============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 10 1.040 -9.037 -2.990 0.738 -99.200 -91.000 TRP6 10 1.020 -7.226 -2.924 2.250 -99.200 -91.000 TYR 19 0.840 -1.325 -9.412 2.452 -99.200 -91.000 PHE 23 1.000 2.383 -2.715 9.545 -99.200 -91.000 TYR 24 0.840 1.148 -6.249 13.882 -99.200 -91.000 TRP 56 1.040 5.342 5.549 -1.227 -99.200 -91.000 TRP6 56 1.020 6.016 4.549 0.797 -99.200 -91.000 PHE 72 1.000 4.209 -4.044 4.553 -99.200 -91.000 HIS 77 0.900 -4.168 -8.989 -2.410 -99.200 -91.000 HIS 86 0.900 -2.303 -13.342 -11.903 -99.200 -91.000 HIS 95 0.900 -12.132 -4.523 -7.303 -99.200 -91.000 HIS 104 0.900 -16.215 9.980 -7.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kfhA6 GLY 35 HA2 -0.00 -0.05 0.18 -0.51 4.01 3.63 2kfhA6 GLY 35 HA3 -0.00 -0.02 0.12 -0.51 4.01 3.60 2kfhA6 PRO 36 HA -0.00 0.02 0.53 -0.51 4.44 4.47 2kfhA6 PRO 36 HB2 -0.00 0.06 -0.07 -0.04 2.28 2.22 2kfhA6 PRO 36 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 2kfhA6 PRO 36 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 2kfhA6 PRO 36 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 2kfhA6 PRO 36 HD2 -0.00 0.09 0.17 -0.04 3.68 3.90 2kfhA6 PRO 36 HD3 -0.00 0.10 0.18 -0.04 3.65 3.88 2kfhA6 LEU 37 H -0.00 0.05 0.14 -0.55 8.37 8.01 2kfhA6 LEU 37 HA -0.01 0.23 0.95 -0.75 4.35 4.76 2kfhA6 LEU 37 HB2 -0.01 -0.07 0.15 -0.04 1.64 1.67 2kfhA6 LEU 37 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.58 2kfhA6 LEU 37 HG -0.00 0.15 -0.24 -0.04 1.64 1.50 2kfhA6 LEU 37 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 2kfhA6 LEU 37 HD23 -0.00 0.04 -0.08 -0.04 0.89 0.80 2kfhA6 GLY 38 H -0.01 0.06 0.12 -0.55 8.43 8.06 2kfhA6 GLY 38 HA2 -0.01 0.12 0.71 -0.51 4.01 4.32 2kfhA6 GLY 38 HA3 -0.01 0.01 0.39 -0.51 4.01 3.88 2kfhA6 SER 39 H -0.01 0.30 0.04 -0.55 8.46 8.24 2kfhA6 SER 39 HA -0.02 0.02 0.26 -0.75 4.49 4.00 2kfhA6 SER 39 HB2 -0.01 0.26 -0.06 -0.04 3.95 4.10 2kfhA6 SER 39 HB3 -0.02 -0.11 0.16 -0.04 3.93 3.93 2kfhA6 ASP 40 H -0.00 0.11 0.13 -0.55 8.40 8.08 2kfhA6 ASP 40 HA 0.00 0.14 0.81 -0.75 4.63 4.83 2kfhA6 ASP 40 HB2 0.00 -0.02 0.01 -0.04 2.71 2.67 2kfhA6 ASP 40 HB3 0.01 -0.02 0.05 -0.04 2.70 2.71 2kfhA6 ASP 41 H 0.01 0.16 0.13 -0.55 8.40 8.15 2kfhA6 ASP 41 HA 0.01 0.18 0.85 -0.75 4.63 4.91 2kfhA6 ASP 41 HB2 0.00 0.06 -0.03 -0.04 2.71 2.70 2kfhA6 ASP 41 HB3 0.01 -0.03 0.09 -0.04 2.70 2.73 2kfhA6 VAL 42 H 0.03 0.24 0.16 -0.55 8.24 8.11 2kfhA6 VAL 42 HA 0.04 0.16 0.94 -0.75 4.13 4.51 2kfhA6 VAL 42 HB 0.06 -0.01 -0.17 -0.04 2.12 1.95 2kfhA6 VAL 42 HG13 0.08 0.01 -0.15 -0.04 0.97 0.87 2kfhA6 VAL 42 HG23 0.10 0.06 0.04 -0.04 0.95 1.11 2kfhA6 GLU 43 H 0.05 0.12 0.14 -0.55 8.60 8.37 2kfhA6 GLU 43 HA 0.09 0.12 0.75 -0.75 4.29 4.50 2kfhA6 GLU 43 HB2 0.04 0.04 0.05 -0.04 2.09 2.18 2kfhA6 GLU 43 HB3 0.04 -0.00 0.05 -0.04 1.99 2.04 2kfhA6 GLU 43 HG2 0.03 0.02 -0.07 -0.04 2.34 2.28 2kfhA6 GLU 43 HG3 0.08 0.04 -0.31 -0.04 2.34 2.10 2kfhA6 TRP 44 H 0.24 0.13 0.13 -0.55 7.97 7.92 2kfhA6 TRP 44 HA -0.00 0.30 0.62 -0.75 4.62 4.79 2kfhA6 TRP 44 HB2 -0.02 0.08 0.13 -0.04 3.23 3.38 2kfhA6 TRP 44 HB3 -0.03 -0.11 0.21 -0.04 3.23 3.25 2kfhA6 TRP 44 HD1 -0.02 0.21 -0.26 -0.04 7.22 7.10 2kfhA6 TRP 44 HE1 -0.07 0.71 -0.34 -0.04 10.20 10.46 2kfhA6 TRP 44 HE3 -0.04 -0.02 -0.00 -0.04 7.59 7.49 2kfhA6 TRP 44 HZ2 -0.09 0.12 0.01 -0.04 7.44 7.45 2kfhA6 TRP 44 HZ3 -0.04 -0.01 -0.02 -0.04 7.13 7.02 2kfhA6 TRP 44 HH2 -0.08 0.36 0.11 -0.04 7.19 7.54 2kfhA6 VAL 45 H 0.06 0.53 0.27 -0.55 8.24 8.55 2kfhA6 VAL 45 HA -0.09 0.05 0.26 -0.75 4.13 3.60 2kfhA6 VAL 45 HB 0.05 0.06 0.13 -0.04 2.12 2.32 2kfhA6 VAL 45 HG13 -0.05 0.07 -0.03 -0.04 0.97 0.92 2kfhA6 VAL 45 HG23 -0.02 -0.00 0.04 -0.04 0.95 0.92 2kfhA6 VAL 46 H -1.07 0.11 -0.46 -0.55 8.24 6.27 2kfhA6 VAL 46 HA -1.08 0.17 0.55 -0.75 4.13 3.02 2kfhA6 VAL 46 HB -2.98 -0.01 -0.05 -0.04 2.12 -0.97 2kfhA6 VAL 46 HG13 -0.70 -0.02 -0.22 -0.04 0.97 -0.01 2kfhA6 VAL 46 HG23 -0.85 0.03 0.01 -0.04 0.95 0.10 2kfhA6 GLY 47 H -0.43 0.46 -0.28 -0.55 8.43 7.63 2kfhA6 GLY 47 HA2 -0.08 0.03 0.22 -0.51 4.01 3.68 2kfhA6 GLY 47 HA3 0.07 0.07 0.31 -0.51 4.01 3.94 2kfhA6 LYS 48 H -0.18 0.23 -0.63 -0.55 8.42 7.29 2kfhA6 LYS 48 HA -0.06 0.10 0.45 -0.75 4.32 4.05 2kfhA6 LYS 48 HB2 -0.05 -0.01 0.08 -0.04 1.87 1.85 2kfhA6 LYS 48 HB3 -0.06 -0.01 0.03 -0.04 1.79 1.71 2kfhA6 LYS 48 HG2 -0.13 0.27 0.01 -0.04 1.46 1.58 2kfhA6 LYS 48 HG3 -0.06 -0.02 -0.18 -0.04 1.46 1.16 2kfhA6 LYS 48 HD2 -0.05 -0.05 0.02 -0.04 1.69 1.57 2kfhA6 LYS 48 HD3 -0.02 0.04 0.03 -0.04 1.68 1.68 2kfhA6 LYS 48 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 2kfhA6 LYS 48 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.88 2kfhA6 ASP 49 H -0.17 0.36 -0.32 -0.55 8.40 7.72 2kfhA6 ASP 49 HA -0.22 0.20 0.87 -0.75 4.63 4.73 2kfhA6 ASP 49 HB2 -0.08 0.03 -0.03 -0.04 2.71 2.60 2kfhA6 ASP 49 HB3 -0.18 0.09 0.12 -0.04 2.70 2.68 2kfhA6 LYS 50 H -0.16 0.33 -0.42 -0.55 8.42 7.62 2kfhA6 LYS 50 HA -0.10 0.05 0.39 -0.75 4.32 3.91 2kfhA6 LYS 50 HB2 -0.04 0.16 0.10 -0.04 1.87 2.05 2kfhA6 LYS 50 HB3 0.00 -0.06 -0.04 -0.04 1.79 1.65 2kfhA6 LYS 50 HG2 0.07 -0.02 -0.03 -0.04 1.46 1.44 2kfhA6 LYS 50 HG3 -0.01 0.05 0.12 -0.04 1.46 1.59 2kfhA6 LYS 50 HD2 0.23 -0.06 -0.01 -0.04 1.69 1.82 2kfhA6 LYS 50 HD3 0.08 0.05 0.02 -0.04 1.68 1.79 2kfhA6 LYS 50 HE2 0.07 -0.02 -0.05 -0.04 2.99 2.95 2kfhA6 LYS 50 HE3 0.16 0.01 -0.09 -0.04 2.99 3.03 2kfhA6 PRO 51 HA -0.08 0.06 0.37 -0.51 4.44 4.28 2kfhA6 PRO 51 HB2 -0.11 0.04 -0.01 -0.04 2.28 2.15 2kfhA6 PRO 51 HB3 -0.07 0.05 0.05 -0.04 2.02 2.02 2kfhA6 PRO 51 HG2 -0.08 0.12 0.04 -0.04 2.03 2.06 2kfhA6 PRO 51 HG3 -0.06 0.05 0.06 -0.04 2.03 2.03 2kfhA6 PRO 51 HD2 -0.15 0.10 -0.11 -0.04 3.68 3.48 2kfhA6 PRO 51 HD3 -0.08 0.15 0.07 -0.04 3.65 3.76 2kfhA6 THR 52 H -0.27 0.22 -0.50 -0.55 8.28 7.18 2kfhA6 THR 52 HA -0.07 0.08 0.41 -0.75 4.39 4.05 2kfhA6 THR 52 HB -0.55 0.16 0.10 -0.04 4.32 3.99 2kfhA6 THR 52 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.13 2kfhA6 TYR 53 H -0.44 0.37 -0.02 -0.55 8.29 7.65 2kfhA6 TYR 53 HA 0.04 0.05 0.39 -0.75 4.56 4.28 2kfhA6 TYR 53 HB2 -0.02 0.05 0.11 -0.04 3.06 3.15 2kfhA6 TYR 53 HB3 -0.06 -0.05 0.08 -0.04 2.98 2.91 2kfhA6 TYR 53 HD2 -0.10 -0.08 -0.08 -0.04 7.15 6.85 2kfhA6 TYR 53 HE2 -0.10 0.02 -0.05 -0.04 6.85 6.68 2kfhA6 ASP 54 H 0.04 0.57 -0.31 -0.55 8.40 8.15 2kfhA6 ASP 54 HA 0.20 0.01 0.47 -0.75 4.63 4.56 2kfhA6 ASP 54 HB2 -0.04 -0.00 -0.03 -0.04 2.71 2.61 2kfhA6 ASP 54 HB3 -0.10 0.11 0.06 -0.04 2.70 2.73 2kfhA6 GLU 55 H 0.02 0.44 -0.18 -0.55 8.60 8.33 2kfhA6 GLU 55 HA 0.02 0.03 0.42 -0.75 4.29 4.00 2kfhA6 GLU 55 HB2 -0.00 0.07 0.17 -0.04 2.09 2.28 2kfhA6 GLU 55 HB3 0.04 0.16 0.20 -0.04 1.99 2.35 2kfhA6 GLU 55 HG2 0.06 -0.00 -0.18 -0.04 2.34 2.18 2kfhA6 GLU 55 HG3 0.03 -0.03 0.03 -0.04 2.34 2.32 2kfhA6 ILE 56 H 0.18 0.45 -0.21 -0.55 8.25 8.12 2kfhA6 ILE 56 HA 0.18 0.07 0.37 -0.75 4.18 4.04 2kfhA6 ILE 56 HB 0.35 0.03 0.12 -0.04 1.89 2.35 2kfhA6 ILE 56 HG12 0.14 -0.02 -0.01 -0.04 1.49 1.56 2kfhA6 ILE 56 HG13 0.14 0.14 0.09 -0.04 1.21 1.54 2kfhA6 ILE 56 HG23 0.32 -0.01 -0.12 -0.04 0.93 1.08 2kfhA6 ILE 56 HD13 0.17 -0.02 -0.08 -0.04 0.88 0.90 2kfhA6 PHE 57 H 0.53 0.64 -0.13 -0.55 8.34 8.83 2kfhA6 PHE 57 HA 0.14 -0.02 0.23 -0.75 4.62 4.22 2kfhA6 PHE 57 HB2 0.57 0.11 0.10 -0.04 3.15 3.89 2kfhA6 PHE 57 HB3 0.46 0.05 0.11 -0.04 3.06 3.64 2kfhA6 PHE 57 HD2 0.02 0.04 -0.12 -0.04 7.28 7.17 2kfhA6 PHE 57 HE2 -0.10 0.02 -0.14 -0.04 7.38 7.12 2kfhA6 PHE 57 HZ -0.02 -0.09 -0.80 -0.04 7.32 6.37 2kfhA6 TYR 58 H 0.45 0.46 -0.58 -0.55 8.29 8.06 2kfhA6 TYR 58 HA -0.11 0.04 0.53 -0.75 4.56 4.27 2kfhA6 TYR 58 HB2 0.08 0.21 0.09 -0.04 3.06 3.40 2kfhA6 TYR 58 HB3 0.03 -0.05 0.13 -0.04 2.98 3.04 2kfhA6 TYR 58 HD2 0.22 -0.07 -0.09 -0.04 7.15 7.18 2kfhA6 TYR 58 HE2 0.29 -0.04 -0.04 -0.04 6.85 7.01 2kfhA6 THR 59 H 0.13 0.50 -0.35 -0.55 8.28 8.01 2kfhA6 THR 59 HA 0.03 0.16 0.94 -0.75 4.39 4.77 2kfhA6 THR 59 HB 0.04 -0.07 0.13 -0.04 4.32 4.39 2kfhA6 THR 59 HG23 0.08 0.07 0.01 -0.04 1.22 1.34 2kfhA6 LEU 60 H -0.05 0.26 -0.24 -0.55 8.37 7.79 2kfhA6 LEU 60 HA -0.05 0.13 0.60 -0.75 4.35 4.27 2kfhA6 LEU 60 HB2 -0.22 0.10 0.02 -0.04 1.64 1.49 2kfhA6 LEU 60 HB3 -0.21 -0.11 0.05 -0.04 1.64 1.34 2kfhA6 LEU 60 HG -0.01 -0.00 -0.00 -0.04 1.64 1.58 2kfhA6 LEU 60 HD13 0.11 0.02 -0.18 -0.04 0.93 0.84 2kfhA6 LEU 60 HD23 -0.09 -0.04 -0.12 -0.04 0.89 0.61 2kfhA6 SER 61 H -0.13 0.07 -0.79 -0.55 8.46 7.07 2kfhA6 SER 61 HA -0.15 0.08 0.26 -0.75 4.49 3.92 2kfhA6 SER 61 HB2 -0.10 0.14 0.13 -0.04 3.95 4.08 2kfhA6 SER 61 HB3 -0.10 -0.05 0.06 -0.04 3.93 3.80 2kfhA6 PRO 62 HA -0.47 0.09 0.36 -0.51 4.44 3.91 2kfhA6 PRO 62 HB2 -0.40 -0.20 -0.17 -0.04 2.28 1.46 2kfhA6 PRO 62 HB3 -1.50 0.11 -0.14 -0.04 2.02 0.45 2kfhA6 PRO 62 HG2 -0.55 -0.03 0.06 -0.04 2.03 1.47 2kfhA6 PRO 62 HG3 -0.89 0.05 -0.05 -0.04 2.03 1.10 2kfhA6 PRO 62 HD2 -0.27 0.10 0.18 -0.04 3.68 3.65 2kfhA6 PRO 62 HD3 -0.34 0.11 0.16 -0.04 3.65 3.54 2kfhA6 VAL 63 H -0.14 0.74 0.27 -0.55 8.24 8.56 2kfhA6 VAL 63 HA -0.08 0.16 0.95 -0.75 4.13 4.41 2kfhA6 VAL 63 HB -0.03 0.06 0.25 -0.04 2.12 2.35 2kfhA6 VAL 63 HG13 -0.02 -0.00 -0.05 -0.04 0.97 0.85 2kfhA6 VAL 63 HG23 -0.06 0.02 0.00 -0.04 0.95 0.87 2kfhA6 ASN 64 H -0.05 0.29 0.09 -0.55 8.53 8.32 2kfhA6 ASN 64 HA -0.00 0.06 0.30 -0.75 4.76 4.36 2kfhA6 ASN 64 HB2 0.01 0.18 -0.22 -0.04 2.88 2.81 2kfhA6 ASN 64 HB3 0.01 0.01 0.18 -0.04 2.79 2.95 2kfhA6 ASN 64 HD21 0.00 0.03 -0.09 -0.04 7.03 6.93 2kfhA6 ASN 64 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.67 2kfhA6 GLY 65 H 0.01 0.07 -0.57 -0.55 8.43 7.40 2kfhA6 GLY 65 HA2 0.29 0.02 0.19 -0.51 4.01 4.00 2kfhA6 GLY 65 HA3 0.12 0.16 0.66 -0.51 4.01 4.44 2kfhA6 LYS 66 H 0.10 0.27 -0.35 -0.55 8.42 7.88 2kfhA6 LYS 66 HA 0.31 0.11 0.66 -0.75 4.32 4.64 2kfhA6 LYS 66 HB2 0.06 0.19 -0.05 -0.04 1.87 2.03 2kfhA6 LYS 66 HB3 0.08 -0.02 -0.22 -0.04 1.79 1.59 2kfhA6 LYS 66 HG2 0.06 -0.15 -0.15 -0.04 1.46 1.18 2kfhA6 LYS 66 HG3 0.07 0.05 -0.44 -0.04 1.46 1.10 2kfhA6 LYS 66 HD2 0.03 0.08 -0.12 -0.04 1.69 1.64 2kfhA6 LYS 66 HD3 0.04 -0.01 -0.15 -0.04 1.68 1.52 2kfhA6 LYS 66 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 2kfhA6 LYS 66 HE3 0.01 0.05 -0.06 -0.04 2.99 2.96 2kfhA6 ILE 67 H 0.24 0.71 0.21 -0.55 8.25 8.86 2kfhA6 ILE 67 HA -0.11 0.19 1.05 -0.75 4.18 4.56 2kfhA6 ILE 67 HB -0.17 -0.02 0.08 -0.04 1.89 1.74 2kfhA6 ILE 67 HG12 0.20 0.19 0.13 -0.04 1.49 1.96 2kfhA6 ILE 67 HG13 0.00 -0.14 0.02 -0.04 1.21 1.04 2kfhA6 ILE 67 HG23 -0.70 0.04 -0.20 -0.04 0.93 0.03 2kfhA6 ILE 67 HD13 -0.75 -0.01 -0.11 -0.04 0.88 -0.02 2kfhA6 THR 68 H -0.03 0.22 0.23 -0.55 8.28 8.14 2kfhA6 THR 68 HA 0.08 0.21 0.48 -0.75 4.39 4.42 2kfhA6 THR 68 HB 0.02 -0.01 0.23 -0.04 4.32 4.52 2kfhA6 THR 68 HG23 -0.00 0.06 0.10 -0.04 1.22 1.33 2kfhA6 GLY 69 H 0.09 0.33 0.29 -0.55 8.43 8.60 2kfhA6 GLY 69 HA2 0.18 0.07 0.46 -0.51 4.01 4.22 2kfhA6 GLY 69 HA3 -0.08 0.17 0.38 -0.51 4.01 3.97 2kfhA6 ALA 70 H 0.00 0.06 -0.22 -0.55 8.40 7.69 2kfhA6 ALA 70 HA -0.03 0.17 0.61 -0.75 4.34 4.33 2kfhA6 ALA 70 HB3 -0.02 0.03 0.07 -0.04 1.41 1.46 2kfhA6 ASN 71 H 0.00 0.05 -0.19 -0.55 8.53 7.85 2kfhA6 ASN 71 HA -0.01 0.14 0.52 -0.75 4.76 4.65 2kfhA6 ASN 71 HB2 -0.06 -0.01 0.12 -0.04 2.88 2.89 2kfhA6 ASN 71 HB3 -0.09 0.14 0.10 -0.04 2.79 2.90 2kfhA6 ASN 71 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.89 2kfhA6 ASN 71 HD22 -0.04 0.03 0.02 -0.04 7.74 7.72 2kfhA6 ALA 72 H 0.08 0.58 -0.07 -0.55 8.40 8.44 2kfhA6 ALA 72 HA 0.18 0.05 0.42 -0.75 4.34 4.25 2kfhA6 ALA 72 HB3 0.43 0.01 0.01 -0.04 1.41 1.82 2kfhA6 LYS 73 H 0.05 0.31 -0.54 -0.55 8.42 7.69 2kfhA6 LYS 73 HA 0.03 0.01 0.41 -0.75 4.32 4.02 2kfhA6 LYS 73 HB2 -0.06 0.14 0.21 -0.04 1.87 2.13 2kfhA6 LYS 73 HB3 -0.01 0.20 0.20 -0.04 1.79 2.14 2kfhA6 LYS 73 HG2 -0.00 0.00 -0.22 -0.04 1.46 1.20 2kfhA6 LYS 73 HG3 -0.03 -0.04 0.01 -0.04 1.46 1.36 2kfhA6 LYS 73 HD2 -0.03 0.00 0.03 -0.04 1.69 1.65 2kfhA6 LYS 73 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 2kfhA6 LYS 73 HE2 -0.09 0.04 -0.00 -0.04 2.99 2.89 2kfhA6 LYS 73 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.85 2kfhA6 LYS 74 H 0.03 0.45 -0.23 -0.55 8.42 8.12 2kfhA6 LYS 74 HA 0.03 0.01 0.32 -0.75 4.32 3.92 2kfhA6 LYS 74 HB2 0.03 0.17 0.20 -0.04 1.87 2.23 2kfhA6 LYS 74 HB3 0.03 -0.02 0.02 -0.04 1.79 1.78 2kfhA6 LYS 74 HG2 0.01 -0.04 0.05 -0.04 1.46 1.43 2kfhA6 LYS 74 HG3 0.01 0.21 0.14 -0.04 1.46 1.78 2kfhA6 LYS 74 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.67 2kfhA6 LYS 74 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 2kfhA6 LYS 74 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.88 2kfhA6 LYS 74 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2kfhA6 GLU 75 H 0.11 0.45 -0.24 -0.55 8.60 8.37 2kfhA6 GLU 75 HA 0.12 0.06 0.39 -0.75 4.29 4.10 2kfhA6 GLU 75 HB2 0.25 0.03 0.07 -0.04 2.09 2.40 2kfhA6 GLU 75 HB3 0.31 0.05 0.13 -0.04 1.99 2.44 2kfhA6 GLU 75 HG2 0.50 -0.04 -0.06 -0.04 2.34 2.70 2kfhA6 GLU 75 HG3 0.18 0.00 -0.22 -0.04 2.34 2.26 2kfhA6 MET 76 H 0.15 0.67 -0.07 -0.55 8.47 8.67 2kfhA6 MET 76 HA 0.09 0.02 0.35 -0.75 4.52 4.23 2kfhA6 MET 76 HB2 0.10 0.08 0.09 -0.04 2.15 2.38 2kfhA6 MET 76 HB3 0.10 -0.06 0.03 -0.04 2.03 2.06 2kfhA6 MET 76 HG2 0.24 0.15 0.07 -0.04 2.63 3.05 2kfhA6 MET 76 HG3 0.25 -0.05 -0.05 -0.04 2.56 2.66 2kfhA6 MET 76 HE3 0.11 0.01 -0.01 -0.04 2.10 2.18 2kfhA6 VAL 77 H 0.06 0.60 -0.31 -0.55 8.24 8.05 2kfhA6 VAL 77 HA 0.03 0.04 0.56 -0.75 4.13 4.01 2kfhA6 VAL 77 HB 0.03 0.13 0.13 -0.04 2.12 2.36 2kfhA6 VAL 77 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 2kfhA6 VAL 77 HG23 0.01 0.01 -0.02 -0.04 0.95 0.90 2kfhA6 LYS 78 H 0.05 0.47 -0.18 -0.55 8.42 8.21 2kfhA6 LYS 78 HA 0.03 0.03 0.53 -0.75 4.32 4.15 2kfhA6 LYS 78 HB2 0.06 0.18 0.20 -0.04 1.87 2.27 2kfhA6 LYS 78 HB3 0.04 -0.07 0.08 -0.04 1.79 1.81 2kfhA6 LYS 78 HG2 0.04 0.23 0.11 -0.04 1.46 1.80 2kfhA6 LYS 78 HG3 0.05 -0.09 -0.01 -0.04 1.46 1.38 2kfhA6 LYS 78 HD2 0.03 0.00 0.04 -0.04 1.69 1.72 2kfhA6 LYS 78 HD3 0.03 -0.05 -0.00 -0.04 1.68 1.62 2kfhA6 LYS 78 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.96 2kfhA6 LYS 78 HE3 0.04 0.02 0.03 -0.04 2.99 3.04 2kfhA6 SER 79 H 0.05 0.22 -0.52 -0.55 8.46 7.66 2kfhA6 SER 79 HA 0.03 0.08 0.46 -0.75 4.49 4.30 2kfhA6 SER 79 HB2 0.04 0.16 0.09 -0.04 3.95 4.20 2kfhA6 SER 79 HB3 0.02 -0.05 0.11 -0.04 3.93 3.98 2kfhA6 LYS 80 H 0.03 0.26 -0.81 -0.55 8.42 7.34 2kfhA6 LYS 80 HA 0.02 0.05 0.24 -0.75 4.32 3.88 2kfhA6 LYS 80 HB2 0.01 -0.10 0.14 -0.04 1.87 1.89 2kfhA6 LYS 80 HB3 0.02 0.03 -0.04 -0.04 1.79 1.76 2kfhA6 LYS 80 HG2 0.02 0.06 -0.89 -0.04 1.46 0.61 2kfhA6 LYS 80 HG3 0.01 -0.03 -0.07 -0.04 1.46 1.34 2kfhA6 LYS 80 HD2 0.01 0.02 -0.06 -0.04 1.69 1.62 2kfhA6 LYS 80 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 2kfhA6 LYS 80 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2kfhA6 LYS 80 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2kfhA6 LEU 81 H 0.02 0.13 -0.48 -0.55 8.37 7.49 2kfhA6 LEU 81 HA 0.02 0.19 0.81 -0.75 4.35 4.61 2kfhA6 LEU 81 HB2 0.03 -0.04 -0.04 -0.04 1.64 1.54 2kfhA6 LEU 81 HB3 0.02 -0.07 0.00 -0.04 1.64 1.55 2kfhA6 LEU 81 HG 0.02 0.27 -0.10 -0.04 1.64 1.79 2kfhA6 LEU 81 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.84 2kfhA6 LEU 81 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 2kfhA6 PRO 82 HA 0.01 0.09 0.40 -0.51 4.44 4.44 2kfhA6 PRO 82 HB2 0.01 -0.21 0.06 -0.04 2.28 2.10 2kfhA6 PRO 82 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 2kfhA6 PRO 82 HG2 0.01 0.05 0.11 -0.04 2.03 2.16 2kfhA6 PRO 82 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 2kfhA6 PRO 82 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 2kfhA6 PRO 82 HD3 0.01 0.30 0.26 -0.04 3.65 4.19 2kfhA6 ASN 83 H 0.01 0.20 0.18 -0.55 8.53 8.37 2kfhA6 ASN 83 HA 0.01 0.15 0.33 -0.75 4.76 4.49 2kfhA6 ASN 83 HB2 -0.01 0.03 0.03 -0.04 2.88 2.88 2kfhA6 ASN 83 HB3 -0.01 0.09 0.13 -0.04 2.79 2.96 2kfhA6 ASN 83 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.98 2kfhA6 ASN 83 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.71 2kfhA6 THR 84 H 0.01 0.10 -0.15 -0.55 8.28 7.69 2kfhA6 THR 84 HA 0.01 0.10 0.41 -0.75 4.39 4.15 2kfhA6 THR 84 HB 0.01 0.00 0.02 -0.04 4.32 4.32 2kfhA6 THR 84 HG23 0.01 0.02 -0.04 -0.04 1.22 1.18 2kfhA6 VAL 85 H 0.02 0.14 -0.33 -0.55 8.24 7.51 2kfhA6 VAL 85 HA 0.03 0.07 0.44 -0.75 4.13 3.91 2kfhA6 VAL 85 HB 0.02 0.15 0.05 -0.04 2.12 2.31 2kfhA6 VAL 85 HG13 0.03 0.01 -0.05 -0.04 0.97 0.91 2kfhA6 VAL 85 HG23 0.02 -0.01 0.02 -0.04 0.95 0.94 2kfhA6 LEU 86 H 0.04 0.52 -0.23 -0.55 8.37 8.15 2kfhA6 LEU 86 HA 0.08 0.04 0.42 -0.75 4.35 4.14 2kfhA6 LEU 86 HB2 0.03 0.10 0.11 -0.04 1.64 1.84 2kfhA6 LEU 86 HB3 0.07 -0.06 -0.04 -0.04 1.64 1.57 2kfhA6 LEU 86 HG 0.03 0.27 -0.40 -0.04 1.64 1.50 2kfhA6 LEU 86 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.76 2kfhA6 LEU 86 HD23 0.05 -0.03 -0.09 -0.04 0.89 0.79 2kfhA6 GLY 87 H 0.04 0.61 -0.17 -0.55 8.43 8.36 2kfhA6 GLY 87 HA2 0.10 0.00 0.42 -0.51 4.01 4.03 2kfhA6 GLY 87 HA3 0.04 0.07 0.28 -0.51 4.01 3.90 2kfhA6 LYS 88 H 0.07 0.37 -0.29 -0.55 8.42 8.02 2kfhA6 LYS 88 HA 0.07 0.05 0.48 -0.75 4.32 4.17 2kfhA6 LYS 88 HB2 0.05 0.18 0.26 -0.04 1.87 2.31 2kfhA6 LYS 88 HB3 0.04 -0.02 0.03 -0.04 1.79 1.80 2kfhA6 LYS 88 HG2 0.04 0.17 0.10 -0.04 1.46 1.72 2kfhA6 LYS 88 HG3 0.03 -0.07 -0.01 -0.04 1.46 1.37 2kfhA6 LYS 88 HD2 0.03 0.02 0.02 -0.04 1.69 1.72 2kfhA6 LYS 88 HD3 0.04 -0.01 0.04 -0.04 1.68 1.71 2kfhA6 LYS 88 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.90 2kfhA6 LYS 88 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2kfhA6 ILE 89 H 0.09 0.69 -0.05 -0.55 8.25 8.42 2kfhA6 ILE 89 HA 0.05 0.01 0.25 -0.75 4.18 3.74 2kfhA6 ILE 89 HB 0.10 0.08 0.10 -0.04 1.89 2.13 2kfhA6 ILE 89 HG12 0.03 -0.06 -0.01 -0.04 1.49 1.41 2kfhA6 ILE 89 HG13 0.05 0.21 0.09 -0.04 1.21 1.51 2kfhA6 ILE 89 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 2kfhA6 ILE 89 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 2kfhA6 TRP 90 H 0.28 0.59 -0.29 -0.55 7.97 8.00 2kfhA6 TRP 90 HA 0.04 -0.05 0.43 -0.75 4.62 4.29 2kfhA6 TRP 90 HB2 0.03 0.04 0.07 -0.04 3.23 3.33 2kfhA6 TRP 90 HB3 0.02 0.15 0.15 -0.04 3.23 3.51 2kfhA6 TRP 90 HD1 0.02 0.11 -0.22 -0.04 7.22 7.08 2kfhA6 TRP 90 HE1 0.02 -0.04 -0.06 -0.04 10.20 10.07 2kfhA6 TRP 90 HE3 0.06 0.06 -0.08 -0.04 7.59 7.59 2kfhA6 TRP 90 HZ2 0.03 -0.21 -0.26 -0.04 7.44 6.96 2kfhA6 TRP 90 HZ3 0.07 -0.04 -0.12 -0.04 7.13 6.99 2kfhA6 TRP 90 HH2 0.04 0.01 -0.40 -0.04 7.19 6.79 2kfhA6 LYS 91 H 0.25 0.57 -0.20 -0.55 8.42 8.49 2kfhA6 LYS 91 HA 0.12 0.00 0.35 -0.75 4.32 4.04 2kfhA6 LYS 91 HB2 0.16 -0.04 0.14 -0.04 1.87 2.08 2kfhA6 LYS 91 HB3 0.09 0.17 0.20 -0.04 1.79 2.21 2kfhA6 LYS 91 HG2 0.04 0.03 -0.23 -0.04 1.46 1.26 2kfhA6 LYS 91 HG3 0.06 -0.02 0.04 -0.04 1.46 1.50 2kfhA6 LYS 91 HD2 0.06 0.01 0.01 -0.04 1.69 1.72 2kfhA6 LYS 91 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 2kfhA6 LYS 91 HE2 0.10 0.00 0.02 -0.04 2.99 3.07 2kfhA6 LYS 91 HE3 0.05 -0.04 -0.00 -0.04 2.99 2.96 2kfhA6 LEU 92 H 0.04 0.46 -0.23 -0.55 8.37 8.09 2kfhA6 LEU 92 HA -0.01 0.08 0.37 -0.75 4.35 4.04 2kfhA6 LEU 92 HB2 0.01 0.02 -0.02 -0.04 1.64 1.61 2kfhA6 LEU 92 HB3 -0.00 -0.04 -0.14 -0.04 1.64 1.42 2kfhA6 LEU 92 HG 0.01 -0.14 -0.35 -0.04 1.64 1.12 2kfhA6 LEU 92 HD13 -0.00 0.03 -0.28 -0.04 0.93 0.64 2kfhA6 LEU 92 HD23 0.03 0.08 -0.11 -0.04 0.89 0.85 2kfhA6 ALA 93 H -0.08 0.37 -0.37 -0.55 8.40 7.76 2kfhA6 ALA 93 HA -0.05 0.10 0.68 -0.75 4.34 4.32 2kfhA6 ALA 93 HB3 -0.12 0.00 0.08 -0.04 1.41 1.33 2kfhA6 ASP 94 H -0.39 0.90 0.09 -0.55 8.40 8.46 2kfhA6 ASP 94 HA -0.32 -0.09 0.72 -0.75 4.63 4.19 2kfhA6 ASP 94 HB2 -1.44 -0.01 0.09 -0.04 2.71 1.31 2kfhA6 ASP 94 HB3 -0.62 0.16 0.19 -0.04 2.70 2.39 2kfhA6 VAL 95 H -0.13 0.22 0.23 -0.55 8.24 8.01 2kfhA6 VAL 95 HA -0.07 0.26 0.41 -0.75 4.13 3.98 2kfhA6 VAL 95 HB -0.09 -0.14 0.12 -0.04 2.12 1.97 2kfhA6 VAL 95 HG13 -0.06 0.02 0.01 -0.04 0.97 0.90 2kfhA6 VAL 95 HG23 -0.07 0.08 -0.02 -0.04 0.95 0.90 2kfhA6 ASP 96 H -0.08 -0.04 0.05 -0.55 8.40 7.77 2kfhA6 ASP 96 HA -0.03 0.24 0.56 -0.75 4.63 4.64 2kfhA6 ASP 96 HB2 -0.03 0.07 0.07 -0.04 2.71 2.78 2kfhA6 ASP 96 HB3 -0.05 0.01 0.07 -0.04 2.70 2.69 2kfhA6 LYS 97 H -0.06 -0.05 -0.52 -0.55 8.42 7.25 2kfhA6 LYS 97 HA 0.06 0.00 0.25 -0.75 4.32 3.88 2kfhA6 LYS 97 HB2 0.03 0.19 -0.10 -0.04 1.87 1.95 2kfhA6 LYS 97 HB3 0.07 -0.06 0.12 -0.04 1.79 1.89 2kfhA6 LYS 97 HG2 0.04 0.05 -0.00 -0.04 1.46 1.51 2kfhA6 LYS 97 HG3 -0.01 0.12 -0.42 -0.04 1.46 1.11 2kfhA6 LYS 97 HD2 0.04 -0.08 -0.01 -0.04 1.69 1.59 2kfhA6 LYS 97 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 2kfhA6 LYS 97 HE2 0.01 0.01 -0.10 -0.04 2.99 2.86 2kfhA6 LYS 97 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.87 2kfhA6 ASP 98 H 0.04 0.03 -0.02 -0.55 8.40 7.90 2kfhA6 ASP 98 HA 0.06 0.32 0.73 -0.75 4.63 4.98 2kfhA6 ASP 98 HB2 0.04 0.04 0.09 -0.04 2.71 2.84 2kfhA6 ASP 98 HB3 0.02 0.09 -0.14 -0.04 2.70 2.63 2kfhA6 GLY 99 H 0.26 0.08 -0.15 -0.55 8.43 8.08 2kfhA6 GLY 99 HA2 0.53 0.04 0.27 -0.51 4.01 4.34 2kfhA6 GLY 99 HA3 0.20 0.13 0.45 -0.51 4.01 4.28 2kfhA6 LEU 100 H 0.18 -0.01 -0.51 -0.55 8.37 7.49 2kfhA6 LEU 100 HA 0.31 0.15 0.75 -0.75 4.35 4.81 2kfhA6 LEU 100 HB2 0.08 -0.03 -0.17 -0.04 1.64 1.48 2kfhA6 LEU 100 HB3 0.10 0.04 -0.17 -0.04 1.64 1.56 2kfhA6 LEU 100 HG 0.12 -0.06 -0.10 -0.04 1.64 1.56 2kfhA6 LEU 100 HD13 0.08 0.04 -0.19 -0.04 0.93 0.82 2kfhA6 LEU 100 HD23 0.05 -0.01 -0.37 -0.04 0.89 0.51 2kfhA6 LEU 101 H 0.13 0.62 0.16 -0.55 8.37 8.73 2kfhA6 LEU 101 HA -0.11 0.10 1.01 -0.75 4.35 4.60 2kfhA6 LEU 101 HB2 0.13 0.02 0.12 -0.04 1.64 1.86 2kfhA6 LEU 101 HB3 0.14 -0.00 -0.08 -0.04 1.64 1.66 2kfhA6 LEU 101 HG -0.41 -0.04 -0.26 -0.04 1.64 0.89 2kfhA6 LEU 101 HD13 0.22 0.01 -0.09 -0.04 0.93 1.03 2kfhA6 LEU 101 HD23 -0.65 0.04 -0.16 -0.04 0.89 0.07 2kfhA6 ASP 102 H -0.02 0.11 0.13 -0.55 8.40 8.06 2kfhA6 ASP 102 HA 0.12 0.26 0.90 -0.75 4.63 5.16 2kfhA6 ASP 102 HB2 -0.01 0.06 0.31 -0.04 2.71 3.03 2kfhA6 ASP 102 HB3 0.01 0.08 0.11 -0.04 2.70 2.87 2kfhA6 ASP 103 H -0.11 0.51 0.28 -0.55 8.40 8.52 2kfhA6 ASP 103 HA -0.92 0.10 0.31 -0.75 4.63 3.37 2kfhA6 ASP 103 HB2 -0.10 0.05 0.12 -0.04 2.71 2.74 2kfhA6 ASP 103 HB3 -0.05 -0.01 0.21 -0.04 2.70 2.81 2kfhA6 GLU 104 H -0.05 0.09 -0.14 -0.55 8.60 7.94 2kfhA6 GLU 104 HA 0.31 0.14 0.43 -0.75 4.29 4.41 2kfhA6 GLU 104 HB2 -0.11 -0.05 0.13 -0.04 2.09 2.02 2kfhA6 GLU 104 HB3 -0.33 0.07 0.04 -0.04 1.99 1.73 2kfhA6 GLU 104 HG2 -0.09 0.05 0.02 -0.04 2.34 2.28 2kfhA6 GLU 104 HG3 -0.06 -0.04 0.06 -0.04 2.34 2.27 2kfhA6 GLU 105 H -0.02 -0.01 -0.12 -0.55 8.60 7.90 2kfhA6 GLU 105 HA 0.04 0.21 0.35 -0.75 4.29 4.14 2kfhA6 GLU 105 HB2 -0.06 -0.17 0.16 -0.04 2.09 1.98 2kfhA6 GLU 105 HB3 -0.14 0.19 0.00 -0.04 1.99 2.00 2kfhA6 GLU 105 HG2 -0.09 0.15 0.19 -0.04 2.34 2.55 2kfhA6 GLU 105 HG3 -0.07 -0.12 0.17 -0.04 2.34 2.28 2kfhA6 PHE 106 H 0.07 0.62 -0.31 -0.55 8.34 8.17 2kfhA6 PHE 106 HA -0.04 0.05 0.45 -0.75 4.62 4.32 2kfhA6 PHE 106 HB2 0.06 -0.01 -0.08 -0.04 3.15 3.09 2kfhA6 PHE 106 HB3 -0.20 0.09 -0.06 -0.04 3.06 2.85 2kfhA6 PHE 106 HD2 0.20 0.01 -0.06 -0.04 7.28 7.39 2kfhA6 PHE 106 HE2 0.20 -0.00 -0.09 -0.04 7.38 7.44 2kfhA6 PHE 106 HZ 0.13 0.04 -0.09 -0.04 7.32 7.35 2kfhA6 ALA 107 H 0.02 0.34 -0.31 -0.55 8.40 7.91 2kfhA6 ALA 107 HA -0.35 0.00 0.50 -0.75 4.34 3.74 2kfhA6 ALA 107 HB3 0.12 0.06 0.11 -0.04 1.41 1.65 2kfhA6 LEU 108 H 0.04 0.53 -0.19 -0.55 8.37 8.20 2kfhA6 LEU 108 HA -0.24 0.01 0.46 -0.75 4.35 3.82 2kfhA6 LEU 108 HB2 0.38 0.01 0.14 -0.04 1.64 2.14 2kfhA6 LEU 108 HB3 0.05 0.14 0.19 -0.04 1.64 1.98 2kfhA6 LEU 108 HG 0.05 -0.06 0.07 -0.04 1.64 1.66 2kfhA6 LEU 108 HD13 0.25 0.02 0.08 -0.04 0.93 1.24 2kfhA6 LEU 108 HD23 -0.01 -0.03 -0.22 -0.04 0.89 0.60 2kfhA6 ALA 109 H -0.13 0.52 -0.11 -0.55 8.40 8.14 2kfhA6 ALA 109 HA -0.09 0.04 0.36 -0.75 4.34 3.90 2kfhA6 ALA 109 HB3 -0.09 0.03 0.10 -0.04 1.41 1.41 2kfhA6 ASN 110 H -0.58 0.74 -0.09 -0.55 8.53 8.05 2kfhA6 ASN 110 HA -0.33 0.00 0.38 -0.75 4.76 4.06 2kfhA6 ASN 110 HB2 -1.19 0.11 0.14 -0.04 2.88 1.91 2kfhA6 ASN 110 HB3 -0.50 -0.04 0.01 -0.04 2.79 2.21 2kfhA6 ASN 110 HD21 -0.96 -0.05 -0.04 -0.04 7.03 5.93 2kfhA6 ASN 110 HD22 -0.42 -0.06 0.01 -0.04 7.74 7.23 2kfhA6 HIS 111 H -0.48 0.44 -0.43 -0.55 8.41 7.39 2kfhA6 HIS 111 HA -0.21 0.00 0.44 -0.75 4.63 4.11 2kfhA6 HIS 111 HB2 -0.41 0.16 0.20 -0.04 3.26 3.17 2kfhA6 HIS 111 HB3 -0.25 0.11 0.13 -0.04 3.20 3.15 2kfhA6 HIS 111 HD2 -0.14 0.01 -0.09 -0.04 6.97 6.70 2kfhA6 HIS 111 HE1 -0.05 -0.01 0.02 -0.04 7.75 7.66 2kfhA6 LEU 112 H -0.12 0.53 -0.14 -0.55 8.37 8.09 2kfhA6 LEU 112 HA -0.08 0.03 0.53 -0.75 4.35 4.08 2kfhA6 LEU 112 HB2 -0.05 0.14 0.15 -0.04 1.64 1.83 2kfhA6 LEU 112 HB3 -0.03 -0.07 0.01 -0.04 1.64 1.52 2kfhA6 LEU 112 HG -0.02 0.13 0.01 -0.04 1.64 1.72 2kfhA6 LEU 112 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.81 2kfhA6 LEU 112 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 2kfhA6 ILE 113 H -0.12 0.61 -0.07 -0.55 8.25 8.12 2kfhA6 ILE 113 HA -0.03 0.04 0.50 -0.75 4.18 3.92 2kfhA6 ILE 113 HB -0.11 0.11 0.16 -0.04 1.89 2.01 2kfhA6 ILE 113 HG12 -0.01 -0.03 -0.01 -0.04 1.49 1.40 2kfhA6 ILE 113 HG13 -0.08 0.32 -0.02 -0.04 1.21 1.39 2kfhA6 ILE 113 HG23 -0.02 -0.00 -0.10 -0.04 0.93 0.78 2kfhA6 ILE 113 HD13 -0.04 -0.03 -0.15 -0.04 0.88 0.62 2kfhA6 LYS 114 H -0.13 0.64 -0.18 -0.55 8.42 8.20 2kfhA6 LYS 114 HA -0.05 0.02 0.40 -0.75 4.32 3.94 2kfhA6 LYS 114 HB2 -0.05 0.03 0.12 -0.04 1.87 1.93 2kfhA6 LYS 114 HB3 -0.21 0.18 0.16 -0.04 1.79 1.88 2kfhA6 LYS 114 HG2 -0.09 -0.03 -0.02 -0.04 1.46 1.28 2kfhA6 LYS 114 HG3 -0.11 -0.01 -0.18 -0.04 1.46 1.11 2kfhA6 LYS 114 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 2kfhA6 LYS 114 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.58 2kfhA6 LYS 114 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2kfhA6 LYS 114 HE3 -0.02 -0.02 0.08 -0.04 2.99 2.98 2kfhA6 VAL 115 H -0.16 0.44 -0.25 -0.55 8.24 7.71 2kfhA6 VAL 115 HA -0.13 -0.01 0.40 -0.75 4.13 3.63 2kfhA6 VAL 115 HB -0.07 0.20 0.18 -0.04 2.12 2.39 2kfhA6 VAL 115 HG13 0.01 0.01 -0.35 -0.04 0.97 0.60 2kfhA6 VAL 115 HG23 -0.20 0.08 0.05 -0.04 0.95 0.84 2kfhA6 LYS 116 H -0.03 0.50 -0.23 -0.55 8.42 8.09 2kfhA6 LYS 116 HA 0.02 0.21 0.50 -0.75 4.32 4.29 2kfhA6 LYS 116 HB2 -0.01 0.12 0.19 -0.04 1.87 2.13 2kfhA6 LYS 116 HB3 0.01 -0.03 0.07 -0.04 1.79 1.80 2kfhA6 LYS 116 HG2 -0.01 0.19 0.08 -0.04 1.46 1.69 2kfhA6 LYS 116 HG3 0.01 -0.08 0.03 -0.04 1.46 1.38 2kfhA6 LYS 116 HD2 0.02 0.20 -0.03 -0.04 1.69 1.84 2kfhA6 LYS 116 HD3 0.01 -0.16 0.04 -0.04 1.68 1.53 2kfhA6 LYS 116 HE2 0.01 -0.08 0.05 -0.04 2.99 2.93 2kfhA6 LYS 116 HE3 0.01 0.04 0.09 -0.04 2.99 3.09 2kfhA6 LEU 117 H -0.01 0.58 -0.07 -0.55 8.37 8.31 2kfhA6 LEU 117 HA 0.01 0.05 0.47 -0.75 4.35 4.12 2kfhA6 LEU 117 HB2 -0.01 0.04 0.15 -0.04 1.64 1.78 2kfhA6 LEU 117 HB3 0.00 -0.07 0.05 -0.04 1.64 1.58 2kfhA6 LEU 117 HG -0.01 0.22 0.05 -0.04 1.64 1.87 2kfhA6 LEU 117 HD13 0.00 -0.04 -0.08 -0.04 0.93 0.76 2kfhA6 LEU 117 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 2kfhA6 GLU 118 H 0.01 0.47 -0.33 -0.55 8.60 8.19 2kfhA6 GLU 118 HA 0.04 0.03 0.56 -0.75 4.29 4.16 2kfhA6 GLU 118 HB2 -0.02 0.06 0.09 -0.04 2.09 2.18 2kfhA6 GLU 118 HB3 0.11 0.04 0.10 -0.04 1.99 2.20 2kfhA6 GLU 118 HG2 -0.00 -0.07 -0.01 -0.04 2.34 2.22 2kfhA6 GLU 118 HG3 0.20 -0.00 0.02 -0.04 2.34 2.52 2kfhA6 GLY 119 H 0.05 0.24 -0.42 -0.55 8.43 7.76 2kfhA6 GLY 119 HA2 0.01 0.08 0.30 -0.51 4.01 3.89 2kfhA6 GLY 119 HA3 -0.00 0.08 0.79 -0.51 4.01 4.37 2kfhA6 HIS 120 H 0.17 0.55 0.18 -0.55 8.41 8.76 2kfhA6 HIS 120 HA -0.01 0.14 0.85 -0.75 4.63 4.85 2kfhA6 HIS 120 HB2 -0.03 0.04 0.05 -0.04 3.26 3.28 2kfhA6 HIS 120 HB3 -0.02 -0.03 0.08 -0.04 3.20 3.19 2kfhA6 HIS 120 HD2 -0.03 0.02 -0.29 -0.04 6.97 6.62 2kfhA6 HIS 120 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.63 2kfhA6 GLU 121 H 0.08 0.14 0.14 -0.55 8.60 8.41 2kfhA6 GLU 121 HA 0.03 0.20 0.92 -0.75 4.29 4.69 2kfhA6 GLU 121 HB2 0.01 0.04 -0.06 -0.04 2.09 2.03 2kfhA6 GLU 121 HB3 0.02 -0.03 0.00 -0.04 1.99 1.94 2kfhA6 GLU 121 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.23 2kfhA6 GLU 121 HG3 0.02 0.11 -0.13 -0.04 2.34 2.30 2kfhA6 LEU 122 H 0.02 0.18 0.14 -0.55 8.37 8.17 2kfhA6 LEU 122 HA 0.02 0.27 0.97 -0.75 4.35 4.86 2kfhA6 LEU 122 HB2 0.01 -0.04 0.07 -0.04 1.64 1.64 2kfhA6 LEU 122 HB3 0.01 0.07 0.01 -0.04 1.64 1.68 2kfhA6 LEU 122 HG 0.01 -0.00 0.13 -0.04 1.64 1.74 2kfhA6 LEU 122 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 2kfhA6 LEU 122 HD23 0.00 0.03 -0.02 -0.04 0.89 0.87 2kfhA6 PRO 123 HA 0.01 0.12 0.33 -0.51 4.44 4.40 2kfhA6 PRO 123 HB2 0.01 -0.03 -0.03 -0.04 2.28 2.19 2kfhA6 PRO 123 HB3 0.01 0.04 0.08 -0.04 2.02 2.12 2kfhA6 PRO 123 HG2 0.01 0.05 0.03 -0.04 2.03 2.08 2kfhA6 PRO 123 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 2kfhA6 PRO 123 HD2 0.01 0.14 0.19 -0.04 3.68 3.98 2kfhA6 PRO 123 HD3 0.02 0.23 0.28 -0.04 3.65 4.13 2kfhA6 ALA 124 H 0.01 0.03 -0.73 -0.55 8.40 7.16 2kfhA6 ALA 124 HA 0.01 0.00 0.17 -0.75 4.34 3.77 2kfhA6 ALA 124 HB3 0.02 0.05 0.03 -0.04 1.41 1.46 2kfhA6 ASP 125 H 0.00 0.02 -0.42 -0.55 8.40 7.45 2kfhA6 ASP 125 HA -0.00 0.22 0.76 -0.75 4.63 4.85 2kfhA6 ASP 125 HB2 0.00 0.14 -0.24 -0.04 2.71 2.57 2kfhA6 ASP 125 HB3 -0.00 -0.05 -0.18 -0.04 2.70 2.43 2kfhA6 LEU 126 H -0.01 0.18 0.04 -0.55 8.37 8.02 2kfhA6 LEU 126 HA -0.03 0.23 0.89 -0.75 4.35 4.69 2kfhA6 LEU 126 HB2 -0.02 -0.03 0.11 -0.04 1.64 1.66 2kfhA6 LEU 126 HB3 -0.02 0.02 -0.07 -0.04 1.64 1.53 2kfhA6 LEU 126 HG -0.01 -0.07 -0.22 -0.04 1.64 1.30 2kfhA6 LEU 126 HD13 -0.02 0.07 -0.01 -0.04 0.93 0.93 2kfhA6 LEU 126 HD23 0.00 0.06 -0.09 -0.04 0.89 0.82 2kfhA6 PRO 127 HA -0.04 0.16 0.61 -0.51 4.44 4.66 2kfhA6 PRO 127 HB2 -0.55 -0.13 -0.04 -0.04 2.28 1.52 2kfhA6 PRO 127 HB3 -0.09 0.07 0.09 -0.04 2.02 2.04 2kfhA6 PRO 127 HG2 -0.18 0.04 0.03 -0.04 2.03 1.89 2kfhA6 PRO 127 HG3 -0.05 0.06 -0.02 -0.04 2.03 1.98 2kfhA6 PRO 127 HD2 -0.10 0.06 0.21 -0.04 3.68 3.80 2kfhA6 PRO 127 HD3 -0.05 0.36 0.03 -0.04 3.65 3.95 2kfhA6 PRO 128 HA 0.02 0.13 0.32 -0.51 4.44 4.40 2kfhA6 PRO 128 HB2 0.10 0.00 0.03 -0.04 2.28 2.37 2kfhA6 PRO 128 HB3 0.06 0.07 0.08 -0.04 2.02 2.18 2kfhA6 PRO 128 HG2 0.07 0.04 0.09 -0.04 2.03 2.19 2kfhA6 PRO 128 HG3 0.04 0.09 0.10 -0.04 2.03 2.23 2kfhA6 PRO 128 HD2 0.06 0.07 0.20 -0.04 3.68 3.97 2kfhA6 PRO 128 HD3 0.01 0.21 0.26 -0.04 3.65 4.10 2kfhA6 HIS 129 H 0.02 0.10 -0.30 -0.55 8.41 7.69 2kfhA6 HIS 129 HA 0.11 0.20 0.46 -0.75 4.63 4.63 2kfhA6 HIS 129 HB2 0.07 0.04 0.17 -0.04 3.26 3.50 2kfhA6 HIS 129 HB3 0.05 -0.01 0.05 -0.04 3.20 3.24 2kfhA6 HIS 129 HD2 0.01 -0.05 -0.10 -0.04 6.97 6.78 2kfhA6 HIS 129 HE1 0.02 0.02 -0.02 -0.04 7.75 7.73 2kfhA6 LEU 130 H -0.11 0.49 -0.55 -0.55 8.37 7.66 2kfhA6 LEU 130 HA 0.12 0.04 0.83 -0.75 4.35 4.59 2kfhA6 LEU 130 HB2 -0.13 0.13 0.11 -0.04 1.64 1.72 2kfhA6 LEU 130 HB3 0.03 0.03 -0.03 -0.04 1.64 1.63 2kfhA6 LEU 130 HG -0.07 0.03 0.03 -0.04 1.64 1.60 2kfhA6 LEU 130 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 2kfhA6 LEU 130 HD23 -0.25 -0.01 -0.16 -0.04 0.89 0.43 2kfhA6 VAL 131 H 0.07 0.19 -0.17 -0.55 8.24 7.78 2kfhA6 VAL 131 HA 0.01 0.11 0.46 -0.75 4.13 3.97 2kfhA6 VAL 131 HB -0.03 0.06 0.07 -0.04 2.12 2.18 2kfhA6 VAL 131 HG13 -0.09 0.01 -0.18 -0.04 0.97 0.66 2kfhA6 VAL 131 HG23 -0.02 0.02 -0.08 -0.04 0.95 0.83 2kfhA6 PRO 132 HA -2.04 0.08 0.40 -0.51 4.44 2.38 2kfhA6 PRO 132 HB2 -0.47 -0.12 0.05 -0.04 2.28 1.70 2kfhA6 PRO 132 HB3 -1.09 -0.03 0.09 -0.04 2.02 0.94 2kfhA6 PRO 132 HG2 -0.24 -0.01 0.08 -0.04 2.03 1.82 2kfhA6 PRO 132 HG3 -0.34 0.07 0.06 -0.04 2.03 1.79 2kfhA6 PRO 132 HD2 -0.16 0.10 0.18 -0.04 3.68 3.76 2kfhA6 PRO 132 HD3 0.02 0.36 0.31 -0.04 3.65 4.30 2kfhA6 PRO 133 HA -0.17 0.17 0.32 -0.51 4.44 4.25 2kfhA6 PRO 133 HB2 -0.12 0.04 0.02 -0.04 2.28 2.18 2kfhA6 PRO 133 HB3 -0.10 0.12 0.16 -0.04 2.02 2.16 2kfhA6 PRO 133 HG2 -0.24 -0.02 0.09 -0.04 2.03 1.82 2kfhA6 PRO 133 HG3 -0.10 0.03 0.12 -0.04 2.03 2.04 2kfhA6 PRO 133 HD2 -1.10 0.01 0.24 -0.04 3.68 2.79 2kfhA6 PRO 133 HD3 -0.62 0.21 0.20 -0.04 3.65 3.40 2kfhA6 SER 134 H -0.32 0.02 -0.42 -0.55 8.46 7.20 2kfhA6 SER 134 HA -0.11 0.17 0.54 -0.75 4.49 4.34 2kfhA6 SER 134 HB2 -0.18 -0.04 -0.03 -0.04 3.95 3.66 2kfhA6 SER 134 HB3 -0.11 0.04 0.09 -0.04 3.93 3.91 2kfhA6 LYS 135 H -0.22 0.45 -0.36 -0.55 8.42 7.74 2kfhA6 LYS 135 HA -0.09 0.21 0.79 -0.75 4.32 4.47 2kfhA6 LYS 135 HB2 -0.18 0.02 0.05 -0.04 1.87 1.73 2kfhA6 LYS 135 HB3 -0.10 0.03 0.15 -0.04 1.79 1.83 2kfhA6 LYS 135 HG2 -0.10 -0.05 -0.04 -0.04 1.46 1.23 2kfhA6 LYS 135 HG3 -0.10 0.13 -0.23 -0.04 1.46 1.22 2kfhA6 LYS 135 HD2 -0.20 -0.10 -0.15 -0.04 1.69 1.20 2kfhA6 LYS 135 HD3 -0.18 0.03 0.01 -0.04 1.68 1.50 2kfhA6 LYS 135 HE2 -0.10 -0.07 0.04 -0.04 2.99 2.82 2kfhA6 LYS 135 HE3 -0.09 0.09 -0.04 -0.04 2.99 2.90 2kfhA6 ARG 136 H -0.10 0.19 -0.37 -0.55 8.46 7.62 2kfhA6 ARG 136 HA -0.06 0.09 0.50 -0.75 4.34 4.12 2kfhA6 ARG 136 HB2 -0.03 -0.03 -0.02 -0.04 1.90 1.77 2kfhA6 ARG 136 HB3 -0.09 0.07 -0.10 -0.04 1.80 1.64 2kfhA6 ARG 136 HG2 -0.08 0.24 0.11 -0.04 1.67 1.90 2kfhA6 ARG 136 HG3 -0.04 -0.05 0.15 -0.04 1.67 1.69 2kfhA6 ARG 136 HD2 -0.03 -0.01 0.04 -0.04 3.22 3.18 2kfhA6 ARG 136 HD3 -0.07 -0.06 0.08 -0.04 3.22 3.13 2kfhA6 ARG 137 H -0.03 0.36 0.22 -0.55 8.46 8.45 2kfhA6 ARG 137 HA 0.01 0.12 0.72 -0.75 4.34 4.44 2kfhA6 ARG 137 HB2 -0.02 0.04 -0.15 -0.04 1.90 1.74 2kfhA6 ARG 137 HB3 -0.02 0.03 0.00 -0.04 1.80 1.77 2kfhA6 ARG 137 HG2 -0.00 -0.01 -0.13 -0.04 1.67 1.48 2kfhA6 ARG 137 HG3 0.01 -0.01 -0.51 -0.04 1.67 1.13 2kfhA6 ARG 137 HD2 0.02 0.02 -0.06 -0.04 3.22 3.16 2kfhA6 ARG 137 HD3 0.01 0.00 0.07 -0.04 3.22 3.26 2kfhA6 HIS 138 H 0.10 0.17 0.04 -0.55 8.41 8.18 2kfhA6 HIS 138 HA -0.01 0.13 0.70 -0.75 4.63 4.70 2kfhA6 HIS 138 HB2 -0.01 0.01 0.07 -0.04 3.26 3.30 2kfhA6 HIS 138 HB3 -0.01 -0.01 0.20 -0.04 3.20 3.34 2kfhA6 HIS 138 HD2 -0.00 -0.03 -0.13 -0.04 6.97 6.76 2kfhA6 HIS 138 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 2kfhA6 GLU 139 H -0.15 0.35 0.09 -0.55 8.60 8.34 2kfhA6 GLU 139 HA -0.01 0.23 0.73 -0.75 4.29 4.49 2kfhA6 GLU 139 HB2 -0.06 0.04 0.07 -0.04 2.09 2.10 2kfhA6 GLU 139 HB3 -0.03 0.00 0.05 -0.04 1.99 1.97 2kfhA6 GLU 139 HG2 -0.01 0.03 -0.22 -0.04 2.34 2.10 2kfhA6 GLU 139 HG3 -0.03 0.06 -0.26 -0.04 2.34 2.07