============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 10 1.040 1.739 7.385 -2.085 -99.200 -91.000 TRP6 10 1.020 2.294 5.110 -1.803 -99.200 -91.000 PHE 28 1.000 -1.335 1.173 -0.196 -99.200 -91.000 HIS 32 0.900 -1.632 -3.478 5.892 -99.200 -91.000 PHE 37 1.000 -4.025 -6.573 -4.771 -99.200 -91.000 HIS 41 0.900 -4.920 -7.470 -9.131 -99.200 -91.000 HIS 58 0.900 -1.072 -5.318 -13.858 -99.200 -91.000 TYR 63 0.840 -4.987 3.290 -5.339 -99.200 -91.000 HIS 65 0.900 -9.939 -3.687 -11.015 -99.200 -91.000 PHE 67 1.000 -7.470 0.785 -1.740 -99.200 -91.000 PHE 72 1.000 -8.700 -3.428 2.078 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kfvA1 MET 20 H 0.01 -0.02 0.11 -0.55 8.47 8.03 2kfvA1 MET 20 HA 0.02 -0.01 0.10 -0.75 4.52 3.87 2kfvA1 MET 20 HB2 0.01 -0.00 0.03 -0.04 2.15 2.15 2kfvA1 MET 20 HB3 0.02 -0.02 -0.04 -0.04 2.03 1.94 2kfvA1 MET 20 HG2 0.03 -0.00 -0.00 -0.04 2.63 2.61 2kfvA1 MET 20 HG3 0.04 -0.02 0.01 -0.04 2.56 2.55 2kfvA1 MET 20 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2kfvA1 ALA 21 H 0.01 0.00 0.02 -0.55 8.40 7.88 2kfvA1 ALA 21 HA 0.01 0.04 0.54 -0.75 4.34 4.18 2kfvA1 ALA 21 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 2kfvA1 ALA 22 H 0.00 0.17 0.23 -0.55 8.40 8.25 2kfvA1 ALA 22 HA -0.01 0.06 0.31 -0.75 4.34 3.94 2kfvA1 ALA 22 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 2kfvA1 ALA 23 H 0.07 0.23 -0.09 -0.55 8.40 8.06 2kfvA1 ALA 23 HA 0.03 0.08 0.66 -0.75 4.34 4.36 2kfvA1 ALA 23 HB3 0.05 -0.01 -0.01 -0.04 1.41 1.40 2kfvA1 VAL 24 H 0.02 0.12 0.07 -0.55 8.24 7.90 2kfvA1 VAL 24 HA 0.02 0.09 0.29 -0.75 4.13 3.77 2kfvA1 VAL 24 HB -0.10 0.06 -0.07 -0.04 2.12 1.97 2kfvA1 VAL 24 HG13 0.08 0.01 -0.02 -0.04 0.97 1.00 2kfvA1 VAL 24 HG23 -0.02 -0.02 -0.06 -0.04 0.95 0.81 2kfvA1 PRO 25 HA -0.16 0.11 0.36 -0.51 4.44 4.24 2kfvA1 PRO 25 HB2 -0.15 -0.05 0.05 -0.04 2.28 2.09 2kfvA1 PRO 25 HB3 -0.23 0.06 0.01 -0.04 2.02 1.81 2kfvA1 PRO 25 HG2 -0.75 -0.04 -0.01 -0.04 2.03 1.19 2kfvA1 PRO 25 HG3 -0.09 0.13 0.01 -0.04 2.03 2.04 2kfvA1 PRO 25 HD2 -1.32 0.07 0.05 -0.04 3.68 2.45 2kfvA1 PRO 25 HD3 -0.22 0.10 0.12 -0.04 3.65 3.61 2kfvA1 GLN 26 H -0.10 0.34 0.21 -0.55 8.47 8.37 2kfvA1 GLN 26 HA -0.13 0.06 0.72 -0.75 4.36 4.25 2kfvA1 GLN 26 HB2 -0.12 -0.01 0.11 -0.04 2.15 2.09 2kfvA1 GLN 26 HB3 -0.12 0.03 -0.01 -0.04 2.02 1.88 2kfvA1 GLN 26 HG2 -0.09 -0.01 -0.02 -0.04 2.40 2.24 2kfvA1 GLN 26 HG3 -0.08 0.13 -0.02 -0.04 2.39 2.38 2kfvA1 GLN 26 HE21 -0.09 0.00 0.00 -0.04 6.97 6.84 2kfvA1 GLN 26 HE22 -0.06 -0.02 -0.01 -0.04 7.69 7.55 2kfvA1 ARG 27 H -0.21 0.14 0.03 -0.55 8.46 7.87 2kfvA1 ARG 27 HA 0.04 -0.02 0.32 -0.75 4.34 3.93 2kfvA1 ARG 27 HB2 0.32 0.12 0.04 -0.04 1.90 2.34 2kfvA1 ARG 27 HB3 -0.18 0.03 0.08 -0.04 1.80 1.69 2kfvA1 ARG 27 HG2 -0.09 -0.01 -0.07 -0.04 1.67 1.47 2kfvA1 ARG 27 HG3 0.04 -0.03 -0.03 -0.04 1.67 1.61 2kfvA1 ARG 27 HD2 -0.64 0.04 0.05 -0.04 3.22 2.63 2kfvA1 ARG 27 HD3 -0.29 -0.06 0.11 -0.04 3.22 2.94 2kfvA1 ALA 28 H -0.90 0.09 0.19 -0.55 8.40 7.23 2kfvA1 ALA 28 HA -0.51 0.13 0.47 -0.75 4.34 3.68 2kfvA1 ALA 28 HB3 -1.55 0.00 0.09 -0.04 1.41 -0.09 2kfvA1 TRP 29 H -0.44 0.06 -0.01 -0.55 7.97 7.03 2kfvA1 TRP 29 HA -0.09 0.15 0.77 -0.75 4.62 4.69 2kfvA1 TRP 29 HB2 -0.18 0.01 -0.07 -0.04 3.23 2.96 2kfvA1 TRP 29 HB3 -0.11 -0.02 -0.05 -0.04 3.23 3.00 2kfvA1 TRP 29 HD1 -0.08 0.04 -0.12 -0.04 7.22 7.01 2kfvA1 TRP 29 HE1 -0.08 0.02 -0.09 -0.04 10.20 10.02 2kfvA1 TRP 29 HE3 -0.18 -0.01 -0.02 -0.04 7.59 7.34 2kfvA1 TRP 29 HZ2 -0.07 0.01 -0.06 -0.04 7.44 7.28 2kfvA1 TRP 29 HZ3 0.01 0.03 0.03 -0.04 7.13 7.16 2kfvA1 TRP 29 HH2 -0.01 0.13 -0.07 -0.04 7.19 7.20 2kfvA1 THR 30 H 0.11 0.09 0.10 -0.55 8.28 8.04 2kfvA1 THR 30 HA 0.13 0.25 0.64 -0.75 4.39 4.65 2kfvA1 THR 30 HB 0.06 -0.07 0.16 -0.04 4.32 4.42 2kfvA1 THR 30 HG23 0.03 0.06 -0.02 -0.04 1.22 1.25 2kfvA1 VAL 31 H 0.11 0.21 0.14 -0.55 8.24 8.15 2kfvA1 VAL 31 HA -0.04 0.13 0.33 -0.75 4.13 3.80 2kfvA1 VAL 31 HB 0.09 -0.04 0.15 -0.04 2.12 2.28 2kfvA1 VAL 31 HG13 0.08 0.02 -0.09 -0.04 0.97 0.94 2kfvA1 VAL 31 HG23 0.27 0.03 0.07 -0.04 0.95 1.29 2kfvA1 GLU 32 H 0.03 0.08 -0.11 -0.55 8.60 8.06 2kfvA1 GLU 32 HA 0.01 0.12 0.38 -0.75 4.29 4.04 2kfvA1 GLU 32 HB2 0.01 0.07 0.00 -0.04 2.09 2.13 2kfvA1 GLU 32 HB3 0.02 0.04 0.07 -0.04 1.99 2.07 2kfvA1 GLU 32 HG2 0.03 -0.10 0.03 -0.04 2.34 2.26 2kfvA1 GLU 32 HG3 0.02 0.04 -0.09 -0.04 2.34 2.26 2kfvA1 GLN 33 H 0.01 -0.00 -0.29 -0.55 8.47 7.65 2kfvA1 GLN 33 HA -0.02 0.06 0.38 -0.75 4.36 4.03 2kfvA1 GLN 33 HB2 0.09 0.00 0.11 -0.04 2.15 2.31 2kfvA1 GLN 33 HB3 0.05 0.08 0.03 -0.04 2.02 2.13 2kfvA1 GLN 33 HG2 0.04 0.07 0.04 -0.04 2.40 2.50 2kfvA1 GLN 33 HG3 0.04 -0.09 0.05 -0.04 2.39 2.35 2kfvA1 GLN 33 HE21 0.11 0.01 0.03 -0.04 6.97 7.08 2kfvA1 GLN 33 HE22 0.12 0.12 0.05 -0.04 7.69 7.94 2kfvA1 LEU 34 H -0.06 0.31 -0.39 -0.55 8.37 7.68 2kfvA1 LEU 34 HA -0.20 0.08 0.39 -0.75 4.35 3.86 2kfvA1 LEU 34 HB2 -0.11 0.09 0.12 -0.04 1.64 1.71 2kfvA1 LEU 34 HB3 -0.10 -0.02 -0.05 -0.04 1.64 1.42 2kfvA1 LEU 34 HG -0.16 0.20 -0.15 -0.04 1.64 1.49 2kfvA1 LEU 34 HD13 -0.76 -0.02 -0.11 -0.04 0.93 -0.00 2kfvA1 LEU 34 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.72 2kfvA1 ARG 35 H -0.04 0.39 -0.05 -0.55 8.46 8.21 2kfvA1 ARG 35 HA -0.02 -0.05 0.21 -0.75 4.34 3.73 2kfvA1 ARG 35 HB2 -0.01 0.04 0.11 -0.04 1.90 2.01 2kfvA1 ARG 35 HB3 -0.00 -0.06 0.01 -0.04 1.80 1.71 2kfvA1 ARG 35 HG2 0.02 -0.07 -0.01 -0.04 1.67 1.57 2kfvA1 ARG 35 HG3 0.01 0.22 0.08 -0.04 1.67 1.94 2kfvA1 ARG 35 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 2kfvA1 ARG 35 HD3 0.04 -0.03 -0.04 -0.04 3.22 3.16 2kfvA1 SER 36 H -0.05 0.27 -0.55 -0.55 8.46 7.59 2kfvA1 SER 36 HA -0.03 -0.09 0.46 -0.75 4.49 4.08 2kfvA1 SER 36 HB2 -0.04 0.03 0.12 -0.04 3.95 4.02 2kfvA1 SER 36 HB3 -0.07 0.37 0.17 -0.04 3.93 4.36 2kfvA1 GLU 37 H -0.03 0.09 0.23 -0.55 8.60 8.33 2kfvA1 GLU 37 HA -0.05 0.20 0.44 -0.75 4.29 4.13 2kfvA1 GLU 37 HB2 -0.03 0.00 0.11 -0.04 2.09 2.14 2kfvA1 GLU 37 HB3 -0.02 0.03 0.14 -0.04 1.99 2.10 2kfvA1 GLU 37 HG2 -0.02 -0.06 0.11 -0.04 2.34 2.33 2kfvA1 GLU 37 HG3 -0.02 0.02 -0.14 -0.04 2.34 2.15 2kfvA1 GLN 38 H -0.05 -0.06 -0.35 -0.55 8.47 7.48 2kfvA1 GLN 38 HA -0.04 0.07 0.56 -0.75 4.36 4.19 2kfvA1 GLN 38 HB2 -0.05 -0.01 0.03 -0.04 2.15 2.07 2kfvA1 GLN 38 HB3 -0.04 0.01 -0.02 -0.04 2.02 1.93 2kfvA1 GLN 38 HG2 -0.03 0.03 0.01 -0.04 2.40 2.38 2kfvA1 GLN 38 HG3 -0.03 -0.08 0.02 -0.04 2.39 2.26 2kfvA1 GLN 38 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.92 2kfvA1 GLN 38 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.63 2kfvA1 LEU 39 H -0.10 0.14 -0.20 -0.55 8.37 7.66 2kfvA1 LEU 39 HA -0.19 0.01 0.51 -0.75 4.35 3.93 2kfvA1 LEU 39 HB2 -0.21 -0.07 0.15 -0.04 1.64 1.46 2kfvA1 LEU 39 HB3 -0.25 0.24 0.21 -0.04 1.64 1.81 2kfvA1 LEU 39 HG -0.53 -0.08 0.00 -0.04 1.64 0.99 2kfvA1 LEU 39 HD13 -0.90 -0.05 -0.18 -0.04 0.93 -0.24 2kfvA1 LEU 39 HD23 -0.74 -0.01 -0.10 -0.04 0.89 -0.00 2kfvA1 PRO 40 HA -0.08 0.15 0.41 -0.51 4.44 4.41 2kfvA1 PRO 40 HB2 -0.09 -0.23 0.04 -0.04 2.28 1.96 2kfvA1 PRO 40 HB3 -0.06 0.03 0.16 -0.04 2.02 2.11 2kfvA1 PRO 40 HG2 -0.07 -0.02 0.10 -0.04 2.03 2.01 2kfvA1 PRO 40 HG3 -0.06 0.15 0.11 -0.04 2.03 2.18 2kfvA1 PRO 40 HD2 -0.18 -0.02 0.20 -0.04 3.68 3.64 2kfvA1 PRO 40 HD3 -0.11 0.38 0.37 -0.04 3.65 4.25 2kfvA1 LYS 41 H -0.05 0.18 0.18 -0.55 8.42 8.17 2kfvA1 LYS 41 HA -0.06 0.18 0.55 -0.75 4.32 4.24 2kfvA1 LYS 41 HB2 -0.02 0.01 0.11 -0.04 1.87 1.93 2kfvA1 LYS 41 HB3 -0.00 0.02 0.03 -0.04 1.79 1.80 2kfvA1 LYS 41 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.36 2kfvA1 LYS 41 HG3 -0.03 -0.01 0.07 -0.04 1.46 1.45 2kfvA1 LYS 41 HD2 0.00 0.09 -0.11 -0.04 1.69 1.63 2kfvA1 LYS 41 HD3 -0.01 -0.13 0.05 -0.04 1.68 1.55 2kfvA1 LYS 41 HE2 -0.01 -0.06 0.12 -0.04 2.99 3.00 2kfvA1 LYS 41 HE3 -0.01 0.21 0.15 -0.04 2.99 3.30 2kfvA1 LYS 42 H -0.04 0.08 -0.08 -0.55 8.42 7.83 2kfvA1 LYS 42 HA 0.02 0.13 0.21 -0.75 4.32 3.92 2kfvA1 LYS 42 HB2 0.01 0.02 -0.02 -0.04 1.87 1.85 2kfvA1 LYS 42 HB3 -0.00 0.05 0.06 -0.04 1.79 1.85 2kfvA1 LYS 42 HG2 -0.03 -0.06 0.07 -0.04 1.46 1.39 2kfvA1 LYS 42 HG3 -0.01 0.02 -0.00 -0.04 1.46 1.42 2kfvA1 LYS 42 HD2 -0.01 0.06 0.02 -0.04 1.69 1.71 2kfvA1 LYS 42 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2kfvA1 LYS 42 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 2kfvA1 LYS 42 HE3 -0.02 0.01 0.04 -0.04 2.99 2.98 2kfvA1 ASP 43 H -0.06 0.15 -0.19 -0.55 8.40 7.75 2kfvA1 ASP 43 HA 0.10 0.09 0.39 -0.75 4.63 4.46 2kfvA1 ASP 43 HB2 0.14 0.04 0.04 -0.04 2.71 2.89 2kfvA1 ASP 43 HB3 0.02 0.01 0.04 -0.04 2.70 2.73 2kfvA1 ILE 44 H -0.10 0.16 -0.46 -0.55 8.25 7.30 2kfvA1 ILE 44 HA 0.31 0.06 0.54 -0.75 4.18 4.34 2kfvA1 ILE 44 HB 0.02 0.16 0.09 -0.04 1.89 2.12 2kfvA1 ILE 44 HG12 -0.39 -0.07 -0.04 -0.04 1.49 0.95 2kfvA1 ILE 44 HG13 -0.31 0.10 0.01 -0.04 1.21 0.97 2kfvA1 ILE 44 HG23 0.18 -0.01 -0.14 -0.04 0.93 0.91 2kfvA1 ILE 44 HD13 -0.14 0.01 -0.04 -0.04 0.88 0.67 2kfvA1 ILE 45 H 0.09 0.50 -0.06 -0.55 8.25 8.22 2kfvA1 ILE 45 HA 0.14 0.04 0.37 -0.75 4.18 3.97 2kfvA1 ILE 45 HB 0.07 0.04 0.11 -0.04 1.89 2.08 2kfvA1 ILE 45 HG12 0.08 0.00 -0.02 -0.04 1.49 1.50 2kfvA1 ILE 45 HG13 0.06 0.16 0.08 -0.04 1.21 1.47 2kfvA1 ILE 45 HG23 0.06 0.00 -0.05 -0.04 0.93 0.91 2kfvA1 ILE 45 HD13 0.03 -0.03 -0.15 -0.04 0.88 0.70 2kfvA1 LYS 46 H 0.14 0.37 -0.29 -0.55 8.42 8.09 2kfvA1 LYS 46 HA 0.12 0.05 0.41 -0.75 4.32 4.15 2kfvA1 LYS 46 HB2 0.12 0.08 0.13 -0.04 1.87 2.15 2kfvA1 LYS 46 HB3 0.22 0.13 0.11 -0.04 1.79 2.20 2kfvA1 LYS 46 HG2 0.10 -0.03 0.03 -0.04 1.46 1.51 2kfvA1 LYS 46 HG3 0.11 -0.03 -0.01 -0.04 1.46 1.49 2kfvA1 LYS 46 HD2 0.16 0.02 -0.15 -0.04 1.69 1.69 2kfvA1 LYS 46 HD3 0.13 -0.01 -0.03 -0.04 1.68 1.73 2kfvA1 LYS 46 HE2 0.10 0.03 -0.02 -0.04 2.99 3.05 2kfvA1 LYS 46 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.00 2kfvA1 PHE 47 H 0.41 0.40 -0.25 -0.55 8.34 8.35 2kfvA1 PHE 47 HA 0.11 0.02 0.36 -0.75 4.62 4.35 2kfvA1 PHE 47 HB2 0.37 0.01 0.17 -0.04 3.15 3.66 2kfvA1 PHE 47 HB3 0.41 0.19 0.25 -0.04 3.06 3.87 2kfvA1 PHE 47 HD2 0.18 0.03 0.02 -0.04 7.28 7.47 2kfvA1 PHE 47 HE2 0.23 0.02 -0.07 -0.04 7.38 7.52 2kfvA1 PHE 47 HZ 0.22 0.02 -0.21 -0.04 7.32 7.30 2kfvA1 LEU 48 H 0.22 0.50 -0.20 -0.55 8.37 8.35 2kfvA1 LEU 48 HA -0.21 -0.01 0.36 -0.75 4.35 3.74 2kfvA1 LEU 48 HB2 0.19 0.10 0.06 -0.04 1.64 1.94 2kfvA1 LEU 48 HB3 0.44 -0.04 -0.03 -0.04 1.64 1.96 2kfvA1 LEU 48 HG 0.32 0.22 0.01 -0.04 1.64 2.15 2kfvA1 LEU 48 HD13 0.24 -0.01 -0.11 -0.04 0.93 1.01 2kfvA1 LEU 48 HD23 0.08 -0.02 -0.07 -0.04 0.89 0.84 2kfvA1 GLN 49 H 0.12 0.48 -0.20 -0.55 8.47 8.32 2kfvA1 GLN 49 HA 0.11 0.15 0.68 -0.75 4.36 4.55 2kfvA1 GLN 49 HB2 0.07 -0.12 0.07 -0.04 2.15 2.12 2kfvA1 GLN 49 HB3 0.08 0.18 0.06 -0.04 2.02 2.30 2kfvA1 GLN 49 HG2 0.10 0.13 0.20 -0.04 2.40 2.79 2kfvA1 GLN 49 HG3 0.08 -0.04 -0.16 -0.04 2.39 2.23 2kfvA1 GLN 49 HE21 0.06 0.37 0.04 -0.04 6.97 7.39 2kfvA1 GLN 49 HE22 0.04 0.03 -0.11 -0.04 7.69 7.61 2kfvA1 GLU 50 H 0.09 0.33 -0.22 -0.55 8.60 8.27 2kfvA1 GLU 50 HA 0.12 -0.03 0.40 -0.75 4.29 4.02 2kfvA1 GLU 50 HB2 0.15 0.09 0.10 -0.04 2.09 2.39 2kfvA1 GLU 50 HB3 0.11 0.15 0.17 -0.04 1.99 2.38 2kfvA1 GLU 50 HG2 0.11 -0.06 -0.02 -0.04 2.34 2.33 2kfvA1 GLU 50 HG3 0.40 0.03 -0.14 -0.04 2.34 2.59 2kfvA1 HIS 51 H 0.06 0.07 -0.30 -0.55 8.41 7.68 2kfvA1 HIS 51 HA -0.01 0.21 0.82 -0.75 4.63 4.89 2kfvA1 HIS 51 HB2 -0.18 -0.00 0.01 -0.04 3.26 3.05 2kfvA1 HIS 51 HB3 -0.09 -0.10 -0.01 -0.04 3.20 2.95 2kfvA1 HIS 51 HD2 -0.08 -0.11 0.00 -0.04 6.97 6.74 2kfvA1 HIS 51 HE1 0.01 -0.08 -0.02 -0.04 7.75 7.62 2kfvA1 GLY 52 H -0.04 0.09 -0.01 -0.55 8.43 7.92 2kfvA1 GLY 52 HA2 -0.16 -0.12 0.45 -0.51 4.01 3.67 2kfvA1 GLY 52 HA3 -0.03 0.19 0.38 -0.51 4.01 4.04 2kfvA1 SER 53 H -0.01 0.42 0.33 -0.55 8.46 8.66 2kfvA1 SER 53 HA 0.03 0.15 0.29 -0.75 4.49 4.20 2kfvA1 SER 53 HB2 -0.00 0.12 0.13 -0.04 3.95 4.16 2kfvA1 SER 53 HB3 0.01 0.05 0.18 -0.04 3.93 4.13 2kfvA1 ASP 54 H 0.03 0.19 0.17 -0.55 8.40 8.24 2kfvA1 ASP 54 HA 0.04 0.11 0.20 -0.75 4.63 4.23 2kfvA1 ASP 54 HB2 0.02 0.03 0.05 -0.04 2.71 2.77 2kfvA1 ASP 54 HB3 0.02 0.06 0.13 -0.04 2.70 2.87 2kfvA1 SER 55 H 0.05 0.12 -0.16 -0.55 8.46 7.92 2kfvA1 SER 55 HA 0.04 0.09 0.46 -0.75 4.49 4.32 2kfvA1 SER 55 HB2 0.03 0.02 0.09 -0.04 3.95 4.04 2kfvA1 SER 55 HB3 0.05 0.04 0.06 -0.04 3.93 4.04 2kfvA1 PHE 56 H 0.17 0.17 -0.21 -0.55 8.34 7.92 2kfvA1 PHE 56 HA 0.08 0.05 0.37 -0.75 4.62 4.37 2kfvA1 PHE 56 HB2 -0.08 -0.03 0.03 -0.04 3.15 3.04 2kfvA1 PHE 56 HB3 -0.05 0.27 -0.05 -0.04 3.06 3.19 2kfvA1 PHE 56 HD2 -0.19 0.07 -0.11 -0.04 7.28 7.01 2kfvA1 PHE 56 HE2 -0.42 0.06 -0.06 -0.04 7.38 6.93 2kfvA1 PHE 56 HZ -0.25 -0.04 -0.24 -0.04 7.32 6.74 2kfvA1 LEU 57 H 0.11 0.51 -0.26 -0.55 8.37 8.18 2kfvA1 LEU 57 HA -0.18 -0.00 0.18 -0.75 4.35 3.58 2kfvA1 LEU 57 HB2 0.03 0.06 -0.04 -0.04 1.64 1.65 2kfvA1 LEU 57 HB3 0.01 -0.14 -0.10 -0.04 1.64 1.37 2kfvA1 LEU 57 HG 0.16 0.30 -0.21 -0.04 1.64 1.84 2kfvA1 LEU 57 HD13 0.06 0.01 -0.05 -0.04 0.93 0.91 2kfvA1 LEU 57 HD23 0.10 0.03 -0.30 -0.04 0.89 0.68 2kfvA1 ALA 58 H 0.01 0.41 -0.31 -0.55 8.40 7.97 2kfvA1 ALA 58 HA -0.01 0.05 0.53 -0.75 4.34 4.16 2kfvA1 ALA 58 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2kfvA1 GLU 59 H 0.01 0.52 -0.02 -0.55 8.60 8.57 2kfvA1 GLU 59 HA -0.05 0.04 0.37 -0.75 4.29 3.90 2kfvA1 GLU 59 HB2 0.05 0.06 0.12 -0.04 2.09 2.27 2kfvA1 GLU 59 HB3 -0.13 -0.04 0.04 -0.04 1.99 1.82 2kfvA1 GLU 59 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 2kfvA1 GLU 59 HG3 0.02 0.14 0.15 -0.04 2.34 2.61 2kfvA1 HIS 60 H -0.02 0.37 -0.23 -0.55 8.41 7.99 2kfvA1 HIS 60 HA -0.04 0.13 0.64 -0.75 4.63 4.60 2kfvA1 HIS 60 HB2 -0.64 0.09 -0.03 -0.04 3.26 2.65 2kfvA1 HIS 60 HB3 -0.28 -0.06 0.04 -0.04 3.20 2.86 2kfvA1 HIS 60 HD2 -0.25 0.11 0.08 -0.04 6.97 6.87 2kfvA1 HIS 60 HE1 -0.11 -0.03 -0.08 -0.04 7.75 7.49 2kfvA1 LYS 61 H -0.03 0.10 -0.58 -0.55 8.42 7.36 2kfvA1 LYS 61 HA -0.02 0.07 0.35 -0.75 4.32 3.97 2kfvA1 LYS 61 HB2 -0.02 0.10 -0.20 -0.04 1.87 1.70 2kfvA1 LYS 61 HB3 -0.02 -0.05 0.15 -0.04 1.79 1.82 2kfvA1 LYS 61 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 2kfvA1 LYS 61 HG3 -0.03 0.09 -0.21 -0.04 1.46 1.27 2kfvA1 LYS 61 HD2 -0.05 -0.00 -0.07 -0.04 1.69 1.53 2kfvA1 LYS 61 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.54 2kfvA1 LYS 61 HE2 -0.03 -0.06 -0.01 -0.04 2.99 2.85 2kfvA1 LYS 61 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.89 2kfvA1 LEU 62 H -0.06 0.24 -0.05 -0.55 8.37 7.95 2kfvA1 LEU 62 HA 0.01 0.15 0.62 -0.75 4.35 4.38 2kfvA1 LEU 62 HB2 -0.12 -0.03 -0.14 -0.04 1.64 1.30 2kfvA1 LEU 62 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 2kfvA1 LEU 62 HG -0.08 0.08 -0.40 -0.04 1.64 1.19 2kfvA1 LEU 62 HD13 -0.23 -0.03 -0.14 -0.04 0.93 0.49 2kfvA1 LEU 62 HD23 0.08 0.01 -0.15 -0.04 0.89 0.79 2kfvA1 LEU 63 H -0.01 0.15 -0.13 -0.55 8.37 7.84 2kfvA1 LEU 63 HA 0.03 0.13 0.59 -0.75 4.35 4.34 2kfvA1 LEU 63 HB2 0.01 -0.04 -0.02 -0.04 1.64 1.55 2kfvA1 LEU 63 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.59 2kfvA1 LEU 63 HG -0.01 0.20 -0.17 -0.04 1.64 1.62 2kfvA1 LEU 63 HD13 -0.00 -0.00 -0.17 -0.04 0.93 0.72 2kfvA1 LEU 63 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.71 2kfvA1 GLY 64 H 0.02 0.10 0.09 -0.55 8.43 8.09 2kfvA1 GLY 64 HA2 0.02 0.00 0.25 -0.51 4.01 3.76 2kfvA1 GLY 64 HA3 0.01 0.12 0.44 -0.51 4.01 4.07 2kfvA1 ASN 65 H 0.01 0.13 0.09 -0.55 8.53 8.22 2kfvA1 ASN 65 HA 0.02 0.05 0.45 -0.75 4.76 4.53 2kfvA1 ASN 65 HB2 0.01 0.02 0.16 -0.04 2.88 3.03 2kfvA1 ASN 65 HB3 0.01 -0.08 0.05 -0.04 2.79 2.74 2kfvA1 ASN 65 HD21 0.01 0.01 0.09 -0.04 7.03 7.10 2kfvA1 ASN 65 HD22 0.01 0.06 0.03 -0.04 7.74 7.79 2kfvA1 ILE 66 H 0.03 0.18 0.20 -0.55 8.25 8.10 2kfvA1 ILE 66 HA 0.03 0.22 0.26 -0.75 4.18 3.94 2kfvA1 ILE 66 HB 0.03 -0.10 0.12 -0.04 1.89 1.90 2kfvA1 ILE 66 HG12 0.06 0.12 -0.05 -0.04 1.49 1.58 2kfvA1 ILE 66 HG13 0.04 0.01 0.11 -0.04 1.21 1.34 2kfvA1 ILE 66 HG23 0.04 0.00 -0.08 -0.04 0.93 0.85 2kfvA1 ILE 66 HD13 0.06 0.01 0.01 -0.04 0.88 0.92 2kfvA1 LYS 67 H 0.02 0.10 -0.11 -0.55 8.42 7.88 2kfvA1 LYS 67 HA 0.01 0.07 0.39 -0.75 4.32 4.03 2kfvA1 LYS 67 HB2 0.00 0.07 0.03 -0.04 1.87 1.93 2kfvA1 LYS 67 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 2kfvA1 LYS 67 HG2 0.01 0.02 -0.09 -0.04 1.46 1.36 2kfvA1 LYS 67 HG3 0.01 0.07 -0.03 -0.04 1.46 1.46 2kfvA1 LYS 67 HD2 0.01 0.05 0.03 -0.04 1.69 1.74 2kfvA1 LYS 67 HD3 0.01 -0.19 -0.01 -0.04 1.68 1.46 2kfvA1 LYS 67 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 2kfvA1 LYS 67 HE3 0.01 0.06 -0.00 -0.04 2.99 3.02 2kfvA1 ASN 68 H 0.01 0.05 -0.34 -0.55 8.53 7.70 2kfvA1 ASN 68 HA -0.00 0.05 0.40 -0.75 4.76 4.45 2kfvA1 ASN 68 HB2 0.00 -0.08 0.07 -0.04 2.88 2.83 2kfvA1 ASN 68 HB3 0.00 0.18 0.09 -0.04 2.79 3.03 2kfvA1 ASN 68 HD21 -0.00 -0.04 0.02 -0.04 7.03 6.96 2kfvA1 ASN 68 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.71 2kfvA1 VAL 69 H 0.01 0.40 -0.26 -0.55 8.24 7.84 2kfvA1 VAL 69 HA -0.01 0.12 0.54 -0.75 4.13 4.03 2kfvA1 VAL 69 HB 0.02 0.05 0.09 -0.04 2.12 2.24 2kfvA1 VAL 69 HG13 0.02 0.01 -0.02 -0.04 0.97 0.93 2kfvA1 VAL 69 HG23 0.01 0.05 -0.23 -0.04 0.95 0.74 2kfvA1 ALA 70 H 0.01 0.37 -0.12 -0.55 8.40 8.10 2kfvA1 ALA 70 HA 0.00 0.03 0.22 -0.75 4.34 3.84 2kfvA1 ALA 70 HB3 0.00 -0.02 0.05 -0.04 1.41 1.40 2kfvA1 LYS 71 H -0.01 0.37 -0.33 -0.55 8.42 7.90 2kfvA1 LYS 71 HA -0.01 0.05 0.50 -0.75 4.32 4.11 2kfvA1 LYS 71 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.87 2kfvA1 LYS 71 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.80 2kfvA1 LYS 71 HG2 -0.01 0.13 0.07 -0.04 1.46 1.62 2kfvA1 LYS 71 HG3 -0.01 0.04 -0.17 -0.04 1.46 1.28 2kfvA1 LYS 71 HD2 -0.01 -0.07 -0.02 -0.04 1.69 1.55 2kfvA1 LYS 71 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.65 2kfvA1 LYS 71 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 2kfvA1 LYS 71 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2kfvA1 THR 72 H -0.02 0.28 -0.39 -0.55 8.28 7.60 2kfvA1 THR 72 HA -0.03 0.11 0.71 -0.75 4.39 4.42 2kfvA1 THR 72 HB -0.03 -0.04 -0.03 -0.04 4.32 4.18 2kfvA1 THR 72 HG23 -0.03 0.04 0.03 -0.04 1.22 1.21 2kfvA1 ALA 73 H -0.02 0.08 -0.16 -0.55 8.40 7.75 2kfvA1 ALA 73 HA -0.07 0.07 0.76 -0.75 4.34 4.35 2kfvA1 ALA 73 HB3 0.02 -0.00 -0.03 -0.04 1.41 1.36 2kfvA1 ASN 74 H -0.04 0.20 0.15 -0.55 8.53 8.29 2kfvA1 ASN 74 HA 0.00 0.23 0.84 -0.75 4.76 5.08 2kfvA1 ASN 74 HB2 0.02 -0.10 0.08 -0.04 2.88 2.84 2kfvA1 ASN 74 HB3 -0.01 0.14 0.06 -0.04 2.79 2.94 2kfvA1 ASN 74 HD21 0.03 0.00 -0.00 -0.04 7.03 7.02 2kfvA1 ASN 74 HD22 0.05 0.07 0.01 -0.04 7.74 7.82 2kfvA1 LYS 75 H 0.02 0.23 0.13 -0.55 8.42 8.24 2kfvA1 LYS 75 HA 0.03 0.11 0.18 -0.75 4.32 3.88 2kfvA1 LYS 75 HB2 -0.01 0.08 0.09 -0.04 1.87 1.99 2kfvA1 LYS 75 HB3 0.01 -0.04 0.11 -0.04 1.79 1.82 2kfvA1 LYS 75 HG2 -0.02 0.20 -0.09 -0.04 1.46 1.51 2kfvA1 LYS 75 HG3 -0.00 -0.15 -0.29 -0.04 1.46 0.97 2kfvA1 LYS 75 HD2 -0.06 0.14 -0.20 -0.04 1.69 1.53 2kfvA1 LYS 75 HD3 -0.02 -0.19 -0.03 -0.04 1.68 1.40 2kfvA1 LYS 75 HE2 -0.09 -0.01 -0.25 -0.04 2.99 2.60 2kfvA1 LYS 75 HE3 -0.04 -0.18 -0.07 -0.04 2.99 2.66 2kfvA1 ASP 76 H 0.04 0.12 -0.12 -0.55 8.40 7.89 2kfvA1 ASP 76 HA 0.05 0.09 0.34 -0.75 4.63 4.36 2kfvA1 ASP 76 HB2 0.05 0.05 0.04 -0.04 2.71 2.81 2kfvA1 ASP 76 HB3 0.04 0.05 0.09 -0.04 2.70 2.83 2kfvA1 HIS 77 H 0.14 0.17 -0.31 -0.55 8.41 7.87 2kfvA1 HIS 77 HA 0.04 0.07 0.53 -0.75 4.63 4.51 2kfvA1 HIS 77 HB2 0.01 -0.03 0.10 -0.04 3.26 3.30 2kfvA1 HIS 77 HB3 0.02 0.19 0.13 -0.04 3.20 3.50 2kfvA1 HIS 77 HD2 0.02 0.00 -0.19 -0.04 6.97 6.76 2kfvA1 HIS 77 HE1 -0.08 0.03 0.02 -0.04 7.75 7.68 2kfvA1 LEU 78 H 0.14 0.33 -0.25 -0.55 8.37 8.04 2kfvA1 LEU 78 HA 0.12 0.09 0.43 -0.75 4.35 4.24 2kfvA1 LEU 78 HB2 0.07 0.18 0.09 -0.04 1.64 1.94 2kfvA1 LEU 78 HB3 0.11 -0.06 -0.03 -0.04 1.64 1.62 2kfvA1 LEU 78 HG 0.11 0.18 -0.13 -0.04 1.64 1.76 2kfvA1 LEU 78 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.85 2kfvA1 LEU 78 HD23 0.14 -0.00 -0.10 -0.04 0.89 0.89 2kfvA1 VAL 79 H 0.09 0.42 -0.15 -0.55 8.24 8.05 2kfvA1 VAL 79 HA 0.16 0.05 0.50 -0.75 4.13 4.09 2kfvA1 VAL 79 HB 0.09 0.10 0.09 -0.04 2.12 2.37 2kfvA1 VAL 79 HG13 0.12 -0.02 -0.01 -0.04 0.97 1.01 2kfvA1 VAL 79 HG23 0.01 0.08 -0.04 -0.04 0.95 0.96 2kfvA1 THR 80 H 0.10 0.40 -0.21 -0.55 8.28 8.03 2kfvA1 THR 80 HA 0.20 0.02 0.50 -0.75 4.39 4.35 2kfvA1 THR 80 HB -0.10 0.16 0.20 -0.04 4.32 4.55 2kfvA1 THR 80 HG23 -0.11 -0.01 -0.04 -0.04 1.22 1.01 2kfvA1 ALA 81 H 0.03 0.52 -0.21 -0.55 8.40 8.19 2kfvA1 ALA 81 HA 0.10 0.03 0.28 -0.75 4.34 3.99 2kfvA1 ALA 81 HB3 -0.05 0.05 0.06 -0.04 1.41 1.43 2kfvA1 TYR 82 H 0.30 0.44 -0.31 -0.55 8.29 8.18 2kfvA1 TYR 82 HA 0.07 0.02 0.40 -0.75 4.56 4.29 2kfvA1 TYR 82 HB2 0.27 0.02 0.11 -0.04 3.06 3.42 2kfvA1 TYR 82 HB3 0.21 0.07 0.24 -0.04 2.98 3.46 2kfvA1 TYR 82 HD2 0.45 0.06 0.01 -0.04 7.15 7.63 2kfvA1 TYR 82 HE2 0.30 -0.09 -0.01 -0.04 6.85 7.01 2kfvA1 ASN 83 H 0.36 0.55 -0.16 -0.55 8.53 8.73 2kfvA1 ASN 83 HA 0.06 -0.00 0.33 -0.75 4.76 4.39 2kfvA1 ASN 83 HB2 0.27 0.13 0.20 -0.04 2.88 3.44 2kfvA1 ASN 83 HB3 0.12 -0.03 0.03 -0.04 2.79 2.87 2kfvA1 ASN 83 HD21 0.24 0.04 -0.02 -0.04 7.03 7.25 2kfvA1 ASN 83 HD22 0.27 -0.13 0.01 -0.04 7.74 7.85 2kfvA1 HIS 84 H 0.31 0.56 -0.16 -0.55 8.41 8.58 2kfvA1 HIS 84 HA 0.05 0.01 0.44 -0.75 4.63 4.38 2kfvA1 HIS 84 HB2 0.19 0.14 0.08 -0.04 3.26 3.63 2kfvA1 HIS 84 HB3 0.17 -0.04 0.00 -0.04 3.20 3.28 2kfvA1 HIS 84 HD2 0.09 -0.01 -0.01 -0.04 6.97 6.99 2kfvA1 HIS 84 HE1 0.05 -0.04 -0.00 -0.04 7.75 7.72 2kfvA1 LEU 85 H -0.09 0.41 -0.43 -0.55 8.37 7.72 2kfvA1 LEU 85 HA -0.53 -0.03 0.39 -0.75 4.35 3.43 2kfvA1 LEU 85 HB2 -0.76 0.15 0.16 -0.04 1.64 1.15 2kfvA1 LEU 85 HB3 -1.06 0.21 0.23 -0.04 1.64 0.98 2kfvA1 LEU 85 HG -0.50 -0.04 -0.22 -0.04 1.64 0.84 2kfvA1 LEU 85 HD13 -1.35 -0.03 -0.05 -0.04 0.93 -0.55 2kfvA1 LEU 85 HD23 -0.82 0.00 -0.02 -0.04 0.89 0.01 2kfvA1 PHE 86 H -0.36 0.39 -0.07 -0.55 8.34 7.74 2kfvA1 PHE 86 HA 0.22 0.05 0.43 -0.75 4.62 4.57 2kfvA1 PHE 86 HB2 -0.07 0.09 0.11 -0.04 3.15 3.25 2kfvA1 PHE 86 HB3 0.06 -0.00 0.09 -0.04 3.06 3.17 2kfvA1 PHE 86 HD2 -0.13 0.03 0.05 -0.04 7.28 7.19 2kfvA1 PHE 86 HE2 -0.79 0.05 -0.04 -0.04 7.38 6.55 2kfvA1 PHE 86 HZ 0.32 -0.08 -0.03 -0.04 7.32 7.49 2kfvA1 GLU 87 H 0.02 0.25 -0.32 -0.55 8.60 8.00 2kfvA1 GLU 87 HA 0.01 0.03 0.31 -0.75 4.29 3.88 2kfvA1 GLU 87 HB2 -0.05 0.09 0.13 -0.04 2.09 2.21 2kfvA1 GLU 87 HB3 -0.06 0.06 0.15 -0.04 1.99 2.09 2kfvA1 GLU 87 HG2 -0.06 0.02 -0.08 -0.04 2.34 2.18 2kfvA1 GLU 87 HG3 -0.05 -0.03 0.07 -0.04 2.34 2.28 2kfvA1 THR 88 H -0.09 0.27 -0.30 -0.55 8.28 7.62 2kfvA1 THR 88 HA -0.06 0.17 0.81 -0.75 4.39 4.56 2kfvA1 THR 88 HB -0.04 -0.04 0.12 -0.04 4.32 4.32 2kfvA1 THR 88 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.11 2kfvA1 LYS 89 H -0.24 0.14 -0.26 -0.55 8.42 7.51 2kfvA1 LYS 89 HA -1.08 -0.00 0.36 -0.75 4.32 2.85 2kfvA1 LYS 89 HB2 -0.24 0.14 -0.04 -0.04 1.87 1.69 2kfvA1 LYS 89 HB3 -0.43 -0.03 0.20 -0.04 1.79 1.49 2kfvA1 LYS 89 HG2 -0.12 -0.00 0.04 -0.04 1.46 1.34 2kfvA1 LYS 89 HG3 -0.12 0.04 -0.23 -0.04 1.46 1.11 2kfvA1 LYS 89 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.58 2kfvA1 LYS 89 HD3 -0.07 0.00 -0.07 -0.04 1.68 1.50 2kfvA1 LYS 89 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.89 2kfvA1 LYS 89 HE3 -0.08 0.02 0.03 -0.04 2.99 2.91 2kfvA1 ARG 90 H -0.42 0.33 -0.11 -0.55 8.46 7.70 2kfvA1 ARG 90 HA -0.19 0.08 0.24 -0.75 4.34 3.71 2kfvA1 ARG 90 HB2 -0.34 0.05 0.10 -0.04 1.90 1.68 2kfvA1 ARG 90 HB3 -0.08 -0.16 0.07 -0.04 1.80 1.59 2kfvA1 ARG 90 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.58 2kfvA1 ARG 90 HG3 -0.05 0.07 -0.05 -0.04 1.67 1.60 2kfvA1 ARG 90 HD2 0.21 0.08 -0.06 -0.04 3.22 3.40 2kfvA1 ARG 90 HD3 0.36 -0.11 -0.04 -0.04 3.22 3.39 2kfvA1 PHE 91 H -0.79 0.04 -0.55 -0.55 8.34 6.49 2kfvA1 PHE 91 HA -0.18 0.01 0.69 -0.75 4.62 4.39 2kfvA1 PHE 91 HB2 -0.09 0.07 -0.12 -0.04 3.15 2.96 2kfvA1 PHE 91 HB3 -0.35 -0.06 -0.09 -0.04 3.06 2.51 2kfvA1 PHE 91 HD2 -0.26 -0.05 -0.31 -0.04 7.28 6.63 2kfvA1 PHE 91 HE2 0.11 -0.05 -0.03 -0.04 7.38 7.37 2kfvA1 PHE 91 HZ 0.07 0.01 0.01 -0.04 7.32 7.38 2kfvA1 LYS 92 H 0.09 0.72 0.16 -0.55 8.42 8.84 2kfvA1 LYS 92 HA 0.10 0.22 0.58 -0.75 4.32 4.47 2kfvA1 LYS 92 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.86 2kfvA1 LYS 92 HB3 -0.00 0.01 0.01 -0.04 1.79 1.76 2kfvA1 LYS 92 HG2 -0.02 0.12 0.07 -0.04 1.46 1.59 2kfvA1 LYS 92 HG3 -0.11 0.02 0.11 -0.04 1.46 1.44 2kfvA1 LYS 92 HD2 -0.02 -0.07 0.02 -0.04 1.69 1.58 2kfvA1 LYS 92 HD3 -0.04 0.03 0.00 -0.04 1.68 1.63 2kfvA1 LYS 92 HE2 -0.07 0.01 0.04 -0.04 2.99 2.93 2kfvA1 LYS 92 HE3 -0.03 -0.00 0.04 -0.04 2.99 2.95