============================================================================= 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 0.618 7.261 -2.872 -99.200 -91.000 TRP6 10 1.020 1.280 5.001 -2.768 -99.200 -91.000 PHE 28 1.000 -0.563 1.484 0.441 -99.200 -91.000 HIS 32 0.900 -2.539 -2.541 1.840 -99.200 -91.000 PHE 37 1.000 -5.283 -6.955 -5.196 -99.200 -91.000 HIS 41 0.900 -4.606 -7.339 -9.708 -99.200 -91.000 HIS 58 0.900 -0.537 -5.181 -13.046 -99.200 -91.000 TYR 63 0.840 -3.827 2.881 -4.406 -99.200 -91.000 HIS 65 0.900 -10.424 -3.350 -10.279 -99.200 -91.000 PHE 67 1.000 -6.419 0.575 -1.245 -99.200 -91.000 PHE 72 1.000 -8.380 -3.591 2.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kfvA4 MET 20 H 0.01 0.03 0.05 -0.55 8.47 8.01 2kfvA4 MET 20 HA 0.01 -0.04 0.15 -0.75 4.52 3.89 2kfvA4 MET 20 HB2 0.00 0.01 0.02 -0.04 2.15 2.14 2kfvA4 MET 20 HB3 0.00 -0.03 0.00 -0.04 2.03 1.97 2kfvA4 MET 20 HG2 0.00 0.00 -0.08 -0.04 2.63 2.51 2kfvA4 MET 20 HG3 0.00 -0.11 -0.33 -0.04 2.56 2.09 2kfvA4 MET 20 HE3 0.01 0.01 -0.17 -0.04 2.10 1.90 2kfvA4 ALA 21 H 0.01 0.19 -0.07 -0.55 8.40 7.99 2kfvA4 ALA 21 HA -0.01 0.15 0.71 -0.75 4.34 4.43 2kfvA4 ALA 21 HB3 -0.00 0.04 -0.00 -0.04 1.41 1.40 2kfvA4 ALA 22 H -0.01 0.19 -0.12 -0.55 8.40 7.92 2kfvA4 ALA 22 HA -0.00 0.08 0.44 -0.75 4.34 4.11 2kfvA4 ALA 22 HB3 -0.01 0.00 0.03 -0.04 1.41 1.40 2kfvA4 ALA 23 H -0.03 0.08 -0.09 -0.55 8.40 7.81 2kfvA4 ALA 23 HA -0.04 0.15 0.79 -0.75 4.34 4.48 2kfvA4 ALA 23 HB3 -0.04 0.01 0.05 -0.04 1.41 1.38 2kfvA4 VAL 24 H -0.06 0.17 -0.06 -0.55 8.24 7.74 2kfvA4 VAL 24 HA -0.15 0.13 0.51 -0.75 4.13 3.87 2kfvA4 VAL 24 HB -0.44 0.06 -0.06 -0.04 2.12 1.63 2kfvA4 VAL 24 HG13 0.06 0.02 -0.05 -0.04 0.97 0.96 2kfvA4 VAL 24 HG23 -0.10 -0.02 -0.12 -0.04 0.95 0.67 2kfvA4 PRO 25 HA -0.21 0.05 0.56 -0.51 4.44 4.33 2kfvA4 PRO 25 HB2 -0.63 0.04 0.09 -0.04 2.28 1.74 2kfvA4 PRO 25 HB3 -0.22 0.02 0.07 -0.04 2.02 1.85 2kfvA4 PRO 25 HG2 -0.98 -0.01 0.09 -0.04 2.03 1.10 2kfvA4 PRO 25 HG3 -0.32 0.06 0.05 -0.04 2.03 1.77 2kfvA4 PRO 25 HD2 -0.39 0.07 0.12 -0.04 3.68 3.43 2kfvA4 PRO 25 HD3 -0.20 0.17 0.15 -0.04 3.65 3.72 2kfvA4 GLN 26 H -0.21 0.24 0.12 -0.55 8.47 8.07 2kfvA4 GLN 26 HA -0.24 0.08 0.39 -0.75 4.36 3.84 2kfvA4 GLN 26 HB2 -0.21 -0.09 0.12 -0.04 2.15 1.93 2kfvA4 GLN 26 HB3 -0.15 0.04 0.03 -0.04 2.02 1.91 2kfvA4 GLN 26 HG2 -0.15 0.01 0.04 -0.04 2.40 2.26 2kfvA4 GLN 26 HG3 -0.19 0.13 -0.22 -0.04 2.39 2.08 2kfvA4 GLN 26 HE21 -0.12 0.12 -0.00 -0.04 6.97 6.92 2kfvA4 GLN 26 HE22 -0.08 -0.04 0.00 -0.04 7.69 7.53 2kfvA4 ARG 27 H -0.70 0.09 0.07 -0.55 8.46 7.37 2kfvA4 ARG 27 HA -0.89 -0.00 0.49 -0.75 4.34 3.18 2kfvA4 ARG 27 HB2 -0.90 -0.00 0.05 -0.04 1.90 1.01 2kfvA4 ARG 27 HB3 -0.43 -0.02 0.12 -0.04 1.80 1.42 2kfvA4 ARG 27 HG2 -0.08 -0.01 -0.34 -0.04 1.67 1.21 2kfvA4 ARG 27 HG3 0.16 0.18 -0.21 -0.04 1.67 1.75 2kfvA4 ARG 27 HD2 0.20 -0.03 -0.02 -0.04 3.22 3.33 2kfvA4 ARG 27 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 2kfvA4 ALA 28 H -0.13 0.08 0.17 -0.55 8.40 7.97 2kfvA4 ALA 28 HA -0.30 0.15 0.69 -0.75 4.34 4.13 2kfvA4 ALA 28 HB3 -1.07 -0.00 0.07 -0.04 1.41 0.38 2kfvA4 TRP 29 H -0.21 0.04 0.10 -0.55 7.97 7.34 2kfvA4 TRP 29 HA -0.05 0.08 0.47 -0.75 4.62 4.37 2kfvA4 TRP 29 HB2 -0.33 0.01 -0.03 -0.04 3.23 2.83 2kfvA4 TRP 29 HB3 -0.14 -0.04 -0.08 -0.04 3.23 2.93 2kfvA4 TRP 29 HD1 -0.09 0.00 -0.09 -0.04 7.22 7.01 2kfvA4 TRP 29 HE1 -0.12 0.02 -0.05 -0.04 10.20 10.01 2kfvA4 TRP 29 HE3 -0.40 -0.02 -0.01 -0.04 7.59 7.11 2kfvA4 TRP 29 HZ2 -0.16 0.01 -0.05 -0.04 7.44 7.20 2kfvA4 TRP 29 HZ3 0.27 0.00 0.03 -0.04 7.13 7.38 2kfvA4 TRP 29 HH2 -0.06 0.11 -0.12 -0.04 7.19 7.07 2kfvA4 THR 30 H 0.16 0.09 0.14 -0.55 8.28 8.12 2kfvA4 THR 30 HA 0.14 0.25 0.70 -0.75 4.39 4.72 2kfvA4 THR 30 HB 0.06 -0.08 0.17 -0.04 4.32 4.43 2kfvA4 THR 30 HG23 0.05 0.06 0.03 -0.04 1.22 1.32 2kfvA4 VAL 31 H 0.09 0.22 0.14 -0.55 8.24 8.14 2kfvA4 VAL 31 HA 0.07 0.14 0.33 -0.75 4.13 3.91 2kfvA4 VAL 31 HB 0.06 -0.02 0.13 -0.04 2.12 2.24 2kfvA4 VAL 31 HG13 0.05 0.02 -0.06 -0.04 0.97 0.94 2kfvA4 VAL 31 HG23 0.12 0.03 0.06 -0.04 0.95 1.12 2kfvA4 GLU 32 H 0.03 0.07 -0.14 -0.55 8.60 8.01 2kfvA4 GLU 32 HA -0.00 0.14 0.46 -0.75 4.29 4.13 2kfvA4 GLU 32 HB2 -0.00 0.07 -0.00 -0.04 2.09 2.12 2kfvA4 GLU 32 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 2kfvA4 GLU 32 HG2 0.03 -0.09 0.03 -0.04 2.34 2.26 2kfvA4 GLU 32 HG3 0.01 0.02 -0.10 -0.04 2.34 2.23 2kfvA4 GLN 33 H 0.02 0.00 -0.27 -0.55 8.47 7.67 2kfvA4 GLN 33 HA -0.06 0.09 0.49 -0.75 4.36 4.13 2kfvA4 GLN 33 HB2 0.12 -0.04 0.13 -0.04 2.15 2.32 2kfvA4 GLN 33 HB3 0.04 0.08 0.05 -0.04 2.02 2.14 2kfvA4 GLN 33 HG2 0.04 0.07 0.03 -0.04 2.40 2.49 2kfvA4 GLN 33 HG3 0.05 -0.09 0.04 -0.04 2.39 2.35 2kfvA4 GLN 33 HE21 0.05 0.01 0.00 -0.04 6.97 6.99 2kfvA4 GLN 33 HE22 0.07 0.08 0.01 -0.04 7.69 7.80 2kfvA4 LEU 34 H -0.07 0.29 -0.38 -0.55 8.37 7.66 2kfvA4 LEU 34 HA -0.37 0.07 0.45 -0.75 4.35 3.75 2kfvA4 LEU 34 HB2 -0.07 0.16 0.15 -0.04 1.64 1.83 2kfvA4 LEU 34 HB3 -0.12 -0.03 -0.06 -0.04 1.64 1.39 2kfvA4 LEU 34 HG -0.14 0.20 -0.17 -0.04 1.64 1.50 2kfvA4 LEU 34 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 2kfvA4 LEU 34 HD23 -0.62 -0.01 -0.07 -0.04 0.89 0.16 2kfvA4 ARG 35 H -0.07 0.30 -0.11 -0.55 8.46 8.03 2kfvA4 ARG 35 HA -0.06 0.05 0.30 -0.75 4.34 3.87 2kfvA4 ARG 35 HB2 -0.03 -0.05 0.07 -0.04 1.90 1.85 2kfvA4 ARG 35 HB3 -0.02 -0.03 0.06 -0.04 1.80 1.77 2kfvA4 ARG 35 HG2 -0.03 0.04 0.19 -0.04 1.67 1.84 2kfvA4 ARG 35 HG3 -0.03 0.01 -0.14 -0.04 1.67 1.48 2kfvA4 ARG 35 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 2kfvA4 ARG 35 HD3 -0.00 -0.06 -0.03 -0.04 3.22 3.09 2kfvA4 SER 36 H -0.10 0.12 -0.65 -0.55 8.46 7.28 2kfvA4 SER 36 HA -0.06 -0.06 0.54 -0.75 4.49 4.15 2kfvA4 SER 36 HB2 -0.08 0.04 0.14 -0.04 3.95 4.01 2kfvA4 SER 36 HB3 -0.16 0.33 0.11 -0.04 3.93 4.17 2kfvA4 GLU 37 H -0.06 0.09 0.21 -0.55 8.60 8.30 2kfvA4 GLU 37 HA -0.06 0.16 0.30 -0.75 4.29 3.93 2kfvA4 GLU 37 HB2 -0.04 -0.05 0.08 -0.04 2.09 2.04 2kfvA4 GLU 37 HB3 -0.04 0.01 0.07 -0.04 1.99 1.99 2kfvA4 GLU 37 HG2 -0.03 0.04 0.07 -0.04 2.34 2.38 2kfvA4 GLU 37 HG3 -0.04 0.00 0.16 -0.04 2.34 2.43 2kfvA4 GLN 38 H -0.07 -0.03 -0.24 -0.55 8.47 7.59 2kfvA4 GLN 38 HA -0.05 0.06 0.40 -0.75 4.36 4.02 2kfvA4 GLN 38 HB2 -0.06 -0.01 -0.02 -0.04 2.15 2.01 2kfvA4 GLN 38 HB3 -0.04 0.02 0.01 -0.04 2.02 1.97 2kfvA4 GLN 38 HG2 -0.03 0.03 0.01 -0.04 2.40 2.37 2kfvA4 GLN 38 HG3 -0.04 -0.09 0.03 -0.04 2.39 2.25 2kfvA4 GLN 38 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.91 2kfvA4 GLN 38 HE22 -0.02 0.00 -0.00 -0.04 7.69 7.63 2kfvA4 LEU 39 H -0.14 0.14 -0.42 -0.55 8.37 7.40 2kfvA4 LEU 39 HA -0.19 0.05 0.72 -0.75 4.35 4.18 2kfvA4 LEU 39 HB2 -0.38 -0.12 0.09 -0.04 1.64 1.20 2kfvA4 LEU 39 HB3 -0.34 0.30 0.18 -0.04 1.64 1.74 2kfvA4 LEU 39 HG -0.57 0.09 -0.09 -0.04 1.64 1.03 2kfvA4 LEU 39 HD13 -0.58 -0.03 0.02 -0.04 0.93 0.29 2kfvA4 LEU 39 HD23 -1.52 -0.02 0.01 -0.04 0.89 -0.68 2kfvA4 PRO 40 HA -0.07 0.19 0.51 -0.51 4.44 4.56 2kfvA4 PRO 40 HB2 -0.03 -0.26 0.01 -0.04 2.28 1.95 2kfvA4 PRO 40 HB3 -0.03 0.07 0.14 -0.04 2.02 2.16 2kfvA4 PRO 40 HG2 -0.03 -0.01 0.08 -0.04 2.03 2.03 2kfvA4 PRO 40 HG3 -0.04 0.15 0.06 -0.04 2.03 2.16 2kfvA4 PRO 40 HD2 -0.10 -0.04 0.20 -0.04 3.68 3.70 2kfvA4 PRO 40 HD3 -0.09 0.37 0.33 -0.04 3.65 4.22 2kfvA4 LYS 41 H -0.04 0.22 0.18 -0.55 8.42 8.23 2kfvA4 LYS 41 HA -0.03 0.14 0.50 -0.75 4.32 4.18 2kfvA4 LYS 41 HB2 -0.00 0.05 0.16 -0.04 1.87 2.04 2kfvA4 LYS 41 HB3 0.02 0.03 -0.03 -0.04 1.79 1.76 2kfvA4 LYS 41 HG2 -0.01 -0.04 -0.06 -0.04 1.46 1.31 2kfvA4 LYS 41 HG3 -0.02 0.01 0.08 -0.04 1.46 1.49 2kfvA4 LYS 41 HD2 0.01 0.05 -0.28 -0.04 1.69 1.44 2kfvA4 LYS 41 HD3 -0.01 -0.14 -0.03 -0.04 1.68 1.47 2kfvA4 LYS 41 HE2 -0.00 0.02 0.05 -0.04 2.99 3.03 2kfvA4 LYS 41 HE3 -0.01 0.15 -0.06 -0.04 2.99 3.03 2kfvA4 LYS 42 H 0.00 0.15 -0.01 -0.55 8.42 8.00 2kfvA4 LYS 42 HA 0.05 0.12 0.25 -0.75 4.32 3.99 2kfvA4 LYS 42 HB2 0.04 -0.01 -0.05 -0.04 1.87 1.80 2kfvA4 LYS 42 HB3 0.02 0.07 0.04 -0.04 1.79 1.88 2kfvA4 LYS 42 HG2 0.00 -0.11 0.03 -0.04 1.46 1.34 2kfvA4 LYS 42 HG3 0.03 0.06 -0.17 -0.04 1.46 1.34 2kfvA4 LYS 42 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 2kfvA4 LYS 42 HD3 0.01 0.05 0.02 -0.04 1.68 1.71 2kfvA4 LYS 42 HE2 -0.00 0.00 0.02 -0.04 2.99 2.98 2kfvA4 LYS 42 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2kfvA4 ASP 43 H 0.00 0.10 -0.61 -0.55 8.40 7.34 2kfvA4 ASP 43 HA 0.11 0.08 0.41 -0.75 4.63 4.48 2kfvA4 ASP 43 HB2 -0.01 -0.04 0.06 -0.04 2.71 2.68 2kfvA4 ASP 43 HB3 -0.13 0.18 0.03 -0.04 2.70 2.74 2kfvA4 ILE 44 H -0.01 0.33 -0.18 -0.55 8.25 7.85 2kfvA4 ILE 44 HA 0.49 0.05 0.45 -0.75 4.18 4.42 2kfvA4 ILE 44 HB 0.05 0.07 0.11 -0.04 1.89 2.09 2kfvA4 ILE 44 HG12 -0.69 -0.07 -0.01 -0.04 1.49 0.68 2kfvA4 ILE 44 HG13 -0.28 0.23 0.07 -0.04 1.21 1.19 2kfvA4 ILE 44 HG23 0.30 -0.02 -0.07 -0.04 0.93 1.10 2kfvA4 ILE 44 HD13 -0.23 0.03 -0.01 -0.04 0.88 0.62 2kfvA4 ILE 45 H 0.12 0.58 -0.03 -0.55 8.25 8.37 2kfvA4 ILE 45 HA 0.15 0.02 0.38 -0.75 4.18 3.98 2kfvA4 ILE 45 HB 0.09 -0.04 0.05 -0.04 1.89 1.95 2kfvA4 ILE 45 HG12 0.11 -0.01 -0.04 -0.04 1.49 1.51 2kfvA4 ILE 45 HG13 0.09 0.12 0.03 -0.04 1.21 1.40 2kfvA4 ILE 45 HG23 0.08 0.00 -0.06 -0.04 0.93 0.91 2kfvA4 ILE 45 HD13 0.06 -0.02 -0.23 -0.04 0.88 0.64 2kfvA4 LYS 46 H 0.16 0.37 -0.38 -0.55 8.42 8.02 2kfvA4 LYS 46 HA 0.13 0.04 0.43 -0.75 4.32 4.16 2kfvA4 LYS 46 HB2 0.12 0.05 0.15 -0.04 1.87 2.15 2kfvA4 LYS 46 HB3 0.20 0.12 0.16 -0.04 1.79 2.23 2kfvA4 LYS 46 HG2 0.17 0.01 -0.17 -0.04 1.46 1.43 2kfvA4 LYS 46 HG3 0.11 -0.04 0.04 -0.04 1.46 1.53 2kfvA4 LYS 46 HD2 0.09 -0.04 -0.00 -0.04 1.69 1.69 2kfvA4 LYS 46 HD3 0.13 0.02 -0.01 -0.04 1.68 1.78 2kfvA4 LYS 46 HE2 0.08 -0.02 -0.00 -0.04 2.99 3.00 2kfvA4 LYS 46 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.00 2kfvA4 PHE 47 H 0.42 0.39 -0.23 -0.55 8.34 8.37 2kfvA4 PHE 47 HA 0.21 0.02 0.37 -0.75 4.62 4.48 2kfvA4 PHE 47 HB2 0.45 0.07 0.18 -0.04 3.15 3.81 2kfvA4 PHE 47 HB3 0.49 0.12 0.23 -0.04 3.06 3.86 2kfvA4 PHE 47 HD2 0.40 -0.01 0.03 -0.04 7.28 7.65 2kfvA4 PHE 47 HE2 0.06 -0.06 -0.02 -0.04 7.38 7.32 2kfvA4 PHE 47 HZ -0.23 0.31 -0.08 -0.04 7.32 7.28 2kfvA4 LEU 48 H 0.29 0.59 -0.12 -0.55 8.37 8.58 2kfvA4 LEU 48 HA -0.42 0.02 0.25 -0.75 4.35 3.44 2kfvA4 LEU 48 HB2 0.13 0.09 0.06 -0.04 1.64 1.89 2kfvA4 LEU 48 HB3 0.09 -0.06 -0.03 -0.04 1.64 1.60 2kfvA4 LEU 48 HG 0.44 0.22 0.06 -0.04 1.64 2.32 2kfvA4 LEU 48 HD13 0.25 -0.02 -0.11 -0.04 0.93 1.01 2kfvA4 LEU 48 HD23 0.11 -0.02 -0.05 -0.04 0.89 0.89 2kfvA4 GLN 49 H 0.07 0.48 -0.27 -0.55 8.47 8.21 2kfvA4 GLN 49 HA 0.02 0.04 0.57 -0.75 4.36 4.23 2kfvA4 GLN 49 HB2 0.05 -0.14 0.01 -0.04 2.15 2.02 2kfvA4 GLN 49 HB3 0.06 0.24 0.05 -0.04 2.02 2.33 2kfvA4 GLN 49 HG2 0.09 0.07 0.16 -0.04 2.40 2.68 2kfvA4 GLN 49 HG3 0.06 -0.02 -0.26 -0.04 2.39 2.14 2kfvA4 GLN 49 HE21 0.06 0.50 0.07 -0.04 6.97 7.55 2kfvA4 GLN 49 HE22 0.05 0.13 -0.12 -0.04 7.69 7.71 2kfvA4 GLU 50 H 0.06 0.35 -0.29 -0.55 8.60 8.17 2kfvA4 GLU 50 HA 0.07 -0.03 0.36 -0.75 4.29 3.93 2kfvA4 GLU 50 HB2 0.16 0.21 0.19 -0.04 2.09 2.61 2kfvA4 GLU 50 HB3 0.19 0.12 0.15 -0.04 1.99 2.41 2kfvA4 GLU 50 HG2 0.14 -0.06 0.01 -0.04 2.34 2.39 2kfvA4 GLU 50 HG3 0.09 -0.02 0.00 -0.04 2.34 2.37 2kfvA4 HIS 51 H -0.15 0.09 -0.36 -0.55 8.41 7.45 2kfvA4 HIS 51 HA -0.04 0.16 0.85 -0.75 4.63 4.85 2kfvA4 HIS 51 HB2 -0.14 -0.08 0.05 -0.04 3.26 3.05 2kfvA4 HIS 51 HB3 -0.14 0.02 -0.12 -0.04 3.20 2.91 2kfvA4 HIS 51 HD2 -0.39 -0.11 -0.13 -0.04 6.97 6.30 2kfvA4 HIS 51 HE1 -1.87 -0.13 -0.21 -0.04 7.75 5.49 2kfvA4 GLY 52 H -0.39 0.25 0.00 -0.55 8.43 7.74 2kfvA4 GLY 52 HA2 -0.23 -0.07 0.53 -0.51 4.01 3.73 2kfvA4 GLY 52 HA3 -0.19 0.14 0.36 -0.51 4.01 3.82 2kfvA4 SER 53 H -0.07 0.45 0.33 -0.55 8.46 8.63 2kfvA4 SER 53 HA 0.02 0.14 0.50 -0.75 4.49 4.40 2kfvA4 SER 53 HB2 0.01 0.01 0.13 -0.04 3.95 4.06 2kfvA4 SER 53 HB3 0.01 -0.14 0.11 -0.04 3.93 3.87 2kfvA4 ASP 54 H 0.03 0.20 0.17 -0.55 8.40 8.25 2kfvA4 ASP 54 HA 0.04 0.11 0.19 -0.75 4.63 4.22 2kfvA4 ASP 54 HB2 0.02 -0.02 0.13 -0.04 2.71 2.80 2kfvA4 ASP 54 HB3 0.02 0.03 0.02 -0.04 2.70 2.73 2kfvA4 SER 55 H 0.05 0.12 -0.13 -0.55 8.46 7.95 2kfvA4 SER 55 HA 0.02 0.09 0.39 -0.75 4.49 4.24 2kfvA4 SER 55 HB2 0.02 0.02 0.08 -0.04 3.95 4.04 2kfvA4 SER 55 HB3 0.05 0.03 0.05 -0.04 3.93 4.02 2kfvA4 PHE 56 H 0.17 0.16 -0.18 -0.55 8.34 7.94 2kfvA4 PHE 56 HA 0.07 0.07 0.41 -0.75 4.62 4.42 2kfvA4 PHE 56 HB2 -0.02 0.02 0.08 -0.04 3.15 3.19 2kfvA4 PHE 56 HB3 -0.03 0.16 0.09 -0.04 3.06 3.24 2kfvA4 PHE 56 HD2 -0.02 0.03 -0.14 -0.04 7.28 7.12 2kfvA4 PHE 56 HE2 -0.14 0.00 -0.14 -0.04 7.38 7.06 2kfvA4 PHE 56 HZ -0.37 0.29 -0.04 -0.04 7.32 7.15 2kfvA4 LEU 57 H 0.16 0.54 -0.21 -0.55 8.37 8.32 2kfvA4 LEU 57 HA 0.01 0.01 0.23 -0.75 4.35 3.84 2kfvA4 LEU 57 HB2 0.05 0.09 -0.07 -0.04 1.64 1.67 2kfvA4 LEU 57 HB3 0.05 -0.11 -0.14 -0.04 1.64 1.39 2kfvA4 LEU 57 HG 0.13 0.24 -0.36 -0.04 1.64 1.61 2kfvA4 LEU 57 HD13 0.04 0.05 -0.09 -0.04 0.93 0.89 2kfvA4 LEU 57 HD23 0.17 0.03 -0.24 -0.04 0.89 0.81 2kfvA4 ALA 58 H 0.02 0.39 -0.36 -0.55 8.40 7.90 2kfvA4 ALA 58 HA -0.01 0.02 0.48 -0.75 4.34 4.08 2kfvA4 ALA 58 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2kfvA4 GLU 59 H -0.07 0.49 -0.06 -0.55 8.60 8.41 2kfvA4 GLU 59 HA -0.12 0.03 0.39 -0.75 4.29 3.84 2kfvA4 GLU 59 HB2 -0.27 0.08 0.14 -0.04 2.09 2.00 2kfvA4 GLU 59 HB3 -0.30 -0.04 0.04 -0.04 1.99 1.65 2kfvA4 GLU 59 HG2 -0.08 -0.05 0.05 -0.04 2.34 2.22 2kfvA4 GLU 59 HG3 -0.06 0.26 0.15 -0.04 2.34 2.65 2kfvA4 HIS 60 H -0.13 0.33 -0.31 -0.55 8.41 7.75 2kfvA4 HIS 60 HA 0.04 0.14 0.65 -0.75 4.63 4.71 2kfvA4 HIS 60 HB2 -0.36 0.01 -0.02 -0.04 3.26 2.86 2kfvA4 HIS 60 HB3 -0.12 -0.05 0.04 -0.04 3.20 3.03 2kfvA4 HIS 60 HD2 -1.32 0.21 0.03 -0.04 6.97 5.85 2kfvA4 HIS 60 HE1 -0.24 -0.01 -0.11 -0.04 7.75 7.35 2kfvA4 LYS 61 H -0.01 0.17 -0.49 -0.55 8.42 7.53 2kfvA4 LYS 61 HA 0.00 0.02 0.32 -0.75 4.32 3.91 2kfvA4 LYS 61 HB2 -0.04 0.11 -0.06 -0.04 1.87 1.84 2kfvA4 LYS 61 HB3 -0.02 -0.06 0.16 -0.04 1.79 1.83 2kfvA4 LYS 61 HG2 -0.04 0.06 -0.26 -0.04 1.46 1.17 2kfvA4 LYS 61 HG3 -0.05 -0.06 -0.06 -0.04 1.46 1.25 2kfvA4 LYS 61 HD2 -0.02 -0.09 0.02 -0.04 1.69 1.55 2kfvA4 LYS 61 HD3 -0.02 0.18 0.11 -0.04 1.68 1.91 2kfvA4 LYS 61 HE2 -0.03 -0.07 0.01 -0.04 2.99 2.87 2kfvA4 LYS 61 HE3 -0.04 0.07 0.01 -0.04 2.99 2.99 2kfvA4 LEU 62 H 0.04 0.25 -0.17 -0.55 8.37 7.95 2kfvA4 LEU 62 HA 0.08 0.07 0.38 -0.75 4.35 4.12 2kfvA4 LEU 62 HB2 0.05 -0.07 -0.07 -0.04 1.64 1.51 2kfvA4 LEU 62 HB3 0.08 0.01 -0.02 -0.04 1.64 1.67 2kfvA4 LEU 62 HG 0.07 0.04 -0.22 -0.04 1.64 1.49 2kfvA4 LEU 62 HD13 -0.06 -0.02 -0.15 -0.04 0.93 0.65 2kfvA4 LEU 62 HD23 0.11 -0.01 -0.10 -0.04 0.89 0.86 2kfvA4 LEU 63 H 0.03 0.12 -0.32 -0.55 8.37 7.66 2kfvA4 LEU 63 HA 0.04 0.13 0.47 -0.75 4.35 4.23 2kfvA4 LEU 63 HB2 0.02 -0.10 0.04 -0.04 1.64 1.56 2kfvA4 LEU 63 HB3 0.03 -0.00 -0.04 -0.04 1.64 1.59 2kfvA4 LEU 63 HG 0.02 0.11 -0.35 -0.04 1.64 1.38 2kfvA4 LEU 63 HD13 0.01 0.01 -0.24 -0.04 0.93 0.67 2kfvA4 LEU 63 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 2kfvA4 GLY 64 H 0.03 0.06 0.07 -0.55 8.43 8.04 2kfvA4 GLY 64 HA2 0.02 0.00 0.27 -0.51 4.01 3.79 2kfvA4 GLY 64 HA3 0.02 0.10 0.37 -0.51 4.01 3.98 2kfvA4 ASN 65 H 0.02 0.12 0.10 -0.55 8.53 8.22 2kfvA4 ASN 65 HA 0.02 0.05 0.45 -0.75 4.76 4.53 2kfvA4 ASN 65 HB2 0.01 0.01 0.16 -0.04 2.88 3.03 2kfvA4 ASN 65 HB3 0.02 -0.06 0.04 -0.04 2.79 2.74 2kfvA4 ASN 65 HD21 0.01 0.05 0.02 -0.04 7.03 7.07 2kfvA4 ASN 65 HD22 0.01 0.01 0.04 -0.04 7.74 7.75 2kfvA4 ILE 66 H 0.03 0.18 0.21 -0.55 8.25 8.12 2kfvA4 ILE 66 HA 0.05 0.23 0.16 -0.75 4.18 3.87 2kfvA4 ILE 66 HB 0.04 -0.11 0.13 -0.04 1.89 1.91 2kfvA4 ILE 66 HG12 0.06 0.15 0.00 -0.04 1.49 1.66 2kfvA4 ILE 66 HG13 0.05 -0.03 0.16 -0.04 1.21 1.34 2kfvA4 ILE 66 HG23 0.07 -0.01 -0.06 -0.04 0.93 0.89 2kfvA4 ILE 66 HD13 0.07 0.01 0.04 -0.04 0.88 0.95 2kfvA4 LYS 67 H 0.03 0.10 -0.08 -0.55 8.42 7.91 2kfvA4 LYS 67 HA 0.02 0.06 0.32 -0.75 4.32 3.97 2kfvA4 LYS 67 HB2 0.02 -0.02 0.01 -0.04 1.87 1.83 2kfvA4 LYS 67 HB3 0.01 0.08 -0.02 -0.04 1.79 1.82 2kfvA4 LYS 67 HG2 0.02 0.03 0.01 -0.04 1.46 1.48 2kfvA4 LYS 67 HG3 0.03 -0.07 0.06 -0.04 1.46 1.43 2kfvA4 LYS 67 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 2kfvA4 LYS 67 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 2kfvA4 LYS 67 HE2 0.02 -0.04 0.01 -0.04 2.99 2.95 2kfvA4 LYS 67 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 2kfvA4 ASN 68 H 0.02 0.05 -0.32 -0.55 8.53 7.73 2kfvA4 ASN 68 HA 0.00 0.08 0.43 -0.75 4.76 4.52 2kfvA4 ASN 68 HB2 0.01 -0.06 0.06 -0.04 2.88 2.84 2kfvA4 ASN 68 HB3 0.01 0.17 0.09 -0.04 2.79 3.01 2kfvA4 ASN 68 HD21 0.00 -0.05 -0.00 -0.04 7.03 6.94 2kfvA4 ASN 68 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 2kfvA4 VAL 69 H 0.02 0.48 -0.17 -0.55 8.24 8.02 2kfvA4 VAL 69 HA -0.00 0.07 0.55 -0.75 4.13 3.99 2kfvA4 VAL 69 HB 0.03 0.07 0.08 -0.04 2.12 2.26 2kfvA4 VAL 69 HG13 0.03 -0.02 -0.02 -0.04 0.97 0.92 2kfvA4 VAL 69 HG23 0.02 0.10 -0.09 -0.04 0.95 0.93 2kfvA4 ALA 70 H 0.02 0.42 -0.22 -0.55 8.40 8.07 2kfvA4 ALA 70 HA 0.01 0.06 0.34 -0.75 4.34 4.00 2kfvA4 ALA 70 HB3 0.02 -0.05 0.05 -0.04 1.41 1.39 2kfvA4 LYS 71 H 0.00 0.13 -0.97 -0.55 8.42 7.04 2kfvA4 LYS 71 HA -0.00 0.09 0.80 -0.75 4.32 4.46 2kfvA4 LYS 71 HB2 -0.00 -0.00 0.11 -0.04 1.87 1.93 2kfvA4 LYS 71 HB3 -0.00 0.27 0.16 -0.04 1.79 2.17 2kfvA4 LYS 71 HG2 -0.01 0.01 -0.11 -0.04 1.46 1.31 2kfvA4 LYS 71 HG3 -0.00 -0.04 0.08 -0.04 1.46 1.46 2kfvA4 LYS 71 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.61 2kfvA4 LYS 71 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 2kfvA4 LYS 71 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 2kfvA4 LYS 71 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2kfvA4 THR 72 H -0.01 0.21 0.00 -0.55 8.28 7.93 2kfvA4 THR 72 HA -0.02 0.14 0.76 -0.75 4.39 4.51 2kfvA4 THR 72 HB -0.02 -0.02 -0.05 -0.04 4.32 4.19 2kfvA4 THR 72 HG23 -0.03 0.03 0.05 -0.04 1.22 1.23 2kfvA4 ALA 73 H -0.02 0.36 0.25 -0.55 8.40 8.44 2kfvA4 ALA 73 HA -0.10 0.04 0.65 -0.75 4.34 4.17 2kfvA4 ALA 73 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.39 2kfvA4 ASN 74 H -0.04 0.10 0.17 -0.55 8.53 8.21 2kfvA4 ASN 74 HA 0.00 0.27 0.80 -0.75 4.76 5.07 2kfvA4 ASN 74 HB2 0.01 -0.09 0.15 -0.04 2.88 2.91 2kfvA4 ASN 74 HB3 -0.00 0.16 0.06 -0.04 2.79 2.97 2kfvA4 ASN 74 HD21 -0.03 0.13 0.09 -0.04 7.03 7.18 2kfvA4 ASN 74 HD22 0.02 0.03 0.04 -0.04 7.74 7.79 2kfvA4 LYS 75 H 0.01 0.21 0.16 -0.55 8.42 8.25 2kfvA4 LYS 75 HA 0.01 0.14 0.29 -0.75 4.32 4.01 2kfvA4 LYS 75 HB2 -0.02 0.05 0.12 -0.04 1.87 1.99 2kfvA4 LYS 75 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 2kfvA4 LYS 75 HG2 -0.05 0.12 -0.05 -0.04 1.46 1.44 2kfvA4 LYS 75 HG3 -0.05 -0.07 -0.11 -0.04 1.46 1.19 2kfvA4 LYS 75 HD2 -0.04 -0.14 -0.02 -0.04 1.69 1.45 2kfvA4 LYS 75 HD3 -0.05 -0.04 -0.04 -0.04 1.68 1.52 2kfvA4 LYS 75 HE2 -0.15 0.03 -0.03 -0.04 2.99 2.79 2kfvA4 LYS 75 HE3 -0.13 -0.08 -0.39 -0.04 2.99 2.35 2kfvA4 ASP 76 H 0.03 0.10 -0.04 -0.55 8.40 7.94 2kfvA4 ASP 76 HA 0.02 0.10 0.33 -0.75 4.63 4.33 2kfvA4 ASP 76 HB2 0.02 0.04 0.10 -0.04 2.71 2.83 2kfvA4 ASP 76 HB3 0.04 0.00 0.04 -0.04 2.70 2.74 2kfvA4 HIS 77 H 0.13 0.09 -0.39 -0.55 8.41 7.69 2kfvA4 HIS 77 HA 0.02 0.07 0.44 -0.75 4.63 4.40 2kfvA4 HIS 77 HB2 0.01 -0.02 0.09 -0.04 3.26 3.29 2kfvA4 HIS 77 HB3 0.01 0.27 0.09 -0.04 3.20 3.52 2kfvA4 HIS 77 HD2 0.02 0.00 -0.14 -0.04 6.97 6.81 2kfvA4 HIS 77 HE1 0.05 0.02 0.06 -0.04 7.75 7.83 2kfvA4 LEU 78 H 0.08 0.28 -0.34 -0.55 8.37 7.85 2kfvA4 LEU 78 HA -0.04 0.05 0.29 -0.75 4.35 3.89 2kfvA4 LEU 78 HB2 0.02 0.20 0.08 -0.04 1.64 1.90 2kfvA4 LEU 78 HB3 0.07 -0.06 0.01 -0.04 1.64 1.62 2kfvA4 LEU 78 HG 0.11 0.19 0.08 -0.04 1.64 1.98 2kfvA4 LEU 78 HD13 0.03 -0.01 0.01 -0.04 0.93 0.93 2kfvA4 LEU 78 HD23 0.19 -0.02 -0.10 -0.04 0.89 0.92 2kfvA4 VAL 79 H 0.02 0.30 -0.30 -0.55 8.24 7.71 2kfvA4 VAL 79 HA 0.08 0.04 0.45 -0.75 4.13 3.94 2kfvA4 VAL 79 HB 0.04 0.15 0.13 -0.04 2.12 2.39 2kfvA4 VAL 79 HG13 0.07 -0.02 -0.03 -0.04 0.97 0.95 2kfvA4 VAL 79 HG23 -0.00 0.05 -0.03 -0.04 0.95 0.92 2kfvA4 THR 80 H -0.00 0.39 -0.15 -0.55 8.28 7.97 2kfvA4 THR 80 HA 0.04 0.02 0.35 -0.75 4.39 4.03 2kfvA4 THR 80 HB -0.12 0.14 0.15 -0.04 4.32 4.46 2kfvA4 THR 80 HG23 -0.23 -0.01 -0.06 -0.04 1.22 0.88 2kfvA4 ALA 81 H -0.18 0.50 -0.16 -0.55 8.40 8.01 2kfvA4 ALA 81 HA -0.48 0.04 0.29 -0.75 4.34 3.43 2kfvA4 ALA 81 HB3 -0.46 0.02 0.04 -0.04 1.41 0.96 2kfvA4 TYR 82 H 0.19 0.51 -0.22 -0.55 8.29 8.22 2kfvA4 TYR 82 HA 0.12 0.00 0.29 -0.75 4.56 4.22 2kfvA4 TYR 82 HB2 0.25 0.12 0.16 -0.04 3.06 3.55 2kfvA4 TYR 82 HB3 0.22 0.09 0.22 -0.04 2.98 3.47 2kfvA4 TYR 82 HD2 0.49 0.02 -0.05 -0.04 7.15 7.57 2kfvA4 TYR 82 HE2 0.50 0.07 -0.01 -0.04 6.85 7.37 2kfvA4 ASN 83 H 0.36 0.51 -0.14 -0.55 8.53 8.71 2kfvA4 ASN 83 HA 0.34 -0.01 0.18 -0.75 4.76 4.52 2kfvA4 ASN 83 HB2 0.29 0.14 0.11 -0.04 2.88 3.39 2kfvA4 ASN 83 HB3 0.23 -0.03 0.03 -0.04 2.79 2.99 2kfvA4 ASN 83 HD21 0.28 0.48 0.10 -0.04 7.03 7.84 2kfvA4 ASN 83 HD22 0.27 -0.15 -0.00 -0.04 7.74 7.81 2kfvA4 HIS 84 H 0.30 0.38 -0.37 -0.55 8.41 8.18 2kfvA4 HIS 84 HA 0.06 0.04 0.56 -0.75 4.63 4.52 2kfvA4 HIS 84 HB2 0.14 0.17 0.12 -0.04 3.26 3.66 2kfvA4 HIS 84 HB3 0.16 -0.07 0.02 -0.04 3.20 3.28 2kfvA4 HIS 84 HD2 0.09 -0.07 -0.04 -0.04 6.97 6.91 2kfvA4 HIS 84 HE1 0.06 -0.02 -0.02 -0.04 7.75 7.73 2kfvA4 LEU 85 H -0.10 0.53 -0.13 -0.55 8.37 8.12 2kfvA4 LEU 85 HA -0.81 -0.01 0.30 -0.75 4.35 3.08 2kfvA4 LEU 85 HB2 -0.80 0.09 0.09 -0.04 1.64 0.97 2kfvA4 LEU 85 HB3 -1.21 0.12 0.17 -0.04 1.64 0.69 2kfvA4 LEU 85 HG -0.56 -0.02 -0.27 -0.04 1.64 0.76 2kfvA4 LEU 85 HD13 -1.18 -0.04 -0.16 -0.04 0.93 -0.49 2kfvA4 LEU 85 HD23 -0.88 0.01 -0.05 -0.04 0.89 -0.07 2kfvA4 PHE 86 H -0.40 0.36 -0.09 -0.55 8.34 7.66 2kfvA4 PHE 86 HA 0.28 0.07 0.37 -0.75 4.62 4.59 2kfvA4 PHE 86 HB2 -0.02 0.08 0.03 -0.04 3.15 3.19 2kfvA4 PHE 86 HB3 0.06 -0.02 0.06 -0.04 3.06 3.12 2kfvA4 PHE 86 HD2 -0.13 0.04 -0.05 -0.04 7.28 7.10 2kfvA4 PHE 86 HE2 -1.09 0.14 -0.12 -0.04 7.38 6.27 2kfvA4 PHE 86 HZ -0.14 -0.02 -0.11 -0.04 7.32 7.01 2kfvA4 GLU 87 H 0.04 0.18 -0.42 -0.55 8.60 7.85 2kfvA4 GLU 87 HA 0.03 0.04 0.39 -0.75 4.29 3.99 2kfvA4 GLU 87 HB2 0.02 0.20 0.20 -0.04 2.09 2.47 2kfvA4 GLU 87 HB3 -0.07 0.05 0.17 -0.04 1.99 2.10 2kfvA4 GLU 87 HG2 -0.10 -0.04 0.01 -0.04 2.34 2.17 2kfvA4 GLU 87 HG3 -0.06 0.00 -0.06 -0.04 2.34 2.18 2kfvA4 THR 88 H -0.11 0.33 -0.21 -0.55 8.28 7.74 2kfvA4 THR 88 HA -0.08 0.15 0.69 -0.75 4.39 4.39 2kfvA4 THR 88 HB -0.06 -0.04 0.12 -0.04 4.32 4.30 2kfvA4 THR 88 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.10 2kfvA4 LYS 89 H -0.24 0.11 -0.34 -0.55 8.42 7.40 2kfvA4 LYS 89 HA -0.97 0.00 0.32 -0.75 4.32 2.92 2kfvA4 LYS 89 HB2 -0.26 0.13 -0.03 -0.04 1.87 1.67 2kfvA4 LYS 89 HB3 -0.43 -0.03 0.18 -0.04 1.79 1.47 2kfvA4 LYS 89 HG2 -0.12 0.02 -0.33 -0.04 1.46 0.99 2kfvA4 LYS 89 HG3 -0.09 -0.04 -0.06 -0.04 1.46 1.22 2kfvA4 LYS 89 HD2 0.05 -0.07 0.03 -0.04 1.69 1.66 2kfvA4 LYS 89 HD3 -0.03 0.15 0.08 -0.04 1.68 1.84 2kfvA4 LYS 89 HE2 0.02 0.09 0.02 -0.04 2.99 3.07 2kfvA4 LYS 89 HE3 0.03 -0.08 0.01 -0.04 2.99 2.91 2kfvA4 ARG 90 H -0.48 0.32 -0.14 -0.55 8.46 7.61 2kfvA4 ARG 90 HA -0.25 0.12 0.21 -0.75 4.34 3.66 2kfvA4 ARG 90 HB2 -0.52 0.01 0.05 -0.04 1.90 1.40 2kfvA4 ARG 90 HB3 -0.18 -0.16 0.14 -0.04 1.80 1.56 2kfvA4 ARG 90 HG2 -0.07 0.01 -0.01 -0.04 1.67 1.56 2kfvA4 ARG 90 HG3 -0.14 0.08 -0.10 -0.04 1.67 1.46 2kfvA4 ARG 90 HD2 0.16 0.03 -0.05 -0.04 3.22 3.32 2kfvA4 ARG 90 HD3 0.24 -0.11 -0.01 -0.04 3.22 3.29 2kfvA4 PHE 91 H -0.88 0.06 -0.63 -0.55 8.34 6.34 2kfvA4 PHE 91 HA -0.21 -0.10 0.85 -0.75 4.62 4.41 2kfvA4 PHE 91 HB2 0.02 0.08 -0.09 -0.04 3.15 3.12 2kfvA4 PHE 91 HB3 -0.14 -0.07 -0.16 -0.04 3.06 2.65 2kfvA4 PHE 91 HD2 -0.15 -0.04 -0.18 -0.04 7.28 6.87 2kfvA4 PHE 91 HE2 0.07 -0.05 -0.04 -0.04 7.38 7.32 2kfvA4 PHE 91 HZ 0.03 0.00 -0.02 -0.04 7.32 7.30 2kfvA4 LYS 92 H 0.07 0.58 0.19 -0.55 8.42 8.71 2kfvA4 LYS 92 HA 0.02 -0.04 0.13 -0.75 4.32 3.68 2kfvA4 LYS 92 HB2 0.04 0.19 -0.04 -0.04 1.87 2.01 2kfvA4 LYS 92 HB3 0.05 0.01 0.05 -0.04 1.79 1.87 2kfvA4 LYS 92 HG2 0.03 0.03 0.01 -0.04 1.46 1.48 2kfvA4 LYS 92 HG3 0.03 -0.02 0.04 -0.04 1.46 1.46 2kfvA4 LYS 92 HD2 0.01 -0.03 0.04 -0.04 1.69 1.68 2kfvA4 LYS 92 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 2kfvA4 LYS 92 HE2 0.02 -0.16 0.07 -0.04 2.99 2.88 2kfvA4 LYS 92 HE3 0.02 0.06 0.03 -0.04 2.99 3.06