============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 5 0.900 -2.296 -5.933 20.710 -99.200 -91.000 PHE 34 1.000 2.839 -9.235 -12.039 -99.200 -91.000 PHE 60 1.000 -3.265 -0.840 -2.077 -99.200 -91.000 TRP 61 1.040 1.926 -7.801 -4.424 -99.200 -91.000 TRP6 61 1.020 3.412 -8.283 -6.193 -99.200 -91.000 PHE 71 1.000 -6.558 3.722 -1.418 -99.200 -91.000 PHE 88 1.000 20.076 1.586 -1.586 -99.200 -91.000 HIS 95 0.900 5.991 -5.618 -2.153 -99.200 -91.000 HIS 110 0.900 -13.085 -1.102 8.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k50A2 MET 1 HA -0.01 -0.02 0.17 -0.75 4.52 3.91 2k50A2 MET 1 HB2 -0.00 -0.12 0.08 -0.04 2.15 2.06 2k50A2 MET 1 HB3 -0.00 -0.00 -0.10 -0.04 2.03 1.89 2k50A2 MET 1 HG2 -0.00 0.00 0.03 -0.04 2.63 2.62 2k50A2 MET 1 HG3 0.00 -0.01 0.00 -0.04 2.56 2.52 2k50A2 MET 1 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 2k50A2 LYS 2 H -0.00 0.08 0.03 -0.55 8.42 7.97 2k50A2 LYS 2 HA -0.01 -0.00 0.35 -0.75 4.32 3.91 2k50A2 LYS 2 HB2 -0.02 0.17 -0.01 -0.04 1.87 1.97 2k50A2 LYS 2 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.73 2k50A2 LYS 2 HG2 -0.01 -0.02 0.00 -0.04 1.46 1.39 2k50A2 LYS 2 HG3 -0.01 0.03 -0.16 -0.04 1.46 1.28 2k50A2 LYS 2 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2k50A2 LYS 2 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 2k50A2 LYS 2 HE2 -0.01 0.02 -0.10 -0.04 2.99 2.86 2k50A2 LYS 2 HE3 -0.01 0.05 -0.07 -0.04 2.99 2.92 2k50A2 PRO 3 HA -0.03 0.00 0.35 -0.51 4.44 4.26 2k50A2 PRO 3 HB2 0.02 0.06 0.06 -0.04 2.28 2.38 2k50A2 PRO 3 HB3 0.04 0.01 0.06 -0.04 2.02 2.09 2k50A2 PRO 3 HG2 0.02 0.04 0.06 -0.04 2.03 2.11 2k50A2 PRO 3 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 2k50A2 PRO 3 HD2 0.00 0.11 0.13 -0.04 3.68 3.89 2k50A2 PRO 3 HD3 0.00 0.04 0.13 -0.04 3.65 3.78 2k50A2 GLU 4 H -0.15 0.16 0.23 -0.55 8.60 8.30 2k50A2 GLU 4 HA -0.09 0.12 0.37 -0.75 4.29 3.95 2k50A2 GLU 4 HB2 -0.16 -0.01 0.11 -0.04 2.09 2.00 2k50A2 GLU 4 HB3 -0.14 0.09 0.18 -0.04 1.99 2.08 2k50A2 GLU 4 HG2 -0.44 -0.04 0.13 -0.04 2.34 1.95 2k50A2 GLU 4 HG3 -0.94 -0.01 -0.11 -0.04 2.34 1.24 2k50A2 HIS 5 H -0.22 0.01 -0.43 -0.55 8.41 7.23 2k50A2 HIS 5 HA 0.00 0.07 0.39 -0.75 4.63 4.34 2k50A2 HIS 5 HB2 0.00 0.00 0.14 -0.04 3.26 3.36 2k50A2 HIS 5 HB3 0.00 0.00 0.08 -0.04 3.20 3.24 2k50A2 HIS 5 HD2 0.00 0.00 0.02 -0.04 6.97 6.95 2k50A2 HIS 5 HE1 0.00 0.02 -0.02 -0.04 7.75 7.70 2k50A2 ARG 6 H 0.03 0.61 0.25 -0.55 8.46 8.79 2k50A2 ARG 6 HA 0.04 0.05 0.65 -0.75 4.34 4.32 2k50A2 ARG 6 HB2 0.01 0.06 0.02 -0.04 1.90 1.95 2k50A2 ARG 6 HB3 0.01 -0.07 -0.08 -0.04 1.80 1.63 2k50A2 ARG 6 HG2 0.03 -0.01 -0.03 -0.04 1.67 1.61 2k50A2 ARG 6 HG3 0.02 0.12 -0.59 -0.04 1.67 1.18 2k50A2 ARG 6 HD2 0.00 0.04 -0.09 -0.04 3.22 3.13 2k50A2 ARG 6 HD3 0.01 -0.08 -0.06 -0.04 3.22 3.05 2k50A2 MET 7 H 0.02 0.16 0.02 -0.55 8.47 8.12 2k50A2 MET 7 HA 0.02 0.18 0.66 -0.75 4.52 4.62 2k50A2 MET 7 HB2 0.01 -0.03 0.17 -0.04 2.15 2.26 2k50A2 MET 7 HB3 0.01 0.02 -0.01 -0.04 2.03 2.01 2k50A2 MET 7 HG2 0.03 -0.03 -0.04 -0.04 2.63 2.55 2k50A2 MET 7 HG3 0.02 -0.00 -0.03 -0.04 2.56 2.50 2k50A2 MET 7 HE3 0.04 -0.01 -0.08 -0.04 2.10 2.01 2k50A2 ASP 8 H 0.01 0.34 0.17 -0.55 8.40 8.37 2k50A2 ASP 8 HA 0.01 0.03 0.52 -0.75 4.63 4.43 2k50A2 ASP 8 HB2 0.01 0.13 0.11 -0.04 2.71 2.91 2k50A2 ASP 8 HB3 0.01 -0.01 0.18 -0.04 2.70 2.83 2k50A2 THR 9 H 0.00 0.17 0.23 -0.55 8.28 8.14 2k50A2 THR 9 HA 0.00 0.11 0.27 -0.75 4.39 4.02 2k50A2 THR 9 HB 0.00 0.13 0.14 -0.04 4.32 4.55 2k50A2 THR 9 HG23 0.00 -0.04 -0.02 -0.04 1.22 1.11 2k50A2 ILE 10 H -0.00 0.10 0.11 -0.55 8.25 7.91 2k50A2 ILE 10 HA 0.00 0.12 0.11 -0.75 4.18 3.66 2k50A2 ILE 10 HB -0.00 -0.09 -0.09 -0.04 1.89 1.67 2k50A2 ILE 10 HG12 -0.00 0.01 -0.09 -0.04 1.49 1.36 2k50A2 ILE 10 HG13 -0.00 -0.06 0.07 -0.04 1.21 1.17 2k50A2 ILE 10 HG23 -0.00 0.00 -0.50 -0.04 0.93 0.39 2k50A2 ILE 10 HD13 -0.01 0.02 -0.10 -0.04 0.88 0.75 2k50A2 SER 11 H -0.00 -0.08 -0.25 -0.55 8.46 7.58 2k50A2 SER 11 HA -0.00 0.16 0.44 -0.75 4.49 4.34 2k50A2 SER 11 HB2 -0.00 0.13 0.12 -0.04 3.95 4.16 2k50A2 SER 11 HB3 -0.00 -0.15 -0.01 -0.04 3.93 3.73 2k50A2 LYS 12 H 0.00 -0.06 -0.60 -0.55 8.42 7.20 2k50A2 LYS 12 HA 0.00 0.09 0.49 -0.75 4.32 4.15 2k50A2 LYS 12 HB2 0.00 0.07 0.02 -0.04 1.87 1.92 2k50A2 LYS 12 HB3 0.00 -0.04 -0.01 -0.04 1.79 1.70 2k50A2 LYS 12 HG2 0.00 -0.07 -0.07 -0.04 1.46 1.28 2k50A2 LYS 12 HG3 0.00 -0.05 0.01 -0.04 1.46 1.39 2k50A2 LYS 12 HD2 0.00 0.08 -0.04 -0.04 1.69 1.69 2k50A2 LYS 12 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.59 2k50A2 LYS 12 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 2k50A2 LYS 12 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2k50A2 LEU 13 H 0.01 0.42 -0.12 -0.55 8.37 8.13 2k50A2 LEU 13 HA 0.01 -0.02 0.22 -0.75 4.35 3.81 2k50A2 LEU 13 HB2 0.01 0.16 -0.09 -0.04 1.64 1.68 2k50A2 LEU 13 HB3 0.02 -0.11 0.03 -0.04 1.64 1.53 2k50A2 LEU 13 HG 0.01 0.08 -0.27 -0.04 1.64 1.42 2k50A2 LEU 13 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.74 2k50A2 LEU 13 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 2k50A2 GLU 14 H 0.01 0.00 -0.18 -0.55 8.60 7.88 2k50A2 GLU 14 HA 0.01 0.10 0.26 -0.75 4.29 3.91 2k50A2 GLU 14 HB2 0.01 -0.05 0.01 -0.04 2.09 2.02 2k50A2 GLU 14 HB3 0.01 -0.04 0.07 -0.04 1.99 1.98 2k50A2 GLU 14 HG2 0.01 0.15 -0.15 -0.04 2.34 2.30 2k50A2 GLU 14 HG3 0.01 0.00 -0.00 -0.04 2.34 2.31 2k50A2 GLU 15 H 0.02 0.13 0.22 -0.55 8.60 8.42 2k50A2 GLU 15 HA 0.02 0.02 0.26 -0.75 4.29 3.84 2k50A2 GLU 15 HB2 0.03 0.10 -0.07 -0.04 2.09 2.10 2k50A2 GLU 15 HB3 0.03 -0.02 0.09 -0.04 1.99 2.05 2k50A2 GLU 15 HG2 0.02 -0.05 0.11 -0.04 2.34 2.38 2k50A2 GLU 15 HG3 0.02 0.01 -0.02 -0.04 2.34 2.30 2k50A2 GLY 16 H 0.02 0.72 0.33 -0.55 8.43 8.95 2k50A2 GLY 16 HA2 0.00 -0.03 0.37 -0.51 4.01 3.84 2k50A2 GLY 16 HA3 0.00 0.10 0.69 -0.51 4.01 4.30 2k50A2 ALA 17 H 0.01 0.30 -0.06 -0.55 8.40 8.11 2k50A2 ALA 17 HA 0.00 0.12 0.71 -0.75 4.34 4.41 2k50A2 ALA 17 HB3 0.01 0.00 0.01 -0.04 1.41 1.39 2k50A2 GLU 18 H -0.00 0.19 0.17 -0.55 8.60 8.41 2k50A2 GLU 18 HA 0.01 0.33 1.10 -0.75 4.29 4.98 2k50A2 GLU 18 HB2 -0.00 0.00 -0.01 -0.04 2.09 2.04 2k50A2 GLU 18 HB3 -0.00 -0.01 0.19 -0.04 1.99 2.13 2k50A2 GLU 18 HG2 0.00 -0.05 -0.20 -0.04 2.34 2.05 2k50A2 GLU 18 HG3 0.01 0.03 -0.22 -0.04 2.34 2.11 2k50A2 THR 19 H 0.01 0.56 0.28 -0.55 8.28 8.58 2k50A2 THR 19 HA 0.00 0.17 0.83 -0.75 4.39 4.64 2k50A2 THR 19 HB 0.00 0.04 -0.14 -0.04 4.32 4.18 2k50A2 THR 19 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.02 2k50A2 PRO 20 HA 0.00 0.07 0.82 -0.51 4.44 4.82 2k50A2 PRO 20 HB2 0.01 0.10 -0.02 -0.04 2.28 2.33 2k50A2 PRO 20 HB3 0.02 -0.16 0.24 -0.04 2.02 2.07 2k50A2 PRO 20 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 2k50A2 PRO 20 HG3 0.03 0.05 0.09 -0.04 2.03 2.15 2k50A2 PRO 20 HD2 0.01 0.19 0.32 -0.04 3.68 4.16 2k50A2 PRO 20 HD3 0.01 0.11 0.20 -0.04 3.65 3.93 2k50A2 VAL 21 H -0.01 0.63 0.31 -0.55 8.24 8.63 2k50A2 VAL 21 HA -0.00 0.20 0.84 -0.75 4.13 4.41 2k50A2 VAL 21 HB -0.01 -0.03 -0.03 -0.04 2.12 2.01 2k50A2 VAL 21 HG13 0.00 0.04 -0.28 -0.04 0.97 0.70 2k50A2 VAL 21 HG23 -0.02 -0.02 -0.14 -0.04 0.95 0.73 2k50A2 THR 22 H -0.01 0.23 0.13 -0.55 8.28 8.08 2k50A2 THR 22 HA -0.03 0.28 0.90 -0.75 4.39 4.78 2k50A2 THR 22 HB -0.01 -0.06 -0.01 -0.04 4.32 4.20 2k50A2 THR 22 HG23 -0.02 0.01 -0.17 -0.04 1.22 1.01 2k50A2 GLY 23 H -0.04 0.66 0.29 -0.55 8.43 8.79 2k50A2 GLY 23 HA2 -0.02 0.09 0.42 -0.51 4.01 3.99 2k50A2 GLY 23 HA3 -0.02 0.01 0.14 -0.51 4.01 3.62 2k50A2 ARG 24 H -0.02 0.63 0.24 -0.55 8.46 8.76 2k50A2 ARG 24 HA -0.02 0.09 0.77 -0.75 4.34 4.43 2k50A2 ARG 24 HB2 -0.01 0.01 0.28 -0.04 1.90 2.13 2k50A2 ARG 24 HB3 -0.01 0.11 0.03 -0.04 1.80 1.89 2k50A2 ARG 24 HG2 -0.01 0.00 0.01 -0.04 1.67 1.63 2k50A2 ARG 24 HG3 -0.01 -0.08 0.14 -0.04 1.67 1.68 2k50A2 ARG 24 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 2k50A2 ARG 24 HD3 -0.00 0.03 0.00 -0.04 3.22 3.21 2k50A2 VAL 25 H -0.03 0.61 0.41 -0.55 8.24 8.68 2k50A2 VAL 25 HA -0.02 -0.03 0.28 -0.75 4.13 3.61 2k50A2 VAL 25 HB 0.04 -0.08 0.22 -0.04 2.12 2.26 2k50A2 VAL 25 HG13 0.11 0.01 -0.32 -0.04 0.97 0.73 2k50A2 VAL 25 HG23 -0.13 -0.00 -0.11 -0.04 0.95 0.67 2k50A2 MET 26 H 0.00 0.48 0.54 -0.55 8.47 8.95 2k50A2 MET 26 HA 0.01 0.15 0.76 -0.75 4.52 4.69 2k50A2 MET 26 HB2 -0.00 0.00 0.08 -0.04 2.15 2.19 2k50A2 MET 26 HB3 0.00 0.03 0.15 -0.04 2.03 2.17 2k50A2 MET 26 HG2 0.00 -0.02 -0.20 -0.04 2.63 2.37 2k50A2 MET 26 HG3 0.00 0.01 0.03 -0.04 2.56 2.56 2k50A2 MET 26 HE3 -0.00 -0.01 -0.09 -0.04 2.10 1.96 2k50A2 LYS 27 H 0.01 0.49 0.32 -0.55 8.42 8.68 2k50A2 LYS 27 HA 0.00 0.20 0.89 -0.75 4.32 4.66 2k50A2 LYS 27 HB2 0.00 -0.08 0.11 -0.04 1.87 1.86 2k50A2 LYS 27 HB3 -0.00 0.03 -0.01 -0.04 1.79 1.76 2k50A2 LYS 27 HG2 0.00 -0.05 -0.27 -0.04 1.46 1.10 2k50A2 LYS 27 HG3 -0.00 -0.01 -0.05 -0.04 1.46 1.36 2k50A2 LYS 27 HD2 -0.00 -0.03 0.07 -0.04 1.69 1.68 2k50A2 LYS 27 HD3 -0.00 0.33 -0.04 -0.04 1.68 1.92 2k50A2 LYS 27 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.89 2k50A2 LYS 27 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 2k50A2 ILE 28 H -0.00 0.24 0.10 -0.55 8.25 8.04 2k50A2 ILE 28 HA -0.00 0.13 0.95 -0.75 4.18 4.50 2k50A2 ILE 28 HB -0.03 -0.02 0.11 -0.04 1.89 1.91 2k50A2 ILE 28 HG12 0.13 0.03 -0.15 -0.04 1.49 1.46 2k50A2 ILE 28 HG13 0.06 -0.10 -0.47 -0.04 1.21 0.66 2k50A2 ILE 28 HG23 -0.11 0.01 -0.22 -0.04 0.93 0.56 2k50A2 ILE 28 HD13 0.03 0.00 -0.25 -0.04 0.88 0.61 2k50A2 SER 29 H -0.03 0.66 0.24 -0.55 8.46 8.78 2k50A2 SER 29 HA -0.03 0.08 0.85 -0.75 4.49 4.64 2k50A2 SER 29 HB2 -0.03 -0.10 0.28 -0.04 3.95 4.06 2k50A2 SER 29 HB3 -0.03 0.05 0.09 -0.04 3.93 4.00 2k50A2 SER 30 H -0.04 0.10 0.15 -0.55 8.46 8.13 2k50A2 SER 30 HA -0.07 0.07 0.30 -0.75 4.49 4.04 2k50A2 SER 30 HB2 -0.03 -0.03 0.06 -0.04 3.95 3.91 2k50A2 SER 30 HB3 -0.04 0.06 0.05 -0.04 3.93 3.96 2k50A2 PRO 31 HA -0.03 -0.00 0.17 -0.51 4.44 4.06 2k50A2 PRO 31 HB2 -0.02 0.01 -0.08 -0.04 2.28 2.14 2k50A2 PRO 31 HB3 -0.02 -0.01 -0.03 -0.04 2.02 1.92 2k50A2 PRO 31 HG2 -0.04 0.03 0.07 -0.04 2.03 2.05 2k50A2 PRO 31 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 2k50A2 PRO 31 HD2 -0.06 0.07 0.18 -0.04 3.68 3.83 2k50A2 PRO 31 HD3 -0.08 0.14 0.13 -0.04 3.65 3.80 2k50A2 ARG 32 H -0.02 0.59 0.27 -0.55 8.46 8.75 2k50A2 ARG 32 HA 0.01 0.08 0.76 -0.75 4.34 4.44 2k50A2 ARG 32 HB2 -0.00 0.01 0.14 -0.04 1.90 2.01 2k50A2 ARG 32 HB3 0.01 0.14 0.30 -0.04 1.80 2.20 2k50A2 ARG 32 HG2 0.10 0.02 -0.25 -0.04 1.67 1.50 2k50A2 ARG 32 HG3 0.03 -0.00 0.02 -0.04 1.67 1.68 2k50A2 ARG 32 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2k50A2 ARG 32 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.09 2k50A2 THR 33 H 0.02 0.16 0.21 -0.55 8.28 8.12 2k50A2 THR 33 HA -0.08 0.15 0.69 -0.75 4.39 4.40 2k50A2 THR 33 HB -0.01 -0.05 0.08 -0.04 4.32 4.31 2k50A2 THR 33 HG23 -0.08 0.02 -0.05 -0.04 1.22 1.06 2k50A2 PHE 34 H -0.40 0.77 0.30 -0.55 8.34 8.45 2k50A2 PHE 34 HA 0.04 0.10 0.65 -0.75 4.62 4.65 2k50A2 PHE 34 HB2 0.06 -0.01 0.00 -0.04 3.15 3.16 2k50A2 PHE 34 HB3 0.05 0.05 -0.17 -0.04 3.06 2.95 2k50A2 PHE 34 HD2 0.08 0.12 -0.45 -0.04 7.28 6.98 2k50A2 PHE 34 HE2 0.18 -0.02 -0.30 -0.04 7.38 7.20 2k50A2 PHE 34 HZ 0.48 -0.05 -0.06 -0.04 7.32 7.65 2k50A2 THR 35 H 0.21 0.10 0.11 -0.55 8.28 8.16 2k50A2 THR 35 HA 0.03 0.22 0.77 -0.75 4.39 4.66 2k50A2 THR 35 HB 0.10 -0.05 0.21 -0.04 4.32 4.53 2k50A2 THR 35 HG23 0.05 0.02 -0.05 -0.04 1.22 1.20 2k50A2 THR 36 H 0.02 0.37 0.17 -0.55 8.28 8.28 2k50A2 THR 36 HA 0.27 0.10 0.57 -0.75 4.39 4.57 2k50A2 THR 36 HB 0.20 -0.04 -0.02 -0.04 4.32 4.42 2k50A2 THR 36 HG23 -0.01 0.09 -0.26 -0.04 1.22 1.00 2k50A2 ARG 37 H 0.09 0.04 0.10 -0.55 8.46 8.13 2k50A2 ARG 37 HA 0.04 0.07 0.45 -0.75 4.34 4.15 2k50A2 ARG 37 HB2 0.03 -0.00 0.12 -0.04 1.90 2.01 2k50A2 ARG 37 HB3 0.03 -0.00 0.03 -0.04 1.80 1.81 2k50A2 ARG 37 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 2k50A2 ARG 37 HG3 0.02 0.08 0.02 -0.04 1.67 1.74 2k50A2 ARG 37 HD2 0.02 -0.00 0.10 -0.04 3.22 3.31 2k50A2 ARG 37 HD3 0.01 0.01 0.04 -0.04 3.22 3.25 2k50A2 LYS 38 H 0.02 0.08 0.14 -0.55 8.42 8.11 2k50A2 LYS 38 HA 0.01 0.03 0.35 -0.75 4.32 3.96 2k50A2 LYS 38 HB2 0.01 0.02 0.15 -0.04 1.87 2.01 2k50A2 LYS 38 HB3 0.01 -0.02 0.16 -0.04 1.79 1.89 2k50A2 LYS 38 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.42 2k50A2 LYS 38 HG3 0.01 0.03 -0.24 -0.04 1.46 1.22 2k50A2 LYS 38 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 2k50A2 LYS 38 HD3 0.01 0.00 0.03 -0.04 1.68 1.67 2k50A2 LYS 38 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2k50A2 LYS 38 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 2k50A2 GLY 39 H 0.01 0.17 0.10 -0.55 8.43 8.16 2k50A2 GLY 39 HA2 0.00 -0.02 0.32 -0.51 4.01 3.80 2k50A2 GLY 39 HA3 0.01 0.18 0.87 -0.51 4.01 4.55 2k50A2 ARG 40 H 0.00 0.38 0.00 -0.55 8.46 8.29 2k50A2 ARG 40 HA -0.01 0.19 0.85 -0.75 4.34 4.62 2k50A2 ARG 40 HB2 0.01 0.05 0.03 -0.04 1.90 1.94 2k50A2 ARG 40 HB3 -0.01 -0.16 0.06 -0.04 1.80 1.66 2k50A2 ARG 40 HG2 0.01 0.04 -0.01 -0.04 1.67 1.66 2k50A2 ARG 40 HG3 0.01 0.02 -0.17 -0.04 1.67 1.48 2k50A2 ARG 40 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 2k50A2 ARG 40 HD3 0.02 -0.09 -0.01 -0.04 3.22 3.11 2k50A2 GLU 41 H -0.03 0.11 0.15 -0.55 8.60 8.28 2k50A2 GLU 41 HA -0.05 0.12 0.53 -0.75 4.29 4.13 2k50A2 GLU 41 HB2 -0.07 0.08 0.00 -0.04 2.09 2.06 2k50A2 GLU 41 HB3 -0.04 0.03 0.11 -0.04 1.99 2.05 2k50A2 GLU 41 HG2 -0.04 -0.09 0.17 -0.04 2.34 2.34 2k50A2 GLU 41 HG3 -0.07 -0.04 -0.03 -0.04 2.34 2.15 2k50A2 GLY 42 H -0.12 -0.05 -0.03 -0.55 8.43 7.69 2k50A2 GLY 42 HA2 -0.33 -0.12 0.40 -0.51 4.01 3.44 2k50A2 GLY 42 HA3 -0.68 0.29 0.67 -0.51 4.01 3.78 2k50A2 LYS 43 H -0.14 0.05 0.26 -0.55 8.42 8.03 2k50A2 LYS 43 HA -0.13 0.37 0.80 -0.75 4.32 4.61 2k50A2 LYS 43 HB2 -0.01 -0.13 -0.06 -0.04 1.87 1.63 2k50A2 LYS 43 HB3 -0.00 0.02 -0.17 -0.04 1.79 1.60 2k50A2 LYS 43 HG2 -0.07 0.07 -0.26 -0.04 1.46 1.16 2k50A2 LYS 43 HG3 -0.13 -0.03 -0.65 -0.04 1.46 0.61 2k50A2 LYS 43 HD2 -0.03 -0.07 -0.12 -0.04 1.69 1.43 2k50A2 LYS 43 HD3 -0.02 0.01 -0.15 -0.04 1.68 1.47 2k50A2 LYS 43 HE2 -0.03 0.08 -0.11 -0.04 2.99 2.89 2k50A2 LYS 43 HE3 -0.05 0.00 -0.12 -0.04 2.99 2.78 2k50A2 LEU 44 H 0.08 0.73 0.25 -0.55 8.37 8.89 2k50A2 LEU 44 HA -0.14 0.19 0.53 -0.75 4.35 4.17 2k50A2 LEU 44 HB2 -0.84 -0.01 -0.08 -0.04 1.64 0.67 2k50A2 LEU 44 HB3 -0.60 -0.00 -0.08 -0.04 1.64 0.91 2k50A2 LEU 44 HG 0.09 0.14 0.03 -0.04 1.64 1.87 2k50A2 LEU 44 HD13 -0.18 -0.01 -0.19 -0.04 0.93 0.51 2k50A2 LEU 44 HD23 -0.28 -0.01 -0.13 -0.04 0.89 0.44 2k50A2 ALA 45 H -0.11 0.49 0.15 -0.55 8.40 8.39 2k50A2 ALA 45 HA -0.06 0.21 0.90 -0.75 4.34 4.64 2k50A2 ALA 45 HB3 -0.04 0.04 -0.03 -0.04 1.41 1.35 2k50A2 ASN 46 H -0.05 0.29 0.10 -0.55 8.53 8.33 2k50A2 ASN 46 HA -0.03 0.21 0.82 -0.75 4.76 5.01 2k50A2 ASN 46 HB2 -0.03 -0.02 0.14 -0.04 2.88 2.93 2k50A2 ASN 46 HB3 -0.03 0.00 -0.07 -0.04 2.79 2.65 2k50A2 ASN 46 HD21 -0.05 0.02 -0.03 -0.04 7.03 6.93 2k50A2 ASN 46 HD22 -0.07 0.03 -0.14 -0.04 7.74 7.52 2k50A2 VAL 47 H 0.09 0.76 0.24 -0.55 8.24 8.78 2k50A2 VAL 47 HA 0.02 0.16 1.09 -0.75 4.13 4.65 2k50A2 VAL 47 HB 0.24 -0.02 0.17 -0.04 2.12 2.46 2k50A2 VAL 47 HG13 0.07 -0.00 -0.19 -0.04 0.97 0.81 2k50A2 VAL 47 HG23 -0.17 -0.00 -0.14 -0.04 0.95 0.60 2k50A2 ILE 48 H 0.02 0.62 0.24 -0.55 8.25 8.58 2k50A2 ILE 48 HA 0.01 0.33 0.85 -0.75 4.18 4.62 2k50A2 ILE 48 HB 0.00 -0.12 0.25 -0.04 1.89 1.98 2k50A2 ILE 48 HG12 0.00 0.00 -0.12 -0.04 1.49 1.33 2k50A2 ILE 48 HG13 -0.00 0.02 -0.06 -0.04 1.21 1.13 2k50A2 ILE 48 HG23 0.00 0.00 -0.15 -0.04 0.93 0.74 2k50A2 ILE 48 HD13 0.00 0.01 -0.19 -0.04 0.88 0.66 2k50A2 ILE 49 H 0.00 0.60 0.37 -0.55 8.25 8.67 2k50A2 ILE 49 HA -0.01 0.17 0.77 -0.75 4.18 4.36 2k50A2 ILE 49 HB -0.03 -0.14 -0.38 -0.04 1.89 1.30 2k50A2 ILE 49 HG12 -0.00 0.14 0.06 -0.04 1.49 1.64 2k50A2 ILE 49 HG13 -0.01 -0.05 -0.11 -0.04 1.21 0.99 2k50A2 ILE 49 HG23 -0.06 0.01 -0.29 -0.04 0.93 0.55 2k50A2 ILE 49 HD13 -0.02 -0.01 -0.28 -0.04 0.88 0.53 2k50A2 ALA 50 H -0.01 0.73 0.29 -0.55 8.40 8.87 2k50A2 ALA 50 HA -0.01 0.12 1.01 -0.75 4.34 4.71 2k50A2 ALA 50 HB3 -0.00 0.03 0.00 -0.04 1.41 1.40 2k50A2 ASP 51 H -0.01 0.68 0.31 -0.55 8.40 8.83 2k50A2 ASP 51 HA -0.01 0.18 0.87 -0.75 4.63 4.92 2k50A2 ASP 51 HB2 -0.01 0.11 0.11 -0.04 2.71 2.89 2k50A2 ASP 51 HB3 -0.00 0.10 0.18 -0.04 2.70 2.93 2k50A2 ASP 52 H -0.00 0.18 0.17 -0.55 8.40 8.20 2k50A2 ASP 52 HA -0.00 0.14 0.40 -0.75 4.63 4.41 2k50A2 ASP 52 HB2 -0.00 -0.02 0.09 -0.04 2.71 2.73 2k50A2 ASP 52 HB3 -0.00 0.06 0.11 -0.04 2.70 2.83 2k50A2 THR 53 H -0.00 -0.05 -0.35 -0.55 8.28 7.32 2k50A2 THR 53 HA -0.00 0.24 0.69 -0.75 4.39 4.55 2k50A2 THR 53 HB -0.00 0.07 0.14 -0.04 4.32 4.48 2k50A2 THR 53 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.16 2k50A2 GLY 54 H -0.01 0.30 -0.26 -0.55 8.43 7.92 2k50A2 GLY 54 HA2 -0.01 0.05 0.28 -0.51 4.01 3.83 2k50A2 GLY 54 HA3 -0.01 0.23 0.58 -0.51 4.01 4.31 2k50A2 GLU 55 H -0.01 0.17 0.15 -0.55 8.60 8.37 2k50A2 GLU 55 HA -0.00 0.15 1.09 -0.75 4.29 4.77 2k50A2 GLU 55 HB2 -0.00 -0.00 -0.01 -0.04 2.09 2.03 2k50A2 GLU 55 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.98 2k50A2 GLU 55 HG2 -0.00 0.03 -0.08 -0.04 2.34 2.25 2k50A2 GLU 55 HG3 -0.01 -0.06 -0.14 -0.04 2.34 2.09 2k50A2 LEU 56 H -0.00 0.70 0.35 -0.55 8.37 8.88 2k50A2 LEU 56 HA 0.01 0.21 0.80 -0.75 4.35 4.61 2k50A2 LEU 56 HB2 0.00 0.04 -0.25 -0.04 1.64 1.39 2k50A2 LEU 56 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.53 2k50A2 LEU 56 HG 0.01 -0.03 -0.50 -0.04 1.64 1.07 2k50A2 LEU 56 HD13 0.02 0.03 -0.41 -0.04 0.93 0.54 2k50A2 LEU 56 HD23 0.00 -0.00 -0.22 -0.04 0.89 0.63 2k50A2 ARG 57 H 0.01 0.67 0.17 -0.55 8.46 8.76 2k50A2 ARG 57 HA 0.01 0.14 0.77 -0.75 4.34 4.51 2k50A2 ARG 57 HB2 0.00 0.05 0.00 -0.04 1.90 1.91 2k50A2 ARG 57 HB3 0.00 -0.01 0.24 -0.04 1.80 1.99 2k50A2 ARG 57 HG2 -0.06 -0.04 -0.34 -0.04 1.67 1.19 2k50A2 ARG 57 HG3 -0.02 -0.02 -0.14 -0.04 1.67 1.45 2k50A2 ARG 57 HD2 -0.01 -0.05 -0.09 -0.04 3.22 3.03 2k50A2 ARG 57 HD3 -0.04 -0.01 -0.12 -0.04 3.22 3.00 2k50A2 ALA 58 H 0.04 0.81 0.25 -0.55 8.40 8.95 2k50A2 ALA 58 HA -0.02 0.14 0.78 -0.75 4.34 4.49 2k50A2 ALA 58 HB3 0.14 -0.00 0.07 -0.04 1.41 1.57 2k50A2 VAL 59 H -0.16 0.73 0.33 -0.55 8.24 8.58 2k50A2 VAL 59 HA -0.15 0.39 0.81 -0.75 4.13 4.42 2k50A2 VAL 59 HB -0.74 -0.09 0.18 -0.04 2.12 1.43 2k50A2 VAL 59 HG13 -0.94 -0.02 -0.19 -0.04 0.97 -0.21 2k50A2 VAL 59 HG23 -0.52 0.03 -0.15 -0.04 0.95 0.27 2k50A2 PHE 60 H 0.21 0.71 0.29 -0.55 8.34 9.00 2k50A2 PHE 60 HA 0.03 0.08 0.76 -0.75 4.62 4.73 2k50A2 PHE 60 HB2 -0.02 -0.03 0.10 -0.04 3.15 3.16 2k50A2 PHE 60 HB3 0.03 0.03 -0.23 -0.04 3.06 2.85 2k50A2 PHE 60 HD2 0.04 0.20 -0.16 -0.04 7.28 7.32 2k50A2 PHE 60 HE2 0.13 -0.01 -0.15 -0.04 7.38 7.32 2k50A2 PHE 60 HZ 0.01 -0.03 -0.18 -0.04 7.32 7.09 2k50A2 TRP 61 H 0.25 0.21 0.13 -0.55 7.97 8.02 2k50A2 TRP 61 HA 0.15 0.25 0.67 -0.75 4.62 4.93 2k50A2 TRP 61 HB2 0.07 -0.00 0.09 -0.04 3.23 3.36 2k50A2 TRP 61 HB3 0.12 -0.05 0.19 -0.04 3.23 3.45 2k50A2 TRP 61 HD1 0.05 0.11 0.14 -0.04 7.22 7.48 2k50A2 TRP 61 HE1 0.44 -0.02 0.05 -0.04 10.20 10.62 2k50A2 TRP 61 HE3 0.32 0.00 0.10 -0.04 7.59 7.97 2k50A2 TRP 61 HZ2 0.29 0.01 -0.03 -0.04 7.44 7.68 2k50A2 TRP 61 HZ3 -0.11 0.00 -0.08 -0.04 7.13 6.91 2k50A2 TRP 61 HH2 -0.06 0.02 -0.05 -0.04 7.19 7.06 2k50A2 THR 62 H 0.42 0.49 0.32 -0.55 8.28 8.96 2k50A2 THR 62 HA 0.10 0.06 0.30 -0.75 4.39 4.11 2k50A2 THR 62 HB 0.05 -0.22 0.28 -0.04 4.32 4.40 2k50A2 THR 62 HG23 0.15 0.03 0.09 -0.04 1.22 1.45 2k50A2 GLU 63 H 0.21 0.04 -0.44 -0.55 8.60 7.86 2k50A2 GLU 63 HA 0.08 0.11 0.46 -0.75 4.29 4.19 2k50A2 GLU 63 HB2 0.12 -0.02 -0.03 -0.04 2.09 2.11 2k50A2 GLU 63 HB3 0.07 0.12 0.10 -0.04 1.99 2.24 2k50A2 GLU 63 HG2 0.09 -0.10 0.03 -0.04 2.34 2.33 2k50A2 GLU 63 HG3 0.04 0.03 0.05 -0.04 2.34 2.42 2k50A2 ASN 64 H 0.20 0.45 -0.22 -0.55 8.53 8.42 2k50A2 ASN 64 HA 0.15 0.24 0.62 -0.75 4.76 5.02 2k50A2 ASN 64 HB2 0.20 -0.09 -0.01 -0.04 2.88 2.94 2k50A2 ASN 64 HB3 0.17 0.00 0.07 -0.04 2.79 2.99 2k50A2 ASN 64 HD21 0.05 0.08 -0.00 -0.04 7.03 7.11 2k50A2 ASN 64 HD22 0.04 0.44 -0.01 -0.04 7.74 8.17 2k50A2 ILE 65 H 0.14 0.31 -0.46 -0.55 8.25 7.70 2k50A2 ILE 65 HA 0.09 0.04 0.27 -0.75 4.18 3.82 2k50A2 ILE 65 HB 0.05 0.09 0.02 -0.04 1.89 2.00 2k50A2 ILE 65 HG12 0.11 0.04 -0.16 -0.04 1.49 1.44 2k50A2 ILE 65 HG13 0.04 -0.04 -0.07 -0.04 1.21 1.10 2k50A2 ILE 65 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.77 2k50A2 ILE 65 HD13 0.05 -0.02 -0.24 -0.04 0.88 0.63 2k50A2 LYS 66 H 0.07 0.22 -0.34 -0.55 8.42 7.81 2k50A2 LYS 66 HA 0.01 0.05 0.33 -0.75 4.32 3.95 2k50A2 LYS 66 HB2 0.03 0.01 0.03 -0.04 1.87 1.90 2k50A2 LYS 66 HB3 0.03 0.00 0.07 -0.04 1.79 1.86 2k50A2 LYS 66 HG2 0.08 0.13 0.01 -0.04 1.46 1.64 2k50A2 LYS 66 HG3 0.08 0.01 -0.15 -0.04 1.46 1.36 2k50A2 LYS 66 HD2 0.05 -0.04 -0.03 -0.04 1.69 1.63 2k50A2 LYS 66 HD3 0.04 -0.03 0.03 -0.04 1.68 1.68 2k50A2 LYS 66 HE2 0.07 -0.01 0.01 -0.04 2.99 3.02 2k50A2 LYS 66 HE3 0.05 -0.05 0.02 -0.04 2.99 2.97 2k50A2 LEU 67 H 0.14 0.46 -0.58 -0.55 8.37 7.85 2k50A2 LEU 67 HA 0.11 0.07 0.43 -0.75 4.35 4.20 2k50A2 LEU 67 HB2 0.53 0.16 0.05 -0.04 1.64 2.34 2k50A2 LEU 67 HB3 0.43 -0.10 0.04 -0.04 1.64 1.97 2k50A2 LEU 67 HG 0.18 -0.00 0.05 -0.04 1.64 1.84 2k50A2 LEU 67 HD13 0.16 0.06 0.01 -0.04 0.93 1.12 2k50A2 LEU 67 HD23 0.12 -0.01 0.02 -0.04 0.89 0.98 2k50A2 LEU 68 H -0.08 0.48 -0.26 -0.55 8.37 7.97 2k50A2 LEU 68 HA -0.85 -0.00 0.25 -0.75 4.35 2.99 2k50A2 LEU 68 HB2 -0.21 0.12 0.07 -0.04 1.64 1.58 2k50A2 LEU 68 HB3 -0.37 -0.02 0.01 -0.04 1.64 1.21 2k50A2 LEU 68 HG -0.19 0.04 0.08 -0.04 1.64 1.53 2k50A2 LEU 68 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.72 2k50A2 LEU 68 HD23 -0.73 -0.02 -0.09 -0.04 0.89 -0.00 2k50A2 LYS 69 H -0.16 0.24 -0.43 -0.55 8.42 7.51 2k50A2 LYS 69 HA -0.20 0.11 0.45 -0.75 4.32 3.93 2k50A2 LYS 69 HB2 -0.08 -0.02 0.08 -0.04 1.87 1.82 2k50A2 LYS 69 HB3 -0.09 -0.05 0.02 -0.04 1.79 1.63 2k50A2 LYS 69 HG2 -0.06 0.25 0.05 -0.04 1.46 1.66 2k50A2 LYS 69 HG3 -0.04 0.00 -0.18 -0.04 1.46 1.20 2k50A2 LYS 69 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.57 2k50A2 LYS 69 HD3 -0.04 -0.06 0.00 -0.04 1.68 1.55 2k50A2 LYS 69 HE2 -0.01 -0.07 0.01 -0.04 2.99 2.88 2k50A2 LYS 69 HE3 -0.01 0.05 0.08 -0.04 2.99 3.08 2k50A2 LYS 70 H -0.17 0.37 -0.43 -0.55 8.42 7.64 2k50A2 LYS 70 HA -0.01 0.07 0.57 -0.75 4.32 4.19 2k50A2 LYS 70 HB2 0.18 0.15 0.14 -0.04 1.87 2.30 2k50A2 LYS 70 HB3 0.11 -0.09 0.00 -0.04 1.79 1.77 2k50A2 LYS 70 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 2k50A2 LYS 70 HG3 0.03 0.03 0.05 -0.04 1.46 1.54 2k50A2 LYS 70 HD2 0.06 -0.02 0.04 -0.04 1.69 1.73 2k50A2 LYS 70 HD3 0.13 -0.04 0.10 -0.04 1.68 1.82 2k50A2 LYS 70 HE2 0.00 0.20 0.15 -0.04 2.99 3.30 2k50A2 LYS 70 HE3 0.07 -0.09 -0.02 -0.04 2.99 2.91 2k50A2 PHE 71 H -0.46 0.23 -0.12 -0.55 8.34 7.44 2k50A2 PHE 71 HA -0.03 0.17 0.84 -0.75 4.62 4.85 2k50A2 PHE 71 HB2 -0.03 -0.04 -0.04 -0.04 3.15 3.00 2k50A2 PHE 71 HB3 -0.02 -0.04 -0.15 -0.04 3.06 2.81 2k50A2 PHE 71 HD2 -0.03 -0.00 -0.25 -0.04 7.28 6.96 2k50A2 PHE 71 HE2 -0.08 -0.03 -0.21 -0.04 7.38 7.03 2k50A2 PHE 71 HZ -0.75 -0.03 -0.16 -0.04 7.32 6.34 2k50A2 ARG 72 H 0.13 0.10 0.13 -0.55 8.46 8.26 2k50A2 ARG 72 HA -0.06 0.26 0.86 -0.75 4.34 4.65 2k50A2 ARG 72 HB2 0.02 -0.03 -0.05 -0.04 1.90 1.80 2k50A2 ARG 72 HB3 -0.01 0.01 0.02 -0.04 1.80 1.77 2k50A2 ARG 72 HG2 -0.05 0.09 -0.19 -0.04 1.67 1.48 2k50A2 ARG 72 HG3 -0.01 -0.02 -0.27 -0.04 1.67 1.33 2k50A2 ARG 72 HD2 -0.00 -0.03 -0.06 -0.04 3.22 3.10 2k50A2 ARG 72 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.10 2k50A2 GLU 73 H -0.01 0.17 0.06 -0.55 8.60 8.28 2k50A2 GLU 73 HA 0.06 -0.00 0.22 -0.75 4.29 3.81 2k50A2 GLU 73 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.11 2k50A2 GLU 73 HB3 -0.00 0.01 0.20 -0.04 1.99 2.16 2k50A2 GLU 73 HG2 0.01 0.19 -0.17 -0.04 2.34 2.32 2k50A2 GLU 73 HG3 0.02 -0.16 -0.33 -0.04 2.34 1.82 2k50A2 GLY 74 H 0.05 0.13 0.40 -0.55 8.43 8.46 2k50A2 GLY 74 HA2 0.01 0.11 0.42 -0.51 4.01 4.05 2k50A2 GLY 74 HA3 0.02 0.06 0.67 -0.51 4.01 4.25 2k50A2 ASP 75 H 0.06 0.40 0.24 -0.55 8.40 8.55 2k50A2 ASP 75 HA 0.02 0.16 0.67 -0.75 4.63 4.73 2k50A2 ASP 75 HB2 0.08 -0.03 0.14 -0.04 2.71 2.86 2k50A2 ASP 75 HB3 0.03 -0.02 0.23 -0.04 2.70 2.90 2k50A2 VAL 76 H -0.00 0.26 0.24 -0.55 8.24 8.19 2k50A2 VAL 76 HA -0.04 0.12 1.12 -0.75 4.13 4.58 2k50A2 VAL 76 HB -0.01 0.03 0.12 -0.04 2.12 2.22 2k50A2 VAL 76 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.65 2k50A2 VAL 76 HG23 -0.01 0.00 -0.10 -0.04 0.95 0.80 2k50A2 ILE 77 H -0.10 0.54 0.32 -0.55 8.25 8.46 2k50A2 ILE 77 HA -0.09 0.21 0.95 -0.75 4.18 4.49 2k50A2 ILE 77 HB -0.26 0.00 -0.16 -0.04 1.89 1.43 2k50A2 ILE 77 HG12 -0.26 0.02 0.01 -0.04 1.49 1.23 2k50A2 ILE 77 HG13 -0.18 -0.05 -0.17 -0.04 1.21 0.77 2k50A2 ILE 77 HG23 -0.54 0.00 -0.28 -0.04 0.93 0.07 2k50A2 ILE 77 HD13 -0.69 0.01 -0.18 -0.04 0.88 -0.02 2k50A2 ARG 78 H -0.06 0.69 0.28 -0.55 8.46 8.82 2k50A2 ARG 78 HA -0.03 0.21 1.12 -0.75 4.34 4.88 2k50A2 ARG 78 HB2 -0.01 -0.05 0.02 -0.04 1.90 1.82 2k50A2 ARG 78 HB3 -0.00 0.04 0.21 -0.04 1.80 2.00 2k50A2 ARG 78 HG2 0.01 -0.02 -0.33 -0.04 1.67 1.28 2k50A2 ARG 78 HG3 0.00 0.05 -0.12 -0.04 1.67 1.57 2k50A2 ARG 78 HD2 0.04 -0.01 -0.07 -0.04 3.22 3.14 2k50A2 ARG 78 HD3 0.03 -0.01 -0.12 -0.04 3.22 3.07 2k50A2 ILE 79 H -0.03 0.54 0.19 -0.55 8.25 8.39 2k50A2 ILE 79 HA -0.02 0.21 0.94 -0.75 4.18 4.56 2k50A2 ILE 79 HB -0.05 -0.08 0.01 -0.04 1.89 1.73 2k50A2 ILE 79 HG12 -0.03 0.02 -0.20 -0.04 1.49 1.24 2k50A2 ILE 79 HG13 -0.06 -0.04 -0.22 -0.04 1.21 0.85 2k50A2 ILE 79 HG23 -0.11 0.03 -0.26 -0.04 0.93 0.54 2k50A2 ILE 79 HD13 -0.06 -0.00 -0.16 -0.04 0.88 0.61 2k50A2 LYS 80 H 0.00 0.68 0.29 -0.55 8.42 8.83 2k50A2 LYS 80 HA 0.01 0.02 0.77 -0.75 4.32 4.37 2k50A2 LYS 80 HB2 0.04 0.02 -0.03 -0.04 1.87 1.86 2k50A2 LYS 80 HB3 0.03 -0.01 0.18 -0.04 1.79 1.95 2k50A2 LYS 80 HG2 0.03 0.01 -0.20 -0.04 1.46 1.26 2k50A2 LYS 80 HG3 0.03 -0.03 0.00 -0.04 1.46 1.42 2k50A2 LYS 80 HD2 0.04 0.00 -0.04 -0.04 1.69 1.65 2k50A2 LYS 80 HD3 0.05 0.00 -0.04 -0.04 1.68 1.65 2k50A2 LYS 80 HE2 0.06 -0.00 -0.00 -0.04 2.99 3.01 2k50A2 LYS 80 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 2k50A2 ASP 81 H 0.01 0.09 0.07 -0.55 8.40 8.02 2k50A2 ASP 81 HA 0.01 0.01 0.17 -0.75 4.63 4.07 2k50A2 ASP 81 HB2 0.01 0.15 0.18 -0.04 2.71 3.00 2k50A2 ASP 81 HB3 0.01 0.00 0.01 -0.04 2.70 2.68 2k50A2 VAL 82 H 0.01 0.31 -0.02 -0.55 8.24 7.99 2k50A2 VAL 82 HA 0.03 0.20 0.67 -0.75 4.13 4.27 2k50A2 VAL 82 HB 0.03 -0.02 -0.23 -0.04 2.12 1.86 2k50A2 VAL 82 HG13 -0.04 -0.03 -0.45 -0.04 0.97 0.40 2k50A2 VAL 82 HG23 0.00 -0.01 -0.16 -0.04 0.95 0.75 2k50A2 ASN 83 H 0.08 0.53 0.23 -0.55 8.53 8.83 2k50A2 ASN 83 HA 0.03 0.30 1.00 -0.75 4.76 5.33 2k50A2 ASN 83 HB2 0.06 -0.04 0.17 -0.04 2.88 3.03 2k50A2 ASN 83 HB3 0.02 0.05 -0.08 -0.04 2.79 2.74 2k50A2 ASN 83 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.90 2k50A2 ASN 83 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.65 2k50A2 ILE 84 H 0.03 0.73 0.27 -0.55 8.25 8.73 2k50A2 ILE 84 HA 0.08 0.17 0.83 -0.75 4.18 4.51 2k50A2 ILE 84 HB 0.03 0.01 0.08 -0.04 1.89 1.96 2k50A2 ILE 84 HG12 0.03 0.10 -0.03 -0.04 1.49 1.54 2k50A2 ILE 84 HG13 0.02 -0.04 -0.16 -0.04 1.21 1.00 2k50A2 ILE 84 HG23 0.04 0.04 -0.12 -0.04 0.93 0.85 2k50A2 ILE 84 HD13 0.03 -0.02 -0.20 -0.04 0.88 0.65 2k50A2 ARG 85 H 0.12 0.51 0.39 -0.55 8.46 8.92 2k50A2 ARG 85 HA 0.01 0.11 0.55 -0.75 4.34 4.26 2k50A2 ARG 85 HB2 0.11 -0.03 0.03 -0.04 1.90 1.97 2k50A2 ARG 85 HB3 0.00 0.03 0.04 -0.04 1.80 1.83 2k50A2 ARG 85 HG2 -0.03 0.07 0.00 -0.04 1.67 1.68 2k50A2 ARG 85 HG3 -0.50 -0.03 -0.01 -0.04 1.67 1.09 2k50A2 ARG 85 HD2 -0.05 0.03 -0.13 -0.04 3.22 3.04 2k50A2 ARG 85 HD3 -0.15 -0.01 -0.05 -0.04 3.22 2.97 2k50A2 GLY 86 H 0.07 0.05 -0.01 -0.55 8.43 8.00 2k50A2 GLY 86 HA2 0.05 0.04 0.38 -0.51 4.01 3.97 2k50A2 GLY 86 HA3 0.05 0.17 0.58 -0.51 4.01 4.31 2k50A2 GLY 87 H 0.06 -0.14 0.19 -0.55 8.43 8.00 2k50A2 GLY 87 HA2 0.10 0.00 0.50 -0.51 4.01 4.10 2k50A2 GLY 87 HA3 0.06 0.30 0.31 -0.51 4.01 4.16 2k50A2 PHE 88 H 0.20 0.14 0.16 -0.55 8.34 8.29 2k50A2 PHE 88 HA 0.01 0.13 0.35 -0.75 4.62 4.36 2k50A2 PHE 88 HB2 0.01 0.07 0.11 -0.04 3.15 3.30 2k50A2 PHE 88 HB3 0.01 -0.05 0.08 -0.04 3.06 3.06 2k50A2 PHE 88 HD2 0.01 0.01 -0.08 -0.04 7.28 7.18 2k50A2 PHE 88 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.33 2k50A2 PHE 88 HZ 0.00 -0.01 0.00 -0.04 7.32 7.28 2k50A2 GLY 89 H 0.13 0.04 -0.21 -0.55 8.43 7.84 2k50A2 GLY 89 HA2 -0.03 0.10 0.43 -0.51 4.01 4.00 2k50A2 GLY 89 HA3 0.05 -0.01 0.32 -0.51 4.01 3.86 2k50A2 GLY 90 H -0.17 0.59 -0.03 -0.55 8.43 8.27 2k50A2 GLY 90 HA2 -0.09 0.02 0.35 -0.51 4.01 3.79 2k50A2 GLY 90 HA3 -0.05 -0.01 0.35 -0.51 4.01 3.79 2k50A2 ARG 91 H -0.01 0.50 0.27 -0.55 8.46 8.66 2k50A2 ARG 91 HA -0.01 0.10 0.63 -0.75 4.34 4.30 2k50A2 ARG 91 HB2 0.00 -0.01 0.07 -0.04 1.90 1.92 2k50A2 ARG 91 HB3 0.00 0.01 -0.16 -0.04 1.80 1.61 2k50A2 ARG 91 HG2 -0.01 -0.06 -0.03 -0.04 1.67 1.53 2k50A2 ARG 91 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.63 2k50A2 ARG 91 HD2 -0.00 0.03 -0.04 -0.04 3.22 3.17 2k50A2 ARG 91 HD3 -0.00 -0.05 -0.15 -0.04 3.22 2.98 2k50A2 LYS 92 H 0.00 0.24 0.21 -0.55 8.42 8.32 2k50A2 LYS 92 HA 0.03 -0.04 0.64 -0.75 4.32 4.19 2k50A2 LYS 92 HB2 0.02 0.03 0.08 -0.04 1.87 1.96 2k50A2 LYS 92 HB3 0.03 -0.19 0.24 -0.04 1.79 1.83 2k50A2 LYS 92 HG2 0.01 0.02 0.05 -0.04 1.46 1.50 2k50A2 LYS 92 HG3 0.00 0.07 0.12 -0.04 1.46 1.61 2k50A2 LYS 92 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 2k50A2 LYS 92 HD3 0.02 0.00 0.10 -0.04 1.68 1.76 2k50A2 LYS 92 HE2 0.00 0.47 -0.06 -0.04 2.99 3.36 2k50A2 LYS 92 HE3 0.00 -0.15 0.03 -0.04 2.99 2.84 2k50A2 GLU 93 H 0.06 0.08 0.26 -0.55 8.60 8.44 2k50A2 GLU 93 HA 0.03 0.14 0.89 -0.75 4.29 4.59 2k50A2 GLU 93 HB2 0.04 0.09 0.02 -0.04 2.09 2.21 2k50A2 GLU 93 HB3 0.05 0.11 -0.17 -0.04 1.99 1.94 2k50A2 GLU 93 HG2 0.10 -0.16 -0.11 -0.04 2.34 2.14 2k50A2 GLU 93 HG3 0.21 -0.07 -0.07 -0.04 2.34 2.37 2k50A2 ALA 94 H 0.01 0.70 0.25 -0.55 8.40 8.82 2k50A2 ALA 94 HA 0.13 0.30 0.95 -0.75 4.34 4.96 2k50A2 ALA 94 HB3 0.02 -0.00 -0.15 -0.04 1.41 1.24 2k50A2 HIS 95 H 0.30 0.63 0.32 -0.55 8.41 9.12 2k50A2 HIS 95 HA 0.13 0.12 0.93 -0.75 4.63 5.05 2k50A2 HIS 95 HB2 0.19 0.02 0.23 -0.04 3.26 3.66 2k50A2 HIS 95 HB3 0.58 0.07 0.11 -0.04 3.20 3.91 2k50A2 HIS 95 HD2 0.10 -0.03 -0.14 -0.04 6.97 6.85 2k50A2 HIS 95 HE1 0.20 0.01 -0.06 -0.04 7.75 7.86 2k50A2 LEU 96 H 0.15 0.47 0.36 -0.55 8.37 8.80 2k50A2 LEU 96 HA 0.01 0.16 0.58 -0.75 4.35 4.35 2k50A2 LEU 96 HB2 -0.09 -0.06 0.20 -0.04 1.64 1.65 2k50A2 LEU 96 HB3 -0.06 0.07 0.10 -0.04 1.64 1.71 2k50A2 LEU 96 HG -0.21 0.05 -0.12 -0.04 1.64 1.32 2k50A2 LEU 96 HD13 -0.41 -0.02 -0.26 -0.04 0.93 0.20 2k50A2 LEU 96 HD23 -0.82 0.01 -0.14 -0.04 0.89 -0.11 2k50A2 MET 97 H 0.02 0.26 0.26 -0.55 8.47 8.46 2k50A2 MET 97 HA 0.03 0.21 0.93 -0.75 4.52 4.93 2k50A2 MET 97 HB2 0.01 -0.03 0.12 -0.04 2.15 2.21 2k50A2 MET 97 HB3 0.00 0.01 0.12 -0.04 2.03 2.11 2k50A2 MET 97 HG2 0.00 0.05 -0.12 -0.04 2.63 2.52 2k50A2 MET 97 HG3 0.03 -0.00 -0.19 -0.04 2.56 2.35 2k50A2 MET 97 HE3 0.01 -0.01 -0.19 -0.04 2.10 1.87 2k50A2 PRO 98 HA 0.06 -0.00 0.23 -0.51 4.44 4.21 2k50A2 PRO 98 HB2 0.02 0.05 0.03 -0.04 2.28 2.33 2k50A2 PRO 98 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 2k50A2 PRO 98 HG2 -0.01 0.08 0.09 -0.04 2.03 2.15 2k50A2 PRO 98 HG3 0.01 -0.02 0.11 -0.04 2.03 2.09 2k50A2 PRO 98 HD2 -0.01 0.13 0.20 -0.04 3.68 3.96 2k50A2 PRO 98 HD3 -0.02 0.15 0.25 -0.04 3.65 3.99 2k50A2 ARG 99 H 0.02 -0.01 -0.40 -0.55 8.46 7.52 2k50A2 ARG 99 HA 0.03 0.20 0.75 -0.75 4.34 4.56 2k50A2 ARG 99 HB2 0.02 -0.01 -0.01 -0.04 1.90 1.85 2k50A2 ARG 99 HB3 0.02 0.02 0.07 -0.04 1.80 1.87 2k50A2 ARG 99 HG2 0.02 0.05 -0.07 -0.04 1.67 1.63 2k50A2 ARG 99 HG3 0.01 -0.10 -0.08 -0.04 1.67 1.46 2k50A2 ARG 99 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 2k50A2 ARG 99 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 2k50A2 SER 100 H 0.02 0.16 -0.09 -0.55 8.46 8.02 2k50A2 SER 100 HA 0.02 0.02 0.50 -0.75 4.49 4.28 2k50A2 SER 100 HB2 -0.01 -0.15 0.27 -0.04 3.95 4.02 2k50A2 SER 100 HB3 -0.01 0.23 0.17 -0.04 3.93 4.27 2k50A2 THR 101 H 0.03 0.13 0.30 -0.55 8.28 8.19 2k50A2 THR 101 HA 0.06 0.19 0.86 -0.75 4.39 4.75 2k50A2 THR 101 HB 0.07 0.02 0.13 -0.04 4.32 4.50 2k50A2 THR 101 HG23 0.07 0.06 -0.03 -0.04 1.22 1.28 2k50A2 VAL 102 H 0.07 0.21 0.21 -0.55 8.24 8.19 2k50A2 VAL 102 HA 0.01 0.28 0.98 -0.75 4.13 4.65 2k50A2 VAL 102 HB 0.02 -0.05 -0.09 -0.04 2.12 1.95 2k50A2 VAL 102 HG13 0.19 -0.01 -0.23 -0.04 0.97 0.88 2k50A2 VAL 102 HG23 0.28 0.01 -0.05 -0.04 0.95 1.14 2k50A2 GLU 103 H -0.04 0.56 0.25 -0.55 8.60 8.83 2k50A2 GLU 103 HA -0.20 0.15 0.86 -0.75 4.29 4.35 2k50A2 GLU 103 HB2 -0.15 -0.03 0.02 -0.04 2.09 1.89 2k50A2 GLU 103 HB3 -0.40 0.06 -0.09 -0.04 1.99 1.53 2k50A2 GLU 103 HG2 0.01 0.18 0.09 -0.04 2.34 2.57 2k50A2 GLU 103 HG3 0.01 -0.08 0.09 -0.04 2.34 2.32 2k50A2 VAL 104 H -0.06 0.18 0.14 -0.55 8.24 7.95 2k50A2 VAL 104 HA -0.03 0.16 0.77 -0.75 4.13 4.27 2k50A2 VAL 104 HB 0.02 0.07 0.08 -0.04 2.12 2.25 2k50A2 VAL 104 HG13 0.07 0.00 -0.07 -0.04 0.97 0.93 2k50A2 VAL 104 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 2k50A2 LEU 105 H -0.01 0.73 0.39 -0.55 8.37 8.92 2k50A2 LEU 105 HA 0.01 0.10 0.77 -0.75 4.35 4.47 2k50A2 LEU 105 HB2 -0.01 -0.00 -0.03 -0.04 1.64 1.56 2k50A2 LEU 105 HB3 0.00 -0.05 0.05 -0.04 1.64 1.60 2k50A2 LEU 105 HG -0.01 0.04 -0.14 -0.04 1.64 1.49 2k50A2 LEU 105 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 2k50A2 LEU 105 HD23 0.02 0.02 -0.18 -0.04 0.89 0.70 2k50A2 ASP 106 H 0.01 0.12 0.07 -0.55 8.40 8.06 2k50A2 ASP 106 HA 0.01 0.01 0.41 -0.75 4.63 4.30 2k50A2 ASP 106 HB2 0.00 -0.08 -0.05 -0.04 2.71 2.54 2k50A2 ASP 106 HB3 0.01 0.22 0.39 -0.04 2.70 3.28 2k50A2 PRO 107 HA 0.01 0.10 0.61 -0.51 4.44 4.65 2k50A2 PRO 107 HB2 0.02 0.03 0.13 -0.04 2.28 2.42 2k50A2 PRO 107 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2k50A2 PRO 107 HG2 0.02 0.01 0.03 -0.04 2.03 2.04 2k50A2 PRO 107 HG3 0.02 -0.01 0.09 -0.04 2.03 2.09 2k50A2 PRO 107 HD2 0.01 0.44 0.42 -0.04 3.68 4.52 2k50A2 PRO 107 HD3 0.01 0.05 0.09 -0.04 3.65 3.76 2k50A2 LEU 108 H 0.02 0.51 -0.52 -0.55 8.37 7.83 2k50A2 LEU 108 HA 0.02 0.11 0.08 -0.75 4.35 3.81 2k50A2 LEU 108 HB2 0.02 -0.04 0.06 -0.04 1.64 1.64 2k50A2 LEU 108 HB3 0.02 0.03 0.07 -0.04 1.64 1.72 2k50A2 LEU 108 HG 0.03 -0.00 -0.03 -0.04 1.64 1.60 2k50A2 LEU 108 HD13 0.05 -0.02 -0.42 -0.04 0.93 0.50 2k50A2 LEU 108 HD23 0.04 0.02 0.05 -0.04 0.89 0.96 2k50A2 GLU 109 H 0.02 0.39 0.25 -0.55 8.60 8.71 2k50A2 GLU 109 HA 0.06 0.21 0.92 -0.75 4.29 4.73 2k50A2 GLU 109 HB2 0.03 -0.00 0.12 -0.04 2.09 2.20 2k50A2 GLU 109 HB3 0.01 0.09 0.12 -0.04 1.99 2.16 2k50A2 GLU 109 HG2 -0.08 0.05 0.22 -0.04 2.34 2.50 2k50A2 GLU 109 HG3 -0.24 0.04 -0.09 -0.04 2.34 2.01 2k50A2 HIS 110 H 0.11 0.12 0.04 -0.55 8.41 8.14 2k50A2 HIS 110 HA 0.01 0.28 0.70 -0.75 4.63 4.87 2k50A2 HIS 110 HB2 0.02 -0.04 0.02 -0.04 3.26 3.22 2k50A2 HIS 110 HB3 0.01 0.02 0.02 -0.04 3.20 3.21 2k50A2 HIS 110 HD2 0.02 0.25 -0.41 -0.04 6.97 6.78 2k50A2 HIS 110 HE1 0.03 0.00 -0.04 -0.04 7.75 7.69