============================================================================= 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 14.512 0.974 -7.376 -99.200 -91.000 PHE 15 1.000 24.387 -0.180 -6.938 -99.200 -91.000 HIS 44 0.900 22.103 -22.935 -14.551 -99.200 -91.000 PHE 53 1.000 24.747 -15.630 -17.216 -99.200 -91.000 TRP 76 1.040 21.407 4.573 -6.640 -99.200 -91.000 TRP6 76 1.020 19.664 3.541 -7.926 -99.200 -91.000 HIS 85 0.900 16.977 3.427 8.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kr4A2 PRO 1 HA 0.00 -0.06 0.19 -0.51 4.44 4.06 2kr4A2 PRO 1 HB2 0.00 0.06 -0.02 -0.04 2.28 2.28 2kr4A2 PRO 1 HB3 0.00 -0.07 0.09 -0.04 2.02 2.00 2kr4A2 PRO 1 HG2 -0.00 0.03 0.04 -0.04 2.03 2.05 2kr4A2 PRO 1 HG3 0.00 -0.02 0.04 -0.04 2.03 2.02 2kr4A2 PRO 1 HD2 -0.00 0.00 0.04 -0.04 3.68 3.68 2kr4A2 PRO 1 HD3 -0.00 -0.02 0.05 -0.04 3.65 3.64 2kr4A2 GLY 2 H 0.00 0.08 0.10 -0.55 8.43 8.06 2kr4A2 GLY 2 HA2 0.00 0.17 0.52 -0.51 4.01 4.19 2kr4A2 GLY 2 HA3 0.01 -0.00 0.30 -0.51 4.01 3.80 2kr4A2 SER 3 H 0.00 -0.03 -0.14 -0.55 8.46 7.75 2kr4A2 SER 3 HA 0.01 0.07 0.53 -0.75 4.49 4.34 2kr4A2 SER 3 HB2 0.00 -0.00 0.11 -0.04 3.95 4.02 2kr4A2 SER 3 HB3 0.01 0.03 -0.00 -0.04 3.93 3.92 2kr4A2 ALA 4 H 0.01 0.29 0.27 -0.55 8.40 8.43 2kr4A2 ALA 4 HA -0.00 0.05 0.54 -0.75 4.34 4.17 2kr4A2 ALA 4 HB3 -0.01 0.05 -0.12 -0.04 1.41 1.29 2kr4A2 GLU 5 H -0.02 0.27 0.18 -0.55 8.60 8.48 2kr4A2 GLU 5 HA -0.00 0.13 0.69 -0.75 4.29 4.35 2kr4A2 GLU 5 HB2 -0.02 -0.02 -0.04 -0.04 2.09 1.96 2kr4A2 GLU 5 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 2kr4A2 GLU 5 HG2 0.05 0.08 0.02 -0.04 2.34 2.44 2kr4A2 GLU 5 HG3 0.02 -0.06 -0.43 -0.04 2.34 1.82 2kr4A2 ILE 6 H -0.24 0.18 0.16 -0.55 8.25 7.81 2kr4A2 ILE 6 HA -0.22 0.17 0.81 -0.75 4.18 4.18 2kr4A2 ILE 6 HB -1.06 -0.05 0.02 -0.04 1.89 0.76 2kr4A2 ILE 6 HG12 -0.13 -0.07 -0.18 -0.04 1.49 1.06 2kr4A2 ILE 6 HG13 -0.14 0.06 -0.21 -0.04 1.21 0.88 2kr4A2 ILE 6 HG23 -0.37 -0.00 -0.21 -0.04 0.93 0.30 2kr4A2 ILE 6 HD13 -0.11 0.05 -0.03 -0.04 0.88 0.75 2kr4A2 ASP 7 H -0.19 0.22 0.09 -0.55 8.40 7.98 2kr4A2 ASP 7 HA -0.08 0.11 0.73 -0.75 4.63 4.63 2kr4A2 ASP 7 HB2 -0.05 0.05 0.10 -0.04 2.71 2.78 2kr4A2 ASP 7 HB3 -0.05 0.02 0.23 -0.04 2.70 2.86 2kr4A2 TYR 8 H 0.02 0.32 0.08 -0.55 8.29 8.16 2kr4A2 TYR 8 HA 0.23 0.09 0.39 -0.75 4.56 4.51 2kr4A2 TYR 8 HB2 0.19 0.01 0.18 -0.04 3.06 3.40 2kr4A2 TYR 8 HB3 0.45 -0.03 0.16 -0.04 2.98 3.52 2kr4A2 TYR 8 HD2 0.12 -0.01 0.02 -0.04 7.15 7.23 2kr4A2 TYR 8 HE2 -0.03 0.02 0.03 -0.04 6.85 6.83 2kr4A2 SER 9 H 0.13 0.56 -0.28 -0.55 8.46 8.33 2kr4A2 SER 9 HA 0.11 0.10 0.42 -0.75 4.49 4.38 2kr4A2 SER 9 HB2 0.07 0.03 0.06 -0.04 3.95 4.06 2kr4A2 SER 9 HB3 0.07 -0.02 0.05 -0.04 3.93 3.98 2kr4A2 ASP 10 H 0.28 0.04 -0.26 -0.55 8.40 7.92 2kr4A2 ASP 10 HA 0.15 0.13 0.45 -0.75 4.63 4.60 2kr4A2 ASP 10 HB2 0.50 -0.02 -0.02 -0.04 2.71 3.13 2kr4A2 ASP 10 HB3 0.37 0.01 0.05 -0.04 2.70 3.09 2kr4A2 ALA 11 H 0.25 0.27 -0.42 -0.55 8.40 7.96 2kr4A2 ALA 11 HA -0.90 0.02 0.33 -0.75 4.34 3.04 2kr4A2 ALA 11 HB3 -0.06 -0.01 0.02 -0.04 1.41 1.32 2kr4A2 PRO 12 HA -0.23 0.17 0.48 -0.51 4.44 4.35 2kr4A2 PRO 12 HB2 -0.44 -0.11 0.07 -0.04 2.28 1.76 2kr4A2 PRO 12 HB3 -0.41 0.12 0.12 -0.04 2.02 1.82 2kr4A2 PRO 12 HG2 -1.40 -0.13 0.02 -0.04 2.03 0.49 2kr4A2 PRO 12 HG3 -1.23 0.09 0.06 -0.04 2.03 0.90 2kr4A2 PRO 12 HD2 -0.99 0.03 0.19 -0.04 3.68 2.87 2kr4A2 PRO 12 HD3 -0.92 0.24 0.21 -0.04 3.65 3.14 2kr4A2 ASP 13 H -0.16 0.19 0.15 -0.55 8.40 8.03 2kr4A2 ASP 13 HA -0.08 0.15 0.32 -0.75 4.63 4.26 2kr4A2 ASP 13 HB2 -0.10 -0.03 0.10 -0.04 2.71 2.63 2kr4A2 ASP 13 HB3 -0.07 0.05 0.04 -0.04 2.70 2.67 2kr4A2 GLU 14 H -0.20 0.05 -0.29 -0.55 8.60 7.61 2kr4A2 GLU 14 HA -0.05 0.15 0.46 -0.75 4.29 4.09 2kr4A2 GLU 14 HB2 -0.04 0.02 0.08 -0.04 2.09 2.11 2kr4A2 GLU 14 HB3 -0.11 0.00 0.05 -0.04 1.99 1.89 2kr4A2 GLU 14 HG2 -0.44 -0.09 -0.05 -0.04 2.34 1.73 2kr4A2 GLU 14 HG3 -0.32 0.04 -0.21 -0.04 2.34 1.80 2kr4A2 PHE 15 H -0.10 0.38 -0.40 -0.55 8.34 7.66 2kr4A2 PHE 15 HA -0.12 0.07 0.68 -0.75 4.62 4.50 2kr4A2 PHE 15 HB2 -0.30 0.20 0.01 -0.04 3.15 3.02 2kr4A2 PHE 15 HB3 -0.21 -0.11 0.10 -0.04 3.06 2.80 2kr4A2 PHE 15 HD2 -0.47 0.05 -0.18 -0.04 7.28 6.63 2kr4A2 PHE 15 HE2 -0.40 0.02 -0.04 -0.04 7.38 6.92 2kr4A2 PHE 15 HZ -0.12 0.03 -0.12 -0.04 7.32 7.07 2kr4A2 ARG 16 H 0.00 0.29 -0.37 -0.55 8.46 7.83 2kr4A2 ARG 16 HA 0.02 0.12 0.70 -0.75 4.34 4.43 2kr4A2 ARG 16 HB2 -0.03 0.05 -0.05 -0.04 1.90 1.83 2kr4A2 ARG 16 HB3 0.00 0.03 -0.24 -0.04 1.80 1.54 2kr4A2 ARG 16 HG2 0.02 -0.04 -0.46 -0.04 1.67 1.14 2kr4A2 ARG 16 HG3 -0.02 -0.00 -0.37 -0.04 1.67 1.23 2kr4A2 ARG 16 HD2 -0.04 -0.13 -0.23 -0.04 3.22 2.77 2kr4A2 ARG 16 HD3 0.00 0.12 -0.11 -0.04 3.22 3.20 2kr4A2 ASP 17 H 0.02 0.55 0.18 -0.55 8.40 8.60 2kr4A2 ASP 17 HA 0.00 0.18 0.78 -0.75 4.63 4.84 2kr4A2 ASP 17 HB2 0.05 -0.18 0.07 -0.04 2.71 2.61 2kr4A2 ASP 17 HB3 0.03 -0.04 0.15 -0.04 2.70 2.80 2kr4A2 PRO 18 HA -0.05 0.18 0.36 -0.51 4.44 4.42 2kr4A2 PRO 18 HB2 -0.38 0.07 0.01 -0.04 2.28 1.93 2kr4A2 PRO 18 HB3 -0.22 0.08 0.09 -0.04 2.02 1.93 2kr4A2 PRO 18 HG2 -0.22 -0.02 0.09 -0.04 2.03 1.84 2kr4A2 PRO 18 HG3 -0.36 0.10 0.11 -0.04 2.03 1.84 2kr4A2 PRO 18 HD2 0.01 -0.07 0.29 -0.04 3.68 3.87 2kr4A2 PRO 18 HD3 -0.07 0.31 0.25 -0.04 3.65 4.10 2kr4A2 LEU 19 H 0.14 -0.00 -0.08 -0.55 8.37 7.88 2kr4A2 LEU 19 HA 0.24 0.20 0.50 -0.75 4.35 4.53 2kr4A2 LEU 19 HB2 0.32 -0.05 0.11 -0.04 1.64 1.98 2kr4A2 LEU 19 HB3 0.12 -0.07 0.07 -0.04 1.64 1.71 2kr4A2 LEU 19 HG 0.08 0.06 0.03 -0.04 1.64 1.77 2kr4A2 LEU 19 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.85 2kr4A2 LEU 19 HD23 0.04 0.01 -0.06 -0.04 0.89 0.85 2kr4A2 MET 20 H 0.07 -0.08 -0.07 -0.55 8.47 7.85 2kr4A2 MET 20 HA 0.05 0.24 0.53 -0.75 4.52 4.59 2kr4A2 MET 20 HB2 0.05 -0.11 0.06 -0.04 2.15 2.11 2kr4A2 MET 20 HB3 0.04 0.05 0.05 -0.04 2.03 2.13 2kr4A2 MET 20 HG2 0.05 -0.09 -0.12 -0.04 2.63 2.43 2kr4A2 MET 20 HG3 0.04 -0.00 -0.03 -0.04 2.56 2.53 2kr4A2 MET 20 HE3 0.03 0.00 0.00 -0.04 2.10 2.09 2kr4A2 ASP 21 H 0.04 0.15 -0.18 -0.55 8.40 7.86 2kr4A2 ASP 21 HA 0.02 0.18 0.26 -0.75 4.63 4.34 2kr4A2 ASP 21 HB2 0.03 0.03 -0.25 -0.04 2.71 2.47 2kr4A2 ASP 21 HB3 0.03 0.12 0.03 -0.04 2.70 2.84 2kr4A2 THR 22 H 0.04 -0.10 -0.39 -0.55 8.28 7.28 2kr4A2 THR 22 HA 0.07 0.18 0.56 -0.75 4.39 4.45 2kr4A2 THR 22 HB 0.07 0.02 0.03 -0.04 4.32 4.40 2kr4A2 THR 22 HG23 0.05 0.05 -0.09 -0.04 1.22 1.20 2kr4A2 LEU 23 H 0.09 0.15 0.11 -0.55 8.37 8.17 2kr4A2 LEU 23 HA 0.02 0.21 0.54 -0.75 4.35 4.36 2kr4A2 LEU 23 HB2 0.07 0.03 0.14 -0.04 1.64 1.85 2kr4A2 LEU 23 HB3 -0.02 -0.01 0.15 -0.04 1.64 1.72 2kr4A2 LEU 23 HG -0.01 0.05 -0.01 -0.04 1.64 1.62 2kr4A2 LEU 23 HD13 -0.15 -0.00 0.02 -0.04 0.93 0.75 2kr4A2 LEU 23 HD23 -0.14 0.00 -0.03 -0.04 0.89 0.68 2kr4A2 MET 24 H 0.00 0.55 0.35 -0.55 8.47 8.82 2kr4A2 MET 24 HA 0.01 0.04 0.18 -0.75 4.52 3.99 2kr4A2 MET 24 HB2 0.00 -0.13 -0.07 -0.04 2.15 1.91 2kr4A2 MET 24 HB3 0.01 -0.00 -0.05 -0.04 2.03 1.95 2kr4A2 MET 24 HG2 -0.01 0.32 -0.14 -0.04 2.63 2.76 2kr4A2 MET 24 HG3 -0.03 -0.08 -0.26 -0.04 2.56 2.15 2kr4A2 MET 24 HE3 0.01 -0.00 -0.24 -0.04 2.10 1.83 2kr4A2 THR 25 H -0.07 0.19 -0.08 -0.55 8.28 7.77 2kr4A2 THR 25 HA -0.11 0.00 0.29 -0.75 4.39 3.82 2kr4A2 THR 25 HB -0.07 0.01 -0.09 -0.04 4.32 4.13 2kr4A2 THR 25 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.09 2kr4A2 ASP 26 H -0.02 0.49 -0.66 -0.55 8.40 7.66 2kr4A2 ASP 26 HA -0.02 0.22 0.77 -0.75 4.63 4.84 2kr4A2 ASP 26 HB2 -0.00 -0.08 0.22 -0.04 2.71 2.81 2kr4A2 ASP 26 HB3 -0.00 -0.03 0.15 -0.04 2.70 2.78 2kr4A2 PRO 27 HA -0.01 0.14 0.61 -0.51 4.44 4.68 2kr4A2 PRO 27 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.23 2kr4A2 PRO 27 HB3 -0.02 0.06 -0.01 -0.04 2.02 2.02 2kr4A2 PRO 27 HG2 -0.03 0.12 0.20 -0.04 2.03 2.28 2kr4A2 PRO 27 HG3 -0.05 -0.03 -0.05 -0.04 2.03 1.86 2kr4A2 PRO 27 HD2 -0.04 0.24 0.03 -0.04 3.68 3.86 2kr4A2 PRO 27 HD3 -0.05 0.01 -0.38 -0.04 3.65 3.19 2kr4A2 VAL 28 H 0.00 0.78 0.40 -0.55 8.24 8.88 2kr4A2 VAL 28 HA -0.00 0.10 0.83 -0.75 4.13 4.31 2kr4A2 VAL 28 HB 0.01 -0.01 -0.10 -0.04 2.12 1.98 2kr4A2 VAL 28 HG13 0.01 0.00 -0.25 -0.04 0.97 0.69 2kr4A2 VAL 28 HG23 0.00 0.01 -0.27 -0.04 0.95 0.66 2kr4A2 ARG 29 H 0.00 0.75 0.28 -0.55 8.46 8.94 2kr4A2 ARG 29 HA 0.00 0.12 0.63 -0.75 4.34 4.34 2kr4A2 ARG 29 HB2 -0.00 -0.09 0.04 -0.04 1.90 1.81 2kr4A2 ARG 29 HB3 0.00 0.07 0.16 -0.04 1.80 1.99 2kr4A2 ARG 29 HG2 0.00 0.13 -0.24 -0.04 1.67 1.52 2kr4A2 ARG 29 HG3 -0.00 -0.01 -0.06 -0.04 1.67 1.55 2kr4A2 ARG 29 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.07 2kr4A2 ARG 29 HD3 0.00 0.00 -0.07 -0.04 3.22 3.11 2kr4A2 LEU 30 H 0.00 0.67 0.33 -0.55 8.37 8.83 2kr4A2 LEU 30 HA 0.01 0.26 0.74 -0.75 4.35 4.61 2kr4A2 LEU 30 HB2 0.01 -0.10 0.08 -0.04 1.64 1.58 2kr4A2 LEU 30 HB3 0.01 -0.01 0.08 -0.04 1.64 1.68 2kr4A2 LEU 30 HG 0.01 0.10 -0.13 -0.04 1.64 1.58 2kr4A2 LEU 30 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.79 2kr4A2 LEU 30 HD23 0.02 0.02 -0.24 -0.04 0.89 0.65 2kr4A2 PRO 31 HA 0.00 0.15 0.19 -0.51 4.44 4.28 2kr4A2 PRO 31 HB2 0.01 0.03 0.05 -0.04 2.28 2.32 2kr4A2 PRO 31 HB3 0.01 0.09 0.14 -0.04 2.02 2.22 2kr4A2 PRO 31 HG2 0.01 -0.03 0.11 -0.04 2.03 2.07 2kr4A2 PRO 31 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 2kr4A2 PRO 31 HD2 0.01 0.02 0.20 -0.04 3.68 3.87 2kr4A2 PRO 31 HD3 0.01 0.34 0.24 -0.04 3.65 4.20 2kr4A2 SER 32 H 0.01 0.07 -0.17 -0.55 8.46 7.82 2kr4A2 SER 32 HA 0.00 0.16 0.57 -0.75 4.49 4.47 2kr4A2 SER 32 HB2 0.00 -0.08 0.02 -0.04 3.95 3.85 2kr4A2 SER 32 HB3 0.00 0.04 0.13 -0.04 3.93 4.07 2kr4A2 GLY 33 H 0.00 0.46 -0.39 -0.55 8.43 7.96 2kr4A2 GLY 33 HA2 -0.00 0.06 0.26 -0.51 4.01 3.81 2kr4A2 GLY 33 HA3 -0.00 0.10 0.55 -0.51 4.01 4.15 2kr4A2 THR 34 H -0.00 -0.03 -0.22 -0.55 8.28 7.48 2kr4A2 THR 34 HA -0.02 0.11 0.57 -0.75 4.39 4.29 2kr4A2 THR 34 HB 0.00 -0.10 0.01 -0.04 4.32 4.19 2kr4A2 THR 34 HG23 -0.02 0.00 -0.11 -0.04 1.22 1.05 2kr4A2 VAL 35 H -0.02 0.18 0.20 -0.55 8.24 8.04 2kr4A2 VAL 35 HA -0.00 0.26 0.91 -0.75 4.13 4.53 2kr4A2 VAL 35 HB -0.02 0.01 0.09 -0.04 2.12 2.16 2kr4A2 VAL 35 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.79 2kr4A2 VAL 35 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.81 2kr4A2 MET 36 H 0.00 0.76 0.36 -0.55 8.47 9.04 2kr4A2 MET 36 HA 0.01 0.12 0.75 -0.75 4.52 4.64 2kr4A2 MET 36 HB2 0.04 0.02 -0.19 -0.04 2.15 1.97 2kr4A2 MET 36 HB3 0.03 0.06 -0.06 -0.04 2.03 2.02 2kr4A2 MET 36 HG2 0.09 0.02 -0.01 -0.04 2.63 2.68 2kr4A2 MET 36 HG3 0.06 0.08 0.07 -0.04 2.56 2.73 2kr4A2 MET 36 HE3 0.04 0.05 0.03 -0.04 2.10 2.17 2kr4A2 ASP 37 H 0.04 0.11 0.19 -0.55 8.40 8.19 2kr4A2 ASP 37 HA 0.01 0.25 0.74 -0.75 4.63 4.88 2kr4A2 ASP 37 HB2 0.02 0.09 0.10 -0.04 2.71 2.87 2kr4A2 ASP 37 HB3 0.04 -0.06 0.21 -0.04 2.70 2.85 2kr4A2 ARG 38 H 0.01 0.64 0.29 -0.55 8.46 8.85 2kr4A2 ARG 38 HA 0.02 0.06 0.31 -0.75 4.34 3.97 2kr4A2 ARG 38 HB2 0.01 0.15 0.14 -0.04 1.90 2.15 2kr4A2 ARG 38 HB3 0.01 -0.02 0.13 -0.04 1.80 1.88 2kr4A2 ARG 38 HG2 0.01 -0.04 -0.08 -0.04 1.67 1.52 2kr4A2 ARG 38 HG3 0.01 0.01 0.00 -0.04 1.67 1.65 2kr4A2 ARG 38 HD2 0.00 0.03 -0.00 -0.04 3.22 3.20 2kr4A2 ARG 38 HD3 0.01 0.00 -0.03 -0.04 3.22 3.15 2kr4A2 SER 39 H 0.02 0.13 -0.09 -0.55 8.46 7.97 2kr4A2 SER 39 HA 0.02 0.12 0.37 -0.75 4.49 4.25 2kr4A2 SER 39 HB2 0.03 -0.04 0.07 -0.04 3.95 3.97 2kr4A2 SER 39 HB3 0.02 0.07 0.04 -0.04 3.93 4.02 2kr4A2 ILE 40 H 0.04 0.03 -0.19 -0.55 8.25 7.58 2kr4A2 ILE 40 HA 0.05 0.12 0.49 -0.75 4.18 4.08 2kr4A2 ILE 40 HB 0.07 -0.03 0.16 -0.04 1.89 2.05 2kr4A2 ILE 40 HG12 0.06 0.10 0.03 -0.04 1.49 1.63 2kr4A2 ILE 40 HG13 0.05 -0.03 -0.00 -0.04 1.21 1.18 2kr4A2 ILE 40 HG23 0.08 0.01 -0.04 -0.04 0.93 0.95 2kr4A2 ILE 40 HD13 0.08 -0.02 0.07 -0.04 0.88 0.96 2kr4A2 ILE 41 H 0.04 0.49 -0.10 -0.55 8.25 8.13 2kr4A2 ILE 41 HA 0.06 0.07 0.47 -0.75 4.18 4.02 2kr4A2 ILE 41 HB 0.04 -0.05 0.01 -0.04 1.89 1.85 2kr4A2 ILE 41 HG12 0.03 0.01 -0.14 -0.04 1.49 1.36 2kr4A2 ILE 41 HG13 0.04 0.01 -0.20 -0.04 1.21 1.02 2kr4A2 ILE 41 HG23 0.03 0.03 -0.04 -0.04 0.93 0.91 2kr4A2 ILE 41 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.87 2kr4A2 LEU 42 H 0.03 0.55 -0.07 -0.55 8.37 8.34 2kr4A2 LEU 42 HA 0.03 0.02 0.35 -0.75 4.35 3.99 2kr4A2 LEU 42 HB2 0.01 -0.02 0.07 -0.04 1.64 1.66 2kr4A2 LEU 42 HB3 0.02 0.00 0.09 -0.04 1.64 1.71 2kr4A2 LEU 42 HG 0.02 0.08 0.16 -0.04 1.64 1.85 2kr4A2 LEU 42 HD13 0.01 0.00 -0.17 -0.04 0.93 0.73 2kr4A2 LEU 42 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 2kr4A2 ARG 43 H 0.04 0.40 -0.27 -0.55 8.46 8.07 2kr4A2 ARG 43 HA 0.01 0.02 0.47 -0.75 4.34 4.09 2kr4A2 ARG 43 HB2 0.02 0.02 0.13 -0.04 1.90 2.04 2kr4A2 ARG 43 HB3 0.04 0.05 0.19 -0.04 1.80 2.04 2kr4A2 ARG 43 HG2 0.01 0.02 -0.18 -0.04 1.67 1.49 2kr4A2 ARG 43 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 2kr4A2 ARG 43 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 2kr4A2 ARG 43 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 2kr4A2 HIS 44 H 0.11 0.53 -0.07 -0.55 8.41 8.44 2kr4A2 HIS 44 HA -0.03 0.02 0.50 -0.75 4.63 4.37 2kr4A2 HIS 44 HB2 -0.04 -0.01 0.18 -0.04 3.26 3.36 2kr4A2 HIS 44 HB3 -0.02 0.07 0.19 -0.04 3.20 3.40 2kr4A2 HIS 44 HD2 -0.09 -0.03 0.03 -0.04 6.97 6.83 2kr4A2 HIS 44 HE1 -0.05 -0.02 -0.27 -0.04 7.75 7.36 2kr4A2 LEU 45 H 0.07 0.52 -0.06 -0.55 8.37 8.36 2kr4A2 LEU 45 HA 0.01 0.20 0.34 -0.75 4.35 4.14 2kr4A2 LEU 45 HB2 0.03 0.06 0.11 -0.04 1.64 1.80 2kr4A2 LEU 45 HB3 0.01 -0.07 -0.04 -0.04 1.64 1.49 2kr4A2 LEU 45 HG 0.03 0.01 -0.01 -0.04 1.64 1.63 2kr4A2 LEU 45 HD13 0.08 0.03 -0.11 -0.04 0.93 0.89 2kr4A2 LEU 45 HD23 0.03 -0.06 -0.28 -0.04 0.89 0.54 2kr4A2 LEU 46 H -0.01 0.41 -0.27 -0.55 8.37 7.95 2kr4A2 LEU 46 HA -0.02 -0.02 0.44 -0.75 4.35 4.00 2kr4A2 LEU 46 HB2 -0.01 0.00 0.13 -0.04 1.64 1.72 2kr4A2 LEU 46 HB3 -0.02 0.15 0.15 -0.04 1.64 1.88 2kr4A2 LEU 46 HG -0.02 0.02 -0.08 -0.04 1.64 1.52 2kr4A2 LEU 46 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 2kr4A2 LEU 46 HD23 -0.01 -0.03 -0.00 -0.04 0.89 0.82 2kr4A2 ASN 47 H -0.10 0.31 -0.31 -0.55 8.53 7.88 2kr4A2 ASN 47 HA -0.08 0.01 0.66 -0.75 4.76 4.60 2kr4A2 ASN 47 HB2 -0.13 -0.06 0.12 -0.04 2.88 2.78 2kr4A2 ASN 47 HB3 -0.31 0.16 0.22 -0.04 2.79 2.81 2kr4A2 ASN 47 HD21 -0.24 0.07 -0.23 -0.04 7.03 6.59 2kr4A2 ASN 47 HD22 -0.12 -0.08 -0.08 -0.04 7.74 7.42 2kr4A2 SER 48 H -0.17 0.67 0.15 -0.55 8.46 8.57 2kr4A2 SER 48 HA -0.05 0.09 0.54 -0.75 4.49 4.31 2kr4A2 SER 48 HB2 -0.05 -0.04 -0.06 -0.04 3.95 3.77 2kr4A2 SER 48 HB3 -0.08 0.11 -0.09 -0.04 3.93 3.83 2kr4A2 PRO 49 HA 0.02 0.14 0.50 -0.51 4.44 4.59 2kr4A2 PRO 49 HB2 0.01 -0.07 0.22 -0.04 2.28 2.40 2kr4A2 PRO 49 HB3 0.00 -0.00 0.16 -0.04 2.02 2.14 2kr4A2 PRO 49 HG2 0.00 -0.01 0.12 -0.04 2.03 2.10 2kr4A2 PRO 49 HG3 -0.00 0.01 0.11 -0.04 2.03 2.10 2kr4A2 PRO 49 HD2 -0.02 0.08 0.14 -0.04 3.68 3.85 2kr4A2 PRO 49 HD3 -0.02 0.17 0.18 -0.04 3.65 3.94 2kr4A2 THR 50 H 0.09 0.70 0.17 -0.55 8.28 8.69 2kr4A2 THR 50 HA 0.06 0.19 0.76 -0.75 4.39 4.64 2kr4A2 THR 50 HB 0.09 -0.05 -0.11 -0.04 4.32 4.21 2kr4A2 THR 50 HG23 0.03 -0.00 -0.32 -0.04 1.22 0.89 2kr4A2 ASP 51 H 0.04 0.54 0.05 -0.55 8.40 8.49 2kr4A2 ASP 51 HA -0.00 0.14 0.47 -0.75 4.63 4.48 2kr4A2 ASP 51 HB2 0.02 0.16 0.03 -0.04 2.71 2.87 2kr4A2 ASP 51 HB3 0.01 -0.22 0.15 -0.04 2.70 2.59 2kr4A2 PRO 52 HA -1.51 0.19 0.25 -0.51 4.44 2.86 2kr4A2 PRO 52 HB2 -0.58 0.01 0.03 -0.04 2.28 1.70 2kr4A2 PRO 52 HB3 -0.49 0.10 0.10 -0.04 2.02 1.69 2kr4A2 PRO 52 HG2 0.15 -0.02 0.03 -0.04 2.03 2.15 2kr4A2 PRO 52 HG3 -0.01 0.00 -0.01 -0.04 2.03 1.97 2kr4A2 PRO 52 HD2 -0.02 0.02 0.20 -0.04 3.68 3.85 2kr4A2 PRO 52 HD3 -0.10 0.29 0.23 -0.04 3.65 4.03 2kr4A2 PHE 53 H 0.00 -0.14 -0.31 -0.55 8.34 7.35 2kr4A2 PHE 53 HA -0.07 0.25 0.78 -0.75 4.62 4.82 2kr4A2 PHE 53 HB2 -0.05 -0.07 -0.02 -0.04 3.15 2.97 2kr4A2 PHE 53 HB3 -0.04 0.06 0.01 -0.04 3.06 3.05 2kr4A2 PHE 53 HD2 -0.05 -0.02 -0.06 -0.04 7.28 7.10 2kr4A2 PHE 53 HE2 -0.03 -0.03 -0.05 -0.04 7.38 7.24 2kr4A2 PHE 53 HZ -0.02 -0.08 -0.13 -0.04 7.32 7.05 2kr4A2 ASN 54 H 0.05 -0.14 -0.02 -0.55 8.53 7.87 2kr4A2 ASN 54 HA 0.04 0.25 0.68 -0.75 4.76 4.98 2kr4A2 ASN 54 HB2 0.05 0.02 -0.03 -0.04 2.88 2.88 2kr4A2 ASN 54 HB3 0.03 -0.08 0.06 -0.04 2.79 2.76 2kr4A2 ASN 54 HD21 0.02 0.05 0.04 -0.04 7.03 7.09 2kr4A2 ASN 54 HD22 0.01 0.02 0.03 -0.04 7.74 7.77 2kr4A2 ARG 55 H -0.01 0.17 0.00 -0.55 8.46 8.07 2kr4A2 ARG 55 HA 0.03 0.13 0.28 -0.75 4.34 4.02 2kr4A2 ARG 55 HB2 0.02 0.14 -0.15 -0.04 1.90 1.87 2kr4A2 ARG 55 HB3 0.02 -0.02 0.10 -0.04 1.80 1.87 2kr4A2 ARG 55 HG2 -0.00 -0.04 -0.36 -0.04 1.67 1.22 2kr4A2 ARG 55 HG3 0.01 -0.00 -0.15 -0.04 1.67 1.49 2kr4A2 ARG 55 HD2 0.05 -0.03 -0.06 -0.04 3.22 3.14 2kr4A2 ARG 55 HD3 0.07 0.11 -0.08 -0.04 3.22 3.28 2kr4A2 GLN 56 H 0.02 -0.08 -0.49 -0.55 8.47 7.38 2kr4A2 GLN 56 HA 0.02 0.11 0.62 -0.75 4.36 4.36 2kr4A2 GLN 56 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 2kr4A2 GLN 56 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 2kr4A2 GLN 56 HG2 0.02 -0.16 -0.03 -0.04 2.40 2.19 2kr4A2 GLN 56 HG3 0.02 0.10 -0.27 -0.04 2.39 2.20 2kr4A2 GLN 56 HE21 0.01 0.02 -0.01 -0.04 6.97 6.96 2kr4A2 GLN 56 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 2kr4A2 MET 57 H 0.01 0.08 0.16 -0.55 8.47 8.17 2kr4A2 MET 57 HA 0.02 0.29 0.60 -0.75 4.52 4.68 2kr4A2 MET 57 HB2 0.01 0.03 0.16 -0.04 2.15 2.30 2kr4A2 MET 57 HB3 0.01 -0.06 0.14 -0.04 2.03 2.07 2kr4A2 MET 57 HG2 0.01 -0.03 -0.02 -0.04 2.63 2.55 2kr4A2 MET 57 HG3 0.01 -0.06 -0.27 -0.04 2.56 2.20 2kr4A2 MET 57 HE3 0.01 -0.04 -0.08 -0.04 2.10 1.94 2kr4A2 LEU 58 H 0.03 0.65 0.05 -0.55 8.37 8.55 2kr4A2 LEU 58 HA 0.02 0.04 0.64 -0.75 4.35 4.30 2kr4A2 LEU 58 HB2 0.03 0.02 -0.56 -0.04 1.64 1.09 2kr4A2 LEU 58 HB3 0.05 0.07 -0.43 -0.04 1.64 1.28 2kr4A2 LEU 58 HG 0.03 -0.07 -0.18 -0.04 1.64 1.37 2kr4A2 LEU 58 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.73 2kr4A2 LEU 58 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 2kr4A2 THR 59 H 0.02 0.20 0.13 -0.55 8.28 8.08 2kr4A2 THR 59 HA 0.02 0.23 0.49 -0.75 4.39 4.37 2kr4A2 THR 59 HB 0.01 0.14 -0.18 -0.04 4.32 4.25 2kr4A2 THR 59 HG23 0.01 -0.04 -0.07 -0.04 1.22 1.08 2kr4A2 GLU 60 H 0.01 0.24 0.13 -0.55 8.60 8.43 2kr4A2 GLU 60 HA 0.01 0.08 0.29 -0.75 4.29 3.91 2kr4A2 GLU 60 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 2kr4A2 GLU 60 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 2kr4A2 GLU 60 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 2kr4A2 GLU 60 HG3 0.01 -0.01 0.10 -0.04 2.34 2.39 2kr4A2 SER 61 H 0.01 0.02 -0.39 -0.55 8.46 7.55 2kr4A2 SER 61 HA 0.00 0.15 0.49 -0.75 4.49 4.38 2kr4A2 SER 61 HB2 0.00 0.05 0.08 -0.04 3.95 4.04 2kr4A2 SER 61 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 2kr4A2 MET 62 H 0.01 0.32 -0.26 -0.55 8.47 8.00 2kr4A2 MET 62 HA 0.01 0.14 0.58 -0.75 4.52 4.49 2kr4A2 MET 62 HB2 0.01 0.04 0.11 -0.04 2.15 2.27 2kr4A2 MET 62 HB3 0.01 -0.02 0.17 -0.04 2.03 2.15 2kr4A2 MET 62 HG2 0.01 0.07 -0.08 -0.04 2.63 2.59 2kr4A2 MET 62 HG3 0.01 -0.13 -0.06 -0.04 2.56 2.34 2kr4A2 MET 62 HE3 0.01 0.00 -0.11 -0.04 2.10 1.96 2kr4A2 LEU 63 H 0.01 0.15 -0.31 -0.55 8.37 7.67 2kr4A2 LEU 63 HA 0.01 0.27 0.60 -0.75 4.35 4.47 2kr4A2 LEU 63 HB2 0.01 0.11 0.02 -0.04 1.64 1.73 2kr4A2 LEU 63 HB3 0.01 -0.09 -0.05 -0.04 1.64 1.48 2kr4A2 LEU 63 HG 0.01 0.03 -0.07 -0.04 1.64 1.56 2kr4A2 LEU 63 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.78 2kr4A2 LEU 63 HD23 0.02 -0.01 -0.23 -0.04 0.89 0.63 2kr4A2 GLU 64 H 0.00 0.22 0.14 -0.55 8.60 8.42 2kr4A2 GLU 64 HA 0.00 0.13 0.58 -0.75 4.29 4.25 2kr4A2 GLU 64 HB2 0.00 0.14 -0.15 -0.04 2.09 2.05 2kr4A2 GLU 64 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 2kr4A2 GLU 64 HG2 -0.00 0.06 -0.19 -0.04 2.34 2.16 2kr4A2 GLU 64 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 2kr4A2 PRO 65 HA -0.00 0.09 0.61 -0.51 4.44 4.63 2kr4A2 PRO 65 HB2 -0.01 -0.00 0.03 -0.04 2.28 2.26 2kr4A2 PRO 65 HB3 -0.01 0.05 0.08 -0.04 2.02 2.11 2kr4A2 PRO 65 HG2 -0.00 0.05 0.06 -0.04 2.03 2.10 2kr4A2 PRO 65 HG3 -0.00 0.01 0.04 -0.04 2.03 2.04 2kr4A2 PRO 65 HD2 -0.00 0.13 0.20 -0.04 3.68 3.97 2kr4A2 PRO 65 HD3 0.00 0.14 0.09 -0.04 3.65 3.84 2kr4A2 VAL 66 H -0.01 0.69 0.31 -0.55 8.24 8.69 2kr4A2 VAL 66 HA -0.01 0.19 0.63 -0.75 4.13 4.19 2kr4A2 VAL 66 HB -0.01 -0.04 0.06 -0.04 2.12 2.09 2kr4A2 VAL 66 HG13 -0.00 -0.08 -0.09 -0.04 0.97 0.75 2kr4A2 VAL 66 HG23 -0.00 0.02 -0.16 -0.04 0.95 0.76 2kr4A2 PRO 67 HA -0.02 0.12 0.53 -0.51 4.44 4.56 2kr4A2 PRO 67 HB2 -0.01 0.04 0.02 -0.04 2.28 2.29 2kr4A2 PRO 67 HB3 -0.01 0.09 0.08 -0.04 2.02 2.15 2kr4A2 PRO 67 HG2 -0.00 -0.03 0.13 -0.04 2.03 2.08 2kr4A2 PRO 67 HG3 -0.00 0.12 0.10 -0.04 2.03 2.20 2kr4A2 PRO 67 HD2 -0.00 0.07 0.29 -0.04 3.68 3.99 2kr4A2 PRO 67 HD3 -0.01 0.43 0.27 -0.04 3.65 4.30 2kr4A2 GLU 68 H -0.00 0.23 0.03 -0.55 8.60 8.30 2kr4A2 GLU 68 HA 0.01 0.11 0.30 -0.75 4.29 3.95 2kr4A2 GLU 68 HB2 0.01 0.05 0.09 -0.04 2.09 2.20 2kr4A2 GLU 68 HB3 0.01 0.04 0.09 -0.04 1.99 2.09 2kr4A2 GLU 68 HG2 0.00 -0.06 0.04 -0.04 2.34 2.28 2kr4A2 GLU 68 HG3 0.01 0.03 -0.17 -0.04 2.34 2.17 2kr4A2 LEU 69 H -0.01 0.05 -0.49 -0.55 8.37 7.37 2kr4A2 LEU 69 HA 0.02 0.16 0.79 -0.75 4.35 4.57 2kr4A2 LEU 69 HB2 -0.01 0.01 0.06 -0.04 1.64 1.65 2kr4A2 LEU 69 HB3 -0.02 0.04 -0.00 -0.04 1.64 1.61 2kr4A2 LEU 69 HG 0.02 -0.07 -0.13 -0.04 1.64 1.43 2kr4A2 LEU 69 HD13 0.02 0.03 -0.01 -0.04 0.93 0.92 2kr4A2 LEU 69 HD23 0.14 0.03 -0.03 -0.04 0.89 0.99 2kr4A2 LYS 70 H -0.04 0.31 0.01 -0.55 8.42 8.14 2kr4A2 LYS 70 HA -0.11 0.04 0.42 -0.75 4.32 3.92 2kr4A2 LYS 70 HB2 -0.04 0.09 0.23 -0.04 1.87 2.11 2kr4A2 LYS 70 HB3 -0.03 -0.00 0.27 -0.04 1.79 1.98 2kr4A2 LYS 70 HG2 -0.04 -0.04 -0.11 -0.04 1.46 1.24 2kr4A2 LYS 70 HG3 -0.05 0.07 0.15 -0.04 1.46 1.58 2kr4A2 LYS 70 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.61 2kr4A2 LYS 70 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 2kr4A2 LYS 70 HE2 -0.03 0.01 0.12 -0.04 2.99 3.04 2kr4A2 LYS 70 HE3 -0.02 -0.04 0.04 -0.04 2.99 2.93 2kr4A2 GLU 71 H -0.03 0.61 -0.07 -0.55 8.60 8.56 2kr4A2 GLU 71 HA -0.02 0.04 0.39 -0.75 4.29 3.95 2kr4A2 GLU 71 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 2kr4A2 GLU 71 HB3 -0.00 0.03 0.03 -0.04 1.99 2.01 2kr4A2 GLU 71 HG2 0.02 -0.00 -0.11 -0.04 2.34 2.20 2kr4A2 GLU 71 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 2kr4A2 GLN 72 H -0.04 0.19 -0.41 -0.55 8.47 7.67 2kr4A2 GLN 72 HA 0.06 0.06 0.60 -0.75 4.36 4.33 2kr4A2 GLN 72 HB2 0.05 0.10 0.18 -0.04 2.15 2.43 2kr4A2 GLN 72 HB3 0.26 -0.04 0.05 -0.04 2.02 2.25 2kr4A2 GLN 72 HG2 0.05 0.04 0.06 -0.04 2.40 2.51 2kr4A2 GLN 72 HG3 0.11 0.02 0.10 -0.04 2.39 2.57 2kr4A2 GLN 72 HE21 0.05 -0.04 -0.15 -0.04 6.97 6.79 2kr4A2 GLN 72 HE22 0.06 -0.00 -0.02 -0.04 7.69 7.69 2kr4A2 ILE 73 H -0.33 0.69 0.01 -0.55 8.25 8.07 2kr4A2 ILE 73 HA -0.78 -0.00 0.45 -0.75 4.18 3.10 2kr4A2 ILE 73 HB -0.31 0.13 0.20 -0.04 1.89 1.87 2kr4A2 ILE 73 HG12 -1.35 -0.04 0.07 -0.04 1.49 0.12 2kr4A2 ILE 73 HG13 -1.20 0.07 0.05 -0.04 1.21 0.09 2kr4A2 ILE 73 HG23 -0.23 -0.03 -0.05 -0.04 0.93 0.58 2kr4A2 ILE 73 HD13 -0.23 -0.04 -0.07 -0.04 0.88 0.50 2kr4A2 GLN 74 H -0.10 0.64 -0.02 -0.55 8.47 8.45 2kr4A2 GLN 74 HA -0.02 0.01 0.38 -0.75 4.36 3.98 2kr4A2 GLN 74 HB2 0.00 -0.04 0.08 -0.04 2.15 2.15 2kr4A2 GLN 74 HB3 -0.03 0.05 0.14 -0.04 2.02 2.13 2kr4A2 GLN 74 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.32 2kr4A2 GLN 74 HG3 -0.02 0.10 0.17 -0.04 2.39 2.60 2kr4A2 GLN 74 HE21 0.02 0.48 0.17 -0.04 6.97 7.60 2kr4A2 GLN 74 HE22 0.04 -0.07 -0.01 -0.04 7.69 7.61 2kr4A2 ALA 75 H 0.03 0.31 -0.35 -0.55 8.40 7.84 2kr4A2 ALA 75 HA 0.05 0.03 0.52 -0.75 4.34 4.19 2kr4A2 ALA 75 HB3 0.08 0.05 0.13 -0.04 1.41 1.62 2kr4A2 TRP 76 H 0.24 0.52 -0.07 -0.55 7.97 8.11 2kr4A2 TRP 76 HA 0.06 0.03 0.44 -0.75 4.62 4.40 2kr4A2 TRP 76 HB2 0.20 0.07 0.14 -0.04 3.23 3.59 2kr4A2 TRP 76 HB3 0.04 0.06 0.20 -0.04 3.23 3.50 2kr4A2 TRP 76 HD1 0.12 0.00 0.02 -0.04 7.22 7.32 2kr4A2 TRP 76 HE1 0.07 0.03 -0.03 -0.04 10.20 10.22 2kr4A2 TRP 76 HE3 -0.05 0.05 -0.12 -0.04 7.59 7.43 2kr4A2 TRP 76 HZ2 0.10 0.05 -0.27 -0.04 7.44 7.28 2kr4A2 TRP 76 HZ3 -0.13 -0.02 -0.04 -0.04 7.13 6.90 2kr4A2 TRP 76 HH2 0.23 -0.14 -0.16 -0.04 7.19 7.09 2kr4A2 MET 77 H 0.17 0.71 -0.00 -0.55 8.47 8.81 2kr4A2 MET 77 HA -0.07 -0.01 0.43 -0.75 4.52 4.11 2kr4A2 MET 77 HB2 0.01 0.08 0.11 -0.04 2.15 2.30 2kr4A2 MET 77 HB3 0.02 -0.02 0.03 -0.04 2.03 2.01 2kr4A2 MET 77 HG2 -0.43 -0.05 0.03 -0.04 2.63 2.14 2kr4A2 MET 77 HG3 0.08 0.09 0.08 -0.04 2.56 2.78 2kr4A2 MET 77 HE3 -0.11 0.00 0.00 -0.04 2.10 1.95 2kr4A2 ARG 78 H 0.01 0.40 -0.35 -0.55 8.46 7.97 2kr4A2 ARG 78 HA -0.01 0.02 0.44 -0.75 4.34 4.03 2kr4A2 ARG 78 HB2 0.03 0.10 0.10 -0.04 1.90 2.10 2kr4A2 ARG 78 HB3 0.01 0.12 0.14 -0.04 1.80 2.03 2kr4A2 ARG 78 HG2 -0.02 -0.08 -0.13 -0.04 1.67 1.39 2kr4A2 ARG 78 HG3 0.02 -0.06 -0.11 -0.04 1.67 1.47 2kr4A2 ARG 78 HD2 -0.11 -0.09 -0.03 -0.04 3.22 2.94 2kr4A2 ARG 78 HD3 -0.03 0.05 -0.05 -0.04 3.22 3.16 2kr4A2 GLU 79 H -0.08 0.53 -0.12 -0.55 8.60 8.39 2kr4A2 GLU 79 HA -0.09 0.02 0.50 -0.75 4.29 3.97 2kr4A2 GLU 79 HB2 -0.06 0.03 0.13 -0.04 2.09 2.15 2kr4A2 GLU 79 HB3 -0.25 0.09 0.18 -0.04 1.99 1.98 2kr4A2 GLU 79 HG2 -0.14 0.01 -0.09 -0.04 2.34 2.09 2kr4A2 GLU 79 HG3 -0.06 -0.03 0.07 -0.04 2.34 2.28 2kr4A2 LYS 80 H -0.34 0.51 -0.11 -0.55 8.42 7.93 2kr4A2 LYS 80 HA -0.24 0.05 0.46 -0.75 4.32 3.83 2kr4A2 LYS 80 HB2 -0.22 0.06 0.12 -0.04 1.87 1.79 2kr4A2 LYS 80 HB3 -0.19 -0.07 -0.03 -0.04 1.79 1.46 2kr4A2 LYS 80 HG2 -1.41 0.13 0.01 -0.04 1.46 0.15 2kr4A2 LYS 80 HG3 -1.65 -0.10 -0.07 -0.04 1.46 -0.39 2kr4A2 LYS 80 HD2 -0.35 0.05 -0.03 -0.04 1.69 1.31 2kr4A2 LYS 80 HD3 -0.56 -0.02 -0.06 -0.04 1.68 1.00 2kr4A2 LYS 80 HE2 -0.06 -0.10 -0.05 -0.04 2.99 2.74 2kr4A2 LYS 80 HE3 -0.17 0.03 -0.02 -0.04 2.99 2.79 2kr4A2 GLN 81 H -0.07 0.45 -0.15 -0.55 8.47 8.16 2kr4A2 GLN 81 HA -0.05 0.07 0.58 -0.75 4.36 4.20 2kr4A2 GLN 81 HB2 -0.00 0.06 0.12 -0.04 2.15 2.29 2kr4A2 GLN 81 HB3 -0.00 -0.05 0.01 -0.04 2.02 1.93 2kr4A2 GLN 81 HG2 0.02 -0.05 -0.03 -0.04 2.40 2.30 2kr4A2 GLN 81 HG3 0.09 0.01 0.01 -0.04 2.39 2.45 2kr4A2 GLN 81 HE21 0.07 0.29 -0.32 -0.04 6.97 6.97 2kr4A2 GLN 81 HE22 0.07 -0.06 -0.11 -0.04 7.69 7.55 2kr4A2 SER 82 H -0.06 0.47 -0.16 -0.55 8.46 8.17 2kr4A2 SER 82 HA -0.05 0.04 0.32 -0.75 4.49 4.05 2kr4A2 SER 82 HB2 -0.04 0.14 -0.09 -0.04 3.95 3.92 2kr4A2 SER 82 HB3 -0.04 -0.08 0.10 -0.04 3.93 3.87 2kr4A2 SER 83 H -0.03 0.14 -0.75 -0.55 8.46 7.28 2kr4A2 SER 83 HA -0.02 0.10 0.49 -0.75 4.49 4.30 2kr4A2 SER 83 HB2 -0.01 0.00 -0.01 -0.04 3.95 3.90 2kr4A2 SER 83 HB3 -0.01 -0.03 0.13 -0.04 3.93 3.98 2kr4A2 ASP 84 H -0.04 0.03 -0.34 -0.55 8.40 7.50 2kr4A2 ASP 84 HA -0.11 -0.03 0.23 -0.75 4.63 3.97 2kr4A2 ASP 84 HB2 -0.09 -0.00 -0.18 -0.04 2.71 2.40 2kr4A2 ASP 84 HB3 -0.05 0.20 0.20 -0.04 2.70 3.00 2kr4A2 HIS 85 H -0.29 0.07 0.02 -0.55 8.41 7.66 2kr4A2 HIS 85 HA 0.00 0.12 0.23 -0.75 4.63 4.23 2kr4A2 HIS 85 HB2 -0.00 0.03 0.05 -0.04 3.26 3.30 2kr4A2 HIS 85 HB3 -0.00 0.01 0.05 -0.04 3.20 3.21 2kr4A2 HIS 85 HD2 0.00 0.00 0.01 -0.04 6.97 6.94 2kr4A2 HIS 85 HE1 -0.00 0.01 -0.00 -0.04 7.75 7.72