============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 8 0.840 14.654 1.854 -6.626 -99.200 -91.000 PHE 15 1.000 24.823 -0.526 -6.667 -99.200 -91.000 HIS 44 0.900 22.213 -23.165 -14.497 -99.200 -91.000 PHE 53 1.000 23.988 -15.695 -17.344 -99.200 -91.000 TRP 76 1.040 22.054 4.267 -6.767 -99.200 -91.000 TRP6 76 1.020 20.144 3.354 -7.895 -99.200 -91.000 HIS 85 0.900 7.247 18.453 -3.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kr4A12 PRO 1 HA 0.01 -0.04 0.16 -0.51 4.44 4.06 2kr4A12 PRO 1 HB2 -0.00 -0.09 0.14 -0.04 2.28 2.28 2kr4A12 PRO 1 HB3 -0.00 -0.05 0.15 -0.04 2.02 2.07 2kr4A12 PRO 1 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 2kr4A12 PRO 1 HG3 -0.00 -0.01 0.07 -0.04 2.03 2.05 2kr4A12 PRO 1 HD2 -0.01 -0.01 0.07 -0.04 3.68 3.69 2kr4A12 PRO 1 HD3 0.00 -0.02 0.09 -0.04 3.65 3.68 2kr4A12 GLY 2 H -0.00 0.07 0.14 -0.55 8.43 8.09 2kr4A12 GLY 2 HA2 0.01 0.17 0.57 -0.51 4.01 4.24 2kr4A12 GLY 2 HA3 0.00 0.00 0.31 -0.51 4.01 3.82 2kr4A12 SER 3 H -0.00 0.01 0.07 -0.55 8.46 7.99 2kr4A12 SER 3 HA -0.00 0.13 0.53 -0.75 4.49 4.40 2kr4A12 SER 3 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 2kr4A12 SER 3 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 2kr4A12 ALA 4 H -0.01 0.15 -0.24 -0.55 8.40 7.75 2kr4A12 ALA 4 HA -0.01 0.08 0.41 -0.75 4.34 4.07 2kr4A12 ALA 4 HB3 -0.02 0.03 -0.08 -0.04 1.41 1.31 2kr4A12 GLU 5 H -0.03 0.17 0.12 -0.55 8.60 8.31 2kr4A12 GLU 5 HA -0.03 0.21 0.77 -0.75 4.29 4.49 2kr4A12 GLU 5 HB2 -0.01 -0.05 -0.00 -0.04 2.09 1.99 2kr4A12 GLU 5 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 2kr4A12 GLU 5 HG2 0.01 0.11 -0.37 -0.04 2.34 2.06 2kr4A12 GLU 5 HG3 0.03 -0.05 -0.06 -0.04 2.34 2.22 2kr4A12 ILE 6 H -0.12 0.15 0.13 -0.55 8.25 7.86 2kr4A12 ILE 6 HA -0.20 0.05 0.52 -0.75 4.18 3.80 2kr4A12 ILE 6 HB -0.37 -0.02 0.05 -0.04 1.89 1.51 2kr4A12 ILE 6 HG12 -0.07 0.08 -0.14 -0.04 1.49 1.31 2kr4A12 ILE 6 HG13 -0.10 0.02 0.01 -0.04 1.21 1.10 2kr4A12 ILE 6 HG23 -0.35 0.01 -0.15 -0.04 0.93 0.39 2kr4A12 ILE 6 HD13 -0.02 -0.01 0.04 -0.04 0.88 0.85 2kr4A12 ASP 7 H -0.23 0.16 0.19 -0.55 8.40 7.97 2kr4A12 ASP 7 HA -0.21 0.09 0.73 -0.75 4.63 4.49 2kr4A12 ASP 7 HB2 -0.08 0.08 0.12 -0.04 2.71 2.79 2kr4A12 ASP 7 HB3 -0.08 0.02 0.18 -0.04 2.70 2.78 2kr4A12 TYR 8 H 0.02 0.21 0.14 -0.55 8.29 8.11 2kr4A12 TYR 8 HA 0.26 0.20 0.67 -0.75 4.56 4.93 2kr4A12 TYR 8 HB2 0.19 0.00 0.11 -0.04 3.06 3.32 2kr4A12 TYR 8 HB3 0.48 -0.02 0.16 -0.04 2.98 3.56 2kr4A12 TYR 8 HD2 0.06 -0.01 -0.05 -0.04 7.15 7.11 2kr4A12 TYR 8 HE2 -0.05 0.04 -0.01 -0.04 6.85 6.79 2kr4A12 SER 9 H 0.13 0.14 -0.14 -0.55 8.46 8.04 2kr4A12 SER 9 HA 0.12 0.13 0.50 -0.75 4.49 4.48 2kr4A12 SER 9 HB2 0.07 -0.00 0.03 -0.04 3.95 4.01 2kr4A12 SER 9 HB3 0.06 0.07 0.10 -0.04 3.93 4.12 2kr4A12 ASP 10 H 0.23 0.03 -0.46 -0.55 8.40 7.65 2kr4A12 ASP 10 HA 0.14 0.10 0.48 -0.75 4.63 4.60 2kr4A12 ASP 10 HB2 0.15 -0.02 0.03 -0.04 2.71 2.83 2kr4A12 ASP 10 HB3 0.35 0.02 -0.03 -0.04 2.70 2.99 2kr4A12 ALA 11 H 0.27 0.34 -0.39 -0.55 8.40 8.06 2kr4A12 ALA 11 HA -0.52 0.01 0.30 -0.75 4.34 3.38 2kr4A12 ALA 11 HB3 -0.13 -0.01 0.03 -0.04 1.41 1.26 2kr4A12 PRO 12 HA -0.19 0.16 0.49 -0.51 4.44 4.40 2kr4A12 PRO 12 HB2 -0.42 -0.11 0.05 -0.04 2.28 1.76 2kr4A12 PRO 12 HB3 -0.32 0.11 0.11 -0.04 2.02 1.89 2kr4A12 PRO 12 HG2 -1.23 -0.12 0.03 -0.04 2.03 0.67 2kr4A12 PRO 12 HG3 -0.99 0.09 0.05 -0.04 2.03 1.14 2kr4A12 PRO 12 HD2 -0.95 0.05 0.18 -0.04 3.68 2.92 2kr4A12 PRO 12 HD3 -0.67 0.21 0.18 -0.04 3.65 3.33 2kr4A12 ASP 13 H -0.16 0.19 0.14 -0.55 8.40 8.03 2kr4A12 ASP 13 HA -0.09 0.15 0.24 -0.75 4.63 4.16 2kr4A12 ASP 13 HB2 -0.11 -0.03 0.09 -0.04 2.71 2.62 2kr4A12 ASP 13 HB3 -0.09 0.05 0.04 -0.04 2.70 2.66 2kr4A12 GLU 14 H -0.25 0.05 -0.30 -0.55 8.60 7.56 2kr4A12 GLU 14 HA -0.09 0.13 0.44 -0.75 4.29 4.02 2kr4A12 GLU 14 HB2 -0.11 0.02 0.07 -0.04 2.09 2.03 2kr4A12 GLU 14 HB3 -0.17 -0.00 0.05 -0.04 1.99 1.83 2kr4A12 GLU 14 HG2 -0.57 -0.09 -0.06 -0.04 2.34 1.57 2kr4A12 GLU 14 HG3 -0.73 0.04 -0.21 -0.04 2.34 1.39 2kr4A12 PHE 15 H -0.17 0.38 -0.39 -0.55 8.34 7.60 2kr4A12 PHE 15 HA -0.13 0.08 0.67 -0.75 4.62 4.49 2kr4A12 PHE 15 HB2 -0.36 0.18 0.02 -0.04 3.15 2.94 2kr4A12 PHE 15 HB3 -0.25 -0.10 0.14 -0.04 3.06 2.80 2kr4A12 PHE 15 HD2 -0.58 0.06 -0.14 -0.04 7.28 6.59 2kr4A12 PHE 15 HE2 -0.39 0.02 -0.04 -0.04 7.38 6.93 2kr4A12 PHE 15 HZ -0.10 0.02 -0.09 -0.04 7.32 7.10 2kr4A12 ARG 16 H -0.02 0.37 -0.38 -0.55 8.46 7.88 2kr4A12 ARG 16 HA 0.00 0.05 0.85 -0.75 4.34 4.49 2kr4A12 ARG 16 HB2 -0.04 0.02 -0.11 -0.04 1.90 1.72 2kr4A12 ARG 16 HB3 -0.01 0.08 -0.31 -0.04 1.80 1.52 2kr4A12 ARG 16 HG2 -0.00 -0.11 -0.58 -0.04 1.67 0.94 2kr4A12 ARG 16 HG3 -0.04 -0.06 -0.54 -0.04 1.67 0.98 2kr4A12 ARG 16 HD2 -0.05 0.06 -0.45 -0.04 3.22 2.74 2kr4A12 ARG 16 HD3 -0.06 -0.11 -0.45 -0.04 3.22 2.57 2kr4A12 ASP 17 H 0.00 0.60 0.21 -0.55 8.40 8.67 2kr4A12 ASP 17 HA -0.02 0.18 0.77 -0.75 4.63 4.81 2kr4A12 ASP 17 HB2 0.04 -0.15 0.12 -0.04 2.71 2.69 2kr4A12 ASP 17 HB3 0.02 -0.04 0.13 -0.04 2.70 2.78 2kr4A12 PRO 18 HA -0.07 0.21 0.51 -0.51 4.44 4.58 2kr4A12 PRO 18 HB2 -0.37 0.07 0.00 -0.04 2.28 1.95 2kr4A12 PRO 18 HB3 -0.24 0.09 0.08 -0.04 2.02 1.91 2kr4A12 PRO 18 HG2 -0.37 -0.02 0.10 -0.04 2.03 1.70 2kr4A12 PRO 18 HG3 -0.50 0.09 0.10 -0.04 2.03 1.67 2kr4A12 PRO 18 HD2 -0.01 -0.05 0.31 -0.04 3.68 3.88 2kr4A12 PRO 18 HD3 -0.10 0.31 0.26 -0.04 3.65 4.07 2kr4A12 LEU 19 H 0.12 0.04 0.01 -0.55 8.37 7.99 2kr4A12 LEU 19 HA 0.21 0.20 0.46 -0.75 4.35 4.47 2kr4A12 LEU 19 HB2 0.34 -0.05 0.12 -0.04 1.64 2.01 2kr4A12 LEU 19 HB3 0.13 -0.05 0.06 -0.04 1.64 1.73 2kr4A12 LEU 19 HG 0.15 0.05 0.03 -0.04 1.64 1.83 2kr4A12 LEU 19 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.87 2kr4A12 LEU 19 HD23 0.05 0.02 -0.04 -0.04 0.89 0.88 2kr4A12 MET 20 H 0.07 -0.06 -0.10 -0.55 8.47 7.83 2kr4A12 MET 20 HA 0.04 0.24 0.57 -0.75 4.52 4.61 2kr4A12 MET 20 HB2 0.04 -0.10 0.04 -0.04 2.15 2.09 2kr4A12 MET 20 HB3 0.04 0.05 0.06 -0.04 2.03 2.14 2kr4A12 MET 20 HG2 0.04 0.11 -0.05 -0.04 2.63 2.68 2kr4A12 MET 20 HG3 0.05 -0.08 -0.16 -0.04 2.56 2.33 2kr4A12 MET 20 HE3 0.03 0.02 -0.06 -0.04 2.10 2.05 2kr4A12 ASP 21 H 0.03 0.02 -0.44 -0.55 8.40 7.47 2kr4A12 ASP 21 HA 0.01 0.16 0.25 -0.75 4.63 4.29 2kr4A12 ASP 21 HB2 0.02 0.04 -0.27 -0.04 2.71 2.46 2kr4A12 ASP 21 HB3 0.03 0.10 -0.09 -0.04 2.70 2.69 2kr4A12 THR 22 H 0.03 -0.08 -0.37 -0.55 8.28 7.31 2kr4A12 THR 22 HA 0.05 0.22 0.69 -0.75 4.39 4.60 2kr4A12 THR 22 HB 0.05 0.16 -0.16 -0.04 4.32 4.33 2kr4A12 THR 22 HG23 0.04 -0.01 -0.21 -0.04 1.22 0.99 2kr4A12 LEU 23 H 0.07 0.15 0.08 -0.55 8.37 8.13 2kr4A12 LEU 23 HA 0.01 0.21 0.54 -0.75 4.35 4.35 2kr4A12 LEU 23 HB2 0.10 0.05 0.13 -0.04 1.64 1.87 2kr4A12 LEU 23 HB3 0.05 -0.02 0.13 -0.04 1.64 1.76 2kr4A12 LEU 23 HG -0.05 0.05 0.02 -0.04 1.64 1.61 2kr4A12 LEU 23 HD13 -0.01 0.01 0.03 -0.04 0.93 0.91 2kr4A12 LEU 23 HD23 -0.12 -0.00 0.01 -0.04 0.89 0.75 2kr4A12 MET 24 H -0.00 0.54 0.36 -0.55 8.47 8.82 2kr4A12 MET 24 HA 0.01 0.06 0.22 -0.75 4.52 4.07 2kr4A12 MET 24 HB2 0.00 -0.12 -0.05 -0.04 2.15 1.93 2kr4A12 MET 24 HB3 0.01 -0.01 -0.02 -0.04 2.03 1.96 2kr4A12 MET 24 HG2 -0.00 0.30 -0.20 -0.04 2.63 2.69 2kr4A12 MET 24 HG3 -0.02 -0.06 -0.29 -0.04 2.56 2.14 2kr4A12 MET 24 HE3 0.02 0.00 -0.26 -0.04 2.10 1.82 2kr4A12 THR 25 H -0.05 0.17 -0.13 -0.55 8.28 7.72 2kr4A12 THR 25 HA -0.09 0.02 0.31 -0.75 4.39 3.87 2kr4A12 THR 25 HB -0.04 0.00 0.09 -0.04 4.32 4.33 2kr4A12 THR 25 HG23 -0.04 0.03 -0.12 -0.04 1.22 1.05 2kr4A12 ASP 26 H -0.02 0.53 -0.53 -0.55 8.40 7.83 2kr4A12 ASP 26 HA -0.02 0.22 0.78 -0.75 4.63 4.86 2kr4A12 ASP 26 HB2 -0.00 -0.06 0.22 -0.04 2.71 2.83 2kr4A12 ASP 26 HB3 -0.00 -0.03 0.14 -0.04 2.70 2.77 2kr4A12 PRO 27 HA -0.00 0.13 0.56 -0.51 4.44 4.62 2kr4A12 PRO 27 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 2kr4A12 PRO 27 HB3 -0.01 0.06 -0.02 -0.04 2.02 2.01 2kr4A12 PRO 27 HG2 -0.02 0.13 0.19 -0.04 2.03 2.29 2kr4A12 PRO 27 HG3 -0.05 -0.02 -0.07 -0.04 2.03 1.86 2kr4A12 PRO 27 HD2 -0.04 0.23 0.06 -0.04 3.68 3.89 2kr4A12 PRO 27 HD3 -0.05 0.03 -0.35 -0.04 3.65 3.24 2kr4A12 VAL 28 H 0.00 0.78 0.39 -0.55 8.24 8.87 2kr4A12 VAL 28 HA 0.00 0.09 0.82 -0.75 4.13 4.29 2kr4A12 VAL 28 HB 0.01 -0.02 -0.08 -0.04 2.12 1.99 2kr4A12 VAL 28 HG13 0.01 0.02 -0.24 -0.04 0.97 0.72 2kr4A12 VAL 28 HG23 0.01 0.01 -0.21 -0.04 0.95 0.71 2kr4A12 ARG 29 H 0.00 0.71 0.25 -0.55 8.46 8.87 2kr4A12 ARG 29 HA 0.00 0.12 0.65 -0.75 4.34 4.36 2kr4A12 ARG 29 HB2 0.00 -0.07 0.08 -0.04 1.90 1.87 2kr4A12 ARG 29 HB3 0.00 0.02 0.10 -0.04 1.80 1.89 2kr4A12 ARG 29 HG2 0.00 0.21 -0.06 -0.04 1.67 1.78 2kr4A12 ARG 29 HG3 0.00 0.01 -0.06 -0.04 1.67 1.58 2kr4A12 ARG 29 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.15 2kr4A12 ARG 29 HD3 0.00 -0.08 -0.03 -0.04 3.22 3.07 2kr4A12 LEU 30 H 0.01 0.72 0.30 -0.55 8.37 8.85 2kr4A12 LEU 30 HA 0.01 0.21 0.70 -0.75 4.35 4.52 2kr4A12 LEU 30 HB2 0.01 -0.06 0.06 -0.04 1.64 1.61 2kr4A12 LEU 30 HB3 0.01 -0.05 0.06 -0.04 1.64 1.62 2kr4A12 LEU 30 HG 0.02 -0.07 -0.07 -0.04 1.64 1.48 2kr4A12 LEU 30 HD13 0.02 0.02 -0.16 -0.04 0.93 0.77 2kr4A12 LEU 30 HD23 0.02 -0.02 -0.26 -0.04 0.89 0.59 2kr4A12 PRO 31 HA 0.00 0.16 0.30 -0.51 4.44 4.40 2kr4A12 PRO 31 HB2 0.01 0.03 0.05 -0.04 2.28 2.32 2kr4A12 PRO 31 HB3 0.01 0.10 0.15 -0.04 2.02 2.24 2kr4A12 PRO 31 HG2 0.01 -0.03 0.10 -0.04 2.03 2.07 2kr4A12 PRO 31 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2kr4A12 PRO 31 HD2 0.01 0.01 0.19 -0.04 3.68 3.86 2kr4A12 PRO 31 HD3 0.01 0.30 0.17 -0.04 3.65 4.09 2kr4A12 SER 32 H 0.01 0.07 -0.21 -0.55 8.46 7.78 2kr4A12 SER 32 HA 0.00 0.15 0.51 -0.75 4.49 4.40 2kr4A12 SER 32 HB2 0.00 -0.09 0.02 -0.04 3.95 3.84 2kr4A12 SER 32 HB3 0.00 0.04 0.13 -0.04 3.93 4.07 2kr4A12 GLY 33 H 0.00 0.44 -0.48 -0.55 8.43 7.85 2kr4A12 GLY 33 HA2 -0.00 0.07 0.27 -0.51 4.01 3.84 2kr4A12 GLY 33 HA3 -0.00 0.11 0.55 -0.51 4.01 4.16 2kr4A12 THR 34 H -0.00 -0.02 -0.36 -0.55 8.28 7.35 2kr4A12 THR 34 HA -0.01 0.10 0.49 -0.75 4.39 4.21 2kr4A12 THR 34 HB 0.00 -0.09 -0.01 -0.04 4.32 4.18 2kr4A12 THR 34 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.13 2kr4A12 VAL 35 H -0.02 0.20 0.20 -0.55 8.24 8.07 2kr4A12 VAL 35 HA 0.00 0.22 0.87 -0.75 4.13 4.47 2kr4A12 VAL 35 HB -0.01 0.01 0.09 -0.04 2.12 2.17 2kr4A12 VAL 35 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.77 2kr4A12 VAL 35 HG23 -0.00 0.02 -0.14 -0.04 0.95 0.78 2kr4A12 MET 36 H 0.01 0.75 0.32 -0.55 8.47 9.01 2kr4A12 MET 36 HA 0.01 0.14 0.73 -0.75 4.52 4.65 2kr4A12 MET 36 HB2 0.04 0.01 -0.12 -0.04 2.15 2.04 2kr4A12 MET 36 HB3 0.03 0.07 -0.03 -0.04 2.03 2.06 2kr4A12 MET 36 HG2 0.09 0.02 -0.01 -0.04 2.63 2.69 2kr4A12 MET 36 HG3 0.06 0.10 0.07 -0.04 2.56 2.75 2kr4A12 MET 36 HE3 0.04 0.04 0.05 -0.04 2.10 2.19 2kr4A12 ASP 37 H 0.04 0.10 0.18 -0.55 8.40 8.17 2kr4A12 ASP 37 HA 0.01 0.22 0.67 -0.75 4.63 4.78 2kr4A12 ASP 37 HB2 0.02 0.07 0.11 -0.04 2.71 2.88 2kr4A12 ASP 37 HB3 0.04 -0.07 0.20 -0.04 2.70 2.83 2kr4A12 ARG 38 H 0.01 0.67 0.31 -0.55 8.46 8.90 2kr4A12 ARG 38 HA 0.02 0.06 0.30 -0.75 4.34 3.96 2kr4A12 ARG 38 HB2 0.01 0.13 0.12 -0.04 1.90 2.12 2kr4A12 ARG 38 HB3 0.01 -0.05 0.18 -0.04 1.80 1.90 2kr4A12 ARG 38 HG2 0.01 -0.02 -0.25 -0.04 1.67 1.38 2kr4A12 ARG 38 HG3 0.01 0.00 -0.00 -0.04 1.67 1.64 2kr4A12 ARG 38 HD2 0.00 0.02 -0.00 -0.04 3.22 3.20 2kr4A12 ARG 38 HD3 0.01 0.00 -0.01 -0.04 3.22 3.17 2kr4A12 SER 39 H 0.02 0.13 -0.08 -0.55 8.46 7.99 2kr4A12 SER 39 HA 0.02 0.12 0.36 -0.75 4.49 4.23 2kr4A12 SER 39 HB2 0.02 -0.03 0.07 -0.04 3.95 3.97 2kr4A12 SER 39 HB3 0.02 0.07 0.04 -0.04 3.93 4.02 2kr4A12 ILE 40 H 0.04 0.04 -0.20 -0.55 8.25 7.57 2kr4A12 ILE 40 HA 0.05 0.11 0.44 -0.75 4.18 4.03 2kr4A12 ILE 40 HB 0.07 -0.01 0.16 -0.04 1.89 2.07 2kr4A12 ILE 40 HG12 0.06 0.10 0.02 -0.04 1.49 1.62 2kr4A12 ILE 40 HG13 0.05 -0.03 -0.00 -0.04 1.21 1.19 2kr4A12 ILE 40 HG23 0.10 0.01 -0.04 -0.04 0.93 0.96 2kr4A12 ILE 40 HD13 0.08 -0.02 0.06 -0.04 0.88 0.96 2kr4A12 ILE 41 H 0.04 0.50 -0.10 -0.55 8.25 8.14 2kr4A12 ILE 41 HA 0.06 0.05 0.47 -0.75 4.18 4.00 2kr4A12 ILE 41 HB 0.04 -0.06 0.01 -0.04 1.89 1.84 2kr4A12 ILE 41 HG12 0.03 0.02 -0.12 -0.04 1.49 1.37 2kr4A12 ILE 41 HG13 0.04 0.02 -0.21 -0.04 1.21 1.02 2kr4A12 ILE 41 HG23 0.03 0.04 -0.04 -0.04 0.93 0.92 2kr4A12 ILE 41 HD13 0.04 -0.01 0.00 -0.04 0.88 0.87 2kr4A12 LEU 42 H 0.03 0.51 -0.06 -0.55 8.37 8.31 2kr4A12 LEU 42 HA 0.03 0.02 0.36 -0.75 4.35 4.01 2kr4A12 LEU 42 HB2 0.01 -0.02 0.07 -0.04 1.64 1.67 2kr4A12 LEU 42 HB3 0.02 0.01 0.10 -0.04 1.64 1.72 2kr4A12 LEU 42 HG 0.02 0.07 0.15 -0.04 1.64 1.85 2kr4A12 LEU 42 HD13 0.01 0.00 -0.16 -0.04 0.93 0.74 2kr4A12 LEU 42 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 2kr4A12 ARG 43 H 0.04 0.46 -0.21 -0.55 8.46 8.18 2kr4A12 ARG 43 HA 0.01 0.03 0.49 -0.75 4.34 4.11 2kr4A12 ARG 43 HB2 0.02 -0.00 0.12 -0.04 1.90 2.00 2kr4A12 ARG 43 HB3 0.04 0.05 0.15 -0.04 1.80 1.99 2kr4A12 ARG 43 HG2 0.02 -0.05 -0.02 -0.04 1.67 1.58 2kr4A12 ARG 43 HG3 0.02 0.02 -0.13 -0.04 1.67 1.53 2kr4A12 ARG 43 HD2 -0.00 0.00 0.12 -0.04 3.22 3.30 2kr4A12 ARG 43 HD3 0.00 -0.02 0.03 -0.04 3.22 3.19 2kr4A12 HIS 44 H 0.11 0.41 -0.16 -0.55 8.41 8.22 2kr4A12 HIS 44 HA -0.03 0.05 0.69 -0.75 4.63 4.58 2kr4A12 HIS 44 HB2 -0.05 -0.00 0.17 -0.04 3.26 3.34 2kr4A12 HIS 44 HB3 -0.02 0.08 0.19 -0.04 3.20 3.40 2kr4A12 HIS 44 HD2 -0.10 -0.02 0.03 -0.04 6.97 6.83 2kr4A12 HIS 44 HE1 -0.05 -0.02 -0.29 -0.04 7.75 7.35 2kr4A12 LEU 45 H 0.07 0.51 0.02 -0.55 8.37 8.43 2kr4A12 LEU 45 HA 0.01 0.26 0.44 -0.75 4.35 4.30 2kr4A12 LEU 45 HB2 0.02 0.04 0.12 -0.04 1.64 1.78 2kr4A12 LEU 45 HB3 0.01 -0.09 -0.03 -0.04 1.64 1.49 2kr4A12 LEU 45 HG 0.07 0.13 -0.01 -0.04 1.64 1.79 2kr4A12 LEU 45 HD13 0.03 -0.06 -0.24 -0.04 0.93 0.61 2kr4A12 LEU 45 HD23 0.04 -0.03 -0.17 -0.04 0.89 0.69 2kr4A12 LEU 46 H -0.01 0.42 -0.26 -0.55 8.37 7.97 2kr4A12 LEU 46 HA -0.02 -0.02 0.43 -0.75 4.35 3.98 2kr4A12 LEU 46 HB2 -0.01 0.02 0.12 -0.04 1.64 1.73 2kr4A12 LEU 46 HB3 -0.02 0.17 0.09 -0.04 1.64 1.84 2kr4A12 LEU 46 HG -0.02 0.02 -0.11 -0.04 1.64 1.49 2kr4A12 LEU 46 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.90 2kr4A12 LEU 46 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 2kr4A12 ASN 47 H -0.11 0.28 -0.42 -0.55 8.53 7.73 2kr4A12 ASN 47 HA -0.08 0.03 0.64 -0.75 4.76 4.60 2kr4A12 ASN 47 HB2 -0.12 -0.03 0.10 -0.04 2.88 2.79 2kr4A12 ASN 47 HB3 -0.29 0.12 0.21 -0.04 2.79 2.78 2kr4A12 ASN 47 HD21 -0.29 0.03 -0.04 -0.04 7.03 6.69 2kr4A12 ASN 47 HD22 -0.11 -0.07 -0.05 -0.04 7.74 7.47 2kr4A12 SER 48 H -0.21 0.69 0.18 -0.55 8.46 8.57 2kr4A12 SER 48 HA -0.07 0.12 0.64 -0.75 4.49 4.43 2kr4A12 SER 48 HB2 -0.22 -0.03 -0.06 -0.04 3.95 3.60 2kr4A12 SER 48 HB3 -0.05 -0.03 -0.08 -0.04 3.93 3.72 2kr4A12 PRO 49 HA 0.01 0.15 0.52 -0.51 4.44 4.61 2kr4A12 PRO 49 HB2 0.01 -0.04 0.25 -0.04 2.28 2.46 2kr4A12 PRO 49 HB3 -0.00 0.02 0.15 -0.04 2.02 2.14 2kr4A12 PRO 49 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 2kr4A12 PRO 49 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 2kr4A12 PRO 49 HD2 -0.02 0.08 0.14 -0.04 3.68 3.84 2kr4A12 PRO 49 HD3 -0.02 0.17 0.15 -0.04 3.65 3.91 2kr4A12 THR 50 H 0.08 0.73 -0.03 -0.55 8.28 8.51 2kr4A12 THR 50 HA 0.06 0.10 0.72 -0.75 4.39 4.51 2kr4A12 THR 50 HB 0.09 -0.03 -0.15 -0.04 4.32 4.19 2kr4A12 THR 50 HG23 0.04 -0.01 -0.38 -0.04 1.22 0.83 2kr4A12 ASP 51 H 0.04 0.58 0.08 -0.55 8.40 8.55 2kr4A12 ASP 51 HA -0.00 0.13 0.51 -0.75 4.63 4.51 2kr4A12 ASP 51 HB2 0.02 0.13 0.05 -0.04 2.71 2.86 2kr4A12 ASP 51 HB3 0.00 -0.22 0.14 -0.04 2.70 2.58 2kr4A12 PRO 52 HA -1.65 0.19 0.28 -0.51 4.44 2.75 2kr4A12 PRO 52 HB2 -0.61 0.01 -0.00 -0.04 2.28 1.64 2kr4A12 PRO 52 HB3 -0.43 0.11 0.09 -0.04 2.02 1.75 2kr4A12 PRO 52 HG2 0.13 -0.03 0.04 -0.04 2.03 2.12 2kr4A12 PRO 52 HG3 -0.00 0.01 -0.04 -0.04 2.03 1.96 2kr4A12 PRO 52 HD2 -0.02 0.02 0.21 -0.04 3.68 3.84 2kr4A12 PRO 52 HD3 -0.10 0.28 0.21 -0.04 3.65 4.00 2kr4A12 PHE 53 H -0.02 -0.13 -0.25 -0.55 8.34 7.40 2kr4A12 PHE 53 HA -0.07 0.26 0.80 -0.75 4.62 4.85 2kr4A12 PHE 53 HB2 -0.06 -0.08 0.02 -0.04 3.15 2.99 2kr4A12 PHE 53 HB3 -0.04 0.06 -0.01 -0.04 3.06 3.03 2kr4A12 PHE 53 HD2 -0.05 -0.02 -0.05 -0.04 7.28 7.12 2kr4A12 PHE 53 HE2 -0.03 -0.03 -0.04 -0.04 7.38 7.25 2kr4A12 PHE 53 HZ -0.02 -0.07 -0.09 -0.04 7.32 7.10 2kr4A12 ASN 54 H 0.06 -0.12 0.01 -0.55 8.53 7.93 2kr4A12 ASN 54 HA 0.04 0.21 0.57 -0.75 4.76 4.83 2kr4A12 ASN 54 HB2 0.03 -0.08 0.08 -0.04 2.88 2.86 2kr4A12 ASN 54 HB3 0.02 0.06 0.06 -0.04 2.79 2.89 2kr4A12 ASN 54 HD21 0.07 -0.12 0.02 -0.04 7.03 6.96 2kr4A12 ASN 54 HD22 0.03 0.06 -0.03 -0.04 7.74 7.76 2kr4A12 ARG 55 H -0.02 0.05 -0.11 -0.55 8.46 7.82 2kr4A12 ARG 55 HA 0.02 0.16 0.23 -0.75 4.34 4.00 2kr4A12 ARG 55 HB2 0.01 0.09 -0.37 -0.04 1.90 1.59 2kr4A12 ARG 55 HB3 0.02 -0.02 0.09 -0.04 1.80 1.85 2kr4A12 ARG 55 HG2 0.02 -0.02 -0.10 -0.04 1.67 1.53 2kr4A12 ARG 55 HG3 0.07 0.02 -0.08 -0.04 1.67 1.65 2kr4A12 ARG 55 HD2 -0.09 -0.11 -0.41 -0.04 3.22 2.57 2kr4A12 ARG 55 HD3 -0.04 0.04 -0.33 -0.04 3.22 2.85 2kr4A12 GLN 56 H 0.02 -0.11 -0.52 -0.55 8.47 7.31 2kr4A12 GLN 56 HA 0.02 0.11 0.63 -0.75 4.36 4.36 2kr4A12 GLN 56 HB2 0.01 0.06 0.07 -0.04 2.15 2.24 2kr4A12 GLN 56 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 2kr4A12 GLN 56 HG2 0.02 -0.19 -0.02 -0.04 2.40 2.16 2kr4A12 GLN 56 HG3 0.02 0.11 -0.24 -0.04 2.39 2.23 2kr4A12 GLN 56 HE21 0.01 0.13 -0.03 -0.04 6.97 7.04 2kr4A12 GLN 56 HE22 0.01 -0.05 -0.00 -0.04 7.69 7.60 2kr4A12 MET 57 H 0.01 0.08 0.15 -0.55 8.47 8.17 2kr4A12 MET 57 HA 0.02 0.29 0.62 -0.75 4.52 4.70 2kr4A12 MET 57 HB2 0.01 -0.08 0.14 -0.04 2.15 2.19 2kr4A12 MET 57 HB3 0.01 0.03 0.05 -0.04 2.03 2.08 2kr4A12 MET 57 HG2 0.01 -0.03 0.06 -0.04 2.63 2.63 2kr4A12 MET 57 HG3 0.01 0.15 0.08 -0.04 2.56 2.77 2kr4A12 MET 57 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2kr4A12 LEU 58 H 0.03 0.72 0.06 -0.55 8.37 8.63 2kr4A12 LEU 58 HA 0.02 0.06 0.69 -0.75 4.35 4.36 2kr4A12 LEU 58 HB2 0.03 0.00 -0.48 -0.04 1.64 1.15 2kr4A12 LEU 58 HB3 0.05 0.07 -0.39 -0.04 1.64 1.32 2kr4A12 LEU 58 HG 0.03 -0.05 -0.20 -0.04 1.64 1.38 2kr4A12 LEU 58 HD13 0.02 -0.03 -0.15 -0.04 0.93 0.73 2kr4A12 LEU 58 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.82 2kr4A12 THR 59 H 0.02 0.20 0.13 -0.55 8.28 8.08 2kr4A12 THR 59 HA 0.01 0.22 0.78 -0.75 4.39 4.65 2kr4A12 THR 59 HB 0.01 -0.02 0.01 -0.04 4.32 4.27 2kr4A12 THR 59 HG23 0.01 -0.04 0.03 -0.04 1.22 1.18 2kr4A12 GLU 60 H 0.01 0.24 0.12 -0.55 8.60 8.42 2kr4A12 GLU 60 HA 0.01 0.08 0.32 -0.75 4.29 3.95 2kr4A12 GLU 60 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 2kr4A12 GLU 60 HB3 0.01 0.05 0.04 -0.04 1.99 2.05 2kr4A12 GLU 60 HG2 0.01 0.01 0.01 -0.04 2.34 2.34 2kr4A12 GLU 60 HG3 0.01 0.00 0.06 -0.04 2.34 2.37 2kr4A12 SER 61 H 0.01 0.05 -0.23 -0.55 8.46 7.74 2kr4A12 SER 61 HA 0.01 0.12 0.39 -0.75 4.49 4.25 2kr4A12 SER 61 HB2 0.01 -0.01 -0.04 -0.04 3.95 3.86 2kr4A12 SER 61 HB3 0.00 0.05 0.07 -0.04 3.93 4.02 2kr4A12 MET 62 H 0.01 0.34 -0.41 -0.55 8.47 7.86 2kr4A12 MET 62 HA 0.01 0.11 0.59 -0.75 4.52 4.47 2kr4A12 MET 62 HB2 0.01 0.07 0.09 -0.04 2.15 2.28 2kr4A12 MET 62 HB3 0.01 -0.05 0.15 -0.04 2.03 2.10 2kr4A12 MET 62 HG2 0.01 -0.09 -0.02 -0.04 2.63 2.49 2kr4A12 MET 62 HG3 0.01 -0.04 0.06 -0.04 2.56 2.54 2kr4A12 MET 62 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 2kr4A12 LEU 63 H 0.01 0.24 -0.24 -0.55 8.37 7.83 2kr4A12 LEU 63 HA 0.01 0.28 0.61 -0.75 4.35 4.49 2kr4A12 LEU 63 HB2 0.01 0.12 0.07 -0.04 1.64 1.79 2kr4A12 LEU 63 HB3 0.01 -0.10 -0.02 -0.04 1.64 1.48 2kr4A12 LEU 63 HG 0.01 0.02 -0.01 -0.04 1.64 1.63 2kr4A12 LEU 63 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 2kr4A12 LEU 63 HD23 0.02 -0.01 -0.18 -0.04 0.89 0.67 2kr4A12 GLU 64 H 0.01 0.25 0.15 -0.55 8.60 8.45 2kr4A12 GLU 64 HA 0.00 0.14 0.64 -0.75 4.29 4.32 2kr4A12 GLU 64 HB2 0.00 0.14 -0.21 -0.04 2.09 1.99 2kr4A12 GLU 64 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 2kr4A12 GLU 64 HG2 0.00 0.05 -0.18 -0.04 2.34 2.17 2kr4A12 GLU 64 HG3 0.00 0.01 0.04 -0.04 2.34 2.36 2kr4A12 PRO 65 HA -0.00 0.09 0.66 -0.51 4.44 4.68 2kr4A12 PRO 65 HB2 -0.00 -0.00 0.04 -0.04 2.28 2.28 2kr4A12 PRO 65 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 2kr4A12 PRO 65 HG2 -0.00 0.05 0.06 -0.04 2.03 2.10 2kr4A12 PRO 65 HG3 0.00 0.01 0.04 -0.04 2.03 2.04 2kr4A12 PRO 65 HD2 0.00 0.13 0.20 -0.04 3.68 3.97 2kr4A12 PRO 65 HD3 0.00 0.15 0.07 -0.04 3.65 3.83 2kr4A12 VAL 66 H -0.01 0.70 0.30 -0.55 8.24 8.68 2kr4A12 VAL 66 HA -0.00 0.19 0.62 -0.75 4.13 4.19 2kr4A12 VAL 66 HB -0.01 -0.05 0.09 -0.04 2.12 2.12 2kr4A12 VAL 66 HG13 0.00 -0.09 -0.06 -0.04 0.97 0.78 2kr4A12 VAL 66 HG23 0.00 0.02 -0.13 -0.04 0.95 0.80 2kr4A12 PRO 67 HA -0.02 0.12 0.53 -0.51 4.44 4.57 2kr4A12 PRO 67 HB2 -0.01 0.04 0.02 -0.04 2.28 2.29 2kr4A12 PRO 67 HB3 -0.01 0.09 0.08 -0.04 2.02 2.14 2kr4A12 PRO 67 HG2 -0.00 -0.04 0.14 -0.04 2.03 2.08 2kr4A12 PRO 67 HG3 -0.00 0.12 0.10 -0.04 2.03 2.20 2kr4A12 PRO 67 HD2 -0.00 0.07 0.30 -0.04 3.68 4.00 2kr4A12 PRO 67 HD3 -0.00 0.43 0.27 -0.04 3.65 4.30 2kr4A12 GLU 68 H -0.00 0.23 0.03 -0.55 8.60 8.31 2kr4A12 GLU 68 HA 0.00 0.11 0.32 -0.75 4.29 3.96 2kr4A12 GLU 68 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 2kr4A12 GLU 68 HB3 0.01 0.04 0.10 -0.04 1.99 2.09 2kr4A12 GLU 68 HG2 0.00 -0.05 0.06 -0.04 2.34 2.31 2kr4A12 GLU 68 HG3 0.01 0.03 -0.11 -0.04 2.34 2.23 2kr4A12 LEU 69 H -0.01 0.08 -0.38 -0.55 8.37 7.51 2kr4A12 LEU 69 HA 0.02 0.13 0.67 -0.75 4.35 4.41 2kr4A12 LEU 69 HB2 -0.01 0.03 0.05 -0.04 1.64 1.67 2kr4A12 LEU 69 HB3 -0.01 0.04 -0.00 -0.04 1.64 1.63 2kr4A12 LEU 69 HG 0.03 -0.07 -0.06 -0.04 1.64 1.50 2kr4A12 LEU 69 HD13 0.03 0.03 -0.02 -0.04 0.93 0.93 2kr4A12 LEU 69 HD23 0.14 0.03 -0.04 -0.04 0.89 0.98 2kr4A12 LYS 70 H -0.05 0.28 -0.10 -0.55 8.42 8.00 2kr4A12 LYS 70 HA -0.13 0.04 0.41 -0.75 4.32 3.88 2kr4A12 LYS 70 HB2 -0.05 0.08 0.22 -0.04 1.87 2.09 2kr4A12 LYS 70 HB3 -0.04 0.01 0.24 -0.04 1.79 1.96 2kr4A12 LYS 70 HG2 -0.05 -0.05 -0.02 -0.04 1.46 1.30 2kr4A12 LYS 70 HG3 -0.07 0.09 0.20 -0.04 1.46 1.65 2kr4A12 LYS 70 HD2 -0.03 0.00 0.16 -0.04 1.69 1.78 2kr4A12 LYS 70 HD3 -0.02 -0.04 0.04 -0.04 1.68 1.62 2kr4A12 LYS 70 HE2 -0.03 -0.05 0.03 -0.04 2.99 2.90 2kr4A12 LYS 70 HE3 -0.03 0.12 0.10 -0.04 2.99 3.14 2kr4A12 GLU 71 H -0.04 0.62 -0.04 -0.55 8.60 8.59 2kr4A12 GLU 71 HA -0.04 0.04 0.48 -0.75 4.29 4.02 2kr4A12 GLU 71 HB2 -0.01 0.07 0.07 -0.04 2.09 2.17 2kr4A12 GLU 71 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.95 2kr4A12 GLU 71 HG2 -0.02 0.03 0.09 -0.04 2.34 2.39 2kr4A12 GLU 71 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.26 2kr4A12 GLN 72 H -0.06 0.21 -0.45 -0.55 8.47 7.62 2kr4A12 GLN 72 HA 0.02 0.06 0.65 -0.75 4.36 4.33 2kr4A12 GLN 72 HB2 -0.00 0.10 0.23 -0.04 2.15 2.44 2kr4A12 GLN 72 HB3 0.18 -0.05 0.05 -0.04 2.02 2.15 2kr4A12 GLN 72 HG2 0.08 -0.05 0.06 -0.04 2.40 2.45 2kr4A12 GLN 72 HG3 0.04 0.09 0.09 -0.04 2.39 2.56 2kr4A12 GLN 72 HE21 0.06 0.46 -0.01 -0.04 6.97 7.44 2kr4A12 GLN 72 HE22 0.07 -0.08 -0.05 -0.04 7.69 7.60 2kr4A12 ILE 73 H -0.37 0.68 0.01 -0.55 8.25 8.02 2kr4A12 ILE 73 HA -0.75 0.00 0.46 -0.75 4.18 3.14 2kr4A12 ILE 73 HB -0.31 0.13 0.25 -0.04 1.89 1.92 2kr4A12 ILE 73 HG12 -1.10 -0.04 0.08 -0.04 1.49 0.39 2kr4A12 ILE 73 HG13 -1.23 0.09 0.07 -0.04 1.21 0.10 2kr4A12 ILE 73 HG23 -0.21 -0.03 -0.04 -0.04 0.93 0.61 2kr4A12 ILE 73 HD13 -0.22 -0.04 -0.06 -0.04 0.88 0.52 2kr4A12 GLN 74 H -0.12 0.58 -0.04 -0.55 8.47 8.34 2kr4A12 GLN 74 HA -0.05 0.02 0.40 -0.75 4.36 3.98 2kr4A12 GLN 74 HB2 -0.03 -0.02 0.09 -0.04 2.15 2.15 2kr4A12 GLN 74 HB3 -0.05 0.04 0.14 -0.04 2.02 2.10 2kr4A12 GLN 74 HG2 -0.03 -0.04 0.04 -0.04 2.40 2.33 2kr4A12 GLN 74 HG3 -0.04 0.07 0.17 -0.04 2.39 2.55 2kr4A12 GLN 74 HE21 -0.01 0.48 0.17 -0.04 6.97 7.57 2kr4A12 GLN 74 HE22 0.00 -0.07 -0.01 -0.04 7.69 7.57 2kr4A12 ALA 75 H -0.00 0.30 -0.36 -0.55 8.40 7.79 2kr4A12 ALA 75 HA 0.02 0.04 0.56 -0.75 4.34 4.20 2kr4A12 ALA 75 HB3 0.05 0.04 0.15 -0.04 1.41 1.60 2kr4A12 TRP 76 H 0.20 0.59 -0.06 -0.55 7.97 8.16 2kr4A12 TRP 76 HA 0.05 0.00 0.47 -0.75 4.62 4.38 2kr4A12 TRP 76 HB2 0.17 0.03 0.14 -0.04 3.23 3.53 2kr4A12 TRP 76 HB3 -0.03 0.10 0.22 -0.04 3.23 3.47 2kr4A12 TRP 76 HD1 0.14 -0.01 0.02 -0.04 7.22 7.33 2kr4A12 TRP 76 HE1 0.08 0.02 -0.02 -0.04 10.20 10.23 2kr4A12 TRP 76 HE3 -0.12 0.07 -0.11 -0.04 7.59 7.39 2kr4A12 TRP 76 HZ2 0.10 0.09 -0.24 -0.04 7.44 7.34 2kr4A12 TRP 76 HZ3 -0.10 -0.02 -0.02 -0.04 7.13 6.95 2kr4A12 TRP 76 HH2 0.21 -0.08 -0.11 -0.04 7.19 7.17 2kr4A12 MET 77 H 0.15 0.65 -0.05 -0.55 8.47 8.68 2kr4A12 MET 77 HA -0.20 -0.01 0.39 -0.75 4.52 3.95 2kr4A12 MET 77 HB2 -0.05 0.09 0.15 -0.04 2.15 2.29 2kr4A12 MET 77 HB3 -0.08 -0.02 0.02 -0.04 2.03 1.90 2kr4A12 MET 77 HG2 -0.94 -0.05 0.02 -0.04 2.63 1.62 2kr4A12 MET 77 HG3 -0.00 0.09 0.07 -0.04 2.56 2.67 2kr4A12 MET 77 HE3 -0.09 0.00 -0.01 -0.04 2.10 1.96 2kr4A12 ARG 78 H -0.02 0.39 -0.30 -0.55 8.46 7.98 2kr4A12 ARG 78 HA -0.01 0.02 0.50 -0.75 4.34 4.09 2kr4A12 ARG 78 HB2 -0.01 0.04 0.16 -0.04 1.90 2.06 2kr4A12 ARG 78 HB3 -0.01 0.12 0.22 -0.04 1.80 2.09 2kr4A12 ARG 78 HG2 -0.02 -0.01 -0.13 -0.04 1.67 1.47 2kr4A12 ARG 78 HG3 -0.01 -0.03 0.06 -0.04 1.67 1.65 2kr4A12 ARG 78 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 2kr4A12 ARG 78 HD3 -0.00 0.00 0.02 -0.04 3.22 3.20 2kr4A12 GLU 79 H -0.08 0.58 -0.03 -0.55 8.60 8.52 2kr4A12 GLU 79 HA -0.07 0.00 0.45 -0.75 4.29 3.91 2kr4A12 GLU 79 HB2 -0.18 0.10 0.20 -0.04 2.09 2.17 2kr4A12 GLU 79 HB3 -0.11 -0.05 0.06 -0.04 1.99 1.85 2kr4A12 GLU 79 HG2 -0.02 -0.04 0.06 -0.04 2.34 2.29 2kr4A12 GLU 79 HG3 -0.01 0.15 0.07 -0.04 2.34 2.52 2kr4A12 LYS 80 H -0.37 0.58 -0.16 -0.55 8.42 7.91 2kr4A12 LYS 80 HA -0.26 0.00 0.39 -0.75 4.32 3.70 2kr4A12 LYS 80 HB2 -0.26 0.15 0.09 -0.04 1.87 1.82 2kr4A12 LYS 80 HB3 -0.23 -0.06 0.07 -0.04 1.79 1.54 2kr4A12 LYS 80 HG2 -1.60 0.15 0.01 -0.04 1.46 -0.02 2kr4A12 LYS 80 HG3 -1.63 -0.07 -0.05 -0.04 1.46 -0.34 2kr4A12 LYS 80 HD2 -0.38 -0.00 -0.03 -0.04 1.69 1.23 2kr4A12 LYS 80 HD3 -0.54 -0.02 -0.05 -0.04 1.68 1.03 2kr4A12 LYS 80 HE2 -0.09 -0.03 0.00 -0.04 2.99 2.83 2kr4A12 LYS 80 HE3 -0.17 0.01 0.07 -0.04 2.99 2.86 2kr4A12 GLN 81 H -0.09 0.42 -0.56 -0.55 8.47 7.69 2kr4A12 GLN 81 HA -0.05 0.05 0.70 -0.75 4.36 4.31 2kr4A12 GLN 81 HB2 -0.01 0.01 0.13 -0.04 2.15 2.24 2kr4A12 GLN 81 HB3 -0.03 0.20 0.14 -0.04 2.02 2.30 2kr4A12 GLN 81 HG2 -0.01 -0.04 0.04 -0.04 2.40 2.36 2kr4A12 GLN 81 HG3 -0.02 -0.03 0.15 -0.04 2.39 2.45 2kr4A12 GLN 81 HE21 -0.01 0.05 0.03 -0.04 6.97 7.01 2kr4A12 GLN 81 HE22 0.00 -0.04 0.03 -0.04 7.69 7.64 2kr4A12 SER 82 H -0.07 0.56 -0.12 -0.55 8.46 8.29 2kr4A12 SER 82 HA -0.03 0.03 0.25 -0.75 4.49 3.98 2kr4A12 SER 82 HB2 -0.03 -0.06 0.15 -0.04 3.95 3.97 2kr4A12 SER 82 HB3 -0.04 -0.00 0.17 -0.04 3.93 4.01 2kr4A12 SER 83 H -0.05 0.16 -0.64 -0.55 8.46 7.39 2kr4A12 SER 83 HA -0.05 0.06 0.56 -0.75 4.49 4.32 2kr4A12 SER 83 HB2 -0.04 -0.04 -0.01 -0.04 3.95 3.82 2kr4A12 SER 83 HB3 -0.05 -0.01 0.04 -0.04 3.93 3.87 2kr4A12 ASP 84 H -0.02 0.38 -0.13 -0.55 8.40 8.08 2kr4A12 ASP 84 HA 0.03 0.05 0.36 -0.75 4.63 4.31 2kr4A12 ASP 84 HB2 -0.01 0.06 -0.24 -0.04 2.71 2.48 2kr4A12 ASP 84 HB3 -0.05 0.04 0.05 -0.04 2.70 2.69 2kr4A12 HIS 85 H -0.12 0.49 0.29 -0.55 8.41 8.53 2kr4A12 HIS 85 HA -0.02 0.10 0.27 -0.75 4.63 4.22 2kr4A12 HIS 85 HB2 -0.01 -0.02 0.07 -0.04 3.26 3.26 2kr4A12 HIS 85 HB3 -0.01 0.12 -0.12 -0.04 3.20 3.14 2kr4A12 HIS 85 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.93 2kr4A12 HIS 85 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68