============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 7 1.000 -228.125 77.891 59.799 -99.200 -91.000 PHE 8 1.000 -225.192 79.268 52.001 -99.200 -91.000 HIS 12 0.900 -238.617 87.552 54.767 -99.200 -91.000 TYR 44 0.840 -223.009 103.200 60.551 -99.200 -91.000 TYR 46 0.840 -230.807 95.239 54.791 -99.200 -91.000 TYR 57 0.840 -233.093 94.163 66.880 -99.200 -91.000 PHE 89 1.000 -228.971 72.103 62.024 -99.200 -91.000 TRP 95 1.040 -238.921 76.170 60.599 -99.200 -91.000 TRP6 95 1.020 -237.775 77.619 59.144 -99.200 -91.000 PHE 101 1.000 -234.608 80.123 61.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2byfA13 SER 1 HA -0.05 -0.11 0.19 -0.75 4.49 3.78 2byfA13 SER 1 HB2 -0.03 0.01 -0.00 -0.04 3.95 3.89 2byfA13 SER 1 HB3 -0.04 -0.01 0.03 -0.04 3.93 3.87 2byfA13 SER 2 H -0.05 0.09 0.12 -0.55 8.46 8.07 2byfA13 SER 2 HA -0.03 0.27 0.76 -0.75 4.49 4.73 2byfA13 SER 2 HB2 -0.03 0.19 -0.15 -0.04 3.95 3.92 2byfA13 SER 2 HB3 -0.04 -0.07 0.04 -0.04 3.93 3.82 2byfA13 GLU 3 H -0.03 0.20 0.17 -0.55 8.60 8.39 2byfA13 GLU 3 HA -0.04 0.27 0.95 -0.75 4.29 4.72 2byfA13 GLU 3 HB2 -0.03 0.05 0.17 -0.04 2.09 2.24 2byfA13 GLU 3 HB3 -0.03 0.05 0.03 -0.04 1.99 1.99 2byfA13 GLU 3 HG2 -0.03 -0.05 0.06 -0.04 2.34 2.28 2byfA13 GLU 3 HG3 -0.03 0.03 -0.13 -0.04 2.34 2.17 2byfA13 GLU 4 H -0.04 0.01 0.01 -0.55 8.60 8.04 2byfA13 GLU 4 HA -0.04 0.22 0.70 -0.75 4.29 4.42 2byfA13 GLU 4 HB2 -0.03 0.06 0.14 -0.04 2.09 2.22 2byfA13 GLU 4 HB3 -0.03 0.01 0.08 -0.04 1.99 2.01 2byfA13 GLU 4 HG2 -0.03 -0.08 0.03 -0.04 2.34 2.23 2byfA13 GLU 4 HG3 -0.04 0.02 -0.24 -0.04 2.34 2.03 2byfA13 GLU 5 H -0.05 0.03 -0.60 -0.55 8.60 7.44 2byfA13 GLU 5 HA -0.07 0.21 0.74 -0.75 4.29 4.42 2byfA13 GLU 5 HB2 -0.10 -0.12 -0.00 -0.04 2.09 1.82 2byfA13 GLU 5 HB3 -0.08 0.06 -0.05 -0.04 1.99 1.87 2byfA13 GLU 5 HG2 -0.06 -0.12 -0.18 -0.04 2.34 1.94 2byfA13 GLU 5 HG3 -0.06 0.03 0.15 -0.04 2.34 2.42 2byfA13 SER 6 H -0.06 0.37 0.17 -0.55 8.46 8.39 2byfA13 SER 6 HA -0.07 0.11 0.69 -0.75 4.49 4.46 2byfA13 SER 6 HB2 -0.24 0.03 -0.11 -0.04 3.95 3.59 2byfA13 SER 6 HB3 -0.12 0.08 -0.25 -0.04 3.93 3.60 2byfA13 PHE 7 H -0.15 0.90 0.29 -0.55 8.34 8.83 2byfA13 PHE 7 HA -0.10 0.18 0.81 -0.75 4.62 4.75 2byfA13 PHE 7 HB2 0.06 0.05 0.06 -0.04 3.15 3.29 2byfA13 PHE 7 HB3 -0.09 -0.09 -0.20 -0.04 3.06 2.63 2byfA13 PHE 7 HD2 -0.00 0.01 -0.53 -0.04 7.28 6.72 2byfA13 PHE 7 HE2 -0.04 0.07 -0.22 -0.04 7.38 7.15 2byfA13 PHE 7 HZ -0.24 -0.09 -0.23 -0.04 7.32 6.72 2byfA13 PHE 8 H 0.28 0.16 0.15 -0.55 8.34 8.37 2byfA13 PHE 8 HA -0.19 0.19 0.84 -0.75 4.62 4.70 2byfA13 PHE 8 HB2 0.05 -0.03 0.14 -0.04 3.15 3.27 2byfA13 PHE 8 HB3 -0.00 0.07 -0.04 -0.04 3.06 3.05 2byfA13 PHE 8 HD2 -0.00 0.06 -0.04 -0.04 7.28 7.25 2byfA13 PHE 8 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.27 2byfA13 PHE 8 HZ -0.01 0.00 -0.06 -0.04 7.32 7.21 2byfA13 VAL 9 H -0.10 0.77 0.36 -0.55 8.24 8.72 2byfA13 VAL 9 HA 0.18 0.15 0.91 -0.75 4.13 4.62 2byfA13 VAL 9 HB -0.08 -0.03 0.00 -0.04 2.12 1.97 2byfA13 VAL 9 HG13 0.18 0.01 -0.19 -0.04 0.97 0.93 2byfA13 VAL 9 HG23 -0.64 -0.01 -0.19 -0.04 0.95 0.07 2byfA13 GLN 10 H 0.24 0.20 0.14 -0.55 8.47 8.50 2byfA13 GLN 10 HA 0.06 0.27 0.90 -0.75 4.36 4.83 2byfA13 GLN 10 HB2 0.12 0.01 0.24 -0.04 2.15 2.48 2byfA13 GLN 10 HB3 -0.01 0.01 -0.03 -0.04 2.02 1.95 2byfA13 GLN 10 HG2 0.05 0.04 -0.07 -0.04 2.40 2.37 2byfA13 GLN 10 HG3 0.12 -0.03 -0.09 -0.04 2.39 2.35 2byfA13 GLN 10 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.88 2byfA13 GLN 10 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 2byfA13 VAL 11 H 0.05 0.93 0.12 -0.55 8.24 8.79 2byfA13 VAL 11 HA 0.20 0.46 1.23 -0.75 4.13 5.26 2byfA13 VAL 11 HB 0.20 -0.12 0.02 -0.04 2.12 2.18 2byfA13 VAL 11 HG13 0.02 -0.03 -0.02 -0.04 0.97 0.91 2byfA13 VAL 11 HG23 0.11 -0.02 -0.15 -0.04 0.95 0.84 2byfA13 HIS 12 H 0.25 0.25 0.20 -0.55 8.41 8.57 2byfA13 HIS 12 HA 0.10 0.10 0.79 -0.75 4.63 4.87 2byfA13 HIS 12 HB2 0.08 -0.16 0.13 -0.04 3.26 3.27 2byfA13 HIS 12 HB3 0.07 0.19 0.07 -0.04 3.20 3.49 2byfA13 HIS 12 HD2 0.05 -0.03 -0.12 -0.04 6.97 6.82 2byfA13 HIS 12 HE1 0.02 -0.01 -0.11 -0.04 7.75 7.60 2byfA13 ASP 13 H 0.22 0.61 0.39 -0.55 8.40 9.07 2byfA13 ASP 13 HA 0.16 0.17 0.99 -0.75 4.63 5.19 2byfA13 ASP 13 HB2 0.12 0.04 0.02 -0.04 2.71 2.84 2byfA13 ASP 13 HB3 0.38 0.16 0.07 -0.04 2.70 3.27 2byfA13 VAL 14 H 0.15 0.10 0.19 -0.55 8.24 8.13 2byfA13 VAL 14 HA 0.08 0.12 0.55 -0.75 4.13 4.13 2byfA13 VAL 14 HB 0.09 -0.02 0.07 -0.04 2.12 2.22 2byfA13 VAL 14 HG13 0.04 -0.01 0.02 -0.04 0.97 0.98 2byfA13 VAL 14 HG23 0.09 0.00 0.06 -0.04 0.95 1.06 2byfA13 SER 15 H 0.18 -0.09 -0.10 -0.55 8.46 7.91 2byfA13 SER 15 HA 0.02 0.08 0.37 -0.75 4.49 4.20 2byfA13 SER 15 HB2 0.12 0.00 0.01 -0.04 3.95 4.04 2byfA13 SER 15 HB3 -0.02 0.07 0.10 -0.04 3.93 4.04 2byfA13 PRO 16 HA -0.08 0.14 0.35 -0.51 4.44 4.34 2byfA13 PRO 16 HB2 -0.10 -0.16 0.18 -0.04 2.28 2.15 2byfA13 PRO 16 HB3 -0.06 0.06 0.10 -0.04 2.02 2.08 2byfA13 PRO 16 HG2 -0.06 0.04 0.05 -0.04 2.03 2.02 2byfA13 PRO 16 HG3 -0.04 0.06 0.06 -0.04 2.03 2.07 2byfA13 PRO 16 HD2 -0.13 0.13 0.05 -0.04 3.68 3.69 2byfA13 PRO 16 HD3 -0.04 0.11 0.19 -0.04 3.65 3.87 2byfA13 GLU 17 H -0.12 0.12 0.03 -0.55 8.60 8.08 2byfA13 GLU 17 HA -0.09 -0.00 0.38 -0.75 4.29 3.82 2byfA13 GLU 17 HB2 -0.26 -0.01 -0.10 -0.04 2.09 1.68 2byfA13 GLU 17 HB3 -0.66 0.21 0.33 -0.04 1.99 1.83 2byfA13 GLU 17 HG2 0.04 0.02 -0.04 -0.04 2.34 2.31 2byfA13 GLU 17 HG3 0.00 0.01 -0.18 -0.04 2.34 2.13 2byfA13 GLN 18 H -0.26 0.69 -0.15 -0.55 8.47 8.20 2byfA13 GLN 18 HA 0.02 0.10 0.49 -0.75 4.36 4.21 2byfA13 GLN 18 HB2 0.06 0.06 -0.10 -0.04 2.15 2.12 2byfA13 GLN 18 HB3 0.19 -0.01 0.03 -0.04 2.02 2.19 2byfA13 GLN 18 HG2 0.07 -0.01 0.04 -0.04 2.40 2.46 2byfA13 GLN 18 HG3 0.08 -0.04 -0.15 -0.04 2.39 2.23 2byfA13 GLN 18 HE21 0.02 0.02 0.03 -0.04 6.97 7.01 2byfA13 GLN 18 HE22 0.02 -0.03 0.02 -0.04 7.69 7.66 2byfA13 PRO 19 HA 0.12 0.32 0.32 -0.51 4.44 4.70 2byfA13 PRO 19 HB2 0.17 -0.03 -0.05 -0.04 2.28 2.33 2byfA13 PRO 19 HB3 0.11 0.10 0.08 -0.04 2.02 2.27 2byfA13 PRO 19 HG2 0.05 0.01 0.01 -0.04 2.03 2.06 2byfA13 PRO 19 HG3 0.03 0.05 -0.01 -0.04 2.03 2.05 2byfA13 PRO 19 HD2 0.05 0.08 0.10 -0.04 3.68 3.86 2byfA13 PRO 19 HD3 0.01 0.13 -0.07 -0.04 3.65 3.68 2byfA13 LEU 20 H 0.07 0.08 -0.53 -0.55 8.37 7.45 2byfA13 LEU 20 HA -0.18 0.09 0.83 -0.75 4.35 4.34 2byfA13 LEU 20 HB2 -0.23 -0.00 -0.09 -0.04 1.64 1.27 2byfA13 LEU 20 HB3 -0.06 -0.01 0.05 -0.04 1.64 1.59 2byfA13 LEU 20 HG -0.11 -0.01 -0.41 -0.04 1.64 1.07 2byfA13 LEU 20 HD13 -0.71 -0.00 -0.29 -0.04 0.93 -0.11 2byfA13 LEU 20 HD23 -0.08 0.00 -0.09 -0.04 0.89 0.68 2byfA13 THR 21 H 0.02 0.42 -0.00 -0.55 8.28 8.18 2byfA13 THR 21 HA 0.04 0.10 0.62 -0.75 4.39 4.40 2byfA13 THR 21 HB -0.01 0.27 0.28 -0.04 4.32 4.82 2byfA13 THR 21 HG23 -0.12 -0.03 -0.17 -0.04 1.22 0.86 2byfA13 VAL 22 H 0.02 0.23 0.20 -0.55 8.24 8.14 2byfA13 VAL 22 HA 0.03 0.22 0.99 -0.75 4.13 4.62 2byfA13 VAL 22 HB 0.03 -0.02 0.20 -0.04 2.12 2.29 2byfA13 VAL 22 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.87 2byfA13 VAL 22 HG23 0.01 0.03 -0.04 -0.04 0.95 0.90 2byfA13 ILE 23 H 0.01 0.72 0.41 -0.55 8.25 8.85 2byfA13 ILE 23 HA -0.01 0.21 0.90 -0.75 4.18 4.52 2byfA13 ILE 23 HB -0.11 -0.05 0.02 -0.04 1.89 1.71 2byfA13 ILE 23 HG12 -0.04 0.13 -0.03 -0.04 1.49 1.50 2byfA13 ILE 23 HG13 -0.12 -0.12 -0.09 -0.04 1.21 0.84 2byfA13 ILE 23 HG23 -0.07 0.01 -0.19 -0.04 0.93 0.65 2byfA13 ILE 23 HD13 -0.09 -0.01 -0.12 -0.04 0.88 0.61 2byfA13 LYS 24 H -0.12 0.23 0.12 -0.55 8.42 8.09 2byfA13 LYS 24 HA -0.42 0.20 1.01 -0.75 4.32 4.35 2byfA13 LYS 24 HB2 -0.28 -0.01 -0.05 -0.04 1.87 1.50 2byfA13 LYS 24 HB3 -0.27 -0.00 0.12 -0.04 1.79 1.59 2byfA13 LYS 24 HG2 -0.60 0.04 -0.20 -0.04 1.46 0.67 2byfA13 LYS 24 HG3 -1.63 -0.03 -0.20 -0.04 1.46 -0.44 2byfA13 LYS 24 HD2 -0.50 0.00 -0.09 -0.04 1.69 1.06 2byfA13 LYS 24 HD3 -0.33 -0.00 -0.10 -0.04 1.68 1.21 2byfA13 LYS 24 HE2 -0.42 -0.04 -0.28 -0.04 2.99 2.21 2byfA13 LYS 24 HE3 -1.11 -0.01 -0.17 -0.04 2.99 1.65 2byfA13 ALA 25 H -0.67 0.51 0.23 -0.55 8.40 7.93 2byfA13 ALA 25 HA -0.20 0.21 0.87 -0.75 4.34 4.46 2byfA13 ALA 25 HB3 -0.33 -0.02 0.01 -0.04 1.41 1.03 2byfA13 PRO 26 HA -0.02 0.35 0.59 -0.51 4.44 4.86 2byfA13 PRO 26 HB2 -0.02 -0.21 0.06 -0.04 2.28 2.08 2byfA13 PRO 26 HB3 -0.04 0.24 0.18 -0.04 2.02 2.36 2byfA13 PRO 26 HG2 -0.03 -0.03 0.12 -0.04 2.03 2.05 2byfA13 PRO 26 HG3 -0.05 0.16 0.13 -0.04 2.03 2.23 2byfA13 PRO 26 HD2 -0.02 -0.03 0.25 -0.04 3.68 3.85 2byfA13 PRO 26 HD3 -0.09 0.22 0.28 -0.04 3.65 4.03 2byfA13 ARG 27 H -0.02 0.27 -0.14 -0.55 8.46 8.02 2byfA13 ARG 27 HA -0.20 0.11 0.20 -0.75 4.34 3.69 2byfA13 ARG 27 HB2 -0.29 -0.02 -0.03 -0.04 1.90 1.52 2byfA13 ARG 27 HB3 -0.87 0.06 0.07 -0.04 1.80 1.02 2byfA13 ARG 27 HG2 -0.03 0.03 -0.23 -0.04 1.67 1.39 2byfA13 ARG 27 HG3 -0.05 -0.12 -0.29 -0.04 1.67 1.17 2byfA13 ARG 27 HD2 -0.17 -0.03 -0.01 -0.04 3.22 2.96 2byfA13 ARG 27 HD3 -0.34 0.02 -0.02 -0.04 3.22 2.83 2byfA13 VAL 28 H -0.06 -0.07 -0.92 -0.55 8.24 6.64 2byfA13 VAL 28 HA -0.09 0.21 0.84 -0.75 4.13 4.33 2byfA13 VAL 28 HB -0.05 0.02 0.08 -0.04 2.12 2.13 2byfA13 VAL 28 HG13 -0.10 0.01 -0.12 -0.04 0.97 0.72 2byfA13 VAL 28 HG23 -0.04 -0.01 -0.14 -0.04 0.95 0.71 2byfA13 SER 29 H 0.05 0.49 -0.08 -0.55 8.46 8.38 2byfA13 SER 29 HA -0.01 -0.01 0.45 -0.75 4.49 4.18 2byfA13 SER 29 HB2 0.00 -0.06 0.08 -0.04 3.95 3.93 2byfA13 SER 29 HB3 0.03 0.03 0.21 -0.04 3.93 4.17 2byfA13 THR 30 H -0.02 0.15 0.30 -0.55 8.28 8.16 2byfA13 THR 30 HA -0.04 -0.14 1.04 -0.75 4.39 4.48 2byfA13 THR 30 HB -0.01 0.18 0.15 -0.04 4.32 4.60 2byfA13 THR 30 HG23 -0.01 0.01 0.10 -0.04 1.22 1.28 2byfA13 ALA 31 H -0.00 0.10 0.16 -0.55 8.40 8.11 2byfA13 ALA 31 HA -0.01 0.07 0.23 -0.75 4.34 3.88 2byfA13 ALA 31 HB3 0.05 0.07 0.12 -0.04 1.41 1.62 2byfA13 GLN 32 H 0.01 0.43 0.09 -0.55 8.47 8.45 2byfA13 GLN 32 HA 0.01 0.14 0.32 -0.75 4.36 4.09 2byfA13 GLN 32 HB2 0.01 0.11 0.24 -0.04 2.15 2.48 2byfA13 GLN 32 HB3 -0.00 -0.00 0.03 -0.04 2.02 2.01 2byfA13 GLN 32 HG2 0.02 0.09 0.10 -0.04 2.40 2.57 2byfA13 GLN 32 HG3 0.01 -0.02 0.05 -0.04 2.39 2.40 2byfA13 GLN 32 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.90 2byfA13 GLN 32 HE22 0.00 0.00 -0.03 -0.04 7.69 7.63 2byfA13 ASP 33 H -0.02 0.18 -0.42 -0.55 8.40 7.59 2byfA13 ASP 33 HA -0.03 0.13 0.43 -0.75 4.63 4.40 2byfA13 ASP 33 HB2 -0.02 -0.12 0.31 -0.04 2.71 2.84 2byfA13 ASP 33 HB3 -0.03 0.06 0.06 -0.04 2.70 2.74 2byfA13 VAL 34 H -0.04 0.57 0.11 -0.55 8.24 8.33 2byfA13 VAL 34 HA -0.07 0.04 0.41 -0.75 4.13 3.76 2byfA13 VAL 34 HB -0.07 -0.05 -0.01 -0.04 2.12 1.95 2byfA13 VAL 34 HG13 -0.06 0.03 -0.16 -0.04 0.97 0.74 2byfA13 VAL 34 HG23 -0.09 0.01 -0.05 -0.04 0.95 0.78 2byfA13 ILE 35 H -0.03 0.58 -0.31 -0.55 8.25 7.94 2byfA13 ILE 35 HA -0.08 0.02 0.42 -0.75 4.18 3.79 2byfA13 ILE 35 HB -0.03 0.17 0.16 -0.04 1.89 2.15 2byfA13 ILE 35 HG12 0.02 0.10 -0.08 -0.04 1.49 1.49 2byfA13 ILE 35 HG13 0.05 -0.03 -0.26 -0.04 1.21 0.93 2byfA13 ILE 35 HG23 -0.11 0.06 -0.10 -0.04 0.93 0.75 2byfA13 ILE 35 HD13 0.09 -0.04 -0.25 -0.04 0.88 0.63 2byfA13 GLN 36 H -0.07 0.46 -0.07 -0.55 8.47 8.25 2byfA13 GLN 36 HA -0.12 0.04 0.37 -0.75 4.36 3.89 2byfA13 GLN 36 HB2 -0.05 -0.02 0.16 -0.04 2.15 2.20 2byfA13 GLN 36 HB3 -0.05 0.12 0.25 -0.04 2.02 2.30 2byfA13 GLN 36 HG2 -0.04 -0.01 0.02 -0.04 2.40 2.33 2byfA13 GLN 36 HG3 -0.05 -0.00 -0.27 -0.04 2.39 2.02 2byfA13 GLN 36 HE21 -0.03 0.07 0.03 -0.04 6.97 6.99 2byfA13 GLN 36 HE22 -0.04 -0.02 0.00 -0.04 7.69 7.60 2byfA13 GLN 37 H -0.07 0.60 -0.09 -0.55 8.47 8.36 2byfA13 GLN 37 HA -0.07 0.04 0.49 -0.75 4.36 4.06 2byfA13 GLN 37 HB2 -0.07 0.04 0.10 -0.04 2.15 2.17 2byfA13 GLN 37 HB3 -0.08 0.08 0.10 -0.04 2.02 2.07 2byfA13 GLN 37 HG2 -0.09 0.01 -0.09 -0.04 2.40 2.19 2byfA13 GLN 37 HG3 -0.08 0.00 0.07 -0.04 2.39 2.35 2byfA13 GLN 37 HE21 -0.11 -0.02 -0.07 -0.04 6.97 6.73 2byfA13 GLN 37 HE22 -0.16 0.11 -0.26 -0.04 7.69 7.33 2byfA13 THR 38 H -0.10 0.57 -0.26 -0.55 8.28 7.94 2byfA13 THR 38 HA -0.12 0.03 0.47 -0.75 4.39 4.02 2byfA13 THR 38 HB -0.13 0.11 0.09 -0.04 4.32 4.35 2byfA13 THR 38 HG23 -0.09 -0.01 -0.03 -0.04 1.22 1.04 2byfA13 LEU 39 H -0.16 0.41 -0.21 -0.55 8.37 7.87 2byfA13 LEU 39 HA -0.15 0.02 0.41 -0.75 4.35 3.87 2byfA13 LEU 39 HB2 -0.14 0.08 0.26 -0.04 1.64 1.80 2byfA13 LEU 39 HB3 -0.10 0.01 -0.04 -0.04 1.64 1.48 2byfA13 LEU 39 HG -0.18 0.08 -0.06 -0.04 1.64 1.44 2byfA13 LEU 39 HD13 -0.65 0.02 -0.17 -0.04 0.93 0.09 2byfA13 LEU 39 HD23 -0.11 0.00 -0.41 -0.04 0.89 0.34 2byfA13 CYS 40 H -0.08 0.69 -0.05 -0.55 8.50 8.51 2byfA13 CYS 40 HA -0.04 0.02 0.43 -0.75 4.58 4.23 2byfA13 CYS 40 HB2 -0.04 -0.02 0.13 -0.04 2.97 2.99 2byfA13 CYS 40 HB3 -0.06 0.09 0.16 -0.04 2.97 3.13 2byfA13 LYS 41 H -0.09 0.45 -0.30 -0.55 8.42 7.93 2byfA13 LYS 41 HA -0.07 0.01 0.46 -0.75 4.32 3.97 2byfA13 LYS 41 HB2 -0.10 -0.02 0.10 -0.04 1.87 1.82 2byfA13 LYS 41 HB3 -0.14 0.06 0.24 -0.04 1.79 1.91 2byfA13 LYS 41 HG2 -0.15 -0.05 -0.06 -0.04 1.46 1.16 2byfA13 LYS 41 HG3 -0.25 -0.00 -0.25 -0.04 1.46 0.92 2byfA13 LYS 41 HD2 -0.08 0.00 0.12 -0.04 1.69 1.69 2byfA13 LYS 41 HD3 -0.07 -0.03 0.03 -0.04 1.68 1.56 2byfA13 LYS 41 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.92 2byfA13 LYS 41 HE3 -0.07 0.02 -0.07 -0.04 2.99 2.83 2byfA13 ALA 42 H -0.11 0.50 -0.35 -0.55 8.40 7.89 2byfA13 ALA 42 HA -0.13 0.10 0.59 -0.75 4.34 4.14 2byfA13 ALA 42 HB3 -0.16 -0.02 0.07 -0.04 1.41 1.27 2byfA13 LYS 43 H -0.02 0.34 -0.45 -0.55 8.42 7.73 2byfA13 LYS 43 HA -0.08 0.12 0.42 -0.75 4.32 4.03 2byfA13 LYS 43 HB2 0.09 -0.06 0.05 -0.04 1.87 1.90 2byfA13 LYS 43 HB3 -0.00 0.09 0.15 -0.04 1.79 1.98 2byfA13 LYS 43 HG2 0.03 0.39 0.14 -0.04 1.46 1.98 2byfA13 LYS 43 HG3 0.12 -0.11 0.14 -0.04 1.46 1.56 2byfA13 LYS 43 HD2 0.09 -0.08 0.04 -0.04 1.69 1.71 2byfA13 LYS 43 HD3 0.02 -0.02 0.12 -0.04 1.68 1.77 2byfA13 LYS 43 HE2 0.05 -0.06 0.05 -0.04 2.99 2.98 2byfA13 LYS 43 HE3 0.03 -0.07 0.05 -0.04 2.99 2.95 2byfA13 TYR 44 H -0.17 0.17 0.04 -0.55 8.29 7.78 2byfA13 TYR 44 HA 0.04 -0.04 0.31 -0.75 4.56 4.12 2byfA13 TYR 44 HB2 0.02 0.28 0.07 -0.04 3.06 3.40 2byfA13 TYR 44 HB3 0.03 -0.00 0.03 -0.04 2.98 3.00 2byfA13 TYR 44 HD2 0.02 0.04 -0.16 -0.04 7.15 7.00 2byfA13 TYR 44 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 2byfA13 SER 45 H 0.15 0.58 -1.40 -0.55 8.46 7.25 2byfA13 SER 45 HA 0.15 0.05 0.33 -0.75 4.49 4.27 2byfA13 SER 45 HB2 0.09 -0.20 0.06 -0.04 3.95 3.86 2byfA13 SER 45 HB3 0.19 0.01 0.01 -0.04 3.93 4.09 2byfA13 TYR 46 H 0.24 0.26 -0.07 -0.55 8.29 8.17 2byfA13 TYR 46 HA 0.03 0.22 0.67 -0.75 4.56 4.72 2byfA13 TYR 46 HB2 0.02 -0.00 0.09 -0.04 3.06 3.12 2byfA13 TYR 46 HB3 0.03 -0.07 0.13 -0.04 2.98 3.02 2byfA13 TYR 46 HD2 0.03 -0.17 -0.28 -0.04 7.15 6.69 2byfA13 TYR 46 HE2 0.03 0.03 -0.07 -0.04 6.85 6.80 2byfA13 SER 47 H 0.14 0.34 -1.27 -0.55 8.46 7.11 2byfA13 SER 47 HA 0.03 -0.04 0.18 -0.75 4.49 3.91 2byfA13 SER 47 HB2 0.03 -0.10 0.20 -0.04 3.95 4.04 2byfA13 SER 47 HB3 0.06 0.11 0.01 -0.04 3.93 4.07 2byfA13 ILE 48 H 0.05 0.34 -0.40 -0.55 8.25 7.69 2byfA13 ILE 48 HA 0.04 0.07 0.64 -0.75 4.18 4.18 2byfA13 ILE 48 HB -0.00 0.10 -0.01 -0.04 1.89 1.93 2byfA13 ILE 48 HG12 0.15 0.01 -0.17 -0.04 1.49 1.44 2byfA13 ILE 48 HG13 0.07 0.01 -0.03 -0.04 1.21 1.21 2byfA13 ILE 48 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 2byfA13 ILE 48 HD13 0.13 -0.01 -0.07 -0.04 0.88 0.90 2byfA13 LEU 49 H -0.04 0.38 -0.04 -0.55 8.37 8.12 2byfA13 LEU 49 HA -0.12 0.24 0.69 -0.75 4.35 4.40 2byfA13 LEU 49 HB2 -0.16 0.04 -0.07 -0.04 1.64 1.42 2byfA13 LEU 49 HB3 -0.22 0.03 0.03 -0.04 1.64 1.44 2byfA13 LEU 49 HG -1.11 0.05 -0.07 -0.04 1.64 0.47 2byfA13 LEU 49 HD13 -0.55 0.11 -0.13 -0.04 0.93 0.32 2byfA13 LEU 49 HD23 -0.26 -0.04 -0.34 -0.04 0.89 0.21 2byfA13 SER 50 H -0.01 0.03 0.12 -0.55 8.46 8.06 2byfA13 SER 50 HA -0.00 0.09 0.39 -0.75 4.49 4.22 2byfA13 SER 50 HB2 0.02 -0.04 0.09 -0.04 3.95 3.99 2byfA13 SER 50 HB3 0.00 0.02 0.05 -0.04 3.93 3.97 2byfA13 ASN 51 H 0.08 0.06 -0.28 -0.55 8.53 7.84 2byfA13 ASN 51 HA 0.06 0.24 0.86 -0.75 4.76 5.17 2byfA13 ASN 51 HB2 0.18 -0.03 0.06 -0.04 2.88 3.05 2byfA13 ASN 51 HB3 0.26 0.05 0.05 -0.04 2.79 3.11 2byfA13 ASN 51 HD21 0.02 -0.05 0.05 -0.04 7.03 7.02 2byfA13 ASN 51 HD22 -0.04 0.00 0.01 -0.04 7.74 7.67 2byfA13 PRO 52 HA -0.00 0.17 0.49 -0.51 4.44 4.58 2byfA13 PRO 52 HB2 -0.00 -0.01 0.04 -0.04 2.28 2.27 2byfA13 PRO 52 HB3 -0.02 0.06 0.05 -0.04 2.02 2.07 2byfA13 PRO 52 HG2 0.01 -0.03 -0.06 -0.04 2.03 1.91 2byfA13 PRO 52 HG3 -0.00 0.09 0.01 -0.04 2.03 2.08 2byfA13 PRO 52 HD2 0.03 0.04 0.11 -0.04 3.68 3.82 2byfA13 PRO 52 HD3 0.01 0.43 -0.35 -0.04 3.65 3.70 2byfA13 ASN 53 H 0.09 0.04 -0.43 -0.55 8.53 7.69 2byfA13 ASN 53 HA 0.03 0.27 0.85 -0.75 4.76 5.16 2byfA13 ASN 53 HB2 0.05 -0.12 0.03 -0.04 2.88 2.80 2byfA13 ASN 53 HB3 0.03 0.09 0.03 -0.04 2.79 2.90 2byfA13 ASN 53 HD21 0.03 0.04 0.02 -0.04 7.03 7.07 2byfA13 ASN 53 HD22 0.02 0.05 0.04 -0.04 7.74 7.82 2byfA13 PRO 54 HA -0.01 0.15 0.29 -0.51 4.44 4.36 2byfA13 PRO 54 HB2 -0.01 0.04 0.12 -0.04 2.28 2.39 2byfA13 PRO 54 HB3 -0.06 0.03 0.03 -0.04 2.02 1.98 2byfA13 PRO 54 HG2 0.01 0.02 -0.01 -0.04 2.03 2.01 2byfA13 PRO 54 HG3 -0.01 0.07 0.09 -0.04 2.03 2.13 2byfA13 PRO 54 HD2 0.02 0.05 0.20 -0.04 3.68 3.92 2byfA13 PRO 54 HD3 0.00 0.35 0.27 -0.04 3.65 4.24 2byfA13 SER 55 H 0.09 0.05 -0.61 -0.55 8.46 7.44 2byfA13 SER 55 HA 0.06 0.15 0.54 -0.75 4.49 4.49 2byfA13 SER 55 HB2 0.04 0.04 0.01 -0.04 3.95 4.00 2byfA13 SER 55 HB3 0.03 0.01 0.04 -0.04 3.93 3.98 2byfA13 ASP 56 H 0.16 0.22 -0.20 -0.55 8.40 8.03 2byfA13 ASP 56 HA 0.00 0.15 0.44 -0.75 4.63 4.47 2byfA13 ASP 56 HB2 -0.04 0.10 0.05 -0.04 2.71 2.78 2byfA13 ASP 56 HB3 -0.11 -0.06 0.15 -0.04 2.70 2.64 2byfA13 TYR 57 H 0.25 0.16 -0.68 -0.55 8.29 7.47 2byfA13 TYR 57 HA 0.02 -0.01 1.08 -0.75 4.56 4.90 2byfA13 TYR 57 HB2 0.02 0.02 -0.08 -0.04 3.06 2.99 2byfA13 TYR 57 HB3 0.03 0.12 0.01 -0.04 2.98 3.10 2byfA13 TYR 57 HD2 0.02 -0.03 -0.18 -0.04 7.15 6.92 2byfA13 TYR 57 HE2 0.01 0.04 -0.11 -0.04 6.85 6.76 2byfA13 VAL 58 H 0.15 0.74 0.18 -0.55 8.24 8.76 2byfA13 VAL 58 HA 0.10 0.06 0.43 -0.75 4.13 3.97 2byfA13 VAL 58 HB 0.07 0.04 -0.10 -0.04 2.12 2.10 2byfA13 VAL 58 HG13 0.06 0.04 -0.01 -0.04 0.97 1.01 2byfA13 VAL 58 HG23 0.05 -0.01 -0.31 -0.04 0.95 0.63 2byfA13 LEU 59 H 0.10 0.10 0.05 -0.55 8.37 8.08 2byfA13 LEU 59 HA 0.15 0.24 0.80 -0.75 4.35 4.79 2byfA13 LEU 59 HB2 0.10 0.03 -0.02 -0.04 1.64 1.71 2byfA13 LEU 59 HB3 0.13 -0.12 0.05 -0.04 1.64 1.66 2byfA13 LEU 59 HG 0.33 0.11 -0.23 -0.04 1.64 1.81 2byfA13 LEU 59 HD13 0.19 0.05 -0.37 -0.04 0.93 0.76 2byfA13 LEU 59 HD23 0.10 -0.03 -0.14 -0.04 0.89 0.78 2byfA13 LEU 60 H 0.18 0.73 0.37 -0.55 8.37 9.10 2byfA13 LEU 60 HA 0.13 0.18 1.10 -0.75 4.35 5.01 2byfA13 LEU 60 HB2 0.10 -0.04 0.27 -0.04 1.64 1.94 2byfA13 LEU 60 HB3 0.06 -0.01 -0.02 -0.04 1.64 1.62 2byfA13 LEU 60 HG 0.04 -0.01 -0.09 -0.04 1.64 1.54 2byfA13 LEU 60 HD13 0.04 -0.02 -0.26 -0.04 0.93 0.65 2byfA13 LEU 60 HD23 0.08 0.01 -0.25 -0.04 0.89 0.69 2byfA13 GLU 61 H 0.18 0.44 0.13 -0.55 8.60 8.80 2byfA13 GLU 61 HA 0.19 0.18 0.98 -0.75 4.29 4.88 2byfA13 GLU 61 HB2 0.68 0.06 -0.04 -0.04 2.09 2.74 2byfA13 GLU 61 HB3 0.42 -0.08 -0.02 -0.04 1.99 2.27 2byfA13 GLU 61 HG2 0.19 -0.02 -0.04 -0.04 2.34 2.44 2byfA13 GLU 61 HG3 0.27 0.01 0.14 -0.04 2.34 2.73 2byfA13 GLU 62 H -0.04 0.44 0.04 -0.55 8.60 8.49 2byfA13 GLU 62 HA -0.21 0.19 0.98 -0.75 4.29 4.49 2byfA13 GLU 62 HB2 -0.08 -0.04 0.02 -0.04 2.09 1.96 2byfA13 GLU 62 HB3 -0.17 -0.01 0.12 -0.04 1.99 1.89 2byfA13 GLU 62 HG2 -0.22 -0.03 -0.53 -0.04 2.34 1.52 2byfA13 GLU 62 HG3 -0.13 -0.04 -0.32 -0.04 2.34 1.81 2byfA13 VAL 63 H -0.48 0.82 0.20 -0.55 8.24 8.23 2byfA13 VAL 63 HA -1.35 0.07 0.87 -0.75 4.13 2.96 2byfA13 VAL 63 HB -1.81 0.04 -0.05 -0.04 2.12 0.26 2byfA13 VAL 63 HG13 -0.35 0.02 0.11 -0.04 0.97 0.71 2byfA13 VAL 63 HG23 -0.31 -0.09 -0.33 -0.04 0.95 0.19 2byfA13 VAL 64 H -0.44 0.16 -0.17 -0.55 8.24 7.24 2byfA13 VAL 64 HA -0.17 -0.06 0.62 -0.75 4.13 3.77 2byfA13 VAL 64 HB -0.12 0.49 0.33 -0.04 2.12 2.78 2byfA13 VAL 64 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.77 2byfA13 VAL 64 HG23 -0.12 -0.05 0.04 -0.04 0.95 0.78 2byfA13 LYS 65 H -0.12 0.10 0.06 -0.55 8.42 7.90 2byfA13 LYS 65 HA -0.08 0.16 0.87 -0.75 4.32 4.51 2byfA13 LYS 65 HB2 -0.09 -0.09 0.06 -0.04 1.87 1.71 2byfA13 LYS 65 HB3 -0.06 0.03 -0.03 -0.04 1.79 1.70 2byfA13 LYS 65 HG2 -0.14 0.03 -0.28 -0.04 1.46 1.03 2byfA13 LYS 65 HG3 -0.08 -0.02 -0.07 -0.04 1.46 1.25 2byfA13 LYS 65 HD2 -0.07 0.01 -0.15 -0.04 1.69 1.43 2byfA13 LYS 65 HD3 -0.06 -0.10 -0.44 -0.04 1.68 1.04 2byfA13 LYS 65 HE2 -0.03 -0.06 -0.04 -0.04 2.99 2.82 2byfA13 LYS 65 HE3 -0.04 -0.02 -0.09 -0.04 2.99 2.80 2byfA13 ASP 66 H -0.05 0.24 0.04 -0.55 8.40 8.09 2byfA13 ASP 66 HA -0.03 -0.08 0.89 -0.75 4.63 4.65 2byfA13 ASP 66 HB2 -0.02 0.02 0.05 -0.04 2.71 2.73 2byfA13 ASP 66 HB3 -0.03 0.03 0.09 -0.04 2.70 2.76 2byfA13 THR 67 H -0.02 0.29 0.14 -0.55 8.28 8.14 2byfA13 THR 67 HA -0.01 0.05 0.55 -0.75 4.39 4.22 2byfA13 THR 67 HB -0.02 0.10 -0.33 -0.04 4.32 4.03 2byfA13 THR 67 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.03 2byfA13 THR 68 H -0.01 0.05 0.05 -0.55 8.28 7.82 2byfA13 THR 68 HA -0.01 0.20 0.61 -0.75 4.39 4.44 2byfA13 THR 68 HB -0.01 -0.10 0.01 -0.04 4.32 4.18 2byfA13 THR 68 HG23 -0.01 -0.08 -0.22 -0.04 1.22 0.88 2byfA13 ASN 69 H -0.01 0.10 0.08 -0.55 8.53 8.16 2byfA13 ASN 69 HA -0.00 0.04 0.38 -0.75 4.76 4.43 2byfA13 ASN 69 HB2 -0.01 -0.02 0.18 -0.04 2.88 3.00 2byfA13 ASN 69 HB3 -0.00 0.04 0.07 -0.04 2.79 2.85 2byfA13 ASN 69 HD21 -0.01 0.03 -0.06 -0.04 7.03 6.96 2byfA13 ASN 69 HD22 -0.01 0.04 -0.05 -0.04 7.74 7.68 2byfA13 LYS 70 H -0.01 0.37 0.48 -0.55 8.42 8.71 2byfA13 LYS 70 HA -0.00 0.08 0.37 -0.75 4.32 4.02 2byfA13 LYS 70 HB2 -0.00 -0.00 0.22 -0.04 1.87 2.04 2byfA13 LYS 70 HB3 -0.00 -0.00 0.02 -0.04 1.79 1.76 2byfA13 LYS 70 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.43 2byfA13 LYS 70 HG3 -0.00 0.01 0.04 -0.04 1.46 1.46 2byfA13 LYS 70 HD2 -0.00 0.03 -0.10 -0.04 1.69 1.58 2byfA13 LYS 70 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2byfA13 LYS 70 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 2byfA13 LYS 70 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2byfA13 LYS 71 H -0.01 0.21 0.14 -0.55 8.42 8.22 2byfA13 LYS 71 HA -0.00 0.20 0.89 -0.75 4.32 4.65 2byfA13 LYS 71 HB2 -0.00 -0.02 -0.09 -0.04 1.87 1.71 2byfA13 LYS 71 HB3 -0.01 0.04 -0.05 -0.04 1.79 1.74 2byfA13 LYS 71 HG2 -0.00 -0.05 0.08 -0.04 1.46 1.45 2byfA13 LYS 71 HG3 -0.00 0.02 0.07 -0.04 1.46 1.51 2byfA13 LYS 71 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.66 2byfA13 LYS 71 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2byfA13 LYS 71 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.93 2byfA13 LYS 71 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2byfA13 THR 72 H -0.00 0.10 0.09 -0.55 8.28 7.92 2byfA13 THR 72 HA -0.01 0.01 0.32 -0.75 4.39 3.96 2byfA13 THR 72 HB -0.01 -0.01 0.15 -0.04 4.32 4.42 2byfA13 THR 72 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 2byfA13 THR 73 H -0.01 0.16 0.31 -0.55 8.28 8.19 2byfA13 THR 73 HA -0.01 0.09 0.93 -0.75 4.39 4.65 2byfA13 THR 73 HB -0.01 0.05 0.18 -0.04 4.32 4.49 2byfA13 THR 73 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.17 2byfA13 THR 74 H -0.01 0.08 0.15 -0.55 8.28 7.96 2byfA13 THR 74 HA -0.01 0.08 0.54 -0.75 4.39 4.25 2byfA13 THR 74 HB -0.02 0.11 0.07 -0.04 4.32 4.44 2byfA13 THR 74 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.17 2byfA13 PRO 75 HA -0.03 -0.09 0.65 -0.51 4.44 4.45 2byfA13 PRO 75 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.23 2byfA13 PRO 75 HB3 -0.02 -0.04 0.14 -0.04 2.02 2.05 2byfA13 PRO 75 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 2byfA13 PRO 75 HG3 -0.01 0.04 0.12 -0.04 2.03 2.13 2byfA13 PRO 75 HD2 -0.02 0.07 0.23 -0.04 3.68 3.92 2byfA13 PRO 75 HD3 -0.01 0.19 0.31 -0.04 3.65 4.09 2byfA13 LYS 76 H -0.04 0.30 0.14 -0.55 8.42 8.26 2byfA13 LYS 76 HA -0.04 0.19 0.83 -0.75 4.32 4.54 2byfA13 LYS 76 HB2 -0.05 0.21 0.10 -0.04 1.87 2.09 2byfA13 LYS 76 HB3 -0.05 -0.10 0.06 -0.04 1.79 1.66 2byfA13 LYS 76 HG2 -0.03 -0.01 -0.11 -0.04 1.46 1.27 2byfA13 LYS 76 HG3 -0.03 0.21 -0.22 -0.04 1.46 1.38 2byfA13 LYS 76 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.59 2byfA13 LYS 76 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 2byfA13 LYS 76 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.86 2byfA13 LYS 76 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2byfA13 SER 77 H -0.07 0.26 0.10 -0.55 8.46 8.20 2byfA13 SER 77 HA -0.13 -0.07 0.73 -0.75 4.49 4.27 2byfA13 SER 77 HB2 -0.14 -0.02 -0.19 -0.04 3.95 3.56 2byfA13 SER 77 HB3 -0.10 0.08 -0.17 -0.04 3.93 3.70 2byfA13 SER 78 H -0.17 0.66 0.13 -0.55 8.46 8.53 2byfA13 SER 78 HA -0.08 0.13 0.85 -0.75 4.49 4.64 2byfA13 SER 78 HB2 -0.09 -0.00 0.08 -0.04 3.95 3.90 2byfA13 SER 78 HB3 -0.15 0.01 0.23 -0.04 3.93 3.98 2byfA13 GLN 79 H -0.07 0.25 0.13 -0.55 8.47 8.23 2byfA13 GLN 79 HA -0.10 0.04 0.70 -0.75 4.36 4.24 2byfA13 GLN 79 HB2 -0.07 0.02 -0.05 -0.04 2.15 2.02 2byfA13 GLN 79 HB3 -0.03 0.02 0.02 -0.04 2.02 1.98 2byfA13 GLN 79 HG2 -0.01 0.05 -0.20 -0.04 2.40 2.20 2byfA13 GLN 79 HG3 -0.05 -0.05 -0.08 -0.04 2.39 2.17 2byfA13 GLN 79 HE21 -0.02 0.02 -0.09 -0.04 6.97 6.85 2byfA13 GLN 79 HE22 -0.01 -0.03 -0.07 -0.04 7.69 7.54 2byfA13 ARG 80 H -0.01 0.33 -0.03 -0.55 8.46 8.20 2byfA13 ARG 80 HA 0.02 0.19 0.86 -0.75 4.34 4.66 2byfA13 ARG 80 HB2 0.03 0.04 -0.11 -0.04 1.90 1.82 2byfA13 ARG 80 HB3 0.09 -0.01 0.05 -0.04 1.80 1.90 2byfA13 ARG 80 HG2 0.06 0.06 0.02 -0.04 1.67 1.77 2byfA13 ARG 80 HG3 0.04 0.01 0.06 -0.04 1.67 1.74 2byfA13 ARG 80 HD2 0.07 0.02 -0.03 -0.04 3.22 3.24 2byfA13 ARG 80 HD3 0.11 -0.05 -0.06 -0.04 3.22 3.17 2byfA13 VAL 81 H 0.05 0.21 0.14 -0.55 8.24 8.09 2byfA13 VAL 81 HA 0.09 0.15 1.12 -0.75 4.13 4.74 2byfA13 VAL 81 HB 0.05 0.05 -0.04 -0.04 2.12 2.13 2byfA13 VAL 81 HG13 0.06 0.01 -0.10 -0.04 0.97 0.90 2byfA13 VAL 81 HG23 0.03 0.00 -0.10 -0.04 0.95 0.84 2byfA13 LEU 82 H 0.11 0.60 0.31 -0.55 8.37 8.84 2byfA13 LEU 82 HA 0.08 0.09 0.57 -0.75 4.35 4.34 2byfA13 LEU 82 HB2 0.11 0.00 0.11 -0.04 1.64 1.81 2byfA13 LEU 82 HB3 0.09 -0.15 0.14 -0.04 1.64 1.68 2byfA13 LEU 82 HG 0.19 -0.03 -0.09 -0.04 1.64 1.67 2byfA13 LEU 82 HD13 0.26 -0.04 -0.23 -0.04 0.93 0.88 2byfA13 LEU 82 HD23 0.19 0.01 -0.11 -0.04 0.89 0.94 2byfA13 LEU 83 H 0.05 0.05 0.15 -0.55 8.37 8.08 2byfA13 LEU 83 HA 0.04 0.33 0.87 -0.75 4.35 4.83 2byfA13 LEU 83 HB2 0.03 0.00 0.07 -0.04 1.64 1.70 2byfA13 LEU 83 HB3 0.03 -0.17 0.16 -0.04 1.64 1.62 2byfA13 LEU 83 HG 0.03 0.06 0.07 -0.04 1.64 1.76 2byfA13 LEU 83 HD13 0.03 0.04 -0.16 -0.04 0.93 0.80 2byfA13 LEU 83 HD23 0.02 0.02 0.02 -0.04 0.89 0.90 2byfA13 ASP 84 H 0.03 0.24 0.14 -0.55 8.40 8.26 2byfA13 ASP 84 HA 0.03 0.10 0.45 -0.75 4.63 4.45 2byfA13 ASP 84 HB2 0.02 0.10 0.18 -0.04 2.71 2.98 2byfA13 ASP 84 HB3 0.02 -0.02 0.16 -0.04 2.70 2.81 2byfA13 GLN 85 H 0.02 0.17 -0.17 -0.55 8.47 7.95 2byfA13 GLN 85 HA 0.01 0.06 0.99 -0.75 4.36 4.66 2byfA13 GLN 85 HB2 0.00 0.09 0.17 -0.04 2.15 2.37 2byfA13 GLN 85 HB3 0.00 0.04 -0.04 -0.04 2.02 1.98 2byfA13 GLN 85 HG2 0.01 -0.11 0.04 -0.04 2.40 2.30 2byfA13 GLN 85 HG3 0.01 0.07 0.05 -0.04 2.39 2.48 2byfA13 GLN 85 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 2byfA13 GLN 85 HE22 0.00 0.05 0.01 -0.04 7.69 7.71 2byfA13 GLU 86 H 0.03 0.25 -0.24 -0.55 8.60 8.10 2byfA13 GLU 86 HA 0.02 0.21 0.73 -0.75 4.29 4.50 2byfA13 GLU 86 HB2 0.05 -0.15 0.15 -0.04 2.09 2.10 2byfA13 GLU 86 HB3 0.06 -0.04 0.06 -0.04 1.99 2.03 2byfA13 GLU 86 HG2 0.08 0.01 -0.01 -0.04 2.34 2.38 2byfA13 GLU 86 HG3 0.04 0.11 -0.09 -0.04 2.34 2.36 2byfA13 CYS 87 H 0.01 -0.14 -0.11 -0.55 8.50 7.71 2byfA13 CYS 87 HA -0.02 -0.07 0.48 -0.75 4.58 4.21 2byfA13 CYS 87 HB2 -0.01 0.45 0.14 -0.04 2.97 3.51 2byfA13 CYS 87 HB3 -0.01 -0.20 0.06 -0.04 2.97 2.78 2byfA13 VAL 88 H -0.08 0.68 0.46 -0.55 8.24 8.75 2byfA13 VAL 88 HA -0.25 0.08 0.36 -0.75 4.13 3.56 2byfA13 VAL 88 HB -0.11 0.23 -0.05 -0.04 2.12 2.15 2byfA13 VAL 88 HG13 -1.03 0.02 -0.20 -0.04 0.97 -0.28 2byfA13 VAL 88 HG23 -0.21 -0.09 -0.35 -0.04 0.95 0.26 2byfA13 PHE 89 H -0.10 0.27 -0.04 -0.55 8.34 7.92 2byfA13 PHE 89 HA -0.54 0.12 0.46 -0.75 4.62 3.90 2byfA13 PHE 89 HB2 -0.73 -0.05 0.01 -0.04 3.15 2.34 2byfA13 PHE 89 HB3 -0.29 0.05 0.05 -0.04 3.06 2.83 2byfA13 PHE 89 HD2 -0.46 -0.03 -0.07 -0.04 7.28 6.68 2byfA13 PHE 89 HE2 -0.14 0.00 -0.02 -0.04 7.38 7.18 2byfA13 PHE 89 HZ -0.10 0.01 -0.01 -0.04 7.32 7.18 2byfA13 GLN 90 H -0.05 -0.03 -0.35 -0.55 8.47 7.49 2byfA13 GLN 90 HA -0.19 0.11 0.47 -0.75 4.36 4.00 2byfA13 GLN 90 HB2 -0.04 -0.00 0.16 -0.04 2.15 2.23 2byfA13 GLN 90 HB3 -0.04 0.08 0.00 -0.04 2.02 2.02 2byfA13 GLN 90 HG2 -0.01 0.02 0.01 -0.04 2.40 2.39 2byfA13 GLN 90 HG3 0.02 -0.08 0.01 -0.04 2.39 2.30 2byfA13 GLN 90 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2byfA13 GLN 90 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2byfA13 ALA 91 H -0.10 0.29 -0.42 -0.55 8.40 7.62 2byfA13 ALA 91 HA -0.02 0.08 0.48 -0.75 4.34 4.12 2byfA13 ALA 91 HB3 0.20 0.01 0.04 -0.04 1.41 1.61 2byfA13 GLN 92 H -0.29 0.57 -0.14 -0.55 8.47 8.06 2byfA13 GLN 92 HA -2.12 -0.00 0.29 -0.75 4.36 1.77 2byfA13 GLN 92 HB2 -0.23 0.14 0.15 -0.04 2.15 2.16 2byfA13 GLN 92 HB3 -0.54 0.07 0.04 -0.04 2.02 1.55 2byfA13 GLN 92 HG2 -0.44 0.03 0.01 -0.04 2.40 1.96 2byfA13 GLN 92 HG3 -1.35 -0.06 0.03 -0.04 2.39 0.97 2byfA13 GLN 92 HE21 0.31 0.06 0.02 -0.04 6.97 7.32 2byfA13 GLN 92 HE22 0.10 0.01 0.01 -0.04 7.69 7.77 2byfA13 SER 93 H -0.48 0.29 -0.50 -0.55 8.46 7.22 2byfA13 SER 93 HA -0.27 0.08 0.47 -0.75 4.49 4.02 2byfA13 SER 93 HB2 -0.23 -0.04 0.08 -0.04 3.95 3.71 2byfA13 SER 93 HB3 -0.59 -0.02 0.08 -0.04 3.93 3.36 2byfA13 LYS 94 H -0.20 0.28 -0.51 -0.55 8.42 7.44 2byfA13 LYS 94 HA 0.00 0.03 0.52 -0.75 4.32 4.12 2byfA13 LYS 94 HB2 0.15 0.09 0.05 -0.04 1.87 2.12 2byfA13 LYS 94 HB3 0.08 -0.10 0.07 -0.04 1.79 1.79 2byfA13 LYS 94 HG2 -0.07 0.31 0.22 -0.04 1.46 1.88 2byfA13 LYS 94 HG3 0.03 -0.14 0.11 -0.04 1.46 1.41 2byfA13 LYS 94 HD2 0.02 -0.07 0.03 -0.04 1.69 1.63 2byfA13 LYS 94 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 2byfA13 LYS 94 HE2 -0.00 -0.07 -0.01 -0.04 2.99 2.87 2byfA13 LYS 94 HE3 -0.03 0.12 -0.05 -0.04 2.99 2.99 2byfA13 TRP 95 H 0.05 0.20 -0.43 -0.55 7.97 7.24 2byfA13 TRP 95 HA -0.04 -0.09 0.18 -0.75 4.62 3.92 2byfA13 TRP 95 HB2 -0.05 0.30 0.18 -0.04 3.23 3.62 2byfA13 TRP 95 HB3 -0.05 -0.04 0.08 -0.04 3.23 3.18 2byfA13 TRP 95 HD1 -0.05 -0.02 -0.12 -0.04 7.22 6.99 2byfA13 TRP 95 HE1 -0.13 -0.06 -0.22 -0.04 10.20 9.74 2byfA13 TRP 95 HE3 -0.06 0.16 0.13 -0.04 7.59 7.79 2byfA13 TRP 95 HZ2 -1.14 -0.10 -0.26 -0.04 7.44 5.90 2byfA13 TRP 95 HZ3 -0.08 0.14 -0.16 -0.04 7.13 7.00 2byfA13 TRP 95 HH2 -0.71 -0.15 -0.38 -0.04 7.19 5.90 2byfA13 LYS 96 H 0.06 0.07 0.11 -0.55 8.42 8.11 2byfA13 LYS 96 HA 0.06 0.24 0.81 -0.75 4.32 4.68 2byfA13 LYS 96 HB2 -0.01 -0.05 0.05 -0.04 1.87 1.82 2byfA13 LYS 96 HB3 0.01 -0.02 0.18 -0.04 1.79 1.92 2byfA13 LYS 96 HG2 0.03 0.05 -0.01 -0.04 1.46 1.49 2byfA13 LYS 96 HG3 0.05 0.08 -0.06 -0.04 1.46 1.49 2byfA13 LYS 96 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.60 2byfA13 LYS 96 HD3 0.00 -0.03 0.02 -0.04 1.68 1.62 2byfA13 LYS 96 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 2byfA13 LYS 96 HE3 0.03 0.06 -0.01 -0.04 2.99 3.03 2byfA13 GLY 97 H 0.10 0.17 -0.21 -0.55 8.43 7.95 2byfA13 GLY 97 HA2 -0.05 0.10 0.24 -0.51 4.01 3.78 2byfA13 GLY 97 HA3 0.02 0.11 0.42 -0.51 4.01 4.04 2byfA13 ALA 98 H -0.03 0.27 0.17 -0.55 8.40 8.26 2byfA13 ALA 98 HA 0.18 0.17 1.00 -0.75 4.34 4.93 2byfA13 ALA 98 HB3 0.06 0.01 0.13 -0.04 1.41 1.57 2byfA13 GLY 99 H -0.19 0.20 0.13 -0.55 8.43 8.02 2byfA13 GLY 99 HA2 -1.03 0.30 0.69 -0.51 4.01 3.46 2byfA13 GLY 99 HA3 -0.29 0.12 0.99 -0.51 4.01 4.33 2byfA13 LYS 100 H -0.36 0.66 0.39 -0.55 8.42 8.54 2byfA13 LYS 100 HA 0.33 0.07 0.63 -0.75 4.32 4.59 2byfA13 LYS 100 HB2 0.26 -0.12 -0.07 -0.04 1.87 1.90 2byfA13 LYS 100 HB3 0.19 0.43 0.18 -0.04 1.79 2.55 2byfA13 LYS 100 HG2 -0.01 -0.07 -0.08 -0.04 1.46 1.25 2byfA13 LYS 100 HG3 0.11 0.29 -0.03 -0.04 1.46 1.79 2byfA13 LYS 100 HD2 0.06 -0.13 -0.40 -0.04 1.69 1.18 2byfA13 LYS 100 HD3 0.42 -0.03 -0.15 -0.04 1.68 1.88 2byfA13 LYS 100 HE2 0.15 -0.02 -0.10 -0.04 2.99 2.98 2byfA13 LYS 100 HE3 0.04 -0.02 -0.11 -0.04 2.99 2.86 2byfA13 PHE 101 H 0.49 0.32 0.29 -0.55 8.34 8.88 2byfA13 PHE 101 HA 0.29 0.36 1.24 -0.75 4.62 5.77 2byfA13 PHE 101 HB2 0.17 -0.02 0.12 -0.04 3.15 3.38 2byfA13 PHE 101 HB3 0.17 -0.05 -0.00 -0.04 3.06 3.14 2byfA13 PHE 101 HD2 0.22 0.01 -0.06 -0.04 7.28 7.40 2byfA13 PHE 101 HE2 -0.08 0.01 -0.06 -0.04 7.38 7.20 2byfA13 PHE 101 HZ -0.70 0.06 0.01 -0.04 7.32 6.65 2byfA13 ILE 102 H 0.22 0.65 0.40 -0.55 8.25 8.97 2byfA13 ILE 102 HA 0.23 0.12 0.97 -0.75 4.18 4.74 2byfA13 ILE 102 HB 0.09 -0.07 0.16 -0.04 1.89 2.02 2byfA13 ILE 102 HG12 -0.06 0.01 -0.06 -0.04 1.49 1.34 2byfA13 ILE 102 HG13 0.10 0.03 -0.04 -0.04 1.21 1.27 2byfA13 ILE 102 HG23 0.07 0.01 -0.28 -0.04 0.93 0.69 2byfA13 ILE 102 HD13 0.13 -0.05 -0.32 -0.04 0.88 0.60 2byfA13 LEU 103 H 0.17 0.73 0.24 -0.55 8.37 8.96 2byfA13 LEU 103 HA 0.15 -0.03 0.62 -0.75 4.35 4.33 2byfA13 LEU 103 HB2 0.09 0.02 0.08 -0.04 1.64 1.79 2byfA13 LEU 103 HB3 0.13 -0.01 0.26 -0.04 1.64 1.98 2byfA13 LEU 103 HG 0.20 0.03 -0.13 -0.04 1.64 1.69 2byfA13 LEU 103 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 2byfA13 LEU 103 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.71 2byfA13 LYS 104 H 0.16 0.42 0.35 -0.55 8.42 8.80 2byfA13 LYS 104 HA 0.11 0.16 0.87 -0.75 4.32 4.70 2byfA13 LYS 104 HB2 0.08 0.00 -0.21 -0.04 1.87 1.70 2byfA13 LYS 104 HB3 0.07 0.09 0.01 -0.04 1.79 1.91 2byfA13 LYS 104 HG2 0.02 -0.13 0.12 -0.04 1.46 1.42 2byfA13 LYS 104 HG3 0.04 0.05 0.07 -0.04 1.46 1.57 2byfA13 LYS 104 HD2 0.03 0.01 -0.12 -0.04 1.69 1.56 2byfA13 LYS 104 HD3 0.01 0.00 -0.10 -0.04 1.68 1.55 2byfA13 LYS 104 HE2 0.04 -0.00 -0.14 -0.04 2.99 2.84 2byfA13 LYS 104 HE3 0.01 -0.01 -0.10 -0.04 2.99 2.86 2byfA13 LEU 105 H -0.01 0.13 0.18 -0.55 8.37 8.13 2byfA13 LEU 105 HA -0.16 0.21 1.05 -0.75 4.35 4.70 2byfA13 LEU 105 HB2 -0.12 0.04 0.14 -0.04 1.64 1.65 2byfA13 LEU 105 HB3 -0.12 -0.28 0.08 -0.04 1.64 1.27 2byfA13 LEU 105 HG -0.46 0.38 0.14 -0.04 1.64 1.66 2byfA13 LEU 105 HD13 -0.75 0.00 -0.12 -0.04 0.93 0.02 2byfA13 LEU 105 HD23 -0.19 -0.01 0.00 -0.04 0.89 0.66 2byfA13 LYS 106 H -0.07 0.71 0.21 -0.55 8.42 8.72 2byfA13 LYS 106 HA 0.01 0.27 0.77 -0.75 4.32 4.61 2byfA13 LYS 106 HB2 0.01 0.07 0.06 -0.04 1.87 1.97 2byfA13 LYS 106 HB3 0.02 0.03 -0.18 -0.04 1.79 1.62 2byfA13 LYS 106 HG2 -0.03 0.21 -0.15 -0.04 1.46 1.45 2byfA13 LYS 106 HG3 -0.02 -0.03 -0.19 -0.04 1.46 1.18 2byfA13 LYS 106 HD2 0.03 0.17 -0.06 -0.04 1.69 1.79 2byfA13 LYS 106 HD3 0.01 -0.04 0.06 -0.04 1.68 1.67 2byfA13 LYS 106 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 2byfA13 LYS 106 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 2byfA13 GLU 107 H -0.07 0.12 -0.02 -0.55 8.60 8.09 2byfA13 GLU 107 HA -0.02 0.19 0.63 -0.75 4.29 4.33 2byfA13 GLU 107 HB2 -0.07 -0.03 0.03 -0.04 2.09 1.97 2byfA13 GLU 107 HB3 -0.04 0.02 0.05 -0.04 1.99 1.99 2byfA13 GLU 107 HG2 -0.03 0.04 0.02 -0.04 2.34 2.33 2byfA13 GLU 107 HG3 -0.05 -0.01 0.02 -0.04 2.34 2.25 2byfA13 GLN 108 H -0.03 -0.02 -0.81 -0.55 8.47 7.06 2byfA13 GLN 108 HA -0.02 0.17 0.77 -0.75 4.36 4.53 2byfA13 GLN 108 HB2 -0.02 0.00 0.13 -0.04 2.15 2.23 2byfA13 GLN 108 HB3 -0.01 0.05 0.00 -0.04 2.02 2.02 2byfA13 GLN 108 HG2 -0.02 0.07 -0.05 -0.04 2.40 2.36 2byfA13 GLN 108 HG3 -0.05 -0.08 -0.18 -0.04 2.39 2.04 2byfA13 GLN 108 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 2byfA13 GLN 108 HE22 -0.00 0.04 0.01 -0.04 7.69 7.69 2byfA13 VAL 109 H -0.00 0.53 0.04 -0.55 8.24 8.26 2byfA13 VAL 109 HA 0.01 0.09 0.78 -0.75 4.13 4.25 2byfA13 VAL 109 HB 0.02 0.05 0.18 -0.04 2.12 2.34 2byfA13 VAL 109 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.84 2byfA13 VAL 109 HG23 0.03 -0.02 -0.10 -0.04 0.95 0.82 2byfA13 GLN 110 H 0.00 0.10 -0.26 -0.55 8.47 7.76 2byfA13 GLN 110 HA 0.00 0.25 0.87 -0.75 4.36 4.72 2byfA13 GLN 110 HB2 -0.00 -0.01 -0.35 -0.04 2.15 1.75 2byfA13 GLN 110 HB3 -0.00 -0.08 -0.03 -0.04 2.02 1.86 2byfA13 GLN 110 HG2 -0.00 0.38 0.05 -0.04 2.40 2.78 2byfA13 GLN 110 HG3 -0.01 -0.07 -0.04 -0.04 2.39 2.23 2byfA13 GLN 110 HE21 0.00 0.03 -0.00 -0.04 6.97 6.95 2byfA13 GLN 110 HE22 0.00 -0.05 -0.02 -0.04 7.69 7.58 2byfA13 ALA 111 H -0.00 0.15 -0.14 -0.55 8.40 7.86 2byfA13 ALA 111 HA 0.00 0.10 0.42 -0.75 4.34 4.11 2byfA13 ALA 111 HB3 0.00 0.05 -0.02 -0.04 1.41 1.40 2byfA13 SER 112 H -0.00 0.08 -0.02 -0.55 8.46 7.97 2byfA13 SER 112 HA -0.00 0.47 0.20 -0.75 4.49 4.40 2byfA13 SER 112 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.96 2byfA13 SER 112 HB3 -0.00 -0.02 -0.15 -0.04 3.93 3.71 2byfA13 ARG 113 H -0.00 0.35 0.13 -0.55 8.46 8.38 2byfA13 ARG 113 HA -0.00 0.08 0.77 -0.75 4.34 4.43 2byfA13 ARG 113 HB2 -0.00 0.00 0.25 -0.04 1.90 2.11 2byfA13 ARG 113 HB3 -0.00 -0.03 0.09 -0.04 1.80 1.82 2byfA13 ARG 113 HG2 -0.00 0.27 0.12 -0.04 1.67 2.02 2byfA13 ARG 113 HG3 -0.00 -0.06 0.05 -0.04 1.67 1.62 2byfA13 ARG 113 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.11 2byfA13 ARG 113 HD3 -0.00 0.02 -0.19 -0.04 3.22 3.01 2byfA13 GLU 114 H -0.00 0.26 0.02 -0.55 8.60 8.33 2byfA13 GLU 114 HA -0.00 0.01 0.36 -0.75 4.29 3.90 2byfA13 GLU 114 HB2 -0.00 0.26 0.39 -0.04 2.09 2.70 2byfA13 GLU 114 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.97 2byfA13 GLU 114 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.29 2byfA13 GLU 114 HG3 -0.00 -0.05 -0.30 -0.04 2.34 1.94 2byfA13 ASP 115 H -0.00 0.83 -0.26 -0.55 8.40 8.42 2byfA13 ASP 115 HA -0.01 0.02 0.28 -0.75 4.63 4.17 2byfA13 ASP 115 HB2 -0.01 0.15 -0.07 -0.04 2.71 2.74 2byfA13 ASP 115 HB3 -0.00 -0.02 -0.06 -0.04 2.70 2.57 2byfA13 LYS 116 H -0.01 0.11 0.00 -0.55 8.42 7.97 2byfA13 LYS 116 HA -0.01 0.10 0.20 -0.75 4.32 3.86 2byfA13 LYS 116 HB2 -0.01 0.24 0.06 -0.04 1.87 2.12 2byfA13 LYS 116 HB3 -0.01 0.02 0.08 -0.04 1.79 1.84 2byfA13 LYS 116 HG2 -0.01 -0.08 -0.30 -0.04 1.46 1.04 2byfA13 LYS 116 HG3 -0.01 0.03 -0.08 -0.04 1.46 1.36 2byfA13 LYS 116 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 2byfA13 LYS 116 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 2byfA13 LYS 116 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 2byfA13 LYS 116 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94