============================================================================= 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 6.253 -1.806 19.317 -99.200 -91.000 PHE 34 1.000 2.175 -9.509 -12.496 -99.200 -91.000 PHE 60 1.000 -2.859 -0.738 -2.069 -99.200 -91.000 TRP 61 1.040 1.890 -7.890 -4.690 -99.200 -91.000 TRP6 61 1.020 3.246 -8.404 -6.554 -99.200 -91.000 PHE 71 1.000 -6.684 3.924 -1.311 -99.200 -91.000 PHE 88 1.000 15.058 4.396 -2.671 -99.200 -91.000 HIS 95 0.900 5.887 -6.082 -2.289 -99.200 -91.000 HIS 110 0.900 -17.260 0.012 12.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k50A12 MET 1 HA -0.01 -0.06 0.16 -0.75 4.52 3.85 2k50A12 MET 1 HB2 -0.00 -0.01 -0.08 -0.04 2.15 2.01 2k50A12 MET 1 HB3 -0.01 -0.01 -0.02 -0.04 2.03 1.95 2k50A12 MET 1 HG2 -0.00 -0.01 0.03 -0.04 2.63 2.60 2k50A12 MET 1 HG3 -0.00 -0.00 0.02 -0.04 2.56 2.53 2k50A12 MET 1 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 2k50A12 LYS 2 H -0.02 0.07 0.05 -0.55 8.42 7.97 2k50A12 LYS 2 HA -0.04 0.21 0.81 -0.75 4.32 4.55 2k50A12 LYS 2 HB2 -0.03 -0.06 0.14 -0.04 1.87 1.88 2k50A12 LYS 2 HB3 -0.05 0.06 0.04 -0.04 1.79 1.80 2k50A12 LYS 2 HG2 -0.03 0.06 -0.03 -0.04 1.46 1.42 2k50A12 LYS 2 HG3 -0.02 -0.06 -0.01 -0.04 1.46 1.32 2k50A12 LYS 2 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.61 2k50A12 LYS 2 HD3 -0.03 0.02 0.01 -0.04 1.68 1.64 2k50A12 LYS 2 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2k50A12 LYS 2 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 2k50A12 PRO 3 HA -0.01 -0.01 0.33 -0.51 4.44 4.25 2k50A12 PRO 3 HB2 -0.54 0.03 0.05 -0.04 2.28 1.78 2k50A12 PRO 3 HB3 0.11 0.00 0.05 -0.04 2.02 2.13 2k50A12 PRO 3 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 2k50A12 PRO 3 HG3 0.02 0.06 0.07 -0.04 2.03 2.13 2k50A12 PRO 3 HD2 -0.10 0.06 0.25 -0.04 3.68 3.84 2k50A12 PRO 3 HD3 -0.03 0.45 0.33 -0.04 3.65 4.35 2k50A12 GLU 4 H 0.03 0.11 0.11 -0.55 8.60 8.31 2k50A12 GLU 4 HA -0.03 0.12 0.37 -0.75 4.29 4.00 2k50A12 GLU 4 HB2 0.05 -0.02 0.22 -0.04 2.09 2.30 2k50A12 GLU 4 HB3 0.02 -0.01 0.15 -0.04 1.99 2.11 2k50A12 GLU 4 HG2 0.00 0.06 0.03 -0.04 2.34 2.40 2k50A12 GLU 4 HG3 0.01 -0.01 0.11 -0.04 2.34 2.41 2k50A12 HIS 5 H -0.21 0.74 0.12 -0.55 8.41 8.52 2k50A12 HIS 5 HA 0.00 -0.00 0.39 -0.75 4.63 4.26 2k50A12 HIS 5 HB2 0.00 -0.10 -0.04 -0.04 3.26 3.09 2k50A12 HIS 5 HB3 0.00 0.20 -0.07 -0.04 3.20 3.28 2k50A12 HIS 5 HD2 0.00 -0.04 -0.34 -0.04 6.97 6.55 2k50A12 HIS 5 HE1 0.00 0.04 -0.02 -0.04 7.75 7.72 2k50A12 ARG 6 H 0.06 0.16 -0.02 -0.55 8.46 8.12 2k50A12 ARG 6 HA 0.03 0.17 0.65 -0.75 4.34 4.44 2k50A12 ARG 6 HB2 -0.00 -0.00 0.21 -0.04 1.90 2.06 2k50A12 ARG 6 HB3 -0.04 0.12 -0.01 -0.04 1.80 1.84 2k50A12 ARG 6 HG2 0.01 -0.00 0.08 -0.04 1.67 1.71 2k50A12 ARG 6 HG3 -0.00 0.01 0.05 -0.04 1.67 1.69 2k50A12 ARG 6 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 2k50A12 ARG 6 HD3 -0.03 0.07 -0.20 -0.04 3.22 3.02 2k50A12 MET 7 H 0.11 0.12 -0.13 -0.55 8.47 8.02 2k50A12 MET 7 HA 0.03 0.10 0.32 -0.75 4.52 4.22 2k50A12 MET 7 HB2 0.02 0.19 -0.03 -0.04 2.15 2.30 2k50A12 MET 7 HB3 0.03 -0.05 0.06 -0.04 2.03 2.02 2k50A12 MET 7 HG2 0.01 -0.01 0.01 -0.04 2.63 2.60 2k50A12 MET 7 HG3 0.01 0.02 0.05 -0.04 2.56 2.60 2k50A12 MET 7 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 2k50A12 ASP 8 H 0.06 0.14 0.05 -0.55 8.40 8.10 2k50A12 ASP 8 HA 0.00 0.10 0.50 -0.75 4.63 4.48 2k50A12 ASP 8 HB2 0.05 0.07 -0.00 -0.04 2.71 2.78 2k50A12 ASP 8 HB3 -0.01 0.00 0.05 -0.04 2.70 2.71 2k50A12 THR 9 H -0.01 0.09 0.12 -0.55 8.28 7.93 2k50A12 THR 9 HA 0.00 0.23 0.78 -0.75 4.39 4.65 2k50A12 THR 9 HB -0.01 0.11 0.06 -0.04 4.32 4.44 2k50A12 THR 9 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.11 2k50A12 ILE 10 H -0.00 0.17 0.14 -0.55 8.25 8.01 2k50A12 ILE 10 HA 0.01 0.11 0.20 -0.75 4.18 3.74 2k50A12 ILE 10 HB 0.00 -0.05 -0.08 -0.04 1.89 1.72 2k50A12 ILE 10 HG12 0.01 -0.02 -0.08 -0.04 1.49 1.36 2k50A12 ILE 10 HG13 0.00 0.06 0.11 -0.04 1.21 1.34 2k50A12 ILE 10 HG23 0.02 0.02 -0.34 -0.04 0.93 0.58 2k50A12 ILE 10 HD13 0.00 0.01 -0.07 -0.04 0.88 0.78 2k50A12 SER 11 H -0.00 -0.02 -0.20 -0.55 8.46 7.70 2k50A12 SER 11 HA 0.00 0.16 0.42 -0.75 4.49 4.32 2k50A12 SER 11 HB2 -0.01 0.04 0.13 -0.04 3.95 4.08 2k50A12 SER 11 HB3 -0.00 0.22 0.18 -0.04 3.93 4.28 2k50A12 LYS 12 H -0.00 0.29 -0.72 -0.55 8.42 7.43 2k50A12 LYS 12 HA -0.01 0.19 0.75 -0.75 4.32 4.49 2k50A12 LYS 12 HB2 -0.01 0.08 0.01 -0.04 1.87 1.91 2k50A12 LYS 12 HB3 -0.03 0.00 0.08 -0.04 1.79 1.80 2k50A12 LYS 12 HG2 -0.03 -0.11 -0.20 -0.04 1.46 1.07 2k50A12 LYS 12 HG3 -0.07 -0.09 -0.00 -0.04 1.46 1.26 2k50A12 LYS 12 HD2 -0.04 0.13 -0.02 -0.04 1.69 1.72 2k50A12 LYS 12 HD3 -0.05 -0.01 -0.09 -0.04 1.68 1.48 2k50A12 LYS 12 HE2 -0.11 0.03 -0.02 -0.04 2.99 2.85 2k50A12 LYS 12 HE3 -0.16 -0.04 -0.03 -0.04 2.99 2.72 2k50A12 LEU 13 H 0.01 0.34 -0.18 -0.55 8.37 7.99 2k50A12 LEU 13 HA 0.03 0.01 0.36 -0.75 4.35 4.00 2k50A12 LEU 13 HB2 0.02 0.07 0.07 -0.04 1.64 1.77 2k50A12 LEU 13 HB3 0.03 -0.05 -0.09 -0.04 1.64 1.48 2k50A12 LEU 13 HG 0.02 0.03 0.02 -0.04 1.64 1.66 2k50A12 LEU 13 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.75 2k50A12 LEU 13 HD23 0.02 0.00 -0.23 -0.04 0.89 0.65 2k50A12 GLU 14 H 0.03 0.15 0.16 -0.55 8.60 8.40 2k50A12 GLU 14 HA 0.02 0.18 0.90 -0.75 4.29 4.63 2k50A12 GLU 14 HB2 0.02 0.09 -0.10 -0.04 2.09 2.06 2k50A12 GLU 14 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 2k50A12 GLU 14 HG2 0.01 0.12 -0.17 -0.04 2.34 2.26 2k50A12 GLU 14 HG3 0.01 -0.03 0.06 -0.04 2.34 2.35 2k50A12 GLU 15 H 0.02 0.15 0.10 -0.55 8.60 8.33 2k50A12 GLU 15 HA 0.03 -0.04 0.09 -0.75 4.29 3.62 2k50A12 GLU 15 HB2 0.02 0.27 0.09 -0.04 2.09 2.43 2k50A12 GLU 15 HB3 0.02 -0.12 0.15 -0.04 1.99 2.00 2k50A12 GLU 15 HG2 0.01 -0.11 0.18 -0.04 2.34 2.38 2k50A12 GLU 15 HG3 0.01 0.00 0.13 -0.04 2.34 2.44 2k50A12 GLY 16 H 0.02 0.71 0.31 -0.55 8.43 8.93 2k50A12 GLY 16 HA2 0.01 -0.03 0.41 -0.51 4.01 3.88 2k50A12 GLY 16 HA3 0.01 0.14 0.85 -0.51 4.01 4.49 2k50A12 ALA 17 H 0.02 0.38 -0.06 -0.55 8.40 8.19 2k50A12 ALA 17 HA 0.01 0.07 0.49 -0.75 4.34 4.16 2k50A12 ALA 17 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 2k50A12 GLU 18 H 0.01 0.16 0.20 -0.55 8.60 8.42 2k50A12 GLU 18 HA 0.01 0.16 1.04 -0.75 4.29 4.76 2k50A12 GLU 18 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 2k50A12 GLU 18 HB3 0.00 -0.02 0.24 -0.04 1.99 2.17 2k50A12 GLU 18 HG2 0.00 -0.02 -0.21 -0.04 2.34 2.07 2k50A12 GLU 18 HG3 0.01 0.03 -0.10 -0.04 2.34 2.24 2k50A12 THR 19 H 0.02 0.45 0.27 -0.55 8.28 8.46 2k50A12 THR 19 HA 0.01 0.13 0.76 -0.75 4.39 4.54 2k50A12 THR 19 HB 0.03 0.05 -0.20 -0.04 4.32 4.15 2k50A12 THR 19 HG23 0.03 -0.01 -0.19 -0.04 1.22 1.01 2k50A12 PRO 20 HA 0.00 0.08 0.67 -0.51 4.44 4.68 2k50A12 PRO 20 HB2 0.00 0.11 -0.08 -0.04 2.28 2.28 2k50A12 PRO 20 HB3 0.00 -0.31 0.23 -0.04 2.02 1.90 2k50A12 PRO 20 HG2 0.02 0.01 -0.01 -0.04 2.03 2.01 2k50A12 PRO 20 HG3 0.01 0.11 0.05 -0.04 2.03 2.16 2k50A12 PRO 20 HD2 0.02 0.10 0.21 -0.04 3.68 3.98 2k50A12 PRO 20 HD3 0.01 0.13 0.17 -0.04 3.65 3.92 2k50A12 VAL 21 H -0.01 0.75 0.25 -0.55 8.24 8.69 2k50A12 VAL 21 HA 0.00 0.21 0.79 -0.75 4.13 4.37 2k50A12 VAL 21 HB 0.00 -0.04 -0.12 -0.04 2.12 1.92 2k50A12 VAL 21 HG13 0.01 0.03 -0.33 -0.04 0.97 0.63 2k50A12 VAL 21 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.80 2k50A12 THR 22 H -0.00 0.20 0.11 -0.55 8.28 8.04 2k50A12 THR 22 HA -0.02 0.19 1.09 -0.75 4.39 4.89 2k50A12 THR 22 HB -0.01 -0.04 0.07 -0.04 4.32 4.30 2k50A12 THR 22 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.05 2k50A12 GLY 23 H -0.04 0.71 0.32 -0.55 8.43 8.88 2k50A12 GLY 23 HA2 -0.02 0.03 0.45 -0.51 4.01 3.96 2k50A12 GLY 23 HA3 -0.02 0.02 0.11 -0.51 4.01 3.61 2k50A12 ARG 24 H -0.02 0.28 -0.13 -0.55 8.46 8.03 2k50A12 ARG 24 HA -0.04 0.05 0.94 -0.75 4.34 4.53 2k50A12 ARG 24 HB2 -0.01 0.16 0.20 -0.04 1.90 2.21 2k50A12 ARG 24 HB3 -0.02 0.15 -0.03 -0.04 1.80 1.86 2k50A12 ARG 24 HG2 -0.02 -0.05 -0.04 -0.04 1.67 1.53 2k50A12 ARG 24 HG3 -0.02 -0.13 0.09 -0.04 1.67 1.57 2k50A12 ARG 24 HD2 -0.01 0.05 0.01 -0.04 3.22 3.23 2k50A12 ARG 24 HD3 -0.01 -0.09 0.03 -0.04 3.22 3.11 2k50A12 VAL 25 H -0.06 0.65 0.31 -0.55 8.24 8.59 2k50A12 VAL 25 HA -0.04 -0.05 0.34 -0.75 4.13 3.63 2k50A12 VAL 25 HB 0.02 -0.15 0.21 -0.04 2.12 2.16 2k50A12 VAL 25 HG13 0.09 0.03 -0.26 -0.04 0.97 0.79 2k50A12 VAL 25 HG23 -0.21 0.02 -0.06 -0.04 0.95 0.66 2k50A12 MET 26 H -0.01 0.44 0.36 -0.55 8.47 8.71 2k50A12 MET 26 HA -0.00 0.21 0.93 -0.75 4.52 4.91 2k50A12 MET 26 HB2 -0.01 -0.01 0.06 -0.04 2.15 2.15 2k50A12 MET 26 HB3 -0.01 0.03 0.21 -0.04 2.03 2.23 2k50A12 MET 26 HG2 -0.01 -0.01 -0.19 -0.04 2.63 2.38 2k50A12 MET 26 HG3 -0.00 0.02 0.03 -0.04 2.56 2.56 2k50A12 MET 26 HE3 -0.01 -0.00 -0.06 -0.04 2.10 1.99 2k50A12 LYS 27 H -0.00 0.40 0.30 -0.55 8.42 8.55 2k50A12 LYS 27 HA -0.01 0.19 0.90 -0.75 4.32 4.66 2k50A12 LYS 27 HB2 -0.02 -0.05 0.13 -0.04 1.87 1.89 2k50A12 LYS 27 HB3 -0.02 0.03 -0.01 -0.04 1.79 1.75 2k50A12 LYS 27 HG2 -0.01 -0.06 -0.22 -0.04 1.46 1.13 2k50A12 LYS 27 HG3 -0.01 0.00 -0.05 -0.04 1.46 1.36 2k50A12 LYS 27 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 2k50A12 LYS 27 HD3 -0.01 0.41 -0.09 -0.04 1.68 1.96 2k50A12 LYS 27 HE2 -0.01 -0.03 -0.09 -0.04 2.99 2.82 2k50A12 LYS 27 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.87 2k50A12 ILE 28 H -0.01 0.23 0.08 -0.55 8.25 8.00 2k50A12 ILE 28 HA -0.02 0.09 1.00 -0.75 4.18 4.49 2k50A12 ILE 28 HB -0.04 0.00 0.12 -0.04 1.89 1.93 2k50A12 ILE 28 HG12 0.08 -0.01 -0.18 -0.04 1.49 1.34 2k50A12 ILE 28 HG13 0.04 -0.08 -0.25 -0.04 1.21 0.87 2k50A12 ILE 28 HG23 -0.11 0.02 -0.22 -0.04 0.93 0.57 2k50A12 ILE 28 HD13 0.05 0.03 -0.25 -0.04 0.88 0.66 2k50A12 SER 29 H -0.04 0.58 0.32 -0.55 8.46 8.77 2k50A12 SER 29 HA -0.04 0.01 0.63 -0.75 4.49 4.34 2k50A12 SER 29 HB2 -0.05 -0.02 0.28 -0.04 3.95 4.12 2k50A12 SER 29 HB3 -0.04 0.03 0.08 -0.04 3.93 3.95 2k50A12 SER 30 H -0.04 0.07 0.19 -0.55 8.46 8.13 2k50A12 SER 30 HA -0.06 0.07 0.28 -0.75 4.49 4.03 2k50A12 SER 30 HB2 -0.04 0.08 0.04 -0.04 3.95 4.00 2k50A12 SER 30 HB3 -0.04 -0.00 0.13 -0.04 3.93 3.98 2k50A12 PRO 31 HA -0.04 0.08 0.30 -0.51 4.44 4.28 2k50A12 PRO 31 HB2 -0.02 -0.00 -0.14 -0.04 2.28 2.08 2k50A12 PRO 31 HB3 -0.03 -0.01 -0.06 -0.04 2.02 1.89 2k50A12 PRO 31 HG2 -0.03 0.02 0.08 -0.04 2.03 2.06 2k50A12 PRO 31 HG3 -0.05 0.04 0.02 -0.04 2.03 2.00 2k50A12 PRO 31 HD2 -0.05 0.07 0.19 -0.04 3.68 3.85 2k50A12 PRO 31 HD3 -0.07 0.14 0.11 -0.04 3.65 3.79 2k50A12 ARG 32 H -0.01 0.77 0.37 -0.55 8.46 9.03 2k50A12 ARG 32 HA 0.02 0.11 0.84 -0.75 4.34 4.55 2k50A12 ARG 32 HB2 0.00 0.03 0.09 -0.04 1.90 1.98 2k50A12 ARG 32 HB3 0.02 0.01 0.23 -0.04 1.80 2.01 2k50A12 ARG 32 HG2 0.12 0.03 -0.30 -0.04 1.67 1.48 2k50A12 ARG 32 HG3 0.04 0.01 0.02 -0.04 1.67 1.71 2k50A12 ARG 32 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2k50A12 ARG 32 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 2k50A12 THR 33 H 0.03 0.15 0.18 -0.55 8.28 8.09 2k50A12 THR 33 HA -0.05 0.22 0.79 -0.75 4.39 4.59 2k50A12 THR 33 HB -0.00 -0.05 0.09 -0.04 4.32 4.32 2k50A12 THR 33 HG23 -0.08 0.02 -0.02 -0.04 1.22 1.11 2k50A12 PHE 34 H -0.37 0.79 0.35 -0.55 8.34 8.55 2k50A12 PHE 34 HA 0.03 0.10 0.73 -0.75 4.62 4.74 2k50A12 PHE 34 HB2 0.06 -0.02 -0.02 -0.04 3.15 3.14 2k50A12 PHE 34 HB3 0.05 0.06 -0.24 -0.04 3.06 2.89 2k50A12 PHE 34 HD2 0.08 0.11 -0.45 -0.04 7.28 6.98 2k50A12 PHE 34 HE2 0.18 -0.05 -0.28 -0.04 7.38 7.19 2k50A12 PHE 34 HZ 0.42 -0.05 -0.06 -0.04 7.32 7.58 2k50A12 THR 35 H 0.21 0.12 0.11 -0.55 8.28 8.18 2k50A12 THR 35 HA 0.04 0.18 0.74 -0.75 4.39 4.60 2k50A12 THR 35 HB 0.09 -0.04 0.19 -0.04 4.32 4.53 2k50A12 THR 35 HG23 0.05 0.02 -0.07 -0.04 1.22 1.17 2k50A12 THR 36 H 0.05 0.32 0.15 -0.55 8.28 8.25 2k50A12 THR 36 HA 0.22 0.19 0.73 -0.75 4.39 4.77 2k50A12 THR 36 HB 0.41 0.06 -0.01 -0.04 4.32 4.74 2k50A12 THR 36 HG23 0.01 0.00 -0.09 -0.04 1.22 1.09 2k50A12 ARG 37 H 0.08 0.16 0.15 -0.55 8.46 8.30 2k50A12 ARG 37 HA 0.03 0.24 0.78 -0.75 4.34 4.64 2k50A12 ARG 37 HB2 0.03 0.04 0.06 -0.04 1.90 2.00 2k50A12 ARG 37 HB3 0.03 -0.01 0.08 -0.04 1.80 1.86 2k50A12 ARG 37 HG2 0.01 -0.00 0.11 -0.04 1.67 1.75 2k50A12 ARG 37 HG3 0.02 0.03 0.12 -0.04 1.67 1.80 2k50A12 ARG 37 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 2k50A12 ARG 37 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 2k50A12 LYS 38 H 0.05 0.02 -0.17 -0.55 8.42 7.77 2k50A12 LYS 38 HA 0.01 0.24 0.58 -0.75 4.32 4.39 2k50A12 LYS 38 HB2 0.03 -0.04 0.07 -0.04 1.87 1.89 2k50A12 LYS 38 HB3 0.01 0.06 0.18 -0.04 1.79 1.99 2k50A12 LYS 38 HG2 0.01 0.09 -0.05 -0.04 1.46 1.46 2k50A12 LYS 38 HG3 0.04 -0.12 0.03 -0.04 1.46 1.37 2k50A12 LYS 38 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 2k50A12 LYS 38 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 2k50A12 LYS 38 HE2 -0.02 0.04 0.01 -0.04 2.99 2.97 2k50A12 LYS 38 HE3 -0.04 0.00 0.03 -0.04 2.99 2.94 2k50A12 GLY 39 H 0.02 0.15 -0.54 -0.55 8.43 7.51 2k50A12 GLY 39 HA2 0.00 0.05 0.25 -0.51 4.01 3.81 2k50A12 GLY 39 HA3 0.00 0.11 0.25 -0.51 4.01 3.86 2k50A12 ARG 40 H -0.00 0.12 -0.75 -0.55 8.46 7.28 2k50A12 ARG 40 HA -0.02 0.18 0.63 -0.75 4.34 4.38 2k50A12 ARG 40 HB2 -0.01 -0.04 0.02 -0.04 1.90 1.83 2k50A12 ARG 40 HB3 -0.02 -0.10 0.08 -0.04 1.80 1.72 2k50A12 ARG 40 HG2 -0.00 0.04 0.01 -0.04 1.67 1.68 2k50A12 ARG 40 HG3 -0.00 0.13 0.02 -0.04 1.67 1.78 2k50A12 ARG 40 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 2k50A12 ARG 40 HD3 0.01 -0.03 0.01 -0.04 3.22 3.16 2k50A12 GLU 41 H -0.04 0.13 0.13 -0.55 8.60 8.28 2k50A12 GLU 41 HA -0.07 0.10 0.30 -0.75 4.29 3.87 2k50A12 GLU 41 HB2 -0.07 0.07 0.02 -0.04 2.09 2.07 2k50A12 GLU 41 HB3 -0.04 0.02 0.12 -0.04 1.99 2.05 2k50A12 GLU 41 HG2 -0.04 -0.09 0.08 -0.04 2.34 2.25 2k50A12 GLU 41 HG3 -0.08 -0.02 -0.16 -0.04 2.34 2.04 2k50A12 GLY 42 H -0.13 -0.08 -0.30 -0.55 8.43 7.37 2k50A12 GLY 42 HA2 -0.36 -0.15 0.38 -0.51 4.01 3.37 2k50A12 GLY 42 HA3 -0.82 0.25 0.52 -0.51 4.01 3.44 2k50A12 LYS 43 H -0.09 0.04 0.23 -0.55 8.42 8.05 2k50A12 LYS 43 HA -0.04 0.42 0.79 -0.75 4.32 4.74 2k50A12 LYS 43 HB2 0.01 -0.13 -0.06 -0.04 1.87 1.64 2k50A12 LYS 43 HB3 0.01 0.03 -0.18 -0.04 1.79 1.61 2k50A12 LYS 43 HG2 -0.05 0.07 -0.25 -0.04 1.46 1.19 2k50A12 LYS 43 HG3 -0.11 -0.03 -0.65 -0.04 1.46 0.63 2k50A12 LYS 43 HD2 -0.03 -0.06 -0.14 -0.04 1.69 1.42 2k50A12 LYS 43 HD3 -0.02 0.01 -0.15 -0.04 1.68 1.48 2k50A12 LYS 43 HE2 -0.03 0.06 -0.11 -0.04 2.99 2.87 2k50A12 LYS 43 HE3 -0.04 0.01 -0.12 -0.04 2.99 2.80 2k50A12 LEU 44 H 0.11 0.67 0.23 -0.55 8.37 8.84 2k50A12 LEU 44 HA -0.17 0.17 0.71 -0.75 4.35 4.30 2k50A12 LEU 44 HB2 -0.76 0.01 -0.04 -0.04 1.64 0.81 2k50A12 LEU 44 HB3 -0.46 -0.03 -0.09 -0.04 1.64 1.02 2k50A12 LEU 44 HG 0.09 0.15 0.11 -0.04 1.64 1.95 2k50A12 LEU 44 HD13 -0.16 -0.01 -0.11 -0.04 0.93 0.61 2k50A12 LEU 44 HD23 -0.21 -0.01 -0.11 -0.04 0.89 0.53 2k50A12 ALA 45 H -0.14 0.55 0.17 -0.55 8.40 8.43 2k50A12 ALA 45 HA -0.07 0.27 0.87 -0.75 4.34 4.64 2k50A12 ALA 45 HB3 -0.04 0.02 -0.03 -0.04 1.41 1.32 2k50A12 ASN 46 H -0.06 0.45 0.08 -0.55 8.53 8.46 2k50A12 ASN 46 HA -0.03 0.35 1.02 -0.75 4.76 5.35 2k50A12 ASN 46 HB2 -0.06 -0.02 0.12 -0.04 2.88 2.88 2k50A12 ASN 46 HB3 -0.06 -0.01 -0.06 -0.04 2.79 2.62 2k50A12 ASN 46 HD21 -0.09 0.05 -0.16 -0.04 7.03 6.78 2k50A12 ASN 46 HD22 -0.13 0.01 -0.23 -0.04 7.74 7.35 2k50A12 VAL 47 H 0.10 0.74 0.28 -0.55 8.24 8.80 2k50A12 VAL 47 HA -0.01 0.13 1.08 -0.75 4.13 4.58 2k50A12 VAL 47 HB 0.18 -0.04 0.10 -0.04 2.12 2.32 2k50A12 VAL 47 HG13 0.02 -0.01 -0.27 -0.04 0.97 0.68 2k50A12 VAL 47 HG23 -0.28 0.01 -0.15 -0.04 0.95 0.49 2k50A12 ILE 48 H -0.01 0.73 0.36 -0.55 8.25 8.79 2k50A12 ILE 48 HA -0.00 0.27 0.92 -0.75 4.18 4.61 2k50A12 ILE 48 HB -0.01 -0.07 0.32 -0.04 1.89 2.08 2k50A12 ILE 48 HG12 -0.03 0.03 -0.02 -0.04 1.49 1.43 2k50A12 ILE 48 HG13 -0.03 -0.01 -0.01 -0.04 1.21 1.12 2k50A12 ILE 48 HG23 -0.01 0.00 -0.14 -0.04 0.93 0.74 2k50A12 ILE 48 HD13 -0.04 0.00 -0.13 -0.04 0.88 0.67 2k50A12 ILE 49 H 0.00 0.52 0.29 -0.55 8.25 8.52 2k50A12 ILE 49 HA -0.02 0.19 0.91 -0.75 4.18 4.51 2k50A12 ILE 49 HB -0.03 -0.08 -0.45 -0.04 1.89 1.28 2k50A12 ILE 49 HG12 0.01 0.13 0.02 -0.04 1.49 1.60 2k50A12 ILE 49 HG13 -0.01 -0.11 -0.06 -0.04 1.21 1.00 2k50A12 ILE 49 HG23 -0.05 0.00 -0.36 -0.04 0.93 0.47 2k50A12 ILE 49 HD13 -0.01 -0.01 -0.27 -0.04 0.88 0.54 2k50A12 ALA 50 H -0.01 0.85 0.29 -0.55 8.40 8.98 2k50A12 ALA 50 HA -0.00 0.11 1.09 -0.75 4.34 4.77 2k50A12 ALA 50 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38 2k50A12 ASP 51 H -0.00 0.76 0.32 -0.55 8.40 8.93 2k50A12 ASP 51 HA -0.01 0.17 0.95 -0.75 4.63 4.99 2k50A12 ASP 51 HB2 -0.01 0.06 0.23 -0.04 2.71 2.95 2k50A12 ASP 51 HB3 -0.00 0.08 0.22 -0.04 2.70 2.95 2k50A12 ASP 52 H -0.00 0.17 0.18 -0.55 8.40 8.20 2k50A12 ASP 52 HA -0.00 0.13 0.44 -0.75 4.63 4.45 2k50A12 ASP 52 HB2 -0.00 0.04 0.15 -0.04 2.71 2.86 2k50A12 ASP 52 HB3 -0.00 -0.05 0.13 -0.04 2.70 2.73 2k50A12 THR 53 H -0.00 -0.02 -0.26 -0.55 8.28 7.44 2k50A12 THR 53 HA -0.00 0.21 0.48 -0.75 4.39 4.33 2k50A12 THR 53 HB -0.00 0.05 0.15 -0.04 4.32 4.48 2k50A12 THR 53 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.19 2k50A12 GLY 54 H 0.00 0.33 -0.39 -0.55 8.43 7.82 2k50A12 GLY 54 HA2 0.01 0.07 0.27 -0.51 4.01 3.85 2k50A12 GLY 54 HA3 0.01 0.20 0.69 -0.51 4.01 4.40 2k50A12 GLU 55 H 0.02 0.20 0.17 -0.55 8.60 8.44 2k50A12 GLU 55 HA 0.01 0.19 1.25 -0.75 4.29 4.98 2k50A12 GLU 55 HB2 0.00 0.06 -0.09 -0.04 2.09 2.02 2k50A12 GLU 55 HB3 0.00 -0.06 0.03 -0.04 1.99 1.92 2k50A12 GLU 55 HG2 0.01 -0.06 0.08 -0.04 2.34 2.33 2k50A12 GLU 55 HG3 0.02 0.00 0.08 -0.04 2.34 2.40 2k50A12 LEU 56 H 0.01 0.65 0.35 -0.55 8.37 8.84 2k50A12 LEU 56 HA 0.02 0.21 0.84 -0.75 4.35 4.67 2k50A12 LEU 56 HB2 0.02 -0.03 -0.18 -0.04 1.64 1.41 2k50A12 LEU 56 HB3 0.01 -0.04 -0.07 -0.04 1.64 1.49 2k50A12 LEU 56 HG 0.02 0.04 -0.13 -0.04 1.64 1.53 2k50A12 LEU 56 HD13 0.04 0.02 -0.20 -0.04 0.93 0.75 2k50A12 LEU 56 HD23 0.02 -0.02 -0.22 -0.04 0.89 0.63 2k50A12 ARG 57 H 0.02 0.57 0.22 -0.55 8.46 8.71 2k50A12 ARG 57 HA -0.01 0.18 0.92 -0.75 4.34 4.67 2k50A12 ARG 57 HB2 -0.05 0.03 -0.02 -0.04 1.90 1.82 2k50A12 ARG 57 HB3 -0.02 0.03 0.12 -0.04 1.80 1.90 2k50A12 ARG 57 HG2 -0.06 -0.07 -0.28 -0.04 1.67 1.22 2k50A12 ARG 57 HG3 -0.05 0.00 -0.15 -0.04 1.67 1.44 2k50A12 ARG 57 HD2 -0.08 -0.01 -0.11 -0.04 3.22 2.98 2k50A12 ARG 57 HD3 -0.10 0.03 -0.08 -0.04 3.22 3.03 2k50A12 ALA 58 H 0.04 0.71 0.26 -0.55 8.40 8.86 2k50A12 ALA 58 HA -0.01 0.15 0.91 -0.75 4.34 4.63 2k50A12 ALA 58 HB3 0.14 -0.01 0.03 -0.04 1.41 1.53 2k50A12 VAL 59 H -0.17 0.78 0.37 -0.55 8.24 8.67 2k50A12 VAL 59 HA -0.18 0.41 0.95 -0.75 4.13 4.56 2k50A12 VAL 59 HB -0.87 -0.07 0.22 -0.04 2.12 1.35 2k50A12 VAL 59 HG13 -0.97 -0.01 -0.14 -0.04 0.97 -0.19 2k50A12 VAL 59 HG23 -0.40 0.01 -0.12 -0.04 0.95 0.40 2k50A12 PHE 60 H 0.15 0.62 0.18 -0.55 8.34 8.73 2k50A12 PHE 60 HA -0.00 0.09 0.78 -0.75 4.62 4.73 2k50A12 PHE 60 HB2 -0.05 -0.04 0.04 -0.04 3.15 3.06 2k50A12 PHE 60 HB3 0.01 0.04 -0.25 -0.04 3.06 2.83 2k50A12 PHE 60 HD2 0.02 0.16 -0.22 -0.04 7.28 7.20 2k50A12 PHE 60 HE2 0.11 -0.01 -0.17 -0.04 7.38 7.28 2k50A12 PHE 60 HZ 0.06 -0.01 -0.19 -0.04 7.32 7.14 2k50A12 TRP 61 H 0.21 0.22 0.14 -0.55 7.97 7.99 2k50A12 TRP 61 HA 0.13 0.25 0.71 -0.75 4.62 4.95 2k50A12 TRP 61 HB2 0.06 0.01 0.11 -0.04 3.23 3.37 2k50A12 TRP 61 HB3 0.11 -0.05 0.19 -0.04 3.23 3.43 2k50A12 TRP 61 HD1 0.03 0.13 0.16 -0.04 7.22 7.50 2k50A12 TRP 61 HE1 0.57 -0.02 0.04 -0.04 10.20 10.76 2k50A12 TRP 61 HE3 0.29 -0.01 0.08 -0.04 7.59 7.91 2k50A12 TRP 61 HZ2 0.28 0.01 -0.03 -0.04 7.44 7.66 2k50A12 TRP 61 HZ3 -0.08 0.00 -0.07 -0.04 7.13 6.94 2k50A12 TRP 61 HH2 -0.04 0.02 -0.05 -0.04 7.19 7.08 2k50A12 THR 62 H 0.42 0.42 0.33 -0.55 8.28 8.91 2k50A12 THR 62 HA 0.11 0.08 0.32 -0.75 4.39 4.14 2k50A12 THR 62 HB 0.06 -0.23 0.27 -0.04 4.32 4.37 2k50A12 THR 62 HG23 0.14 0.03 0.07 -0.04 1.22 1.42 2k50A12 GLU 63 H 0.19 0.05 -0.38 -0.55 8.60 7.91 2k50A12 GLU 63 HA 0.07 0.11 0.50 -0.75 4.29 4.22 2k50A12 GLU 63 HB2 0.11 -0.04 -0.01 -0.04 2.09 2.11 2k50A12 GLU 63 HB3 0.06 0.19 0.12 -0.04 1.99 2.32 2k50A12 GLU 63 HG2 0.08 -0.12 0.04 -0.04 2.34 2.29 2k50A12 GLU 63 HG3 0.04 0.02 0.07 -0.04 2.34 2.42 2k50A12 ASN 64 H 0.19 0.39 -0.22 -0.55 8.53 8.35 2k50A12 ASN 64 HA 0.14 0.24 0.67 -0.75 4.76 5.06 2k50A12 ASN 64 HB2 0.17 -0.09 0.01 -0.04 2.88 2.93 2k50A12 ASN 64 HB3 0.11 -0.00 0.07 -0.04 2.79 2.93 2k50A12 ASN 64 HD21 0.03 0.16 0.00 -0.04 7.03 7.18 2k50A12 ASN 64 HD22 0.04 0.40 0.03 -0.04 7.74 8.16 2k50A12 ILE 65 H 0.14 0.31 -0.43 -0.55 8.25 7.72 2k50A12 ILE 65 HA 0.09 0.03 0.31 -0.75 4.18 3.86 2k50A12 ILE 65 HB 0.05 0.13 0.02 -0.04 1.89 2.05 2k50A12 ILE 65 HG12 0.11 0.04 -0.26 -0.04 1.49 1.34 2k50A12 ILE 65 HG13 0.04 -0.05 -0.10 -0.04 1.21 1.06 2k50A12 ILE 65 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.74 2k50A12 ILE 65 HD13 0.04 -0.02 -0.23 -0.04 0.88 0.63 2k50A12 LYS 66 H 0.07 0.24 -0.36 -0.55 8.42 7.81 2k50A12 LYS 66 HA 0.01 0.05 0.34 -0.75 4.32 3.97 2k50A12 LYS 66 HB2 0.03 0.01 0.03 -0.04 1.87 1.89 2k50A12 LYS 66 HB3 0.03 0.01 0.07 -0.04 1.79 1.86 2k50A12 LYS 66 HG2 0.08 0.04 -0.00 -0.04 1.46 1.54 2k50A12 LYS 66 HG3 0.07 0.00 -0.17 -0.04 1.46 1.33 2k50A12 LYS 66 HD2 0.04 -0.06 -0.00 -0.04 1.69 1.63 2k50A12 LYS 66 HD3 0.04 -0.02 0.07 -0.04 1.68 1.73 2k50A12 LYS 66 HE2 0.06 0.28 0.11 -0.04 2.99 3.41 2k50A12 LYS 66 HE3 0.06 -0.05 -0.01 -0.04 2.99 2.94 2k50A12 LEU 67 H 0.14 0.40 -0.61 -0.55 8.37 7.74 2k50A12 LEU 67 HA 0.11 0.08 0.43 -0.75 4.35 4.21 2k50A12 LEU 67 HB2 0.52 0.16 0.05 -0.04 1.64 2.32 2k50A12 LEU 67 HB3 0.41 -0.09 0.04 -0.04 1.64 1.95 2k50A12 LEU 67 HG 0.18 -0.00 0.08 -0.04 1.64 1.85 2k50A12 LEU 67 HD13 0.14 0.09 -0.01 -0.04 0.93 1.12 2k50A12 LEU 67 HD23 0.11 -0.03 0.05 -0.04 0.89 0.99 2k50A12 LEU 68 H -0.06 0.42 -0.26 -0.55 8.37 7.92 2k50A12 LEU 68 HA -0.83 -0.01 0.23 -0.75 4.35 2.98 2k50A12 LEU 68 HB2 -0.21 0.16 0.07 -0.04 1.64 1.62 2k50A12 LEU 68 HB3 -0.37 -0.03 -0.00 -0.04 1.64 1.20 2k50A12 LEU 68 HG -0.18 0.03 0.06 -0.04 1.64 1.51 2k50A12 LEU 68 HD13 -0.14 -0.01 -0.04 -0.04 0.93 0.70 2k50A12 LEU 68 HD23 -0.76 -0.03 -0.11 -0.04 0.89 -0.06 2k50A12 LYS 69 H -0.18 0.24 -0.49 -0.55 8.42 7.44 2k50A12 LYS 69 HA -0.23 0.16 0.61 -0.75 4.32 4.11 2k50A12 LYS 69 HB2 -0.08 -0.02 0.10 -0.04 1.87 1.82 2k50A12 LYS 69 HB3 -0.11 -0.05 0.02 -0.04 1.79 1.62 2k50A12 LYS 69 HG2 -0.06 0.19 0.05 -0.04 1.46 1.60 2k50A12 LYS 69 HG3 -0.05 0.02 -0.17 -0.04 1.46 1.22 2k50A12 LYS 69 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2k50A12 LYS 69 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 2k50A12 LYS 69 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.87 2k50A12 LYS 69 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2k50A12 LYS 70 H -0.18 0.40 -0.33 -0.55 8.42 7.76 2k50A12 LYS 70 HA 0.00 0.06 0.55 -0.75 4.32 4.18 2k50A12 LYS 70 HB2 0.20 0.13 0.12 -0.04 1.87 2.28 2k50A12 LYS 70 HB3 0.12 -0.07 0.12 -0.04 1.79 1.92 2k50A12 LYS 70 HG2 0.04 -0.03 0.06 -0.04 1.46 1.49 2k50A12 LYS 70 HG3 0.03 0.07 0.13 -0.04 1.46 1.65 2k50A12 LYS 70 HD2 0.07 -0.03 0.03 -0.04 1.69 1.72 2k50A12 LYS 70 HD3 0.14 -0.07 0.13 -0.04 1.68 1.84 2k50A12 LYS 70 HE2 0.07 0.00 0.15 -0.04 2.99 3.17 2k50A12 LYS 70 HE3 0.10 0.01 0.13 -0.04 2.99 3.19 2k50A12 PHE 71 H -0.47 0.25 -0.34 -0.55 8.34 7.22 2k50A12 PHE 71 HA -0.01 0.16 0.68 -0.75 4.62 4.69 2k50A12 PHE 71 HB2 -0.02 -0.08 0.05 -0.04 3.15 3.06 2k50A12 PHE 71 HB3 -0.00 0.02 -0.18 -0.04 3.06 2.85 2k50A12 PHE 71 HD2 -0.02 0.06 -0.26 -0.04 7.28 7.01 2k50A12 PHE 71 HE2 -0.06 -0.06 -0.25 -0.04 7.38 6.97 2k50A12 PHE 71 HZ -0.54 -0.07 -0.18 -0.04 7.32 6.49 2k50A12 ARG 72 H 0.19 0.08 0.11 -0.55 8.46 8.30 2k50A12 ARG 72 HA -0.04 0.29 0.87 -0.75 4.34 4.71 2k50A12 ARG 72 HB2 0.04 -0.04 -0.05 -0.04 1.90 1.81 2k50A12 ARG 72 HB3 0.01 -0.02 0.04 -0.04 1.80 1.78 2k50A12 ARG 72 HG2 -0.03 0.07 -0.07 -0.04 1.67 1.60 2k50A12 ARG 72 HG3 0.00 -0.01 -0.34 -0.04 1.67 1.29 2k50A12 ARG 72 HD2 -0.01 0.03 -0.06 -0.04 3.22 3.14 2k50A12 ARG 72 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.10 2k50A12 GLU 73 H 0.01 0.19 0.07 -0.55 8.60 8.32 2k50A12 GLU 73 HA 0.07 0.03 0.38 -0.75 4.29 4.02 2k50A12 GLU 73 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.13 2k50A12 GLU 73 HB3 0.00 0.02 0.22 -0.04 1.99 2.19 2k50A12 GLU 73 HG2 0.01 0.22 -0.06 -0.04 2.34 2.47 2k50A12 GLU 73 HG3 0.01 -0.18 -0.17 -0.04 2.34 1.96 2k50A12 GLY 74 H 0.06 0.22 0.22 -0.55 8.43 8.37 2k50A12 GLY 74 HA2 0.01 0.21 0.37 -0.51 4.01 4.09 2k50A12 GLY 74 HA3 0.02 0.08 0.65 -0.51 4.01 4.24 2k50A12 ASP 75 H 0.05 0.15 0.06 -0.55 8.40 8.12 2k50A12 ASP 75 HA 0.01 0.14 0.52 -0.75 4.63 4.55 2k50A12 ASP 75 HB2 0.07 -0.03 0.06 -0.04 2.71 2.76 2k50A12 ASP 75 HB3 0.03 0.08 0.14 -0.04 2.70 2.90 2k50A12 VAL 76 H -0.01 0.21 0.14 -0.55 8.24 8.04 2k50A12 VAL 76 HA -0.05 0.07 0.98 -0.75 4.13 4.38 2k50A12 VAL 76 HB -0.02 -0.02 0.01 -0.04 2.12 2.05 2k50A12 VAL 76 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.72 2k50A12 VAL 76 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 2k50A12 ILE 77 H -0.09 0.64 0.41 -0.55 8.25 8.65 2k50A12 ILE 77 HA -0.08 0.09 1.05 -0.75 4.18 4.47 2k50A12 ILE 77 HB -0.25 0.01 -0.14 -0.04 1.89 1.46 2k50A12 ILE 77 HG12 -0.26 0.00 -0.03 -0.04 1.49 1.16 2k50A12 ILE 77 HG13 -0.18 -0.06 -0.23 -0.04 1.21 0.70 2k50A12 ILE 77 HG23 -0.49 0.01 -0.31 -0.04 0.93 0.09 2k50A12 ILE 77 HD13 -0.67 0.00 -0.21 -0.04 0.88 -0.04 2k50A12 ARG 78 H -0.05 0.66 0.24 -0.55 8.46 8.75 2k50A12 ARG 78 HA -0.03 0.12 1.03 -0.75 4.34 4.71 2k50A12 ARG 78 HB2 -0.02 -0.03 0.01 -0.04 1.90 1.82 2k50A12 ARG 78 HB3 -0.02 0.11 0.24 -0.04 1.80 2.09 2k50A12 ARG 78 HG2 -0.01 -0.05 -0.33 -0.04 1.67 1.23 2k50A12 ARG 78 HG3 -0.01 0.02 -0.17 -0.04 1.67 1.47 2k50A12 ARG 78 HD2 -0.01 -0.00 -0.06 -0.04 3.22 3.10 2k50A12 ARG 78 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.13 2k50A12 ILE 79 H -0.03 0.56 0.21 -0.55 8.25 8.44 2k50A12 ILE 79 HA -0.01 0.11 0.81 -0.75 4.18 4.33 2k50A12 ILE 79 HB -0.03 -0.03 0.12 -0.04 1.89 1.91 2k50A12 ILE 79 HG12 0.06 0.02 -0.18 -0.04 1.49 1.35 2k50A12 ILE 79 HG13 -0.03 -0.03 -0.16 -0.04 1.21 0.95 2k50A12 ILE 79 HG23 -0.11 0.01 -0.26 -0.04 0.93 0.52 2k50A12 ILE 79 HD13 0.05 -0.01 -0.15 -0.04 0.88 0.73 2k50A12 LYS 80 H -0.01 0.50 0.32 -0.55 8.42 8.68 2k50A12 LYS 80 HA -0.00 -0.02 0.50 -0.75 4.32 4.04 2k50A12 LYS 80 HB2 -0.00 -0.00 -0.01 -0.04 1.87 1.82 2k50A12 LYS 80 HB3 0.00 0.08 0.15 -0.04 1.79 1.98 2k50A12 LYS 80 HG2 0.00 0.02 -0.13 -0.04 1.46 1.31 2k50A12 LYS 80 HG3 0.00 -0.05 0.03 -0.04 1.46 1.40 2k50A12 LYS 80 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2k50A12 LYS 80 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2k50A12 LYS 80 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 2k50A12 LYS 80 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 2k50A12 ASP 81 H -0.00 0.07 0.13 -0.55 8.40 8.06 2k50A12 ASP 81 HA 0.00 0.02 0.26 -0.75 4.63 4.16 2k50A12 ASP 81 HB2 0.00 0.13 0.21 -0.04 2.71 3.01 2k50A12 ASP 81 HB3 0.00 -0.00 0.05 -0.04 2.70 2.71 2k50A12 VAL 82 H 0.01 0.21 -0.16 -0.55 8.24 7.74 2k50A12 VAL 82 HA 0.02 0.15 0.72 -0.75 4.13 4.26 2k50A12 VAL 82 HB 0.02 0.00 -0.12 -0.04 2.12 1.98 2k50A12 VAL 82 HG13 -0.05 -0.03 -0.43 -0.04 0.97 0.41 2k50A12 VAL 82 HG23 0.00 -0.03 -0.17 -0.04 0.95 0.71 2k50A12 ASN 83 H 0.07 0.64 0.27 -0.55 8.53 8.95 2k50A12 ASN 83 HA 0.03 0.21 0.97 -0.75 4.76 5.21 2k50A12 ASN 83 HB2 0.08 -0.05 0.19 -0.04 2.88 3.05 2k50A12 ASN 83 HB3 0.02 0.07 -0.08 -0.04 2.79 2.77 2k50A12 ASN 83 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.91 2k50A12 ASN 83 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.65 2k50A12 ILE 84 H 0.03 0.64 0.25 -0.55 8.25 8.62 2k50A12 ILE 84 HA 0.07 0.05 0.82 -0.75 4.18 4.37 2k50A12 ILE 84 HB 0.03 0.18 0.24 -0.04 1.89 2.30 2k50A12 ILE 84 HG12 0.03 0.05 -0.03 -0.04 1.49 1.50 2k50A12 ILE 84 HG13 0.03 -0.05 -0.07 -0.04 1.21 1.09 2k50A12 ILE 84 HG23 0.04 -0.05 -0.38 -0.04 0.93 0.49 2k50A12 ILE 84 HD13 0.04 -0.02 -0.20 -0.04 0.88 0.66 2k50A12 ARG 85 H 0.10 0.50 0.41 -0.55 8.46 8.92 2k50A12 ARG 85 HA 0.01 0.14 0.55 -0.75 4.34 4.29 2k50A12 ARG 85 HB2 0.11 -0.06 0.18 -0.04 1.90 2.08 2k50A12 ARG 85 HB3 0.02 0.01 -0.02 -0.04 1.80 1.77 2k50A12 ARG 85 HG2 0.05 0.05 0.02 -0.04 1.67 1.75 2k50A12 ARG 85 HG3 -0.28 -0.03 -0.02 -0.04 1.67 1.30 2k50A12 ARG 85 HD2 -0.11 0.01 -0.02 -0.04 3.22 3.05 2k50A12 ARG 85 HD3 -0.05 0.05 -0.09 -0.04 3.22 3.08 2k50A12 GLY 86 H 0.08 0.14 0.18 -0.55 8.43 8.28 2k50A12 GLY 86 HA2 0.07 -0.08 0.38 -0.51 4.01 3.87 2k50A12 GLY 86 HA3 0.04 0.09 0.30 -0.51 4.01 3.93 2k50A12 GLY 87 H 0.10 -0.11 0.09 -0.55 8.43 7.96 2k50A12 GLY 87 HA2 0.04 0.29 0.80 -0.51 4.01 4.63 2k50A12 GLY 87 HA3 0.07 -0.00 0.22 -0.51 4.01 3.79 2k50A12 PHE 88 H 0.20 -0.13 0.06 -0.55 8.34 7.92 2k50A12 PHE 88 HA 0.01 0.12 0.53 -0.75 4.62 4.53 2k50A12 PHE 88 HB2 0.02 -0.00 -0.01 -0.04 3.15 3.11 2k50A12 PHE 88 HB3 0.02 0.04 -0.12 -0.04 3.06 2.96 2k50A12 PHE 88 HD2 0.01 -0.04 -0.32 -0.04 7.28 6.88 2k50A12 PHE 88 HE2 0.00 -0.09 -0.06 -0.04 7.38 7.19 2k50A12 PHE 88 HZ 0.00 0.01 -0.05 -0.04 7.32 7.24 2k50A12 GLY 89 H -0.53 0.17 0.07 -0.55 8.43 7.59 2k50A12 GLY 89 HA2 -0.20 0.10 0.44 -0.51 4.01 3.84 2k50A12 GLY 89 HA3 -0.35 0.03 0.36 -0.51 4.01 3.54 2k50A12 GLY 90 H -0.08 0.46 0.13 -0.55 8.43 8.38 2k50A12 GLY 90 HA2 -0.00 0.04 0.29 -0.51 4.01 3.82 2k50A12 GLY 90 HA3 0.03 0.09 0.70 -0.51 4.01 4.33 2k50A12 ARG 91 H 0.48 0.15 -0.02 -0.55 8.46 8.51 2k50A12 ARG 91 HA 0.12 0.15 0.69 -0.75 4.34 4.54 2k50A12 ARG 91 HB2 0.03 -0.06 0.17 -0.04 1.90 2.00 2k50A12 ARG 91 HB3 0.03 0.03 0.09 -0.04 1.80 1.91 2k50A12 ARG 91 HG2 0.07 0.13 0.09 -0.04 1.67 1.92 2k50A12 ARG 91 HG3 0.13 -0.06 0.07 -0.04 1.67 1.77 2k50A12 ARG 91 HD2 0.00 0.01 -0.10 -0.04 3.22 3.10 2k50A12 ARG 91 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.17 2k50A12 LYS 92 H 0.12 0.39 0.27 -0.55 8.42 8.64 2k50A12 LYS 92 HA 0.17 -0.04 0.50 -0.75 4.32 4.20 2k50A12 LYS 92 HB2 0.07 0.06 0.05 -0.04 1.87 2.00 2k50A12 LYS 92 HB3 0.08 -0.27 0.24 -0.04 1.79 1.80 2k50A12 LYS 92 HG2 0.09 0.13 0.01 -0.04 1.46 1.65 2k50A12 LYS 92 HG3 0.07 0.27 0.15 -0.04 1.46 1.91 2k50A12 LYS 92 HD2 0.04 0.05 -0.04 -0.04 1.69 1.70 2k50A12 LYS 92 HD3 0.04 -0.12 0.02 -0.04 1.68 1.59 2k50A12 LYS 92 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 2k50A12 LYS 92 HE3 0.02 0.07 0.05 -0.04 2.99 3.09 2k50A12 GLU 93 H 0.10 -0.07 0.29 -0.55 8.60 8.37 2k50A12 GLU 93 HA 0.04 0.36 1.12 -0.75 4.29 5.05 2k50A12 GLU 93 HB2 0.04 0.10 0.06 -0.04 2.09 2.25 2k50A12 GLU 93 HB3 0.04 0.05 -0.07 -0.04 1.99 1.97 2k50A12 GLU 93 HG2 0.12 -0.24 0.15 -0.04 2.34 2.34 2k50A12 GLU 93 HG3 0.24 -0.01 -0.05 -0.04 2.34 2.48 2k50A12 ALA 94 H 0.03 0.70 0.39 -0.55 8.40 8.97 2k50A12 ALA 94 HA 0.13 0.26 1.12 -0.75 4.34 5.09 2k50A12 ALA 94 HB3 0.03 -0.00 -0.11 -0.04 1.41 1.28 2k50A12 HIS 95 H 0.24 0.74 0.38 -0.55 8.41 9.22 2k50A12 HIS 95 HA 0.10 0.16 1.02 -0.75 4.63 5.16 2k50A12 HIS 95 HB2 0.14 0.02 0.19 -0.04 3.26 3.56 2k50A12 HIS 95 HB3 0.35 0.09 0.06 -0.04 3.20 3.67 2k50A12 HIS 95 HD2 0.09 -0.08 -0.26 -0.04 6.97 6.68 2k50A12 HIS 95 HE1 0.37 0.01 -0.04 -0.04 7.75 8.04 2k50A12 LEU 96 H 0.10 0.39 0.34 -0.55 8.37 8.65 2k50A12 LEU 96 HA 0.00 0.14 0.72 -0.75 4.35 4.47 2k50A12 LEU 96 HB2 -0.10 -0.05 0.20 -0.04 1.64 1.65 2k50A12 LEU 96 HB3 -0.06 0.11 0.06 -0.04 1.64 1.71 2k50A12 LEU 96 HG -0.21 0.07 -0.13 -0.04 1.64 1.33 2k50A12 LEU 96 HD13 -0.44 -0.02 -0.25 -0.04 0.93 0.18 2k50A12 LEU 96 HD23 -0.72 0.01 -0.15 -0.04 0.89 -0.01 2k50A12 MET 97 H 0.02 0.23 0.27 -0.55 8.47 8.43 2k50A12 MET 97 HA 0.02 0.22 0.82 -0.75 4.52 4.82 2k50A12 MET 97 HB2 0.01 -0.04 0.11 -0.04 2.15 2.19 2k50A12 MET 97 HB3 -0.00 0.03 0.13 -0.04 2.03 2.14 2k50A12 MET 97 HG2 0.01 0.04 -0.08 -0.04 2.63 2.55 2k50A12 MET 97 HG3 0.02 -0.02 -0.02 -0.04 2.56 2.50 2k50A12 MET 97 HE3 0.01 -0.01 -0.25 -0.04 2.10 1.81 2k50A12 PRO 98 HA 0.04 -0.00 0.30 -0.51 4.44 4.27 2k50A12 PRO 98 HB2 0.01 0.09 0.01 -0.04 2.28 2.34 2k50A12 PRO 98 HB3 0.00 -0.02 0.14 -0.04 2.02 2.10 2k50A12 PRO 98 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 2k50A12 PRO 98 HG3 -0.03 0.06 0.09 -0.04 2.03 2.11 2k50A12 PRO 98 HD2 -0.02 0.11 0.25 -0.04 3.68 3.98 2k50A12 PRO 98 HD3 -0.04 0.14 0.21 -0.04 3.65 3.91 2k50A12 ARG 99 H 0.01 -0.03 -0.56 -0.55 8.46 7.33 2k50A12 ARG 99 HA 0.02 0.23 0.84 -0.75 4.34 4.68 2k50A12 ARG 99 HB2 0.01 -0.01 -0.03 -0.04 1.90 1.82 2k50A12 ARG 99 HB3 0.01 0.02 0.10 -0.04 1.80 1.89 2k50A12 ARG 99 HG2 0.01 0.07 -0.16 -0.04 1.67 1.55 2k50A12 ARG 99 HG3 0.00 -0.08 -0.11 -0.04 1.67 1.44 2k50A12 ARG 99 HD2 0.00 0.00 -0.03 -0.04 3.22 3.16 2k50A12 ARG 99 HD3 0.01 0.02 -0.01 -0.04 3.22 3.19 2k50A12 SER 100 H 0.02 0.33 -0.10 -0.55 8.46 8.16 2k50A12 SER 100 HA 0.01 0.08 0.54 -0.75 4.49 4.36 2k50A12 SER 100 HB2 -0.01 -0.04 0.23 -0.04 3.95 4.08 2k50A12 SER 100 HB3 -0.02 0.19 0.12 -0.04 3.93 4.17 2k50A12 THR 101 H 0.01 0.23 0.29 -0.55 8.28 8.26 2k50A12 THR 101 HA 0.06 0.16 0.89 -0.75 4.39 4.75 2k50A12 THR 101 HB 0.04 0.00 0.07 -0.04 4.32 4.40 2k50A12 THR 101 HG23 0.03 0.05 -0.14 -0.04 1.22 1.12 2k50A12 VAL 102 H 0.10 0.20 0.18 -0.55 8.24 8.18 2k50A12 VAL 102 HA 0.04 0.21 1.11 -0.75 4.13 4.74 2k50A12 VAL 102 HB 0.06 -0.01 -0.15 -0.04 2.12 1.98 2k50A12 VAL 102 HG13 0.22 -0.02 -0.20 -0.04 0.97 0.93 2k50A12 VAL 102 HG23 0.33 0.00 -0.03 -0.04 0.95 1.21 2k50A12 GLU 103 H 0.01 0.64 0.31 -0.55 8.60 9.01 2k50A12 GLU 103 HA 0.02 0.18 1.01 -0.75 4.29 4.74 2k50A12 GLU 103 HB2 -0.03 0.04 0.01 -0.04 2.09 2.07 2k50A12 GLU 103 HB3 -0.02 0.02 0.00 -0.04 1.99 1.95 2k50A12 GLU 103 HG2 -0.01 0.09 0.17 -0.04 2.34 2.55 2k50A12 GLU 103 HG3 -0.02 -0.07 0.11 -0.04 2.34 2.31 2k50A12 VAL 104 H 0.02 0.19 0.16 -0.55 8.24 8.06 2k50A12 VAL 104 HA -0.02 -0.06 0.68 -0.75 4.13 3.98 2k50A12 VAL 104 HB 0.03 0.11 0.11 -0.04 2.12 2.33 2k50A12 VAL 104 HG13 0.11 0.02 -0.05 -0.04 0.97 1.01 2k50A12 VAL 104 HG23 0.03 0.01 0.16 -0.04 0.95 1.11 2k50A12 LEU 105 H -0.02 0.29 0.31 -0.55 8.37 8.40 2k50A12 LEU 105 HA -0.01 0.08 0.48 -0.75 4.35 4.14 2k50A12 LEU 105 HB2 -0.02 -0.01 -0.08 -0.04 1.64 1.49 2k50A12 LEU 105 HB3 -0.01 -0.17 0.12 -0.04 1.64 1.54 2k50A12 LEU 105 HG -0.03 -0.01 -0.17 -0.04 1.64 1.39 2k50A12 LEU 105 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 2k50A12 LEU 105 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.71 2k50A12 ASP 106 H -0.00 0.00 0.07 -0.55 8.40 7.92 2k50A12 ASP 106 HA 0.00 -0.00 0.39 -0.75 4.63 4.26 2k50A12 ASP 106 HB2 0.00 -0.14 -0.12 -0.04 2.71 2.41 2k50A12 ASP 106 HB3 0.01 0.25 0.30 -0.04 2.70 3.21 2k50A12 PRO 107 HA 0.01 -0.04 0.23 -0.51 4.44 4.14 2k50A12 PRO 107 HB2 0.01 0.07 0.14 -0.04 2.28 2.46 2k50A12 PRO 107 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2k50A12 PRO 107 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 2k50A12 PRO 107 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2k50A12 PRO 107 HD2 0.01 0.07 0.14 -0.04 3.68 3.86 2k50A12 PRO 107 HD3 0.01 0.08 0.19 -0.04 3.65 3.88 2k50A12 LEU 108 H 0.02 -0.05 -0.21 -0.55 8.37 7.59 2k50A12 LEU 108 HA 0.01 0.24 0.21 -0.75 4.35 4.05 2k50A12 LEU 108 HB2 0.01 -0.08 0.00 -0.04 1.64 1.53 2k50A12 LEU 108 HB3 0.03 0.07 -0.00 -0.04 1.64 1.69 2k50A12 LEU 108 HG -0.01 -0.03 -0.04 -0.04 1.64 1.52 2k50A12 LEU 108 HD13 -0.02 -0.04 -0.09 -0.04 0.93 0.73 2k50A12 LEU 108 HD23 -0.02 -0.03 0.05 -0.04 0.89 0.85 2k50A12 GLU 109 H 0.02 0.19 0.18 -0.55 8.60 8.44 2k50A12 GLU 109 HA 0.06 0.09 0.40 -0.75 4.29 4.09 2k50A12 GLU 109 HB2 0.14 -0.00 0.01 -0.04 2.09 2.20 2k50A12 GLU 109 HB3 0.04 0.05 0.17 -0.04 1.99 2.21 2k50A12 GLU 109 HG2 -0.05 0.03 0.14 -0.04 2.34 2.42 2k50A12 GLU 109 HG3 -0.12 -0.09 0.02 -0.04 2.34 2.10 2k50A12 HIS 110 H 0.11 0.04 -0.34 -0.55 8.41 7.68 2k50A12 HIS 110 HA 0.01 0.19 0.51 -0.75 4.63 4.58 2k50A12 HIS 110 HB2 0.01 -0.03 0.01 -0.04 3.26 3.21 2k50A12 HIS 110 HB3 0.01 0.02 0.02 -0.04 3.20 3.21 2k50A12 HIS 110 HD2 0.01 -0.02 -0.37 -0.04 6.97 6.55 2k50A12 HIS 110 HE1 0.01 0.00 -0.02 -0.04 7.75 7.70