 0.02 -0.04 2.56 2.53 1b4cA9 MET 57 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.02 1b4cA9 GLU 58 H -0.02 0.23 -0.87 -0.55 8.60 7.39 1b4cA9 GLU 58 HA -0.02 0.06 0.62 -0.75 4.29 4.19 1b4cA9 GLU 58 HB2 0.00 0.08 0.11 -0.04 2.09 2.24 1b4cA9 GLU 58 HB3 -0.00 -0.03 -0.02 -0.04 1.99 1.89 1b4cA9 GLU 58 HG2 -0.01 0.01 -0.10 -0.04 2.34 2.20 1b4cA9 GLU 58 HG3 -0.00 -0.02 -0.04 -0.04 2.34 2.23 1b4cA9 THR 59 H -0.01 0.55 0.03 -0.55 8.28 8.30 1b4cA9 THR 59 HA 0.04 0.07 0.46 -0.75 4.39 4.19 1b4cA9 THR 59 HB 0.13 -0.05 0.13 -0.04 4.32 4.49 1b4cA9 THR 59 HG23 0.26 -0.02 -0.04 -0.04 1.22 1.39 1b4cA9 LEU 60 H -0.21 0.70 -0.03 -0.55 8.37 8.28 1b4cA9 LEU 60 HA -0.39 -0.01 0.33 -0.75 4.35 3.53 1b4cA9 LEU 60 HB2 -0.22 0.11 0.06 -0.04 1.64 1.54 1b4cA9 LEU 60 HB3 -0.21 -0.06 -0.07 -0.04 1.64 1.27 1b4cA9 LEU 60 HG -0.66 -0.06 -0.02 -0.04 1.64 0.85 1b4cA9 LEU 60 HD13 -1.05 0.05 -0.05 -0.04 0.93 -0.16 1b4cA9 LEU 60 HD23 -0.21 -0.00 -0.11 -0.04 0.89 0.53 1b4cA9 ASP 61 H -0.09 0.41 -0.27 -0.55 8.40 7.89 1b4cA9 ASP 61 HA -0.05 -0.11 0.32 -0.75 4.63 4.03 1b4cA9 ASP 61 HB2 -0.04 0.14 0.20 -0.04 2.71 2.96 1b4cA9 ASP 61 HB3 -0.03 0.11 0.08 -0.04 2.70 2.82 1b4cA9 GLU 62 H -0.04 0.26 -1.23 -0.55 8.60 7.04 1b4cA9 GLU 62 HA -0.00 0.03 0.77 -0.75 4.29 4.33 1b4cA9 GLU 62 HB2 0.01 0.14 0.23 -0.04 2.09 2.42 1b4cA9 GLU 62 HB3 0.02 -0.12 0.21 -0.04 1.99 2.05 1b4cA9 GLU 62 HG2 -0.01 0.02 -0.11 -0.04 2.34 2.20 1b4cA9 GLU 62 HG3 0.01 -0.08 -0.02 -0.04 2.34 2.21 1b4cA9 ASP 63 H -0.02 0.35 -0.49 -0.55 8.40 7.69 1b4cA9 ASP 63 HA 0.03 0.05 0.39 -0.75 4.63 4.35 1b4cA9 ASP 63 HB2 -0.02 0.09 0.16 -0.04 2.71 2.90 1b4cA9 ASP 63 HB3 -0.00 -0.02 0.10 -0.04 2.70 2.73 1b4cA9 GLY 64 H 0.01 0.10 -0.50 -0.55 8.43 7.48 1b4cA9 GLY 64 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 1b4cA9 GLY 64 HA3 0.02 0.14 0.28 -0.51 4.01 3.95 1b4cA9 ASP 65 H 0.03 -0.01 -1.29 -0.55 8.40 6.58 1b4cA9 ASP 65 HA 0.02 0.22 0.85 -0.75 4.63 4.96 1b4cA9 ASP 65 HB2 0.04 0.13 0.09 -0.04 2.71 2.92 1b4cA9 ASP 65 HB3 0.03 -0.11 0.05 -0.04 2.70 2.64 1b4cA9 GLY 66 H 0.01 0.00 -0.11 -0.55 8.43 7.80 1b4cA9 GLY 66 HA2 0.01 -0.02 0.30 -0.51 4.01 3.79 1b4cA9 GLY 66 HA3 0.01 0.26 0.71 -0.51 4.01 4.49 1b4cA9 GLU 67 H 0.02 0.20 -0.50 -0.55 8.60 7.77 1b4cA9 GLU 67 HA 0.02 0.07 0.66 -0.75 4.29 4.29 1b4cA9 GLU 67 HB2 0.02 0.01 -0.06 -0.04 2.09 2.02 1b4cA9 GLU 67 HB3 0.03 -0.03 -0.14 -0.04 1.99 1.80 1b4cA9 GLU 67 HG2 0.02 -0.02 -0.14 -0.04 2.34 2.16 1b4cA9 GLU 67 HG3 0.02 0.18 -0.17 -0.04 2.34 2.33 1b4cA9 CYS 68 H 0.03 0.60 0.27 -0.55 8.50 8.86 1b4cA9 CYS 68 HA 0.07 0.09 0.90 -0.75 4.58 4.88 1b4cA9 CYS 68 HB2 0.06 0.06 0.03 -0.04 2.97 3.08 1b4cA9 CYS 68 HB3 0.11 -0.01 0.02 -0.04 2.97 3.05 1b4cA9 ASP 69 H 0.06 0.13 0.18 -0.55 8.40 8.22 1b4cA9 ASP 69 HA 0.02 0.21 0.68 -0.75 4.63 4.78 1b4cA9 ASP 69 HB2 -0.03 -0.08 0.27 -0.04 2.71 2.83 1b4cA9 ASP 69 HB3 -0.01 0.15 0.14 -0.04 2.70 2.93 1b4cA9 PHE 70 H 0.07 0.26 0.22 -0.55 8.34 8.33 1b4cA9 PHE 70 HA 0.12 0.16 0.54 -0.75 4.62 4.68 1b4cA9 PHE 70 HB2 -0.05 0.11 0.13 -0.04 3.15 3.29 1b4cA9 PHE 70 HB3 -0.04 0.01 0.08 -0.04 3.06 3.07 1b4cA9 PHE 70 HD2 -0.48 -0.01 -0.13 -0.04 7.28 6.63 1b4cA9 PHE 70 HE2 -0.72 0.03 -0.05 -0.04 7.38 6.60 1b4cA9 PHE 70 HZ -0.00 0.03 -0.07 -0.04 7.32 7.24 1b4cA9 GLN 71 H 0.15 0.11 -0.01 -0.55 8.47 8.17 1b4cA9 GLN 71 HA 0.15 0.11 0.41 -0.75 4.36 4.28 1b4cA9 GLN 71 HB2 0.05 0.05 0.13 -0.04 2.15 2.35 1b4cA9 GLN 71 HB3 0.04 -0.01 0.06 -0.04 2.02 2.06 1b4cA9 GLN 71 HG2 0.01 0.01 -0.11 -0.04 2.40 2.26 1b4cA9 GLN 71 HG3 0.03 0.01 0.08 -0.04 2.39 2.47 1b4cA9 GLN 71 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 1b4cA9 GLN 71 HE22 -0.00 0.04 -0.00 -0.04 7.69 7.68 1b4cA9 GLU 72 H 0.10 0.05 -0.47 -0.55 8.60 7.73 1b4cA9 GLU 72 HA -0.01 0.09 0.43 -0.75 4.29 4.05 1b4cA9 GLU 72 HB2 0.16 0.08 0.03 -0.04 2.09 2.32 1b4cA9 GLU 72 HB3 0.30 0.05 0.03 -0.04 1.99 2.33 1b4cA9 GLU 72 HG2 0.06 -0.10 0.01 -0.04 2.34 2.27 1b4cA9 GLU 72 HG3 0.10 0.03 0.09 -0.04 2.34 2.52 1b4cA9 PHE 73 H 0.17 0.19 -0.55 -0.55 8.34 7.60 1b4cA9 PHE 73 HA 0.04 0.03 0.46 -0.75 4.62 4.40 1b4cA9 PHE 73 HB2 -0.14 0.02 0.06 -0.04 3.15 3.04 1b4cA9 PHE 73 HB3 -0.55 0.13 0.19 -0.04 3.06 2.79 1b4cA9 PHE 73 HD2 -0.51 -0.01 -0.05 -0.04 7.28 6.66 1b4cA9 PHE 73 HE2 -0.05 0.01 -0.07 -0.04 7.38 7.24 1b4cA9 PHE 73 HZ -0.03 0.04 -0.07 -0.04 7.32 7.22 1b4cA9 MET 74 H 0.04 0.44 -0.12 -0.55 8.47 8.29 1b4cA9 MET 74 HA -0.28 0.07 0.45 -0.75 4.52 4.00 1b4cA9 MET 74 HB2 0.07 0.06 0.19 -0.04 2.15 2.42 1b4cA9 MET 74 HB3 -0.02 0.00 -0.01 -0.04 2.03 1.96 1b4cA9 MET 74 HG2 0.24 -0.01 -0.01 -0.04 2.63 2.82 1b4cA9 MET 74 HG3 0.23 -0.01 0.00 -0.04 2.56 2.74 1b4cA9 MET 74 HE3 0.07 0.01 -0.04 -0.04 2.10 2.09 1b4cA9 ALA 75 H -0.08 0.47 -0.04 -0.55 8.40 8.20 1b4cA9 ALA 75 HA -0.14 0.02 0.37 -0.75 4.34 3.84 1b4cA9 ALA 75 HB3 -0.24 0.01 0.08 -0.04 1.41 1.22 1b4cA9 PHE 76 H -0.10 0.52 -0.27 -0.55 8.34 7.94 1b4cA9 PHE 76 HA -0.07 0.01 0.45 -0.75 4.62 4.26 1b4cA9 PHE 76 HB2 -0.06 0.18 0.14 -0.04 3.15 3.36 1b4cA9 PHE 76 HB3 -0.06 -0.04 -0.04 -0.04 3.06 2.88 1b4cA9 PHE 76 HD2 -0.01 0.04 -0.01 -0.04 7.28 7.26 1b4cA9 PHE 76 HE2 -0.00 -0.01 -0.05 -0.04 7.38 7.27 1b4cA9 PHE 76 HZ -0.00 0.07 -0.13 -0.04 7.32 7.21 1b4cA9 VAL 77 H -0.22 0.53 -0.27 -0.55 8.24 7.73 1b4cA9 VAL 77 HA -0.21 -0.01 0.41 -0.75 4.13 3.56 1b4cA9 VAL 77 HB -0.50 0.12 0.24 -0.04 2.12 1.94 1b4cA9 VAL 77 HG13 -0.30 -0.03 -0.07 -0.04 0.97 0.54 1b4cA9 VAL 77 HG23 -1.35 -0.06 0.01 -0.04 0.95 -0.49 1b4cA9 SER 78 H -0.16 0.51 -0.35 -0.55 8.46 7.92 1b4cA9 SER 78 HA -0.16 0.03 0.49 -0.75 4.49 4.08 1b4cA9 SER 78 HB2 -0.10 0.05 0.12 -0.04 3.95 3.99 1b4cA9 SER 78 HB3 -0.09 -0.05 0.03 -0.04 3.93 3.78 1b4cA9 MET 79 H -0.08 0.54 0.02 -0.55 8.47 8.41 1b4cA9 MET 79 HA -0.03 0.01 0.31 -0.75 4.52 4.06 1b4cA9 MET 79 HB2 0.05 0.08 0.14 -0.04 2.15 2.38 1b4cA9 MET 79 HB3 0.03 -0.03 -0.02 -0.04 2.03 1.96 1b4cA9 MET 79 HG2 -0.04 -0.03 0.03 -0.04 2.63 2.55 1b4cA9 MET 79 HG3 -0.09 0.12 0.10 -0.04 2.56 2.64 1b4cA9 MET 79 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.03 1b4cA9 VAL 80 H -0.04 0.41 -0.45 -0.55 8.24 7.61 1b4cA9 VAL 80 HA -0.02 0.02 0.46 -0.75 4.13 3.84 1b4cA9 VAL 80 HB -0.07 0.09 0.11 -0.04 2.12 2.21 1b4cA9 VAL 80 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.78 1b4cA9 VAL 80 HG23 0.01 0.01 -0.01 -0.04 0.95 0.91 1b4cA9 THR 81 H -0.16 0.46 -0.03 -0.55 8.28 8.00 1b4cA9 THR 81 HA -0.30 0.01 0.45 -0.75 4.39 3.80 1b4cA9 THR 81 HB -0.30 -0.01 0.17 -0.04 4.32 4.14 1b4cA9 THR 81 HG23 -0.67 -0.03 0.02 -0.04 1.22 0.50 1b4cA9 THR 82 H -0.12 1.03 -0.06 -0.55 8.28 8.58 1b4cA9 THR 82 HA 0.03 0.05 0.49 -0.75 4.39 4.20 1b4cA9 THR 82 HB 0.05 -0.07 0.01 -0.04 4.32 4.27 1b4cA9 THR 82 HG23 -0.03 -0.04 -0.02 -0.04 1.22 1.09 1b4cA9 ALA 83 H -0.03 0.23 -0.61 -0.55 8.40 7.45 1b4cA9 ALA 83 HA 0.02 -0.11 0.36 -0.75 4.34 3.86 1b4cA9 ALA 83 HB3 0.01 0.03 0.13 -0.04 1.41 1.53 1b4cA9 CYS 84 H 0.03 0.29 -0.54 -0.55 8.50 7.73 1b4cA9 CYS 84 HA 0.07 -0.30 0.62 -0.75 4.58 4.22 1b4cA9 CYS 84 HB2 0.07 0.10 0.23 -0.04 2.97 3.33 1b4cA9 CYS 84 HB3 0.09 0.13 0.21 -0.04 2.97 3.36 1b4cA9 HIS 85 H 0.15 -0.09 0.17 -0.55 8.41 8.11 1b4cA9 HIS 85 HA 0.03 0.09 0.34 -0.75 4.63 4.33 1b4cA9 HIS 85 HB2 0.01 -0.05 0.17 -0.04 3.26 3.36 1b4cA9 HIS 85 HB3 0.01 0.08 -0.01 -0.04 3.20 3.23 1b4cA9 HIS 85 HD2 -0.00 0.05 0.04 -0.04 6.97 7.02 1b4cA9 HIS 85 HE1 0.00 0.02 0.05 -0.04 7.75 7.79 1b4cA9 GLU 86 H -1.28 0.08 0.11 -0.55 8.60 6.96 1b4cA9 GLU 86 HA -0.44 0.05 0.41 -0.75 4.29 3.56 1b4cA9 GLU 86 HB2 -0.18 -0.09 0.12 -0.04 2.09 1.89 1b4cA9 GLU 86 HB3 -0.32 0.05 0.16 -0.04 1.99 1.83 1b4cA9 GLU 86 HG2 -1.44 -0.01 0.16 -0.04 2.34 1.00 1b4cA9 GLU 86 HG3 -0.36 0.05 0.11 -0.04 2.34 2.09 1b4cA9 PHE 87 H -0.62 0.32 0.34 -0.55 8.34 7.82 1b4cA9 PHE 87 HA -0.06 0.07 0.21 -0.75 4.62 4.08 1b4cA9 PHE 87 HB2 -0.10 -0.06 0.00 -0.04 3.15 2.95 1b4cA9 PHE 87 HB3 -0.09 0.14 0.11 -0.04 3.06 3.18 1b4cA9 PHE 87 HD2 -0.39 0.20 -0.01 -0.04 7.28 7.04 1b4cA9 PHE 87 HE2 -0.57 0.01 -0.00 -0.04 7.38 6.78 1b4cA9 PHE 87 HZ -0.18 -0.03 -0.01 -0.04 7.32 7.06 1b4cA9 PHE 88 H -1.12 -0.01 -0.51 -0.55 8.34 6.15 1b4cA9 PHE 88 HA 0.03 0.03 0.33 -0.75 4.62 4.26 1b4cA9 PHE 88 HB2 -0.24 -0.03 -0.00 -0.04 3.15 2.85 1b4cA9 PHE 88 HB3 -0.09 0.02 0.01 -0.04 3.06 2.95 1b4cA9 PHE 88 HD2 -0.24 -0.00 0.02 -0.04 7.28 7.01 1b4cA9 PHE 88 HE2 -0.08 0.01 0.00 -0.04 7.38 7.26 1b4cA9 PHE 88 HZ 0.15 0.00 -0.00 -0.04 7.32 7.43 1b4cA9 GLU 89 H -0.01 0.32 -0.41 -0.55 8.60 7.95 1b4cA9 GLU 89 HA 0.07 0.09 0.52 -0.75 4.29 4.21 1b4cA9 GLU 89 HB2 -0.02 -0.09 0.06 -0.04 2.09 2.00 1b4cA9 GLU 89 HB3 -0.03 0.05 0.15 -0.04 1.99 2.12 1b4cA9 GLU 89 HG2 0.03 0.03 -0.10 -0.04 2.34 2.25 1b4cA9 GLU 89 HG3 0.02 -0.00 -0.02 -0.04 2.34 2.30 1b4cA9 HIS 90 H 0.18 0.46 -0.12 -0.55 8.41 8.38 1b4cA9 HIS 90 HA 0.05 0.01 0.48 -0.75 4.63 4.42 1b4cA9 HIS 90 HB2 0.08 0.14 0.09 -0.04 3.26 3.53 1b4cA9 HIS 90 HB3 0.06 -0.02 0.14 -0.04 3.20 3.34 1b4cA9 HIS 90 HD2 0.06 0.01 -0.00 -0.04 6.97 6.99 1b4cA9 HIS 90 HE1 0.02 -0.03 -0.08 -0.04 7.75 7.63 1b4cA9 GLU 91 H -0.17 0.13 0.09 -0.55 8.60 8.10 1b4cA9 GLU 91 HA 0.08 0.08 0.13 -0.75 4.29 3.82 1b4cA9 GLU 91 HB2 -0.04 -0.01 0.08 -0.04 2.09 2.08 1b4cA9 GLU 91 HB3 0.04 -0.00 0.06 -0.04 1.99 2.05 1b4cA9 GLU 91 HG2 0.01 0.00 0.01 -0.04 2.34 2.33 1b4cA9 GLU 91 HG3 -0.04 0.05 0.06 -0.04 2.34 2.38