============================================================================= 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 14.374 1.122 -7.351 -99.200 -91.000 PHE 15 1.000 24.420 -0.626 -6.932 -99.200 -91.000 HIS 44 0.900 21.734 -23.064 -14.179 -99.200 -91.000 PHE 53 1.000 24.252 -15.404 -16.203 -99.200 -91.000 TRP 76 1.040 21.644 4.284 -6.835 -99.200 -91.000 TRP6 76 1.020 19.841 3.232 -8.021 -99.200 -91.000 HIS 85 0.900 4.706 14.671 -2.464 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kr4A3 PRO 1 HA 0.01 0.04 0.20 -0.51 4.44 4.19 2kr4A3 PRO 1 HB2 0.01 -0.29 0.07 -0.04 2.28 2.03 2kr4A3 PRO 1 HB3 0.01 0.08 0.00 -0.04 2.02 2.07 2kr4A3 PRO 1 HG2 0.02 -0.04 0.05 -0.04 2.03 2.02 2kr4A3 PRO 1 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 2kr4A3 PRO 1 HD2 0.02 0.01 0.04 -0.04 3.68 3.71 2kr4A3 PRO 1 HD3 0.02 0.05 0.04 -0.04 3.65 3.71 2kr4A3 GLY 2 H 0.02 0.04 0.14 -0.55 8.43 8.08 2kr4A3 GLY 2 HA2 0.00 0.03 0.32 -0.51 4.01 3.85 2kr4A3 GLY 2 HA3 0.01 0.19 0.70 -0.51 4.01 4.40 2kr4A3 SER 3 H 0.00 -0.22 0.10 -0.55 8.46 7.79 2kr4A3 SER 3 HA -0.01 0.25 0.72 -0.75 4.49 4.69 2kr4A3 SER 3 HB2 0.00 -0.08 -0.03 -0.04 3.95 3.80 2kr4A3 SER 3 HB3 -0.00 0.06 -0.02 -0.04 3.93 3.92 2kr4A3 ALA 4 H 0.00 -0.25 0.20 -0.55 8.40 7.80 2kr4A3 ALA 4 HA -0.02 0.26 0.76 -0.75 4.34 4.58 2kr4A3 ALA 4 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 2kr4A3 GLU 5 H 0.00 -0.28 0.12 -0.55 8.60 7.89 2kr4A3 GLU 5 HA 0.04 0.10 0.49 -0.75 4.29 4.16 2kr4A3 GLU 5 HB2 0.00 -0.02 0.04 -0.04 2.09 2.07 2kr4A3 GLU 5 HB3 0.11 0.11 0.07 -0.04 1.99 2.23 2kr4A3 GLU 5 HG2 0.11 0.09 0.05 -0.04 2.34 2.55 2kr4A3 GLU 5 HG3 0.07 0.05 0.01 -0.04 2.34 2.43 2kr4A3 ILE 6 H -0.23 0.09 0.13 -0.55 8.25 7.69 2kr4A3 ILE 6 HA -0.23 0.15 0.56 -0.75 4.18 3.90 2kr4A3 ILE 6 HB -0.44 -0.04 -0.01 -0.04 1.89 1.36 2kr4A3 ILE 6 HG12 -0.10 0.21 -0.14 -0.04 1.49 1.43 2kr4A3 ILE 6 HG13 -0.12 -0.00 -0.05 -0.04 1.21 1.00 2kr4A3 ILE 6 HG23 -0.27 0.00 -0.20 -0.04 0.93 0.42 2kr4A3 ILE 6 HD13 -0.05 0.02 -0.08 -0.04 0.88 0.74 2kr4A3 ASP 7 H -0.21 0.20 0.07 -0.55 8.40 7.91 2kr4A3 ASP 7 HA -0.14 0.10 0.58 -0.75 4.63 4.41 2kr4A3 ASP 7 HB2 -0.07 0.08 0.11 -0.04 2.71 2.78 2kr4A3 ASP 7 HB3 -0.06 0.03 0.22 -0.04 2.70 2.84 2kr4A3 TYR 8 H -0.15 0.37 0.14 -0.55 8.29 8.10 2kr4A3 TYR 8 HA 0.27 0.09 0.28 -0.75 4.56 4.45 2kr4A3 TYR 8 HB2 0.19 0.00 0.13 -0.04 3.06 3.35 2kr4A3 TYR 8 HB3 0.46 -0.03 0.17 -0.04 2.98 3.54 2kr4A3 TYR 8 HD2 0.09 -0.01 -0.03 -0.04 7.15 7.17 2kr4A3 TYR 8 HE2 -0.04 0.01 0.00 -0.04 6.85 6.79 2kr4A3 SER 9 H 0.12 0.27 -0.69 -0.55 8.46 7.62 2kr4A3 SER 9 HA 0.12 0.11 0.46 -0.75 4.49 4.42 2kr4A3 SER 9 HB2 0.07 0.04 0.02 -0.04 3.95 4.04 2kr4A3 SER 9 HB3 0.06 0.04 0.08 -0.04 3.93 4.07 2kr4A3 ASP 10 H 0.26 0.07 -0.39 -0.55 8.40 7.80 2kr4A3 ASP 10 HA 0.15 0.11 0.50 -0.75 4.63 4.64 2kr4A3 ASP 10 HB2 0.18 0.00 0.04 -0.04 2.71 2.89 2kr4A3 ASP 10 HB3 0.43 -0.02 -0.04 -0.04 2.70 3.03 2kr4A3 ALA 11 H 0.26 0.33 -0.38 -0.55 8.40 8.07 2kr4A3 ALA 11 HA -0.85 0.00 0.32 -0.75 4.34 3.06 2kr4A3 ALA 11 HB3 -0.11 -0.02 0.03 -0.04 1.41 1.28 2kr4A3 PRO 12 HA -0.24 0.16 0.48 -0.51 4.44 4.33 2kr4A3 PRO 12 HB2 -0.49 -0.10 0.06 -0.04 2.28 1.71 2kr4A3 PRO 12 HB3 -0.42 0.12 0.12 -0.04 2.02 1.80 2kr4A3 PRO 12 HG2 -1.60 -0.12 0.03 -0.04 2.03 0.30 2kr4A3 PRO 12 HG3 -1.28 0.09 0.06 -0.04 2.03 0.85 2kr4A3 PRO 12 HD2 -1.16 0.03 0.19 -0.04 3.68 2.70 2kr4A3 PRO 12 HD3 -0.95 0.22 0.19 -0.04 3.65 3.07 2kr4A3 ASP 13 H -0.17 0.19 0.15 -0.55 8.40 8.02 2kr4A3 ASP 13 HA -0.09 0.15 0.25 -0.75 4.63 4.18 2kr4A3 ASP 13 HB2 -0.10 -0.03 0.09 -0.04 2.71 2.63 2kr4A3 ASP 13 HB3 -0.08 0.04 0.04 -0.04 2.70 2.67 2kr4A3 GLU 14 H -0.22 0.05 -0.28 -0.55 8.60 7.60 2kr4A3 GLU 14 HA -0.06 0.15 0.45 -0.75 4.29 4.07 2kr4A3 GLU 14 HB2 -0.04 0.02 0.07 -0.04 2.09 2.10 2kr4A3 GLU 14 HB3 -0.12 0.00 0.05 -0.04 1.99 1.89 2kr4A3 GLU 14 HG2 -0.45 -0.09 -0.06 -0.04 2.34 1.70 2kr4A3 GLU 14 HG3 -0.27 0.03 -0.22 -0.04 2.34 1.84 2kr4A3 PHE 15 H -0.11 0.36 -0.44 -0.55 8.34 7.60 2kr4A3 PHE 15 HA -0.12 0.07 0.62 -0.75 4.62 4.44 2kr4A3 PHE 15 HB2 -0.30 0.23 -0.01 -0.04 3.15 3.02 2kr4A3 PHE 15 HB3 -0.21 -0.13 0.09 -0.04 3.06 2.77 2kr4A3 PHE 15 HD2 -0.48 0.04 -0.17 -0.04 7.28 6.63 2kr4A3 PHE 15 HE2 -0.36 0.02 -0.03 -0.04 7.38 6.97 2kr4A3 PHE 15 HZ -0.10 0.04 -0.15 -0.04 7.32 7.06 2kr4A3 ARG 16 H 0.00 0.33 -0.42 -0.55 8.46 7.82 2kr4A3 ARG 16 HA 0.02 0.13 0.47 -0.75 4.34 4.21 2kr4A3 ARG 16 HB2 -0.03 0.12 -0.12 -0.04 1.90 1.83 2kr4A3 ARG 16 HB3 0.00 -0.03 -0.40 -0.04 1.80 1.33 2kr4A3 ARG 16 HG2 0.01 -0.13 -0.48 -0.04 1.67 1.03 2kr4A3 ARG 16 HG3 -0.03 0.02 -0.36 -0.04 1.67 1.26 2kr4A3 ARG 16 HD2 -0.04 -0.10 -0.21 -0.04 3.22 2.84 2kr4A3 ARG 16 HD3 -0.00 0.21 -0.24 -0.04 3.22 3.15 2kr4A3 ASP 17 H 0.02 0.38 0.15 -0.55 8.40 8.40 2kr4A3 ASP 17 HA -0.01 0.25 0.81 -0.75 4.63 4.92 2kr4A3 ASP 17 HB2 0.04 -0.01 0.13 -0.04 2.71 2.83 2kr4A3 ASP 17 HB3 0.06 -0.04 0.18 -0.04 2.70 2.85 2kr4A3 PRO 18 HA -0.06 0.14 0.20 -0.51 4.44 4.21 2kr4A3 PRO 18 HB2 -0.34 0.06 0.03 -0.04 2.28 1.99 2kr4A3 PRO 18 HB3 -0.22 0.07 0.08 -0.04 2.02 1.91 2kr4A3 PRO 18 HG2 -1.37 -0.02 0.06 -0.04 2.03 0.66 2kr4A3 PRO 18 HG3 -0.54 0.08 0.08 -0.04 2.03 1.62 2kr4A3 PRO 18 HD2 -0.15 -0.01 0.27 -0.04 3.68 3.75 2kr4A3 PRO 18 HD3 -0.16 0.32 0.22 -0.04 3.65 3.99 2kr4A3 LEU 19 H 0.27 -0.04 -0.34 -0.55 8.37 7.71 2kr4A3 LEU 19 HA 0.23 0.21 0.69 -0.75 4.35 4.72 2kr4A3 LEU 19 HB2 0.21 0.03 0.04 -0.04 1.64 1.88 2kr4A3 LEU 19 HB3 0.19 -0.14 0.09 -0.04 1.64 1.73 2kr4A3 LEU 19 HG 0.06 0.03 -0.24 -0.04 1.64 1.44 2kr4A3 LEU 19 HD13 0.01 0.03 0.02 -0.04 0.93 0.95 2kr4A3 LEU 19 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 2kr4A3 MET 20 H 0.10 -0.03 -0.02 -0.55 8.47 7.97 2kr4A3 MET 20 HA 0.05 0.20 0.48 -0.75 4.52 4.50 2kr4A3 MET 20 HB2 0.05 -0.06 0.07 -0.04 2.15 2.18 2kr4A3 MET 20 HB3 0.05 0.05 0.07 -0.04 2.03 2.15 2kr4A3 MET 20 HG2 0.06 -0.11 -0.05 -0.04 2.63 2.49 2kr4A3 MET 20 HG3 0.04 -0.01 -0.01 -0.04 2.56 2.55 2kr4A3 MET 20 HE3 0.03 -0.00 -0.05 -0.04 2.10 2.03 2kr4A3 ASP 21 H 0.04 0.36 -0.10 -0.55 8.40 8.15 2kr4A3 ASP 21 HA 0.01 0.04 0.16 -0.75 4.63 4.09 2kr4A3 ASP 21 HB2 0.03 0.05 -0.26 -0.04 2.71 2.49 2kr4A3 ASP 21 HB3 0.03 0.12 -0.08 -0.04 2.70 2.73 2kr4A3 THR 22 H 0.04 0.01 -0.38 -0.55 8.28 7.40 2kr4A3 THR 22 HA 0.06 0.20 0.70 -0.75 4.39 4.59 2kr4A3 THR 22 HB 0.06 0.14 -0.22 -0.04 4.32 4.26 2kr4A3 THR 22 HG23 0.06 0.00 -0.18 -0.04 1.22 1.05 2kr4A3 LEU 23 H 0.09 0.15 0.07 -0.55 8.37 8.13 2kr4A3 LEU 23 HA 0.02 0.21 0.25 -0.75 4.35 4.08 2kr4A3 LEU 23 HB2 0.10 0.03 0.14 -0.04 1.64 1.86 2kr4A3 LEU 23 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 2kr4A3 LEU 23 HG -0.00 0.04 -0.00 -0.04 1.64 1.63 2kr4A3 LEU 23 HD13 -0.04 0.00 0.02 -0.04 0.93 0.87 2kr4A3 LEU 23 HD23 -0.15 0.02 0.03 -0.04 0.89 0.75 2kr4A3 MET 24 H -0.01 0.61 0.35 -0.55 8.47 8.87 2kr4A3 MET 24 HA 0.01 0.10 0.48 -0.75 4.52 4.35 2kr4A3 MET 24 HB2 0.00 -0.12 -0.03 -0.04 2.15 1.96 2kr4A3 MET 24 HB3 0.01 -0.00 0.04 -0.04 2.03 2.03 2kr4A3 MET 24 HG2 -0.02 0.33 0.00 -0.04 2.63 2.90 2kr4A3 MET 24 HG3 -0.04 -0.09 -0.25 -0.04 2.56 2.14 2kr4A3 MET 24 HE3 0.01 0.00 -0.21 -0.04 2.10 1.86 2kr4A3 THR 25 H -0.08 0.15 -0.03 -0.55 8.28 7.77 2kr4A3 THR 25 HA -0.11 0.01 0.33 -0.75 4.39 3.86 2kr4A3 THR 25 HB -0.05 -0.00 0.09 -0.04 4.32 4.31 2kr4A3 THR 25 HG23 -0.06 0.02 -0.20 -0.04 1.22 0.95 2kr4A3 ASP 26 H -0.03 0.41 -0.71 -0.55 8.40 7.53 2kr4A3 ASP 26 HA -0.03 0.22 0.79 -0.75 4.63 4.86 2kr4A3 ASP 26 HB2 -0.01 -0.07 0.21 -0.04 2.71 2.80 2kr4A3 ASP 26 HB3 -0.01 -0.02 0.13 -0.04 2.70 2.76 2kr4A3 PRO 27 HA -0.01 0.15 0.60 -0.51 4.44 4.68 2kr4A3 PRO 27 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 2kr4A3 PRO 27 HB3 -0.02 0.06 -0.01 -0.04 2.02 2.01 2kr4A3 PRO 27 HG2 -0.04 0.14 0.21 -0.04 2.03 2.30 2kr4A3 PRO 27 HG3 -0.07 -0.02 -0.08 -0.04 2.03 1.82 2kr4A3 PRO 27 HD2 -0.05 0.21 0.10 -0.04 3.68 3.90 2kr4A3 PRO 27 HD3 -0.07 0.04 -0.32 -0.04 3.65 3.25 2kr4A3 VAL 28 H 0.01 0.78 0.41 -0.55 8.24 8.89 2kr4A3 VAL 28 HA 0.00 0.06 0.82 -0.75 4.13 4.26 2kr4A3 VAL 28 HB 0.02 -0.01 -0.09 -0.04 2.12 2.00 2kr4A3 VAL 28 HG13 0.01 0.02 -0.30 -0.04 0.97 0.66 2kr4A3 VAL 28 HG23 0.01 0.00 -0.22 -0.04 0.95 0.70 2kr4A3 ARG 29 H 0.00 0.74 0.26 -0.55 8.46 8.91 2kr4A3 ARG 29 HA 0.01 0.16 0.70 -0.75 4.34 4.45 2kr4A3 ARG 29 HB2 0.00 -0.03 0.08 -0.04 1.90 1.91 2kr4A3 ARG 29 HB3 0.00 0.05 0.01 -0.04 1.80 1.82 2kr4A3 ARG 29 HG2 0.00 0.05 -0.15 -0.04 1.67 1.53 2kr4A3 ARG 29 HG3 0.00 -0.07 -0.16 -0.04 1.67 1.40 2kr4A3 ARG 29 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.18 2kr4A3 ARG 29 HD3 0.00 -0.08 -0.03 -0.04 3.22 3.07 2kr4A3 LEU 30 H 0.01 0.66 0.26 -0.55 8.37 8.75 2kr4A3 LEU 30 HA 0.02 0.19 0.63 -0.75 4.35 4.43 2kr4A3 LEU 30 HB2 0.02 0.04 0.14 -0.04 1.64 1.80 2kr4A3 LEU 30 HB3 0.02 -0.11 0.08 -0.04 1.64 1.59 2kr4A3 LEU 30 HG 0.03 0.05 -0.03 -0.04 1.64 1.64 2kr4A3 LEU 30 HD13 0.04 0.01 -0.20 -0.04 0.93 0.73 2kr4A3 LEU 30 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 2kr4A3 PRO 31 HA 0.01 0.18 0.44 -0.51 4.44 4.55 2kr4A3 PRO 31 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 2kr4A3 PRO 31 HB3 0.01 0.10 0.16 -0.04 2.02 2.24 2kr4A3 PRO 31 HG2 0.01 -0.00 0.07 -0.04 2.03 2.07 2kr4A3 PRO 31 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 2kr4A3 PRO 31 HD2 0.02 0.02 0.20 -0.04 3.68 3.87 2kr4A3 PRO 31 HD3 0.01 0.28 0.11 -0.04 3.65 4.01 2kr4A3 SER 32 H 0.01 0.06 -0.25 -0.55 8.46 7.73 2kr4A3 SER 32 HA 0.00 0.14 0.51 -0.75 4.49 4.39 2kr4A3 SER 32 HB2 0.00 0.04 0.07 -0.04 3.95 4.03 2kr4A3 SER 32 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 2kr4A3 GLY 33 H 0.00 0.39 -0.52 -0.55 8.43 7.75 2kr4A3 GLY 33 HA2 0.00 0.08 0.25 -0.51 4.01 3.84 2kr4A3 GLY 33 HA3 -0.00 0.12 0.60 -0.51 4.01 4.22 2kr4A3 THR 34 H 0.00 -0.04 -0.35 -0.55 8.28 7.34 2kr4A3 THR 34 HA -0.01 0.08 0.45 -0.75 4.39 4.15 2kr4A3 THR 34 HB 0.01 -0.11 0.05 -0.04 4.32 4.23 2kr4A3 THR 34 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 2kr4A3 VAL 35 H -0.02 0.15 0.21 -0.55 8.24 8.04 2kr4A3 VAL 35 HA 0.00 0.19 0.79 -0.75 4.13 4.36 2kr4A3 VAL 35 HB -0.01 0.02 0.11 -0.04 2.12 2.20 2kr4A3 VAL 35 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 2kr4A3 VAL 35 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.90 2kr4A3 MET 36 H 0.01 0.63 0.35 -0.55 8.47 8.92 2kr4A3 MET 36 HA 0.03 0.10 0.73 -0.75 4.52 4.63 2kr4A3 MET 36 HB2 0.06 0.02 -0.31 -0.04 2.15 1.88 2kr4A3 MET 36 HB3 0.06 0.06 -0.08 -0.04 2.03 2.02 2kr4A3 MET 36 HG2 0.13 -0.05 0.10 -0.04 2.63 2.76 2kr4A3 MET 36 HG3 0.20 0.01 0.12 -0.04 2.56 2.85 2kr4A3 MET 36 HE3 0.20 -0.01 -0.05 -0.04 2.10 2.20 2kr4A3 ASP 37 H 0.07 0.10 0.18 -0.55 8.40 8.20 2kr4A3 ASP 37 HA 0.02 0.22 0.67 -0.75 4.63 4.79 2kr4A3 ASP 37 HB2 0.04 0.07 0.14 -0.04 2.71 2.91 2kr4A3 ASP 37 HB3 0.06 -0.06 0.20 -0.04 2.70 2.85 2kr4A3 ARG 38 H 0.01 0.67 0.34 -0.55 8.46 8.93 2kr4A3 ARG 38 HA 0.02 0.07 0.32 -0.75 4.34 4.00 2kr4A3 ARG 38 HB2 0.00 0.14 0.13 -0.04 1.90 2.13 2kr4A3 ARG 38 HB3 0.01 -0.07 0.19 -0.04 1.80 1.89 2kr4A3 ARG 38 HG2 0.01 -0.03 -0.15 -0.04 1.67 1.46 2kr4A3 ARG 38 HG3 0.01 0.03 -0.02 -0.04 1.67 1.65 2kr4A3 ARG 38 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 2kr4A3 ARG 38 HD3 0.00 0.02 0.00 -0.04 3.22 3.20 2kr4A3 SER 39 H 0.02 0.13 -0.05 -0.55 8.46 8.02 2kr4A3 SER 39 HA 0.02 0.12 0.38 -0.75 4.49 4.25 2kr4A3 SER 39 HB2 0.02 -0.02 0.08 -0.04 3.95 3.99 2kr4A3 SER 39 HB3 0.02 0.07 0.05 -0.04 3.93 4.03 2kr4A3 ILE 40 H 0.03 0.03 -0.22 -0.55 8.25 7.55 2kr4A3 ILE 40 HA 0.03 0.12 0.47 -0.75 4.18 4.05 2kr4A3 ILE 40 HB 0.06 -0.02 0.14 -0.04 1.89 2.04 2kr4A3 ILE 40 HG12 0.04 0.10 0.00 -0.04 1.49 1.58 2kr4A3 ILE 40 HG13 0.04 -0.06 -0.00 -0.04 1.21 1.15 2kr4A3 ILE 40 HG23 0.01 0.01 -0.04 -0.04 0.93 0.87 2kr4A3 ILE 40 HD13 0.07 -0.01 0.04 -0.04 0.88 0.94 2kr4A3 ILE 41 H 0.04 0.52 -0.06 -0.55 8.25 8.20 2kr4A3 ILE 41 HA 0.05 0.06 0.47 -0.75 4.18 4.00 2kr4A3 ILE 41 HB 0.05 -0.05 0.02 -0.04 1.89 1.87 2kr4A3 ILE 41 HG12 0.04 0.00 -0.11 -0.04 1.49 1.38 2kr4A3 ILE 41 HG13 0.04 0.02 -0.17 -0.04 1.21 1.06 2kr4A3 ILE 41 HG23 0.03 0.04 -0.05 -0.04 0.93 0.91 2kr4A3 ILE 41 HD13 0.04 -0.01 0.01 -0.04 0.88 0.88 2kr4A3 LEU 42 H 0.03 0.49 -0.12 -0.55 8.37 8.22 2kr4A3 LEU 42 HA 0.02 0.04 0.45 -0.75 4.35 4.11 2kr4A3 LEU 42 HB2 0.01 -0.02 0.07 -0.04 1.64 1.66 2kr4A3 LEU 42 HB3 0.01 0.01 0.09 -0.04 1.64 1.71 2kr4A3 LEU 42 HG 0.02 0.07 0.15 -0.04 1.64 1.84 2kr4A3 LEU 42 HD13 0.01 -0.00 -0.17 -0.04 0.93 0.73 2kr4A3 LEU 42 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 2kr4A3 ARG 43 H 0.02 0.40 -0.22 -0.55 8.46 8.11 2kr4A3 ARG 43 HA -0.00 0.04 0.52 -0.75 4.34 4.14 2kr4A3 ARG 43 HB2 0.01 0.01 0.13 -0.04 1.90 2.02 2kr4A3 ARG 43 HB3 0.02 0.03 0.18 -0.04 1.80 1.99 2kr4A3 ARG 43 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 2kr4A3 ARG 43 HG3 0.00 0.02 -0.12 -0.04 1.67 1.52 2kr4A3 ARG 43 HD2 -0.01 0.00 0.13 -0.04 3.22 3.30 2kr4A3 ARG 43 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.19 2kr4A3 HIS 44 H 0.09 0.51 -0.10 -0.55 8.41 8.36 2kr4A3 HIS 44 HA -0.04 0.05 0.66 -0.75 4.63 4.54 2kr4A3 HIS 44 HB2 -0.08 -0.02 0.15 -0.04 3.26 3.27 2kr4A3 HIS 44 HB3 -0.05 0.07 0.19 -0.04 3.20 3.36 2kr4A3 HIS 44 HD2 -0.10 -0.02 0.03 -0.04 6.97 6.84 2kr4A3 HIS 44 HE1 -0.05 -0.04 -0.32 -0.04 7.75 7.30 2kr4A3 LEU 45 H 0.05 0.54 -0.02 -0.55 8.37 8.39 2kr4A3 LEU 45 HA -0.01 0.25 0.47 -0.75 4.35 4.30 2kr4A3 LEU 45 HB2 0.01 0.05 0.18 -0.04 1.64 1.84 2kr4A3 LEU 45 HB3 0.00 -0.08 -0.02 -0.04 1.64 1.50 2kr4A3 LEU 45 HG 0.05 0.09 -0.01 -0.04 1.64 1.73 2kr4A3 LEU 45 HD13 0.02 -0.05 -0.22 -0.04 0.93 0.64 2kr4A3 LEU 45 HD23 0.02 -0.04 -0.11 -0.04 0.89 0.73 2kr4A3 LEU 46 H -0.03 0.37 -0.32 -0.55 8.37 7.84 2kr4A3 LEU 46 HA -0.03 -0.01 0.43 -0.75 4.35 3.98 2kr4A3 LEU 46 HB2 -0.02 0.01 0.13 -0.04 1.64 1.71 2kr4A3 LEU 46 HB3 -0.04 0.19 0.11 -0.04 1.64 1.86 2kr4A3 LEU 46 HG -0.03 0.02 -0.07 -0.04 1.64 1.51 2kr4A3 LEU 46 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.90 2kr4A3 LEU 46 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 2kr4A3 ASN 47 H -0.15 0.27 -0.42 -0.55 8.53 7.69 2kr4A3 ASN 47 HA -0.10 0.02 0.65 -0.75 4.76 4.58 2kr4A3 ASN 47 HB2 -0.16 -0.00 0.13 -0.04 2.88 2.81 2kr4A3 ASN 47 HB3 -0.42 0.08 0.19 -0.04 2.79 2.60 2kr4A3 ASN 47 HD21 -0.17 0.05 -0.31 -0.04 7.03 6.56 2kr4A3 ASN 47 HD22 -0.08 -0.07 -0.05 -0.04 7.74 7.50 2kr4A3 SER 48 H -0.27 0.73 0.19 -0.55 8.46 8.57 2kr4A3 SER 48 HA -0.07 0.13 0.73 -0.75 4.49 4.52 2kr4A3 SER 48 HB2 -0.20 -0.03 -0.08 -0.04 3.95 3.60 2kr4A3 SER 48 HB3 -0.03 -0.02 -0.08 -0.04 3.93 3.76 2kr4A3 PRO 49 HA 0.01 0.15 0.51 -0.51 4.44 4.60 2kr4A3 PRO 49 HB2 0.01 -0.05 0.25 -0.04 2.28 2.45 2kr4A3 PRO 49 HB3 -0.00 0.02 0.14 -0.04 2.02 2.14 2kr4A3 PRO 49 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 2kr4A3 PRO 49 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 2kr4A3 PRO 49 HD2 -0.01 0.09 0.12 -0.04 3.68 3.84 2kr4A3 PRO 49 HD3 -0.02 0.17 0.17 -0.04 3.65 3.93 2kr4A3 THR 50 H 0.09 0.66 -0.29 -0.55 8.28 8.19 2kr4A3 THR 50 HA 0.05 0.10 0.77 -0.75 4.39 4.56 2kr4A3 THR 50 HB 0.07 -0.03 -0.14 -0.04 4.32 4.18 2kr4A3 THR 50 HG23 0.04 -0.01 -0.36 -0.04 1.22 0.84 2kr4A3 ASP 51 H 0.03 0.64 0.07 -0.55 8.40 8.59 2kr4A3 ASP 51 HA -0.03 0.13 0.50 -0.75 4.63 4.48 2kr4A3 ASP 51 HB2 0.02 0.16 0.04 -0.04 2.71 2.88 2kr4A3 ASP 51 HB3 0.00 -0.20 0.17 -0.04 2.70 2.63 2kr4A3 PRO 52 HA -1.38 0.18 0.29 -0.51 4.44 3.01 2kr4A3 PRO 52 HB2 -1.04 0.02 -0.02 -0.04 2.28 1.19 2kr4A3 PRO 52 HB3 -0.70 0.09 0.09 -0.04 2.02 1.46 2kr4A3 PRO 52 HG2 -0.37 -0.04 0.03 -0.04 2.03 1.61 2kr4A3 PRO 52 HG3 -0.20 0.03 -0.02 -0.04 2.03 1.79 2kr4A3 PRO 52 HD2 -0.07 0.02 0.21 -0.04 3.68 3.80 2kr4A3 PRO 52 HD3 -0.20 0.31 0.22 -0.04 3.65 3.93 2kr4A3 PHE 53 H -0.10 -0.10 -0.31 -0.55 8.34 7.27 2kr4A3 PHE 53 HA -0.06 0.25 0.77 -0.75 4.62 4.83 2kr4A3 PHE 53 HB2 -0.05 -0.08 0.04 -0.04 3.15 3.02 2kr4A3 PHE 53 HB3 -0.04 0.07 -0.02 -0.04 3.06 3.04 2kr4A3 PHE 53 HD2 -0.05 0.03 -0.04 -0.04 7.28 7.18 2kr4A3 PHE 53 HE2 -0.03 0.03 -0.13 -0.04 7.38 7.20 2kr4A3 PHE 53 HZ -0.02 -0.23 -0.02 -0.04 7.32 7.00 2kr4A3 ASN 54 H 0.08 -0.11 -0.00 -0.55 8.53 7.96 2kr4A3 ASN 54 HA 0.05 0.23 0.52 -0.75 4.76 4.79 2kr4A3 ASN 54 HB2 0.06 0.01 0.02 -0.04 2.88 2.93 2kr4A3 ASN 54 HB3 0.04 -0.07 0.07 -0.04 2.79 2.79 2kr4A3 ASN 54 HD21 0.02 0.03 0.02 -0.04 7.03 7.05 2kr4A3 ASN 54 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 2kr4A3 ARG 55 H -0.02 0.12 -0.05 -0.55 8.46 7.95 2kr4A3 ARG 55 HA 0.01 0.16 0.26 -0.75 4.34 4.01 2kr4A3 ARG 55 HB2 0.01 0.13 -0.25 -0.04 1.90 1.76 2kr4A3 ARG 55 HB3 0.02 -0.03 0.09 -0.04 1.80 1.84 2kr4A3 ARG 55 HG2 0.01 -0.02 -0.11 -0.04 1.67 1.51 2kr4A3 ARG 55 HG3 0.02 0.02 -0.08 -0.04 1.67 1.59 2kr4A3 ARG 55 HD2 -0.06 -0.04 -0.47 -0.04 3.22 2.61 2kr4A3 ARG 55 HD3 -0.01 0.07 -0.43 -0.04 3.22 2.81 2kr4A3 GLN 56 H 0.02 -0.07 -0.52 -0.55 8.47 7.35 2kr4A3 GLN 56 HA 0.01 0.10 0.60 -0.75 4.36 4.32 2kr4A3 GLN 56 HB2 0.01 0.06 0.07 -0.04 2.15 2.25 2kr4A3 GLN 56 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 2kr4A3 GLN 56 HG2 0.02 -0.19 -0.01 -0.04 2.40 2.19 2kr4A3 GLN 56 HG3 0.02 0.08 -0.20 -0.04 2.39 2.24 2kr4A3 GLN 56 HE21 0.03 -0.10 -0.01 -0.04 6.97 6.84 2kr4A3 GLN 56 HE22 0.02 0.01 -0.00 -0.04 7.69 7.68 2kr4A3 MET 57 H 0.02 0.08 0.16 -0.55 8.47 8.18 2kr4A3 MET 57 HA 0.02 0.28 0.65 -0.75 4.52 4.72 2kr4A3 MET 57 HB2 0.01 -0.07 0.12 -0.04 2.15 2.17 2kr4A3 MET 57 HB3 0.01 0.05 0.07 -0.04 2.03 2.12 2kr4A3 MET 57 HG2 0.01 0.12 0.06 -0.04 2.63 2.79 2kr4A3 MET 57 HG3 0.01 -0.05 0.10 -0.04 2.56 2.58 2kr4A3 MET 57 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 2kr4A3 LEU 58 H 0.03 0.72 0.13 -0.55 8.37 8.70 2kr4A3 LEU 58 HA 0.02 0.03 0.66 -0.75 4.35 4.31 2kr4A3 LEU 58 HB2 0.03 0.03 -0.50 -0.04 1.64 1.16 2kr4A3 LEU 58 HB3 0.04 0.03 -0.39 -0.04 1.64 1.29 2kr4A3 LEU 58 HG 0.03 -0.07 -0.18 -0.04 1.64 1.38 2kr4A3 LEU 58 HD13 0.03 0.02 -0.36 -0.04 0.93 0.58 2kr4A3 LEU 58 HD23 0.02 -0.03 0.01 -0.04 0.89 0.85 2kr4A3 THR 59 H 0.02 0.18 0.12 -0.55 8.28 8.05 2kr4A3 THR 59 HA 0.01 0.22 0.80 -0.75 4.39 4.66 2kr4A3 THR 59 HB 0.01 -0.02 0.01 -0.04 4.32 4.27 2kr4A3 THR 59 HG23 0.01 -0.04 0.03 -0.04 1.22 1.18 2kr4A3 GLU 60 H 0.01 0.23 0.13 -0.55 8.60 8.42 2kr4A3 GLU 60 HA 0.01 0.09 0.33 -0.75 4.29 3.96 2kr4A3 GLU 60 HB2 0.00 -0.03 0.12 -0.04 2.09 2.14 2kr4A3 GLU 60 HB3 0.01 0.06 0.02 -0.04 1.99 2.03 2kr4A3 GLU 60 HG2 0.01 0.02 0.03 -0.04 2.34 2.35 2kr4A3 GLU 60 HG3 0.01 0.01 0.08 -0.04 2.34 2.39 2kr4A3 SER 61 H 0.01 0.06 -0.16 -0.55 8.46 7.83 2kr4A3 SER 61 HA 0.00 0.12 0.36 -0.75 4.49 4.22 2kr4A3 SER 61 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.88 2kr4A3 SER 61 HB3 0.00 0.05 0.09 -0.04 3.93 4.03 2kr4A3 MET 62 H 0.01 0.29 -0.52 -0.55 8.47 7.70 2kr4A3 MET 62 HA 0.01 0.12 0.60 -0.75 4.52 4.50 2kr4A3 MET 62 HB2 0.01 0.07 0.09 -0.04 2.15 2.28 2kr4A3 MET 62 HB3 0.01 -0.04 0.15 -0.04 2.03 2.11 2kr4A3 MET 62 HG2 0.01 0.05 -0.04 -0.04 2.63 2.61 2kr4A3 MET 62 HG3 0.01 -0.11 -0.07 -0.04 2.56 2.35 2kr4A3 MET 62 HE3 0.01 0.01 -0.05 -0.04 2.10 2.02 2kr4A3 LEU 63 H 0.01 0.28 -0.17 -0.55 8.37 7.94 2kr4A3 LEU 63 HA 0.01 0.28 0.66 -0.75 4.35 4.54 2kr4A3 LEU 63 HB2 0.01 0.13 0.09 -0.04 1.64 1.82 2kr4A3 LEU 63 HB3 0.01 -0.09 -0.06 -0.04 1.64 1.46 2kr4A3 LEU 63 HG 0.02 0.04 -0.06 -0.04 1.64 1.60 2kr4A3 LEU 63 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.77 2kr4A3 LEU 63 HD23 0.02 -0.01 -0.19 -0.04 0.89 0.67 2kr4A3 GLU 64 H 0.01 0.37 0.19 -0.55 8.60 8.62 2kr4A3 GLU 64 HA 0.00 0.13 0.58 -0.75 4.29 4.25 2kr4A3 GLU 64 HB2 0.00 0.13 -0.14 -0.04 2.09 2.04 2kr4A3 GLU 64 HB3 0.00 -0.04 0.02 -0.04 1.99 1.93 2kr4A3 GLU 64 HG2 0.00 0.11 -0.16 -0.04 2.34 2.25 2kr4A3 GLU 64 HG3 0.00 -0.01 0.07 -0.04 2.34 2.37 2kr4A3 PRO 65 HA -0.00 0.08 0.64 -0.51 4.44 4.64 2kr4A3 PRO 65 HB2 -0.00 -0.01 0.02 -0.04 2.28 2.25 2kr4A3 PRO 65 HB3 -0.01 0.05 0.07 -0.04 2.02 2.10 2kr4A3 PRO 65 HG2 -0.00 0.04 0.06 -0.04 2.03 2.09 2kr4A3 PRO 65 HG3 -0.00 0.01 0.04 -0.04 2.03 2.04 2kr4A3 PRO 65 HD2 0.00 0.13 0.21 -0.04 3.68 3.97 2kr4A3 PRO 65 HD3 0.00 0.15 0.09 -0.04 3.65 3.86 2kr4A3 VAL 66 H -0.01 0.69 0.30 -0.55 8.24 8.68 2kr4A3 VAL 66 HA -0.00 0.21 0.70 -0.75 4.13 4.28 2kr4A3 VAL 66 HB -0.01 -0.06 0.09 -0.04 2.12 2.10 2kr4A3 VAL 66 HG13 -0.00 -0.07 -0.07 -0.04 0.97 0.79 2kr4A3 VAL 66 HG23 -0.00 0.02 -0.13 -0.04 0.95 0.79 2kr4A3 PRO 67 HA -0.02 0.11 0.50 -0.51 4.44 4.52 2kr4A3 PRO 67 HB2 -0.01 0.04 0.03 -0.04 2.28 2.30 2kr4A3 PRO 67 HB3 -0.01 0.09 0.08 -0.04 2.02 2.14 2kr4A3 PRO 67 HG2 -0.00 -0.04 0.14 -0.04 2.03 2.09 2kr4A3 PRO 67 HG3 -0.00 0.12 0.10 -0.04 2.03 2.20 2kr4A3 PRO 67 HD2 -0.00 0.08 0.30 -0.04 3.68 4.02 2kr4A3 PRO 67 HD3 -0.00 0.43 0.23 -0.04 3.65 4.26 2kr4A3 GLU 68 H -0.00 0.23 0.02 -0.55 8.60 8.30 2kr4A3 GLU 68 HA 0.00 0.11 0.33 -0.75 4.29 3.98 2kr4A3 GLU 68 HB2 0.01 0.05 0.09 -0.04 2.09 2.21 2kr4A3 GLU 68 HB3 0.00 0.04 0.10 -0.04 1.99 2.09 2kr4A3 GLU 68 HG2 0.00 -0.06 0.04 -0.04 2.34 2.28 2kr4A3 GLU 68 HG3 0.01 0.03 -0.16 -0.04 2.34 2.18 2kr4A3 LEU 69 H -0.01 0.07 -0.50 -0.55 8.37 7.38 2kr4A3 LEU 69 HA 0.01 0.16 0.78 -0.75 4.35 4.55 2kr4A3 LEU 69 HB2 -0.02 0.04 0.06 -0.04 1.64 1.68 2kr4A3 LEU 69 HB3 -0.02 0.03 -0.00 -0.04 1.64 1.61 2kr4A3 LEU 69 HG 0.02 -0.07 -0.13 -0.04 1.64 1.42 2kr4A3 LEU 69 HD13 0.02 0.03 -0.03 -0.04 0.93 0.91 2kr4A3 LEU 69 HD23 0.09 0.03 -0.05 -0.04 0.89 0.92 2kr4A3 LYS 70 H -0.05 0.36 0.04 -0.55 8.42 8.22 2kr4A3 LYS 70 HA -0.13 0.03 0.44 -0.75 4.32 3.92 2kr4A3 LYS 70 HB2 -0.05 0.08 0.24 -0.04 1.87 2.10 2kr4A3 LYS 70 HB3 -0.04 0.00 0.25 -0.04 1.79 1.96 2kr4A3 LYS 70 HG2 -0.04 -0.04 -0.05 -0.04 1.46 1.29 2kr4A3 LYS 70 HG3 -0.07 0.12 0.21 -0.04 1.46 1.68 2kr4A3 LYS 70 HD2 -0.03 -0.01 0.16 -0.04 1.69 1.76 2kr4A3 LYS 70 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.62 2kr4A3 LYS 70 HE2 -0.03 -0.04 0.02 -0.04 2.99 2.91 2kr4A3 LYS 70 HE3 -0.03 0.09 0.09 -0.04 2.99 3.09 2kr4A3 GLU 71 H -0.04 0.60 -0.04 -0.55 8.60 8.59 2kr4A3 GLU 71 HA -0.02 0.05 0.43 -0.75 4.29 3.99 2kr4A3 GLU 71 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 2kr4A3 GLU 71 HB3 -0.00 0.03 0.04 -0.04 1.99 2.02 2kr4A3 GLU 71 HG2 0.01 -0.00 -0.10 -0.04 2.34 2.20 2kr4A3 GLU 71 HG3 -0.00 -0.02 0.06 -0.04 2.34 2.34 2kr4A3 GLN 72 H -0.03 0.17 -0.48 -0.55 8.47 7.57 2kr4A3 GLN 72 HA 0.07 0.07 0.59 -0.75 4.36 4.33 2kr4A3 GLN 72 HB2 0.05 0.09 0.18 -0.04 2.15 2.44 2kr4A3 GLN 72 HB3 0.23 -0.04 0.04 -0.04 2.02 2.21 2kr4A3 GLN 72 HG2 0.04 0.03 0.06 -0.04 2.40 2.50 2kr4A3 GLN 72 HG3 0.09 0.02 0.10 -0.04 2.39 2.56 2kr4A3 GLN 72 HE21 0.04 0.02 0.01 -0.04 6.97 7.01 2kr4A3 GLN 72 HE22 0.05 -0.01 0.00 -0.04 7.69 7.70 2kr4A3 ILE 73 H -0.30 0.66 -0.01 -0.55 8.25 8.06 2kr4A3 ILE 73 HA -0.75 0.01 0.50 -0.75 4.18 3.17 2kr4A3 ILE 73 HB -0.32 0.14 0.24 -0.04 1.89 1.90 2kr4A3 ILE 73 HG12 -1.63 -0.05 0.07 -0.04 1.49 -0.16 2kr4A3 ILE 73 HG13 -1.26 0.09 0.05 -0.04 1.21 0.05 2kr4A3 ILE 73 HG23 -0.25 -0.04 -0.04 -0.04 0.93 0.57 2kr4A3 ILE 73 HD13 -0.29 -0.04 -0.07 -0.04 0.88 0.43 2kr4A3 GLN 74 H -0.10 0.61 -0.02 -0.55 8.47 8.42 2kr4A3 GLN 74 HA -0.03 0.00 0.41 -0.75 4.36 3.99 2kr4A3 GLN 74 HB2 -0.02 -0.03 0.09 -0.04 2.15 2.15 2kr4A3 GLN 74 HB3 -0.05 0.03 0.14 -0.04 2.02 2.11 2kr4A3 GLN 74 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.32 2kr4A3 GLN 74 HG3 -0.03 0.09 0.19 -0.04 2.39 2.60 2kr4A3 GLN 74 HE21 0.01 0.46 0.17 -0.04 6.97 7.57 2kr4A3 GLN 74 HE22 0.01 -0.06 -0.02 -0.04 7.69 7.58 2kr4A3 ALA 75 H 0.02 0.32 -0.35 -0.55 8.40 7.85 2kr4A3 ALA 75 HA 0.04 0.04 0.52 -0.75 4.34 4.18 2kr4A3 ALA 75 HB3 0.07 0.04 0.14 -0.04 1.41 1.62 2kr4A3 TRP 76 H 0.26 0.55 -0.08 -0.55 7.97 8.16 2kr4A3 TRP 76 HA 0.07 0.02 0.46 -0.75 4.62 4.42 2kr4A3 TRP 76 HB2 0.23 0.04 0.15 -0.04 3.23 3.62 2kr4A3 TRP 76 HB3 0.12 0.08 0.23 -0.04 3.23 3.63 2kr4A3 TRP 76 HD1 0.10 0.00 0.03 -0.04 7.22 7.31 2kr4A3 TRP 76 HE1 0.05 0.04 -0.03 -0.04 10.20 10.22 2kr4A3 TRP 76 HE3 -0.02 0.06 -0.08 -0.04 7.59 7.51 2kr4A3 TRP 76 HZ2 0.10 0.10 -0.35 -0.04 7.44 7.25 2kr4A3 TRP 76 HZ3 -0.08 -0.03 -0.03 -0.04 7.13 6.95 2kr4A3 TRP 76 HH2 0.24 -0.09 -0.13 -0.04 7.19 7.16 2kr4A3 MET 77 H 0.20 0.68 -0.01 -0.55 8.47 8.79 2kr4A3 MET 77 HA -0.20 -0.03 0.39 -0.75 4.52 3.93 2kr4A3 MET 77 HB2 -0.03 0.09 0.15 -0.04 2.15 2.33 2kr4A3 MET 77 HB3 -0.07 -0.04 0.04 -0.04 2.03 1.92 2kr4A3 MET 77 HG2 -0.46 -0.06 0.04 -0.04 2.63 2.10 2kr4A3 MET 77 HG3 0.13 0.14 0.09 -0.04 2.56 2.88 2kr4A3 MET 77 HE3 -0.29 -0.00 -0.01 -0.04 2.10 1.76 2kr4A3 ARG 78 H -0.01 0.49 -0.25 -0.55 8.46 8.14 2kr4A3 ARG 78 HA -0.02 -0.01 0.42 -0.75 4.34 3.98 2kr4A3 ARG 78 HB2 -0.00 0.06 0.17 -0.04 1.90 2.09 2kr4A3 ARG 78 HB3 -0.01 0.14 0.19 -0.04 1.80 2.09 2kr4A3 ARG 78 HG2 -0.01 0.00 -0.08 -0.04 1.67 1.53 2kr4A3 ARG 78 HG3 -0.01 -0.04 0.07 -0.04 1.67 1.65 2kr4A3 ARG 78 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2kr4A3 ARG 78 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 2kr4A3 GLU 79 H -0.09 0.45 -0.16 -0.55 8.60 8.26 2kr4A3 GLU 79 HA -0.07 0.03 0.54 -0.75 4.29 4.04 2kr4A3 GLU 79 HB2 -0.21 0.12 0.20 -0.04 2.09 2.16 2kr4A3 GLU 79 HB3 -0.12 -0.05 0.05 -0.04 1.99 1.83 2kr4A3 GLU 79 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.28 2kr4A3 GLU 79 HG3 -0.01 0.16 0.08 -0.04 2.34 2.52 2kr4A3 LYS 80 H -0.39 0.55 -0.04 -0.55 8.42 7.99 2kr4A3 LYS 80 HA -0.24 0.03 0.43 -0.75 4.32 3.78 2kr4A3 LYS 80 HB2 -0.26 0.09 0.13 -0.04 1.87 1.79 2kr4A3 LYS 80 HB3 -0.20 -0.09 0.00 -0.04 1.79 1.46 2kr4A3 LYS 80 HG2 -1.66 0.20 -0.01 -0.04 1.46 -0.06 2kr4A3 LYS 80 HG3 -1.77 -0.09 -0.08 -0.04 1.46 -0.52 2kr4A3 LYS 80 HD2 -0.41 0.02 -0.07 -0.04 1.69 1.18 2kr4A3 LYS 80 HD3 -0.61 0.00 -0.07 -0.04 1.68 0.96 2kr4A3 LYS 80 HE2 -0.09 -0.07 -0.07 -0.04 2.99 2.72 2kr4A3 LYS 80 HE3 -0.17 -0.01 -0.00 -0.04 2.99 2.77 2kr4A3 GLN 81 H -0.07 0.52 -0.20 -0.55 8.47 8.17 2kr4A3 GLN 81 HA -0.03 -0.02 0.50 -0.75 4.36 4.06 2kr4A3 GLN 81 HB2 -0.02 0.19 0.16 -0.04 2.15 2.44 2kr4A3 GLN 81 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 2kr4A3 GLN 81 HG2 0.03 -0.04 0.06 -0.04 2.40 2.41 2kr4A3 GLN 81 HG3 0.06 0.09 0.04 -0.04 2.39 2.54 2kr4A3 GLN 81 HE21 0.01 0.03 0.02 -0.04 6.97 6.98 2kr4A3 GLN 81 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.62 2kr4A3 SER 82 H -0.06 0.36 -0.33 -0.55 8.46 7.88 2kr4A3 SER 82 HA -0.01 0.09 0.56 -0.75 4.49 4.38 2kr4A3 SER 82 HB2 -0.04 0.16 0.12 -0.04 3.95 4.15 2kr4A3 SER 82 HB3 -0.02 -0.07 0.15 -0.04 3.93 3.95 2kr4A3 SER 83 H -0.06 0.37 -0.45 -0.55 8.46 7.77 2kr4A3 SER 83 HA -0.03 0.05 0.57 -0.75 4.49 4.33 2kr4A3 SER 83 HB2 -0.07 0.11 0.08 -0.04 3.95 4.04 2kr4A3 SER 83 HB3 -0.04 -0.09 0.13 -0.04 3.93 3.89 2kr4A3 ASP 84 H -0.02 0.33 -0.37 -0.55 8.40 7.80 2kr4A3 ASP 84 HA 0.01 0.06 0.76 -0.75 4.63 4.70 2kr4A3 ASP 84 HB2 -0.04 -0.05 -0.08 -0.04 2.71 2.49 2kr4A3 ASP 84 HB3 -0.03 0.14 0.04 -0.04 2.70 2.82 2kr4A3 HIS 85 H 0.06 0.06 0.04 -0.55 8.41 8.02 2kr4A3 HIS 85 HA -0.02 0.18 0.42 -0.75 4.63 4.45 2kr4A3 HIS 85 HB2 -0.02 0.15 -0.22 -0.04 3.26 3.13 2kr4A3 HIS 85 HB3 -0.02 -0.02 -0.03 -0.04 3.20 3.09 2kr4A3 HIS 85 HD2 -0.01 0.06 0.03 -0.04 6.97 7.00 2kr4A3 HIS 85 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.69