============================================================================= 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 1.237 7.428 -2.822 -99.200 -91.000 TRP6 10 1.020 2.075 5.232 -2.639 -99.200 -91.000 PHE 28 1.000 -0.765 1.493 0.542 -99.200 -91.000 HIS 32 0.900 -0.869 -1.831 4.246 -99.200 -91.000 PHE 37 1.000 -4.422 -6.768 -4.556 -99.200 -91.000 HIS 41 0.900 -4.992 -8.043 -9.120 -99.200 -91.000 HIS 58 0.900 0.182 -5.259 -12.825 -99.200 -91.000 TYR 63 0.840 -3.599 2.808 -4.148 -99.200 -91.000 HIS 65 0.900 -9.612 -3.457 -10.614 -99.200 -91.000 PHE 67 1.000 -6.971 0.755 -1.399 -99.200 -91.000 PHE 72 1.000 -8.900 -3.748 2.420 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kfvA19 MET 20 H 0.01 0.04 -0.05 -0.55 8.47 7.93 2kfvA19 MET 20 HA 0.02 -0.05 0.17 -0.75 4.52 3.90 2kfvA19 MET 20 HB2 0.01 0.00 0.03 -0.04 2.15 2.15 2kfvA19 MET 20 HB3 0.01 -0.03 0.08 -0.04 2.03 2.05 2kfvA19 MET 20 HG2 0.01 -0.01 -0.07 -0.04 2.63 2.53 2kfvA19 MET 20 HG3 0.02 -0.06 -0.36 -0.04 2.56 2.11 2kfvA19 MET 20 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.05 2kfvA19 ALA 21 H 0.02 0.17 0.03 -0.55 8.40 8.08 2kfvA19 ALA 21 HA 0.02 0.10 0.80 -0.75 4.34 4.51 2kfvA19 ALA 21 HB3 0.04 0.03 0.14 -0.04 1.41 1.58 2kfvA19 ALA 22 H 0.02 0.31 0.04 -0.55 8.40 8.22 2kfvA19 ALA 22 HA 0.02 0.15 0.48 -0.75 4.34 4.24 2kfvA19 ALA 22 HB3 0.01 0.02 0.06 -0.04 1.41 1.45 2kfvA19 ALA 23 H 0.03 0.06 -0.52 -0.55 8.40 7.43 2kfvA19 ALA 23 HA 0.06 0.13 0.55 -0.75 4.34 4.32 2kfvA19 ALA 23 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2kfvA19 VAL 24 H 0.03 0.46 -0.34 -0.55 8.24 7.84 2kfvA19 VAL 24 HA -0.09 0.14 0.40 -0.75 4.13 3.83 2kfvA19 VAL 24 HB -0.12 0.03 -0.09 -0.04 2.12 1.90 2kfvA19 VAL 24 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 2kfvA19 VAL 24 HG23 -0.04 0.01 -0.02 -0.04 0.95 0.86 2kfvA19 PRO 25 HA -0.47 0.09 0.40 -0.51 4.44 3.95 2kfvA19 PRO 25 HB2 0.09 -0.04 0.00 -0.04 2.28 2.29 2kfvA19 PRO 25 HB3 -0.16 0.05 0.01 -0.04 2.02 1.87 2kfvA19 PRO 25 HG2 -0.59 -0.00 0.09 -0.04 2.03 1.49 2kfvA19 PRO 25 HG3 -0.68 0.02 -0.02 -0.04 2.03 1.30 2kfvA19 PRO 25 HD2 -0.90 0.07 0.10 -0.04 3.68 2.92 2kfvA19 PRO 25 HD3 -0.38 0.25 0.17 -0.04 3.65 3.65 2kfvA19 GLN 26 H -0.17 0.34 0.15 -0.55 8.47 8.25 2kfvA19 GLN 26 HA -0.14 0.08 0.67 -0.75 4.36 4.22 2kfvA19 GLN 26 HB2 -0.13 -0.03 0.17 -0.04 2.15 2.12 2kfvA19 GLN 26 HB3 -0.11 0.02 0.05 -0.04 2.02 1.94 2kfvA19 GLN 26 HG2 -0.09 -0.01 -0.02 -0.04 2.40 2.24 2kfvA19 GLN 26 HG3 -0.09 0.17 0.03 -0.04 2.39 2.45 2kfvA19 GLN 26 HE21 -0.05 0.00 -0.01 -0.04 6.97 6.88 2kfvA19 GLN 26 HE22 -0.04 -0.03 0.01 -0.04 7.69 7.59 2kfvA19 ARG 27 H -0.25 0.28 -0.00 -0.55 8.46 7.93 2kfvA19 ARG 27 HA 0.25 -0.05 0.26 -0.75 4.34 4.05 2kfvA19 ARG 27 HB2 -0.34 -0.02 0.02 -0.04 1.90 1.52 2kfvA19 ARG 27 HB3 -1.28 0.07 0.06 -0.04 1.80 0.61 2kfvA19 ARG 27 HG2 -0.20 0.00 -0.09 -0.04 1.67 1.33 2kfvA19 ARG 27 HG3 -0.50 -0.01 -0.03 -0.04 1.67 1.10 2kfvA19 ARG 27 HD2 -0.69 0.05 0.06 -0.04 3.22 2.60 2kfvA19 ARG 27 HD3 -0.32 -0.06 0.11 -0.04 3.22 2.91 2kfvA19 ALA 28 H 0.19 0.04 0.18 -0.55 8.40 8.27 2kfvA19 ALA 28 HA -0.22 0.17 0.44 -0.75 4.34 3.98 2kfvA19 ALA 28 HB3 -0.97 0.01 0.06 -0.04 1.41 0.47 2kfvA19 TRP 29 H 0.12 0.02 0.03 -0.55 7.97 7.60 2kfvA19 TRP 29 HA 0.03 0.15 0.73 -0.75 4.62 4.78 2kfvA19 TRP 29 HB2 -0.19 0.00 -0.03 -0.04 3.23 2.97 2kfvA19 TRP 29 HB3 -0.06 -0.02 -0.02 -0.04 3.23 3.09 2kfvA19 TRP 29 HD1 0.01 0.05 -0.14 -0.04 7.22 7.11 2kfvA19 TRP 29 HE1 0.02 0.03 -0.08 -0.04 10.20 10.12 2kfvA19 TRP 29 HE3 -0.23 -0.00 -0.04 -0.04 7.59 7.28 2kfvA19 TRP 29 HZ2 0.03 0.01 -0.08 -0.04 7.44 7.36 2kfvA19 TRP 29 HZ3 0.29 0.00 -0.06 -0.04 7.13 7.32 2kfvA19 TRP 29 HH2 0.13 0.02 -0.34 -0.04 7.19 6.96 2kfvA19 THR 30 H 0.21 0.10 0.16 -0.55 8.28 8.20 2kfvA19 THR 30 HA 0.15 0.26 0.74 -0.75 4.39 4.79 2kfvA19 THR 30 HB 0.06 -0.04 0.15 -0.04 4.32 4.45 2kfvA19 THR 30 HG23 0.06 0.06 -0.01 -0.04 1.22 1.29 2kfvA19 VAL 31 H 0.09 0.22 0.14 -0.55 8.24 8.14 2kfvA19 VAL 31 HA 0.08 0.13 0.29 -0.75 4.13 3.88 2kfvA19 VAL 31 HB 0.07 0.08 0.13 -0.04 2.12 2.35 2kfvA19 VAL 31 HG13 0.03 0.01 0.08 -0.04 0.97 1.05 2kfvA19 VAL 31 HG23 0.02 0.02 -0.06 -0.04 0.95 0.89 2kfvA19 GLU 32 H 0.03 0.07 -0.19 -0.55 8.60 7.97 2kfvA19 GLU 32 HA -0.00 0.13 0.39 -0.75 4.29 4.05 2kfvA19 GLU 32 HB2 0.00 0.07 0.01 -0.04 2.09 2.12 2kfvA19 GLU 32 HB3 0.01 0.04 0.06 -0.04 1.99 2.06 2kfvA19 GLU 32 HG2 0.03 -0.13 0.02 -0.04 2.34 2.22 2kfvA19 GLU 32 HG3 0.02 0.05 -0.09 -0.04 2.34 2.27 2kfvA19 GLN 33 H 0.03 0.04 -0.20 -0.55 8.47 7.79 2kfvA19 GLN 33 HA -0.05 0.07 0.49 -0.75 4.36 4.12 2kfvA19 GLN 33 HB2 0.12 0.03 0.16 -0.04 2.15 2.41 2kfvA19 GLN 33 HB3 -0.03 0.08 0.04 -0.04 2.02 2.07 2kfvA19 GLN 33 HG2 0.05 0.06 0.06 -0.04 2.40 2.52 2kfvA19 GLN 33 HG3 0.08 -0.10 0.09 -0.04 2.39 2.41 2kfvA19 GLN 33 HE21 0.14 0.00 0.02 -0.04 6.97 7.10 2kfvA19 GLN 33 HE22 0.24 0.10 0.03 -0.04 7.69 8.03 2kfvA19 LEU 34 H -0.04 0.33 -0.31 -0.55 8.37 7.80 2kfvA19 LEU 34 HA -0.29 0.06 0.30 -0.75 4.35 3.67 2kfvA19 LEU 34 HB2 -0.05 0.19 0.08 -0.04 1.64 1.81 2kfvA19 LEU 34 HB3 -0.12 -0.03 -0.07 -0.04 1.64 1.38 2kfvA19 LEU 34 HG -0.05 0.20 -0.15 -0.04 1.64 1.59 2kfvA19 LEU 34 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 2kfvA19 LEU 34 HD23 -0.47 -0.01 -0.11 -0.04 0.89 0.27 2kfvA19 ARG 35 H -0.05 0.18 -0.28 -0.55 8.46 7.76 2kfvA19 ARG 35 HA -0.05 -0.00 0.36 -0.75 4.34 3.89 2kfvA19 ARG 35 HB2 -0.03 0.08 0.12 -0.04 1.90 2.04 2kfvA19 ARG 35 HB3 -0.02 -0.07 0.03 -0.04 1.80 1.70 2kfvA19 ARG 35 HG2 -0.02 -0.06 -0.02 -0.04 1.67 1.53 2kfvA19 ARG 35 HG3 -0.01 0.28 0.08 -0.04 1.67 1.97 2kfvA19 ARG 35 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 2kfvA19 ARG 35 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2kfvA19 SER 36 H -0.08 0.27 -0.36 -0.55 8.46 7.75 2kfvA19 SER 36 HA -0.05 -0.06 0.49 -0.75 4.49 4.12 2kfvA19 SER 36 HB2 -0.05 0.03 0.14 -0.04 3.95 4.03 2kfvA19 SER 36 HB3 -0.09 0.18 0.24 -0.04 3.93 4.22 2kfvA19 GLU 37 H -0.05 0.10 0.25 -0.55 8.60 8.36 2kfvA19 GLU 37 HA -0.08 0.27 0.41 -0.75 4.29 4.14 2kfvA19 GLU 37 HB2 -0.04 -0.06 0.09 -0.04 2.09 2.03 2kfvA19 GLU 37 HB3 -0.04 -0.01 0.11 -0.04 1.99 2.01 2kfvA19 GLU 37 HG2 -0.04 0.02 0.06 -0.04 2.34 2.34 2kfvA19 GLU 37 HG3 -0.04 0.09 0.17 -0.04 2.34 2.52 2kfvA19 GLN 38 H -0.06 -0.04 -0.26 -0.55 8.47 7.57 2kfvA19 GLN 38 HA -0.04 0.04 0.49 -0.75 4.36 4.10 2kfvA19 GLN 38 HB2 -0.05 -0.02 -0.01 -0.04 2.15 2.03 2kfvA19 GLN 38 HB3 -0.04 0.01 -0.02 -0.04 2.02 1.93 2kfvA19 GLN 38 HG2 -0.03 -0.07 0.03 -0.04 2.40 2.29 2kfvA19 GLN 38 HG3 -0.03 0.00 0.01 -0.04 2.39 2.34 2kfvA19 GLN 38 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 2kfvA19 GLN 38 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.64 2kfvA19 LEU 39 H -0.12 0.21 -0.29 -0.55 8.37 7.62 2kfvA19 LEU 39 HA -0.16 0.02 0.63 -0.75 4.35 4.08 2kfvA19 LEU 39 HB2 -0.25 -0.12 0.12 -0.04 1.64 1.35 2kfvA19 LEU 39 HB3 -0.32 0.29 0.16 -0.04 1.64 1.72 2kfvA19 LEU 39 HG -0.52 -0.08 0.02 -0.04 1.64 1.02 2kfvA19 LEU 39 HD13 -1.23 -0.03 -0.16 -0.04 0.93 -0.53 2kfvA19 LEU 39 HD23 -0.98 -0.01 -0.09 -0.04 0.89 -0.23 2kfvA19 PRO 40 HA -0.08 0.15 0.42 -0.51 4.44 4.43 2kfvA19 PRO 40 HB2 -0.05 -0.24 0.02 -0.04 2.28 1.97 2kfvA19 PRO 40 HB3 -0.03 -0.00 0.17 -0.04 2.02 2.12 2kfvA19 PRO 40 HG2 -0.02 -0.01 0.08 -0.04 2.03 2.05 2kfvA19 PRO 40 HG3 -0.04 0.13 0.09 -0.04 2.03 2.17 2kfvA19 PRO 40 HD2 -0.14 0.01 0.17 -0.04 3.68 3.68 2kfvA19 PRO 40 HD3 -0.08 0.29 0.27 -0.04 3.65 4.09 2kfvA19 LYS 41 H -0.05 0.13 0.20 -0.55 8.42 8.15 2kfvA19 LYS 41 HA -0.07 0.24 0.80 -0.75 4.32 4.54 2kfvA19 LYS 41 HB2 -0.02 -0.02 0.18 -0.04 1.87 1.96 2kfvA19 LYS 41 HB3 -0.02 0.07 0.08 -0.04 1.79 1.88 2kfvA19 LYS 41 HG2 -0.04 0.01 0.00 -0.04 1.46 1.39 2kfvA19 LYS 41 HG3 -0.05 0.00 0.00 -0.04 1.46 1.38 2kfvA19 LYS 41 HD2 -0.03 0.24 0.06 -0.04 1.69 1.93 2kfvA19 LYS 41 HD3 -0.03 -0.17 0.02 -0.04 1.68 1.46 2kfvA19 LYS 41 HE2 -0.03 -0.07 0.05 -0.04 2.99 2.90 2kfvA19 LYS 41 HE3 -0.02 -0.01 0.11 -0.04 2.99 3.02 2kfvA19 LYS 42 H -0.01 0.07 0.10 -0.55 8.42 8.02 2kfvA19 LYS 42 HA 0.04 0.15 0.21 -0.75 4.32 3.97 2kfvA19 LYS 42 HB2 0.04 0.02 -0.01 -0.04 1.87 1.87 2kfvA19 LYS 42 HB3 0.02 0.06 0.08 -0.04 1.79 1.90 2kfvA19 LYS 42 HG2 0.00 -0.10 0.13 -0.04 1.46 1.45 2kfvA19 LYS 42 HG3 0.04 0.05 -0.03 -0.04 1.46 1.48 2kfvA19 LYS 42 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 2kfvA19 LYS 42 HD3 0.02 0.06 0.03 -0.04 1.68 1.74 2kfvA19 LYS 42 HE2 0.04 0.02 -0.04 -0.04 2.99 2.96 2kfvA19 LYS 42 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 2kfvA19 ASP 43 H 0.03 0.10 -0.26 -0.55 8.40 7.72 2kfvA19 ASP 43 HA 0.19 0.09 0.34 -0.75 4.63 4.49 2kfvA19 ASP 43 HB2 0.43 0.05 -0.02 -0.04 2.71 3.13 2kfvA19 ASP 43 HB3 0.15 0.02 0.03 -0.04 2.70 2.86 2kfvA19 ILE 44 H 0.05 0.17 -0.41 -0.55 8.25 7.51 2kfvA19 ILE 44 HA 0.69 0.06 0.52 -0.75 4.18 4.69 2kfvA19 ILE 44 HB 0.04 0.12 0.07 -0.04 1.89 2.08 2kfvA19 ILE 44 HG12 -0.61 -0.07 -0.05 -0.04 1.49 0.71 2kfvA19 ILE 44 HG13 -0.33 0.02 -0.04 -0.04 1.21 0.82 2kfvA19 ILE 44 HG23 0.10 -0.01 -0.09 -0.04 0.93 0.89 2kfvA19 ILE 44 HD13 -0.27 0.02 0.01 -0.04 0.88 0.60 2kfvA19 ILE 45 H 0.13 0.45 -0.10 -0.55 8.25 8.18 2kfvA19 ILE 45 HA 0.17 0.05 0.37 -0.75 4.18 4.02 2kfvA19 ILE 45 HB 0.09 0.02 0.10 -0.04 1.89 2.06 2kfvA19 ILE 45 HG12 0.10 0.00 -0.03 -0.04 1.49 1.51 2kfvA19 ILE 45 HG13 0.08 0.14 0.08 -0.04 1.21 1.46 2kfvA19 ILE 45 HG23 0.08 -0.00 -0.06 -0.04 0.93 0.90 2kfvA19 ILE 45 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 2kfvA19 LYS 46 H 0.19 0.44 -0.24 -0.55 8.42 8.25 2kfvA19 LYS 46 HA 0.14 0.05 0.38 -0.75 4.32 4.14 2kfvA19 LYS 46 HB2 0.12 0.03 0.09 -0.04 1.87 2.07 2kfvA19 LYS 46 HB3 0.20 0.06 0.12 -0.04 1.79 2.13 2kfvA19 LYS 46 HG2 0.12 0.02 -0.20 -0.04 1.46 1.37 2kfvA19 LYS 46 HG3 0.09 -0.03 0.02 -0.04 1.46 1.50 2kfvA19 LYS 46 HD2 0.08 -0.05 -0.04 -0.04 1.69 1.64 2kfvA19 LYS 46 HD3 0.10 0.01 -0.04 -0.04 1.68 1.71 2kfvA19 LYS 46 HE2 0.05 0.03 -0.05 -0.04 2.99 2.98 2kfvA19 LYS 46 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 2kfvA19 PHE 47 H 0.42 0.40 -0.29 -0.55 8.34 8.32 2kfvA19 PHE 47 HA 0.26 0.03 0.40 -0.75 4.62 4.55 2kfvA19 PHE 47 HB2 0.30 0.15 0.20 -0.04 3.15 3.76 2kfvA19 PHE 47 HB3 0.37 0.15 0.21 -0.04 3.06 3.75 2kfvA19 PHE 47 HD2 0.06 -0.02 -0.00 -0.04 7.28 7.28 2kfvA19 PHE 47 HE2 -0.45 -0.23 -0.00 -0.04 7.38 6.66 2kfvA19 PHE 47 HZ -0.19 0.04 -0.46 -0.04 7.32 6.67 2kfvA19 LEU 48 H 0.38 0.56 -0.16 -0.55 8.37 8.60 2kfvA19 LEU 48 HA 0.20 -0.02 0.28 -0.75 4.35 4.06 2kfvA19 LEU 48 HB2 0.27 0.12 0.07 -0.04 1.64 2.06 2kfvA19 LEU 48 HB3 0.50 -0.04 -0.05 -0.04 1.64 2.00 2kfvA19 LEU 48 HG 0.29 0.21 0.06 -0.04 1.64 2.15 2kfvA19 LEU 48 HD13 0.23 -0.01 -0.12 -0.04 0.93 1.00 2kfvA19 LEU 48 HD23 0.12 -0.03 -0.05 -0.04 0.89 0.89 2kfvA19 GLN 49 H 0.24 0.44 -0.29 -0.55 8.47 8.31 2kfvA19 GLN 49 HA 0.19 0.05 0.55 -0.75 4.36 4.40 2kfvA19 GLN 49 HB2 0.10 -0.11 -0.00 -0.04 2.15 2.09 2kfvA19 GLN 49 HB3 0.13 0.16 -0.01 -0.04 2.02 2.26 2kfvA19 GLN 49 HG2 0.14 0.08 0.17 -0.04 2.40 2.75 2kfvA19 GLN 49 HG3 0.10 -0.00 -0.16 -0.04 2.39 2.28 2kfvA19 GLN 49 HE21 0.08 0.39 0.04 -0.04 6.97 7.44 2kfvA19 GLN 49 HE22 0.06 0.03 -0.05 -0.04 7.69 7.69 2kfvA19 GLU 50 H 0.20 0.36 -0.21 -0.55 8.60 8.41 2kfvA19 GLU 50 HA 0.01 0.02 0.50 -0.75 4.29 4.06 2kfvA19 GLU 50 HB2 0.04 -0.01 0.11 -0.04 2.09 2.19 2kfvA19 GLU 50 HB3 0.11 0.08 0.18 -0.04 1.99 2.33 2kfvA19 GLU 50 HG2 -0.59 0.02 -0.19 -0.04 2.34 1.54 2kfvA19 GLU 50 HG3 -0.14 -0.05 0.04 -0.04 2.34 2.16 2kfvA19 HIS 51 H 0.25 0.24 -0.13 -0.55 8.41 8.22 2kfvA19 HIS 51 HA 0.08 0.18 0.74 -0.75 4.63 4.87 2kfvA19 HIS 51 HB2 0.18 0.06 0.06 -0.04 3.26 3.52 2kfvA19 HIS 51 HB3 0.02 -0.06 -0.01 -0.04 3.20 3.11 2kfvA19 HIS 51 HD2 0.02 0.24 -0.45 -0.04 6.97 6.73 2kfvA19 HIS 51 HE1 -0.15 -0.04 -0.06 -0.04 7.75 7.46 2kfvA19 GLY 52 H 0.19 0.17 -0.06 -0.55 8.43 8.18 2kfvA19 GLY 52 HA2 -0.05 -0.08 0.44 -0.51 4.01 3.80 2kfvA19 GLY 52 HA3 0.13 0.18 0.35 -0.51 4.01 4.16 2kfvA19 SER 53 H 0.07 0.07 0.02 -0.55 8.46 8.08 2kfvA19 SER 53 HA 0.09 0.24 0.74 -0.75 4.49 4.80 2kfvA19 SER 53 HB2 0.05 -0.14 0.12 -0.04 3.95 3.95 2kfvA19 SER 53 HB3 0.03 0.32 0.06 -0.04 3.93 4.31 2kfvA19 ASP 54 H 0.06 0.24 0.15 -0.55 8.40 8.30 2kfvA19 ASP 54 HA 0.07 0.13 0.29 -0.75 4.63 4.36 2kfvA19 ASP 54 HB2 0.03 0.02 0.05 -0.04 2.71 2.76 2kfvA19 ASP 54 HB3 0.04 0.10 0.11 -0.04 2.70 2.91 2kfvA19 SER 55 H 0.05 0.13 -0.14 -0.55 8.46 7.95 2kfvA19 SER 55 HA -0.00 0.10 0.47 -0.75 4.49 4.30 2kfvA19 SER 55 HB2 0.01 0.03 0.09 -0.04 3.95 4.04 2kfvA19 SER 55 HB3 0.03 0.04 0.04 -0.04 3.93 4.00 2kfvA19 PHE 56 H 0.17 0.09 -0.28 -0.55 8.34 7.77 2kfvA19 PHE 56 HA -0.06 0.08 0.39 -0.75 4.62 4.28 2kfvA19 PHE 56 HB2 0.01 0.01 0.06 -0.04 3.15 3.19 2kfvA19 PHE 56 HB3 0.03 0.18 0.12 -0.04 3.06 3.35 2kfvA19 PHE 56 HD2 0.13 0.06 -0.07 -0.04 7.28 7.36 2kfvA19 PHE 56 HE2 0.01 0.06 -0.05 -0.04 7.38 7.36 2kfvA19 PHE 56 HZ -0.06 0.02 -0.19 -0.04 7.32 7.05 2kfvA19 LEU 57 H 0.09 0.30 -0.43 -0.55 8.37 7.78 2kfvA19 LEU 57 HA -0.16 0.05 0.29 -0.75 4.35 3.78 2kfvA19 LEU 57 HB2 0.03 0.14 0.04 -0.04 1.64 1.82 2kfvA19 LEU 57 HB3 0.02 -0.14 -0.14 -0.04 1.64 1.35 2kfvA19 LEU 57 HG 0.18 0.29 -0.21 -0.04 1.64 1.86 2kfvA19 LEU 57 HD13 0.10 0.03 -0.13 -0.04 0.93 0.89 2kfvA19 LEU 57 HD23 0.18 0.04 -0.30 -0.04 0.89 0.77 2kfvA19 ALA 58 H -0.04 0.46 -0.11 -0.55 8.40 8.16 2kfvA19 ALA 58 HA -0.03 0.04 0.46 -0.75 4.34 4.04 2kfvA19 ALA 58 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 2kfvA19 GLU 59 H -0.17 0.46 -0.11 -0.55 8.60 8.24 2kfvA19 GLU 59 HA -0.15 0.05 0.40 -0.75 4.29 3.84 2kfvA19 GLU 59 HB2 -0.51 0.08 0.07 -0.04 2.09 1.69 2kfvA19 GLU 59 HB3 -0.37 -0.02 0.04 -0.04 1.99 1.60 2kfvA19 GLU 59 HG2 -0.12 -0.03 0.03 -0.04 2.34 2.17 2kfvA19 GLU 59 HG3 -0.12 0.04 0.10 -0.04 2.34 2.31 2kfvA19 HIS 60 H -0.27 0.13 -0.58 -0.55 8.41 7.14 2kfvA19 HIS 60 HA -0.06 0.17 0.78 -0.75 4.63 4.76 2kfvA19 HIS 60 HB2 -0.48 0.07 0.04 -0.04 3.26 2.86 2kfvA19 HIS 60 HB3 -0.30 -0.06 0.11 -0.04 3.20 2.91 2kfvA19 HIS 60 HD2 -0.13 0.06 -0.09 -0.04 6.97 6.76 2kfvA19 HIS 60 HE1 0.15 -0.04 -0.05 -0.04 7.75 7.76 2kfvA19 LYS 61 H -0.03 0.20 -0.28 -0.55 8.42 7.75 2kfvA19 LYS 61 HA 0.01 0.01 0.33 -0.75 4.32 3.91 2kfvA19 LYS 61 HB2 0.06 0.10 -0.21 -0.04 1.87 1.77 2kfvA19 LYS 61 HB3 0.00 -0.04 0.13 -0.04 1.79 1.84 2kfvA19 LYS 61 HG2 0.05 0.01 -0.26 -0.04 1.46 1.22 2kfvA19 LYS 61 HG3 0.02 -0.04 -0.08 -0.04 1.46 1.33 2kfvA19 LYS 61 HD2 -0.00 -0.07 0.02 -0.04 1.69 1.60 2kfvA19 LYS 61 HD3 -0.01 0.14 0.10 -0.04 1.68 1.87 2kfvA19 LYS 61 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 2kfvA19 LYS 61 HE3 -0.01 0.08 0.00 -0.04 2.99 3.02 2kfvA19 LEU 62 H 0.00 0.27 -0.23 -0.55 8.37 7.87 2kfvA19 LEU 62 HA 0.06 0.09 0.38 -0.75 4.35 4.14 2kfvA19 LEU 62 HB2 -0.02 -0.07 -0.10 -0.04 1.64 1.41 2kfvA19 LEU 62 HB3 0.09 -0.02 -0.02 -0.04 1.64 1.65 2kfvA19 LEU 62 HG 0.05 0.19 -0.20 -0.04 1.64 1.63 2kfvA19 LEU 62 HD13 -0.21 -0.03 -0.13 -0.04 0.93 0.52 2kfvA19 LEU 62 HD23 0.17 -0.02 -0.10 -0.04 0.89 0.91 2kfvA19 LEU 63 H 0.02 0.09 -0.29 -0.55 8.37 7.64 2kfvA19 LEU 63 HA 0.05 0.15 0.60 -0.75 4.35 4.39 2kfvA19 LEU 63 HB2 0.02 -0.05 0.01 -0.04 1.64 1.58 2kfvA19 LEU 63 HB3 0.03 -0.00 -0.02 -0.04 1.64 1.61 2kfvA19 LEU 63 HG 0.00 0.05 -0.31 -0.04 1.64 1.34 2kfvA19 LEU 63 HD13 0.01 0.01 -0.22 -0.04 0.93 0.69 2kfvA19 LEU 63 HD23 0.01 0.00 -0.08 -0.04 0.89 0.78 2kfvA19 GLY 64 H 0.03 0.08 0.08 -0.55 8.43 8.08 2kfvA19 GLY 64 HA2 0.02 -0.00 0.26 -0.51 4.01 3.78 2kfvA19 GLY 64 HA3 0.01 0.17 0.60 -0.51 4.01 4.28 2kfvA19 ASN 65 H 0.01 0.14 0.09 -0.55 8.53 8.23 2kfvA19 ASN 65 HA 0.02 0.08 0.49 -0.75 4.76 4.60 2kfvA19 ASN 65 HB2 0.01 0.08 0.11 -0.04 2.88 3.04 2kfvA19 ASN 65 HB3 0.01 0.01 0.15 -0.04 2.79 2.92 2kfvA19 ASN 65 HD21 0.01 0.07 0.04 -0.04 7.03 7.11 2kfvA19 ASN 65 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 2kfvA19 ILE 66 H 0.03 0.17 0.19 -0.55 8.25 8.09 2kfvA19 ILE 66 HA 0.04 0.23 0.12 -0.75 4.18 3.81 2kfvA19 ILE 66 HB 0.04 -0.09 0.11 -0.04 1.89 1.91 2kfvA19 ILE 66 HG12 0.07 0.14 -0.03 -0.04 1.49 1.63 2kfvA19 ILE 66 HG13 0.04 -0.02 0.14 -0.04 1.21 1.33 2kfvA19 ILE 66 HG23 0.06 0.00 -0.05 -0.04 0.93 0.91 2kfvA19 ILE 66 HD13 0.06 0.01 0.02 -0.04 0.88 0.93 2kfvA19 LYS 67 H 0.02 0.09 -0.07 -0.55 8.42 7.90 2kfvA19 LYS 67 HA 0.01 0.07 0.43 -0.75 4.32 4.08 2kfvA19 LYS 67 HB2 0.01 -0.04 0.04 -0.04 1.87 1.84 2kfvA19 LYS 67 HB3 0.01 0.08 -0.01 -0.04 1.79 1.83 2kfvA19 LYS 67 HG2 0.01 0.05 0.04 -0.04 1.46 1.51 2kfvA19 LYS 67 HG3 0.02 -0.08 0.06 -0.04 1.46 1.42 2kfvA19 LYS 67 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 2kfvA19 LYS 67 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 2kfvA19 LYS 67 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2kfvA19 LYS 67 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 2kfvA19 ASN 68 H 0.01 0.08 -0.36 -0.55 8.53 7.70 2kfvA19 ASN 68 HA -0.00 0.08 0.37 -0.75 4.76 4.45 2kfvA19 ASN 68 HB2 0.00 -0.08 0.05 -0.04 2.88 2.81 2kfvA19 ASN 68 HB3 0.00 0.13 0.06 -0.04 2.79 2.95 2kfvA19 ASN 68 HD21 -0.00 0.09 -0.25 -0.04 7.03 6.83 2kfvA19 ASN 68 HD22 -0.01 0.00 -0.05 -0.04 7.74 7.65 2kfvA19 VAL 69 H 0.00 0.35 -0.23 -0.55 8.24 7.82 2kfvA19 VAL 69 HA -0.03 0.11 0.59 -0.75 4.13 4.05 2kfvA19 VAL 69 HB 0.02 0.02 0.05 -0.04 2.12 2.16 2kfvA19 VAL 69 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.90 2kfvA19 VAL 69 HG23 0.02 0.09 -0.28 -0.04 0.95 0.73 2kfvA19 ALA 70 H -0.00 0.41 -0.21 -0.55 8.40 8.05 2kfvA19 ALA 70 HA -0.02 0.12 0.26 -0.75 4.34 3.95 2kfvA19 ALA 70 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.43 2kfvA19 LYS 71 H -0.02 0.19 -0.71 -0.55 8.42 7.33 2kfvA19 LYS 71 HA -0.02 0.09 0.63 -0.75 4.32 4.26 2kfvA19 LYS 71 HB2 -0.02 -0.05 0.08 -0.04 1.87 1.84 2kfvA19 LYS 71 HB3 -0.01 0.03 0.06 -0.04 1.79 1.82 2kfvA19 LYS 71 HG2 -0.02 0.37 0.03 -0.04 1.46 1.80 2kfvA19 LYS 71 HG3 -0.02 -0.04 -0.27 -0.04 1.46 1.09 2kfvA19 LYS 71 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.57 2kfvA19 LYS 71 HD3 -0.01 -0.08 0.04 -0.04 1.68 1.59 2kfvA19 LYS 71 HE2 -0.01 0.13 0.04 -0.04 2.99 3.10 2kfvA19 LYS 71 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2kfvA19 THR 72 H -0.05 0.29 -0.19 -0.55 8.28 7.79 2kfvA19 THR 72 HA -0.05 0.12 0.71 -0.75 4.39 4.42 2kfvA19 THR 72 HB -0.03 -0.03 -0.11 -0.04 4.32 4.11 2kfvA19 THR 72 HG23 -0.06 0.03 0.03 -0.04 1.22 1.18 2kfvA19 ALA 73 H -0.10 0.32 0.09 -0.55 8.40 8.16 2kfvA19 ALA 73 HA -0.40 0.07 0.86 -0.75 4.34 4.11 2kfvA19 ALA 73 HB3 -0.32 0.01 0.03 -0.04 1.41 1.09 2kfvA19 ASN 74 H -0.09 0.15 0.03 -0.55 8.53 8.08 2kfvA19 ASN 74 HA -0.03 0.21 0.33 -0.75 4.76 4.52 2kfvA19 ASN 74 HB2 -0.00 -0.06 0.15 -0.04 2.88 2.92 2kfvA19 ASN 74 HB3 -0.02 0.15 0.05 -0.04 2.79 2.94 2kfvA19 ASN 74 HD21 0.01 0.06 0.04 -0.04 7.03 7.10 2kfvA19 ASN 74 HD22 0.03 0.05 -0.01 -0.04 7.74 7.77 2kfvA19 LYS 75 H -0.01 0.18 0.16 -0.55 8.42 8.20 2kfvA19 LYS 75 HA -0.01 0.16 0.29 -0.75 4.32 4.01 2kfvA19 LYS 75 HB2 -0.03 -0.00 0.17 -0.04 1.87 1.97 2kfvA19 LYS 75 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.79 2kfvA19 LYS 75 HG2 -0.06 0.10 -0.04 -0.04 1.46 1.42 2kfvA19 LYS 75 HG3 -0.06 0.09 0.05 -0.04 1.46 1.50 2kfvA19 LYS 75 HD2 -0.06 -0.14 0.02 -0.04 1.69 1.47 2kfvA19 LYS 75 HD3 -0.06 -0.06 -0.02 -0.04 1.68 1.49 2kfvA19 LYS 75 HE2 -0.16 0.03 0.04 -0.04 2.99 2.86 2kfvA19 LYS 75 HE3 -0.14 -0.02 -0.26 -0.04 2.99 2.54 2kfvA19 ASP 76 H 0.02 0.08 -0.11 -0.55 8.40 7.84 2kfvA19 ASP 76 HA 0.01 0.09 0.35 -0.75 4.63 4.33 2kfvA19 ASP 76 HB2 0.03 -0.00 0.02 -0.04 2.71 2.72 2kfvA19 ASP 76 HB3 0.02 0.05 0.02 -0.04 2.70 2.74 2kfvA19 HIS 77 H 0.12 0.10 -0.41 -0.55 8.41 7.68 2kfvA19 HIS 77 HA 0.00 0.06 0.40 -0.75 4.63 4.34 2kfvA19 HIS 77 HB2 0.00 -0.06 0.07 -0.04 3.26 3.24 2kfvA19 HIS 77 HB3 -0.00 0.30 -0.02 -0.04 3.20 3.43 2kfvA19 HIS 77 HD2 -0.00 -0.03 -0.32 -0.04 6.97 6.58 2kfvA19 HIS 77 HE1 0.03 0.01 -0.06 -0.04 7.75 7.68 2kfvA19 LEU 78 H 0.11 0.37 -0.33 -0.55 8.37 7.98 2kfvA19 LEU 78 HA 0.11 0.05 0.32 -0.75 4.35 4.08 2kfvA19 LEU 78 HB2 0.01 0.19 0.08 -0.04 1.64 1.88 2kfvA19 LEU 78 HB3 0.04 -0.09 -0.00 -0.04 1.64 1.55 2kfvA19 LEU 78 HG 0.06 0.29 -0.07 -0.04 1.64 1.88 2kfvA19 LEU 78 HD13 -0.01 0.00 0.04 -0.04 0.93 0.92 2kfvA19 LEU 78 HD23 0.17 -0.02 -0.13 -0.04 0.89 0.87 2kfvA19 VAL 79 H 0.02 0.40 -0.21 -0.55 8.24 7.90 2kfvA19 VAL 79 HA 0.04 0.02 0.44 -0.75 4.13 3.87 2kfvA19 VAL 79 HB 0.00 0.12 0.12 -0.04 2.12 2.32 2kfvA19 VAL 79 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.88 2kfvA19 VAL 79 HG23 -0.02 0.09 -0.06 -0.04 0.95 0.92 2kfvA19 THR 80 H -0.02 0.46 -0.18 -0.55 8.28 7.99 2kfvA19 THR 80 HA -0.15 -0.00 0.32 -0.75 4.39 3.81 2kfvA19 THR 80 HB -0.10 0.14 0.17 -0.04 4.32 4.49 2kfvA19 THR 80 HG23 0.08 -0.01 -0.05 -0.04 1.22 1.19 2kfvA19 ALA 81 H -0.12 0.54 -0.17 -0.55 8.40 8.10 2kfvA19 ALA 81 HA -0.29 0.04 0.31 -0.75 4.34 3.64 2kfvA19 ALA 81 HB3 -0.24 0.03 0.05 -0.04 1.41 1.20 2kfvA19 TYR 82 H 0.16 0.47 -0.22 -0.55 8.29 8.14 2kfvA19 TYR 82 HA -0.03 0.00 0.36 -0.75 4.56 4.14 2kfvA19 TYR 82 HB2 0.09 0.12 0.15 -0.04 3.06 3.38 2kfvA19 TYR 82 HB3 0.08 0.08 0.21 -0.04 2.98 3.31 2kfvA19 TYR 82 HD2 0.05 0.01 -0.04 -0.04 7.15 7.13 2kfvA19 TYR 82 HE2 -0.20 0.05 -0.03 -0.04 6.85 6.62 2kfvA19 ASN 83 H 0.14 0.57 -0.09 -0.55 8.53 8.61 2kfvA19 ASN 83 HA 0.16 0.00 0.27 -0.75 4.76 4.44 2kfvA19 ASN 83 HB2 -0.11 0.13 0.12 -0.04 2.88 2.98 2kfvA19 ASN 83 HB3 -0.02 -0.04 0.05 -0.04 2.79 2.74 2kfvA19 ASN 83 HD21 -0.00 0.02 -0.05 -0.04 7.03 6.96 2kfvA19 ASN 83 HD22 0.09 -0.14 0.02 -0.04 7.74 7.67 2kfvA19 HIS 84 H -0.06 0.42 -0.30 -0.55 8.41 7.91 2kfvA19 HIS 84 HA 0.01 0.01 0.51 -0.75 4.63 4.41 2kfvA19 HIS 84 HB2 -0.02 0.15 0.12 -0.04 3.26 3.47 2kfvA19 HIS 84 HB3 0.07 -0.06 0.03 -0.04 3.20 3.19 2kfvA19 HIS 84 HD2 0.02 -0.03 -0.01 -0.04 6.97 6.90 2kfvA19 HIS 84 HE1 -0.01 -0.05 -0.01 -0.04 7.75 7.63 2kfvA19 LEU 85 H -0.11 0.48 -0.25 -0.55 8.37 7.94 2kfvA19 LEU 85 HA -0.54 -0.03 0.43 -0.75 4.35 3.46 2kfvA19 LEU 85 HB2 -0.66 0.11 0.16 -0.04 1.64 1.21 2kfvA19 LEU 85 HB3 -1.25 0.17 0.22 -0.04 1.64 0.74 2kfvA19 LEU 85 HG -0.43 -0.02 -0.20 -0.04 1.64 0.95 2kfvA19 LEU 85 HD13 -1.10 -0.03 0.02 -0.04 0.93 -0.22 2kfvA19 LEU 85 HD23 -0.61 0.00 -0.05 -0.04 0.89 0.19 2kfvA19 PHE 86 H -0.48 0.36 -0.08 -0.55 8.34 7.59 2kfvA19 PHE 86 HA 0.28 0.06 0.44 -0.75 4.62 4.64 2kfvA19 PHE 86 HB2 -0.09 0.09 0.09 -0.04 3.15 3.20 2kfvA19 PHE 86 HB3 -0.01 0.01 0.08 -0.04 3.06 3.09 2kfvA19 PHE 86 HD2 -0.25 0.02 0.01 -0.04 7.28 7.02 2kfvA19 PHE 86 HE2 -1.32 -0.02 -0.04 -0.04 7.38 5.96 2kfvA19 PHE 86 HZ -1.01 -0.08 -0.04 -0.04 7.32 6.16 2kfvA19 GLU 87 H 0.06 0.24 -0.28 -0.55 8.60 8.07 2kfvA19 GLU 87 HA 0.07 0.02 0.33 -0.75 4.29 3.95 2kfvA19 GLU 87 HB2 0.09 0.13 0.16 -0.04 2.09 2.43 2kfvA19 GLU 87 HB3 0.12 0.05 0.20 -0.04 1.99 2.32 2kfvA19 GLU 87 HG2 0.06 0.02 -0.17 -0.04 2.34 2.21 2kfvA19 GLU 87 HG3 0.07 -0.04 0.04 -0.04 2.34 2.37 2kfvA19 THR 88 H -0.03 0.37 -0.17 -0.55 8.28 7.89 2kfvA19 THR 88 HA -0.04 0.16 0.73 -0.75 4.39 4.48 2kfvA19 THR 88 HB -0.05 -0.02 0.13 -0.04 4.32 4.34 2kfvA19 THR 88 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.11 2kfvA19 LYS 89 H -0.17 0.13 -0.41 -0.55 8.42 7.42 2kfvA19 LYS 89 HA -0.85 0.01 0.34 -0.75 4.32 3.06 2kfvA19 LYS 89 HB2 -0.22 0.11 -0.11 -0.04 1.87 1.61 2kfvA19 LYS 89 HB3 -0.38 -0.04 0.16 -0.04 1.79 1.49 2kfvA19 LYS 89 HG2 -0.07 0.07 -0.22 -0.04 1.46 1.19 2kfvA19 LYS 89 HG3 -0.06 -0.05 -0.06 -0.04 1.46 1.25 2kfvA19 LYS 89 HD2 0.11 0.04 0.10 -0.04 1.69 1.89 2kfvA19 LYS 89 HD3 0.08 -0.01 0.03 -0.04 1.68 1.74 2kfvA19 LYS 89 HE2 0.07 0.00 0.03 -0.04 2.99 3.05 2kfvA19 LYS 89 HE3 0.31 -0.04 0.02 -0.04 2.99 3.24 2kfvA19 ARG 90 H -0.44 0.33 -0.05 -0.55 8.46 7.75 2kfvA19 ARG 90 HA -0.22 0.10 0.23 -0.75 4.34 3.70 2kfvA19 ARG 90 HB2 -0.37 0.00 0.12 -0.04 1.90 1.61 2kfvA19 ARG 90 HB3 -0.10 -0.17 0.05 -0.04 1.80 1.53 2kfvA19 ARG 90 HG2 -0.05 0.01 -0.00 -0.04 1.67 1.59 2kfvA19 ARG 90 HG3 -0.09 0.04 -0.06 -0.04 1.67 1.52 2kfvA19 ARG 90 HD2 0.25 0.05 -0.05 -0.04 3.22 3.42 2kfvA19 ARG 90 HD3 0.27 -0.13 -0.02 -0.04 3.22 3.31 2kfvA19 PHE 91 H -0.85 0.05 -0.36 -0.55 8.34 6.62 2kfvA19 PHE 91 HA -0.14 -0.17 0.29 -0.75 4.62 3.85 2kfvA19 PHE 91 HB2 -0.02 0.18 0.00 -0.04 3.15 3.27 2kfvA19 PHE 91 HB3 -0.21 -0.11 -0.11 -0.04 3.06 2.59 2kfvA19 PHE 91 HD2 -0.20 -0.04 -0.21 -0.04 7.28 6.78 2kfvA19 PHE 91 HE2 0.02 -0.04 -0.04 -0.04 7.38 7.29 2kfvA19 PHE 91 HZ 0.03 0.01 0.02 -0.04 7.32 7.34 2kfvA19 LYS 92 H 0.18 0.65 0.10 -0.55 8.42 8.79 2kfvA19 LYS 92 HA 0.06 -0.02 0.07 -0.75 4.32 3.68 2kfvA19 LYS 92 HB2 0.06 -0.11 0.08 -0.04 1.87 1.86 2kfvA19 LYS 92 HB3 0.07 0.11 0.01 -0.04 1.79 1.95 2kfvA19 LYS 92 HG2 0.14 0.13 0.14 -0.04 1.46 1.83 2kfvA19 LYS 92 HG3 0.08 -0.14 0.04 -0.04 1.46 1.40 2kfvA19 LYS 92 HD2 0.04 0.15 0.10 -0.04 1.69 1.95 2kfvA19 LYS 92 HD3 0.01 0.01 0.18 -0.04 1.68 1.84 2kfvA19 LYS 92 HE2 0.01 -0.16 0.07 -0.04 2.99 2.87 2kfvA19 LYS 92 HE3 0.03 -0.08 0.05 -0.04 2.99 2.95