============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 21 1.000 10.267 10.046 1.724 -99.200 -91.000 TYR 25 0.840 12.882 7.387 3.705 -99.200 -91.000 PHE 26 1.000 8.784 -0.025 -2.076 -99.200 -91.000 TYR 39 0.840 -1.392 -0.137 -11.874 -99.200 -91.000 TRP 41 1.040 -1.378 -7.088 -5.489 -99.200 -91.000 TRP6 41 1.020 -2.247 -9.254 -5.140 -99.200 -91.000 TYR 49 0.840 -9.326 2.193 -8.025 -99.200 -91.000 TYR 53 0.840 -2.270 12.509 -9.835 -99.200 -91.000 TRP 54 1.040 -1.804 4.808 -7.478 -99.200 -91.000 TRP6 54 1.020 -0.332 4.514 -9.299 -99.200 -91.000 HIS 55 0.900 -2.077 12.199 -2.966 -99.200 -91.000 TYR 56 0.840 5.153 7.977 -4.653 -99.200 -91.000 TYR 57 0.840 -0.050 9.333 2.804 -99.200 -91.000 PHE 64 1.000 6.711 5.290 -0.199 -99.200 -91.000 TYR 65 0.840 -0.129 4.841 3.616 -99.200 -91.000 PHE 83 1.000 -14.801 -5.683 4.108 -99.200 -91.000 PHE 99 1.000 -3.860 -8.465 -0.695 -99.200 -91.000 TYR 121 0.840 2.095 -7.392 4.770 -99.200 -91.000 HIS 122 0.900 5.584 -8.673 10.016 -99.200 -91.000 PHE 123 1.000 9.231 -1.873 10.165 -99.200 -91.000 PHE 127 1.000 -0.702 5.230 10.374 -99.200 -91.000 HIS 131 0.900 -5.153 4.173 8.290 -99.200 -91.000 TYR 138 0.840 -9.039 -7.447 11.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmgA8 MET 1 HA -0.01 -0.03 0.16 -0.75 4.52 3.89 2kmgA8 MET 1 HB2 -0.04 0.05 -0.03 -0.04 2.15 2.09 2kmgA8 MET 1 HB3 -0.04 -0.26 0.10 -0.04 2.03 1.79 2kmgA8 MET 1 HG2 -0.11 0.00 0.01 -0.04 2.63 2.49 2kmgA8 MET 1 HG3 -0.08 0.00 0.04 -0.04 2.56 2.48 2kmgA8 MET 1 HE3 -0.17 0.00 -0.02 -0.04 2.10 1.87 2kmgA8 ASN 2 H -0.01 -0.22 0.19 -0.55 8.53 7.94 2kmgA8 ASN 2 HA 0.02 0.18 0.53 -0.75 4.76 4.73 2kmgA8 ASN 2 HB2 0.05 0.17 -0.17 -0.04 2.88 2.88 2kmgA8 ASN 2 HB3 0.03 0.05 -0.02 -0.04 2.79 2.81 2kmgA8 ASN 2 HD21 0.03 -0.03 -0.00 -0.04 7.03 6.99 2kmgA8 ASN 2 HD22 0.03 0.07 -0.05 -0.04 7.74 7.75 2kmgA8 THR 3 H -0.02 -0.16 0.17 -0.55 8.28 7.73 2kmgA8 THR 3 HA -0.02 0.01 0.33 -0.75 4.39 3.95 2kmgA8 THR 3 HB -0.01 0.23 0.11 -0.04 4.32 4.62 2kmgA8 THR 3 HG23 -0.02 -0.01 0.11 -0.04 1.22 1.26 2kmgA8 GLU 4 H 0.00 -0.01 -0.89 -0.55 8.60 7.15 2kmgA8 GLU 4 HA -0.00 0.13 0.85 -0.75 4.29 4.51 2kmgA8 GLU 4 HB2 0.01 0.00 -0.06 -0.04 2.09 2.01 2kmgA8 GLU 4 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 2kmgA8 GLU 4 HG2 0.00 0.02 -0.08 -0.04 2.34 2.24 2kmgA8 GLU 4 HG3 0.00 0.11 -0.33 -0.04 2.34 2.09 2kmgA8 GLU 5 H -0.00 0.12 0.08 -0.55 8.60 8.25 2kmgA8 GLU 5 HA -0.00 0.03 0.38 -0.75 4.29 3.94 2kmgA8 GLU 5 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 2kmgA8 GLU 5 HB3 -0.00 0.07 -0.05 -0.04 1.99 1.97 2kmgA8 GLU 5 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 2kmgA8 GLU 5 HG3 -0.02 0.04 0.00 -0.04 2.34 2.32 2kmgA8 GLN 6 H 0.02 0.14 0.18 -0.55 8.47 8.27 2kmgA8 GLN 6 HA 0.04 0.24 0.83 -0.75 4.36 4.71 2kmgA8 GLN 6 HB2 0.07 -0.07 0.07 -0.04 2.15 2.18 2kmgA8 GLN 6 HB3 0.06 0.10 0.04 -0.04 2.02 2.19 2kmgA8 GLN 6 HG2 0.07 0.06 0.07 -0.04 2.40 2.56 2kmgA8 GLN 6 HG3 0.12 0.03 0.07 -0.04 2.39 2.57 2kmgA8 GLN 6 HE21 0.16 0.13 0.03 -0.04 6.97 7.25 2kmgA8 GLN 6 HE22 0.11 0.05 -0.01 -0.04 7.69 7.80 2kmgA8 PRO 7 HA 0.04 0.11 0.38 -0.51 4.44 4.46 2kmgA8 PRO 7 HB2 0.02 -0.00 -0.01 -0.04 2.28 2.25 2kmgA8 PRO 7 HB3 0.02 0.02 0.10 -0.04 2.02 2.13 2kmgA8 PRO 7 HG2 0.02 0.03 0.04 -0.04 2.03 2.08 2kmgA8 PRO 7 HG3 0.02 0.07 0.04 -0.04 2.03 2.11 2kmgA8 PRO 7 HD2 0.03 0.07 0.14 -0.04 3.68 3.88 2kmgA8 PRO 7 HD3 0.03 0.28 0.27 -0.04 3.65 4.19 2kmgA8 VAL 8 H 0.07 -0.02 -0.89 -0.55 8.24 6.85 2kmgA8 VAL 8 HA 0.02 0.01 0.51 -0.75 4.13 3.91 2kmgA8 VAL 8 HB 0.11 0.08 0.02 -0.04 2.12 2.29 2kmgA8 VAL 8 HG13 -0.02 -0.04 -0.11 -0.04 0.97 0.76 2kmgA8 VAL 8 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 2kmgA8 THR 9 H -0.03 0.16 0.28 -0.55 8.28 8.14 2kmgA8 THR 9 HA -0.27 0.12 0.79 -0.75 4.39 4.28 2kmgA8 THR 9 HB 0.06 0.05 0.05 -0.04 4.32 4.44 2kmgA8 THR 9 HG23 0.20 0.02 -0.27 -0.04 1.22 1.13 2kmgA8 ALA 10 H -0.97 0.13 0.09 -0.55 8.40 7.11 2kmgA8 ALA 10 HA -0.11 0.17 0.39 -0.75 4.34 4.03 2kmgA8 ALA 10 HB3 -0.11 -0.02 -0.06 -0.04 1.41 1.17 2kmgA8 SER 11 H 0.10 0.03 0.12 -0.55 8.46 8.16 2kmgA8 SER 11 HA 0.09 0.12 0.57 -0.75 4.49 4.51 2kmgA8 SER 11 HB2 -0.01 0.18 -0.16 -0.04 3.95 3.92 2kmgA8 SER 11 HB3 -0.05 -0.01 -0.03 -0.04 3.93 3.80 2kmgA8 LEU 12 H -0.06 0.17 0.12 -0.55 8.37 8.06 2kmgA8 LEU 12 HA -0.66 0.20 0.76 -0.75 4.35 3.90 2kmgA8 LEU 12 HB2 -0.21 -0.02 0.07 -0.04 1.64 1.44 2kmgA8 LEU 12 HB3 -0.17 -0.02 0.13 -0.04 1.64 1.54 2kmgA8 LEU 12 HG -0.25 0.11 -0.17 -0.04 1.64 1.29 2kmgA8 LEU 12 HD13 -0.62 0.03 0.01 -0.04 0.93 0.31 2kmgA8 LEU 12 HD23 -0.22 -0.02 -0.02 -0.04 0.89 0.59 2kmgA8 VAL 13 H -0.39 0.53 0.31 -0.55 8.24 8.14 2kmgA8 VAL 13 HA -0.28 0.05 0.52 -0.75 4.13 3.67 2kmgA8 VAL 13 HB -0.22 0.01 0.03 -0.04 2.12 1.91 2kmgA8 VAL 13 HG13 -0.33 0.00 -0.14 -0.04 0.97 0.46 2kmgA8 VAL 13 HG23 -0.84 0.04 -0.15 -0.04 0.95 -0.03 2kmgA8 ALA 14 H -0.11 0.12 0.13 -0.55 8.40 8.00 2kmgA8 ALA 14 HA -0.08 0.14 0.40 -0.75 4.34 4.04 2kmgA8 ALA 14 HB3 -0.03 0.01 0.12 -0.04 1.41 1.48 2kmgA8 GLU 15 H -0.06 0.21 0.21 -0.55 8.60 8.41 2kmgA8 GLU 15 HA -0.09 0.17 0.50 -0.75 4.29 4.12 2kmgA8 GLU 15 HB2 -0.10 0.06 0.08 -0.04 2.09 2.09 2kmgA8 GLU 15 HB3 -0.10 0.07 0.15 -0.04 1.99 2.06 2kmgA8 GLU 15 HG2 -0.06 -0.06 0.16 -0.04 2.34 2.34 2kmgA8 GLU 15 HG3 -0.05 0.02 -0.04 -0.04 2.34 2.23 2kmgA8 ALA 16 H -0.02 0.08 -0.10 -0.55 8.40 7.81 2kmgA8 ALA 16 HA 0.01 0.23 0.66 -0.75 4.34 4.48 2kmgA8 ALA 16 HB3 0.00 0.03 0.06 -0.04 1.41 1.47 2kmgA8 GLN 17 H 0.02 0.09 -0.55 -0.55 8.47 7.48 2kmgA8 GLN 17 HA 0.09 0.27 0.87 -0.75 4.36 4.84 2kmgA8 GLN 17 HB2 0.04 -0.05 0.03 -0.04 2.15 2.13 2kmgA8 GLN 17 HB3 0.14 0.05 0.06 -0.04 2.02 2.24 2kmgA8 GLN 17 HG2 0.03 -0.12 -0.22 -0.04 2.40 2.05 2kmgA8 GLN 17 HG3 0.05 0.04 -0.02 -0.04 2.39 2.42 2kmgA8 GLN 17 HE21 0.05 0.08 -0.40 -0.04 6.97 6.65 2kmgA8 GLN 17 HE22 0.05 0.03 -0.02 -0.04 7.69 7.71 2kmgA8 ARG 18 H 0.06 0.30 -0.14 -0.55 8.46 8.12 2kmgA8 ARG 18 HA 0.28 0.04 0.48 -0.75 4.34 4.39 2kmgA8 ARG 18 HB2 0.41 -0.04 0.09 -0.04 1.90 2.32 2kmgA8 ARG 18 HB3 0.03 0.17 0.00 -0.04 1.80 1.97 2kmgA8 ARG 18 HG2 -0.00 0.02 0.18 -0.04 1.67 1.83 2kmgA8 ARG 18 HG3 0.05 0.01 -0.16 -0.04 1.67 1.52 2kmgA8 ARG 18 HD2 -0.16 0.05 -0.02 -0.04 3.22 3.04 2kmgA8 ARG 18 HD3 -0.18 0.01 0.07 -0.04 3.22 3.07 2kmgA8 LEU 19 H 0.13 0.11 -0.51 -0.55 8.37 7.55 2kmgA8 LEU 19 HA 0.21 0.14 0.45 -0.75 4.35 4.39 2kmgA8 LEU 19 HB2 0.09 0.04 0.01 -0.04 1.64 1.73 2kmgA8 LEU 19 HB3 0.08 0.05 0.04 -0.04 1.64 1.77 2kmgA8 LEU 19 HG 0.08 -0.17 -0.31 -0.04 1.64 1.20 2kmgA8 LEU 19 HD13 0.07 0.03 -0.21 -0.04 0.93 0.78 2kmgA8 LEU 19 HD23 0.04 0.04 0.04 -0.04 0.89 0.96 2kmgA8 ASP 20 H 0.16 0.12 -0.44 -0.55 8.40 7.69 2kmgA8 ASP 20 HA 0.08 0.23 0.82 -0.75 4.63 5.00 2kmgA8 ASP 20 HB2 0.08 -0.00 -0.05 -0.04 2.71 2.70 2kmgA8 ASP 20 HB3 0.10 0.06 -0.03 -0.04 2.70 2.79 2kmgA8 PHE 21 H 0.28 0.15 -0.12 -0.55 8.34 8.09 2kmgA8 PHE 21 HA 0.13 0.09 0.43 -0.75 4.62 4.51 2kmgA8 PHE 21 HB2 0.10 0.23 0.10 -0.04 3.15 3.54 2kmgA8 PHE 21 HB3 0.13 0.02 0.02 -0.04 3.06 3.18 2kmgA8 PHE 21 HD2 0.06 0.01 -0.14 -0.04 7.28 7.17 2kmgA8 PHE 21 HE2 -0.17 0.01 -0.06 -0.04 7.38 7.12 2kmgA8 PHE 21 HZ -0.62 0.03 -0.05 -0.04 7.32 6.64 2kmgA8 LEU 22 H 0.12 0.26 -0.34 -0.55 8.37 7.87 2kmgA8 LEU 22 HA -0.48 0.07 0.42 -0.75 4.35 3.61 2kmgA8 LEU 22 HB2 -0.30 0.11 0.10 -0.04 1.64 1.51 2kmgA8 LEU 22 HB3 -0.04 0.10 0.03 -0.04 1.64 1.69 2kmgA8 LEU 22 HG -0.11 -0.10 -0.09 -0.04 1.64 1.30 2kmgA8 LEU 22 HD13 -0.71 -0.02 0.00 -0.04 0.93 0.16 2kmgA8 LEU 22 HD23 -0.19 0.04 0.06 -0.04 0.89 0.76 2kmgA8 PRO 23 HA 0.00 0.17 -0.32 -0.51 4.44 3.78 2kmgA8 PRO 23 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 2kmgA8 PRO 23 HB3 0.02 0.04 0.09 -0.04 2.02 2.12 2kmgA8 PRO 23 HG2 0.03 0.21 0.03 -0.04 2.03 2.25 2kmgA8 PRO 23 HG3 0.04 0.13 0.12 -0.04 2.03 2.28 2kmgA8 PRO 23 HD2 0.05 -0.23 -0.69 -0.04 3.68 2.77 2kmgA8 PRO 23 HD3 0.04 0.19 -0.00 -0.04 3.65 3.83 2kmgA8 THR 24 H -0.04 0.13 -0.92 -0.55 8.28 6.90 2kmgA8 THR 24 HA -0.10 0.11 0.62 -0.75 4.39 4.27 2kmgA8 THR 24 HB -0.09 -0.00 0.16 -0.04 4.32 4.35 2kmgA8 THR 24 HG23 -0.25 -0.02 -0.15 -0.04 1.22 0.76 2kmgA8 TYR 25 H -0.05 0.39 0.02 -0.55 8.29 8.10 2kmgA8 TYR 25 HA -0.13 0.19 0.84 -0.75 4.56 4.70 2kmgA8 TYR 25 HB2 -0.32 0.08 0.13 -0.04 3.06 2.91 2kmgA8 TYR 25 HB3 -0.02 0.09 0.00 -0.04 2.98 3.00 2kmgA8 TYR 25 HD2 -0.47 0.05 -0.00 -0.04 7.15 6.68 2kmgA8 TYR 25 HE2 -0.28 -0.02 -0.04 -0.04 6.85 6.47 2kmgA8 PHE 26 H -0.01 0.33 0.14 -0.55 8.34 8.24 2kmgA8 PHE 26 HA -0.06 0.23 0.84 -0.75 4.62 4.88 2kmgA8 PHE 26 HB2 -0.48 -0.05 0.10 -0.04 3.15 2.68 2kmgA8 PHE 26 HB3 -0.18 -0.05 -0.02 -0.04 3.06 2.76 2kmgA8 PHE 26 HD2 -0.01 0.01 -0.17 -0.04 7.28 7.07 2kmgA8 PHE 26 HE2 0.11 0.01 -0.02 -0.04 7.38 7.43 2kmgA8 PHE 26 HZ 0.10 0.01 -0.04 -0.04 7.32 7.34 2kmgA8 GLY 27 H 0.01 0.23 -0.01 -0.55 8.43 8.11 2kmgA8 GLY 27 HA2 -0.05 0.23 0.30 -0.51 4.01 3.98 2kmgA8 GLY 27 HA3 -0.07 0.10 0.83 -0.51 4.01 4.36 2kmgA8 PRO 28 HA 0.01 0.04 0.49 -0.51 4.44 4.47 2kmgA8 PRO 28 HB2 0.00 0.03 0.03 -0.04 2.28 2.30 2kmgA8 PRO 28 HB3 -0.00 0.07 0.16 -0.04 2.02 2.20 2kmgA8 PRO 28 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 2kmgA8 PRO 28 HG3 -0.02 0.09 0.11 -0.04 2.03 2.17 2kmgA8 PRO 28 HD2 -0.04 0.07 0.26 -0.04 3.68 3.93 2kmgA8 PRO 28 HD3 -0.04 0.47 0.28 -0.04 3.65 4.32 2kmgA8 ARG 29 H -0.00 0.08 -0.32 -0.55 8.46 7.66 2kmgA8 ARG 29 HA 0.03 0.23 0.84 -0.75 4.34 4.68 2kmgA8 ARG 29 HB2 0.00 0.03 0.00 -0.04 1.90 1.89 2kmgA8 ARG 29 HB3 -0.00 0.02 0.02 -0.04 1.80 1.79 2kmgA8 ARG 29 HG2 0.02 -0.01 0.10 -0.04 1.67 1.74 2kmgA8 ARG 29 HG3 0.01 0.02 0.00 -0.04 1.67 1.67 2kmgA8 ARG 29 HD2 0.00 0.03 -0.10 -0.04 3.22 3.12 2kmgA8 ARG 29 HD3 0.02 -0.02 -0.53 -0.04 3.22 2.65 2kmgA8 LEU 30 H 0.02 0.05 -0.20 -0.55 8.37 7.69 2kmgA8 LEU 30 HA 0.08 0.09 0.44 -0.75 4.35 4.21 2kmgA8 LEU 30 HB2 -0.01 0.10 -0.20 -0.04 1.64 1.48 2kmgA8 LEU 30 HB3 0.12 -0.01 -0.14 -0.04 1.64 1.56 2kmgA8 LEU 30 HG -0.07 -0.01 -0.03 -0.04 1.64 1.48 2kmgA8 LEU 30 HD13 -0.07 -0.04 -0.00 -0.04 0.93 0.78 2kmgA8 LEU 30 HD23 -0.48 0.16 0.06 -0.04 0.89 0.58 2kmgA8 MET 31 H 0.10 0.54 -0.23 -0.55 8.47 8.34 2kmgA8 MET 31 HA 0.08 0.02 0.20 -0.75 4.52 4.07 2kmgA8 MET 31 HB2 0.07 0.02 -0.10 -0.04 2.15 2.10 2kmgA8 MET 31 HB3 0.04 -0.04 -0.10 -0.04 2.03 1.88 2kmgA8 MET 31 HG2 0.05 0.07 -0.12 -0.04 2.63 2.59 2kmgA8 MET 31 HG3 0.07 -0.18 -0.28 -0.04 2.56 2.13 2kmgA8 MET 31 HE3 0.08 -0.03 -0.07 -0.04 2.10 2.04 2kmgA8 MET 32 H 0.10 0.17 -0.61 -0.55 8.47 7.58 2kmgA8 MET 32 HA 0.12 0.14 0.85 -0.75 4.52 4.88 2kmgA8 MET 32 HB2 0.09 0.01 0.02 -0.04 2.15 2.23 2kmgA8 MET 32 HB3 0.09 0.02 -0.00 -0.04 2.03 2.09 2kmgA8 MET 32 HG2 0.08 -0.00 0.03 -0.04 2.63 2.69 2kmgA8 MET 32 HG3 0.06 0.01 -0.01 -0.04 2.56 2.58 2kmgA8 MET 32 HE3 0.04 -0.00 0.10 -0.04 2.10 2.20 2kmgA8 ARG 33 H 0.10 0.20 0.05 -0.55 8.46 8.26 2kmgA8 ARG 33 HA 0.10 0.08 0.47 -0.75 4.34 4.23 2kmgA8 ARG 33 HB2 0.08 0.02 0.14 -0.04 1.90 2.09 2kmgA8 ARG 33 HB3 0.07 0.02 0.14 -0.04 1.80 2.00 2kmgA8 ARG 33 HG2 0.09 -0.07 0.20 -0.04 1.67 1.85 2kmgA8 ARG 33 HG3 0.11 0.03 -0.26 -0.04 1.67 1.51 2kmgA8 ARG 33 HD2 0.04 0.02 -0.07 -0.04 3.22 3.17 2kmgA8 ARG 33 HD3 0.02 -0.03 -0.09 -0.04 3.22 3.08 2kmgA8 GLY 34 H 0.18 0.45 -0.47 -0.55 8.43 8.04 2kmgA8 GLY 34 HA2 0.25 0.21 0.83 -0.51 4.01 4.79 2kmgA8 GLY 34 HA3 0.44 0.08 0.17 -0.51 4.01 4.20 2kmgA8 GLU 35 H 0.10 0.30 -0.13 -0.55 8.60 8.33 2kmgA8 GLU 35 HA 0.00 0.04 0.44 -0.75 4.29 4.01 2kmgA8 GLU 35 HB2 0.29 -0.06 0.11 -0.04 2.09 2.38 2kmgA8 GLU 35 HB3 0.15 0.17 0.24 -0.04 1.99 2.51 2kmgA8 GLU 35 HG2 0.14 -0.01 0.41 -0.04 2.34 2.83 2kmgA8 GLU 35 HG3 0.15 -0.01 -0.08 -0.04 2.34 2.36 2kmgA8 ALA 36 H 0.10 0.45 -0.24 -0.55 8.40 8.16 2kmgA8 ALA 36 HA 0.22 0.05 0.47 -0.75 4.34 4.33 2kmgA8 ALA 36 HB3 0.16 0.03 0.06 -0.04 1.41 1.61 2kmgA8 LEU 37 H 0.10 0.16 -0.76 -0.55 8.37 7.32 2kmgA8 LEU 37 HA 0.09 0.10 0.57 -0.75 4.35 4.35 2kmgA8 LEU 37 HB2 0.16 0.08 0.23 -0.04 1.64 2.07 2kmgA8 LEU 37 HB3 0.22 -0.05 0.04 -0.04 1.64 1.82 2kmgA8 LEU 37 HG 0.12 -0.02 0.04 -0.04 1.64 1.74 2kmgA8 LEU 37 HD13 0.16 0.08 0.12 -0.04 0.93 1.26 2kmgA8 LEU 37 HD23 0.27 -0.02 0.07 -0.04 0.89 1.17 2kmgA8 VAL 38 H 0.02 0.43 -0.07 -0.55 8.24 8.07 2kmgA8 VAL 38 HA 0.11 0.32 0.44 -0.75 4.13 4.24 2kmgA8 VAL 38 HB -0.02 -0.07 -0.18 -0.04 2.12 1.81 2kmgA8 VAL 38 HG13 0.02 0.10 0.09 -0.04 0.97 1.14 2kmgA8 VAL 38 HG23 -0.29 0.06 -0.03 -0.04 0.95 0.64 2kmgA8 TYR 39 H -0.20 0.36 -0.22 -0.55 8.29 7.69 2kmgA8 TYR 39 HA -0.37 0.02 0.50 -0.75 4.56 3.96 2kmgA8 TYR 39 HB2 -0.66 -0.07 0.07 -0.04 3.06 2.35 2kmgA8 TYR 39 HB3 -1.28 0.17 0.13 -0.04 2.98 1.95 2kmgA8 TYR 39 HD2 -0.02 -0.05 0.05 -0.04 7.15 7.08 2kmgA8 TYR 39 HE2 0.05 0.03 0.01 -0.04 6.85 6.90 2kmgA8 ALA 40 H -0.30 0.21 -0.52 -0.55 8.40 7.24 2kmgA8 ALA 40 HA -0.90 0.03 0.35 -0.75 4.34 3.07 2kmgA8 ALA 40 HB3 -0.35 0.11 0.13 -0.04 1.41 1.26 2kmgA8 TRP 41 H 0.05 0.30 -0.41 -0.55 7.97 7.36 2kmgA8 TRP 41 HA -0.22 0.12 0.53 -0.75 4.62 4.30 2kmgA8 TRP 41 HB2 -0.11 0.17 0.13 -0.04 3.23 3.38 2kmgA8 TRP 41 HB3 -0.28 -0.04 -0.01 -0.04 3.23 2.87 2kmgA8 TRP 41 HD1 -0.03 0.49 0.09 -0.04 7.22 7.73 2kmgA8 TRP 41 HE1 0.05 -0.04 -0.08 -0.04 10.20 10.09 2kmgA8 TRP 41 HE3 -0.50 -0.05 -0.02 -0.04 7.59 6.98 2kmgA8 TRP 41 HZ2 0.09 -0.02 -0.02 -0.04 7.44 7.44 2kmgA8 TRP 41 HZ3 -0.16 0.01 -0.04 -0.04 7.13 6.90 2kmgA8 TRP 41 HH2 0.09 0.01 -0.02 -0.04 7.19 7.22 2kmgA8 MET 42 H -0.07 0.24 -0.26 -0.55 8.47 7.83 2kmgA8 MET 42 HA -0.14 0.03 0.37 -0.75 4.52 4.02 2kmgA8 MET 42 HB2 -0.09 0.03 0.09 -0.04 2.15 2.14 2kmgA8 MET 42 HB3 -0.16 0.06 0.19 -0.04 2.03 2.08 2kmgA8 MET 42 HG2 -0.08 -0.08 -0.11 -0.04 2.63 2.32 2kmgA8 MET 42 HG3 -1.02 0.04 -0.36 -0.04 2.56 1.18 2kmgA8 MET 42 HE3 0.05 -0.01 -0.18 -0.04 2.10 1.92 2kmgA8 ARG 43 H -0.25 0.66 -0.06 -0.55 8.46 8.26 2kmgA8 ARG 43 HA -0.20 -0.01 0.33 -0.75 4.34 3.71 2kmgA8 ARG 43 HB2 0.02 0.05 0.08 -0.04 1.90 2.02 2kmgA8 ARG 43 HB3 0.07 -0.05 0.06 -0.04 1.80 1.83 2kmgA8 ARG 43 HG2 -0.38 -0.09 -0.02 -0.04 1.67 1.13 2kmgA8 ARG 43 HG3 -0.35 0.08 0.01 -0.04 1.67 1.37 2kmgA8 ARG 43 HD2 -0.26 0.03 -0.03 -0.04 3.22 2.92 2kmgA8 ARG 43 HD3 -0.16 0.05 -0.58 -0.04 3.22 2.49 2kmgA8 ARG 44 H -0.18 0.13 -0.93 -0.55 8.46 6.93 2kmgA8 ARG 44 HA -0.10 0.11 0.54 -0.75 4.34 4.13 2kmgA8 ARG 44 HB2 -0.16 0.16 0.08 -0.04 1.90 1.93 2kmgA8 ARG 44 HB3 -0.14 -0.08 0.04 -0.04 1.80 1.57 2kmgA8 ARG 44 HG2 -0.20 -0.07 -0.01 -0.04 1.67 1.35 2kmgA8 ARG 44 HG3 -0.29 0.30 0.07 -0.04 1.67 1.71 2kmgA8 ARG 44 HD2 -0.42 -0.04 -0.01 -0.04 3.22 2.70 2kmgA8 ARG 44 HD3 -0.57 -0.02 0.00 -0.04 3.22 2.59 2kmgA8 LEU 45 H -0.12 0.38 -0.22 -0.55 8.37 7.86 2kmgA8 LEU 45 HA -0.04 0.07 0.41 -0.75 4.35 4.04 2kmgA8 LEU 45 HB2 -0.08 0.04 -0.01 -0.04 1.64 1.55 2kmgA8 LEU 45 HB3 -0.02 -0.14 -0.21 -0.04 1.64 1.22 2kmgA8 LEU 45 HG -0.09 0.35 0.24 -0.04 1.64 2.10 2kmgA8 LEU 45 HD13 -0.04 -0.04 -0.11 -0.04 0.93 0.70 2kmgA8 LEU 45 HD23 -0.08 -0.05 -0.07 -0.04 0.89 0.65 2kmgA8 CYS 46 H -0.03 0.33 -0.40 -0.55 8.50 7.85 2kmgA8 CYS 46 HA 0.05 0.08 0.90 -0.75 4.58 4.85 2kmgA8 CYS 46 HB2 0.20 0.07 -0.08 -0.04 2.97 3.12 2kmgA8 CYS 46 HB3 0.40 -0.01 -0.09 -0.04 2.97 3.23 2kmgA8 GLU 47 H 0.04 0.13 0.11 -0.55 8.60 8.33 2kmgA8 GLU 47 HA 0.03 0.23 0.54 -0.75 4.29 4.33 2kmgA8 GLU 47 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 2kmgA8 GLU 47 HB3 0.01 0.05 0.08 -0.04 1.99 2.09 2kmgA8 GLU 47 HG2 0.02 -0.05 0.10 -0.04 2.34 2.37 2kmgA8 GLU 47 HG3 0.02 0.01 -0.14 -0.04 2.34 2.19 2kmgA8 ARG 48 H 0.07 0.04 -0.21 -0.55 8.46 7.80 2kmgA8 ARG 48 HA 0.04 0.24 0.78 -0.75 4.34 4.64 2kmgA8 ARG 48 HB2 0.02 -0.02 0.12 -0.04 1.90 1.99 2kmgA8 ARG 48 HB3 0.00 -0.00 0.16 -0.04 1.80 1.92 2kmgA8 ARG 48 HG2 0.01 0.08 -0.07 -0.04 1.67 1.64 2kmgA8 ARG 48 HG3 0.02 -0.07 -0.13 -0.04 1.67 1.44 2kmgA8 ARG 48 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 2kmgA8 ARG 48 HD3 0.01 -0.02 0.02 -0.04 3.22 3.18 2kmgA8 TYR 49 H 0.15 0.42 -0.61 -0.55 8.29 7.71 2kmgA8 TYR 49 HA 0.04 0.08 0.85 -0.75 4.56 4.78 2kmgA8 TYR 49 HB2 0.04 -0.04 -0.12 -0.04 3.06 2.89 2kmgA8 TYR 49 HB3 0.06 0.12 0.12 -0.04 2.98 3.24 2kmgA8 TYR 49 HD2 0.10 0.03 -0.35 -0.04 7.15 6.88 2kmgA8 TYR 49 HE2 0.16 -0.06 -0.24 -0.04 6.85 6.67 2kmgA8 ASN 50 H -0.04 0.16 0.01 -0.55 8.53 8.11 2kmgA8 ASN 50 HA 0.10 0.14 0.50 -0.75 4.76 4.75 2kmgA8 ASN 50 HB2 -0.03 -0.04 0.13 -0.04 2.88 2.90 2kmgA8 ASN 50 HB3 0.01 0.00 -0.01 -0.04 2.79 2.76 2kmgA8 ASN 50 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 2kmgA8 ASN 50 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.66 2kmgA8 GLY 51 H -0.01 0.16 0.09 -0.55 8.43 8.11 2kmgA8 GLY 51 HA2 0.45 0.08 0.21 -0.51 4.01 4.24 2kmgA8 GLY 51 HA3 0.10 0.12 0.45 -0.51 4.01 4.16 2kmgA8 ALA 52 H -0.12 0.32 0.18 -0.55 8.40 8.23 2kmgA8 ALA 52 HA -0.26 0.14 0.41 -0.75 4.34 3.87 2kmgA8 ALA 52 HB3 0.09 0.03 -0.07 -0.04 1.41 1.42 2kmgA8 TYR 53 H -0.17 0.18 0.18 -0.55 8.29 7.93 2kmgA8 TYR 53 HA -0.73 0.19 0.75 -0.75 4.56 4.02 2kmgA8 TYR 53 HB2 -0.34 -0.02 0.24 -0.04 3.06 2.91 2kmgA8 TYR 53 HB3 -0.70 0.03 0.06 -0.04 2.98 2.33 2kmgA8 TYR 53 HD2 -0.31 0.01 0.02 -0.04 7.15 6.83 2kmgA8 TYR 53 HE2 -0.18 0.02 -0.02 -0.04 6.85 6.63 2kmgA8 TRP 54 H -0.99 0.31 0.02 -0.55 7.97 6.76 2kmgA8 TRP 54 HA 0.07 0.13 -0.22 -0.75 4.62 3.85 2kmgA8 TRP 54 HB2 0.12 0.01 0.10 -0.04 3.23 3.42 2kmgA8 TRP 54 HB3 0.13 0.01 -0.22 -0.04 3.23 3.11 2kmgA8 TRP 54 HD1 0.14 -0.08 -0.23 -0.04 7.22 7.01 2kmgA8 TRP 54 HE1 0.17 -0.05 -0.04 -0.04 10.20 10.24 2kmgA8 TRP 54 HE3 0.13 -0.03 0.03 -0.04 7.59 7.67 2kmgA8 TRP 54 HZ2 -0.20 0.02 0.05 -0.04 7.44 7.26 2kmgA8 TRP 54 HZ3 -0.01 -0.02 -0.02 -0.04 7.13 7.04 2kmgA8 TRP 54 HH2 -0.39 0.02 -0.00 -0.04 7.19 6.77 2kmgA8 HIS 55 H 0.02 0.65 0.34 -0.55 8.41 8.87 2kmgA8 HIS 55 HA -0.24 -0.07 0.33 -0.75 4.63 3.90 2kmgA8 HIS 55 HB2 -0.01 0.01 0.12 -0.04 3.26 3.35 2kmgA8 HIS 55 HB3 -0.36 -0.00 0.02 -0.04 3.20 2.81 2kmgA8 HIS 55 HD2 0.09 0.16 -0.00 -0.04 6.97 7.18 2kmgA8 HIS 55 HE1 -0.14 -0.04 0.02 -0.04 7.75 7.55 2kmgA8 TYR 56 H -0.24 0.07 0.21 -0.55 8.29 7.77 2kmgA8 TYR 56 HA -0.32 0.15 0.64 -0.75 4.56 4.28 2kmgA8 TYR 56 HB2 -0.01 -0.08 0.16 -0.04 3.06 3.08 2kmgA8 TYR 56 HB3 0.37 0.02 -0.01 -0.04 2.98 3.33 2kmgA8 TYR 56 HD2 0.15 -0.01 -0.03 -0.04 7.15 7.22 2kmgA8 TYR 56 HE2 0.23 0.01 -0.02 -0.04 6.85 7.03 2kmgA8 TYR 57 H -0.74 0.37 0.27 -0.55 8.29 7.64 2kmgA8 TYR 57 HA -0.29 0.38 1.17 -0.75 4.56 5.07 2kmgA8 TYR 57 HB2 -1.02 0.24 0.18 -0.04 3.06 2.42 2kmgA8 TYR 57 HB3 -0.27 -0.20 -0.03 -0.04 2.98 2.44 2kmgA8 TYR 57 HD2 -0.42 0.06 -0.22 -0.04 7.15 6.52 2kmgA8 TYR 57 HE2 -0.04 0.00 -0.14 -0.04 6.85 6.63 2kmgA8 ALA 58 H -0.12 0.66 0.30 -0.55 8.40 8.70 2kmgA8 ALA 58 HA 0.14 0.15 0.87 -0.75 4.34 4.74 2kmgA8 ALA 58 HB3 -0.22 0.02 0.01 -0.04 1.41 1.19 2kmgA8 LEU 59 H 0.13 0.13 0.11 -0.55 8.37 8.20 2kmgA8 LEU 59 HA -0.06 0.26 0.50 -0.75 4.35 4.30 2kmgA8 LEU 59 HB2 0.13 -0.31 0.06 -0.04 1.64 1.48 2kmgA8 LEU 59 HB3 0.02 -0.08 -0.08 -0.04 1.64 1.46 2kmgA8 LEU 59 HG 0.03 -0.03 -0.18 -0.04 1.64 1.43 2kmgA8 LEU 59 HD13 0.11 0.03 -0.18 -0.04 0.93 0.85 2kmgA8 LEU 59 HD23 -0.41 0.04 -0.27 -0.04 0.89 0.22 2kmgA8 SER 60 H -0.05 0.19 0.08 -0.55 8.46 8.14 2kmgA8 SER 60 HA 0.02 0.17 0.41 -0.75 4.49 4.33 2kmgA8 SER 60 HB2 -0.02 -0.12 0.14 -0.04 3.95 3.90 2kmgA8 SER 60 HB3 -0.01 0.09 0.07 -0.04 3.93 4.03 2kmgA8 ASP 61 H -0.06 -0.03 -0.29 -0.55 8.40 7.47 2kmgA8 ASP 61 HA -0.28 0.25 0.58 -0.75 4.63 4.42 2kmgA8 ASP 61 HB2 -0.23 -0.12 -0.01 -0.04 2.71 2.30 2kmgA8 ASP 61 HB3 -1.70 0.11 0.10 -0.04 2.70 1.17 2kmgA8 GLY 62 H 0.06 0.33 -0.73 -0.55 8.43 7.56 2kmgA8 GLY 62 HA2 0.31 0.05 0.24 -0.51 4.01 4.10 2kmgA8 GLY 62 HA3 0.22 0.16 0.37 -0.51 4.01 4.26 2kmgA8 GLY 63 H 0.18 -0.15 -0.64 -0.55 8.43 7.28 2kmgA8 GLY 63 HA2 0.42 0.12 0.38 -0.51 4.01 4.42 2kmgA8 GLY 63 HA3 0.35 -0.06 0.22 -0.51 4.01 4.00 2kmgA8 PHE 64 H 0.28 -0.21 -0.17 -0.55 8.34 7.68 2kmgA8 PHE 64 HA 0.15 0.07 0.46 -0.75 4.62 4.55 2kmgA8 PHE 64 HB2 0.21 -0.06 -0.13 -0.04 3.15 3.13 2kmgA8 PHE 64 HB3 0.25 0.33 -0.04 -0.04 3.06 3.55 2kmgA8 PHE 64 HD2 0.03 0.02 -0.16 -0.04 7.28 7.12 2kmgA8 PHE 64 HE2 -0.18 -0.06 -0.17 -0.04 7.38 6.94 2kmgA8 PHE 64 HZ -0.89 -0.01 -0.06 -0.04 7.32 6.31 2kmgA8 TYR 65 H -0.30 0.19 0.17 -0.55 8.29 7.80 2kmgA8 TYR 65 HA -0.09 0.24 0.84 -0.75 4.56 4.80 2kmgA8 TYR 65 HB2 -0.04 0.07 -0.00 -0.04 3.06 3.05 2kmgA8 TYR 65 HB3 -0.04 -0.07 -0.25 -0.04 2.98 2.59 2kmgA8 TYR 65 HD2 -0.08 0.06 -0.28 -0.04 7.15 6.80 2kmgA8 TYR 65 HE2 -0.28 -0.03 -0.21 -0.04 6.85 6.30 2kmgA8 MET 66 H 0.05 0.17 0.13 -0.55 8.47 8.28 2kmgA8 MET 66 HA -0.05 0.34 0.84 -0.75 4.52 4.90 2kmgA8 MET 66 HB2 0.09 -0.04 0.07 -0.04 2.15 2.23 2kmgA8 MET 66 HB3 0.31 0.02 -0.11 -0.04 2.03 2.20 2kmgA8 MET 66 HG2 0.45 0.07 -0.13 -0.04 2.63 2.98 2kmgA8 MET 66 HG3 0.02 -0.07 -0.22 -0.04 2.56 2.25 2kmgA8 MET 66 HE3 0.38 0.01 0.03 -0.04 2.10 2.49 2kmgA8 ALA 67 H 0.21 0.56 0.03 -0.55 8.40 8.65 2kmgA8 ALA 67 HA 0.28 0.17 0.97 -0.75 4.34 5.01 2kmgA8 ALA 67 HB3 0.35 0.01 -0.00 -0.04 1.41 1.73 2kmgA8 PRO 68 HA 0.38 -0.02 -0.13 -0.51 4.44 4.17 2kmgA8 PRO 68 HB2 0.35 -0.03 -0.15 -0.04 2.28 2.41 2kmgA8 PRO 68 HB3 0.51 -0.01 -0.13 -0.04 2.02 2.35 2kmgA8 PRO 68 HG2 0.33 0.05 -0.04 -0.04 2.03 2.34 2kmgA8 PRO 68 HG3 0.51 0.05 -0.07 -0.04 2.03 2.48 2kmgA8 PRO 68 HD2 0.26 0.33 0.31 -0.04 3.68 4.55 2kmgA8 PRO 68 HD3 0.27 0.21 0.18 -0.04 3.65 4.28 2kmgA8 ASP 69 H 0.12 -0.06 -0.02 -0.55 8.40 7.88 2kmgA8 ASP 69 HA 0.24 0.19 0.88 -0.75 4.63 5.19 2kmgA8 ASP 69 HB2 0.29 0.21 0.17 -0.04 2.71 3.34 2kmgA8 ASP 69 HB3 0.13 -0.19 0.33 -0.04 2.70 2.92 2kmgA8 LEU 70 H 0.14 0.24 -0.09 -0.55 8.37 8.11 2kmgA8 LEU 70 HA 0.04 0.20 0.82 -0.75 4.35 4.65 2kmgA8 LEU 70 HB2 0.10 -0.12 0.05 -0.04 1.64 1.63 2kmgA8 LEU 70 HB3 0.02 0.06 -0.12 -0.04 1.64 1.56 2kmgA8 LEU 70 HG -0.08 0.05 -0.13 -0.04 1.64 1.44 2kmgA8 LEU 70 HD13 -0.06 0.15 0.05 -0.04 0.93 1.03 2kmgA8 LEU 70 HD23 0.16 -0.07 -0.49 -0.04 0.89 0.45 2kmgA8 ALA 71 H 0.04 0.22 0.02 -0.55 8.40 8.13 2kmgA8 ALA 71 HA 0.05 0.04 0.68 -0.75 4.34 4.35 2kmgA8 ALA 71 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 2kmgA8 GLY 72 H 0.04 0.18 0.25 -0.55 8.43 8.35 2kmgA8 GLY 72 HA2 0.02 0.04 0.27 -0.51 4.01 3.83 2kmgA8 GLY 72 HA3 0.02 0.22 0.87 -0.51 4.01 4.60 2kmgA8 ARG 73 H 0.01 0.23 0.05 -0.55 8.46 8.20 2kmgA8 ARG 73 HA 0.03 0.13 0.79 -0.75 4.34 4.54 2kmgA8 ARG 73 HB2 0.01 0.02 0.12 -0.04 1.90 2.01 2kmgA8 ARG 73 HB3 0.01 0.01 -0.09 -0.04 1.80 1.69 2kmgA8 ARG 73 HG2 0.02 -0.08 -0.20 -0.04 1.67 1.37 2kmgA8 ARG 73 HG3 0.01 0.05 -0.06 -0.04 1.67 1.63 2kmgA8 ARG 73 HD2 0.02 0.04 -0.13 -0.04 3.22 3.11 2kmgA8 ARG 73 HD3 0.03 0.06 -0.18 -0.04 3.22 3.09 2kmgA8 LEU 74 H 0.04 0.26 -0.09 -0.55 8.37 8.03 2kmgA8 LEU 74 HA 0.01 0.17 0.88 -0.75 4.35 4.66 2kmgA8 LEU 74 HB2 0.05 0.09 -0.13 -0.04 1.64 1.61 2kmgA8 LEU 74 HB3 0.01 -0.02 -0.16 -0.04 1.64 1.44 2kmgA8 LEU 74 HG 0.10 0.17 0.18 -0.04 1.64 2.05 2kmgA8 LEU 74 HD13 0.24 -0.01 -0.15 -0.04 0.93 0.97 2kmgA8 LEU 74 HD23 0.08 -0.10 -0.08 -0.04 0.89 0.75 2kmgA8 GLU 75 H 0.02 0.20 0.05 -0.55 8.60 8.31 2kmgA8 GLU 75 HA 0.00 -0.06 0.32 -0.75 4.29 3.80 2kmgA8 GLU 75 HB2 0.02 0.00 0.14 -0.04 2.09 2.21 2kmgA8 GLU 75 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.95 2kmgA8 GLU 75 HG2 0.00 0.01 0.08 -0.04 2.34 2.39 2kmgA8 GLU 75 HG3 -0.00 0.04 0.03 -0.04 2.34 2.36 2kmgA8 ILE 76 H 0.00 0.13 0.09 -0.55 8.25 7.93 2kmgA8 ILE 76 HA 0.06 0.18 0.77 -0.75 4.18 4.43 2kmgA8 ILE 76 HB 0.06 -0.00 0.16 -0.04 1.89 2.07 2kmgA8 ILE 76 HG12 0.19 -0.01 -0.55 -0.04 1.49 1.09 2kmgA8 ILE 76 HG13 0.18 -0.05 -0.14 -0.04 1.21 1.15 2kmgA8 ILE 76 HG23 0.04 -0.00 -0.18 -0.04 0.93 0.75 2kmgA8 ILE 76 HD13 0.12 -0.00 -0.22 -0.04 0.88 0.74 2kmgA8 GLU 77 H 0.00 0.43 0.11 -0.55 8.60 8.60 2kmgA8 GLU 77 HA -0.07 0.10 0.89 -0.75 4.29 4.45 2kmgA8 GLU 77 HB2 -0.03 0.01 -0.10 -0.04 2.09 1.92 2kmgA8 GLU 77 HB3 -0.05 -0.12 -0.02 -0.04 1.99 1.76 2kmgA8 GLU 77 HG2 -0.01 -0.04 0.19 -0.04 2.34 2.44 2kmgA8 GLU 77 HG3 -0.01 0.13 0.18 -0.04 2.34 2.59 2kmgA8 VAL 78 H 0.00 0.43 0.11 -0.55 8.24 8.24 2kmgA8 VAL 78 HA -0.01 0.11 0.52 -0.75 4.13 3.99 2kmgA8 VAL 78 HB 0.06 -0.10 0.12 -0.04 2.12 2.15 2kmgA8 VAL 78 HG13 0.05 0.03 0.02 -0.04 0.97 1.04 2kmgA8 VAL 78 HG23 0.18 -0.00 0.24 -0.04 0.95 1.33 2kmgA8 ASN 79 H -0.02 0.35 0.19 -0.55 8.53 8.49 2kmgA8 ASN 79 HA 0.01 0.06 0.55 -0.75 4.76 4.64 2kmgA8 ASN 79 HB2 -0.01 0.03 0.09 -0.04 2.88 2.95 2kmgA8 ASN 79 HB3 -0.00 -0.02 0.14 -0.04 2.79 2.86 2kmgA8 ASN 79 HD21 -0.02 0.12 0.02 -0.04 7.03 7.11 2kmgA8 ASN 79 HD22 -0.01 -0.11 -0.02 -0.04 7.74 7.56 2kmgA8 GLY 80 H 0.03 -0.01 -0.89 -0.55 8.43 7.00 2kmgA8 GLY 80 HA2 0.10 0.21 0.77 -0.51 4.01 4.58 2kmgA8 GLY 80 HA3 0.09 0.11 0.23 -0.51 4.01 3.93 2kmgA8 ASN 81 H 0.08 -0.04 0.02 -0.55 8.53 8.04 2kmgA8 ASN 81 HA 0.06 0.20 0.59 -0.75 4.76 4.85 2kmgA8 ASN 81 HB2 0.03 -0.04 0.13 -0.04 2.88 2.96 2kmgA8 ASN 81 HB3 0.07 0.06 -0.28 -0.04 2.79 2.61 2kmgA8 ASN 81 HD21 0.11 0.19 0.06 -0.04 7.03 7.34 2kmgA8 ASN 81 HD22 0.14 -0.11 0.10 -0.04 7.74 7.83 2kmgA8 GLY 82 H 0.06 0.03 0.09 -0.55 8.43 8.06 2kmgA8 GLY 82 HA2 0.03 0.04 0.28 -0.51 4.01 3.86 2kmgA8 GLY 82 HA3 0.04 0.06 0.38 -0.51 4.01 3.98 2kmgA8 PHE 83 H 0.17 0.06 -0.26 -0.55 8.34 7.75 2kmgA8 PHE 83 HA -0.02 0.13 0.64 -0.75 4.62 4.62 2kmgA8 PHE 83 HB2 -0.04 0.10 -0.05 -0.04 3.15 3.12 2kmgA8 PHE 83 HB3 -0.02 -0.05 0.14 -0.04 3.06 3.09 2kmgA8 PHE 83 HD2 -0.03 0.00 -0.01 -0.04 7.28 7.20 2kmgA8 PHE 83 HE2 -0.02 -0.03 -0.07 -0.04 7.38 7.21 2kmgA8 PHE 83 HZ -0.02 -0.07 -0.08 -0.04 7.32 7.12 2kmgA8 ARG 84 H -0.14 0.34 0.17 -0.55 8.46 8.29 2kmgA8 ARG 84 HA -0.21 0.02 0.64 -0.75 4.34 4.03 2kmgA8 ARG 84 HB2 -0.08 0.05 0.02 -0.04 1.90 1.84 2kmgA8 ARG 84 HB3 -0.12 0.01 0.17 -0.04 1.80 1.81 2kmgA8 ARG 84 HG2 -0.12 -0.04 -0.25 -0.04 1.67 1.23 2kmgA8 ARG 84 HG3 -0.09 -0.03 -0.08 -0.04 1.67 1.44 2kmgA8 ARG 84 HD2 -0.04 0.03 -0.03 -0.04 3.22 3.14 2kmgA8 ARG 84 HD3 -0.05 0.00 -0.02 -0.04 3.22 3.11 2kmgA8 GLY 85 H -0.31 0.35 0.12 -0.55 8.43 8.05 2kmgA8 GLY 85 HA2 -0.22 -0.05 0.44 -0.51 4.01 3.67 2kmgA8 GLY 85 HA3 -0.54 0.09 0.27 -0.51 4.01 3.31 2kmgA8 GLU 86 H -0.07 0.10 0.08 -0.55 8.60 8.16 2kmgA8 GLU 86 HA -0.01 -0.05 0.47 -0.75 4.29 3.95 2kmgA8 GLU 86 HB2 0.01 -0.07 -0.27 -0.04 2.09 1.73 2kmgA8 GLU 86 HB3 -0.01 -0.02 -0.08 -0.04 1.99 1.84 2kmgA8 GLU 86 HG2 -0.02 -0.01 0.08 -0.04 2.34 2.35 2kmgA8 GLU 86 HG3 0.01 0.01 -0.09 -0.04 2.34 2.23 2kmgA8 LEU 87 H 0.05 0.47 0.27 -0.55 8.37 8.61 2kmgA8 LEU 87 HA 0.06 0.06 0.68 -0.75 4.35 4.40 2kmgA8 LEU 87 HB2 0.09 0.19 -0.26 -0.04 1.64 1.62 2kmgA8 LEU 87 HB3 0.08 0.03 -0.03 -0.04 1.64 1.68 2kmgA8 LEU 87 HG 0.07 -0.06 -0.13 -0.04 1.64 1.48 2kmgA8 LEU 87 HD13 0.07 -0.03 0.08 -0.04 0.93 1.01 2kmgA8 LEU 87 HD23 0.07 0.02 -0.29 -0.04 0.89 0.65 2kmgA8 SER 88 H 0.06 0.11 0.17 -0.55 8.46 8.26 2kmgA8 SER 88 HA 0.07 0.25 0.53 -0.75 4.49 4.59 2kmgA8 SER 88 HB2 0.07 -0.16 0.19 -0.04 3.95 4.02 2kmgA8 SER 88 HB3 0.08 -0.00 0.23 -0.04 3.93 4.19 2kmgA8 ALA 89 H 0.11 0.39 0.25 -0.55 8.40 8.60 2kmgA8 ALA 89 HA 0.18 0.12 0.34 -0.75 4.34 4.23 2kmgA8 ALA 89 HB3 0.19 0.05 -0.04 -0.04 1.41 1.56 2kmgA8 ASP 90 H 0.12 -0.03 -0.58 -0.55 8.40 7.36 2kmgA8 ASP 90 HA 0.18 0.23 0.59 -0.75 4.63 4.87 2kmgA8 ASP 90 HB2 0.13 0.05 0.03 -0.04 2.71 2.88 2kmgA8 ASP 90 HB3 0.11 -0.10 0.10 -0.04 2.70 2.77 2kmgA8 ALA 91 H 0.07 0.06 -0.01 -0.55 8.40 7.97 2kmgA8 ALA 91 HA -0.20 0.12 0.38 -0.75 4.34 3.88 2kmgA8 ALA 91 HB3 0.02 0.01 0.07 -0.04 1.41 1.46 2kmgA8 ALA 92 H 0.07 0.23 -0.56 -0.55 8.40 7.59 2kmgA8 ALA 92 HA 0.04 0.18 0.68 -0.75 4.34 4.48 2kmgA8 ALA 92 HB3 0.10 0.00 -0.09 -0.04 1.41 1.38 2kmgA8 GLY 93 H 0.12 0.21 -0.36 -0.55 8.43 7.85 2kmgA8 GLY 93 HA2 0.13 -0.01 0.45 -0.51 4.01 4.08 2kmgA8 GLY 93 HA3 0.20 0.14 0.50 -0.51 4.01 4.34 2kmgA8 ILE 94 H -0.01 0.12 -0.89 -0.55 8.25 6.92 2kmgA8 ILE 94 HA -0.10 0.05 0.37 -0.75 4.18 3.75 2kmgA8 ILE 94 HB -0.18 0.10 -0.08 -0.04 1.89 1.69 2kmgA8 ILE 94 HG12 -0.21 -0.00 -0.08 -0.04 1.49 1.15 2kmgA8 ILE 94 HG13 -0.64 -0.06 -0.02 -0.04 1.21 0.45 2kmgA8 ILE 94 HG23 -0.30 -0.02 -0.09 -0.04 0.93 0.48 2kmgA8 ILE 94 HD13 -0.43 -0.03 -0.15 -0.04 0.88 0.23 2kmgA8 VAL 95 H -0.01 0.30 -0.22 -0.55 8.24 7.76 2kmgA8 VAL 95 HA 0.02 0.07 0.42 -0.75 4.13 3.89 2kmgA8 VAL 95 HB 0.06 0.10 0.06 -0.04 2.12 2.30 2kmgA8 VAL 95 HG13 0.24 0.00 -0.16 -0.04 0.97 1.01 2kmgA8 VAL 95 HG23 0.02 0.03 0.07 -0.04 0.95 1.03 2kmgA8 ALA 96 H 0.05 0.31 -0.23 -0.55 8.40 7.98 2kmgA8 ALA 96 HA 0.07 0.05 0.37 -0.75 4.34 4.07 2kmgA8 ALA 96 HB3 0.02 0.11 0.09 -0.04 1.41 1.58 2kmgA8 THR 97 H 0.05 0.47 -0.12 -0.55 8.28 8.14 2kmgA8 THR 97 HA 0.05 0.01 0.52 -0.75 4.39 4.22 2kmgA8 THR 97 HB 0.09 0.00 0.22 -0.04 4.32 4.60 2kmgA8 THR 97 HG23 0.11 0.06 0.15 -0.04 1.22 1.49 2kmgA8 LEU 98 H -0.06 0.46 -0.14 -0.55 8.37 8.08 2kmgA8 LEU 98 HA -0.26 0.00 0.39 -0.75 4.35 3.73 2kmgA8 LEU 98 HB2 -0.21 0.08 0.19 -0.04 1.64 1.66 2kmgA8 LEU 98 HB3 -0.57 0.00 -0.01 -0.04 1.64 1.01 2kmgA8 LEU 98 HG -0.24 0.07 0.09 -0.04 1.64 1.52 2kmgA8 LEU 98 HD13 -0.28 -0.02 -0.13 -0.04 0.93 0.46 2kmgA8 LEU 98 HD23 -0.80 -0.04 0.03 -0.04 0.89 0.04 2kmgA8 PHE 99 H -0.04 0.51 -0.20 -0.55 8.34 8.05 2kmgA8 PHE 99 HA -0.43 0.03 0.38 -0.75 4.62 3.85 2kmgA8 PHE 99 HB2 -0.62 0.21 0.15 -0.04 3.15 2.85 2kmgA8 PHE 99 HB3 -2.44 -0.04 -0.03 -0.04 3.06 0.50 2kmgA8 PHE 99 HD2 -0.94 0.13 0.07 -0.04 7.28 6.50 2kmgA8 PHE 99 HE2 -0.16 0.03 -0.01 -0.04 7.38 7.20 2kmgA8 PHE 99 HZ -0.08 0.08 0.00 -0.04 7.32 7.29 2kmgA8 ALA 100 H -0.07 0.30 -0.54 -0.55 8.40 7.53 2kmgA8 ALA 100 HA 0.25 0.03 0.37 -0.75 4.34 4.24 2kmgA8 ALA 100 HB3 0.17 0.07 -0.07 -0.04 1.41 1.54 2kmgA8 LEU 101 H 0.09 0.48 -0.16 -0.55 8.37 8.23 2kmgA8 LEU 101 HA 0.18 -0.00 0.42 -0.75 4.35 4.19 2kmgA8 LEU 101 HB2 0.33 0.21 0.19 -0.04 1.64 2.33 2kmgA8 LEU 101 HB3 0.24 -0.08 -0.02 -0.04 1.64 1.75 2kmgA8 LEU 101 HG 0.16 0.18 0.05 -0.04 1.64 2.00 2kmgA8 LEU 101 HD13 0.09 -0.02 -0.10 -0.04 0.93 0.86 2kmgA8 LEU 101 HD23 0.35 -0.00 -0.01 -0.04 0.89 1.19 2kmgA8 GLY 102 H 0.07 0.45 -0.12 -0.55 8.43 8.29 2kmgA8 GLY 102 HA2 -0.09 0.02 0.40 -0.51 4.01 3.83 2kmgA8 GLY 102 HA3 -0.12 0.09 0.30 -0.51 4.01 3.78 2kmgA8 GLN 103 H 0.07 0.44 -0.24 -0.55 8.47 8.20 2kmgA8 GLN 103 HA 0.15 0.08 0.53 -0.75 4.36 4.36 2kmgA8 GLN 103 HB2 0.54 0.05 0.09 -0.04 2.15 2.78 2kmgA8 GLN 103 HB3 0.38 0.07 0.16 -0.04 2.02 2.59 2kmgA8 GLN 103 HG2 0.22 -0.01 -0.14 -0.04 2.40 2.43 2kmgA8 GLN 103 HG3 0.21 -0.04 0.01 -0.04 2.39 2.53 2kmgA8 GLN 103 HE21 0.12 -0.01 -0.02 -0.04 6.97 7.01 2kmgA8 GLN 103 HE22 0.31 -0.00 -0.01 -0.04 7.69 7.95 2kmgA8 LEU 104 H 0.14 0.66 0.02 -0.55 8.37 8.65 2kmgA8 LEU 104 HA 0.09 -0.00 0.41 -0.75 4.35 4.10 2kmgA8 LEU 104 HB2 0.15 0.15 0.18 -0.04 1.64 2.08 2kmgA8 LEU 104 HB3 0.09 0.06 0.10 -0.04 1.64 1.85 2kmgA8 LEU 104 HG 0.09 -0.03 -0.01 -0.04 1.64 1.64 2kmgA8 LEU 104 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.76 2kmgA8 LEU 104 HD23 0.07 -0.01 0.06 -0.04 0.89 0.97 2kmgA8 ALA 105 H 0.05 0.41 -0.44 -0.55 8.40 7.88 2kmgA8 ALA 105 HA 0.00 -0.01 0.52 -0.75 4.34 4.10 2kmgA8 ALA 105 HB3 -0.01 0.08 0.13 -0.04 1.41 1.56 2kmgA8 ALA 106 H 0.03 0.30 -0.20 -0.55 8.40 7.98 2kmgA8 ALA 106 HA 0.01 0.07 0.53 -0.75 4.34 4.19 2kmgA8 ALA 106 HB3 0.03 -0.01 0.13 -0.04 1.41 1.53 2kmgA8 GLU 107 H 0.05 0.28 -0.39 -0.55 8.60 7.99 2kmgA8 GLU 107 HA 0.04 0.04 0.56 -0.75 4.29 4.17 2kmgA8 GLU 107 HB2 0.05 0.09 0.14 -0.04 2.09 2.33 2kmgA8 GLU 107 HB3 0.04 -0.11 -0.00 -0.04 1.99 1.88 2kmgA8 GLU 107 HG2 0.09 0.21 -0.05 -0.04 2.34 2.55 2kmgA8 GLU 107 HG3 0.08 -0.08 -0.07 -0.04 2.34 2.22 2kmgA8 ILE 108 H 0.02 0.31 -0.18 -0.55 8.25 7.85 2kmgA8 ILE 108 HA 0.01 -0.03 0.70 -0.75 4.18 4.11 2kmgA8 ILE 108 HB -0.00 -0.06 0.05 -0.04 1.89 1.84 2kmgA8 ILE 108 HG12 0.01 0.33 0.30 -0.04 1.49 2.09 2kmgA8 ILE 108 HG13 -0.00 0.08 0.17 -0.04 1.21 1.41 2kmgA8 ILE 108 HG23 0.01 -0.01 0.03 -0.04 0.93 0.91 2kmgA8 ILE 108 HD13 -0.02 -0.07 -0.17 -0.04 0.88 0.58 2kmgA8 ALA 109 H 0.00 0.05 0.18 -0.55 8.40 8.08 2kmgA8 ALA 109 HA 0.00 0.14 0.33 -0.75 4.34 4.06 2kmgA8 ALA 109 HB3 0.00 -0.03 0.14 -0.04 1.41 1.47 2kmgA8 ASP 110 H -0.00 0.08 0.13 -0.55 8.40 8.05 2kmgA8 ASP 110 HA -0.01 0.00 0.43 -0.75 4.63 4.31 2kmgA8 ASP 110 HB2 -0.01 0.24 0.12 -0.04 2.71 3.02 2kmgA8 ASP 110 HB3 -0.01 -0.11 0.13 -0.04 2.70 2.67 2kmgA8 THR 111 H -0.01 0.15 0.13 -0.55 8.28 7.99 2kmgA8 THR 111 HA -0.02 0.26 0.56 -0.75 4.39 4.44 2kmgA8 THR 111 HB -0.02 -0.00 0.07 -0.04 4.32 4.33 2kmgA8 THR 111 HG23 -0.02 0.03 0.07 -0.04 1.22 1.25 2kmgA8 ASP 112 H -0.02 0.06 -0.52 -0.55 8.40 7.37 2kmgA8 ASP 112 HA -0.02 0.21 0.63 -0.75 4.63 4.70 2kmgA8 ASP 112 HB2 -0.02 0.01 0.06 -0.04 2.71 2.73 2kmgA8 ASP 112 HB3 -0.02 -0.07 0.16 -0.04 2.70 2.74 2kmgA8 ALA 113 H -0.02 0.20 0.10 -0.55 8.40 8.14 2kmgA8 ALA 113 HA -0.03 0.08 0.60 -0.75 4.34 4.24 2kmgA8 ALA 113 HB3 -0.03 0.06 0.11 -0.04 1.41 1.51 2kmgA8 ALA 114 H -0.02 0.15 -0.23 -0.55 8.40 7.75 2kmgA8 ALA 114 HA -0.02 0.09 0.58 -0.75 4.34 4.24 2kmgA8 ALA 114 HB3 -0.01 0.10 0.16 -0.04 1.41 1.62 2kmgA8 ASP 115 H -0.03 0.06 -0.86 -0.55 8.40 7.02 2kmgA8 ASP 115 HA -0.05 0.19 0.82 -0.75 4.63 4.83 2kmgA8 ASP 115 HB2 -0.04 -0.01 -0.09 -0.04 2.71 2.52 2kmgA8 ASP 115 HB3 -0.04 0.21 0.03 -0.04 2.70 2.86 2kmgA8 ALA 116 H -0.03 0.02 -0.14 -0.55 8.40 7.70 2kmgA8 ALA 116 HA -0.04 0.16 0.70 -0.75 4.34 4.40 2kmgA8 ALA 116 HB3 -0.03 0.03 0.16 -0.04 1.41 1.53 2kmgA8 LEU 117 H -0.04 0.41 0.14 -0.55 8.37 8.33 2kmgA8 LEU 117 HA -0.03 0.11 0.48 -0.75 4.35 4.16 2kmgA8 LEU 117 HB2 -0.06 0.01 0.10 -0.04 1.64 1.65 2kmgA8 LEU 117 HB3 -0.06 0.05 0.17 -0.04 1.64 1.75 2kmgA8 LEU 117 HG -0.01 -0.14 -0.06 -0.04 1.64 1.38 2kmgA8 LEU 117 HD13 0.05 0.01 -0.27 -0.04 0.93 0.68 2kmgA8 LEU 117 HD23 -0.02 0.06 -0.05 -0.04 0.89 0.84 2kmgA8 ILE 118 H -0.03 0.10 -0.61 -0.55 8.25 7.16 2kmgA8 ILE 118 HA 0.04 0.04 0.24 -0.75 4.18 3.74 2kmgA8 ILE 118 HB -0.07 0.17 -0.14 -0.04 1.89 1.81 2kmgA8 ILE 118 HG12 -0.04 0.02 -0.12 -0.04 1.49 1.31 2kmgA8 ILE 118 HG13 -0.06 0.06 0.10 -0.04 1.21 1.28 2kmgA8 ILE 118 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.72 2kmgA8 ILE 118 HD13 -0.08 -0.01 -0.02 -0.04 0.88 0.73 2kmgA8 ASP 119 H -0.09 0.37 -0.80 -0.55 8.40 7.34 2kmgA8 ASP 119 HA -0.45 0.01 0.33 -0.75 4.63 3.77 2kmgA8 ASP 119 HB2 -0.07 0.36 0.18 -0.04 2.71 3.13 2kmgA8 ASP 119 HB3 -0.19 -0.03 -0.04 -0.04 2.70 2.40 2kmgA8 ARG 120 H -0.01 0.51 -0.13 -0.55 8.46 8.28 2kmgA8 ARG 120 HA 0.33 -0.05 0.40 -0.75 4.34 4.27 2kmgA8 ARG 120 HB2 0.19 0.13 0.17 -0.04 1.90 2.35 2kmgA8 ARG 120 HB3 0.30 0.04 0.10 -0.04 1.80 2.19 2kmgA8 ARG 120 HG2 0.33 0.24 0.18 -0.04 1.67 2.38 2kmgA8 ARG 120 HG3 0.37 -0.09 -0.01 -0.04 1.67 1.90 2kmgA8 ARG 120 HD2 0.13 0.02 0.07 -0.04 3.22 3.40 2kmgA8 ARG 120 HD3 0.09 -0.04 0.18 -0.04 3.22 3.41 2kmgA8 TYR 121 H 0.15 0.31 -0.29 -0.55 8.29 7.91 2kmgA8 TYR 121 HA 0.03 -0.01 0.39 -0.75 4.56 4.21 2kmgA8 TYR 121 HB2 -0.00 -0.03 0.08 -0.04 3.06 3.07 2kmgA8 TYR 121 HB3 0.04 0.17 0.14 -0.04 2.98 3.29 2kmgA8 TYR 121 HD2 -0.17 -0.01 -0.24 -0.04 7.15 6.70 2kmgA8 TYR 121 HE2 -0.27 0.04 -0.10 -0.04 6.85 6.48 2kmgA8 HIS 122 H 0.25 0.50 -0.11 -0.55 8.41 8.51 2kmgA8 HIS 122 HA 0.11 0.05 0.39 -0.75 4.63 4.43 2kmgA8 HIS 122 HB2 -0.26 0.12 0.11 -0.04 3.26 3.19 2kmgA8 HIS 122 HB3 -0.03 -0.00 0.01 -0.04 3.20 3.14 2kmgA8 HIS 122 HD2 -0.06 0.17 0.02 -0.04 6.97 7.06 2kmgA8 HIS 122 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.63 2kmgA8 PHE 123 H -0.09 0.43 -0.33 -0.55 8.34 7.80 2kmgA8 PHE 123 HA 0.10 0.04 0.40 -0.75 4.62 4.42 2kmgA8 PHE 123 HB2 0.12 0.13 0.19 -0.04 3.15 3.55 2kmgA8 PHE 123 HB3 0.10 -0.24 -0.02 -0.04 3.06 2.85 2kmgA8 PHE 123 HD2 0.11 -0.06 -0.11 -0.04 7.28 7.17 2kmgA8 PHE 123 HE2 0.06 -0.00 -0.07 -0.04 7.38 7.33 2kmgA8 PHE 123 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.28 2kmgA8 LEU 124 H 0.19 0.75 0.00 -0.55 8.37 8.77 2kmgA8 LEU 124 HA 0.11 -0.09 0.36 -0.75 4.35 3.98 2kmgA8 LEU 124 HB2 0.09 -0.02 -0.04 -0.04 1.64 1.63 2kmgA8 LEU 124 HB3 -0.05 0.17 0.10 -0.04 1.64 1.81 2kmgA8 LEU 124 HG -0.14 0.01 -0.31 -0.04 1.64 1.16 2kmgA8 LEU 124 HD13 -0.23 -0.04 -0.10 -0.04 0.93 0.52 2kmgA8 LEU 124 HD23 -0.06 0.02 -0.07 -0.04 0.89 0.74 2kmgA8 ARG 125 H -0.06 0.68 -0.11 -0.55 8.46 8.41 2kmgA8 ARG 125 HA -0.12 -0.05 0.33 -0.75 4.34 3.75 2kmgA8 ARG 125 HB2 -0.20 0.10 0.10 -0.04 1.90 1.87 2kmgA8 ARG 125 HB3 -0.02 0.13 0.08 -0.04 1.80 1.95 2kmgA8 ARG 125 HG2 -0.03 -0.00 -0.13 -0.04 1.67 1.46 2kmgA8 ARG 125 HG3 -0.07 -0.08 0.02 -0.04 1.67 1.50 2kmgA8 ARG 125 HD2 0.13 -0.02 -0.06 -0.04 3.22 3.24 2kmgA8 ARG 125 HD3 -0.08 0.08 -0.04 -0.04 3.22 3.14 2kmgA8 GLY 126 H 0.10 0.43 -0.57 -0.55 8.43 7.83 2kmgA8 GLY 126 HA2 0.04 0.04 0.46 -0.51 4.01 4.04 2kmgA8 GLY 126 HA3 0.11 0.10 0.30 -0.51 4.01 4.00 2kmgA8 PHE 127 H 0.20 0.45 -0.13 -0.55 8.34 8.30 2kmgA8 PHE 127 HA 0.01 0.10 0.52 -0.75 4.62 4.49 2kmgA8 PHE 127 HB2 0.02 -0.02 0.07 -0.04 3.15 3.17 2kmgA8 PHE 127 HB3 -0.03 0.10 0.08 -0.04 3.06 3.17 2kmgA8 PHE 127 HD2 -0.00 0.20 -0.02 -0.04 7.28 7.42 2kmgA8 PHE 127 HE2 -0.09 0.05 0.03 -0.04 7.38 7.33 2kmgA8 PHE 127 HZ -0.14 0.04 0.00 -0.04 7.32 7.18 2kmgA8 ALA 128 H 0.05 0.47 -0.35 -0.55 8.40 8.03 2kmgA8 ALA 128 HA 0.01 -0.04 0.39 -0.75 4.34 3.94 2kmgA8 ALA 128 HB3 -0.09 0.07 0.05 -0.04 1.41 1.40 2kmgA8 ALA 129 H -0.04 0.38 -0.39 -0.55 8.40 7.81 2kmgA8 ALA 129 HA -0.06 -0.01 0.42 -0.75 4.34 3.93 2kmgA8 ALA 129 HB3 -0.06 0.05 0.10 -0.04 1.41 1.45 2kmgA8 GLY 130 H -0.20 0.32 -0.55 -0.55 8.43 7.46 2kmgA8 GLY 130 HA2 -0.16 0.08 0.60 -0.51 4.01 4.03 2kmgA8 GLY 130 HA3 -0.34 0.02 0.31 -0.51 4.01 3.49 2kmgA8 HIS 131 H -0.11 0.29 -0.34 -0.55 8.41 7.71 2kmgA8 HIS 131 HA -0.20 0.10 0.50 -0.75 4.63 4.27 2kmgA8 HIS 131 HB2 -0.15 0.35 0.20 -0.04 3.26 3.63 2kmgA8 HIS 131 HB3 -0.10 -0.27 0.02 -0.04 3.20 2.81 2kmgA8 HIS 131 HD2 -0.43 0.21 -0.14 -0.04 6.97 6.57 2kmgA8 HIS 131 HE1 -0.00 -0.04 -0.14 -0.04 7.75 7.52 2kmgA8 PRO 132 HA -0.02 0.16 0.42 -0.51 4.44 4.50 2kmgA8 PRO 132 HB2 0.02 -0.02 0.01 -0.04 2.28 2.25 2kmgA8 PRO 132 HB3 -0.00 0.06 0.15 -0.04 2.02 2.19 2kmgA8 PRO 132 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 2kmgA8 PRO 132 HG3 -0.04 0.12 0.12 -0.04 2.03 2.19 2kmgA8 PRO 132 HD2 0.06 0.00 0.20 -0.04 3.68 3.90 2kmgA8 PRO 132 HD3 -0.13 0.23 0.27 -0.04 3.65 3.98 2kmgA8 GLU 133 H 0.06 0.06 -0.60 -0.55 8.60 7.58 2kmgA8 GLU 133 HA 0.03 0.25 0.88 -0.75 4.29 4.71 2kmgA8 GLU 133 HB2 0.04 -0.03 0.04 -0.04 2.09 2.09 2kmgA8 GLU 133 HB3 0.03 -0.03 0.18 -0.04 1.99 2.13 2kmgA8 GLU 133 HG2 0.04 0.01 -0.23 -0.04 2.34 2.12 2kmgA8 GLU 133 HG3 0.05 -0.06 0.02 -0.04 2.34 2.31 2kmgA8 ALA 134 H 0.02 0.61 -0.27 -0.55 8.40 8.22 2kmgA8 ALA 134 HA 0.01 0.08 0.38 -0.75 4.34 4.06 2kmgA8 ALA 134 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2kmgA8 ALA 135 H 0.05 0.15 -0.35 -0.55 8.40 7.70 2kmgA8 ALA 135 HA 0.44 0.07 0.35 -0.75 4.34 4.44 2kmgA8 ALA 135 HB3 0.06 0.02 0.02 -0.04 1.41 1.47 2kmgA8 ALA 136 H -0.01 0.21 -0.20 -0.55 8.40 7.85 2kmgA8 ALA 136 HA -0.49 0.08 0.45 -0.75 4.34 3.63 2kmgA8 ALA 136 HB3 0.10 0.01 0.06 -0.04 1.41 1.55 2kmgA8 ILE 137 H -0.04 0.51 -0.08 -0.55 8.25 8.10 2kmgA8 ILE 137 HA -0.05 0.06 0.41 -0.75 4.18 3.84 2kmgA8 ILE 137 HB -0.05 0.09 0.14 -0.04 1.89 2.03 2kmgA8 ILE 137 HG12 -0.12 0.34 0.12 -0.04 1.49 1.78 2kmgA8 ILE 137 HG13 -0.06 0.02 -0.05 -0.04 1.21 1.07 2kmgA8 ILE 137 HG23 -0.12 -0.02 -0.16 -0.04 0.93 0.59 2kmgA8 ILE 137 HD13 -0.32 -0.03 -0.02 -0.04 0.88 0.46 2kmgA8 TYR 138 H 0.10 0.68 -0.00 -0.55 8.29 8.52 2kmgA8 TYR 138 HA -0.10 0.06 0.38 -0.75 4.56 4.14 2kmgA8 TYR 138 HB2 -0.08 0.01 0.04 -0.04 3.06 3.00 2kmgA8 TYR 138 HB3 -0.08 0.06 0.08 -0.04 2.98 2.99 2kmgA8 TYR 138 HD2 -0.08 0.10 -0.06 -0.04 7.15 7.07 2kmgA8 TYR 138 HE2 -0.07 -0.07 0.01 -0.04 6.85 6.67 2kmgA8 ARG 139 H -0.81 0.34 -0.34 -0.55 8.46 7.10 2kmgA8 ARG 139 HA -0.60 0.05 0.51 -0.75 4.34 3.54 2kmgA8 ARG 139 HB2 -0.58 -0.05 0.09 -0.04 1.90 1.31 2kmgA8 ARG 139 HB3 -1.09 0.04 0.13 -0.04 1.80 0.85 2kmgA8 ARG 139 HG2 -0.75 0.06 0.26 -0.04 1.67 1.20 2kmgA8 ARG 139 HG3 -1.14 -0.01 -0.20 -0.04 1.67 0.28 2kmgA8 ARG 139 HD2 -0.59 0.02 -0.11 -0.04 3.22 2.51 2kmgA8 ARG 139 HD3 -1.56 -0.09 -0.06 -0.04 3.22 1.47 2kmgA8 ALA 140 H -0.27 0.28 -0.47 -0.55 8.40 7.40 2kmgA8 ALA 140 HA 0.04 -0.01 0.51 -0.75 4.34 4.13 2kmgA8 ALA 140 HB3 0.06 0.04 0.15 -0.04 1.41 1.62 2kmgA8 ILE 141 H -0.05 0.36 -0.19 -0.55 8.25 7.82 2kmgA8 ILE 141 HA 0.18 0.10 0.63 -0.75 4.18 4.33 2kmgA8 ILE 141 HB -0.34 -0.02 0.07 -0.04 1.89 1.55 2kmgA8 ILE 141 HG12 -0.09 -0.11 -0.04 -0.04 1.49 1.21 2kmgA8 ILE 141 HG13 -0.06 0.15 0.13 -0.04 1.21 1.38 2kmgA8 ILE 141 HG23 -0.07 0.01 -0.01 -0.04 0.93 0.83 2kmgA8 ILE 141 HD13 -0.03 -0.01 -0.28 -0.04 0.88 0.52 2kmgA8 ASP 142 H -0.08 0.08 -0.58 -0.55 8.40 7.28 2kmgA8 ASP 142 HA -0.04 0.06 0.26 -0.75 4.63 4.15 2kmgA8 ASP 142 HB2 -0.06 0.13 0.09 -0.04 2.71 2.83 2kmgA8 ASP 142 HB3 -0.12 0.10 0.11 -0.04 2.70 2.76