============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 30 0.840 -3.452 -11.361 -2.666 -99.200 -91.000 HIS 54 0.900 -6.344 -4.616 9.670 -99.200 -91.000 PHE 70 1.000 0.873 -2.435 1.362 -99.200 -91.000 PHE 71 1.000 -3.155 -8.926 1.969 -99.200 -91.000 HIS 89 0.900 -5.460 9.456 8.057 -99.200 -91.000 TYR 93 0.840 4.388 12.050 3.498 -99.200 -91.000 TRP 101 1.040 7.392 6.398 1.348 -99.200 -91.000 TRP6 101 1.020 6.779 4.766 2.922 -99.200 -91.000 PHE 103 1.000 5.396 -1.952 -3.879 -99.200 -91.000 HIS 130 0.900 5.909 -11.608 1.197 -99.200 -91.000 HIS 132 0.900 6.097 -12.258 9.062 -99.200 -91.000 TYR 146 0.840 6.613 14.071 11.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kfsA12 MET 1 H 0.00 0.00 0.04 -0.55 8.47 7.97 2kfsA12 MET 1 HA 0.00 -0.03 0.18 -0.75 4.52 3.91 2kfsA12 MET 1 HB2 0.00 -0.05 -0.04 -0.04 2.15 2.02 2kfsA12 MET 1 HB3 0.00 0.08 -0.08 -0.04 2.03 1.98 2kfsA12 MET 1 HG2 0.00 -0.01 0.03 -0.04 2.63 2.61 2kfsA12 MET 1 HG3 0.00 -0.03 0.02 -0.04 2.56 2.51 2kfsA12 MET 1 HE3 0.00 -0.01 0.00 -0.04 2.10 2.06 2kfsA12 PRO 2 HA 0.00 0.06 0.60 -0.51 4.44 4.58 2kfsA12 PRO 2 HB2 0.00 0.03 -0.04 -0.04 2.28 2.23 2kfsA12 PRO 2 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2kfsA12 PRO 2 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 2kfsA12 PRO 2 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2kfsA12 PRO 2 HD2 0.00 0.07 0.17 -0.04 3.68 3.88 2kfsA12 PRO 2 HD3 0.00 0.12 0.10 -0.04 3.65 3.82 2kfsA12 GLY 3 H 0.00 0.14 0.14 -0.55 8.43 8.17 2kfsA12 GLY 3 HA2 0.00 0.08 0.55 -0.51 4.01 4.13 2kfsA12 GLY 3 HA3 0.00 0.02 0.34 -0.51 4.01 3.87 2kfsA12 ARG 4 H 0.00 0.22 0.20 -0.55 8.46 8.33 2kfsA12 ARG 4 HA 0.00 0.06 0.61 -0.75 4.34 4.26 2kfsA12 ARG 4 HB2 0.00 -0.02 0.06 -0.04 1.90 1.90 2kfsA12 ARG 4 HB3 0.00 0.03 -0.05 -0.04 1.80 1.73 2kfsA12 ARG 4 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.61 2kfsA12 ARG 4 HG3 0.00 -0.01 -0.03 -0.04 1.67 1.59 2kfsA12 ARG 4 HD2 0.00 0.12 -0.08 -0.04 3.22 3.22 2kfsA12 ARG 4 HD3 0.00 -0.03 0.06 -0.04 3.22 3.21 2kfsA12 ALA 5 H 0.00 0.12 0.11 -0.55 8.40 8.08 2kfsA12 ALA 5 HA 0.00 0.21 0.88 -0.75 4.34 4.68 2kfsA12 ALA 5 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2kfsA12 PRO 6 HA 0.00 0.11 0.60 -0.51 4.44 4.64 2kfsA12 PRO 6 HB2 0.00 0.00 -0.06 -0.04 2.28 2.18 2kfsA12 PRO 6 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2kfsA12 PRO 6 HG2 0.00 0.01 0.01 -0.04 2.03 2.02 2kfsA12 PRO 6 HG3 0.00 0.03 -0.04 -0.04 2.03 1.98 2kfsA12 PRO 6 HD2 0.00 0.05 0.17 -0.04 3.68 3.86 2kfsA12 PRO 6 HD3 0.00 0.53 0.23 -0.04 3.65 4.37 2kfsA12 GLY 7 H 0.00 0.22 0.11 -0.55 8.43 8.22 2kfsA12 GLY 7 HA2 0.00 0.11 0.67 -0.51 4.01 4.28 2kfsA12 GLY 7 HA3 0.00 0.07 0.18 -0.51 4.01 3.75 2kfsA12 SER 8 H 0.00 0.20 0.07 -0.55 8.46 8.19 2kfsA12 SER 8 HA 0.01 0.16 0.95 -0.75 4.49 4.86 2kfsA12 SER 8 HB2 0.01 -0.01 0.15 -0.04 3.95 4.06 2kfsA12 SER 8 HB3 0.01 0.06 0.03 -0.04 3.93 3.99 2kfsA12 THR 9 H 0.01 0.19 0.06 -0.55 8.28 7.99 2kfsA12 THR 9 HA 0.01 0.10 0.71 -0.75 4.39 4.46 2kfsA12 THR 9 HB 0.01 -0.01 0.04 -0.04 4.32 4.32 2kfsA12 THR 9 HG23 0.01 0.06 -0.02 -0.04 1.22 1.23 2kfsA12 LEU 10 H 0.01 0.13 0.15 -0.55 8.37 8.12 2kfsA12 LEU 10 HA 0.01 0.15 0.73 -0.75 4.35 4.49 2kfsA12 LEU 10 HB2 0.02 -0.02 0.03 -0.04 1.64 1.63 2kfsA12 LEU 10 HB3 0.02 0.06 -0.05 -0.04 1.64 1.62 2kfsA12 LEU 10 HG 0.01 0.02 -0.03 -0.04 1.64 1.60 2kfsA12 LEU 10 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 2kfsA12 LEU 10 HD23 0.01 0.02 -0.12 -0.04 0.89 0.76 2kfsA12 ALA 11 H 0.02 0.18 0.10 -0.55 8.40 8.15 2kfsA12 ALA 11 HA 0.03 0.14 0.79 -0.75 4.34 4.54 2kfsA12 ALA 11 HB3 0.02 0.02 0.07 -0.04 1.41 1.49 2kfsA12 ARG 12 H 0.04 0.22 0.03 -0.55 8.46 8.20 2kfsA12 ARG 12 HA 0.04 0.10 0.49 -0.75 4.34 4.22 2kfsA12 ARG 12 HB2 0.07 0.01 0.16 -0.04 1.90 2.09 2kfsA12 ARG 12 HB3 0.10 0.02 0.05 -0.04 1.80 1.92 2kfsA12 ARG 12 HG2 0.04 0.01 -0.07 -0.04 1.67 1.62 2kfsA12 ARG 12 HG3 0.04 0.00 -0.11 -0.04 1.67 1.56 2kfsA12 ARG 12 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.17 2kfsA12 ARG 12 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 2kfsA12 VAL 13 H 0.02 0.54 0.23 -0.55 8.24 8.48 2kfsA12 VAL 13 HA -0.06 0.09 0.66 -0.75 4.13 4.06 2kfsA12 VAL 13 HB 0.00 0.07 0.12 -0.04 2.12 2.27 2kfsA12 VAL 13 HG13 -0.03 0.01 -0.05 -0.04 0.97 0.86 2kfsA12 VAL 13 HG23 0.05 -0.03 -0.22 -0.04 0.95 0.70 2kfsA12 GLY 14 H -0.46 0.13 -0.09 -0.55 8.43 7.46 2kfsA12 GLY 14 HA2 -0.06 0.44 0.85 -0.51 4.01 4.73 2kfsA12 GLY 14 HA3 -0.07 -0.08 0.26 -0.51 4.01 3.61 2kfsA12 SER 15 H -0.03 0.08 0.13 -0.55 8.46 8.09 2kfsA12 SER 15 HA -0.02 0.35 0.52 -0.75 4.49 4.58 2kfsA12 SER 15 HB2 0.01 -0.06 0.10 -0.04 3.95 3.95 2kfsA12 SER 15 HB3 0.01 -0.05 -0.11 -0.04 3.93 3.74 2kfsA12 ILE 16 H -0.00 0.21 0.26 -0.55 8.25 8.17 2kfsA12 ILE 16 HA 0.07 0.25 1.00 -0.75 4.18 4.75 2kfsA12 ILE 16 HB 0.04 -0.07 0.19 -0.04 1.89 2.00 2kfsA12 ILE 16 HG12 0.12 -0.01 0.02 -0.04 1.49 1.58 2kfsA12 ILE 16 HG13 0.19 0.07 -0.02 -0.04 1.21 1.41 2kfsA12 ILE 16 HG23 0.07 0.03 0.01 -0.04 0.93 1.00 2kfsA12 ILE 16 HD13 -0.06 0.01 -0.05 -0.04 0.88 0.75 2kfsA12 PRO 17 HA 0.01 0.05 0.49 -0.51 4.44 4.47 2kfsA12 PRO 17 HB2 0.02 0.02 -0.10 -0.04 2.28 2.18 2kfsA12 PRO 17 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 2kfsA12 PRO 17 HG2 0.03 0.04 0.05 -0.04 2.03 2.10 2kfsA12 PRO 17 HG3 0.03 0.08 0.00 -0.04 2.03 2.10 2kfsA12 PRO 17 HD2 0.05 0.01 0.20 -0.04 3.68 3.90 2kfsA12 PRO 17 HD3 0.06 0.37 0.23 -0.04 3.65 4.26 2kfsA12 ALA 18 H 0.00 0.12 0.14 -0.55 8.40 8.11 2kfsA12 ALA 18 HA -0.02 0.09 0.56 -0.75 4.34 4.22 2kfsA12 ALA 18 HB3 -0.02 -0.03 -0.15 -0.04 1.41 1.17 2kfsA12 GLY 19 H -0.02 0.04 0.13 -0.55 8.43 8.03 2kfsA12 GLY 19 HA2 -0.01 0.29 0.97 -0.51 4.01 4.75 2kfsA12 GLY 19 HA3 -0.01 -0.01 0.39 -0.51 4.01 3.87 2kfsA12 ASP 20 H -0.02 0.10 0.19 -0.55 8.40 8.12 2kfsA12 ASP 20 HA -0.04 0.29 1.11 -0.75 4.63 5.23 2kfsA12 ASP 20 HB2 -0.02 0.02 -0.04 -0.04 2.71 2.64 2kfsA12 ASP 20 HB3 -0.02 -0.05 0.12 -0.04 2.70 2.70 2kfsA12 ASP 21 H -0.06 0.44 0.24 -0.55 8.40 8.48 2kfsA12 ASP 21 HA -0.11 0.02 0.59 -0.75 4.63 4.37 2kfsA12 ASP 21 HB2 -0.09 -0.12 -0.38 -0.04 2.71 2.07 2kfsA12 ASP 21 HB3 -0.09 0.10 -0.06 -0.04 2.70 2.62 2kfsA12 VAL 22 H -0.20 0.03 0.14 -0.55 8.24 7.66 2kfsA12 VAL 22 HA -0.11 0.22 0.66 -0.75 4.13 4.15 2kfsA12 VAL 22 HB -0.19 -0.05 -0.06 -0.04 2.12 1.77 2kfsA12 VAL 22 HG13 -0.05 0.03 -0.05 -0.04 0.97 0.85 2kfsA12 VAL 22 HG23 -0.07 0.01 -0.15 -0.04 0.95 0.70 2kfsA12 LEU 23 H -0.30 -0.16 -0.08 -0.55 8.37 7.28 2kfsA12 LEU 23 HA -0.51 0.06 0.29 -0.75 4.35 3.44 2kfsA12 LEU 23 HB2 -0.23 -0.07 -0.10 -0.04 1.64 1.20 2kfsA12 LEU 23 HB3 -0.23 0.20 -0.07 -0.04 1.64 1.50 2kfsA12 LEU 23 HG -0.66 -0.08 -0.02 -0.04 1.64 0.84 2kfsA12 LEU 23 HD13 -0.17 0.00 -0.12 -0.04 0.93 0.60 2kfsA12 LEU 23 HD23 -0.44 0.02 -0.03 -0.04 0.89 0.40 2kfsA12 ASP 24 H -0.17 0.08 0.15 -0.55 8.40 7.91 2kfsA12 ASP 24 HA -0.08 0.26 0.76 -0.75 4.63 4.81 2kfsA12 ASP 24 HB2 -0.05 0.11 0.11 -0.04 2.71 2.84 2kfsA12 ASP 24 HB3 -0.06 -0.06 0.14 -0.04 2.70 2.68 2kfsA12 PRO 25 HA -0.06 0.05 0.20 -0.51 4.44 4.12 2kfsA12 PRO 25 HB2 -0.03 0.02 0.00 -0.04 2.28 2.23 2kfsA12 PRO 25 HB3 -0.04 0.03 0.06 -0.04 2.02 2.03 2kfsA12 PRO 25 HG2 -0.03 0.05 0.07 -0.04 2.03 2.07 2kfsA12 PRO 25 HG3 -0.04 0.05 0.07 -0.04 2.03 2.06 2kfsA12 PRO 25 HD2 -0.04 0.08 0.17 -0.04 3.68 3.85 2kfsA12 PRO 25 HD3 -0.06 0.26 0.24 -0.04 3.65 4.05 2kfsA12 ASP 26 H -0.04 0.04 -0.48 -0.55 8.40 7.37 2kfsA12 ASP 26 HA -0.04 0.29 0.94 -0.75 4.63 5.07 2kfsA12 ASP 26 HB2 -0.03 -0.04 -0.02 -0.04 2.71 2.58 2kfsA12 ASP 26 HB3 -0.03 0.00 0.14 -0.04 2.70 2.77 2kfsA12 GLU 27 H -0.06 0.48 -0.23 -0.55 8.60 8.24 2kfsA12 GLU 27 HA -0.03 0.12 0.57 -0.75 4.29 4.19 2kfsA12 GLU 27 HB2 -0.07 -0.11 0.17 -0.04 2.09 2.04 2kfsA12 GLU 27 HB3 -0.08 -0.00 0.02 -0.04 1.99 1.88 2kfsA12 GLU 27 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 2kfsA12 GLU 27 HG3 0.01 0.07 0.04 -0.04 2.34 2.41 2kfsA12 PRO 28 HA -0.10 0.07 0.41 -0.51 4.44 4.31 2kfsA12 PRO 28 HB2 -0.07 -0.14 0.10 -0.04 2.28 2.13 2kfsA12 PRO 28 HB3 -0.08 0.10 0.10 -0.04 2.02 2.10 2kfsA12 PRO 28 HG2 -0.03 -0.04 0.11 -0.04 2.03 2.03 2kfsA12 PRO 28 HG3 -0.05 0.09 0.09 -0.04 2.03 2.12 2kfsA12 PRO 28 HD2 -0.02 0.04 0.26 -0.04 3.68 3.92 2kfsA12 PRO 28 HD3 -0.04 0.21 0.19 -0.04 3.65 3.97 2kfsA12 THR 29 H -0.16 0.22 0.27 -0.55 8.28 8.06 2kfsA12 THR 29 HA -0.11 -0.12 1.06 -0.75 4.39 4.47 2kfsA12 THR 29 HB -0.05 0.02 0.02 -0.04 4.32 4.27 2kfsA12 THR 29 HG23 -0.07 -0.00 -0.20 -0.04 1.22 0.90 2kfsA12 TYR 30 H 0.04 0.67 0.37 -0.55 8.29 8.82 2kfsA12 TYR 30 HA -0.01 0.14 0.59 -0.75 4.56 4.52 2kfsA12 TYR 30 HB2 0.09 0.11 -0.07 -0.04 3.06 3.15 2kfsA12 TYR 30 HB3 -0.01 -0.07 -0.02 -0.04 2.98 2.85 2kfsA12 TYR 30 HD2 -0.01 -0.02 -0.09 -0.04 7.15 6.99 2kfsA12 TYR 30 HE2 -0.21 0.05 -0.02 -0.04 6.85 6.63 2kfsA12 ASP 31 H 0.17 0.23 0.22 -0.55 8.40 8.47 2kfsA12 ASP 31 HA 0.05 0.25 0.97 -0.75 4.63 5.16 2kfsA12 ASP 31 HB2 0.04 -0.10 0.02 -0.04 2.71 2.64 2kfsA12 ASP 31 HB3 0.03 0.05 0.11 -0.04 2.70 2.85 2kfsA12 LEU 32 H 0.03 0.38 0.24 -0.55 8.37 8.47 2kfsA12 LEU 32 HA 0.03 0.06 0.25 -0.75 4.35 3.93 2kfsA12 LEU 32 HB2 0.01 0.04 0.20 -0.04 1.64 1.85 2kfsA12 LEU 32 HB3 0.01 -0.02 0.06 -0.04 1.64 1.65 2kfsA12 LEU 32 HG 0.02 0.24 0.14 -0.04 1.64 2.00 2kfsA12 LEU 32 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 2kfsA12 LEU 32 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 2kfsA12 PRO 33 HA -0.00 0.06 0.46 -0.51 4.44 4.45 2kfsA12 PRO 33 HB2 0.00 0.10 -0.02 -0.04 2.28 2.32 2kfsA12 PRO 33 HB3 0.00 0.05 0.12 -0.04 2.02 2.14 2kfsA12 PRO 33 HG2 0.01 0.03 0.02 -0.04 2.03 2.04 2kfsA12 PRO 33 HG3 0.01 0.11 0.06 -0.04 2.03 2.17 2kfsA12 PRO 33 HD2 0.02 0.01 0.03 -0.04 3.68 3.69 2kfsA12 PRO 33 HD3 0.01 0.16 0.15 -0.04 3.65 3.93 2kfsA12 ARG 34 H 0.02 0.14 -0.35 -0.55 8.46 7.71 2kfsA12 ARG 34 HA -0.00 0.12 0.42 -0.75 4.34 4.12 2kfsA12 ARG 34 HB2 0.06 -0.01 0.10 -0.04 1.90 2.01 2kfsA12 ARG 34 HB3 0.10 -0.15 0.21 -0.04 1.80 1.92 2kfsA12 ARG 34 HG2 0.21 0.05 0.06 -0.04 1.67 1.95 2kfsA12 ARG 34 HG3 0.20 0.04 0.03 -0.04 1.67 1.89 2kfsA12 ARG 34 HD2 0.04 0.01 0.07 -0.04 3.22 3.30 2kfsA12 ARG 34 HD3 0.05 -0.03 0.02 -0.04 3.22 3.22 2kfsA12 VAL 35 H -0.03 0.55 -0.08 -0.55 8.24 8.13 2kfsA12 VAL 35 HA -0.46 0.10 0.54 -0.75 4.13 3.56 2kfsA12 VAL 35 HB -0.01 0.09 0.05 -0.04 2.12 2.21 2kfsA12 VAL 35 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 2kfsA12 VAL 35 HG23 0.04 0.06 -0.15 -0.04 0.95 0.86 2kfsA12 ALA 36 H -0.05 0.38 -0.17 -0.55 8.40 8.02 2kfsA12 ALA 36 HA -0.03 0.01 0.30 -0.75 4.34 3.86 2kfsA12 ALA 36 HB3 -0.02 0.07 0.08 -0.04 1.41 1.50 2kfsA12 GLU 37 H -0.06 0.30 -0.37 -0.55 8.60 7.92 2kfsA12 GLU 37 HA -0.04 0.03 0.35 -0.75 4.29 3.88 2kfsA12 GLU 37 HB2 -0.03 0.06 0.18 -0.04 2.09 2.26 2kfsA12 GLU 37 HB3 -0.06 0.22 0.21 -0.04 1.99 2.31 2kfsA12 GLU 37 HG2 -0.03 0.04 -0.11 -0.04 2.34 2.20 2kfsA12 GLU 37 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.28 2kfsA12 LEU 38 H -0.19 0.42 -0.14 -0.55 8.37 7.91 2kfsA12 LEU 38 HA -0.14 0.02 0.36 -0.75 4.35 3.83 2kfsA12 LEU 38 HB2 -0.57 -0.01 0.16 -0.04 1.64 1.18 2kfsA12 LEU 38 HB3 -0.49 0.05 0.22 -0.04 1.64 1.37 2kfsA12 LEU 38 HG -0.27 0.09 -0.19 -0.04 1.64 1.22 2kfsA12 LEU 38 HD13 -0.12 -0.02 0.04 -0.04 0.93 0.79 2kfsA12 LEU 38 HD23 -1.11 -0.03 -0.03 -0.04 0.89 -0.32 2kfsA12 LEU 39 H -0.14 0.48 -0.11 -0.55 8.37 8.05 2kfsA12 LEU 39 HA -0.05 0.16 0.55 -0.75 4.35 4.26 2kfsA12 LEU 39 HB2 -0.03 -0.06 0.04 -0.04 1.64 1.55 2kfsA12 LEU 39 HB3 0.00 -0.04 0.07 -0.04 1.64 1.63 2kfsA12 LEU 39 HG -0.12 0.09 0.03 -0.04 1.64 1.60 2kfsA12 LEU 39 HD13 0.13 -0.04 -0.07 -0.04 0.93 0.91 2kfsA12 LEU 39 HD23 0.03 0.00 -0.05 -0.04 0.89 0.82 2kfsA12 GLY 40 H -0.05 0.28 -0.35 -0.55 8.43 7.76 2kfsA12 GLY 40 HA2 -0.03 0.02 0.31 -0.51 4.01 3.81 2kfsA12 GLY 40 HA3 -0.02 0.05 0.57 -0.51 4.01 4.10 2kfsA12 VAL 41 H -0.03 0.16 -0.05 -0.55 8.24 7.77 2kfsA12 VAL 41 HA -0.01 0.18 0.67 -0.75 4.13 4.22 2kfsA12 VAL 41 HB -0.00 -0.05 0.07 -0.04 2.12 2.10 2kfsA12 VAL 41 HG13 0.00 0.03 -0.17 -0.04 0.97 0.79 2kfsA12 VAL 41 HG23 0.00 0.01 -0.18 -0.04 0.95 0.74 2kfsA12 PRO 42 HA -0.01 0.20 0.68 -0.51 4.44 4.80 2kfsA12 PRO 42 HB2 -0.00 -0.18 0.08 -0.04 2.28 2.14 2kfsA12 PRO 42 HB3 -0.00 0.15 0.13 -0.04 2.02 2.26 2kfsA12 PRO 42 HG2 -0.00 -0.18 0.07 -0.04 2.03 1.88 2kfsA12 PRO 42 HG3 -0.00 0.14 0.08 -0.04 2.03 2.21 2kfsA12 PRO 42 HD2 -0.00 0.10 0.23 -0.04 3.68 3.96 2kfsA12 PRO 42 HD3 -0.00 0.27 0.17 -0.04 3.65 4.04 2kfsA12 VAL 43 H -0.00 0.24 0.17 -0.55 8.24 8.09 2kfsA12 VAL 43 HA 0.00 0.13 0.37 -0.75 4.13 3.88 2kfsA12 VAL 43 HB 0.00 0.02 0.08 -0.04 2.12 2.18 2kfsA12 VAL 43 HG13 0.01 0.01 -0.06 -0.04 0.97 0.88 2kfsA12 VAL 43 HG23 -0.00 0.03 0.01 -0.04 0.95 0.96 2kfsA12 SER 44 H 0.00 0.09 -0.24 -0.55 8.46 7.77 2kfsA12 SER 44 HA 0.01 0.10 0.36 -0.75 4.49 4.20 2kfsA12 SER 44 HB2 0.00 0.09 -0.02 -0.04 3.95 3.98 2kfsA12 SER 44 HB3 0.00 0.04 0.07 -0.04 3.93 4.00 2kfsA12 LYS 45 H 0.00 0.25 -0.37 -0.55 8.42 7.75 2kfsA12 LYS 45 HA 0.00 0.10 0.61 -0.75 4.32 4.27 2kfsA12 LYS 45 HB2 -0.00 -0.00 0.07 -0.04 1.87 1.89 2kfsA12 LYS 45 HB3 0.00 0.14 0.05 -0.04 1.79 1.94 2kfsA12 LYS 45 HG2 0.01 0.02 -0.21 -0.04 1.46 1.24 2kfsA12 LYS 45 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 2kfsA12 LYS 45 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.65 2kfsA12 LYS 45 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.61 2kfsA12 LYS 45 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 2kfsA12 LYS 45 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.96 2kfsA12 VAL 46 H 0.02 0.30 -0.30 -0.55 8.24 7.71 2kfsA12 VAL 46 HA 0.05 0.07 0.43 -0.75 4.13 3.93 2kfsA12 VAL 46 HB 0.02 0.17 0.15 -0.04 2.12 2.42 2kfsA12 VAL 46 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.84 2kfsA12 VAL 46 HG23 0.02 0.05 -0.10 -0.04 0.95 0.88 2kfsA12 ALA 47 H 0.02 0.55 -0.17 -0.55 8.40 8.25 2kfsA12 ALA 47 HA 0.02 0.02 0.39 -0.75 4.34 4.01 2kfsA12 ALA 47 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 2kfsA12 GLN 48 H 0.01 0.32 -0.41 -0.55 8.47 7.85 2kfsA12 GLN 48 HA 0.00 0.03 0.38 -0.75 4.36 4.02 2kfsA12 GLN 48 HB2 -0.00 0.17 0.15 -0.04 2.15 2.42 2kfsA12 GLN 48 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.96 2kfsA12 GLN 48 HG2 -0.00 -0.03 0.01 -0.04 2.40 2.34 2kfsA12 GLN 48 HG3 0.00 0.28 0.08 -0.04 2.39 2.71 2kfsA12 GLN 48 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 2kfsA12 GLN 48 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.61 2kfsA12 GLN 49 H 0.03 0.50 -0.29 -0.55 8.47 8.17 2kfsA12 GLN 49 HA 0.06 0.05 0.40 -0.75 4.36 4.11 2kfsA12 GLN 49 HB2 0.09 0.15 0.09 -0.04 2.15 2.43 2kfsA12 GLN 49 HB3 0.17 -0.07 -0.08 -0.04 2.02 2.00 2kfsA12 GLN 49 HG2 0.06 0.36 0.10 -0.04 2.40 2.87 2kfsA12 GLN 49 HG3 0.13 -0.06 -0.05 -0.04 2.39 2.37 2kfsA12 GLN 49 HE21 0.09 -0.02 -0.10 -0.04 6.97 6.90 2kfsA12 GLN 49 HE22 -0.01 0.00 -0.06 -0.04 7.69 7.58 2kfsA12 LEU 50 H 0.04 0.43 -0.22 -0.55 8.37 8.07 2kfsA12 LEU 50 HA 0.03 0.24 0.49 -0.75 4.35 4.35 2kfsA12 LEU 50 HB2 0.02 0.12 0.18 -0.04 1.64 1.92 2kfsA12 LEU 50 HB3 0.01 -0.04 0.00 -0.04 1.64 1.57 2kfsA12 LEU 50 HG 0.02 -0.07 -0.04 -0.04 1.64 1.50 2kfsA12 LEU 50 HD13 0.01 0.02 0.14 -0.04 0.93 1.06 2kfsA12 LEU 50 HD23 0.04 0.05 -0.23 -0.04 0.89 0.70 2kfsA12 ARG 51 H 0.02 0.44 -0.26 -0.55 8.46 8.10 2kfsA12 ARG 51 HA 0.00 -0.04 0.39 -0.75 4.34 3.93 2kfsA12 ARG 51 HB2 0.00 0.09 0.16 -0.04 1.90 2.12 2kfsA12 ARG 51 HB3 0.00 -0.04 0.05 -0.04 1.80 1.78 2kfsA12 ARG 51 HG2 0.01 0.28 -0.01 -0.04 1.67 1.90 2kfsA12 ARG 51 HG3 0.00 -0.07 -0.06 -0.04 1.67 1.49 2kfsA12 ARG 51 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2kfsA12 ARG 51 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11 2kfsA12 GLU 52 H 0.02 0.34 -0.40 -0.55 8.60 8.01 2kfsA12 GLU 52 HA -0.00 0.25 0.82 -0.75 4.29 4.60 2kfsA12 GLU 52 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 2kfsA12 GLU 52 HB3 0.01 -0.03 0.10 -0.04 1.99 2.03 2kfsA12 GLU 52 HG2 -0.00 0.02 -0.04 -0.04 2.34 2.28 2kfsA12 GLU 52 HG3 -0.01 0.05 -0.09 -0.04 2.34 2.26 2kfsA12 GLY 53 H 0.01 0.22 -0.44 -0.55 8.43 7.67 2kfsA12 GLY 53 HA2 -0.01 0.03 0.29 -0.51 4.01 3.81 2kfsA12 GLY 53 HA3 -0.04 0.06 0.40 -0.51 4.01 3.92 2kfsA12 HIS 54 H 0.11 0.66 0.05 -0.55 8.41 8.69 2kfsA12 HIS 54 HA -0.00 0.12 0.70 -0.75 4.63 4.69 2kfsA12 HIS 54 HB2 -0.00 0.05 -0.03 -0.04 3.26 3.24 2kfsA12 HIS 54 HB3 0.00 -0.07 0.06 -0.04 3.20 3.15 2kfsA12 HIS 54 HD2 -0.00 0.04 0.03 -0.04 6.97 6.99 2kfsA12 HIS 54 HE1 0.01 -0.05 -0.01 -0.04 7.75 7.66 2kfsA12 LEU 55 H 0.06 0.32 -0.11 -0.55 8.37 8.10 2kfsA12 LEU 55 HA 0.00 0.10 0.48 -0.75 4.35 4.18 2kfsA12 LEU 55 HB2 0.02 0.10 -0.34 -0.04 1.64 1.38 2kfsA12 LEU 55 HB3 0.08 -0.08 -0.20 -0.04 1.64 1.39 2kfsA12 LEU 55 HG 0.04 0.08 -0.13 -0.04 1.64 1.59 2kfsA12 LEU 55 HD13 -0.10 -0.02 0.04 -0.04 0.93 0.81 2kfsA12 LEU 55 HD23 0.14 -0.01 -0.11 -0.04 0.89 0.87 2kfsA12 VAL 56 H 0.07 0.21 0.12 -0.55 8.24 8.09 2kfsA12 VAL 56 HA 0.01 0.22 0.89 -0.75 4.13 4.49 2kfsA12 VAL 56 HB -0.01 0.02 0.07 -0.04 2.12 2.16 2kfsA12 VAL 56 HG13 0.04 0.01 -0.13 -0.04 0.97 0.86 2kfsA12 VAL 56 HG23 0.06 -0.01 -0.11 -0.04 0.95 0.85 2kfsA12 ALA 57 H -0.03 0.29 0.20 -0.55 8.40 8.31 2kfsA12 ALA 57 HA -0.09 0.23 0.97 -0.75 4.34 4.69 2kfsA12 ALA 57 HB3 -0.01 0.01 -0.11 -0.04 1.41 1.26 2kfsA12 VAL 58 H -0.08 0.86 0.40 -0.55 8.24 8.88 2kfsA12 VAL 58 HA -0.06 0.06 0.76 -0.75 4.13 4.13 2kfsA12 VAL 58 HB -0.09 -0.06 -0.14 -0.04 2.12 1.79 2kfsA12 VAL 58 HG13 -0.11 -0.01 -0.23 -0.04 0.97 0.57 2kfsA12 VAL 58 HG23 -0.14 -0.00 -0.12 -0.04 0.95 0.65 2kfsA12 ARG 59 H -0.05 0.11 -0.16 -0.55 8.46 7.81 2kfsA12 ARG 59 HA -0.03 0.42 1.15 -0.75 4.34 5.13 2kfsA12 ARG 59 HB2 -0.02 -0.04 -0.19 -0.04 1.90 1.60 2kfsA12 ARG 59 HB3 -0.03 0.30 0.07 -0.04 1.80 2.10 2kfsA12 ARG 59 HG2 -0.02 -0.15 -0.28 -0.04 1.67 1.18 2kfsA12 ARG 59 HG3 -0.02 0.03 -0.24 -0.04 1.67 1.40 2kfsA12 ARG 59 HD2 -0.01 -0.04 -0.10 -0.04 3.22 3.02 2kfsA12 ARG 59 HD3 -0.01 0.01 -0.11 -0.04 3.22 3.07 2kfsA12 ARG 60 H -0.04 0.64 0.28 -0.55 8.46 8.80 2kfsA12 ARG 60 HA -0.05 0.15 0.93 -0.75 4.34 4.62 2kfsA12 ARG 60 HB2 -0.06 0.07 -0.01 -0.04 1.90 1.86 2kfsA12 ARG 60 HB3 -0.07 -0.06 -0.12 -0.04 1.80 1.51 2kfsA12 ARG 60 HG2 -0.04 -0.02 -0.03 -0.04 1.67 1.53 2kfsA12 ARG 60 HG3 -0.04 0.01 -0.18 -0.04 1.67 1.42 2kfsA12 ARG 60 HD2 -0.05 0.06 -0.11 -0.04 3.22 3.07 2kfsA12 ARG 60 HD3 -0.07 -0.03 -0.15 -0.04 3.22 2.93 2kfsA12 ALA 61 H -0.03 0.21 0.13 -0.55 8.40 8.16 2kfsA12 ALA 61 HA -0.02 0.06 0.31 -0.75 4.34 3.94 2kfsA12 ALA 61 HB3 -0.02 0.04 -0.04 -0.04 1.41 1.35 2kfsA12 GLY 62 H -0.02 0.02 -0.48 -0.55 8.43 7.40 2kfsA12 GLY 62 HA2 -0.01 -0.00 0.23 -0.51 4.01 3.71 2kfsA12 GLY 62 HA3 -0.01 0.13 0.59 -0.51 4.01 4.20 2kfsA12 GLY 63 H -0.02 0.50 -0.06 -0.55 8.43 8.30 2kfsA12 GLY 63 HA2 -0.01 0.13 0.82 -0.51 4.01 4.44 2kfsA12 GLY 63 HA3 -0.01 0.05 0.26 -0.51 4.01 3.80 2kfsA12 VAL 64 H -0.00 0.16 0.17 -0.55 8.24 8.01 2kfsA12 VAL 64 HA -0.02 0.28 0.97 -0.75 4.13 4.61 2kfsA12 VAL 64 HB 0.00 -0.07 0.17 -0.04 2.12 2.18 2kfsA12 VAL 64 HG13 -0.00 0.00 -0.13 -0.04 0.97 0.80 2kfsA12 VAL 64 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.85 2kfsA12 VAL 65 H -0.02 0.86 0.46 -0.55 8.24 8.99 2kfsA12 VAL 65 HA 0.03 0.05 1.00 -0.75 4.13 4.46 2kfsA12 VAL 65 HB -0.01 0.18 0.10 -0.04 2.12 2.35 2kfsA12 VAL 65 HG13 -0.01 -0.04 -0.28 -0.04 0.97 0.61 2kfsA12 VAL 65 HG23 -0.06 -0.02 -0.14 -0.04 0.95 0.69 2kfsA12 ILE 66 H 0.08 0.69 0.17 -0.55 8.25 8.64 2kfsA12 ILE 66 HA -0.07 0.17 0.92 -0.75 4.18 4.44 2kfsA12 ILE 66 HB 0.28 -0.09 -0.08 -0.04 1.89 1.96 2kfsA12 ILE 66 HG12 0.01 0.18 -0.10 -0.04 1.49 1.54 2kfsA12 ILE 66 HG13 0.07 -0.17 -0.52 -0.04 1.21 0.54 2kfsA12 ILE 66 HG23 0.17 0.09 -0.06 -0.04 0.93 1.09 2kfsA12 ILE 66 HD13 0.12 -0.01 -0.21 -0.04 0.88 0.75 2kfsA12 PRO 67 HA 0.02 0.11 0.56 -0.51 4.44 4.62 2kfsA12 PRO 67 HB2 0.30 -0.05 -0.07 -0.04 2.28 2.42 2kfsA12 PRO 67 HB3 0.23 0.08 0.05 -0.04 2.02 2.33 2kfsA12 PRO 67 HG2 -0.43 0.07 -0.00 -0.04 2.03 1.63 2kfsA12 PRO 67 HG3 -0.14 0.01 0.00 -0.04 2.03 1.86 2kfsA12 PRO 67 HD2 -0.55 0.18 0.18 -0.04 3.68 3.45 2kfsA12 PRO 67 HD3 -0.25 0.11 0.12 -0.04 3.65 3.58 2kfsA12 GLN 68 H -0.03 0.62 0.26 -0.55 8.47 8.77 2kfsA12 GLN 68 HA 0.21 0.11 0.35 -0.75 4.36 4.28 2kfsA12 GLN 68 HB2 -0.90 0.08 -0.37 -0.04 2.15 0.92 2kfsA12 GLN 68 HB3 -0.19 0.04 -0.31 -0.04 2.02 1.52 2kfsA12 GLN 68 HG2 0.01 0.02 -0.25 -0.04 2.40 2.13 2kfsA12 GLN 68 HG3 -0.24 0.02 -0.06 -0.04 2.39 2.07 2kfsA12 GLN 68 HE21 -0.05 0.00 -0.02 -0.04 6.97 6.86 2kfsA12 GLN 68 HE22 0.02 0.02 -0.07 -0.04 7.69 7.62 2kfsA12 VAL 69 H 0.15 0.18 -0.15 -0.55 8.24 7.87 2kfsA12 VAL 69 HA 0.21 0.16 0.28 -0.75 4.13 4.03 2kfsA12 VAL 69 HB 0.04 -0.01 -0.03 -0.04 2.12 2.08 2kfsA12 VAL 69 HG13 -0.04 0.02 0.01 -0.04 0.97 0.92 2kfsA12 VAL 69 HG23 0.33 0.01 -0.13 -0.04 0.95 1.13 2kfsA12 PHE 70 H 0.45 0.26 -1.11 -0.55 8.34 7.40 2kfsA12 PHE 70 HA -0.02 0.04 0.54 -0.75 4.62 4.43 2kfsA12 PHE 70 HB2 0.09 0.18 0.03 -0.04 3.15 3.42 2kfsA12 PHE 70 HB3 -0.24 -0.01 -0.07 -0.04 3.06 2.69 2kfsA12 PHE 70 HD2 -0.07 -0.02 -0.07 -0.04 7.28 7.07 2kfsA12 PHE 70 HE2 -0.07 -0.03 -0.08 -0.04 7.38 7.16 2kfsA12 PHE 70 HZ -0.08 -0.00 -0.10 -0.04 7.32 7.09 2kfsA12 PHE 71 H 0.48 0.41 -0.28 -0.55 8.34 8.39 2kfsA12 PHE 71 HA 0.05 0.04 0.89 -0.75 4.62 4.84 2kfsA12 PHE 71 HB2 0.26 0.17 0.04 -0.04 3.15 3.58 2kfsA12 PHE 71 HB3 0.11 0.02 -0.09 -0.04 3.06 3.06 2kfsA12 PHE 71 HD2 0.21 0.06 -0.25 -0.04 7.28 7.26 2kfsA12 PHE 71 HE2 0.14 -0.03 -0.15 -0.04 7.38 7.30 2kfsA12 PHE 71 HZ 0.03 -0.07 -0.11 -0.04 7.32 7.13 2kfsA12 THR 72 H 0.13 0.70 0.21 -0.55 8.28 8.77 2kfsA12 THR 72 HA -0.30 0.20 0.60 -0.75 4.39 4.14 2kfsA12 THR 72 HB -0.02 -0.03 0.14 -0.04 4.32 4.37 2kfsA12 THR 72 HG23 -0.23 0.04 -0.06 -0.04 1.22 0.93 2kfsA12 ASN 73 H -0.35 0.33 0.25 -0.55 8.53 8.22 2kfsA12 ASN 73 HA -0.05 0.12 0.36 -0.75 4.76 4.44 2kfsA12 ASN 73 HB2 0.04 0.02 0.12 -0.04 2.88 3.02 2kfsA12 ASN 73 HB3 -0.16 0.02 0.15 -0.04 2.79 2.76 2kfsA12 ASN 73 HD21 0.05 -0.04 0.08 -0.04 7.03 7.08 2kfsA12 ASN 73 HD22 0.05 0.05 0.03 -0.04 7.74 7.83 2kfsA12 SER 74 H 0.04 -0.03 -0.53 -0.55 8.46 7.39 2kfsA12 SER 74 HA 0.04 0.22 0.68 -0.75 4.49 4.68 2kfsA12 SER 74 HB2 0.07 -0.07 0.01 -0.04 3.95 3.93 2kfsA12 SER 74 HB3 0.04 0.05 0.11 -0.04 3.93 4.09 2kfsA12 GLY 75 H 0.08 0.58 -0.28 -0.55 8.43 8.26 2kfsA12 GLY 75 HA2 0.06 0.04 0.24 -0.51 4.01 3.84 2kfsA12 GLY 75 HA3 0.03 0.17 0.54 -0.51 4.01 4.24 2kfsA12 GLN 76 H 0.10 -0.07 -0.23 -0.55 8.47 7.72 2kfsA12 GLN 76 HA 0.13 0.21 0.70 -0.75 4.36 4.64 2kfsA12 GLN 76 HB2 0.07 0.05 -0.04 -0.04 2.15 2.19 2kfsA12 GLN 76 HB3 0.08 -0.09 -0.05 -0.04 2.02 1.93 2kfsA12 GLN 76 HG2 0.08 0.14 0.08 -0.04 2.40 2.66 2kfsA12 GLN 76 HG3 0.08 0.02 0.07 -0.04 2.39 2.51 2kfsA12 GLN 76 HE21 0.06 0.07 0.03 -0.04 6.97 7.09 2kfsA12 GLN 76 HE22 0.05 -0.06 0.02 -0.04 7.69 7.66 2kfsA12 VAL 77 H 0.15 0.15 0.13 -0.55 8.24 8.12 2kfsA12 VAL 77 HA -0.07 0.09 0.66 -0.75 4.13 4.06 2kfsA12 VAL 77 HB 0.07 -0.02 0.07 -0.04 2.12 2.20 2kfsA12 VAL 77 HG13 -0.32 0.07 0.02 -0.04 0.97 0.69 2kfsA12 VAL 77 HG23 0.17 0.01 0.01 -0.04 0.95 1.10 2kfsA12 VAL 78 H -0.20 0.27 0.22 -0.55 8.24 7.99 2kfsA12 VAL 78 HA -0.12 0.04 0.53 -0.75 4.13 3.83 2kfsA12 VAL 78 HB -0.25 0.03 0.13 -0.04 2.12 1.99 2kfsA12 VAL 78 HG13 -0.16 -0.08 -0.07 -0.04 0.97 0.62 2kfsA12 VAL 78 HG23 -0.22 0.05 -0.10 -0.04 0.95 0.64 2kfsA12 LYS 79 H -0.05 0.15 0.21 -0.55 8.42 8.17 2kfsA12 LYS 79 HA -0.03 0.18 0.37 -0.75 4.32 4.09 2kfsA12 LYS 79 HB2 0.01 0.08 0.15 -0.04 1.87 2.07 2kfsA12 LYS 79 HB3 -0.00 -0.07 0.16 -0.04 1.79 1.84 2kfsA12 LYS 79 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 2kfsA12 LYS 79 HG3 -0.00 -0.02 -0.20 -0.04 1.46 1.20 2kfsA12 LYS 79 HD2 0.02 0.01 0.15 -0.04 1.69 1.84 2kfsA12 LYS 79 HD3 0.03 0.03 0.05 -0.04 1.68 1.75 2kfsA12 LYS 79 HE2 0.02 0.00 0.00 -0.04 2.99 2.98 2kfsA12 LYS 79 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2kfsA12 SER 80 H -0.07 0.06 -0.11 -0.55 8.46 7.80 2kfsA12 SER 80 HA -0.04 0.21 0.57 -0.75 4.49 4.48 2kfsA12 SER 80 HB2 -0.03 0.03 0.00 -0.04 3.95 3.91 2kfsA12 SER 80 HB3 -0.05 -0.04 -0.04 -0.04 3.93 3.76 2kfsA12 LEU 81 H -0.14 0.37 -0.83 -0.55 8.37 7.22 2kfsA12 LEU 81 HA -0.17 -0.00 0.44 -0.75 4.35 3.86 2kfsA12 LEU 81 HB2 -0.26 -0.12 0.11 -0.04 1.64 1.34 2kfsA12 LEU 81 HB3 -0.26 0.26 0.15 -0.04 1.64 1.74 2kfsA12 LEU 81 HG -0.43 -0.09 0.03 -0.04 1.64 1.11 2kfsA12 LEU 81 HD13 -0.29 0.01 0.11 -0.04 0.93 0.72 2kfsA12 LEU 81 HD23 -0.05 0.05 -0.19 -0.04 0.89 0.66 2kfsA12 PRO 82 HA -0.03 0.25 0.44 -0.51 4.44 4.59 2kfsA12 PRO 82 HB2 0.02 0.00 -0.03 -0.04 2.28 2.24 2kfsA12 PRO 82 HB3 0.02 0.12 0.19 -0.04 2.02 2.30 2kfsA12 PRO 82 HG2 -0.03 0.06 0.13 -0.04 2.03 2.15 2kfsA12 PRO 82 HG3 -0.06 0.02 0.12 -0.04 2.03 2.07 2kfsA12 PRO 82 HD2 -0.18 0.06 0.06 -0.04 3.68 3.58 2kfsA12 PRO 82 HD3 -0.41 0.29 0.18 -0.04 3.65 3.67 2kfsA12 GLY 83 H -0.03 0.12 -0.61 -0.55 8.43 7.36 2kfsA12 GLY 83 HA2 0.02 0.08 0.33 -0.51 4.01 3.93 2kfsA12 GLY 83 HA3 -0.00 0.02 0.24 -0.51 4.01 3.75 2kfsA12 LEU 84 H -0.01 0.54 -0.12 -0.55 8.37 8.22 2kfsA12 LEU 84 HA 0.05 0.04 0.54 -0.75 4.35 4.22 2kfsA12 LEU 84 HB2 0.12 -0.04 0.04 -0.04 1.64 1.72 2kfsA12 LEU 84 HB3 0.01 0.00 0.10 -0.04 1.64 1.72 2kfsA12 LEU 84 HG -0.01 0.38 0.18 -0.04 1.64 2.16 2kfsA12 LEU 84 HD13 0.14 -0.02 -0.25 -0.04 0.93 0.77 2kfsA12 LEU 84 HD23 -0.13 -0.03 -0.04 -0.04 0.89 0.66 2kfsA12 LEU 85 H 0.03 0.53 -0.20 -0.55 8.37 8.18 2kfsA12 LEU 85 HA 0.12 -0.05 0.30 -0.75 4.35 3.97 2kfsA12 LEU 85 HB2 0.03 0.27 0.13 -0.04 1.64 2.03 2kfsA12 LEU 85 HB3 0.05 -0.03 0.00 -0.04 1.64 1.62 2kfsA12 LEU 85 HG 0.03 0.24 -0.08 -0.04 1.64 1.78 2kfsA12 LEU 85 HD13 0.03 0.01 -0.44 -0.04 0.93 0.49 2kfsA12 LEU 85 HD23 0.12 -0.05 -0.12 -0.04 0.89 0.80 2kfsA12 THR 86 H 0.06 0.45 -0.39 -0.55 8.28 7.85 2kfsA12 THR 86 HA 0.11 0.03 0.35 -0.75 4.39 4.12 2kfsA12 THR 86 HB 0.06 0.11 0.16 -0.04 4.32 4.60 2kfsA12 THR 86 HG23 0.07 -0.02 -0.07 -0.04 1.22 1.16 2kfsA12 ILE 87 H 0.09 0.40 -0.13 -0.55 8.25 8.06 2kfsA12 ILE 87 HA 0.11 0.06 0.42 -0.75 4.18 4.02 2kfsA12 ILE 87 HB 0.07 -0.02 0.09 -0.04 1.89 1.98 2kfsA12 ILE 87 HG12 0.17 -0.01 0.00 -0.04 1.49 1.61 2kfsA12 ILE 87 HG13 0.08 -0.03 -0.02 -0.04 1.21 1.19 2kfsA12 ILE 87 HG23 0.06 0.07 0.15 -0.04 0.93 1.16 2kfsA12 ILE 87 HD13 0.06 -0.00 -0.34 -0.04 0.88 0.55 2kfsA12 LEU 88 H 0.15 0.59 -0.07 -0.55 8.37 8.50 2kfsA12 LEU 88 HA 0.23 0.07 0.46 -0.75 4.35 4.36 2kfsA12 LEU 88 HB2 0.23 0.06 0.06 -0.04 1.64 1.95 2kfsA12 LEU 88 HB3 0.31 0.00 -0.02 -0.04 1.64 1.89 2kfsA12 LEU 88 HG 0.51 -0.07 -0.08 -0.04 1.64 1.96 2kfsA12 LEU 88 HD13 -0.08 0.00 -0.09 -0.04 0.93 0.72 2kfsA12 LEU 88 HD23 0.25 -0.02 -0.06 -0.04 0.89 1.02 2kfsA12 HIS 89 H 0.23 0.70 -0.10 -0.55 8.41 8.69 2kfsA12 HIS 89 HA 0.09 0.01 0.49 -0.75 4.63 4.47 2kfsA12 HIS 89 HB2 0.08 -0.01 0.12 -0.04 3.26 3.40 2kfsA12 HIS 89 HB3 0.07 0.12 0.15 -0.04 3.20 3.50 2kfsA12 HIS 89 HD2 0.05 -0.04 -0.04 -0.04 6.97 6.89 2kfsA12 HIS 89 HE1 0.03 0.00 -0.12 -0.04 7.75 7.62 2kfsA12 ASP 90 H 0.15 0.46 -0.24 -0.55 8.40 8.22 2kfsA12 ASP 90 HA -0.02 0.05 0.54 -0.75 4.63 4.45 2kfsA12 ASP 90 HB2 0.10 0.02 0.13 -0.04 2.71 2.93 2kfsA12 ASP 90 HB3 0.12 0.10 0.18 -0.04 2.70 3.05 2kfsA12 GLY 91 H 0.13 0.35 -0.25 -0.55 8.43 8.11 2kfsA12 GLY 91 HA2 0.02 0.05 0.52 -0.51 4.01 4.09 2kfsA12 GLY 91 HA3 0.11 -0.01 0.30 -0.51 4.01 3.90 2kfsA12 GLY 92 H -0.00 0.19 -0.57 -0.55 8.43 7.50 2kfsA12 GLY 92 HA2 -0.10 0.04 0.26 -0.51 4.01 3.70 2kfsA12 GLY 92 HA3 -0.16 0.05 0.46 -0.51 4.01 3.85 2kfsA12 TYR 93 H 0.17 0.70 0.09 -0.55 8.29 8.70 2kfsA12 TYR 93 HA 0.06 0.12 0.99 -0.75 4.56 4.97 2kfsA12 TYR 93 HB2 0.15 -0.01 0.05 -0.04 3.06 3.21 2kfsA12 TYR 93 HB3 0.19 -0.09 -0.06 -0.04 2.98 2.98 2kfsA12 TYR 93 HD2 0.07 -0.09 -0.07 -0.04 7.15 7.03 2kfsA12 TYR 93 HE2 -0.05 -0.01 0.00 -0.04 6.85 6.74 2kfsA12 ARG 94 H 0.14 0.14 0.12 -0.55 8.46 8.31 2kfsA12 ARG 94 HA 0.11 0.27 0.67 -0.75 4.34 4.65 2kfsA12 ARG 94 HB2 0.05 -0.01 0.18 -0.04 1.90 2.08 2kfsA12 ARG 94 HB3 0.05 0.15 0.07 -0.04 1.80 2.03 2kfsA12 ARG 94 HG2 0.06 0.11 0.07 -0.04 1.67 1.88 2kfsA12 ARG 94 HG3 0.05 -0.36 -0.17 -0.04 1.67 1.15 2kfsA12 ARG 94 HD2 0.02 0.13 0.03 -0.04 3.22 3.35 2kfsA12 ARG 94 HD3 0.02 -0.00 0.03 -0.04 3.22 3.22 2kfsA12 ASP 95 H 0.05 0.31 0.16 -0.55 8.40 8.37 2kfsA12 ASP 95 HA 0.01 0.11 0.23 -0.75 4.63 4.23 2kfsA12 ASP 95 HB2 -0.04 0.04 0.01 -0.04 2.71 2.67 2kfsA12 ASP 95 HB3 0.00 0.18 0.08 -0.04 2.70 2.92 2kfsA12 THR 96 H 0.00 0.10 -0.10 -0.55 8.28 7.74 2kfsA12 THR 96 HA -0.05 0.19 0.41 -0.75 4.39 4.19 2kfsA12 THR 96 HB 0.01 0.02 0.07 -0.04 4.32 4.39 2kfsA12 THR 96 HG23 -0.01 0.08 -0.00 -0.04 1.22 1.25 2kfsA12 GLU 97 H 0.05 0.15 -0.33 -0.55 8.60 7.92 2kfsA12 GLU 97 HA 0.08 0.07 0.38 -0.75 4.29 4.06 2kfsA12 GLU 97 HB2 0.27 0.22 0.08 -0.04 2.09 2.61 2kfsA12 GLU 97 HB3 0.41 0.07 0.03 -0.04 1.99 2.46 2kfsA12 GLU 97 HG2 0.13 -0.15 0.07 -0.04 2.34 2.35 2kfsA12 GLU 97 HG3 0.29 0.02 0.14 -0.04 2.34 2.74 2kfsA12 ILE 98 H -0.05 0.39 -0.27 -0.55 8.25 7.78 2kfsA12 ILE 98 HA -0.80 0.06 0.15 -0.75 4.18 2.83 2kfsA12 ILE 98 HB -0.13 0.05 0.06 -0.04 1.89 1.83 2kfsA12 ILE 98 HG12 0.05 0.14 -0.32 -0.04 1.49 1.32 2kfsA12 ILE 98 HG13 0.08 -0.04 -0.16 -0.04 1.21 1.05 2kfsA12 ILE 98 HG23 -0.13 -0.01 -0.12 -0.04 0.93 0.62 2kfsA12 ILE 98 HD13 0.25 0.03 -0.21 -0.04 0.88 0.92 2kfsA12 MET 99 H -0.21 0.54 -0.16 -0.55 8.47 8.10 2kfsA12 MET 99 HA -0.01 -0.02 0.17 -0.75 4.52 3.90 2kfsA12 MET 99 HB2 -0.09 0.14 0.07 -0.04 2.15 2.23 2kfsA12 MET 99 HB3 0.01 -0.11 0.03 -0.04 2.03 1.92 2kfsA12 MET 99 HG2 -0.10 0.31 0.04 -0.04 2.63 2.84 2kfsA12 MET 99 HG3 -0.12 -0.15 -0.03 -0.04 2.56 2.22 2kfsA12 MET 99 HE3 -0.58 -0.00 -0.13 -0.04 2.10 1.35 2kfsA12 ARG 100 H -0.25 0.36 -0.50 -0.55 8.46 7.52 2kfsA12 ARG 100 HA -0.02 0.02 0.36 -0.75 4.34 3.95 2kfsA12 ARG 100 HB2 -0.02 0.04 0.13 -0.04 1.90 2.01 2kfsA12 ARG 100 HB3 -0.06 0.21 0.25 -0.04 1.80 2.16 2kfsA12 ARG 100 HG2 0.11 0.02 -0.17 -0.04 1.67 1.59 2kfsA12 ARG 100 HG3 0.05 -0.03 -0.02 -0.04 1.67 1.62 2kfsA12 ARG 100 HD2 0.12 0.02 0.03 -0.04 3.22 3.35 2kfsA12 ARG 100 HD3 0.09 -0.01 -0.02 -0.04 3.22 3.24 2kfsA12 TRP 101 H -0.49 0.39 0.02 -0.55 7.97 7.35 2kfsA12 TRP 101 HA 0.01 0.11 0.50 -0.75 4.62 4.49 2kfsA12 TRP 101 HB2 -0.04 0.00 0.02 -0.04 3.23 3.17 2kfsA12 TRP 101 HB3 -0.03 0.01 0.08 -0.04 3.23 3.25 2kfsA12 TRP 101 HD1 -0.07 -0.03 0.04 -0.04 7.22 7.11 2kfsA12 TRP 101 HE1 -0.25 -0.07 -0.21 -0.04 10.20 9.63 2kfsA12 TRP 101 HE3 -0.05 -0.02 -0.34 -0.04 7.59 7.13 2kfsA12 TRP 101 HZ2 -0.10 -0.02 -0.08 -0.04 7.44 7.20 2kfsA12 TRP 101 HZ3 -0.06 -0.07 -0.10 -0.04 7.13 6.86 2kfsA12 TRP 101 HH2 -0.04 -0.05 -0.07 -0.04 7.19 6.99 2kfsA12 LEU 102 H -0.67 0.41 -0.27 -0.55 8.37 7.29 2kfsA12 LEU 102 HA 0.02 -0.03 0.35 -0.75 4.35 3.94 2kfsA12 LEU 102 HB2 -0.41 0.15 0.05 -0.04 1.64 1.39 2kfsA12 LEU 102 HB3 -0.42 -0.12 -0.16 -0.04 1.64 0.90 2kfsA12 LEU 102 HG -1.13 0.12 -0.04 -0.04 1.64 0.55 2kfsA12 LEU 102 HD13 -0.07 -0.04 -0.22 -0.04 0.93 0.56 2kfsA12 LEU 102 HD23 -0.01 -0.03 -0.16 -0.04 0.89 0.65 2kfsA12 PHE 103 H 0.09 0.61 -0.28 -0.55 8.34 8.20 2kfsA12 PHE 103 HA -0.00 -0.00 0.81 -0.75 4.62 4.68 2kfsA12 PHE 103 HB2 -0.06 0.24 0.07 -0.04 3.15 3.37 2kfsA12 PHE 103 HB3 -0.02 -0.04 0.09 -0.04 3.06 3.05 2kfsA12 PHE 103 HD2 -0.06 0.15 0.03 -0.04 7.28 7.36 2kfsA12 PHE 103 HE2 -0.02 -0.02 -0.07 -0.04 7.38 7.23 2kfsA12 PHE 103 HZ 0.05 -0.06 -0.10 -0.04 7.32 7.17 2kfsA12 THR 104 H 0.10 0.21 -0.46 -0.55 8.28 7.58 2kfsA12 THR 104 HA 0.08 0.13 0.86 -0.75 4.39 4.70 2kfsA12 THR 104 HB 0.12 0.02 0.19 -0.04 4.32 4.61 2kfsA12 THR 104 HG23 0.07 0.01 -0.06 -0.04 1.22 1.19 2kfsA12 PRO 105 HA 0.02 -0.04 -0.13 -0.51 4.44 3.79 2kfsA12 PRO 105 HB2 0.03 -0.03 -0.06 -0.04 2.28 2.18 2kfsA12 PRO 105 HB3 0.02 0.23 -0.24 -0.04 2.02 2.00 2kfsA12 PRO 105 HG2 0.03 0.00 0.05 -0.04 2.03 2.08 2kfsA12 PRO 105 HG3 0.04 -0.03 0.00 -0.04 2.03 1.99 2kfsA12 PRO 105 HD2 0.05 0.04 0.20 -0.04 3.68 3.93 2kfsA12 PRO 105 HD3 0.06 0.40 0.29 -0.04 3.65 4.36 2kfsA12 ASP 106 H 0.02 0.66 0.19 -0.55 8.40 8.72 2kfsA12 ASP 106 HA 0.03 0.22 0.58 -0.75 4.63 4.70 2kfsA12 ASP 106 HB2 0.03 0.12 0.14 -0.04 2.71 2.96 2kfsA12 ASP 106 HB3 0.01 -0.09 0.19 -0.04 2.70 2.77 2kfsA12 PRO 107 HA 0.01 0.10 0.42 -0.51 4.44 4.46 2kfsA12 PRO 107 HB2 0.01 0.02 0.00 -0.04 2.28 2.27 2kfsA12 PRO 107 HB3 0.01 0.05 0.12 -0.04 2.02 2.15 2kfsA12 PRO 107 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 2kfsA12 PRO 107 HG3 0.01 0.07 0.09 -0.04 2.03 2.15 2kfsA12 PRO 107 HD2 0.02 0.07 0.27 -0.04 3.68 3.99 2kfsA12 PRO 107 HD3 0.02 0.31 0.23 -0.04 3.65 4.17 2kfsA12 SER 108 H 0.00 0.10 -0.28 -0.55 8.46 7.74 2kfsA12 SER 108 HA -0.00 0.20 0.55 -0.75 4.49 4.48 2kfsA12 SER 108 HB2 -0.01 0.01 0.01 -0.04 3.95 3.92 2kfsA12 SER 108 HB3 -0.01 0.01 0.12 -0.04 3.93 4.01 2kfsA12 LEU 109 H 0.00 0.34 -0.48 -0.55 8.37 7.69 2kfsA12 LEU 109 HA 0.00 0.18 0.89 -0.75 4.35 4.67 2kfsA12 LEU 109 HB2 0.00 -0.02 -0.03 -0.04 1.64 1.55 2kfsA12 LEU 109 HB3 0.01 0.08 0.19 -0.04 1.64 1.87 2kfsA12 LEU 109 HG 0.00 -0.02 -0.30 -0.04 1.64 1.28 2kfsA12 LEU 109 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 2kfsA12 LEU 109 HD23 0.00 -0.00 -0.25 -0.04 0.89 0.60 2kfsA12 THR 110 H 0.00 0.30 0.12 -0.55 8.28 8.15 2kfsA12 THR 110 HA 0.01 0.25 0.86 -0.75 4.39 4.75 2kfsA12 THR 110 HB 0.00 -0.00 0.12 -0.04 4.32 4.40 2kfsA12 THR 110 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.01 2kfsA12 ILE 111 H 0.01 0.67 0.20 -0.55 8.25 8.58 2kfsA12 ILE 111 HA 0.01 0.21 0.98 -0.75 4.18 4.62 2kfsA12 ILE 111 HB 0.02 0.14 -0.01 -0.04 1.89 2.00 2kfsA12 ILE 111 HG12 0.01 -0.03 -0.18 -0.04 1.49 1.25 2kfsA12 ILE 111 HG13 0.01 -0.02 -0.21 -0.04 1.21 0.95 2kfsA12 ILE 111 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.74 2kfsA12 ILE 111 HD13 0.01 -0.00 -0.19 -0.04 0.88 0.65 2kfsA12 THR 112 H 0.01 0.16 0.16 -0.55 8.28 8.07 2kfsA12 THR 112 HA 0.02 0.41 0.95 -0.75 4.39 5.01 2kfsA12 THR 112 HB 0.01 0.38 0.00 -0.04 4.32 4.67 2kfsA12 THR 112 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.05 2kfsA12 ARG 113 H 0.02 0.44 0.17 -0.55 8.46 8.54 2kfsA12 ARG 113 HA 0.05 0.13 0.67 -0.75 4.34 4.45 2kfsA12 ARG 113 HB2 0.03 0.03 -0.02 -0.04 1.90 1.89 2kfsA12 ARG 113 HB3 0.04 -0.01 0.04 -0.04 1.80 1.83 2kfsA12 ARG 113 HG2 0.08 0.01 -0.06 -0.04 1.67 1.66 2kfsA12 ARG 113 HG3 0.05 0.01 -0.02 -0.04 1.67 1.68 2kfsA12 ARG 113 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 2kfsA12 ARG 113 HD3 0.03 0.00 -0.06 -0.04 3.22 3.15 2kfsA12 ASP 114 H 0.10 0.19 0.23 -0.55 8.40 8.37 2kfsA12 ASP 114 HA 0.11 0.07 0.35 -0.75 4.63 4.40 2kfsA12 ASP 114 HB2 0.07 0.06 -0.21 -0.04 2.71 2.59 2kfsA12 ASP 114 HB3 0.07 0.03 0.20 -0.04 2.70 2.96 2kfsA12 GLY 115 H 0.05 0.15 -0.51 -0.55 8.43 7.57 2kfsA12 GLY 115 HA2 0.01 0.03 0.24 -0.51 4.01 3.78 2kfsA12 GLY 115 HA3 -0.01 0.07 0.53 -0.51 4.01 4.09 2kfsA12 SER 116 H 0.03 0.53 -0.25 -0.55 8.46 8.21 2kfsA12 SER 116 HA 0.01 0.15 0.66 -0.75 4.49 4.55 2kfsA12 SER 116 HB2 0.02 0.07 0.07 -0.04 3.95 4.07 2kfsA12 SER 116 HB3 0.02 0.13 0.14 -0.04 3.93 4.18 2kfsA12 ARG 117 H 0.01 0.13 0.17 -0.55 8.46 8.21 2kfsA12 ARG 117 HA 0.01 0.23 0.70 -0.75 4.34 4.52 2kfsA12 ARG 117 HB2 0.00 0.02 0.12 -0.04 1.90 2.00 2kfsA12 ARG 117 HB3 0.00 0.03 0.08 -0.04 1.80 1.87 2kfsA12 ARG 117 HG2 0.01 0.00 -0.21 -0.04 1.67 1.43 2kfsA12 ARG 117 HG3 0.00 0.01 -0.00 -0.04 1.67 1.64 2kfsA12 ARG 117 HD2 0.01 0.04 0.07 -0.04 3.22 3.29 2kfsA12 ARG 117 HD3 0.01 -0.12 0.13 -0.04 3.22 3.19 2kfsA12 ASP 118 H 0.01 -0.06 -0.17 -0.55 8.40 7.63 2kfsA12 ASP 118 HA 0.01 0.07 0.47 -0.75 4.63 4.43 2kfsA12 ASP 118 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 2kfsA12 ASP 118 HB3 0.02 -0.03 0.05 -0.04 2.70 2.70 2kfsA12 ALA 119 H 0.01 0.15 0.17 -0.55 8.40 8.18 2kfsA12 ALA 119 HA 0.01 0.29 0.88 -0.75 4.34 4.77 2kfsA12 ALA 119 HB3 0.01 0.01 -0.07 -0.04 1.41 1.31 2kfsA12 VAL 120 H 0.01 0.96 0.32 -0.55 8.24 8.98 2kfsA12 VAL 120 HA 0.01 0.14 0.89 -0.75 4.13 4.42 2kfsA12 VAL 120 HB 0.01 -0.06 0.06 -0.04 2.12 2.09 2kfsA12 VAL 120 HG13 0.01 0.02 -0.19 -0.04 0.97 0.77 2kfsA12 VAL 120 HG23 0.01 -0.00 -0.14 -0.04 0.95 0.78 2kfsA12 SER 121 H 0.01 0.18 0.12 -0.55 8.46 8.22 2kfsA12 SER 121 HA 0.01 0.11 0.91 -0.75 4.49 4.77 2kfsA12 SER 121 HB2 0.01 -0.00 0.10 -0.04 3.95 4.02 2kfsA12 SER 121 HB3 0.01 0.07 0.06 -0.04 3.93 4.02 2kfsA12 ASN 122 H 0.01 0.68 0.34 -0.55 8.53 9.01 2kfsA12 ASN 122 HA 0.01 0.38 0.42 -0.75 4.76 4.82 2kfsA12 ASN 122 HB2 0.01 -0.03 -0.11 -0.04 2.88 2.71 2kfsA12 ASN 122 HB3 0.01 0.09 -0.04 -0.04 2.79 2.81 2kfsA12 ASN 122 HD21 0.02 0.01 -0.10 -0.04 7.03 6.92 2kfsA12 ASN 122 HD22 0.01 -0.01 0.07 -0.04 7.74 7.77 2kfsA12 ALA 123 H 0.01 0.20 0.02 -0.55 8.40 8.07 2kfsA12 ALA 123 HA 0.01 0.21 0.77 -0.75 4.34 4.57 2kfsA12 ALA 123 HB3 0.00 -0.02 -0.12 -0.04 1.41 1.23 2kfsA12 ARG 124 H -0.01 0.11 0.11 -0.55 8.46 8.12 2kfsA12 ARG 124 HA 0.00 0.30 0.63 -0.75 4.34 4.52 2kfsA12 ARG 124 HB2 -0.03 0.20 -0.24 -0.04 1.90 1.78 2kfsA12 ARG 124 HB3 0.01 0.05 -0.02 -0.04 1.80 1.80 2kfsA12 ARG 124 HG2 -0.07 -0.19 0.12 -0.04 1.67 1.49 2kfsA12 ARG 124 HG3 -0.25 -0.09 -0.03 -0.04 1.67 1.26 2kfsA12 ARG 124 HD2 -0.06 -0.07 -0.00 -0.04 3.22 3.05 2kfsA12 ARG 124 HD3 0.13 0.19 0.07 -0.04 3.22 3.57 2kfsA12 PRO 125 HA -0.01 -0.01 0.31 -0.51 4.44 4.22 2kfsA12 PRO 125 HB2 0.06 0.02 0.08 -0.04 2.28 2.39 2kfsA12 PRO 125 HB3 0.09 -0.05 0.07 -0.04 2.02 2.09 2kfsA12 PRO 125 HG2 0.20 0.21 0.04 -0.04 2.03 2.44 2kfsA12 PRO 125 HG3 0.07 -0.05 0.08 -0.04 2.03 2.09 2kfsA12 PRO 125 HD2 0.02 0.38 0.14 -0.04 3.68 4.18 2kfsA12 PRO 125 HD3 0.03 0.14 0.29 -0.04 3.65 4.07 2kfsA12 VAL 126 H -0.24 0.59 -0.28 -0.55 8.24 7.76 2kfsA12 VAL 126 HA -0.22 0.05 0.43 -0.75 4.13 3.63 2kfsA12 VAL 126 HB -0.57 0.00 -0.05 -0.04 2.12 1.46 2kfsA12 VAL 126 HG13 -0.08 0.02 -0.20 -0.04 0.97 0.67 2kfsA12 VAL 126 HG23 -1.12 0.09 -0.20 -0.04 0.95 -0.31 2kfsA12 ASP 127 H -0.12 0.38 -0.23 -0.55 8.40 7.88 2kfsA12 ASP 127 HA -0.04 0.10 0.32 -0.75 4.63 4.25 2kfsA12 ASP 127 HB2 -0.05 -0.01 0.13 -0.04 2.71 2.73 2kfsA12 ASP 127 HB3 -0.02 0.08 0.05 -0.04 2.70 2.76 2kfsA12 ALA 128 H -0.04 0.32 -0.43 -0.55 8.40 7.70 2kfsA12 ALA 128 HA 0.01 0.07 0.30 -0.75 4.34 3.96 2kfsA12 ALA 128 HB3 -0.01 0.08 -0.05 -0.04 1.41 1.39 2kfsA12 LEU 129 H -0.07 0.54 -0.23 -0.55 8.37 8.07 2kfsA12 LEU 129 HA -0.09 -0.18 0.36 -0.75 4.35 3.67 2kfsA12 LEU 129 HB2 -0.20 -0.07 0.03 -0.04 1.64 1.36 2kfsA12 LEU 129 HB3 -0.14 -0.03 0.05 -0.04 1.64 1.49 2kfsA12 LEU 129 HG -0.15 0.30 0.24 -0.04 1.64 1.99 2kfsA12 LEU 129 HD13 -0.25 0.03 -0.14 -0.04 0.93 0.53 2kfsA12 LEU 129 HD23 -0.36 -0.02 -0.04 -0.04 0.89 0.43 2kfsA12 HIS 130 H 0.02 0.55 -0.24 -0.55 8.41 8.19 2kfsA12 HIS 130 HA -0.11 0.11 0.35 -0.75 4.63 4.23 2kfsA12 HIS 130 HB2 -0.02 0.29 0.16 -0.04 3.26 3.65 2kfsA12 HIS 130 HB3 -0.02 0.09 0.18 -0.04 3.20 3.41 2kfsA12 HIS 130 HD2 0.03 -0.04 -0.15 -0.04 6.97 6.77 2kfsA12 HIS 130 HE1 0.07 0.03 -0.13 -0.04 7.75 7.67 2kfsA12 ALA 131 H 0.06 0.32 -0.48 -0.55 8.40 7.75 2kfsA12 ALA 131 HA 0.13 0.03 0.58 -0.75 4.34 4.33 2kfsA12 ALA 131 HB3 0.08 0.02 0.25 -0.04 1.41 1.71 2kfsA12 HIS 132 H -0.15 0.33 -0.80 -0.55 8.41 7.25 2kfsA12 HIS 132 HA -0.03 0.00 0.32 -0.75 4.63 4.16 2kfsA12 HIS 132 HB2 -0.02 0.22 0.02 -0.04 3.26 3.45 2kfsA12 HIS 132 HB3 -0.02 -0.07 0.23 -0.04 3.20 3.30 2kfsA12 HIS 132 HD2 -0.05 0.01 -0.16 -0.04 6.97 6.72 2kfsA12 HIS 132 HE1 -0.03 -0.02 0.02 -0.04 7.75 7.68 2kfsA12 GLN 133 H 0.00 0.72 -0.13 -0.55 8.47 8.52 2kfsA12 GLN 133 HA 0.02 0.19 0.68 -0.75 4.36 4.49 2kfsA12 GLN 133 HB2 0.00 -0.05 -0.03 -0.04 2.15 2.04 2kfsA12 GLN 133 HB3 0.01 -0.06 0.12 -0.04 2.02 2.04 2kfsA12 GLN 133 HG2 0.04 0.14 -0.25 -0.04 2.40 2.30 2kfsA12 GLN 133 HG3 0.02 -0.04 0.00 -0.04 2.39 2.33 2kfsA12 GLN 133 HE21 0.03 0.25 0.15 -0.04 6.97 7.35 2kfsA12 GLN 133 HE22 0.02 -0.03 0.06 -0.04 7.69 7.70 2kfsA12 ALA 134 H -0.03 0.23 -0.52 -0.55 8.40 7.54 2kfsA12 ALA 134 HA -0.06 0.07 0.17 -0.75 4.34 3.77 2kfsA12 ALA 134 HB3 -0.08 0.05 0.02 -0.04 1.41 1.36 2kfsA12 ARG 135 H -0.01 0.18 -0.36 -0.55 8.46 7.71 2kfsA12 ARG 135 HA -0.02 0.07 0.41 -0.75 4.34 4.06 2kfsA12 ARG 135 HB2 -0.01 0.03 0.05 -0.04 1.90 1.93 2kfsA12 ARG 135 HB3 -0.01 0.06 0.01 -0.04 1.80 1.82 2kfsA12 ARG 135 HG2 -0.00 -0.05 0.03 -0.04 1.67 1.60 2kfsA12 ARG 135 HG3 -0.00 0.07 0.02 -0.04 1.67 1.72 2kfsA12 ARG 135 HD2 -0.01 0.05 0.02 -0.04 3.22 3.24 2kfsA12 ARG 135 HD3 -0.01 -0.06 -0.02 -0.04 3.22 3.08 2kfsA12 GLU 136 H -0.01 0.41 -0.19 -0.55 8.60 8.26 2kfsA12 GLU 136 HA -0.02 0.08 0.34 -0.75 4.29 3.94 2kfsA12 GLU 136 HB2 -0.01 0.12 0.06 -0.04 2.09 2.23 2kfsA12 GLU 136 HB3 -0.01 0.01 0.04 -0.04 1.99 1.98 2kfsA12 GLU 136 HG2 -0.00 -0.05 0.08 -0.04 2.34 2.33 2kfsA12 GLU 136 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 2kfsA12 VAL 137 H -0.02 0.19 -0.45 -0.55 8.24 7.41 2kfsA12 VAL 137 HA 0.02 0.07 0.40 -0.75 4.13 3.87 2kfsA12 VAL 137 HB -0.02 0.19 0.14 -0.04 2.12 2.39 2kfsA12 VAL 137 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.87 2kfsA12 VAL 137 HG23 -0.03 0.00 -0.06 -0.04 0.95 0.82 2kfsA12 VAL 138 H -0.02 0.52 -0.05 -0.55 8.24 8.14 2kfsA12 VAL 138 HA -0.00 0.04 0.40 -0.75 4.13 3.81 2kfsA12 VAL 138 HB -0.02 0.12 0.14 -0.04 2.12 2.32 2kfsA12 VAL 138 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.84 2kfsA12 VAL 138 HG23 -0.01 0.07 0.02 -0.04 0.95 0.99 2kfsA12 ARG 139 H -0.04 0.48 -0.21 -0.55 8.46 8.14 2kfsA12 ARG 139 HA -0.05 0.04 0.41 -0.75 4.34 3.98 2kfsA12 ARG 139 HB2 -0.04 0.10 0.15 -0.04 1.90 2.08 2kfsA12 ARG 139 HB3 -0.04 -0.00 -0.00 -0.04 1.80 1.71 2kfsA12 ARG 139 HG2 -0.03 -0.02 0.03 -0.04 1.67 1.61 2kfsA12 ARG 139 HG3 -0.03 0.10 0.07 -0.04 1.67 1.77 2kfsA12 ARG 139 HD2 -0.02 -0.04 -0.05 -0.04 3.22 3.08 2kfsA12 ARG 139 HD3 -0.02 -0.05 -0.13 -0.04 3.22 2.97 2kfsA12 ARG 140 H -0.08 0.36 -0.36 -0.55 8.46 7.82 2kfsA12 ARG 140 HA -0.15 0.03 0.43 -0.75 4.34 3.90 2kfsA12 ARG 140 HB2 -0.05 0.16 0.21 -0.04 1.90 2.18 2kfsA12 ARG 140 HB3 -0.12 0.06 0.07 -0.04 1.80 1.77 2kfsA12 ARG 140 HG2 -0.06 -0.04 0.04 -0.04 1.67 1.57 2kfsA12 ARG 140 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 2kfsA12 ARG 140 HD2 -0.14 0.01 -0.11 -0.04 3.22 2.93 2kfsA12 ARG 140 HD3 -0.19 -0.04 0.05 -0.04 3.22 3.00 2kfsA12 ALA 141 H -0.26 0.49 -0.20 -0.55 8.40 7.87 2kfsA12 ALA 141 HA -1.33 0.01 0.39 -0.75 4.34 2.66 2kfsA12 ALA 141 HB3 -0.20 0.04 0.10 -0.04 1.41 1.31 2kfsA12 GLN 142 H -0.17 0.55 -0.14 -0.55 8.47 8.16 2kfsA12 GLN 142 HA -0.01 0.02 0.41 -0.75 4.36 4.02 2kfsA12 GLN 142 HB2 -0.06 0.16 0.15 -0.04 2.15 2.36 2kfsA12 GLN 142 HB3 0.01 -0.02 0.04 -0.04 2.02 2.02 2kfsA12 GLN 142 HG2 0.01 -0.05 0.02 -0.04 2.40 2.34 2kfsA12 GLN 142 HG3 -0.05 0.33 0.05 -0.04 2.39 2.69 2kfsA12 GLN 142 HE21 -0.02 -0.04 -0.21 -0.04 6.97 6.67 2kfsA12 GLN 142 HE22 -0.02 -0.03 -0.05 -0.04 7.69 7.54 2kfsA12 ALA 143 H -0.17 0.37 -0.32 -0.55 8.40 7.74 2kfsA12 ALA 143 HA -0.07 0.13 0.33 -0.75 4.34 3.98 2kfsA12 ALA 143 HB3 -0.12 0.03 0.10 -0.04 1.41 1.37 2kfsA12 MET 144 H -0.41 0.34 -0.30 -0.55 8.47 7.55 2kfsA12 MET 144 HA -0.24 0.04 0.52 -0.75 4.52 4.09 2kfsA12 MET 144 HB2 -0.72 -0.04 0.07 -0.04 2.15 1.43 2kfsA12 MET 144 HB3 -0.99 0.10 0.11 -0.04 2.03 1.21 2kfsA12 MET 144 HG2 -0.76 -0.08 -0.02 -0.04 2.63 1.72 2kfsA12 MET 144 HG3 -0.72 0.04 -0.16 -0.04 2.56 1.68 2kfsA12 MET 144 HE3 -0.05 -0.01 0.01 -0.04 2.10 2.00 2kfsA12 ALA 145 H -0.27 0.31 -0.32 -0.55 8.40 7.57 2kfsA12 ALA 145 HA -0.04 0.10 0.63 -0.75 4.34 4.28 2kfsA12 ALA 145 HB3 -0.16 -0.02 0.05 -0.04 1.41 1.24 2kfsA12 TYR 146 H -0.00 0.78 0.01 -0.55 8.29 8.52 2kfsA12 TYR 146 HA 0.01 0.22 0.72 -0.75 4.56 4.74 2kfsA12 TYR 146 HB2 -0.02 0.01 0.04 -0.04 3.06 3.04 2kfsA12 TYR 146 HB3 -0.01 -0.05 0.04 -0.04 2.98 2.92 2kfsA12 TYR 146 HD2 -0.00 -0.01 -0.03 -0.04 7.15 7.07 2kfsA12 TYR 146 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77