============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 10 0.900 13.013 9.771 -25.038 -99.200 -91.000 TRP 20 1.040 16.067 -9.035 -20.355 -99.200 -91.000 TRP6 20 1.020 18.461 -9.140 -20.499 -99.200 -91.000 HIS 28 0.900 13.848 -15.161 -17.269 -99.200 -91.000 PHE 30 1.000 17.597 -21.722 -15.293 -99.200 -91.000 TYR 35 0.840 20.284 -17.106 -24.816 -99.200 -91.000 PHE 46 1.000 12.019 -4.830 -28.329 -99.200 -91.000 TRP 53 1.040 0.988 -1.006 -22.847 -99.200 -91.000 TRP6 53 1.020 -0.674 0.715 -22.664 -99.200 -91.000 PHE 65 1.000 10.445 -4.994 -19.740 -99.200 -91.000 HIS 72 0.900 2.225 -13.548 -28.224 -99.200 -91.000 PHE 77 1.000 11.509 -10.387 -19.750 -99.200 -91.000 HIS 94 0.900 -2.928 -1.462 -17.942 -99.200 -91.000 PHE 116 1.000 3.105 -14.476 -10.932 -99.200 -91.000 TYR 117 0.840 4.120 -15.664 -17.314 -99.200 -91.000 PHE 122 1.000 -1.251 -15.972 -19.516 -99.200 -91.000 TYR 137 0.840 20.377 -22.534 -23.523 -99.200 -91.000 TYR 144 0.840 -6.776 -15.689 -18.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kcwA12 MET 1 HA 0.01 -0.10 0.23 -0.75 4.52 3.91 2kcwA12 MET 1 HB2 0.01 -0.13 0.12 -0.04 2.15 2.11 2kcwA12 MET 1 HB3 0.01 -0.01 0.08 -0.04 2.03 2.07 2kcwA12 MET 1 HG2 0.01 0.18 -0.16 -0.04 2.63 2.62 2kcwA12 MET 1 HG3 0.01 -0.10 0.02 -0.04 2.56 2.45 2kcwA12 MET 1 HE3 0.02 -0.02 -0.03 -0.04 2.10 2.03 2kcwA12 VAL 2 H 0.01 -0.01 0.12 -0.55 8.24 7.82 2kcwA12 VAL 2 HA 0.01 0.15 0.67 -0.75 4.13 4.21 2kcwA12 VAL 2 HB 0.01 0.05 -0.01 -0.04 2.12 2.14 2kcwA12 VAL 2 HG13 0.01 0.02 0.05 -0.04 0.97 1.01 2kcwA12 VAL 2 HG23 0.01 -0.03 0.03 -0.04 0.95 0.93 2kcwA12 ILE 3 H 0.01 0.26 0.21 -0.55 8.25 8.18 2kcwA12 ILE 3 HA 0.01 0.32 0.81 -0.75 4.18 4.57 2kcwA12 ILE 3 HB 0.01 -0.01 0.00 -0.04 1.89 1.85 2kcwA12 ILE 3 HG12 0.02 0.13 -0.48 -0.04 1.49 1.11 2kcwA12 ILE 3 HG13 0.02 -0.06 -0.15 -0.04 1.21 0.98 2kcwA12 ILE 3 HG23 0.01 -0.03 -0.15 -0.04 0.93 0.72 2kcwA12 ILE 3 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 2kcwA12 SER 4 H 0.01 0.57 0.33 -0.55 8.46 8.82 2kcwA12 SER 4 HA 0.01 0.13 0.55 -0.75 4.49 4.43 2kcwA12 SER 4 HB2 0.02 -0.01 -0.06 -0.04 3.95 3.86 2kcwA12 SER 4 HB3 0.03 0.03 0.12 -0.04 3.93 4.06 2kcwA12 ILE 5 H -0.02 0.25 0.18 -0.55 8.25 8.11 2kcwA12 ILE 5 HA -0.04 0.36 1.07 -0.75 4.18 4.82 2kcwA12 ILE 5 HB -0.91 0.01 0.00 -0.04 1.89 0.96 2kcwA12 ILE 5 HG12 -0.19 -0.04 -0.21 -0.04 1.49 1.02 2kcwA12 ILE 5 HG13 -0.55 0.04 -0.16 -0.04 1.21 0.50 2kcwA12 ILE 5 HG23 -0.29 0.01 -0.19 -0.04 0.93 0.41 2kcwA12 ILE 5 HD13 -0.07 0.00 -0.32 -0.04 0.88 0.45 2kcwA12 ARG 6 H 0.13 0.50 0.32 -0.55 8.46 8.85 2kcwA12 ARG 6 HA 0.32 0.10 0.50 -0.75 4.34 4.52 2kcwA12 ARG 6 HB2 0.06 -0.01 0.14 -0.04 1.90 2.05 2kcwA12 ARG 6 HB3 0.09 0.05 -0.05 -0.04 1.80 1.85 2kcwA12 ARG 6 HG2 0.05 -0.06 -0.20 -0.04 1.67 1.42 2kcwA12 ARG 6 HG3 0.04 0.04 -0.24 -0.04 1.67 1.48 2kcwA12 ARG 6 HD2 0.00 0.10 -0.05 -0.04 3.22 3.23 2kcwA12 ARG 6 HD3 0.02 -0.03 -0.08 -0.04 3.22 3.09 2kcwA12 ARG 7 H -0.05 0.11 0.17 -0.55 8.46 8.14 2kcwA12 ARG 7 HA -0.36 0.21 0.88 -0.75 4.34 4.32 2kcwA12 ARG 7 HB2 -0.24 -0.08 0.09 -0.04 1.90 1.63 2kcwA12 ARG 7 HB3 -0.35 0.14 0.08 -0.04 1.80 1.63 2kcwA12 ARG 7 HG2 -1.01 -0.12 0.07 -0.04 1.67 0.58 2kcwA12 ARG 7 HG3 -0.51 -0.03 0.05 -0.04 1.67 1.14 2kcwA12 ARG 7 HD2 -0.73 0.06 -0.02 -0.04 3.22 2.49 2kcwA12 ARG 7 HD3 -2.04 0.02 -0.07 -0.04 3.22 1.09 2kcwA12 SER 8 H -0.16 0.60 0.11 -0.55 8.46 8.47 2kcwA12 SER 8 HA -0.05 -0.03 0.36 -0.75 4.49 4.02 2kcwA12 SER 8 HB2 -0.12 0.11 -0.05 -0.04 3.95 3.84 2kcwA12 SER 8 HB3 -0.09 -0.01 -0.05 -0.04 3.93 3.75 2kcwA12 ARG 9 H -0.08 0.05 0.11 -0.55 8.46 8.00 2kcwA12 ARG 9 HA -0.10 0.18 0.68 -0.75 4.34 4.35 2kcwA12 ARG 9 HB2 -0.13 -0.10 0.06 -0.04 1.90 1.70 2kcwA12 ARG 9 HB3 -0.25 -0.11 0.10 -0.04 1.80 1.51 2kcwA12 ARG 9 HG2 -0.10 0.06 0.03 -0.04 1.67 1.62 2kcwA12 ARG 9 HG3 -0.07 0.06 0.02 -0.04 1.67 1.64 2kcwA12 ARG 9 HD2 -0.12 -0.05 0.03 -0.04 3.22 3.04 2kcwA12 ARG 9 HD3 -0.06 0.06 0.01 -0.04 3.22 3.18 2kcwA12 HIS 10 H -0.18 0.14 0.16 -0.55 8.41 7.98 2kcwA12 HIS 10 HA -0.10 0.35 0.61 -0.75 4.63 4.74 2kcwA12 HIS 10 HB2 -0.07 0.10 0.14 -0.04 3.26 3.40 2kcwA12 HIS 10 HB3 -0.08 0.08 0.16 -0.04 3.20 3.33 2kcwA12 HIS 10 HD2 -0.05 0.06 0.11 -0.04 6.97 7.04 2kcwA12 HIS 10 HE1 -0.03 0.01 0.03 -0.04 7.75 7.72 2kcwA12 GLU 11 H -0.70 0.09 -0.00 -0.55 8.60 7.44 2kcwA12 GLU 11 HA -0.03 0.13 0.25 -0.75 4.29 3.90 2kcwA12 GLU 11 HB2 -0.09 0.04 0.09 -0.04 2.09 2.09 2kcwA12 GLU 11 HB3 -0.27 0.03 0.11 -0.04 1.99 1.81 2kcwA12 GLU 11 HG2 -0.33 -0.10 0.07 -0.04 2.34 1.94 2kcwA12 GLU 11 HG3 -0.14 0.04 -0.12 -0.04 2.34 2.08 2kcwA12 GLU 12 H -0.13 0.12 -0.41 -0.55 8.60 7.64 2kcwA12 GLU 12 HA -0.05 0.14 0.61 -0.75 4.29 4.24 2kcwA12 GLU 12 HB2 -0.03 0.01 0.13 -0.04 2.09 2.15 2kcwA12 GLU 12 HB3 -0.06 0.02 0.04 -0.04 1.99 1.95 2kcwA12 GLU 12 HG2 -0.08 0.20 -0.07 -0.04 2.34 2.34 2kcwA12 GLU 12 HG3 -0.04 -0.02 -0.15 -0.04 2.34 2.08 2kcwA12 GLY 13 H -0.07 0.49 -0.51 -0.55 8.43 7.79 2kcwA12 GLY 13 HA2 -0.12 0.09 0.16 -0.51 4.01 3.62 2kcwA12 GLY 13 HA3 -0.09 0.19 0.27 -0.51 4.01 3.88 2kcwA12 GLU 14 H -0.04 0.29 -0.22 -0.55 8.60 8.09 2kcwA12 GLU 14 HA -0.03 0.05 0.41 -0.75 4.29 3.98 2kcwA12 GLU 14 HB2 -0.01 0.07 0.06 -0.04 2.09 2.17 2kcwA12 GLU 14 HB3 -0.00 -0.01 0.09 -0.04 1.99 2.03 2kcwA12 GLU 14 HG2 -0.03 0.01 0.00 -0.04 2.34 2.28 2kcwA12 GLU 14 HG3 -0.02 0.05 0.04 -0.04 2.34 2.36 2kcwA12 GLU 15 H -0.02 0.45 -0.36 -0.55 8.60 8.13 2kcwA12 GLU 15 HA 0.03 0.05 0.59 -0.75 4.29 4.21 2kcwA12 GLU 15 HB2 0.01 0.18 0.10 -0.04 2.09 2.34 2kcwA12 GLU 15 HB3 0.03 0.00 0.06 -0.04 1.99 2.04 2kcwA12 GLU 15 HG2 0.01 -0.02 0.02 -0.04 2.34 2.30 2kcwA12 GLU 15 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.34 2kcwA12 LEU 16 H -0.03 0.37 -0.31 -0.55 8.37 7.85 2kcwA12 LEU 16 HA 0.17 0.01 0.42 -0.75 4.35 4.20 2kcwA12 LEU 16 HB2 -0.28 0.16 0.06 -0.04 1.64 1.54 2kcwA12 LEU 16 HB3 -0.59 -0.06 -0.02 -0.04 1.64 0.93 2kcwA12 LEU 16 HG -0.09 0.13 -0.11 -0.04 1.64 1.53 2kcwA12 LEU 16 HD13 -0.23 0.02 -0.10 -0.04 0.93 0.58 2kcwA12 LEU 16 HD23 0.09 -0.03 -0.20 -0.04 0.89 0.71 2kcwA12 VAL 17 H -0.03 0.49 -0.05 -0.55 8.24 8.10 2kcwA12 VAL 17 HA 0.08 0.01 0.42 -0.75 4.13 3.89 2kcwA12 VAL 17 HB 0.02 0.14 0.14 -0.04 2.12 2.38 2kcwA12 VAL 17 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 2kcwA12 VAL 17 HG23 -0.09 0.05 -0.11 -0.04 0.95 0.76 2kcwA12 ALA 18 H 0.08 0.53 -0.32 -0.55 8.40 8.14 2kcwA12 ALA 18 HA 0.10 0.00 0.38 -0.75 4.34 4.07 2kcwA12 ALA 18 HB3 0.05 0.05 0.12 -0.04 1.41 1.59 2kcwA12 ILE 19 H 0.15 0.58 -0.23 -0.55 8.25 8.20 2kcwA12 ILE 19 HA 0.09 -0.02 0.35 -0.75 4.18 3.84 2kcwA12 ILE 19 HB 0.33 0.11 0.09 -0.04 1.89 2.37 2kcwA12 ILE 19 HG12 0.10 -0.08 -0.07 -0.04 1.49 1.39 2kcwA12 ILE 19 HG13 0.11 0.12 -0.02 -0.04 1.21 1.38 2kcwA12 ILE 19 HG23 0.17 -0.04 -0.39 -0.04 0.93 0.63 2kcwA12 ILE 19 HD13 0.16 0.01 -0.42 -0.04 0.88 0.58 2kcwA12 TRP 20 H 0.43 0.72 -0.15 -0.55 7.97 8.42 2kcwA12 TRP 20 HA -0.14 -0.04 0.40 -0.75 4.62 4.09 2kcwA12 TRP 20 HB2 -0.01 -0.01 0.05 -0.04 3.23 3.21 2kcwA12 TRP 20 HB3 -0.05 0.16 0.16 -0.04 3.23 3.46 2kcwA12 TRP 20 HD1 -1.72 -0.01 -0.03 -0.04 7.22 5.42 2kcwA12 TRP 20 HE1 -0.38 -0.00 -0.06 -0.04 10.20 9.72 2kcwA12 TRP 20 HE3 -0.09 0.19 -0.02 -0.04 7.59 7.63 2kcwA12 TRP 20 HZ2 -0.22 -0.02 -0.07 -0.04 7.44 7.09 2kcwA12 TRP 20 HZ3 -0.08 0.01 -0.02 -0.04 7.13 7.00 2kcwA12 TRP 20 HH2 -0.12 0.09 0.01 -0.04 7.19 7.13 2kcwA12 CYS 21 H 0.24 0.69 -0.18 -0.55 8.50 8.71 2kcwA12 CYS 21 HA -0.79 -0.02 0.33 -0.75 4.58 3.35 2kcwA12 CYS 21 HB2 0.24 0.08 0.11 -0.04 2.97 3.36 2kcwA12 CYS 21 HB3 0.03 0.11 0.17 -0.04 2.97 3.24 2kcwA12 ARG 22 H -0.05 0.71 -0.07 -0.55 8.46 8.49 2kcwA12 ARG 22 HA -0.09 0.00 0.47 -0.75 4.34 3.97 2kcwA12 ARG 22 HB2 -0.01 0.13 0.19 -0.04 1.90 2.17 2kcwA12 ARG 22 HB3 -0.03 -0.09 0.10 -0.04 1.80 1.74 2kcwA12 ARG 22 HG2 -0.01 0.08 0.08 -0.04 1.67 1.78 2kcwA12 ARG 22 HG3 0.01 -0.04 -0.01 -0.04 1.67 1.59 2kcwA12 ARG 22 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 2kcwA12 ARG 22 HD3 -0.01 -0.05 0.04 -0.04 3.22 3.15 2kcwA12 SER 23 H -0.12 0.56 -0.25 -0.55 8.46 8.10 2kcwA12 SER 23 HA -0.01 0.01 0.50 -0.75 4.49 4.23 2kcwA12 SER 23 HB2 -0.04 0.14 0.18 -0.04 3.95 4.20 2kcwA12 SER 23 HB3 0.24 -0.08 0.10 -0.04 3.93 4.16 2kcwA12 VAL 24 H -0.50 0.60 -0.13 -0.55 8.24 7.67 2kcwA12 VAL 24 HA -0.07 -0.04 0.61 -0.75 4.13 3.88 2kcwA12 VAL 24 HB -0.89 0.15 0.18 -0.04 2.12 1.52 2kcwA12 VAL 24 HG13 -0.36 0.01 -0.13 -0.04 0.97 0.44 2kcwA12 VAL 24 HG23 -1.23 0.01 -0.01 -0.04 0.95 -0.32 2kcwA12 ASP 25 H -0.25 0.71 0.02 -0.55 8.40 8.34 2kcwA12 ASP 25 HA -0.16 -0.00 0.28 -0.75 4.63 4.00 2kcwA12 ASP 25 HB2 -0.13 0.01 0.12 -0.04 2.71 2.66 2kcwA12 ASP 25 HB3 -0.12 0.06 0.21 -0.04 2.70 2.81 2kcwA12 ALA 26 H -0.10 0.45 -0.26 -0.55 8.40 7.94 2kcwA12 ALA 26 HA -0.09 0.10 0.62 -0.75 4.34 4.21 2kcwA12 ALA 26 HB3 -0.06 -0.01 0.13 -0.04 1.41 1.42 2kcwA12 THR 27 H -0.06 0.44 -0.01 -0.55 8.28 8.10 2kcwA12 THR 27 HA -0.13 0.14 0.90 -0.75 4.39 4.54 2kcwA12 THR 27 HB -0.27 -0.15 0.19 -0.04 4.32 4.05 2kcwA12 THR 27 HG23 -0.09 -0.01 -0.13 -0.04 1.22 0.95 2kcwA12 HIS 28 H -0.06 0.63 0.24 -0.55 8.41 8.67 2kcwA12 HIS 28 HA 0.18 0.11 0.74 -0.75 4.63 4.91 2kcwA12 HIS 28 HB2 -0.14 -0.01 0.17 -0.04 3.26 3.24 2kcwA12 HIS 28 HB3 0.03 -0.07 0.20 -0.04 3.20 3.32 2kcwA12 HIS 28 HD2 0.08 -0.07 0.06 -0.04 6.97 6.99 2kcwA12 HIS 28 HE1 0.04 0.00 -0.04 -0.04 7.75 7.71 2kcwA12 ASP 29 H -0.42 0.19 -0.05 -0.55 8.40 7.57 2kcwA12 ASP 29 HA -0.22 0.08 0.15 -0.75 4.63 3.88 2kcwA12 ASP 29 HB2 -0.26 0.22 0.06 -0.04 2.71 2.68 2kcwA12 ASP 29 HB3 -0.47 -0.04 0.00 -0.04 2.70 2.15 2kcwA12 PHE 30 H -0.94 0.04 -0.64 -0.55 8.34 6.25 2kcwA12 PHE 30 HA -0.05 0.05 0.34 -0.75 4.62 4.20 2kcwA12 PHE 30 HB2 -0.12 0.01 -0.12 -0.04 3.15 2.87 2kcwA12 PHE 30 HB3 -0.08 0.01 0.04 -0.04 3.06 2.98 2kcwA12 PHE 30 HD2 -0.02 -0.00 -0.07 -0.04 7.28 7.14 2kcwA12 PHE 30 HE2 -0.06 0.08 -0.08 -0.04 7.38 7.29 2kcwA12 PHE 30 HZ -0.05 0.00 0.04 -0.04 7.32 7.27 2kcwA12 LEU 31 H -0.05 0.50 -0.36 -0.55 8.37 7.92 2kcwA12 LEU 31 HA -0.01 -0.06 0.54 -0.75 4.35 4.07 2kcwA12 LEU 31 HB2 -0.15 0.14 0.11 -0.04 1.64 1.70 2kcwA12 LEU 31 HB3 -0.19 -0.07 -0.04 -0.04 1.64 1.30 2kcwA12 LEU 31 HG -0.94 -0.06 -0.04 -0.04 1.64 0.56 2kcwA12 LEU 31 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.86 2kcwA12 LEU 31 HD23 -0.21 0.01 0.00 -0.04 0.89 0.65 2kcwA12 SER 32 H 0.07 0.22 0.26 -0.55 8.46 8.47 2kcwA12 SER 32 HA 0.04 0.16 0.45 -0.75 4.49 4.38 2kcwA12 SER 32 HB2 0.15 -0.13 0.11 -0.04 3.95 4.04 2kcwA12 SER 32 HB3 0.09 -0.03 0.14 -0.04 3.93 4.09 2kcwA12 ALA 33 H 0.05 0.22 0.17 -0.55 8.40 8.28 2kcwA12 ALA 33 HA 0.04 0.13 0.20 -0.75 4.34 3.96 2kcwA12 ALA 33 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 2kcwA12 GLU 34 H 0.09 0.10 -0.17 -0.55 8.60 8.07 2kcwA12 GLU 34 HA 0.08 0.12 0.48 -0.75 4.29 4.21 2kcwA12 GLU 34 HB2 0.10 -0.03 0.09 -0.04 2.09 2.21 2kcwA12 GLU 34 HB3 0.08 0.06 0.03 -0.04 1.99 2.12 2kcwA12 GLU 34 HG2 0.05 0.04 0.03 -0.04 2.34 2.42 2kcwA12 GLU 34 HG3 0.06 -0.06 0.05 -0.04 2.34 2.34 2kcwA12 TYR 35 H 0.23 0.14 -0.16 -0.55 8.29 7.95 2kcwA12 TYR 35 HA 0.08 0.04 0.39 -0.75 4.56 4.32 2kcwA12 TYR 35 HB2 0.13 -0.02 0.10 -0.04 3.06 3.22 2kcwA12 TYR 35 HB3 0.06 0.11 0.08 -0.04 2.98 3.19 2kcwA12 TYR 35 HD2 -0.00 -0.02 0.07 -0.04 7.15 7.15 2kcwA12 TYR 35 HE2 0.06 0.01 -0.02 -0.04 6.85 6.87 2kcwA12 ARG 36 H 0.12 0.66 -0.26 -0.55 8.46 8.43 2kcwA12 ARG 36 HA 0.07 0.00 0.32 -0.75 4.34 3.97 2kcwA12 ARG 36 HB2 0.01 0.20 -0.18 -0.04 1.90 1.89 2kcwA12 ARG 36 HB3 0.05 0.09 0.03 -0.04 1.80 1.92 2kcwA12 ARG 36 HG2 0.00 -0.00 -0.05 -0.04 1.67 1.57 2kcwA12 ARG 36 HG3 0.10 -0.07 -0.08 -0.04 1.67 1.58 2kcwA12 ARG 36 HD2 -0.17 -0.03 -0.03 -0.04 3.22 2.95 2kcwA12 ARG 36 HD3 -0.10 -0.07 -0.01 -0.04 3.22 3.00 2kcwA12 THR 37 H 0.09 0.53 -0.23 -0.55 8.28 8.12 2kcwA12 THR 37 HA 0.07 0.01 0.38 -0.75 4.39 4.09 2kcwA12 THR 37 HB 0.07 0.12 0.24 -0.04 4.32 4.70 2kcwA12 THR 37 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.15 2kcwA12 GLU 38 H 0.10 0.56 -0.03 -0.55 8.60 8.69 2kcwA12 GLU 38 HA 0.03 0.03 0.36 -0.75 4.29 3.96 2kcwA12 GLU 38 HB2 0.17 0.05 0.15 -0.04 2.09 2.42 2kcwA12 GLU 38 HB3 0.08 -0.03 0.03 -0.04 1.99 2.03 2kcwA12 GLU 38 HG2 0.05 -0.02 0.03 -0.04 2.34 2.36 2kcwA12 GLU 38 HG3 0.08 0.11 0.08 -0.04 2.34 2.57 2kcwA12 LEU 39 H 0.09 0.61 -0.17 -0.55 8.37 8.35 2kcwA12 LEU 39 HA -0.09 0.01 0.53 -0.75 4.35 4.04 2kcwA12 LEU 39 HB2 0.15 0.13 0.14 -0.04 1.64 2.02 2kcwA12 LEU 39 HB3 -0.04 -0.05 -0.02 -0.04 1.64 1.49 2kcwA12 LEU 39 HG -0.01 0.06 0.05 -0.04 1.64 1.69 2kcwA12 LEU 39 HD13 -0.37 -0.02 -0.07 -0.04 0.93 0.44 2kcwA12 LEU 39 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.89 2kcwA12 GLU 40 H 0.03 0.70 -0.04 -0.55 8.60 8.75 2kcwA12 GLU 40 HA -0.67 -0.04 0.28 -0.75 4.29 3.11 2kcwA12 GLU 40 HB2 0.28 0.08 0.13 -0.04 2.09 2.54 2kcwA12 GLU 40 HB3 0.05 0.07 0.13 -0.04 1.99 2.19 2kcwA12 GLU 40 HG2 -0.01 -0.04 -0.06 -0.04 2.34 2.19 2kcwA12 GLU 40 HG3 0.18 -0.04 0.04 -0.04 2.34 2.48 2kcwA12 ASP 41 H -0.06 0.60 -0.22 -0.55 8.40 8.17 2kcwA12 ASP 41 HA -0.06 0.00 0.39 -0.75 4.63 4.21 2kcwA12 ASP 41 HB2 -0.02 0.02 0.09 -0.04 2.71 2.77 2kcwA12 ASP 41 HB3 -0.03 0.11 0.14 -0.04 2.70 2.88 2kcwA12 LEU 42 H -0.12 0.48 -0.12 -0.55 8.37 8.07 2kcwA12 LEU 42 HA -0.07 0.07 0.40 -0.75 4.35 3.99 2kcwA12 LEU 42 HB2 -0.10 -0.02 0.07 -0.04 1.64 1.55 2kcwA12 LEU 42 HB3 -0.08 0.08 0.15 -0.04 1.64 1.75 2kcwA12 LEU 42 HG -0.22 0.16 0.15 -0.04 1.64 1.69 2kcwA12 LEU 42 HD13 -0.25 -0.02 -0.21 -0.04 0.93 0.40 2kcwA12 LEU 42 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 2kcwA12 VAL 43 H -0.34 0.69 -0.12 -0.55 8.24 7.92 2kcwA12 VAL 43 HA -0.20 -0.03 0.41 -0.75 4.13 3.56 2kcwA12 VAL 43 HB -0.83 0.13 0.15 -0.04 2.12 1.53 2kcwA12 VAL 43 HG13 -0.76 -0.02 -0.06 -0.04 0.97 0.08 2kcwA12 VAL 43 HG23 -1.22 -0.02 -0.04 -0.04 0.95 -0.37 2kcwA12 ARG 44 H -0.19 0.79 -0.05 -0.55 8.46 8.46 2kcwA12 ARG 44 HA -0.10 -0.06 0.43 -0.75 4.34 3.86 2kcwA12 ARG 44 HB2 -0.07 0.16 0.11 -0.04 1.90 2.06 2kcwA12 ARG 44 HB3 -0.05 -0.06 0.08 -0.04 1.80 1.72 2kcwA12 ARG 44 HG2 -0.09 -0.04 0.07 -0.04 1.67 1.57 2kcwA12 ARG 44 HG3 -0.05 -0.01 -0.05 -0.04 1.67 1.52 2kcwA12 ARG 44 HD2 -0.02 0.00 0.01 -0.04 3.22 3.17 2kcwA12 ARG 44 HD3 -0.03 -0.07 0.03 -0.04 3.22 3.11 2kcwA12 SER 45 H -0.06 0.28 -0.75 -0.55 8.46 7.38 2kcwA12 SER 45 HA -0.02 0.08 0.63 -0.75 4.49 4.42 2kcwA12 SER 45 HB2 -0.02 0.08 0.12 -0.04 3.95 4.09 2kcwA12 SER 45 HB3 -0.01 -0.08 0.15 -0.04 3.93 3.95 2kcwA12 PHE 46 H 0.02 0.30 -0.34 -0.55 8.34 7.76 2kcwA12 PHE 46 HA -0.08 0.12 0.85 -0.75 4.62 4.75 2kcwA12 PHE 46 HB2 -0.10 0.08 -0.17 -0.04 3.15 2.92 2kcwA12 PHE 46 HB3 -0.16 0.01 0.15 -0.04 3.06 3.01 2kcwA12 PHE 46 HD2 -0.10 0.02 -0.04 -0.04 7.28 7.12 2kcwA12 PHE 46 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.26 2kcwA12 PHE 46 HZ 0.04 -0.01 -0.09 -0.04 7.32 7.22 2kcwA12 LEU 47 H -0.09 0.61 0.27 -0.55 8.37 8.62 2kcwA12 LEU 47 HA -0.52 0.01 0.33 -0.75 4.35 3.41 2kcwA12 LEU 47 HB2 -0.24 0.07 0.06 -0.04 1.64 1.48 2kcwA12 LEU 47 HB3 -0.43 -0.04 0.02 -0.04 1.64 1.14 2kcwA12 LEU 47 HG -0.16 0.05 0.08 -0.04 1.64 1.56 2kcwA12 LEU 47 HD13 -0.36 -0.03 -0.24 -0.04 0.93 0.26 2kcwA12 LEU 47 HD23 -0.37 -0.01 -0.08 -0.04 0.89 0.39 2kcwA12 PRO 48 HA -0.11 0.03 0.55 -0.51 4.44 4.40 2kcwA12 PRO 48 HB2 -0.07 0.07 -0.07 -0.04 2.28 2.18 2kcwA12 PRO 48 HB3 -0.04 0.03 0.15 -0.04 2.02 2.11 2kcwA12 PRO 48 HG2 -0.06 0.25 0.04 -0.04 2.03 2.21 2kcwA12 PRO 48 HG3 -0.08 -0.19 -0.13 -0.04 2.03 1.58 2kcwA12 PRO 48 HD2 -0.11 0.13 -0.28 -0.04 3.68 3.38 2kcwA12 PRO 48 HD3 -0.14 0.06 0.07 -0.04 3.65 3.60 2kcwA12 GLU 49 H -0.23 0.39 -0.45 -0.55 8.60 7.77 2kcwA12 GLU 49 HA -0.11 0.11 0.81 -0.75 4.29 4.35 2kcwA12 GLU 49 HB2 -0.11 0.08 -0.03 -0.04 2.09 1.99 2kcwA12 GLU 49 HB3 -0.09 -0.05 0.03 -0.04 1.99 1.84 2kcwA12 GLU 49 HG2 -0.07 0.03 -0.20 -0.04 2.34 2.05 2kcwA12 GLU 49 HG3 -0.07 -0.07 -0.41 -0.04 2.34 1.75 2kcwA12 ALA 50 H -0.44 0.40 0.16 -0.55 8.40 7.98 2kcwA12 ALA 50 HA -0.29 0.06 0.42 -0.75 4.34 3.77 2kcwA12 ALA 50 HB3 -0.98 -0.02 0.00 -0.04 1.41 0.37 2kcwA12 PRO 51 HA -0.18 0.17 0.40 -0.51 4.44 4.32 2kcwA12 PRO 51 HB2 -0.14 0.01 0.23 -0.04 2.28 2.34 2kcwA12 PRO 51 HB3 -0.11 0.04 0.13 -0.04 2.02 2.04 2kcwA12 PRO 51 HG2 -0.02 -0.00 0.04 -0.04 2.03 2.00 2kcwA12 PRO 51 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 2kcwA12 PRO 51 HD2 -0.09 0.03 0.12 -0.04 3.68 3.70 2kcwA12 PRO 51 HD3 -0.09 0.17 0.21 -0.04 3.65 3.90 2kcwA12 LEU 52 H -0.19 0.60 -0.25 -0.55 8.37 7.98 2kcwA12 LEU 52 HA 0.04 0.05 0.41 -0.75 4.35 4.10 2kcwA12 LEU 52 HB2 -0.14 0.05 0.02 -0.04 1.64 1.53 2kcwA12 LEU 52 HB3 0.03 0.01 0.01 -0.04 1.64 1.65 2kcwA12 LEU 52 HG -0.21 -0.07 -0.21 -0.04 1.64 1.11 2kcwA12 LEU 52 HD13 -0.42 0.03 0.00 -0.04 0.93 0.50 2kcwA12 LEU 52 HD23 0.13 -0.01 -0.16 -0.04 0.89 0.81 2kcwA12 TRP 53 H 0.32 0.60 0.45 -0.55 7.97 8.80 2kcwA12 TRP 53 HA 0.01 0.20 0.94 -0.75 4.62 5.01 2kcwA12 TRP 53 HB2 0.05 -0.05 0.08 -0.04 3.23 3.27 2kcwA12 TRP 53 HB3 -0.03 -0.01 -0.04 -0.04 3.23 3.12 2kcwA12 TRP 53 HD1 0.07 -0.05 -0.02 -0.04 7.22 7.19 2kcwA12 TRP 53 HE1 0.06 0.09 0.03 -0.04 10.20 10.34 2kcwA12 TRP 53 HE3 0.00 -0.06 -0.36 -0.04 7.59 7.14 2kcwA12 TRP 53 HZ2 0.06 0.01 -0.01 -0.04 7.44 7.45 2kcwA12 TRP 53 HZ3 0.10 -0.01 -0.07 -0.04 7.13 7.11 2kcwA12 TRP 53 HH2 0.07 -0.00 -0.02 -0.04 7.19 7.19 2kcwA12 VAL 54 H 0.20 0.77 0.31 -0.55 8.24 8.97 2kcwA12 VAL 54 HA 0.19 0.17 1.14 -0.75 4.13 4.89 2kcwA12 VAL 54 HB 0.08 0.01 -0.10 -0.04 2.12 2.08 2kcwA12 VAL 54 HG13 0.11 0.00 -0.13 -0.04 0.97 0.92 2kcwA12 VAL 54 HG23 0.04 -0.02 -0.19 -0.04 0.95 0.74 2kcwA12 ALA 55 H 0.10 0.60 0.26 -0.55 8.40 8.81 2kcwA12 ALA 55 HA 0.01 0.27 0.86 -0.75 4.34 4.72 2kcwA12 ALA 55 HB3 0.02 -0.02 -0.01 -0.04 1.41 1.36 2kcwA12 VAL 56 H 0.02 0.76 0.36 -0.55 8.24 8.83 2kcwA12 VAL 56 HA 0.03 0.20 0.90 -0.75 4.13 4.51 2kcwA12 VAL 56 HB 0.02 -0.11 -0.10 -0.04 2.12 1.90 2kcwA12 VAL 56 HG13 0.03 -0.00 -0.51 -0.04 0.97 0.45 2kcwA12 VAL 56 HG23 0.02 0.02 -0.12 -0.04 0.95 0.83 2kcwA12 ASN 57 H 0.02 0.40 0.22 -0.55 8.53 8.62 2kcwA12 ASN 57 HA 0.02 0.45 0.86 -0.75 4.76 5.33 2kcwA12 ASN 57 HB2 0.01 0.02 0.18 -0.04 2.88 3.05 2kcwA12 ASN 57 HB3 0.02 0.05 0.09 -0.04 2.79 2.90 2kcwA12 ASN 57 HD21 0.02 0.04 -0.03 -0.04 7.03 7.02 2kcwA12 ASN 57 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 2kcwA12 GLU 58 H 0.01 0.26 0.12 -0.55 8.60 8.44 2kcwA12 GLU 58 HA 0.01 0.10 0.21 -0.75 4.29 3.85 2kcwA12 GLU 58 HB2 0.01 -0.02 0.15 -0.04 2.09 2.19 2kcwA12 GLU 58 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 2kcwA12 GLU 58 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 2kcwA12 GLU 58 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 2kcwA12 ARG 59 H 0.01 0.01 -0.55 -0.55 8.46 7.39 2kcwA12 ARG 59 HA 0.01 0.14 0.41 -0.75 4.34 4.14 2kcwA12 ARG 59 HB2 0.01 -0.04 -0.08 -0.04 1.90 1.75 2kcwA12 ARG 59 HB3 0.00 0.05 0.04 -0.04 1.80 1.85 2kcwA12 ARG 59 HG2 0.01 0.05 -0.05 -0.04 1.67 1.64 2kcwA12 ARG 59 HG3 0.01 -0.08 -0.04 -0.04 1.67 1.51 2kcwA12 ARG 59 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 2kcwA12 ARG 59 HD3 0.00 0.02 -0.02 -0.04 3.22 3.19 2kcwA12 ASP 60 H 0.01 0.45 -0.45 -0.55 8.40 7.86 2kcwA12 ASP 60 HA 0.01 0.03 0.20 -0.75 4.63 4.12 2kcwA12 ASP 60 HB2 0.01 0.02 -0.04 -0.04 2.71 2.66 2kcwA12 ASP 60 HB3 0.00 0.11 0.03 -0.04 2.70 2.80 2kcwA12 GLN 61 H 0.01 0.11 -0.11 -0.55 8.47 7.94 2kcwA12 GLN 61 HA 0.01 0.21 0.67 -0.75 4.36 4.49 2kcwA12 GLN 61 HB2 0.01 0.13 -0.23 -0.04 2.15 2.02 2kcwA12 GLN 61 HB3 0.01 -0.20 -0.04 -0.04 2.02 1.75 2kcwA12 GLN 61 HG2 0.01 -0.04 -0.07 -0.04 2.40 2.26 2kcwA12 GLN 61 HG3 0.02 0.03 -0.24 -0.04 2.39 2.16 2kcwA12 GLN 61 HE21 0.03 0.43 -0.03 -0.04 6.97 7.36 2kcwA12 GLN 61 HE22 0.02 -0.09 0.03 -0.04 7.69 7.60 2kcwA12 PRO 62 HA 0.05 0.20 0.52 -0.51 4.44 4.69 2kcwA12 PRO 62 HB2 0.08 0.00 -0.09 -0.04 2.28 2.24 2kcwA12 PRO 62 HB3 0.05 0.03 0.02 -0.04 2.02 2.08 2kcwA12 PRO 62 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 2kcwA12 PRO 62 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 2kcwA12 PRO 62 HD2 0.01 0.10 0.21 -0.04 3.68 3.96 2kcwA12 PRO 62 HD3 0.01 0.17 0.07 -0.04 3.65 3.86 2kcwA12 VAL 63 H 0.06 0.71 0.47 -0.55 8.24 8.93 2kcwA12 VAL 63 HA 0.05 0.13 0.72 -0.75 4.13 4.28 2kcwA12 VAL 63 HB 0.03 -0.10 0.13 -0.04 2.12 2.14 2kcwA12 VAL 63 HG13 0.03 0.04 -0.14 -0.04 0.97 0.86 2kcwA12 VAL 63 HG23 0.03 0.01 -0.18 -0.04 0.95 0.77 2kcwA12 GLY 64 H 0.10 0.36 0.39 -0.55 8.43 8.73 2kcwA12 GLY 64 HA2 0.09 0.08 0.53 -0.51 4.01 4.19 2kcwA12 GLY 64 HA3 0.03 0.02 0.49 -0.51 4.01 4.04 2kcwA12 PHE 65 H -0.11 0.77 0.43 -0.55 8.34 8.86 2kcwA12 PHE 65 HA 0.11 0.20 1.02 -0.75 4.62 5.18 2kcwA12 PHE 65 HB2 0.11 0.12 0.13 -0.04 3.15 3.47 2kcwA12 PHE 65 HB3 0.09 -0.04 -0.11 -0.04 3.06 2.96 2kcwA12 PHE 65 HD2 0.16 0.00 -0.28 -0.04 7.28 7.12 2kcwA12 PHE 65 HE2 0.25 0.03 -0.12 -0.04 7.38 7.50 2kcwA12 PHE 65 HZ -0.05 -0.00 -0.10 -0.04 7.32 7.13 2kcwA12 MET 66 H 0.38 0.77 0.37 -0.55 8.47 9.44 2kcwA12 MET 66 HA 0.17 0.23 0.83 -0.75 4.52 5.00 2kcwA12 MET 66 HB2 0.06 -0.04 -0.21 -0.04 2.15 1.93 2kcwA12 MET 66 HB3 0.15 -0.03 -0.03 -0.04 2.03 2.09 2kcwA12 MET 66 HG2 0.03 0.07 -0.01 -0.04 2.63 2.67 2kcwA12 MET 66 HG3 -0.02 0.08 -0.09 -0.04 2.56 2.49 2kcwA12 MET 66 HE3 -0.42 0.00 -0.17 -0.04 2.10 1.47 2kcwA12 LEU 67 H 0.22 0.70 0.27 -0.55 8.37 9.01 2kcwA12 LEU 67 HA 0.33 0.16 0.81 -0.75 4.35 4.89 2kcwA12 LEU 67 HB2 0.31 -0.02 -0.08 -0.04 1.64 1.82 2kcwA12 LEU 67 HB3 0.27 -0.14 0.14 -0.04 1.64 1.87 2kcwA12 LEU 67 HG 0.29 -0.01 -0.09 -0.04 1.64 1.78 2kcwA12 LEU 67 HD13 0.21 -0.01 -0.23 -0.04 0.93 0.85 2kcwA12 LEU 67 HD23 0.11 0.03 -0.14 -0.04 0.89 0.85 2kcwA12 LEU 68 H 0.36 0.34 0.11 -0.55 8.37 8.64 2kcwA12 LEU 68 HA 0.14 0.27 0.81 -0.75 4.35 4.82 2kcwA12 LEU 68 HB2 0.05 0.02 -0.12 -0.04 1.64 1.55 2kcwA12 LEU 68 HB3 0.10 0.00 -0.02 -0.04 1.64 1.68 2kcwA12 LEU 68 HG 0.09 -0.03 -0.39 -0.04 1.64 1.27 2kcwA12 LEU 68 HD13 0.06 0.00 -0.36 -0.04 0.93 0.59 2kcwA12 LEU 68 HD23 -0.05 -0.00 -0.08 -0.04 0.89 0.72 2kcwA12 SER 69 H 0.15 0.61 0.23 -0.55 8.46 8.92 2kcwA12 SER 69 HA 0.14 0.09 0.33 -0.75 4.49 4.29 2kcwA12 SER 69 HB2 0.14 -0.00 -0.01 -0.04 3.95 4.03 2kcwA12 SER 69 HB3 0.11 -0.02 0.11 -0.04 3.93 4.09 2kcwA12 GLY 70 H 0.09 0.19 0.12 -0.55 8.43 8.29 2kcwA12 GLY 70 HA2 0.07 0.07 0.34 -0.51 4.01 3.97 2kcwA12 GLY 70 HA3 0.09 0.08 0.31 -0.51 4.01 3.98 2kcwA12 GLN 71 H 0.08 0.04 -0.32 -0.55 8.47 7.72 2kcwA12 GLN 71 HA 0.07 0.01 0.12 -0.75 4.36 3.80 2kcwA12 GLN 71 HB2 0.08 0.17 -0.05 -0.04 2.15 2.31 2kcwA12 GLN 71 HB3 0.07 0.04 -0.04 -0.04 2.02 2.04 2kcwA12 GLN 71 HG2 0.04 0.01 -0.02 -0.04 2.40 2.38 2kcwA12 GLN 71 HG3 0.05 -0.09 -0.18 -0.04 2.39 2.13 2kcwA12 GLN 71 HE21 0.02 0.04 0.02 -0.04 6.97 7.01 2kcwA12 GLN 71 HE22 0.02 0.02 -0.00 -0.04 7.69 7.69 2kcwA12 HIS 72 H 0.17 0.43 -0.42 -0.55 8.41 8.04 2kcwA12 HIS 72 HA 0.08 0.18 0.91 -0.75 4.63 5.05 2kcwA12 HIS 72 HB2 0.07 0.09 -0.13 -0.04 3.26 3.25 2kcwA12 HIS 72 HB3 0.08 -0.00 0.08 -0.04 3.20 3.31 2kcwA12 HIS 72 HD2 0.08 -0.10 -0.22 -0.04 6.97 6.69 2kcwA12 HIS 72 HE1 0.06 0.03 -0.29 -0.04 7.75 7.51 2kcwA12 MET 73 H -0.26 0.84 0.26 -0.55 8.47 8.76 2kcwA12 MET 73 HA 0.00 0.18 1.02 -0.75 4.52 4.97 2kcwA12 MET 73 HB2 -0.03 -0.04 0.09 -0.04 2.15 2.12 2kcwA12 MET 73 HB3 -0.13 0.04 0.24 -0.04 2.03 2.14 2kcwA12 MET 73 HG2 -0.06 -0.06 -0.14 -0.04 2.63 2.34 2kcwA12 MET 73 HG3 0.01 0.02 0.02 -0.04 2.56 2.57 2kcwA12 MET 73 HE3 -0.31 -0.01 -0.08 -0.04 2.10 1.67 2kcwA12 ASP 74 H 0.09 0.35 0.15 -0.55 8.40 8.45 2kcwA12 ASP 74 HA 0.16 0.02 0.34 -0.75 4.63 4.40 2kcwA12 ASP 74 HB2 0.31 0.05 0.03 -0.04 2.71 3.06 2kcwA12 ASP 74 HB3 0.23 -0.03 0.01 -0.04 2.70 2.88 2kcwA12 ALA 75 H 0.14 0.33 -0.09 -0.55 8.40 8.24 2kcwA12 ALA 75 HA 0.17 0.15 0.75 -0.75 4.34 4.65 2kcwA12 ALA 75 HB3 0.51 -0.01 -0.15 -0.04 1.41 1.72 2kcwA12 LEU 76 H -0.27 0.25 0.06 -0.55 8.37 7.87 2kcwA12 LEU 76 HA -0.10 0.26 0.67 -0.75 4.35 4.43 2kcwA12 LEU 76 HB2 -0.11 0.08 0.00 -0.04 1.64 1.58 2kcwA12 LEU 76 HB3 -0.14 -0.00 0.06 -0.04 1.64 1.51 2kcwA12 LEU 76 HG -0.17 -0.06 -0.24 -0.04 1.64 1.13 2kcwA12 LEU 76 HD13 -0.09 0.02 -0.04 -0.04 0.93 0.78 2kcwA12 LEU 76 HD23 -0.25 0.00 -0.07 -0.04 0.89 0.53 2kcwA12 PHE 77 H -0.43 0.63 0.28 -0.55 8.34 8.27 2kcwA12 PHE 77 HA -0.17 0.13 0.67 -0.75 4.62 4.50 2kcwA12 PHE 77 HB2 -1.18 -0.03 -0.03 -0.04 3.15 1.87 2kcwA12 PHE 77 HB3 -0.19 0.02 -0.05 -0.04 3.06 2.79 2kcwA12 PHE 77 HD2 -0.11 -0.03 -0.12 -0.04 7.28 6.97 2kcwA12 PHE 77 HE2 -0.07 0.00 -0.03 -0.04 7.38 7.24 2kcwA12 PHE 77 HZ 0.16 0.00 -0.01 -0.04 7.32 7.43 2kcwA12 ILE 78 H 0.00 0.33 0.15 -0.55 8.25 8.18 2kcwA12 ILE 78 HA -0.01 0.10 0.95 -0.75 4.18 4.48 2kcwA12 ILE 78 HB -0.07 -0.01 -0.14 -0.04 1.89 1.63 2kcwA12 ILE 78 HG12 -0.07 0.08 -0.32 -0.04 1.49 1.14 2kcwA12 ILE 78 HG13 -0.12 -0.06 -0.48 -0.04 1.21 0.50 2kcwA12 ILE 78 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 2kcwA12 ILE 78 HD13 -0.09 0.00 -0.32 -0.04 0.88 0.43 2kcwA12 ASP 79 H 0.03 0.66 0.32 -0.55 8.40 8.86 2kcwA12 ASP 79 HA 0.02 0.13 0.40 -0.75 4.63 4.42 2kcwA12 ASP 79 HB2 0.04 0.09 0.18 -0.04 2.71 2.98 2kcwA12 ASP 79 HB3 0.02 -0.05 0.22 -0.04 2.70 2.85 2kcwA12 PRO 80 HA -0.02 0.06 0.41 -0.51 4.44 4.38 2kcwA12 PRO 80 HB2 -0.02 0.03 0.05 -0.04 2.28 2.29 2kcwA12 PRO 80 HB3 -0.03 0.06 0.11 -0.04 2.02 2.12 2kcwA12 PRO 80 HG2 -0.04 0.11 0.05 -0.04 2.03 2.11 2kcwA12 PRO 80 HG3 -0.03 0.06 0.08 -0.04 2.03 2.09 2kcwA12 PRO 80 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 2kcwA12 PRO 80 HD3 -0.01 0.25 0.17 -0.04 3.65 4.01 2kcwA12 ASP 81 H -0.00 0.09 -0.39 -0.55 8.40 7.56 2kcwA12 ASP 81 HA 0.00 0.10 0.34 -0.75 4.63 4.32 2kcwA12 ASP 81 HB2 0.00 0.00 0.07 -0.04 2.71 2.75 2kcwA12 ASP 81 HB3 0.01 0.00 0.02 -0.04 2.70 2.69 2kcwA12 VAL 82 H 0.00 0.45 -0.25 -0.55 8.24 7.89 2kcwA12 VAL 82 HA 0.01 0.21 0.76 -0.75 4.13 4.37 2kcwA12 VAL 82 HB 0.02 0.00 0.07 -0.04 2.12 2.17 2kcwA12 VAL 82 HG13 0.02 0.01 -0.11 -0.04 0.97 0.84 2kcwA12 VAL 82 HG23 0.01 -0.00 -0.08 -0.04 0.95 0.84 2kcwA12 ARG 83 H -0.00 0.34 -0.16 -0.55 8.46 8.09 2kcwA12 ARG 83 HA -0.00 -0.09 0.37 -0.75 4.34 3.86 2kcwA12 ARG 83 HB2 -0.01 0.14 0.12 -0.04 1.90 2.11 2kcwA12 ARG 83 HB3 -0.03 0.00 0.02 -0.04 1.80 1.76 2kcwA12 ARG 83 HG2 -0.10 -0.09 -0.11 -0.04 1.67 1.34 2kcwA12 ARG 83 HG3 -0.04 0.12 -0.19 -0.04 1.67 1.53 2kcwA12 ARG 83 HD2 -0.05 0.03 0.02 -0.04 3.22 3.17 2kcwA12 ARG 83 HD3 -0.14 -0.02 -0.04 -0.04 3.22 2.98 2kcwA12 GLY 84 H 0.03 0.22 -0.24 -0.55 8.43 7.88 2kcwA12 GLY 84 HA2 0.06 0.08 0.36 -0.51 4.01 4.00 2kcwA12 GLY 84 HA3 0.03 0.09 0.24 -0.51 4.01 3.86 2kcwA12 CYS 85 H 0.03 0.20 -0.50 -0.55 8.50 7.68 2kcwA12 CYS 85 HA 0.03 0.13 0.51 -0.75 4.58 4.49 2kcwA12 CYS 85 HB2 0.02 0.03 0.08 -0.04 2.97 3.07 2kcwA12 CYS 85 HB3 0.02 0.08 0.13 -0.04 2.97 3.16 2kcwA12 GLY 86 H 0.07 0.41 -0.46 -0.55 8.43 7.90 2kcwA12 GLY 86 HA2 0.14 0.04 0.27 -0.51 4.01 3.95 2kcwA12 GLY 86 HA3 0.07 0.17 0.39 -0.51 4.01 4.13 2kcwA12 VAL 87 H 0.05 0.31 -0.19 -0.55 8.24 7.86 2kcwA12 VAL 87 HA 0.03 0.08 0.25 -0.75 4.13 3.74 2kcwA12 VAL 87 HB 0.01 -0.02 -0.13 -0.04 2.12 1.93 2kcwA12 VAL 87 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.78 2kcwA12 VAL 87 HG23 0.02 0.07 -0.11 -0.04 0.95 0.89 2kcwA12 GLY 88 H 0.05 0.13 -0.33 -0.55 8.43 7.74 2kcwA12 GLY 88 HA2 -0.06 0.04 0.32 -0.51 4.01 3.79 2kcwA12 GLY 88 HA3 -0.02 0.08 0.18 -0.51 4.01 3.74 2kcwA12 ARG 89 H 0.22 0.28 -0.26 -0.55 8.46 8.15 2kcwA12 ARG 89 HA 0.12 0.06 0.45 -0.75 4.34 4.21 2kcwA12 ARG 89 HB2 0.08 0.11 0.16 -0.04 1.90 2.21 2kcwA12 ARG 89 HB3 0.04 0.02 -0.05 -0.04 1.80 1.76 2kcwA12 ARG 89 HG2 -0.01 0.04 0.01 -0.04 1.67 1.67 2kcwA12 ARG 89 HG3 0.01 0.02 0.02 -0.04 1.67 1.68 2kcwA12 ARG 89 HD2 -0.01 -0.07 -0.10 -0.04 3.22 3.00 2kcwA12 ARG 89 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 2kcwA12 VAL 90 H 0.06 0.42 -0.13 -0.55 8.24 8.04 2kcwA12 VAL 90 HA 0.02 0.04 0.24 -0.75 4.13 3.68 2kcwA12 VAL 90 HB 0.02 0.03 0.07 -0.04 2.12 2.20 2kcwA12 VAL 90 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 2kcwA12 VAL 90 HG23 0.03 0.05 -0.08 -0.04 0.95 0.91 2kcwA12 LEU 91 H 0.02 0.69 -0.18 -0.55 8.37 8.35 2kcwA12 LEU 91 HA -0.01 0.02 0.25 -0.75 4.35 3.85 2kcwA12 LEU 91 HB2 -0.02 0.11 0.02 -0.04 1.64 1.71 2kcwA12 LEU 91 HB3 -0.02 -0.02 -0.12 -0.04 1.64 1.44 2kcwA12 LEU 91 HG -0.01 0.01 -0.12 -0.04 1.64 1.48 2kcwA12 LEU 91 HD13 0.00 -0.02 -0.29 -0.04 0.93 0.59 2kcwA12 LEU 91 HD23 -0.02 -0.01 -0.23 -0.04 0.89 0.59 2kcwA12 VAL 92 H 0.01 0.50 -0.18 -0.55 8.24 8.02 2kcwA12 VAL 92 HA -0.02 -0.00 0.48 -0.75 4.13 3.84 2kcwA12 VAL 92 HB 0.04 0.12 0.11 -0.04 2.12 2.35 2kcwA12 VAL 92 HG13 0.07 -0.01 -0.11 -0.04 0.97 0.88 2kcwA12 VAL 92 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.88 2kcwA12 GLU 93 H -0.01 0.71 -0.15 -0.55 8.60 8.61 2kcwA12 GLU 93 HA -0.12 0.03 0.38 -0.75 4.29 3.83 2kcwA12 GLU 93 HB2 -0.02 0.09 0.09 -0.04 2.09 2.22 2kcwA12 GLU 93 HB3 -0.06 -0.04 -0.01 -0.04 1.99 1.84 2kcwA12 GLU 93 HG2 -0.07 -0.01 -0.01 -0.04 2.34 2.20 2kcwA12 GLU 93 HG3 -0.03 0.09 -0.01 -0.04 2.34 2.36 2kcwA12 HIS 94 H 0.03 0.52 -0.23 -0.55 8.41 8.18 2kcwA12 HIS 94 HA -0.17 0.03 0.39 -0.75 4.63 4.12 2kcwA12 HIS 94 HB2 -0.12 0.09 0.06 -0.04 3.26 3.26 2kcwA12 HIS 94 HB3 -0.23 0.04 0.01 -0.04 3.20 2.97 2kcwA12 HIS 94 HD2 -0.10 0.01 -0.05 -0.04 6.97 6.79 2kcwA12 HIS 94 HE1 -0.44 0.00 -0.09 -0.04 7.75 7.18 2kcwA12 ALA 95 H -0.06 0.55 -0.15 -0.55 8.40 8.20 2kcwA12 ALA 95 HA -0.16 -0.02 0.34 -0.75 4.34 3.74 2kcwA12 ALA 95 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 2kcwA12 LEU 96 H -0.14 0.74 -0.08 -0.55 8.37 8.35 2kcwA12 LEU 96 HA -0.17 0.23 0.30 -0.75 4.35 3.96 2kcwA12 LEU 96 HB2 -0.22 0.06 0.10 -0.04 1.64 1.53 2kcwA12 LEU 96 HB3 -0.29 -0.04 -0.05 -0.04 1.64 1.22 2kcwA12 LEU 96 HG -0.30 0.00 -0.00 -0.04 1.64 1.30 2kcwA12 LEU 96 HD13 -0.65 -0.03 -0.12 -0.04 0.93 0.09 2kcwA12 LEU 96 HD23 -0.70 0.01 0.02 -0.04 0.89 0.18 2kcwA12 SER 97 H -0.19 0.46 -0.43 -0.55 8.46 7.76 2kcwA12 SER 97 HA -0.14 -0.00 0.37 -0.75 4.49 3.96 2kcwA12 SER 97 HB2 -0.36 0.14 0.12 -0.04 3.95 3.81 2kcwA12 SER 97 HB3 -0.21 -0.10 0.04 -0.04 3.93 3.62 2kcwA12 MET 98 H -0.19 0.39 -0.27 -0.55 8.47 7.84 2kcwA12 MET 98 HA -0.09 0.07 0.63 -0.75 4.52 4.37 2kcwA12 MET 98 HB2 -0.11 0.06 0.04 -0.04 2.15 2.10 2kcwA12 MET 98 HB3 -0.04 -0.10 0.05 -0.04 2.03 1.90 2kcwA12 MET 98 HG2 -0.20 -0.03 -0.07 -0.04 2.63 2.29 2kcwA12 MET 98 HG3 -0.35 0.24 0.02 -0.04 2.56 2.43 2kcwA12 MET 98 HE3 -0.30 -0.00 -0.08 -0.04 2.10 1.68 2kcwA12 ALA 99 H -0.09 0.43 -0.22 -0.55 8.40 7.97 2kcwA12 ALA 99 HA -0.02 0.10 0.74 -0.75 4.34 4.41 2kcwA12 ALA 99 HB3 0.00 -0.01 -0.09 -0.04 1.41 1.27 2kcwA12 PRO 100 HA -0.11 0.18 0.52 -0.51 4.44 4.52 2kcwA12 PRO 100 HB2 -0.02 0.00 0.01 -0.04 2.28 2.23 2kcwA12 PRO 100 HB3 -0.05 0.06 0.10 -0.04 2.02 2.09 2kcwA12 PRO 100 HG2 -0.01 -0.03 0.05 -0.04 2.03 2.00 2kcwA12 PRO 100 HG3 -0.02 0.03 0.04 -0.04 2.03 2.04 2kcwA12 PRO 100 HD2 -0.02 0.06 0.16 -0.04 3.68 3.83 2kcwA12 PRO 100 HD3 -0.05 0.25 -0.07 -0.04 3.65 3.75 2kcwA12 GLU 101 H 0.01 0.08 -0.31 -0.55 8.60 7.83 2kcwA12 GLU 101 HA 0.05 0.22 0.62 -0.75 4.29 4.43 2kcwA12 GLU 101 HB2 0.04 -0.04 0.05 -0.04 2.09 2.11 2kcwA12 GLU 101 HB3 0.05 0.02 0.16 -0.04 1.99 2.18 2kcwA12 GLU 101 HG2 0.03 0.06 -0.05 -0.04 2.34 2.34 2kcwA12 GLU 101 HG3 0.02 -0.06 -0.07 -0.04 2.34 2.18 2kcwA12 LEU 102 H 0.01 0.24 -0.70 -0.55 8.37 7.38 2kcwA12 LEU 102 HA 0.08 0.09 0.31 -0.75 4.35 4.08 2kcwA12 LEU 102 HB2 -0.03 0.33 0.03 -0.04 1.64 1.93 2kcwA12 LEU 102 HB3 0.03 -0.08 -0.02 -0.04 1.64 1.54 2kcwA12 LEU 102 HG 0.27 0.00 -0.23 -0.04 1.64 1.64 2kcwA12 LEU 102 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.78 2kcwA12 LEU 102 HD23 0.04 -0.02 -0.14 -0.04 0.89 0.74 2kcwA12 THR 103 H 0.12 0.36 0.41 -0.55 8.28 8.63 2kcwA12 THR 103 HA 0.28 0.09 0.97 -0.75 4.39 4.98 2kcwA12 THR 103 HB 0.28 0.03 0.22 -0.04 4.32 4.81 2kcwA12 THR 103 HG23 0.16 0.02 -0.02 -0.04 1.22 1.34 2kcwA12 THR 104 H 0.08 0.69 0.36 -0.55 8.28 8.86 2kcwA12 THR 104 HA -0.49 0.16 0.41 -0.75 4.39 3.72 2kcwA12 THR 104 HB -0.30 0.04 -0.14 -0.04 4.32 3.88 2kcwA12 THR 104 HG23 -0.70 -0.02 -0.25 -0.04 1.22 0.21 2kcwA12 ASN 105 H -0.03 0.37 0.22 -0.55 8.53 8.54 2kcwA12 ASN 105 HA 0.07 0.23 0.98 -0.75 4.76 5.29 2kcwA12 ASN 105 HB2 0.14 0.04 0.04 -0.04 2.88 3.06 2kcwA12 ASN 105 HB3 0.10 -0.01 0.08 -0.04 2.79 2.92 2kcwA12 ASN 105 HD21 0.21 0.01 -0.04 -0.04 7.03 7.16 2kcwA12 ASN 105 HD22 0.12 -0.02 -0.09 -0.04 7.74 7.71 2kcwA12 VAL 106 H 0.03 0.56 0.31 -0.55 8.24 8.58 2kcwA12 VAL 106 HA -0.02 0.09 0.58 -0.75 4.13 4.02 2kcwA12 VAL 106 HB -0.25 0.11 -0.26 -0.04 2.12 1.69 2kcwA12 VAL 106 HG13 -0.12 -0.00 -0.25 -0.04 0.97 0.56 2kcwA12 VAL 106 HG23 -0.30 0.03 -0.04 -0.04 0.95 0.60 2kcwA12 ASN 107 H 0.08 0.14 0.17 -0.55 8.53 8.37 2kcwA12 ASN 107 HA 0.08 0.23 0.89 -0.75 4.76 5.21 2kcwA12 ASN 107 HB2 0.18 0.03 0.14 -0.04 2.88 3.19 2kcwA12 ASN 107 HB3 0.20 -0.08 0.14 -0.04 2.79 3.01 2kcwA12 ASN 107 HD21 0.21 -0.08 0.00 -0.04 7.03 7.12 2kcwA12 ASN 107 HD22 0.24 0.34 -0.07 -0.04 7.74 8.21 2kcwA12 GLU 108 H 0.04 0.79 0.23 -0.55 8.60 9.11 2kcwA12 GLU 108 HA -0.04 0.06 0.10 -0.75 4.29 3.66 2kcwA12 GLU 108 HB2 0.00 0.03 -0.08 -0.04 2.09 2.01 2kcwA12 GLU 108 HB3 -0.00 0.01 0.01 -0.04 1.99 1.97 2kcwA12 GLU 108 HG2 -0.05 -0.01 -0.18 -0.04 2.34 2.06 2kcwA12 GLU 108 HG3 -0.03 -0.01 -0.01 -0.04 2.34 2.24 2kcwA12 GLN 109 H -0.04 0.10 -0.35 -0.55 8.47 7.64 2kcwA12 GLN 109 HA -0.33 0.09 0.34 -0.75 4.36 3.71 2kcwA12 GLN 109 HB2 -0.17 -0.01 -0.00 -0.04 2.15 1.93 2kcwA12 GLN 109 HB3 -1.26 -0.01 0.06 -0.04 2.02 0.77 2kcwA12 GLN 109 HG2 -0.21 0.04 0.01 -0.04 2.40 2.20 2kcwA12 GLN 109 HG3 -0.02 -0.02 -0.01 -0.04 2.39 2.31 2kcwA12 GLN 109 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 2kcwA12 GLN 109 HE22 -0.39 0.02 -0.13 -0.04 7.69 7.15 2kcwA12 ASN 110 H -0.07 0.42 -0.38 -0.55 8.53 7.96 2kcwA12 ASN 110 HA -0.01 0.21 0.76 -0.75 4.76 4.97 2kcwA12 ASN 110 HB2 -0.32 0.02 0.18 -0.04 2.88 2.73 2kcwA12 ASN 110 HB3 -0.20 0.04 0.25 -0.04 2.79 2.84 2kcwA12 ASN 110 HD21 -1.22 0.02 0.04 -0.04 7.03 5.83 2kcwA12 ASN 110 HD22 -0.50 -0.01 0.06 -0.04 7.74 7.25 2kcwA12 GLU 111 H -0.08 0.65 -0.05 -0.55 8.60 8.57 2kcwA12 GLU 111 HA -0.07 0.09 0.37 -0.75 4.29 3.92 2kcwA12 GLU 111 HB2 -0.02 0.01 0.14 -0.04 2.09 2.18 2kcwA12 GLU 111 HB3 -0.02 -0.01 0.05 -0.04 1.99 1.97 2kcwA12 GLU 111 HG2 -0.10 0.15 0.06 -0.04 2.34 2.40 2kcwA12 GLU 111 HG3 -0.06 -0.01 0.07 -0.04 2.34 2.30 2kcwA12 GLN 112 H -0.05 0.13 -0.30 -0.55 8.47 7.71 2kcwA12 GLN 112 HA 0.00 0.11 0.46 -0.75 4.36 4.18 2kcwA12 GLN 112 HB2 -0.09 -0.01 0.11 -0.04 2.15 2.13 2kcwA12 GLN 112 HB3 -0.02 0.03 0.04 -0.04 2.02 2.03 2kcwA12 GLN 112 HG2 -0.02 0.07 0.07 -0.04 2.40 2.48 2kcwA12 GLN 112 HG3 0.00 0.02 0.05 -0.04 2.39 2.42 2kcwA12 GLN 112 HE21 -0.07 -0.02 0.18 -0.04 6.97 7.01 2kcwA12 GLN 112 HE22 0.11 0.11 0.20 -0.04 7.69 8.07 2kcwA12 ALA 113 H -0.17 0.17 -0.09 -0.55 8.40 7.76 2kcwA12 ALA 113 HA -0.14 0.03 0.45 -0.75 4.34 3.93 2kcwA12 ALA 113 HB3 -0.49 0.04 0.10 -0.04 1.41 1.02 2kcwA12 VAL 114 H -0.18 0.52 -0.17 -0.55 8.24 7.86 2kcwA12 VAL 114 HA -0.16 0.01 0.34 -0.75 4.13 3.58 2kcwA12 VAL 114 HB -0.07 0.05 0.10 -0.04 2.12 2.17 2kcwA12 VAL 114 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.79 2kcwA12 VAL 114 HG23 -0.11 0.03 -0.14 -0.04 0.95 0.70 2kcwA12 GLY 115 H -0.01 0.57 -0.22 -0.55 8.43 8.22 2kcwA12 GLY 115 HA2 0.04 0.01 0.31 -0.51 4.01 3.86 2kcwA12 GLY 115 HA3 0.04 0.07 0.33 -0.51 4.01 3.94 2kcwA12 PHE 116 H 0.20 0.63 -0.05 -0.55 8.34 8.56 2kcwA12 PHE 116 HA 0.08 0.01 0.34 -0.75 4.62 4.30 2kcwA12 PHE 116 HB2 0.05 0.06 0.10 -0.04 3.15 3.32 2kcwA12 PHE 116 HB3 0.18 0.04 0.14 -0.04 3.06 3.38 2kcwA12 PHE 116 HD2 0.14 0.04 -0.19 -0.04 7.28 7.23 2kcwA12 PHE 116 HE2 0.03 0.04 -0.15 -0.04 7.38 7.25 2kcwA12 PHE 116 HZ 0.03 -0.16 -0.07 -0.04 7.32 7.08 2kcwA12 TYR 117 H 0.43 0.73 -0.13 -0.55 8.29 8.77 2kcwA12 TYR 117 HA 0.38 -0.02 0.22 -0.75 4.56 4.38 2kcwA12 TYR 117 HB2 0.06 0.12 0.06 -0.04 3.06 3.26 2kcwA12 TYR 117 HB3 0.08 -0.09 -0.06 -0.04 2.98 2.87 2kcwA12 TYR 117 HD2 -0.08 -0.08 -0.12 -0.04 7.15 6.83 2kcwA12 TYR 117 HE2 -0.24 0.01 -0.06 -0.04 6.85 6.52 2kcwA12 LYS 118 H 0.20 0.55 -0.22 -0.55 8.42 8.40 2kcwA12 LYS 118 HA 0.13 0.19 0.53 -0.75 4.32 4.42 2kcwA12 LYS 118 HB2 0.07 0.11 0.17 -0.04 1.87 2.18 2kcwA12 LYS 118 HB3 0.04 -0.03 -0.03 -0.04 1.79 1.72 2kcwA12 LYS 118 HG2 0.03 -0.08 -0.00 -0.04 1.46 1.37 2kcwA12 LYS 118 HG3 0.05 0.07 0.08 -0.04 1.46 1.62 2kcwA12 LYS 118 HD2 0.12 -0.05 -0.10 -0.04 1.69 1.62 2kcwA12 LYS 118 HD3 0.05 0.06 -0.08 -0.04 1.68 1.66 2kcwA12 LYS 118 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.96 2kcwA12 LYS 118 HE3 0.05 -0.07 -0.09 -0.04 2.99 2.85 2kcwA12 LYS 119 H 0.05 0.53 -0.09 -0.55 8.42 8.35 2kcwA12 LYS 119 HA -0.03 0.02 0.35 -0.75 4.32 3.91 2kcwA12 LYS 119 HB2 -0.19 0.09 0.14 -0.04 1.87 1.87 2kcwA12 LYS 119 HB3 -0.13 -0.05 -0.01 -0.04 1.79 1.56 2kcwA12 LYS 119 HG2 -0.02 0.18 0.05 -0.04 1.46 1.63 2kcwA12 LYS 119 HG3 -0.08 -0.09 -0.02 -0.04 1.46 1.23 2kcwA12 LYS 119 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.63 2kcwA12 LYS 119 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.54 2kcwA12 LYS 119 HE2 -0.06 -0.04 -0.01 -0.04 2.99 2.84 2kcwA12 LYS 119 HE3 -0.06 0.05 0.01 -0.04 2.99 2.95 2kcwA12 VAL 120 H 0.02 0.48 -0.16 -0.55 8.24 8.02 2kcwA12 VAL 120 HA -0.03 0.00 0.39 -0.75 4.13 3.75 2kcwA12 VAL 120 HB 0.27 0.06 0.13 -0.04 2.12 2.53 2kcwA12 VAL 120 HG13 0.13 -0.03 -0.10 -0.04 0.97 0.93 2kcwA12 VAL 120 HG23 -0.06 -0.01 -0.07 -0.04 0.95 0.78 2kcwA12 GLY 121 H 0.07 0.40 -0.13 -0.55 8.43 8.22 2kcwA12 GLY 121 HA2 -0.18 0.30 0.16 -0.51 4.01 3.79 2kcwA12 GLY 121 HA3 -0.44 0.03 0.82 -0.51 4.01 3.91 2kcwA12 PHE 122 H 0.19 0.50 0.20 -0.55 8.34 8.68 2kcwA12 PHE 122 HA -0.02 0.15 0.71 -0.75 4.62 4.71 2kcwA12 PHE 122 HB2 0.15 -0.02 -0.23 -0.04 3.15 3.02 2kcwA12 PHE 122 HB3 0.11 -0.05 -0.22 -0.04 3.06 2.86 2kcwA12 PHE 122 HD2 0.10 0.04 -0.32 -0.04 7.28 7.06 2kcwA12 PHE 122 HE2 -0.03 0.00 -0.27 -0.04 7.38 7.04 2kcwA12 PHE 122 HZ -0.08 0.01 -0.17 -0.04 7.32 7.04 2kcwA12 LYS 123 H 0.17 0.71 0.35 -0.55 8.42 9.10 2kcwA12 LYS 123 HA 0.07 0.08 0.72 -0.75 4.32 4.43 2kcwA12 LYS 123 HB2 -0.02 0.03 -0.17 -0.04 1.87 1.67 2kcwA12 LYS 123 HB3 0.01 0.04 0.04 -0.04 1.79 1.84 2kcwA12 LYS 123 HG2 0.02 -0.07 0.09 -0.04 1.46 1.46 2kcwA12 LYS 123 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2kcwA12 LYS 123 HD2 0.01 -0.03 -0.09 -0.04 1.69 1.54 2kcwA12 LYS 123 HD3 0.03 0.12 -0.39 -0.04 1.68 1.40 2kcwA12 LYS 123 HE2 0.01 -0.07 0.03 -0.04 2.99 2.92 2kcwA12 LYS 123 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.89 2kcwA12 VAL 124 H 0.05 0.13 0.14 -0.55 8.24 8.01 2kcwA12 VAL 124 HA 0.08 0.06 0.60 -0.75 4.13 4.12 2kcwA12 VAL 124 HB 0.03 -0.01 0.13 -0.04 2.12 2.23 2kcwA12 VAL 124 HG13 0.03 -0.01 0.06 -0.04 0.97 1.01 2kcwA12 VAL 124 HG23 0.04 -0.00 -0.02 -0.04 0.95 0.93 2kcwA12 THR 125 H 0.07 0.54 0.54 -0.55 8.28 8.88 2kcwA12 THR 125 HA 0.04 0.15 0.82 -0.75 4.39 4.65 2kcwA12 THR 125 HB 0.06 -0.01 0.04 -0.04 4.32 4.37 2kcwA12 THR 125 HG23 0.06 0.04 -0.14 -0.04 1.22 1.14 2kcwA12 GLY 126 H 0.05 0.46 0.39 -0.55 8.43 8.78 2kcwA12 GLY 126 HA2 0.03 0.08 0.35 -0.51 4.01 3.96 2kcwA12 GLY 126 HA3 0.04 0.07 0.47 -0.51 4.01 4.07 2kcwA12 ARG 127 H 0.02 0.34 0.27 -0.55 8.46 8.54 2kcwA12 ARG 127 HA 0.03 0.09 0.58 -0.75 4.34 4.29 2kcwA12 ARG 127 HB2 0.02 0.11 0.24 -0.04 1.90 2.23 2kcwA12 ARG 127 HB3 0.02 0.04 -0.01 -0.04 1.80 1.81 2kcwA12 ARG 127 HG2 0.01 -0.05 -0.10 -0.04 1.67 1.50 2kcwA12 ARG 127 HG3 0.01 -0.03 -0.32 -0.04 1.67 1.29 2kcwA12 ARG 127 HD2 0.01 0.01 -0.08 -0.04 3.22 3.12 2kcwA12 ARG 127 HD3 0.01 -0.01 -0.09 -0.04 3.22 3.09 2kcwA12 SER 128 H 0.02 0.69 0.36 -0.55 8.46 9.00 2kcwA12 SER 128 HA 0.01 0.07 0.74 -0.75 4.49 4.55 2kcwA12 SER 128 HB2 0.03 0.08 0.21 -0.04 3.95 4.23 2kcwA12 SER 128 HB3 0.02 -0.06 0.08 -0.04 3.93 3.93 2kcwA12 GLU 129 H 0.00 0.18 0.13 -0.55 8.60 8.37 2kcwA12 GLU 129 HA 0.00 0.11 0.45 -0.75 4.29 4.10 2kcwA12 GLU 129 HB2 -0.01 0.00 0.08 -0.04 2.09 2.12 2kcwA12 GLU 129 HB3 -0.02 0.03 0.13 -0.04 1.99 2.09 2kcwA12 GLU 129 HG2 -0.00 -0.04 -0.02 -0.04 2.34 2.25 2kcwA12 GLU 129 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 2kcwA12 VAL 130 H 0.01 0.16 -0.58 -0.55 8.24 7.28 2kcwA12 VAL 130 HA -0.02 0.19 0.44 -0.75 4.13 3.98 2kcwA12 VAL 130 HB -0.03 -0.10 -0.26 -0.04 2.12 1.68 2kcwA12 VAL 130 HG13 -0.04 0.02 -0.33 -0.04 0.97 0.58 2kcwA12 VAL 130 HG23 -0.00 -0.02 -0.31 -0.04 0.95 0.58 2kcwA12 ASP 131 H 0.04 0.36 0.08 -0.55 8.40 8.33 2kcwA12 ASP 131 HA 0.11 0.17 0.57 -0.75 4.63 4.72 2kcwA12 ASP 131 HB2 0.24 0.32 0.12 -0.04 2.71 3.34 2kcwA12 ASP 131 HB3 0.19 -0.24 0.17 -0.04 2.70 2.79 2kcwA12 ASP 132 H 0.06 -0.15 0.08 -0.55 8.40 7.84 2kcwA12 ASP 132 HA 0.03 0.20 0.38 -0.75 4.63 4.49 2kcwA12 ASP 132 HB2 0.06 0.19 -0.07 -0.04 2.71 2.84 2kcwA12 ASP 132 HB3 0.06 -0.09 0.02 -0.04 2.70 2.64 2kcwA12 LEU 133 H 0.04 0.08 0.11 -0.55 8.37 8.06 2kcwA12 LEU 133 HA 0.00 0.24 0.44 -0.75 4.35 4.28 2kcwA12 LEU 133 HB2 0.01 -0.06 0.12 -0.04 1.64 1.67 2kcwA12 LEU 133 HB3 0.00 0.08 0.17 -0.04 1.64 1.85 2kcwA12 LEU 133 HG 0.03 -0.06 -0.03 -0.04 1.64 1.54 2kcwA12 LEU 133 HD13 0.04 0.01 -0.01 -0.04 0.93 0.94 2kcwA12 LEU 133 HD23 0.00 0.04 -0.05 -0.04 0.89 0.84 2kcwA12 GLY 134 H -0.01 0.33 -0.73 -0.55 8.43 7.47 2kcwA12 GLY 134 HA2 -0.04 0.05 0.16 -0.51 4.01 3.67 2kcwA12 GLY 134 HA3 -0.04 0.14 0.42 -0.51 4.01 4.02 2kcwA12 LYS 135 H -0.05 -0.19 -0.36 -0.55 8.42 7.25 2kcwA12 LYS 135 HA -0.21 0.22 0.42 -0.75 4.32 4.00 2kcwA12 LYS 135 HB2 -0.03 -0.16 0.14 -0.04 1.87 1.77 2kcwA12 LYS 135 HB3 -0.35 0.11 0.03 -0.04 1.79 1.54 2kcwA12 LYS 135 HG2 -0.06 -0.30 0.01 -0.04 1.46 1.07 2kcwA12 LYS 135 HG3 -0.31 0.06 0.03 -0.04 1.46 1.20 2kcwA12 LYS 135 HD2 -0.39 0.03 -0.01 -0.04 1.69 1.28 2kcwA12 LYS 135 HD3 -0.14 0.17 -0.15 -0.04 1.68 1.52 2kcwA12 LYS 135 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 2kcwA12 LYS 135 HE3 -0.09 -0.02 0.00 -0.04 2.99 2.84 2kcwA12 PRO 136 HA -0.19 0.17 0.25 -0.51 4.44 4.16 2kcwA12 PRO 136 HB2 -0.29 0.03 0.24 -0.04 2.28 2.21 2kcwA12 PRO 136 HB3 -0.21 0.06 0.13 -0.04 2.02 1.96 2kcwA12 PRO 136 HG2 -0.92 0.01 0.06 -0.04 2.03 1.15 2kcwA12 PRO 136 HG3 -0.30 0.04 0.11 -0.04 2.03 1.84 2kcwA12 PRO 136 HD2 -0.51 0.02 0.15 -0.04 3.68 3.30 2kcwA12 PRO 136 HD3 -0.26 0.26 0.29 -0.04 3.65 3.90 2kcwA12 TYR 137 H -0.05 0.46 -0.30 -0.55 8.29 7.86 2kcwA12 TYR 137 HA 0.01 0.20 0.78 -0.75 4.56 4.80 2kcwA12 TYR 137 HB2 0.13 -0.09 0.03 -0.04 3.06 3.10 2kcwA12 TYR 137 HB3 0.12 -0.02 0.02 -0.04 2.98 3.06 2kcwA12 TYR 137 HD2 -0.07 -0.02 -0.07 -0.04 7.15 6.96 2kcwA12 TYR 137 HE2 -0.03 -0.02 -0.01 -0.04 6.85 6.75 2kcwA12 PRO 138 HA 0.04 0.09 -0.02 -0.51 4.44 4.04 2kcwA12 PRO 138 HB2 0.03 -0.14 -0.02 -0.04 2.28 2.10 2kcwA12 PRO 138 HB3 0.02 0.20 0.08 -0.04 2.02 2.28 2kcwA12 PRO 138 HG2 0.01 0.01 0.02 -0.04 2.03 2.02 2kcwA12 PRO 138 HG3 0.00 0.12 0.02 -0.04 2.03 2.12 2kcwA12 PRO 138 HD2 0.06 0.03 0.11 -0.04 3.68 3.84 2kcwA12 PRO 138 HD3 0.00 0.26 -0.17 -0.04 3.65 3.71 2kcwA12 LEU 139 H 0.05 0.57 0.33 -0.55 8.37 8.77 2kcwA12 LEU 139 HA 0.07 0.06 1.00 -0.75 4.35 4.72 2kcwA12 LEU 139 HB2 0.08 0.03 0.24 -0.04 1.64 1.96 2kcwA12 LEU 139 HB3 0.06 -0.04 0.14 -0.04 1.64 1.76 2kcwA12 LEU 139 HG 0.07 0.12 -0.03 -0.04 1.64 1.75 2kcwA12 LEU 139 HD13 0.10 -0.02 -0.14 -0.04 0.93 0.83 2kcwA12 LEU 139 HD23 0.08 0.02 -0.02 -0.04 0.89 0.93 2kcwA12 LEU 140 H 0.04 0.63 0.41 -0.55 8.37 8.91 2kcwA12 LEU 140 HA 0.03 0.13 1.05 -0.75 4.35 4.81 2kcwA12 LEU 140 HB2 0.01 -0.02 0.02 -0.04 1.64 1.60 2kcwA12 LEU 140 HB3 0.02 0.06 0.08 -0.04 1.64 1.76 2kcwA12 LEU 140 HG 0.01 -0.06 -0.18 -0.04 1.64 1.36 2kcwA12 LEU 140 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 2kcwA12 LEU 140 HD23 0.01 0.04 -0.10 -0.04 0.89 0.80 2kcwA12 ASN 141 H 0.05 0.75 0.31 -0.55 8.53 9.09 2kcwA12 ASN 141 HA 0.10 0.28 1.04 -0.75 4.76 5.42 2kcwA12 ASN 141 HB2 0.08 0.01 -0.10 -0.04 2.88 2.82 2kcwA12 ASN 141 HB3 0.06 -0.12 -0.01 -0.04 2.79 2.67 2kcwA12 ASN 141 HD21 0.24 0.07 0.07 -0.04 7.03 7.37 2kcwA12 ASN 141 HD22 0.24 0.02 0.04 -0.04 7.74 8.00 2kcwA12 LEU 142 H 0.11 0.79 0.40 -0.55 8.37 9.13 2kcwA12 LEU 142 HA 0.12 0.05 1.02 -0.75 4.35 4.78 2kcwA12 LEU 142 HB2 0.19 0.01 -0.28 -0.04 1.64 1.52 2kcwA12 LEU 142 HB3 0.16 -0.00 -0.36 -0.04 1.64 1.40 2kcwA12 LEU 142 HG 0.02 0.07 -0.37 -0.04 1.64 1.33 2kcwA12 LEU 142 HD13 0.02 0.01 -0.30 -0.04 0.93 0.61 2kcwA12 LEU 142 HD23 0.04 0.03 -0.47 -0.04 0.89 0.44 2kcwA12 ALA 143 H 0.20 0.74 0.38 -0.55 8.40 9.17 2kcwA12 ALA 143 HA 0.28 0.19 1.04 -0.75 4.34 5.11 2kcwA12 ALA 143 HB3 0.11 0.03 0.01 -0.04 1.41 1.52 2kcwA12 TYR 144 H 0.23 0.82 0.24 -0.55 8.29 9.03 2kcwA12 TYR 144 HA -0.47 -0.03 0.60 -0.75 4.56 3.90 2kcwA12 TYR 144 HB2 -0.53 -0.06 -0.01 -0.04 3.06 2.42 2kcwA12 TYR 144 HB3 -0.17 0.10 0.12 -0.04 2.98 3.00 2kcwA12 TYR 144 HD2 -0.73 0.01 -0.20 -0.04 7.15 6.19 2kcwA12 TYR 144 HE2 -0.21 0.09 -0.15 -0.04 6.85 6.54 2kcwA12 VAL 145 H -0.62 0.48 0.39 -0.55 8.24 7.94 2kcwA12 VAL 145 HA -0.17 0.16 0.74 -0.75 4.13 4.11 2kcwA12 VAL 145 HB -0.15 0.01 0.00 -0.04 2.12 1.94 2kcwA12 VAL 145 HG13 -0.08 -0.01 -0.03 -0.04 0.97 0.81 2kcwA12 VAL 145 HG23 -0.03 0.03 -0.28 -0.04 0.95 0.63 2kcwA12 GLY 146 H -1.26 0.14 0.25 -0.55 8.43 7.01 2kcwA12 GLY 146 HA2 -0.52 0.09 0.43 -0.51 4.01 3.51 2kcwA12 GLY 146 HA3 -0.27 0.05 0.67 -0.51 4.01 3.95 2kcwA12 ALA 147 H -0.32 0.29 -0.01 -0.55 8.40 7.81 2kcwA12 ALA 147 HA -0.10 0.05 0.12 -0.75 4.34 3.66 2kcwA12 ALA 147 HB3 -0.07 0.02 -0.08 -0.04 1.41 1.23