============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 11 1.000 -16.061 -4.067 1.358 -99.200 -91.000 TRP 20 1.040 15.222 5.671 -4.105 -99.200 -91.000 TRP6 20 1.020 15.392 3.353 -3.517 -99.200 -91.000 PHE 30 1.000 -0.481 -1.868 -10.495 -99.200 -91.000 HIS 37 0.900 -13.924 4.985 1.186 -99.200 -91.000 HIS 44 0.900 -4.672 6.386 4.000 -99.200 -91.000 PHE 45 1.000 1.114 7.758 -1.533 -99.200 -91.000 TYR 47 0.840 5.410 10.301 5.902 -99.200 -91.000 PHE 58 1.000 -1.172 0.303 4.512 -99.200 -91.000 HIS 80 0.900 8.430 2.549 -19.769 -99.200 -91.000 TYR 82 0.840 8.003 -6.137 -9.244 -99.200 -91.000 PHE 86 1.000 -0.785 -10.030 1.342 -99.200 -91.000 HIS 89 0.900 -6.257 -6.095 8.884 -99.200 -91.000 TRP 95 1.040 0.139 -1.453 14.470 -99.200 -91.000 TRP6 95 1.020 2.326 -1.782 13.549 -99.200 -91.000 HIS 99 0.900 4.301 2.677 16.249 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kfyA1 MET 1 H 0.03 0.00 0.10 -0.55 8.47 8.06 2kfyA1 MET 1 HA 0.01 -0.05 0.17 -0.75 4.52 3.90 2kfyA1 MET 1 HB2 0.01 0.15 -0.04 -0.04 2.15 2.22 2kfyA1 MET 1 HB3 0.01 -0.25 0.06 -0.04 2.03 1.80 2kfyA1 MET 1 HG2 0.01 -0.00 0.03 -0.04 2.63 2.63 2kfyA1 MET 1 HG3 0.00 0.04 -0.01 -0.04 2.56 2.56 2kfyA1 MET 1 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 2kfyA1 MET 2 H 0.01 0.07 0.12 -0.55 8.47 8.11 2kfyA1 MET 2 HA 0.00 0.22 0.67 -0.75 4.52 4.66 2kfyA1 MET 2 HB2 0.00 0.04 0.18 -0.04 2.15 2.33 2kfyA1 MET 2 HB3 0.01 0.05 -0.12 -0.04 2.03 1.92 2kfyA1 MET 2 HG2 0.01 -0.09 -0.05 -0.04 2.63 2.45 2kfyA1 MET 2 HG3 0.00 0.05 -0.16 -0.04 2.56 2.41 2kfyA1 MET 2 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 2kfyA1 LEU 3 H 0.00 -0.02 0.13 -0.55 8.37 7.94 2kfyA1 LEU 3 HA 0.00 0.20 0.70 -0.75 4.35 4.50 2kfyA1 LEU 3 HB2 0.00 0.04 0.18 -0.04 1.64 1.82 2kfyA1 LEU 3 HB3 0.00 0.08 -0.06 -0.04 1.64 1.62 2kfyA1 LEU 3 HG 0.00 -0.21 -0.04 -0.04 1.64 1.36 2kfyA1 LEU 3 HD13 0.00 0.02 -0.15 -0.04 0.93 0.76 2kfyA1 LEU 3 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 2kfyA1 GLY 4 H 0.00 0.15 0.07 -0.55 8.43 8.11 2kfyA1 GLY 4 HA2 -0.00 0.14 0.55 -0.51 4.01 4.19 2kfyA1 GLY 4 HA3 -0.00 0.04 0.30 -0.51 4.01 3.84 2kfyA1 PRO 5 HA -0.00 0.08 0.40 -0.51 4.44 4.41 2kfyA1 PRO 5 HB2 -0.00 0.08 0.05 -0.04 2.28 2.37 2kfyA1 PRO 5 HB3 -0.00 0.03 0.12 -0.04 2.02 2.12 2kfyA1 PRO 5 HG2 -0.01 0.03 0.02 -0.04 2.03 2.03 2kfyA1 PRO 5 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 2kfyA1 PRO 5 HD2 -0.00 0.09 0.21 -0.04 3.68 3.93 2kfyA1 PRO 5 HD3 -0.00 0.15 0.19 -0.04 3.65 3.94 2kfyA1 GLU 6 H -0.01 0.22 0.23 -0.55 8.60 8.51 2kfyA1 GLU 6 HA -0.01 0.13 0.67 -0.75 4.29 4.33 2kfyA1 GLU 6 HB2 -0.01 0.01 0.01 -0.04 2.09 2.06 2kfyA1 GLU 6 HB3 -0.00 -0.12 0.19 -0.04 1.99 2.01 2kfyA1 GLU 6 HG2 -0.00 0.14 -0.40 -0.04 2.34 2.03 2kfyA1 GLU 6 HG3 0.00 0.05 0.00 -0.04 2.34 2.35 2kfyA1 GLY 7 H -0.01 0.06 0.23 -0.55 8.43 8.16 2kfyA1 GLY 7 HA2 0.01 0.14 0.54 -0.51 4.01 4.19 2kfyA1 GLY 7 HA3 -0.08 0.04 0.35 -0.51 4.01 3.80 2kfyA1 GLY 8 H 0.01 0.14 0.27 -0.55 8.43 8.30 2kfyA1 GLY 8 HA2 0.11 0.04 0.31 -0.51 4.01 3.96 2kfyA1 GLY 8 HA3 0.09 0.14 0.34 -0.51 4.01 4.07 2kfyA1 GLU 9 H 0.12 0.18 0.25 -0.55 8.60 8.61 2kfyA1 GLU 9 HA 0.01 0.19 0.79 -0.75 4.29 4.53 2kfyA1 GLU 9 HB2 0.00 -0.06 0.06 -0.04 2.09 2.06 2kfyA1 GLU 9 HB3 -0.03 0.04 0.22 -0.04 1.99 2.18 2kfyA1 GLU 9 HG2 -0.03 0.13 -0.02 -0.04 2.34 2.38 2kfyA1 GLU 9 HG3 -0.07 -0.13 -0.53 -0.04 2.34 1.57 2kfyA1 GLY 10 H 0.06 0.31 0.39 -0.55 8.43 8.65 2kfyA1 GLY 10 HA2 -0.31 0.20 0.71 -0.51 4.01 4.10 2kfyA1 GLY 10 HA3 -0.08 -0.01 0.29 -0.51 4.01 3.70 2kfyA1 PHE 11 H -0.28 0.22 0.02 -0.55 8.34 7.75 2kfyA1 PHE 11 HA 0.04 0.14 0.55 -0.75 4.62 4.59 2kfyA1 PHE 11 HB2 0.07 0.12 -0.03 -0.04 3.15 3.27 2kfyA1 PHE 11 HB3 0.05 -0.00 -0.17 -0.04 3.06 2.90 2kfyA1 PHE 11 HD2 0.04 0.15 -0.26 -0.04 7.28 7.17 2kfyA1 PHE 11 HE2 0.02 0.09 -0.01 -0.04 7.38 7.45 2kfyA1 PHE 11 HZ 0.02 0.08 0.02 -0.04 7.32 7.40 2kfyA1 VAL 12 H 0.12 0.46 -0.62 -0.55 8.24 7.65 2kfyA1 VAL 12 HA 0.11 0.26 0.89 -0.75 4.13 4.63 2kfyA1 VAL 12 HB 0.01 -0.20 -0.23 -0.04 2.12 1.66 2kfyA1 VAL 12 HG13 0.02 0.02 -0.17 -0.04 0.97 0.80 2kfyA1 VAL 12 HG23 0.00 -0.01 -0.23 -0.04 0.95 0.67 2kfyA1 VAL 13 H 0.13 0.59 0.25 -0.55 8.24 8.65 2kfyA1 VAL 13 HA 0.15 0.08 0.87 -0.75 4.13 4.47 2kfyA1 VAL 13 HB 0.12 0.17 0.13 -0.04 2.12 2.50 2kfyA1 VAL 13 HG13 0.09 -0.04 -0.20 -0.04 0.97 0.77 2kfyA1 VAL 13 HG23 0.11 0.01 -0.08 -0.04 0.95 0.95 2kfyA1 LYS 14 H 0.19 0.73 0.27 -0.55 8.42 9.06 2kfyA1 LYS 14 HA 0.04 0.09 0.84 -0.75 4.32 4.53 2kfyA1 LYS 14 HB2 0.11 -0.02 -0.03 -0.04 1.87 1.88 2kfyA1 LYS 14 HB3 -0.15 0.07 0.10 -0.04 1.79 1.78 2kfyA1 LYS 14 HG2 0.35 -0.15 -0.13 -0.04 1.46 1.49 2kfyA1 LYS 14 HG3 0.30 0.14 -0.21 -0.04 1.46 1.65 2kfyA1 LYS 14 HD2 0.04 0.03 -0.07 -0.04 1.69 1.64 2kfyA1 LYS 14 HD3 0.07 -0.01 -0.06 -0.04 1.68 1.65 2kfyA1 LYS 14 HE2 0.23 -0.23 -0.00 -0.04 2.99 2.95 2kfyA1 LYS 14 HE3 0.48 0.35 0.03 -0.04 2.99 3.82 2kfyA1 LEU 15 H -0.23 0.65 0.28 -0.55 8.37 8.52 2kfyA1 LEU 15 HA -0.03 0.37 0.84 -0.75 4.35 4.78 2kfyA1 LEU 15 HB2 -0.03 -0.08 -0.47 -0.04 1.64 1.02 2kfyA1 LEU 15 HB3 -0.08 -0.10 -0.22 -0.04 1.64 1.21 2kfyA1 LEU 15 HG -0.02 -0.09 -0.16 -0.04 1.64 1.34 2kfyA1 LEU 15 HD13 -0.13 0.01 -0.06 -0.04 0.93 0.71 2kfyA1 LEU 15 HD23 0.06 0.04 -0.03 -0.04 0.89 0.92 2kfyA1 ARG 16 H -0.10 0.57 0.28 -0.55 8.46 8.65 2kfyA1 ARG 16 HA -0.08 0.15 0.73 -0.75 4.34 4.39 2kfyA1 ARG 16 HB2 -0.09 -0.01 -0.11 -0.04 1.90 1.65 2kfyA1 ARG 16 HB3 -0.09 -0.05 -0.05 -0.04 1.80 1.56 2kfyA1 ARG 16 HG2 -0.12 0.02 -0.14 -0.04 1.67 1.39 2kfyA1 ARG 16 HG3 -0.06 0.22 0.13 -0.04 1.67 1.91 2kfyA1 ARG 16 HD2 -0.07 -0.03 -0.09 -0.04 3.22 2.99 2kfyA1 ARG 16 HD3 -0.05 0.00 -0.05 -0.04 3.22 3.08 2kfyA1 GLY 17 H -0.07 0.40 0.23 -0.55 8.43 8.44 2kfyA1 GLY 17 HA2 -0.20 0.03 0.32 -0.51 4.01 3.66 2kfyA1 GLY 17 HA3 -0.26 0.14 1.06 -0.51 4.01 4.44 2kfyA1 LEU 18 H -0.17 0.32 0.23 -0.55 8.37 8.19 2kfyA1 LEU 18 HA -0.08 -0.07 0.33 -0.75 4.35 3.77 2kfyA1 LEU 18 HB2 -0.03 0.22 -0.04 -0.04 1.64 1.75 2kfyA1 LEU 18 HB3 -0.03 -0.04 0.10 -0.04 1.64 1.62 2kfyA1 LEU 18 HG -0.13 -0.03 -0.48 -0.04 1.64 0.96 2kfyA1 LEU 18 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.68 2kfyA1 LEU 18 HD23 -0.10 0.01 -0.09 -0.04 0.89 0.68 2kfyA1 PRO 19 HA -0.27 0.06 0.44 -0.51 4.44 4.16 2kfyA1 PRO 19 HB2 -0.04 0.13 0.13 -0.04 2.28 2.45 2kfyA1 PRO 19 HB3 -0.16 -0.01 0.20 -0.04 2.02 2.01 2kfyA1 PRO 19 HG2 -0.05 0.03 0.11 -0.04 2.03 2.08 2kfyA1 PRO 19 HG3 -0.11 0.04 0.11 -0.04 2.03 2.03 2kfyA1 PRO 19 HD2 -0.04 0.16 0.21 -0.04 3.68 3.97 2kfyA1 PRO 19 HD3 -0.06 0.03 0.18 -0.04 3.65 3.77 2kfyA1 TRP 20 H -0.18 0.10 0.17 -0.55 7.97 7.50 2kfyA1 TRP 20 HA -0.02 0.12 0.36 -0.75 4.62 4.33 2kfyA1 TRP 20 HB2 -0.02 -0.03 0.09 -0.04 3.23 3.23 2kfyA1 TRP 20 HB3 -0.02 -0.01 0.14 -0.04 3.23 3.30 2kfyA1 TRP 20 HD1 -0.01 -0.00 0.05 -0.04 7.22 7.21 2kfyA1 TRP 20 HE1 -0.01 0.00 0.03 -0.04 10.20 10.18 2kfyA1 TRP 20 HE3 -0.02 0.06 -0.03 -0.04 7.59 7.57 2kfyA1 TRP 20 HZ2 -0.00 -0.01 0.01 -0.04 7.44 7.40 2kfyA1 TRP 20 HZ3 -0.01 0.03 -0.02 -0.04 7.13 7.09 2kfyA1 TRP 20 HH2 -0.00 -0.00 -0.00 -0.04 7.19 7.14 2kfyA1 SER 21 H 0.09 0.06 -0.58 -0.55 8.46 7.49 2kfyA1 SER 21 HA 0.01 0.10 0.62 -0.75 4.49 4.48 2kfyA1 SER 21 HB2 0.02 -0.04 -0.07 -0.04 3.95 3.82 2kfyA1 SER 21 HB3 -0.05 0.02 0.07 -0.04 3.93 3.92 2kfyA1 CYS 22 H -0.14 0.25 0.16 -0.55 8.50 8.22 2kfyA1 CYS 22 HA -0.03 0.11 0.53 -0.75 4.58 4.44 2kfyA1 CYS 22 HB2 0.04 -0.15 0.12 -0.04 2.97 2.94 2kfyA1 CYS 22 HB3 0.01 0.18 -0.18 -0.04 2.97 2.94 2kfyA1 SER 23 H 0.02 0.17 0.19 -0.55 8.46 8.30 2kfyA1 SER 23 HA -0.10 0.27 0.83 -0.75 4.49 4.74 2kfyA1 SER 23 HB2 0.02 -0.05 0.05 -0.04 3.95 3.93 2kfyA1 SER 23 HB3 0.01 -0.03 0.14 -0.04 3.93 4.01 2kfyA1 VAL 24 H 0.13 0.28 0.17 -0.55 8.24 8.26 2kfyA1 VAL 24 HA 0.28 0.12 0.34 -0.75 4.13 4.11 2kfyA1 VAL 24 HB 0.14 0.04 0.14 -0.04 2.12 2.39 2kfyA1 VAL 24 HG13 0.22 0.05 0.10 -0.04 0.97 1.30 2kfyA1 VAL 24 HG23 0.07 0.00 -0.09 -0.04 0.95 0.89 2kfyA1 GLU 25 H 0.08 0.05 -0.40 -0.55 8.60 7.79 2kfyA1 GLU 25 HA 0.06 0.15 0.53 -0.75 4.29 4.27 2kfyA1 GLU 25 HB2 0.04 -0.00 -0.01 -0.04 2.09 2.08 2kfyA1 GLU 25 HB3 0.04 0.09 0.02 -0.04 1.99 2.10 2kfyA1 GLU 25 HG2 0.04 0.04 -0.04 -0.04 2.34 2.34 2kfyA1 GLU 25 HG3 0.05 -0.10 -0.00 -0.04 2.34 2.24 2kfyA1 ASP 26 H 0.08 0.21 -0.17 -0.55 8.40 7.97 2kfyA1 ASP 26 HA 0.08 0.17 0.54 -0.75 4.63 4.66 2kfyA1 ASP 26 HB2 0.07 0.04 0.14 -0.04 2.71 2.92 2kfyA1 ASP 26 HB3 0.06 0.07 0.02 -0.04 2.70 2.80 2kfyA1 VAL 27 H 0.13 0.25 -0.10 -0.55 8.24 7.97 2kfyA1 VAL 27 HA 0.12 0.13 0.38 -0.75 4.13 4.00 2kfyA1 VAL 27 HB 0.13 0.03 -0.00 -0.04 2.12 2.23 2kfyA1 VAL 27 HG13 0.09 -0.01 0.00 -0.04 0.97 1.02 2kfyA1 VAL 27 HG23 0.05 0.02 -0.13 -0.04 0.95 0.86 2kfyA1 GLN 28 H 0.10 0.29 -0.29 -0.55 8.47 8.02 2kfyA1 GLN 28 HA 0.08 0.08 0.40 -0.75 4.36 4.16 2kfyA1 GLN 28 HB2 0.05 -0.00 -0.00 -0.04 2.15 2.16 2kfyA1 GLN 28 HB3 0.06 -0.01 0.06 -0.04 2.02 2.08 2kfyA1 GLN 28 HG2 0.07 -0.02 0.14 -0.04 2.40 2.55 2kfyA1 GLN 28 HG3 0.05 0.09 -0.19 -0.04 2.39 2.31 2kfyA1 GLN 28 HE21 0.06 0.38 -0.12 -0.04 6.97 7.25 2kfyA1 GLN 28 HE22 0.05 -0.12 -0.10 -0.04 7.69 7.48 2kfyA1 ASN 29 H 0.09 0.17 -0.58 -0.55 8.53 7.67 2kfyA1 ASN 29 HA 0.05 0.07 0.46 -0.75 4.76 4.59 2kfyA1 ASN 29 HB2 0.06 -0.04 0.09 -0.04 2.88 2.95 2kfyA1 ASN 29 HB3 0.08 0.12 0.21 -0.04 2.79 3.16 2kfyA1 ASN 29 HD21 0.15 0.53 0.07 -0.04 7.03 7.74 2kfyA1 ASN 29 HD22 0.15 -0.10 -0.12 -0.04 7.74 7.64 2kfyA1 PHE 30 H 0.22 0.22 -0.52 -0.55 8.34 7.71 2kfyA1 PHE 30 HA 0.03 0.10 0.48 -0.75 4.62 4.47 2kfyA1 PHE 30 HB2 0.03 -0.01 0.00 -0.04 3.15 3.13 2kfyA1 PHE 30 HB3 0.03 0.11 0.06 -0.04 3.06 3.22 2kfyA1 PHE 30 HD2 0.03 -0.00 -0.21 -0.04 7.28 7.06 2kfyA1 PHE 30 HE2 0.04 -0.03 -0.31 -0.04 7.38 7.04 2kfyA1 PHE 30 HZ 0.05 0.14 -0.13 -0.04 7.32 7.34 2kfyA1 LEU 31 H 0.13 0.29 -0.31 -0.55 8.37 7.93 2kfyA1 LEU 31 HA -0.12 0.20 0.75 -0.75 4.35 4.43 2kfyA1 LEU 31 HB2 0.07 0.02 0.06 -0.04 1.64 1.75 2kfyA1 LEU 31 HB3 0.03 -0.11 0.08 -0.04 1.64 1.60 2kfyA1 LEU 31 HG 0.12 -0.05 -0.08 -0.04 1.64 1.59 2kfyA1 LEU 31 HD13 0.09 0.04 -0.16 -0.04 0.93 0.86 2kfyA1 LEU 31 HD23 0.28 -0.03 -0.12 -0.04 0.89 0.98 2kfyA1 SER 32 H -0.10 0.36 -0.71 -0.55 8.46 7.46 2kfyA1 SER 32 HA -0.01 0.12 0.21 -0.75 4.49 4.06 2kfyA1 SER 32 HB2 -0.02 -0.05 0.14 -0.04 3.95 3.98 2kfyA1 SER 32 HB3 -0.03 0.28 0.06 -0.04 3.93 4.21 2kfyA1 ASP 33 H -0.04 0.08 -1.00 -0.55 8.40 6.90 2kfyA1 ASP 33 HA -0.02 0.18 0.79 -0.75 4.63 4.83 2kfyA1 ASP 33 HB2 -0.04 0.00 -0.11 -0.04 2.71 2.52 2kfyA1 ASP 33 HB3 -0.03 -0.03 0.10 -0.04 2.70 2.69 2kfyA1 CYS 34 H -0.01 0.57 0.11 -0.55 8.50 8.62 2kfyA1 CYS 34 HA -0.01 0.09 0.79 -0.75 4.58 4.69 2kfyA1 CYS 34 HB2 0.02 0.15 0.03 -0.04 2.97 3.13 2kfyA1 CYS 34 HB3 0.02 -0.13 0.13 -0.04 2.97 2.94 2kfyA1 THR 35 H 0.02 0.12 0.23 -0.55 8.28 8.10 2kfyA1 THR 35 HA 0.02 0.22 0.78 -0.75 4.39 4.66 2kfyA1 THR 35 HB 0.00 -0.15 0.11 -0.04 4.32 4.24 2kfyA1 THR 35 HG23 0.00 -0.03 -0.17 -0.04 1.22 0.99 2kfyA1 ILE 36 H 0.04 0.18 0.03 -0.55 8.25 7.95 2kfyA1 ILE 36 HA 0.08 0.52 0.74 -0.75 4.18 4.77 2kfyA1 ILE 36 HB 0.05 -0.16 0.22 -0.04 1.89 1.95 2kfyA1 ILE 36 HG12 0.05 0.00 -0.07 -0.04 1.49 1.43 2kfyA1 ILE 36 HG13 0.06 0.11 -0.22 -0.04 1.21 1.11 2kfyA1 ILE 36 HG23 0.04 0.01 0.04 -0.04 0.93 0.98 2kfyA1 ILE 36 HD13 0.04 -0.01 -0.06 -0.04 0.88 0.82 2kfyA1 HIS 37 H 0.10 0.15 -0.72 -0.55 8.41 7.39 2kfyA1 HIS 37 HA 0.04 0.03 0.02 -0.75 4.63 3.96 2kfyA1 HIS 37 HB2 0.06 -0.02 -0.53 -0.04 3.26 2.72 2kfyA1 HIS 37 HB3 0.03 0.11 -0.03 -0.04 3.20 3.27 2kfyA1 HIS 37 HD2 0.03 0.04 -0.23 -0.04 6.97 6.76 2kfyA1 HIS 37 HE1 0.06 -0.03 0.04 -0.04 7.75 7.77 2kfyA1 ASP 38 H 0.12 0.62 -0.14 -0.55 8.40 8.44 2kfyA1 ASP 38 HA 0.01 0.13 0.32 -0.75 4.63 4.35 2kfyA1 ASP 38 HB2 0.10 0.03 -0.28 -0.04 2.71 2.52 2kfyA1 ASP 38 HB3 0.05 -0.04 0.04 -0.04 2.70 2.71 2kfyA1 GLY 39 H 0.06 0.23 -0.08 -0.55 8.43 8.09 2kfyA1 GLY 39 HA2 0.04 0.05 0.33 -0.51 4.01 3.92 2kfyA1 GLY 39 HA3 0.03 0.21 0.84 -0.51 4.01 4.58 2kfyA1 ALA 40 H 0.03 0.27 0.14 -0.55 8.40 8.29 2kfyA1 ALA 40 HA 0.04 0.04 0.49 -0.75 4.34 4.15 2kfyA1 ALA 40 HB3 0.03 0.03 0.12 -0.04 1.41 1.56 2kfyA1 ALA 41 H 0.02 -0.00 -1.30 -0.55 8.40 6.57 2kfyA1 ALA 41 HA -0.00 0.23 0.75 -0.75 4.34 4.57 2kfyA1 ALA 41 HB3 0.03 0.02 -0.05 -0.04 1.41 1.37 2kfyA1 GLY 42 H -0.02 0.24 0.01 -0.55 8.43 8.12 2kfyA1 GLY 42 HA2 -0.08 0.16 0.65 -0.51 4.01 4.23 2kfyA1 GLY 42 HA3 0.03 0.13 0.42 -0.51 4.01 4.09 2kfyA1 VAL 43 H -0.09 -0.07 0.09 -0.55 8.24 7.62 2kfyA1 VAL 43 HA -0.14 0.11 0.69 -0.75 4.13 4.04 2kfyA1 VAL 43 HB -0.02 -0.02 0.16 -0.04 2.12 2.21 2kfyA1 VAL 43 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.84 2kfyA1 VAL 43 HG23 -0.29 0.00 0.09 -0.04 0.95 0.71 2kfyA1 HIS 44 H -0.37 0.41 0.34 -0.55 8.41 8.24 2kfyA1 HIS 44 HA -0.02 0.13 0.52 -0.75 4.63 4.50 2kfyA1 HIS 44 HB2 0.06 -0.06 -0.06 -0.04 3.26 3.15 2kfyA1 HIS 44 HB3 0.13 0.03 0.06 -0.04 3.20 3.37 2kfyA1 HIS 44 HD2 -0.03 -0.11 -0.27 -0.04 6.97 6.52 2kfyA1 HIS 44 HE1 -0.02 -0.00 -0.04 -0.04 7.75 7.65 2kfyA1 PHE 45 H 0.32 0.32 0.24 -0.55 8.34 8.66 2kfyA1 PHE 45 HA 0.13 0.10 0.82 -0.75 4.62 4.92 2kfyA1 PHE 45 HB2 0.19 0.00 -0.04 -0.04 3.15 3.25 2kfyA1 PHE 45 HB3 0.15 0.04 0.12 -0.04 3.06 3.32 2kfyA1 PHE 45 HD2 0.07 0.03 -0.10 -0.04 7.28 7.24 2kfyA1 PHE 45 HE2 0.03 -0.04 -0.15 -0.04 7.38 7.19 2kfyA1 PHE 45 HZ 0.03 -0.15 -0.36 -0.04 7.32 6.81 2kfyA1 ILE 46 H 0.30 0.39 0.36 -0.55 8.25 8.75 2kfyA1 ILE 46 HA 0.05 0.20 0.91 -0.75 4.18 4.59 2kfyA1 ILE 46 HB 0.05 -0.07 0.07 -0.04 1.89 1.90 2kfyA1 ILE 46 HG12 0.21 0.13 -0.37 -0.04 1.49 1.42 2kfyA1 ILE 46 HG13 0.07 -0.09 -0.48 -0.04 1.21 0.67 2kfyA1 ILE 46 HG23 0.00 0.04 0.04 -0.04 0.93 0.98 2kfyA1 ILE 46 HD13 -0.09 -0.01 -0.23 -0.04 0.88 0.51 2kfyA1 TYR 47 H -0.34 0.33 0.24 -0.55 8.29 7.97 2kfyA1 TYR 47 HA 0.00 0.02 0.86 -0.75 4.56 4.69 2kfyA1 TYR 47 HB2 -0.01 0.11 0.07 -0.04 3.06 3.20 2kfyA1 TYR 47 HB3 0.02 -0.01 -0.24 -0.04 2.98 2.72 2kfyA1 TYR 47 HD2 0.05 -0.02 -0.36 -0.04 7.15 6.78 2kfyA1 TYR 47 HE2 0.05 0.02 -0.12 -0.04 6.85 6.75 2kfyA1 THR 48 H 0.18 0.47 0.28 -0.55 8.28 8.67 2kfyA1 THR 48 HA -0.01 0.24 0.69 -0.75 4.39 4.55 2kfyA1 THR 48 HB -0.02 -0.08 0.09 -0.04 4.32 4.27 2kfyA1 THR 48 HG23 -0.05 0.02 -0.39 -0.04 1.22 0.75 2kfyA1 ARG 49 H 0.01 0.22 0.14 -0.55 8.46 8.28 2kfyA1 ARG 49 HA 0.06 0.12 0.38 -0.75 4.34 4.14 2kfyA1 ARG 49 HB2 0.01 0.05 0.09 -0.04 1.90 2.01 2kfyA1 ARG 49 HB3 0.02 0.04 0.13 -0.04 1.80 1.94 2kfyA1 ARG 49 HG2 -0.02 0.06 0.04 -0.04 1.67 1.71 2kfyA1 ARG 49 HG3 -0.01 -0.14 0.09 -0.04 1.67 1.57 2kfyA1 ARG 49 HD2 -0.01 0.06 -0.60 -0.04 3.22 2.62 2kfyA1 ARG 49 HD3 -0.01 0.02 -0.09 -0.04 3.22 3.10 2kfyA1 GLU 50 H -0.01 -0.02 -0.33 -0.55 8.60 7.70 2kfyA1 GLU 50 HA -0.02 0.08 0.41 -0.75 4.29 4.00 2kfyA1 GLU 50 HB2 -0.04 -0.02 0.06 -0.04 2.09 2.05 2kfyA1 GLU 50 HB3 -0.04 -0.04 -0.04 -0.04 1.99 1.83 2kfyA1 GLU 50 HG2 -0.07 0.03 -0.20 -0.04 2.34 2.06 2kfyA1 GLU 50 HG3 -0.05 0.02 0.06 -0.04 2.34 2.34 2kfyA1 GLY 51 H 0.00 0.17 -0.24 -0.55 8.43 7.81 2kfyA1 GLY 51 HA2 -0.03 0.03 0.19 -0.51 4.01 3.69 2kfyA1 GLY 51 HA3 -0.04 0.19 0.82 -0.51 4.01 4.47 2kfyA1 ARG 52 H -0.00 0.13 0.20 -0.55 8.46 8.23 2kfyA1 ARG 52 HA -0.04 0.12 0.67 -0.75 4.34 4.33 2kfyA1 ARG 52 HB2 -0.16 0.08 0.12 -0.04 1.90 1.90 2kfyA1 ARG 52 HB3 -0.15 0.09 -0.19 -0.04 1.80 1.51 2kfyA1 ARG 52 HG2 -0.10 -0.17 -0.20 -0.04 1.67 1.15 2kfyA1 ARG 52 HG3 -0.10 0.08 -0.26 -0.04 1.67 1.36 2kfyA1 ARG 52 HD2 -0.39 0.08 -0.06 -0.04 3.22 2.81 2kfyA1 ARG 52 HD3 -0.27 0.01 -0.12 -0.04 3.22 2.79 2kfyA1 GLN 53 H 0.02 0.27 0.25 -0.55 8.47 8.47 2kfyA1 GLN 53 HA 0.14 0.08 0.88 -0.75 4.36 4.70 2kfyA1 GLN 53 HB2 0.09 0.20 0.22 -0.04 2.15 2.62 2kfyA1 GLN 53 HB3 0.11 -0.03 0.29 -0.04 2.02 2.35 2kfyA1 GLN 53 HG2 0.02 0.04 0.26 -0.04 2.40 2.67 2kfyA1 GLN 53 HG3 0.00 -0.07 0.15 -0.04 2.39 2.44 2kfyA1 GLN 53 HE21 0.18 0.01 0.11 -0.04 6.97 7.23 2kfyA1 GLN 53 HE22 0.21 -0.07 -0.14 -0.04 7.69 7.65 2kfyA1 SER 54 H 0.09 0.62 0.25 -0.55 8.46 8.87 2kfyA1 SER 54 HA -0.01 0.10 0.46 -0.75 4.49 4.28 2kfyA1 SER 54 HB2 0.02 -0.05 -0.01 -0.04 3.95 3.87 2kfyA1 SER 54 HB3 -0.00 0.04 0.04 -0.04 3.93 3.97 2kfyA1 GLY 55 H 0.07 0.05 -0.13 -0.55 8.43 7.87 2kfyA1 GLY 55 HA2 0.10 0.11 0.23 -0.51 4.01 3.94 2kfyA1 GLY 55 HA3 0.06 0.18 0.78 -0.51 4.01 4.52 2kfyA1 GLU 56 H 0.03 0.00 0.14 -0.55 8.60 8.23 2kfyA1 GLU 56 HA -0.06 0.24 0.99 -0.75 4.29 4.71 2kfyA1 GLU 56 HB2 -0.09 -0.08 -0.06 -0.04 2.09 1.82 2kfyA1 GLU 56 HB3 -0.20 0.07 0.15 -0.04 1.99 1.97 2kfyA1 GLU 56 HG2 -0.07 0.11 -0.13 -0.04 2.34 2.21 2kfyA1 GLU 56 HG3 -0.03 -0.07 -0.58 -0.04 2.34 1.62 2kfyA1 ALA 57 H -0.25 0.72 0.38 -0.55 8.40 8.71 2kfyA1 ALA 57 HA -0.07 -0.03 0.50 -0.75 4.34 3.98 2kfyA1 ALA 57 HB3 -0.04 0.09 -0.00 -0.04 1.41 1.42 2kfyA1 PHE 58 H 0.00 0.37 0.04 -0.55 8.34 8.20 2kfyA1 PHE 58 HA 0.00 0.15 0.77 -0.75 4.62 4.79 2kfyA1 PHE 58 HB2 -0.00 -0.02 -0.07 -0.04 3.15 3.02 2kfyA1 PHE 58 HB3 -0.00 -0.01 0.05 -0.04 3.06 3.05 2kfyA1 PHE 58 HD2 -0.02 0.01 -0.20 -0.04 7.28 7.02 2kfyA1 PHE 58 HE2 -0.01 0.00 -0.17 -0.04 7.38 7.17 2kfyA1 PHE 58 HZ 0.04 0.06 -0.20 -0.04 7.32 7.17 2kfyA1 VAL 59 H 0.21 0.66 0.21 -0.55 8.24 8.77 2kfyA1 VAL 59 HA 0.07 0.12 0.81 -0.75 4.13 4.37 2kfyA1 VAL 59 HB 0.09 -0.02 0.02 -0.04 2.12 2.17 2kfyA1 VAL 59 HG13 0.07 0.03 -0.14 -0.04 0.97 0.89 2kfyA1 VAL 59 HG23 0.02 -0.01 -0.32 -0.04 0.95 0.60 2kfyA1 GLU 60 H 0.10 0.47 0.17 -0.55 8.60 8.80 2kfyA1 GLU 60 HA 0.08 -0.05 0.70 -0.75 4.29 4.27 2kfyA1 GLU 60 HB2 0.03 0.07 0.09 -0.04 2.09 2.24 2kfyA1 GLU 60 HB3 -0.07 0.04 0.07 -0.04 1.99 2.00 2kfyA1 GLU 60 HG2 0.01 -0.12 0.01 -0.04 2.34 2.19 2kfyA1 GLU 60 HG3 0.19 0.07 0.03 -0.04 2.34 2.58 2kfyA1 LEU 61 H 0.17 0.33 0.32 -0.55 8.37 8.65 2kfyA1 LEU 61 HA 0.13 0.22 0.95 -0.75 4.35 4.90 2kfyA1 LEU 61 HB2 0.14 0.05 0.07 -0.04 1.64 1.87 2kfyA1 LEU 61 HB3 0.07 -0.20 0.26 -0.04 1.64 1.73 2kfyA1 LEU 61 HG 0.12 0.01 -0.38 -0.04 1.64 1.35 2kfyA1 LEU 61 HD13 0.09 -0.04 -0.44 -0.04 0.93 0.49 2kfyA1 LEU 61 HD23 0.08 0.03 -0.12 -0.04 0.89 0.83 2kfyA1 GLY 62 H 0.06 0.10 0.25 -0.55 8.43 8.29 2kfyA1 GLY 62 HA2 0.03 0.22 0.68 -0.51 4.01 4.44 2kfyA1 GLY 62 HA3 -0.01 0.02 0.35 -0.51 4.01 3.86 2kfyA1 SER 63 H -0.06 0.06 0.22 -0.55 8.46 8.13 2kfyA1 SER 63 HA -0.70 0.27 0.77 -0.75 4.49 4.07 2kfyA1 SER 63 HB2 -0.19 -0.08 0.03 -0.04 3.95 3.67 2kfyA1 SER 63 HB3 -0.34 -0.05 0.18 -0.04 3.93 3.68 2kfyA1 GLU 64 H -1.23 0.29 0.18 -0.55 8.60 7.29 2kfyA1 GLU 64 HA -0.32 0.10 0.46 -0.75 4.29 3.77 2kfyA1 GLU 64 HB2 -0.28 0.07 0.12 -0.04 2.09 1.95 2kfyA1 GLU 64 HB3 -0.26 0.02 0.11 -0.04 1.99 1.81 2kfyA1 GLU 64 HG2 -0.05 -0.00 -0.15 -0.04 2.34 2.09 2kfyA1 GLU 64 HG3 0.06 0.01 0.06 -0.04 2.34 2.42 2kfyA1 ASP 65 H -0.25 0.08 -0.23 -0.55 8.40 7.45 2kfyA1 ASP 65 HA -0.08 0.15 0.43 -0.75 4.63 4.38 2kfyA1 ASP 65 HB2 -0.09 0.02 0.08 -0.04 2.71 2.67 2kfyA1 ASP 65 HB3 -0.10 -0.01 0.02 -0.04 2.70 2.57 2kfyA1 ASP 66 H -0.12 0.14 -0.32 -0.55 8.40 7.55 2kfyA1 ASP 66 HA -0.02 0.19 0.51 -0.75 4.63 4.55 2kfyA1 ASP 66 HB2 -0.02 0.08 0.23 -0.04 2.71 2.97 2kfyA1 ASP 66 HB3 0.01 0.06 0.14 -0.04 2.70 2.87 2kfyA1 VAL 67 H -0.02 0.25 -0.12 -0.55 8.24 7.80 2kfyA1 VAL 67 HA 0.06 0.11 0.39 -0.75 4.13 3.92 2kfyA1 VAL 67 HB 0.13 -0.05 -0.06 -0.04 2.12 2.10 2kfyA1 VAL 67 HG13 0.11 0.06 0.13 -0.04 0.97 1.23 2kfyA1 VAL 67 HG23 0.07 0.03 -0.08 -0.04 0.95 0.94 2kfyA1 LYS 68 H -0.01 0.42 -0.18 -0.55 8.42 8.09 2kfyA1 LYS 68 HA -0.00 0.05 0.44 -0.75 4.32 4.06 2kfyA1 LYS 68 HB2 -0.03 0.06 0.14 -0.04 1.87 2.00 2kfyA1 LYS 68 HB3 -0.02 0.02 -0.01 -0.04 1.79 1.74 2kfyA1 LYS 68 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 2kfyA1 LYS 68 HG3 -0.01 0.06 0.09 -0.04 1.46 1.56 2kfyA1 LYS 68 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.52 2kfyA1 LYS 68 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.63 2kfyA1 LYS 68 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2kfyA1 LYS 68 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2kfyA1 MET 69 H -0.02 0.36 -0.29 -0.55 8.47 7.97 2kfyA1 MET 69 HA -0.02 0.05 0.37 -0.75 4.52 4.16 2kfyA1 MET 69 HB2 -0.02 0.04 0.11 -0.04 2.15 2.24 2kfyA1 MET 69 HB3 -0.03 -0.03 -0.06 -0.04 2.03 1.88 2kfyA1 MET 69 HG2 -0.03 -0.04 0.02 -0.04 2.63 2.55 2kfyA1 MET 69 HG3 -0.03 0.10 0.09 -0.04 2.56 2.68 2kfyA1 MET 69 HE3 -0.03 -0.02 -0.07 -0.04 2.10 1.93 2kfyA1 ALA 70 H 0.01 0.34 -0.45 -0.55 8.40 7.76 2kfyA1 ALA 70 HA 0.02 0.06 0.45 -0.75 4.34 4.11 2kfyA1 ALA 70 HB3 0.06 0.03 0.02 -0.04 1.41 1.47 2kfyA1 LEU 71 H 0.01 0.38 -0.34 -0.55 8.37 7.88 2kfyA1 LEU 71 HA 0.04 0.05 0.43 -0.75 4.35 4.12 2kfyA1 LEU 71 HB2 -0.01 0.18 0.10 -0.04 1.64 1.87 2kfyA1 LEU 71 HB3 -0.03 -0.05 0.07 -0.04 1.64 1.59 2kfyA1 LEU 71 HG 0.01 0.21 0.01 -0.04 1.64 1.83 2kfyA1 LEU 71 HD13 -0.04 -0.04 -0.05 -0.04 0.93 0.76 2kfyA1 LEU 71 HD23 -0.04 -0.01 -0.23 -0.04 0.89 0.57 2kfyA1 LYS 72 H -0.00 0.26 -0.47 -0.55 8.42 7.66 2kfyA1 LYS 72 HA 0.00 0.05 0.45 -0.75 4.32 4.07 2kfyA1 LYS 72 HB2 -0.03 0.20 0.04 -0.04 1.87 2.04 2kfyA1 LYS 72 HB3 -0.02 -0.04 0.11 -0.04 1.79 1.80 2kfyA1 LYS 72 HG2 -0.01 0.21 0.07 -0.04 1.46 1.70 2kfyA1 LYS 72 HG3 -0.02 -0.05 0.00 -0.04 1.46 1.36 2kfyA1 LYS 72 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 2kfyA1 LYS 72 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.57 2kfyA1 LYS 72 HE2 -0.01 0.06 -0.09 -0.04 2.99 2.90 2kfyA1 LYS 72 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.83 2kfyA1 LYS 73 H 0.03 0.25 -0.74 -0.55 8.42 7.40 2kfyA1 LYS 73 HA 0.04 0.15 0.72 -0.75 4.32 4.47 2kfyA1 LYS 73 HB2 -0.11 -0.09 0.17 -0.04 1.87 1.79 2kfyA1 LYS 73 HB3 -0.12 0.05 -0.12 -0.04 1.79 1.56 2kfyA1 LYS 73 HG2 0.04 0.09 -0.18 -0.04 1.46 1.37 2kfyA1 LYS 73 HG3 -0.71 0.05 -0.02 -0.04 1.46 0.74 2kfyA1 LYS 73 HD2 -0.06 -0.07 -0.13 -0.04 1.69 1.39 2kfyA1 LYS 73 HD3 -0.09 -0.06 0.04 -0.04 1.68 1.53 2kfyA1 LYS 73 HE2 -0.32 0.10 0.04 -0.04 2.99 2.76 2kfyA1 LYS 73 HE3 -0.17 -0.03 -0.09 -0.04 2.99 2.66 2kfyA1 ASP 74 H 0.08 0.38 -0.20 -0.55 8.40 8.11 2kfyA1 ASP 74 HA 0.16 0.00 0.36 -0.75 4.63 4.39 2kfyA1 ASP 74 HB2 0.12 0.15 0.24 -0.04 2.71 3.18 2kfyA1 ASP 74 HB3 0.07 0.12 0.21 -0.04 2.70 3.06 2kfyA1 ARG 75 H 0.16 -0.03 -0.65 -0.55 8.46 7.39 2kfyA1 ARG 75 HA 0.24 0.35 0.86 -0.75 4.34 5.04 2kfyA1 ARG 75 HB2 0.12 -0.07 0.00 -0.04 1.90 1.91 2kfyA1 ARG 75 HB3 0.22 -0.01 0.25 -0.04 1.80 2.21 2kfyA1 ARG 75 HG2 0.19 0.08 0.16 -0.04 1.67 2.06 2kfyA1 ARG 75 HG3 0.14 -0.09 -0.53 -0.04 1.67 1.15 2kfyA1 ARG 75 HD2 0.12 -0.02 -0.01 -0.04 3.22 3.27 2kfyA1 ARG 75 HD3 0.09 -0.04 -0.04 -0.04 3.22 3.19 2kfyA1 GLU 76 H 0.31 0.43 0.05 -0.55 8.60 8.85 2kfyA1 GLU 76 HA 0.16 0.06 0.46 -0.75 4.29 4.22 2kfyA1 GLU 76 HB2 0.28 0.09 0.12 -0.04 2.09 2.54 2kfyA1 GLU 76 HB3 0.14 -0.10 0.26 -0.04 1.99 2.24 2kfyA1 GLU 76 HG2 0.10 -0.12 0.14 -0.04 2.34 2.43 2kfyA1 GLU 76 HG3 -0.00 0.05 0.12 -0.04 2.34 2.46 2kfyA1 SER 77 H 0.21 0.25 0.23 -0.55 8.46 8.60 2kfyA1 SER 77 HA 0.20 0.06 0.95 -0.75 4.49 4.95 2kfyA1 SER 77 HB2 0.10 -0.01 0.06 -0.04 3.95 4.06 2kfyA1 SER 77 HB3 0.16 0.08 -0.16 -0.04 3.93 3.97 2kfyA1 MET 78 H 0.11 0.35 0.28 -0.55 8.47 8.66 2kfyA1 MET 78 HA 0.16 0.18 0.64 -0.75 4.52 4.75 2kfyA1 MET 78 HB2 0.08 -0.09 0.14 -0.04 2.15 2.24 2kfyA1 MET 78 HB3 0.10 0.03 0.06 -0.04 2.03 2.18 2kfyA1 MET 78 HG2 0.22 0.08 -0.01 -0.04 2.63 2.87 2kfyA1 MET 78 HG3 0.16 -0.01 -0.04 -0.04 2.56 2.62 2kfyA1 MET 78 HE3 0.04 0.01 -0.13 -0.04 2.10 1.97 2kfyA1 GLY 79 H 0.02 0.06 0.02 -0.55 8.43 7.98 2kfyA1 GLY 79 HA2 -0.13 0.06 0.24 -0.51 4.01 3.68 2kfyA1 GLY 79 HA3 -0.23 0.23 0.78 -0.51 4.01 4.29 2kfyA1 HIS 80 H 0.03 -0.11 0.16 -0.55 8.41 7.94 2kfyA1 HIS 80 HA 0.01 0.22 0.76 -0.75 4.63 4.86 2kfyA1 HIS 80 HB2 0.00 -0.03 -0.02 -0.04 3.26 3.17 2kfyA1 HIS 80 HB3 -0.00 0.02 0.12 -0.04 3.20 3.29 2kfyA1 HIS 80 HD2 0.00 -0.00 0.06 -0.04 6.97 6.98 2kfyA1 HIS 80 HE1 0.01 0.00 -0.06 -0.04 7.75 7.66 2kfyA1 ARG 81 H 0.07 -0.11 0.30 -0.55 8.46 8.16 2kfyA1 ARG 81 HA 0.07 0.18 0.49 -0.75 4.34 4.32 2kfyA1 ARG 81 HB2 0.02 0.09 -0.14 -0.04 1.90 1.83 2kfyA1 ARG 81 HB3 0.01 -0.05 0.01 -0.04 1.80 1.73 2kfyA1 ARG 81 HG2 -0.07 -0.04 -0.01 -0.04 1.67 1.51 2kfyA1 ARG 81 HG3 -0.03 -0.02 0.18 -0.04 1.67 1.76 2kfyA1 ARG 81 HD2 0.02 0.03 0.19 -0.04 3.22 3.42 2kfyA1 ARG 81 HD3 -0.05 0.02 0.07 -0.04 3.22 3.22 2kfyA1 TYR 82 H 0.11 0.19 0.20 -0.55 8.29 8.24 2kfyA1 TYR 82 HA -0.00 0.09 1.19 -0.75 4.56 5.08 2kfyA1 TYR 82 HB2 0.02 0.17 0.06 -0.04 3.06 3.27 2kfyA1 TYR 82 HB3 -0.00 -0.11 -0.04 -0.04 2.98 2.78 2kfyA1 TYR 82 HD2 0.00 0.15 0.05 -0.04 7.15 7.31 2kfyA1 TYR 82 HE2 0.01 -0.01 0.02 -0.04 6.85 6.82 2kfyA1 ILE 83 H 0.13 0.90 0.36 -0.55 8.25 9.09 2kfyA1 ILE 83 HA -0.38 0.14 1.02 -0.75 4.18 4.21 2kfyA1 ILE 83 HB -0.84 0.03 -0.16 -0.04 1.89 0.88 2kfyA1 ILE 83 HG12 -0.65 -0.01 -0.17 -0.04 1.49 0.62 2kfyA1 ILE 83 HG13 -0.32 0.06 -0.30 -0.04 1.21 0.61 2kfyA1 ILE 83 HG23 -0.91 0.04 -0.05 -0.04 0.93 -0.03 2kfyA1 ILE 83 HD13 -0.07 -0.05 -0.19 -0.04 0.88 0.53 2kfyA1 GLU 84 H -0.25 0.41 0.35 -0.55 8.60 8.57 2kfyA1 GLU 84 HA 0.06 0.38 0.85 -0.75 4.29 4.82 2kfyA1 GLU 84 HB2 -0.15 0.01 -0.03 -0.04 2.09 1.88 2kfyA1 GLU 84 HB3 -0.01 -0.04 -0.04 -0.04 1.99 1.85 2kfyA1 GLU 84 HG2 0.10 0.14 0.20 -0.04 2.34 2.74 2kfyA1 GLU 84 HG3 -0.15 0.02 -0.29 -0.04 2.34 1.88 2kfyA1 VAL 85 H 0.13 0.69 0.38 -0.55 8.24 8.89 2kfyA1 VAL 85 HA 0.10 0.26 0.77 -0.75 4.13 4.50 2kfyA1 VAL 85 HB 0.15 -0.07 -0.06 -0.04 2.12 2.10 2kfyA1 VAL 85 HG13 0.13 0.01 -0.03 -0.04 0.97 1.03 2kfyA1 VAL 85 HG23 0.29 0.04 -0.34 -0.04 0.95 0.90 2kfyA1 PHE 86 H 0.18 0.41 0.24 -0.55 8.34 8.62 2kfyA1 PHE 86 HA 0.05 0.12 0.63 -0.75 4.62 4.67 2kfyA1 PHE 86 HB2 0.03 0.12 -0.30 -0.04 3.15 2.96 2kfyA1 PHE 86 HB3 0.03 -0.07 -0.05 -0.04 3.06 2.93 2kfyA1 PHE 86 HD2 0.05 0.15 0.04 -0.04 7.28 7.48 2kfyA1 PHE 86 HE2 0.04 0.02 0.07 -0.04 7.38 7.46 2kfyA1 PHE 86 HZ 0.03 -0.01 0.06 -0.04 7.32 7.35 2kfyA1 LYS 87 H -0.71 0.15 0.19 -0.55 8.42 7.50 2kfyA1 LYS 87 HA 0.03 0.09 0.56 -0.75 4.32 4.25 2kfyA1 LYS 87 HB2 -0.19 0.00 0.10 -0.04 1.87 1.74 2kfyA1 LYS 87 HB3 -0.18 0.15 -0.01 -0.04 1.79 1.71 2kfyA1 LYS 87 HG2 0.05 0.05 0.05 -0.04 1.46 1.57 2kfyA1 LYS 87 HG3 0.02 0.03 0.11 -0.04 1.46 1.58 2kfyA1 LYS 87 HD2 -0.04 0.05 -0.05 -0.04 1.69 1.61 2kfyA1 LYS 87 HD3 -0.03 -0.20 -0.20 -0.04 1.68 1.21 2kfyA1 LYS 87 HE2 0.06 -0.08 -0.05 -0.04 2.99 2.87 2kfyA1 LYS 87 HE3 0.06 0.02 -0.01 -0.04 2.99 3.03 2kfyA1 SER 88 H 0.10 0.41 0.42 -0.55 8.46 8.85 2kfyA1 SER 88 HA 0.19 0.22 0.81 -0.75 4.49 4.96 2kfyA1 SER 88 HB2 0.20 0.13 -0.34 -0.04 3.95 3.89 2kfyA1 SER 88 HB3 0.09 0.04 -0.49 -0.04 3.93 3.53 2kfyA1 HIS 89 H -0.35 -0.03 0.19 -0.55 8.41 7.68 2kfyA1 HIS 89 HA -0.02 0.13 0.72 -0.75 4.63 4.70 2kfyA1 HIS 89 HB2 -0.03 0.15 0.12 -0.04 3.26 3.46 2kfyA1 HIS 89 HB3 -0.01 -0.11 -0.04 -0.04 3.20 3.00 2kfyA1 HIS 89 HD2 0.04 0.12 -0.10 -0.04 6.97 6.98 2kfyA1 HIS 89 HE1 -0.06 0.12 -0.07 -0.04 7.75 7.68 2kfyA1 ARG 90 H -0.27 -0.02 0.10 -0.55 8.46 7.71 2kfyA1 ARG 90 HA -0.26 0.04 0.32 -0.75 4.34 3.69 2kfyA1 ARG 90 HB2 -0.09 -0.06 -0.34 -0.04 1.90 1.36 2kfyA1 ARG 90 HB3 -0.09 0.25 0.04 -0.04 1.80 1.96 2kfyA1 ARG 90 HG2 -0.14 0.02 0.01 -0.04 1.67 1.51 2kfyA1 ARG 90 HG3 -0.16 -0.02 0.01 -0.04 1.67 1.46 2kfyA1 ARG 90 HD2 -0.09 -0.03 -0.07 -0.04 3.22 2.99 2kfyA1 ARG 90 HD3 -0.08 0.06 -0.05 -0.04 3.22 3.11 2kfyA1 THR 91 H -0.09 0.33 -0.70 -0.55 8.28 7.27 2kfyA1 THR 91 HA -0.03 0.18 0.53 -0.75 4.39 4.32 2kfyA1 THR 91 HB 0.30 -0.06 -0.00 -0.04 4.32 4.52 2kfyA1 THR 91 HG23 0.07 0.03 -0.06 -0.04 1.22 1.22 2kfyA1 GLU 92 H -0.54 -0.01 -0.16 -0.55 8.60 7.35 2kfyA1 GLU 92 HA 0.01 0.20 0.47 -0.75 4.29 4.22 2kfyA1 GLU 92 HB2 -0.15 0.05 0.04 -0.04 2.09 1.99 2kfyA1 GLU 92 HB3 -0.28 -0.13 -0.01 -0.04 1.99 1.53 2kfyA1 GLU 92 HG2 0.16 0.01 -0.22 -0.04 2.34 2.25 2kfyA1 GLU 92 HG3 -0.07 0.07 -0.01 -0.04 2.34 2.28 2kfyA1 MET 93 H -0.44 -0.14 -0.42 -0.55 8.47 6.92 2kfyA1 MET 93 HA -1.76 0.11 0.28 -0.75 4.52 2.39 2kfyA1 MET 93 HB2 -0.86 -0.12 0.02 -0.04 2.15 1.15 2kfyA1 MET 93 HB3 -0.50 0.16 0.09 -0.04 2.03 1.73 2kfyA1 MET 93 HG2 -1.48 0.01 -0.05 -0.04 2.63 1.06 2kfyA1 MET 93 HG3 -0.56 -0.02 -0.09 -0.04 2.56 1.85 2kfyA1 MET 93 HE3 -0.28 0.02 -0.05 -0.04 2.10 1.75 2kfyA1 ASP 94 H -0.23 0.44 -0.27 -0.55 8.40 7.79 2kfyA1 ASP 94 HA -0.17 0.06 0.40 -0.75 4.63 4.17 2kfyA1 ASP 94 HB2 -0.12 0.03 0.11 -0.04 2.71 2.69 2kfyA1 ASP 94 HB3 -0.04 0.11 0.06 -0.04 2.70 2.80 2kfyA1 TRP 95 H 0.11 0.19 -0.52 -0.55 7.97 7.21 2kfyA1 TRP 95 HA -0.05 0.07 0.32 -0.75 4.62 4.20 2kfyA1 TRP 95 HB2 -0.04 0.08 0.12 -0.04 3.23 3.34 2kfyA1 TRP 95 HB3 -0.03 0.06 0.12 -0.04 3.23 3.34 2kfyA1 TRP 95 HD1 -0.04 -0.01 -0.00 -0.04 7.22 7.13 2kfyA1 TRP 95 HE1 -0.04 -0.00 -0.01 -0.04 10.20 10.11 2kfyA1 TRP 95 HE3 0.06 0.03 -0.35 -0.04 7.59 7.28 2kfyA1 TRP 95 HZ2 0.06 0.00 -0.01 -0.04 7.44 7.45 2kfyA1 TRP 95 HZ3 0.06 -0.01 -0.08 -0.04 7.13 7.06 2kfyA1 TRP 95 HH2 0.08 0.01 -0.03 -0.04 7.19 7.21 2kfyA1 VAL 96 H 0.11 0.23 -0.45 -0.55 8.24 7.58 2kfyA1 VAL 96 HA -0.10 0.17 0.82 -0.75 4.13 4.28 2kfyA1 VAL 96 HB 0.56 0.03 -0.12 -0.04 2.12 2.55 2kfyA1 VAL 96 HG13 0.43 0.09 -0.06 -0.04 0.97 1.39 2kfyA1 VAL 96 HG23 0.14 -0.01 -0.01 -0.04 0.95 1.03 2kfyA1 LEU 97 H -0.05 0.38 0.05 -0.55 8.37 8.20 2kfyA1 LEU 97 HA 0.01 0.09 0.63 -0.75 4.35 4.32 2kfyA1 LEU 97 HB2 -0.18 0.17 0.20 -0.04 1.64 1.79 2kfyA1 LEU 97 HB3 -0.07 -0.00 0.06 -0.04 1.64 1.60 2kfyA1 LEU 97 HG -0.36 -0.05 0.03 -0.04 1.64 1.21 2kfyA1 LEU 97 HD13 0.19 -0.03 0.19 -0.04 0.93 1.24 2kfyA1 LEU 97 HD23 0.07 -0.02 -0.02 -0.04 0.89 0.87 2kfyA1 LYS 98 H -0.09 0.03 -0.67 -0.55 8.42 7.13 2kfyA1 LYS 98 HA -0.06 0.16 0.74 -0.75 4.32 4.41 2kfyA1 LYS 98 HB2 -0.09 0.13 -0.02 -0.04 1.87 1.84 2kfyA1 LYS 98 HB3 -0.06 -0.02 0.14 -0.04 1.79 1.80 2kfyA1 LYS 98 HG2 -0.03 0.08 -0.08 -0.04 1.46 1.39 2kfyA1 LYS 98 HG3 -0.05 -0.09 -0.41 -0.04 1.46 0.87 2kfyA1 LYS 98 HD2 -0.05 0.01 -0.03 -0.04 1.69 1.59 2kfyA1 LYS 98 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.59 2kfyA1 LYS 98 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.89 2kfyA1 LYS 98 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.94 2kfyA1 HIS 99 H -0.12 0.06 -0.12 -0.55 8.41 7.68 2kfyA1 HIS 99 HA -0.22 0.16 0.70 -0.75 4.63 4.51 2kfyA1 HIS 99 HB2 -0.44 -0.00 -0.23 -0.04 3.26 2.55 2kfyA1 HIS 99 HB3 -0.71 0.19 0.10 -0.04 3.20 2.74 2kfyA1 HIS 99 HD2 -0.21 0.04 0.12 -0.04 6.97 6.88 2kfyA1 HIS 99 HE1 -0.18 -0.04 0.02 -0.04 7.75 7.51 2kfyA1 SER 100 H -0.18 0.02 0.13 -0.55 8.46 7.88 2kfyA1 SER 100 HA -0.18 0.01 0.53 -0.75 4.49 4.10 2kfyA1 SER 100 HB2 -0.18 0.03 0.21 -0.04 3.95 3.97 2kfyA1 SER 100 HB3 -0.14 0.12 0.28 -0.04 3.93 4.15 2kfyA1 GLY 101 H -0.14 0.22 0.29 -0.55 8.43 8.25 2kfyA1 GLY 101 HA2 -0.12 -0.06 0.45 -0.51 4.01 3.77 2kfyA1 GLY 101 HA3 -0.16 0.14 0.39 -0.51 4.01 3.87 2kfyA1 PRO 102 HA -0.05 0.13 0.29 -0.51 4.44 4.30 2kfyA1 PRO 102 HB2 -0.04 0.07 0.08 -0.04 2.28 2.35 2kfyA1 PRO 102 HB3 -0.04 -0.02 0.08 -0.04 2.02 1.99 2kfyA1 PRO 102 HG2 -0.05 0.08 0.08 -0.04 2.03 2.10 2kfyA1 PRO 102 HG3 -0.04 0.02 0.08 -0.04 2.03 2.05 2kfyA1 PRO 102 HD2 -0.08 0.19 0.22 -0.04 3.68 3.96 2kfyA1 PRO 102 HD3 -0.06 -0.01 0.20 -0.04 3.65 3.74