============================================================================= 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. TRP 7 1.040 16.737 -10.962 -0.422 -99.200 -91.000 TRP6 7 1.020 14.865 -12.327 -0.875 -99.200 -91.000 PHE 8 1.000 22.147 -7.336 -5.337 -99.200 -91.000 PHE 18 1.000 33.488 -5.631 4.925 -99.200 -91.000 PHE 20 1.000 27.885 -7.745 -4.203 -99.200 -91.000 TYR 36 0.840 34.238 -7.751 -3.820 -99.200 -91.000 TYR 59 0.840 24.347 -11.735 -17.212 -99.200 -91.000 PHE 69 1.000 24.204 -27.274 -19.014 -99.200 -91.000 TYR 70 0.840 30.270 -22.012 -14.405 -99.200 -91.000 PHE 71 1.000 23.825 -17.098 -13.879 -99.200 -91.000 HIS 78 0.900 40.662 -7.023 -17.673 -99.200 -91.000 TYR 87 0.840 21.979 -22.488 -10.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8eA10 GLY 14 H 0.00 0.09 0.05 -0.55 8.43 8.03 2k8eA10 GLY 14 HA2 0.00 -0.00 0.16 -0.51 4.01 3.66 2k8eA10 GLY 14 HA3 -0.00 -0.05 0.19 -0.51 4.01 3.64 2k8eA10 VAL 15 H 0.01 0.09 0.09 -0.55 8.24 7.87 2k8eA10 VAL 15 HA 0.01 0.09 0.71 -0.75 4.13 4.18 2k8eA10 VAL 15 HB 0.01 0.02 0.12 -0.04 2.12 2.23 2k8eA10 VAL 15 HG13 0.01 -0.00 0.01 -0.04 0.97 0.95 2k8eA10 VAL 15 HG23 0.01 0.02 -0.04 -0.04 0.95 0.90 2k8eA10 ILE 16 H 0.01 0.06 0.15 -0.55 8.25 7.92 2k8eA10 ILE 16 HA 0.01 0.10 0.53 -0.75 4.18 4.06 2k8eA10 ILE 16 HB 0.03 0.06 0.11 -0.04 1.89 2.05 2k8eA10 ILE 16 HG12 0.02 -0.05 0.09 -0.04 1.49 1.50 2k8eA10 ILE 16 HG13 0.03 0.02 -0.18 -0.04 1.21 1.04 2k8eA10 ILE 16 HG23 0.00 0.00 0.04 -0.04 0.93 0.94 2k8eA10 ILE 16 HD13 0.02 0.00 -0.02 -0.04 0.88 0.85 2k8eA10 MET 17 H 0.05 0.15 0.17 -0.55 8.47 8.29 2k8eA10 MET 17 HA 0.05 0.17 0.72 -0.75 4.52 4.70 2k8eA10 MET 17 HB2 0.07 0.00 0.10 -0.04 2.15 2.28 2k8eA10 MET 17 HB3 0.05 0.07 -0.11 -0.04 2.03 2.00 2k8eA10 MET 17 HG2 0.06 -0.07 -0.02 -0.04 2.63 2.56 2k8eA10 MET 17 HG3 0.13 0.04 -0.27 -0.04 2.56 2.41 2k8eA10 MET 17 HE3 0.04 0.00 -0.05 -0.04 2.10 2.05 2k8eA10 ALA 18 H 0.07 0.26 0.12 -0.55 8.40 8.30 2k8eA10 ALA 18 HA 0.12 0.07 0.95 -0.75 4.34 4.72 2k8eA10 ALA 18 HB3 0.04 -0.00 0.05 -0.04 1.41 1.46 2k8eA10 GLY 19 H 0.23 0.08 -0.02 -0.55 8.43 8.17 2k8eA10 GLY 19 HA2 -0.18 -0.04 0.06 -0.51 4.01 3.34 2k8eA10 GLY 19 HA3 -0.06 0.11 0.42 -0.51 4.01 3.97 2k8eA10 TRP 20 H -0.47 0.46 0.19 -0.55 7.97 7.61 2k8eA10 TRP 20 HA 0.06 0.10 0.65 -0.75 4.62 4.68 2k8eA10 TRP 20 HB2 0.08 0.15 0.12 -0.04 3.23 3.54 2k8eA10 TRP 20 HB3 0.04 0.03 -0.22 -0.04 3.23 3.04 2k8eA10 TRP 20 HD1 0.06 0.07 -0.48 -0.04 7.22 6.83 2k8eA10 TRP 20 HE1 0.03 -0.01 -0.11 -0.04 10.20 10.06 2k8eA10 TRP 20 HE3 0.00 -0.09 -0.31 -0.04 7.59 7.16 2k8eA10 TRP 20 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 2k8eA10 TRP 20 HZ3 0.00 -0.01 0.05 -0.04 7.13 7.12 2k8eA10 TRP 20 HH2 0.01 0.04 -0.09 -0.04 7.19 7.10 2k8eA10 PHE 21 H 0.53 0.64 0.19 -0.55 8.34 9.15 2k8eA10 PHE 21 HA 0.11 0.25 0.94 -0.75 4.62 5.16 2k8eA10 PHE 21 HB2 0.12 0.01 -0.29 -0.04 3.15 2.95 2k8eA10 PHE 21 HB3 0.17 -0.04 -0.21 -0.04 3.06 2.94 2k8eA10 PHE 21 HD2 0.25 -0.07 -0.29 -0.04 7.28 7.13 2k8eA10 PHE 21 HE2 0.16 -0.08 -0.07 -0.04 7.38 7.35 2k8eA10 PHE 21 HZ 0.07 0.12 0.01 -0.04 7.32 7.47 2k8eA10 GLU 22 H 0.20 0.61 0.29 -0.55 8.60 9.16 2k8eA10 GLU 22 HA 0.29 0.21 0.95 -0.75 4.29 4.99 2k8eA10 GLU 22 HB2 0.15 -0.03 0.26 -0.04 2.09 2.44 2k8eA10 GLU 22 HB3 0.18 -0.00 0.05 -0.04 1.99 2.18 2k8eA10 GLU 22 HG2 0.40 -0.01 -0.06 -0.04 2.34 2.62 2k8eA10 GLU 22 HG3 0.24 0.00 0.01 -0.04 2.34 2.55 2k8eA10 LEU 23 H 0.21 0.52 0.03 -0.55 8.37 8.59 2k8eA10 LEU 23 HA 0.28 0.08 0.73 -0.75 4.35 4.68 2k8eA10 LEU 23 HB2 0.17 0.01 -0.06 -0.04 1.64 1.72 2k8eA10 LEU 23 HB3 0.15 -0.07 0.03 -0.04 1.64 1.71 2k8eA10 LEU 23 HG 0.20 0.01 -0.19 -0.04 1.64 1.62 2k8eA10 LEU 23 HD13 0.27 0.01 -0.14 -0.04 0.93 1.02 2k8eA10 LEU 23 HD23 0.09 -0.00 -0.05 -0.04 0.89 0.89 2k8eA10 SER 24 H 0.17 0.56 0.29 -0.55 8.46 8.94 2k8eA10 SER 24 HA 0.08 0.06 0.55 -0.75 4.49 4.43 2k8eA10 SER 24 HB2 0.09 -0.04 -0.10 -0.04 3.95 3.85 2k8eA10 SER 24 HB3 0.06 0.11 0.04 -0.04 3.93 4.10 2k8eA10 LYS 25 H 0.01 0.24 0.15 -0.55 8.42 8.27 2k8eA10 LYS 25 HA -0.06 0.35 0.62 -0.75 4.32 4.47 2k8eA10 LYS 25 HB2 -0.27 -0.02 -0.24 -0.04 1.87 1.31 2k8eA10 LYS 25 HB3 -0.24 0.02 -0.22 -0.04 1.79 1.32 2k8eA10 LYS 25 HG2 -0.12 0.05 -0.12 -0.04 1.46 1.22 2k8eA10 LYS 25 HG3 -0.03 -0.16 -0.01 -0.04 1.46 1.21 2k8eA10 LYS 25 HD2 -0.06 -0.01 -0.27 -0.04 1.69 1.32 2k8eA10 LYS 25 HD3 -0.10 0.08 -0.12 -0.04 1.68 1.50 2k8eA10 LYS 25 HE2 -0.03 0.05 -0.07 -0.04 2.99 2.90 2k8eA10 LYS 25 HE3 -0.01 -0.17 0.09 -0.04 2.99 2.85 2k8eA10 SER 26 H -0.10 0.39 0.10 -0.55 8.46 8.30 2k8eA10 SER 26 HA -0.04 0.22 0.69 -0.75 4.49 4.60 2k8eA10 SER 26 HB2 -0.06 -0.14 0.08 -0.04 3.95 3.79 2k8eA10 SER 26 HB3 -0.04 -0.07 0.18 -0.04 3.93 3.95 2k8eA10 SER 27 H -0.04 0.19 0.17 -0.55 8.46 8.23 2k8eA10 SER 27 HA -0.03 0.18 0.50 -0.75 4.49 4.38 2k8eA10 SER 27 HB2 -0.02 0.04 0.14 -0.04 3.95 4.06 2k8eA10 SER 27 HB3 -0.03 -0.02 0.09 -0.04 3.93 3.93 2k8eA10 ASP 28 H -0.04 -0.00 -0.21 -0.55 8.40 7.60 2k8eA10 ASP 28 HA -0.03 0.24 0.66 -0.75 4.63 4.75 2k8eA10 ASP 28 HB2 -0.03 -0.07 0.03 -0.04 2.71 2.60 2k8eA10 ASP 28 HB3 -0.02 0.07 0.14 -0.04 2.70 2.84 2k8eA10 ASN 29 H -0.08 0.33 -0.74 -0.55 8.53 7.50 2k8eA10 ASN 29 HA -0.19 0.13 0.19 -0.75 4.76 4.13 2k8eA10 ASN 29 HB2 -0.08 0.19 -0.04 -0.04 2.88 2.90 2k8eA10 ASN 29 HB3 -0.19 -0.04 0.13 -0.04 2.79 2.64 2k8eA10 ASN 29 HD21 -0.02 0.00 -0.09 -0.04 7.03 6.88 2k8eA10 ASN 29 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.62 2k8eA10 GLN 30 H -0.11 -0.12 -0.46 -0.55 8.47 7.24 2k8eA10 GLN 30 HA -0.02 0.22 0.36 -0.75 4.36 4.16 2k8eA10 GLN 30 HB2 -0.05 -0.16 0.03 -0.04 2.15 1.93 2k8eA10 GLN 30 HB3 -0.00 0.02 -0.16 -0.04 2.02 1.83 2k8eA10 GLN 30 HG2 -0.03 -0.06 -0.18 -0.04 2.40 2.09 2k8eA10 GLN 30 HG3 -0.02 -0.02 -0.10 -0.04 2.39 2.21 2k8eA10 GLN 30 HE21 0.01 -0.01 -0.31 -0.04 6.97 6.61 2k8eA10 GLN 30 HE22 0.05 -0.06 -0.30 -0.04 7.69 7.35 2k8eA10 PHE 31 H 0.29 0.47 0.25 -0.55 8.34 8.79 2k8eA10 PHE 31 HA 0.09 0.19 0.48 -0.75 4.62 4.63 2k8eA10 PHE 31 HB2 0.18 -0.09 0.01 -0.04 3.15 3.21 2k8eA10 PHE 31 HB3 0.15 -0.00 -0.03 -0.04 3.06 3.14 2k8eA10 PHE 31 HD2 0.08 0.00 -0.20 -0.04 7.28 7.12 2k8eA10 PHE 31 HE2 0.04 0.07 -0.06 -0.04 7.38 7.40 2k8eA10 PHE 31 HZ 0.03 0.02 0.01 -0.04 7.32 7.34 2k8eA10 ARG 32 H 0.17 0.67 0.25 -0.55 8.46 9.00 2k8eA10 ARG 32 HA 0.09 0.14 0.72 -0.75 4.34 4.54 2k8eA10 ARG 32 HB2 -0.05 -0.03 -0.32 -0.04 1.90 1.46 2k8eA10 ARG 32 HB3 0.00 -0.05 -0.09 -0.04 1.80 1.61 2k8eA10 ARG 32 HG2 -0.07 -0.07 -0.49 -0.04 1.67 1.00 2k8eA10 ARG 32 HG3 -0.18 0.22 -0.33 -0.04 1.67 1.34 2k8eA10 ARG 32 HD2 -0.10 0.03 -0.15 -0.04 3.22 2.96 2k8eA10 ARG 32 HD3 -0.10 -0.08 -0.21 -0.04 3.22 2.79 2k8eA10 PHE 33 H -0.03 0.17 0.11 -0.55 8.34 8.04 2k8eA10 PHE 33 HA 0.16 0.29 1.01 -0.75 4.62 5.33 2k8eA10 PHE 33 HB2 0.28 0.03 -0.15 -0.04 3.15 3.27 2k8eA10 PHE 33 HB3 0.15 -0.04 -0.01 -0.04 3.06 3.12 2k8eA10 PHE 33 HD2 0.34 -0.04 -0.11 -0.04 7.28 7.44 2k8eA10 PHE 33 HE2 0.21 -0.01 0.03 -0.04 7.38 7.58 2k8eA10 PHE 33 HZ 0.14 0.03 -0.28 -0.04 7.32 7.18 2k8eA10 VAL 34 H 0.19 0.58 0.30 -0.55 8.24 8.76 2k8eA10 VAL 34 HA 0.00 0.08 0.98 -0.75 4.13 4.44 2k8eA10 VAL 34 HB -0.04 0.09 0.12 -0.04 2.12 2.25 2k8eA10 VAL 34 HG13 -0.02 0.00 -0.05 -0.04 0.97 0.85 2k8eA10 VAL 34 HG23 0.03 0.01 0.06 -0.04 0.95 1.01 2k8eA10 LEU 35 H -0.02 0.43 0.16 -0.55 8.37 8.40 2k8eA10 LEU 35 HA -0.50 0.19 0.89 -0.75 4.35 4.18 2k8eA10 LEU 35 HB2 -0.24 0.01 -0.04 -0.04 1.64 1.32 2k8eA10 LEU 35 HB3 -0.12 -0.09 0.09 -0.04 1.64 1.48 2k8eA10 LEU 35 HG -0.29 -0.09 -0.33 -0.04 1.64 0.89 2k8eA10 LEU 35 HD13 -1.14 0.08 -0.19 -0.04 0.93 -0.36 2k8eA10 LEU 35 HD23 -0.08 -0.01 -0.19 -0.04 0.89 0.58 2k8eA10 LYS 36 H -0.55 0.70 0.38 -0.55 8.42 8.38 2k8eA10 LYS 36 HA -0.34 0.06 0.86 -0.75 4.32 4.14 2k8eA10 LYS 36 HB2 -1.49 0.02 0.02 -0.04 1.87 0.38 2k8eA10 LYS 36 HB3 -0.84 -0.00 -0.19 -0.04 1.79 0.71 2k8eA10 LYS 36 HG2 -0.23 -0.06 -0.33 -0.04 1.46 0.80 2k8eA10 LYS 36 HG3 -0.28 -0.05 -0.24 -0.04 1.46 0.85 2k8eA10 LYS 36 HD2 0.01 -0.05 -0.07 -0.04 1.69 1.54 2k8eA10 LYS 36 HD3 -0.11 0.15 -0.05 -0.04 1.68 1.63 2k8eA10 LYS 36 HE2 0.03 -0.06 -0.03 -0.04 2.99 2.88 2k8eA10 LYS 36 HE3 0.13 -0.02 -0.00 -0.04 2.99 3.06 2k8eA10 ALA 37 H -0.31 0.57 0.18 -0.55 8.40 8.29 2k8eA10 ALA 37 HA -0.22 0.21 0.72 -0.75 4.34 4.29 2k8eA10 ALA 37 HB3 -0.12 -0.00 0.13 -0.04 1.41 1.37 2k8eA10 GLY 38 H -0.05 0.23 0.15 -0.55 8.43 8.22 2k8eA10 GLY 38 HA2 0.36 0.11 0.53 -0.51 4.01 4.50 2k8eA10 GLY 38 HA3 0.12 0.12 0.40 -0.51 4.01 4.14 2k8eA10 ASN 39 H -0.03 -0.00 -0.26 -0.55 8.53 7.68 2k8eA10 ASN 39 HA 0.06 0.15 0.41 -0.75 4.76 4.63 2k8eA10 ASN 39 HB2 -0.04 -0.10 0.01 -0.04 2.88 2.70 2k8eA10 ASN 39 HB3 -0.00 0.07 0.07 -0.04 2.79 2.89 2k8eA10 ASN 39 HD21 0.01 0.05 0.02 -0.04 7.03 7.06 2k8eA10 ASN 39 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.71 2k8eA10 GLY 40 H -0.16 0.31 -0.60 -0.55 8.43 7.43 2k8eA10 GLY 40 HA2 -0.12 0.07 0.22 -0.51 4.01 3.67 2k8eA10 GLY 40 HA3 0.16 0.16 0.59 -0.51 4.01 4.41 2k8eA10 GLU 41 H -0.09 -0.06 -0.40 -0.55 8.60 7.50 2k8eA10 GLU 41 HA -0.03 0.13 0.51 -0.75 4.29 4.14 2k8eA10 GLU 41 HB2 -0.02 0.05 -0.03 -0.04 2.09 2.06 2k8eA10 GLU 41 HB3 -0.05 -0.09 -0.01 -0.04 1.99 1.79 2k8eA10 GLU 41 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.23 2k8eA10 GLU 41 HG3 0.03 0.16 -0.22 -0.04 2.34 2.27 2k8eA10 THR 42 H -0.04 0.15 0.16 -0.55 8.28 8.00 2k8eA10 THR 42 HA -0.14 0.12 0.66 -0.75 4.39 4.27 2k8eA10 THR 42 HB -0.04 -0.03 0.13 -0.04 4.32 4.34 2k8eA10 THR 42 HG23 -0.07 0.01 -0.14 -0.04 1.22 0.97 2k8eA10 ILE 43 H -0.10 0.57 0.43 -0.55 8.25 8.60 2k8eA10 ILE 43 HA 0.16 0.11 0.69 -0.75 4.18 4.39 2k8eA10 ILE 43 HB 0.11 0.00 0.05 -0.04 1.89 2.01 2k8eA10 ILE 43 HG12 -0.15 0.11 -0.32 -0.04 1.49 1.09 2k8eA10 ILE 43 HG13 -0.03 0.04 -0.33 -0.04 1.21 0.85 2k8eA10 ILE 43 HG23 -0.06 0.01 -0.09 -0.04 0.93 0.74 2k8eA10 ILE 43 HD13 -0.12 -0.04 -0.43 -0.04 0.88 0.26 2k8eA10 LEU 44 H -0.06 0.39 0.18 -0.55 8.37 8.33 2k8eA10 LEU 44 HA -0.11 0.09 0.44 -0.75 4.35 4.02 2k8eA10 LEU 44 HB2 0.07 0.07 -0.36 -0.04 1.64 1.38 2k8eA10 LEU 44 HB3 0.01 -0.08 -0.05 -0.04 1.64 1.48 2k8eA10 LEU 44 HG 0.02 -0.12 -0.27 -0.04 1.64 1.23 2k8eA10 LEU 44 HD13 0.04 0.07 -0.22 -0.04 0.93 0.78 2k8eA10 LEU 44 HD23 0.15 0.02 -0.14 -0.04 0.89 0.87 2k8eA10 THR 45 H -0.10 0.40 -0.13 -0.55 8.28 7.90 2k8eA10 THR 45 HA -0.09 0.05 0.95 -0.75 4.39 4.55 2k8eA10 THR 45 HB -0.12 0.14 0.16 -0.04 4.32 4.47 2k8eA10 THR 45 HG23 -0.10 0.04 -0.08 -0.04 1.22 1.03 2k8eA10 SER 46 H -0.26 0.36 0.21 -0.55 8.46 8.23 2k8eA10 SER 46 HA -0.19 -0.07 0.20 -0.75 4.49 3.68 2k8eA10 SER 46 HB2 -1.08 0.07 0.17 -0.04 3.95 3.06 2k8eA10 SER 46 HB3 -0.83 -0.05 0.14 -0.04 3.93 3.15 2k8eA10 GLU 47 H -0.28 0.14 0.00 -0.55 8.60 7.92 2k8eA10 GLU 47 HA -0.23 0.09 0.48 -0.75 4.29 3.89 2k8eA10 GLU 47 HB2 -0.47 0.05 0.02 -0.04 2.09 1.65 2k8eA10 GLU 47 HB3 -0.26 -0.02 0.08 -0.04 1.99 1.75 2k8eA10 GLU 47 HG2 -0.11 0.03 0.01 -0.04 2.34 2.22 2k8eA10 GLU 47 HG3 -0.09 -0.04 0.09 -0.04 2.34 2.26 2k8eA10 LEU 48 H -0.22 0.10 0.08 -0.55 8.37 7.79 2k8eA10 LEU 48 HA -0.14 0.14 0.42 -0.75 4.35 4.01 2k8eA10 LEU 48 HB2 -0.09 -0.02 0.12 -0.04 1.64 1.61 2k8eA10 LEU 48 HB3 -0.05 -0.01 -0.08 -0.04 1.64 1.45 2k8eA10 LEU 48 HG -0.06 -0.03 -0.03 -0.04 1.64 1.48 2k8eA10 LEU 48 HD13 -0.06 0.01 -0.16 -0.04 0.93 0.68 2k8eA10 LEU 48 HD23 -0.10 0.00 -0.02 -0.04 0.89 0.73 2k8eA10 TYR 49 H 0.04 0.58 0.17 -0.55 8.29 8.52 2k8eA10 TYR 49 HA 0.07 0.13 0.82 -0.75 4.56 4.82 2k8eA10 TYR 49 HB2 0.18 0.14 0.16 -0.04 3.06 3.50 2k8eA10 TYR 49 HB3 0.10 -0.15 0.13 -0.04 2.98 3.02 2k8eA10 TYR 49 HD2 0.11 0.04 0.02 -0.04 7.15 7.27 2k8eA10 TYR 49 HE2 0.06 -0.03 -0.00 -0.04 6.85 6.84 2k8eA10 THR 50 H 0.21 0.19 0.15 -0.55 8.28 8.27 2k8eA10 THR 50 HA 0.19 0.18 0.66 -0.75 4.39 4.67 2k8eA10 THR 50 HB 0.09 0.03 0.05 -0.04 4.32 4.45 2k8eA10 THR 50 HG23 0.09 -0.00 -0.02 -0.04 1.22 1.25 2k8eA10 SER 51 H 0.24 0.08 -0.16 -0.55 8.46 8.07 2k8eA10 SER 51 HA 0.01 0.25 0.83 -0.75 4.49 4.83 2k8eA10 SER 51 HB2 0.00 -0.06 0.07 -0.04 3.95 3.92 2k8eA10 SER 51 HB3 -0.06 -0.04 0.08 -0.04 3.93 3.87 2k8eA10 LYS 52 H -0.66 0.30 0.16 -0.55 8.42 7.66 2k8eA10 LYS 52 HA -0.60 0.11 0.47 -0.75 4.32 3.55 2k8eA10 LYS 52 HB2 -0.41 0.06 0.08 -0.04 1.87 1.56 2k8eA10 LYS 52 HB3 -1.23 0.09 0.12 -0.04 1.79 0.73 2k8eA10 LYS 52 HG2 -0.22 0.01 -0.19 -0.04 1.46 1.01 2k8eA10 LYS 52 HG3 -0.21 0.10 -0.00 -0.04 1.46 1.30 2k8eA10 LYS 52 HD2 -0.27 -0.29 0.16 -0.04 1.69 1.26 2k8eA10 LYS 52 HD3 -0.14 0.08 0.04 -0.04 1.68 1.61 2k8eA10 LYS 52 HE2 -0.48 0.00 0.09 -0.04 2.99 2.57 2k8eA10 LYS 52 HE3 -0.08 0.05 0.08 -0.04 2.99 2.99 2k8eA10 THR 53 H -0.20 0.11 -0.17 -0.55 8.28 7.47 2k8eA10 THR 53 HA -0.13 0.14 0.46 -0.75 4.39 4.11 2k8eA10 THR 53 HB -0.10 0.06 0.09 -0.04 4.32 4.33 2k8eA10 THR 53 HG23 -0.07 0.00 -0.04 -0.04 1.22 1.07 2k8eA10 SER 54 H -0.16 0.18 -0.33 -0.55 8.46 7.61 2k8eA10 SER 54 HA -0.22 0.11 0.46 -0.75 4.49 4.09 2k8eA10 SER 54 HB2 -0.23 0.11 0.11 -0.04 3.95 3.90 2k8eA10 SER 54 HB3 -0.27 0.05 0.08 -0.04 3.93 3.74 2k8eA10 ALA 55 H -0.23 0.22 -0.16 -0.55 8.40 7.68 2k8eA10 ALA 55 HA -0.02 0.11 0.60 -0.75 4.34 4.27 2k8eA10 ALA 55 HB3 0.21 0.06 0.05 -0.04 1.41 1.69 2k8eA10 GLU 56 H -0.17 0.32 -0.25 -0.55 8.60 7.96 2k8eA10 GLU 56 HA -0.19 0.08 0.47 -0.75 4.29 3.90 2k8eA10 GLU 56 HB2 -0.13 0.06 0.13 -0.04 2.09 2.10 2k8eA10 GLU 56 HB3 -0.13 0.11 0.21 -0.04 1.99 2.14 2k8eA10 GLU 56 HG2 -0.09 -0.01 0.00 -0.04 2.34 2.19 2k8eA10 GLU 56 HG3 -0.11 0.00 -0.17 -0.04 2.34 2.02 2k8eA10 LYS 57 H -0.15 0.49 -0.04 -0.55 8.42 8.17 2k8eA10 LYS 57 HA -0.09 0.08 0.51 -0.75 4.32 4.07 2k8eA10 LYS 57 HB2 -0.12 0.04 0.13 -0.04 1.87 1.88 2k8eA10 LYS 57 HB3 -0.06 -0.03 0.04 -0.04 1.79 1.70 2k8eA10 LYS 57 HG2 -0.09 0.24 0.15 -0.04 1.46 1.70 2k8eA10 LYS 57 HG3 -0.07 -0.04 0.02 -0.04 1.46 1.33 2k8eA10 LYS 57 HD2 -0.05 -0.01 0.03 -0.04 1.69 1.62 2k8eA10 LYS 57 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.56 2k8eA10 LYS 57 HE2 -0.06 -0.01 0.00 -0.04 2.99 2.89 2k8eA10 LYS 57 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.89 2k8eA10 GLY 58 H -0.15 0.26 -0.46 -0.55 8.43 7.53 2k8eA10 GLY 58 HA2 0.11 -0.01 0.38 -0.51 4.01 3.98 2k8eA10 GLY 58 HA3 0.21 0.13 0.36 -0.51 4.01 4.19 2k8eA10 ILE 59 H -0.32 0.49 -0.17 -0.55 8.25 7.69 2k8eA10 ILE 59 HA -0.33 0.05 0.47 -0.75 4.18 3.61 2k8eA10 ILE 59 HB -1.69 -0.01 0.08 -0.04 1.89 0.22 2k8eA10 ILE 59 HG12 -0.66 0.04 -0.09 -0.04 1.49 0.74 2k8eA10 ILE 59 HG13 -1.25 -0.02 0.02 -0.04 1.21 -0.08 2k8eA10 ILE 59 HG23 -0.45 0.05 0.08 -0.04 0.93 0.57 2k8eA10 ILE 59 HD13 -1.17 -0.02 -0.10 -0.04 0.88 -0.46 2k8eA10 ALA 60 H -0.18 0.36 -0.25 -0.55 8.40 7.78 2k8eA10 ALA 60 HA -0.10 0.07 0.48 -0.75 4.34 4.03 2k8eA10 ALA 60 HB3 -0.08 0.04 0.13 -0.04 1.41 1.46 2k8eA10 SER 61 H -0.02 0.38 -0.37 -0.55 8.46 7.90 2k8eA10 SER 61 HA 0.02 0.04 0.44 -0.75 4.49 4.24 2k8eA10 SER 61 HB2 0.08 0.17 0.18 -0.04 3.95 4.34 2k8eA10 SER 61 HB3 0.06 -0.08 0.02 -0.04 3.93 3.90 2k8eA10 VAL 62 H 0.10 0.51 -0.01 -0.55 8.24 8.29 2k8eA10 VAL 62 HA 0.18 0.03 0.20 -0.75 4.13 3.80 2k8eA10 VAL 62 HB 0.29 -0.03 -0.06 -0.04 2.12 2.27 2k8eA10 VAL 62 HG13 0.36 0.06 -0.09 -0.04 0.97 1.27 2k8eA10 VAL 62 HG23 0.32 0.01 -0.02 -0.04 0.95 1.22 2k8eA10 ARG 63 H 0.04 0.41 -0.37 -0.55 8.46 7.99 2k8eA10 ARG 63 HA 0.13 0.08 0.15 -0.75 4.34 3.94 2k8eA10 ARG 63 HB2 -0.02 0.06 0.10 -0.04 1.90 2.00 2k8eA10 ARG 63 HB3 -0.01 0.06 0.10 -0.04 1.80 1.90 2k8eA10 ARG 63 HG2 0.03 -0.04 -0.22 -0.04 1.67 1.40 2k8eA10 ARG 63 HG3 0.06 -0.04 0.05 -0.04 1.67 1.69 2k8eA10 ARG 63 HD2 0.00 0.04 -0.05 -0.04 3.22 3.17 2k8eA10 ARG 63 HD3 -0.04 -0.04 -0.09 -0.04 3.22 3.01 2k8eA10 SER 64 H 0.04 0.35 -0.23 -0.55 8.46 8.06 2k8eA10 SER 64 HA 0.03 0.04 0.46 -0.75 4.49 4.26 2k8eA10 SER 64 HB2 0.01 0.07 0.17 -0.04 3.95 4.15 2k8eA10 SER 64 HB3 0.03 0.07 0.16 -0.04 3.93 4.15 2k8eA10 ASN 65 H 0.09 0.32 -0.48 -0.55 8.53 7.92 2k8eA10 ASN 65 HA 0.05 0.01 0.62 -0.75 4.76 4.69 2k8eA10 ASN 65 HB2 0.15 0.03 -0.03 -0.04 2.88 2.99 2k8eA10 ASN 65 HB3 0.13 -0.04 0.07 -0.04 2.79 2.92 2k8eA10 ASN 65 HD21 0.03 0.03 -0.10 -0.04 7.03 6.95 2k8eA10 ASN 65 HD22 0.03 -0.09 -0.06 -0.04 7.74 7.57 2k8eA10 SER 66 H 0.13 0.21 -0.48 -0.55 8.46 7.78 2k8eA10 SER 66 HA 0.29 -0.00 0.37 -0.75 4.49 4.39 2k8eA10 SER 66 HB2 0.10 0.12 0.11 -0.04 3.95 4.25 2k8eA10 SER 66 HB3 0.12 0.03 0.11 -0.04 3.93 4.15 2k8eA10 PRO 67 HA 0.04 0.07 0.43 -0.51 4.44 4.46 2k8eA10 PRO 67 HB2 0.00 -0.05 0.01 -0.04 2.28 2.21 2k8eA10 PRO 67 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 2k8eA10 PRO 67 HG2 0.02 0.07 0.01 -0.04 2.03 2.09 2k8eA10 PRO 67 HG3 0.02 0.01 0.06 -0.04 2.03 2.09 2k8eA10 PRO 67 HD2 0.06 0.09 -0.24 -0.04 3.68 3.55 2k8eA10 PRO 67 HD3 0.06 0.16 0.11 -0.04 3.65 3.95 2k8eA10 GLN 68 H 0.01 0.18 -0.80 -0.55 8.47 7.31 2k8eA10 GLN 68 HA -0.10 0.01 0.52 -0.75 4.36 4.04 2k8eA10 GLN 68 HB2 -0.05 0.13 0.23 -0.04 2.15 2.42 2k8eA10 GLN 68 HB3 -0.08 -0.12 0.13 -0.04 2.02 1.91 2k8eA10 GLN 68 HG2 0.00 0.24 0.17 -0.04 2.40 2.77 2k8eA10 GLN 68 HG3 -0.01 -0.03 0.05 -0.04 2.39 2.36 2k8eA10 GLN 68 HE21 0.00 0.20 0.04 -0.04 6.97 7.17 2k8eA10 GLN 68 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.57 2k8eA10 GLU 69 H -0.18 0.49 0.18 -0.55 8.60 8.54 2k8eA10 GLU 69 HA -1.11 0.16 0.46 -0.75 4.29 3.05 2k8eA10 GLU 69 HB2 -0.11 -0.03 0.07 -0.04 2.09 1.97 2k8eA10 GLU 69 HB3 -0.09 0.09 0.07 -0.04 1.99 2.02 2k8eA10 GLU 69 HG2 -0.10 0.10 0.19 -0.04 2.34 2.48 2k8eA10 GLU 69 HG3 -0.10 -0.04 -0.06 -0.04 2.34 2.09 2k8eA10 GLU 70 H -0.20 0.03 -0.19 -0.55 8.60 7.70 2k8eA10 GLU 70 HA -0.10 0.13 0.57 -0.75 4.29 4.13 2k8eA10 GLU 70 HB2 -0.07 -0.01 0.07 -0.04 2.09 2.03 2k8eA10 GLU 70 HB3 -0.08 -0.02 0.04 -0.04 1.99 1.89 2k8eA10 GLU 70 HG2 -0.04 0.02 0.03 -0.04 2.34 2.31 2k8eA10 GLU 70 HG3 -0.03 -0.02 -0.00 -0.04 2.34 2.24 2k8eA10 ARG 71 H -0.24 0.20 -0.37 -0.55 8.46 7.49 2k8eA10 ARG 71 HA -0.02 0.01 0.19 -0.75 4.34 3.76 2k8eA10 ARG 71 HB2 -0.05 -0.12 0.08 -0.04 1.90 1.77 2k8eA10 ARG 71 HB3 -0.07 0.28 0.14 -0.04 1.80 2.11 2k8eA10 ARG 71 HG2 0.04 -0.03 0.02 -0.04 1.67 1.66 2k8eA10 ARG 71 HG3 0.07 0.02 0.01 -0.04 1.67 1.73 2k8eA10 ARG 71 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.10 2k8eA10 ARG 71 HD3 0.03 -0.04 -0.11 -0.04 3.22 3.05 2k8eA10 TYR 72 H -0.40 0.22 -0.25 -0.55 8.29 7.31 2k8eA10 TYR 72 HA 0.07 0.15 1.10 -0.75 4.56 5.13 2k8eA10 TYR 72 HB2 0.17 -0.05 -0.23 -0.04 3.06 2.91 2k8eA10 TYR 72 HB3 0.12 -0.09 -0.06 -0.04 2.98 2.91 2k8eA10 TYR 72 HD2 0.03 -0.05 -0.11 -0.04 7.15 6.98 2k8eA10 TYR 72 HE2 -0.05 0.02 0.02 -0.04 6.85 6.80 2k8eA10 GLU 73 H 0.17 0.42 0.24 -0.55 8.60 8.89 2k8eA10 GLU 73 HA 0.07 0.16 0.62 -0.75 4.29 4.39 2k8eA10 GLU 73 HB2 0.04 -0.09 0.16 -0.04 2.09 2.17 2k8eA10 GLU 73 HB3 0.02 0.01 -0.08 -0.04 1.99 1.91 2k8eA10 GLU 73 HG2 0.03 0.06 -0.06 -0.04 2.34 2.33 2k8eA10 GLU 73 HG3 0.06 0.06 -0.08 -0.04 2.34 2.34 2k8eA10 LYS 74 H 0.09 0.25 0.17 -0.55 8.42 8.37 2k8eA10 LYS 74 HA 0.13 0.14 0.94 -0.75 4.32 4.78 2k8eA10 LYS 74 HB2 0.08 -0.03 0.04 -0.04 1.87 1.92 2k8eA10 LYS 74 HB3 0.07 0.01 0.07 -0.04 1.79 1.90 2k8eA10 LYS 74 HG2 0.02 -0.02 0.05 -0.04 1.46 1.48 2k8eA10 LYS 74 HG3 0.05 0.06 0.19 -0.04 1.46 1.72 2k8eA10 LYS 74 HD2 0.03 -0.01 0.18 -0.04 1.69 1.84 2k8eA10 LYS 74 HD3 0.03 -0.03 0.03 -0.04 1.68 1.67 2k8eA10 LYS 74 HE2 0.01 0.05 0.07 -0.04 2.99 3.07 2k8eA10 LYS 74 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 2k8eA10 LYS 75 H -0.19 0.57 0.38 -0.55 8.42 8.63 2k8eA10 LYS 75 HA -0.06 0.14 0.78 -0.75 4.32 4.42 2k8eA10 LYS 75 HB2 -0.19 0.04 -0.17 -0.04 1.87 1.51 2k8eA10 LYS 75 HB3 -0.83 -0.06 -0.07 -0.04 1.79 0.78 2k8eA10 LYS 75 HG2 -0.07 0.07 -0.15 -0.04 1.46 1.28 2k8eA10 LYS 75 HG3 -0.05 0.01 0.02 -0.04 1.46 1.40 2k8eA10 LYS 75 HD2 0.05 -0.05 -0.09 -0.04 1.69 1.56 2k8eA10 LYS 75 HD3 0.04 0.00 -0.05 -0.04 1.68 1.64 2k8eA10 LYS 75 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.88 2k8eA10 LYS 75 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.93 2k8eA10 THR 76 H -0.01 0.18 0.14 -0.55 8.28 8.04 2k8eA10 THR 76 HA -0.00 0.23 0.97 -0.75 4.39 4.83 2k8eA10 THR 76 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 2k8eA10 THR 76 HG23 -0.33 0.06 -0.19 -0.04 1.22 0.72 2k8eA10 ALA 77 H 0.15 0.61 0.21 -0.55 8.40 8.82 2k8eA10 ALA 77 HA 0.15 0.11 0.51 -0.75 4.34 4.36 2k8eA10 ALA 77 HB3 -0.07 -0.02 0.07 -0.04 1.41 1.35 2k8eA10 SER 78 H -0.02 0.17 0.15 -0.55 8.46 8.22 2k8eA10 SER 78 HA -0.02 0.16 0.40 -0.75 4.49 4.28 2k8eA10 SER 78 HB2 -0.02 0.05 0.10 -0.04 3.95 4.04 2k8eA10 SER 78 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 2k8eA10 ASN 79 H -0.06 -0.01 -0.39 -0.55 8.53 7.52 2k8eA10 ASN 79 HA -0.05 0.20 0.60 -0.75 4.76 4.75 2k8eA10 ASN 79 HB2 -0.06 -0.02 0.02 -0.04 2.88 2.78 2k8eA10 ASN 79 HB3 -0.08 -0.05 -0.01 -0.04 2.79 2.62 2k8eA10 ASN 79 HD21 -0.04 -0.01 0.00 -0.04 7.03 6.95 2k8eA10 ASN 79 HD22 -0.03 0.01 0.02 -0.04 7.74 7.69 2k8eA10 GLY 80 H -0.09 0.36 -0.52 -0.55 8.43 7.64 2k8eA10 GLY 80 HA2 -0.18 0.07 0.24 -0.51 4.01 3.62 2k8eA10 GLY 80 HA3 -0.12 0.06 0.37 -0.51 4.01 3.82 2k8eA10 LYS 81 H -0.16 -0.14 -0.51 -0.55 8.42 7.06 2k8eA10 LYS 81 HA -0.21 0.26 0.57 -0.75 4.32 4.19 2k8eA10 LYS 81 HB2 -0.08 -0.19 -0.10 -0.04 1.87 1.45 2k8eA10 LYS 81 HB3 -0.02 0.13 -0.27 -0.04 1.79 1.58 2k8eA10 LYS 81 HG2 -0.07 0.07 -0.23 -0.04 1.46 1.18 2k8eA10 LYS 81 HG3 -0.05 -0.03 -0.16 -0.04 1.46 1.18 2k8eA10 LYS 81 HD2 0.03 -0.03 -0.30 -0.04 1.69 1.34 2k8eA10 LYS 81 HD3 -0.03 0.10 -0.13 -0.04 1.68 1.58 2k8eA10 LYS 81 HE2 -0.01 -0.05 -0.07 -0.04 2.99 2.82 2k8eA10 LYS 81 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.88 2k8eA10 PHE 82 H 0.18 0.62 0.17 -0.55 8.34 8.75 2k8eA10 PHE 82 HA 0.14 0.20 0.79 -0.75 4.62 5.00 2k8eA10 PHE 82 HB2 0.15 -0.01 0.01 -0.04 3.15 3.26 2k8eA10 PHE 82 HB3 0.12 0.01 -0.02 -0.04 3.06 3.13 2k8eA10 PHE 82 HD2 0.07 0.05 -0.22 -0.04 7.28 7.13 2k8eA10 PHE 82 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.36 2k8eA10 PHE 82 HZ 0.03 -0.02 0.01 -0.04 7.32 7.29 2k8eA10 TYR 83 H 0.17 0.74 0.40 -0.55 8.29 9.05 2k8eA10 TYR 83 HA 0.14 0.15 0.67 -0.75 4.56 4.77 2k8eA10 TYR 83 HB2 -0.23 0.10 -0.21 -0.04 3.06 2.68 2k8eA10 TYR 83 HB3 -0.13 -0.14 -0.44 -0.04 2.98 2.23 2k8eA10 TYR 83 HD2 -0.08 0.02 -0.17 -0.04 7.15 6.88 2k8eA10 TYR 83 HE2 -0.03 -0.03 -0.28 -0.04 6.85 6.46 2k8eA10 PHE 84 H -0.33 0.22 0.15 -0.55 8.34 7.83 2k8eA10 PHE 84 HA -0.15 0.29 0.76 -0.75 4.62 4.77 2k8eA10 PHE 84 HB2 0.02 0.07 -0.22 -0.04 3.15 2.98 2k8eA10 PHE 84 HB3 0.02 0.01 -0.04 -0.04 3.06 3.00 2k8eA10 PHE 84 HD2 -0.05 -0.01 -0.23 -0.04 7.28 6.96 2k8eA10 PHE 84 HE2 0.00 0.00 -0.00 -0.04 7.38 7.35 2k8eA10 PHE 84 HZ 0.01 0.06 0.08 -0.04 7.32 7.42 2k8eA10 ASN 85 H 0.08 0.45 0.26 -0.55 8.53 8.78 2k8eA10 ASN 85 HA 0.07 0.12 1.10 -0.75 4.76 5.29 2k8eA10 ASN 85 HB2 0.09 -0.01 0.04 -0.04 2.88 2.97 2k8eA10 ASN 85 HB3 0.18 -0.01 0.02 -0.04 2.79 2.93 2k8eA10 ASN 85 HD21 0.09 -0.01 -0.08 -0.04 7.03 6.98 2k8eA10 ASN 85 HD22 0.07 0.02 -0.05 -0.04 7.74 7.75 2k8eA10 LEU 86 H 0.11 0.34 0.23 -0.55 8.37 8.51 2k8eA10 LEU 86 HA 0.23 0.19 0.93 -0.75 4.35 4.94 2k8eA10 LEU 86 HB2 0.23 0.02 -0.10 -0.04 1.64 1.76 2k8eA10 LEU 86 HB3 0.16 -0.02 0.16 -0.04 1.64 1.90 2k8eA10 LEU 86 HG 0.18 -0.09 -0.32 -0.04 1.64 1.37 2k8eA10 LEU 86 HD13 0.30 0.03 -0.13 -0.04 0.93 1.08 2k8eA10 LEU 86 HD23 0.24 -0.01 -0.17 -0.04 0.89 0.91 2k8eA10 LYS 87 H 0.13 0.42 0.22 -0.55 8.42 8.63 2k8eA10 LYS 87 HA 0.09 0.15 0.70 -0.75 4.32 4.51 2k8eA10 LYS 87 HB2 0.08 0.14 0.13 -0.04 1.87 2.18 2k8eA10 LYS 87 HB3 0.08 0.06 -0.01 -0.04 1.79 1.88 2k8eA10 LYS 87 HG2 0.09 -0.07 -0.14 -0.04 1.46 1.30 2k8eA10 LYS 87 HG3 0.09 0.02 -0.03 -0.04 1.46 1.49 2k8eA10 LYS 87 HD2 0.12 0.00 -0.19 -0.04 1.69 1.58 2k8eA10 LYS 87 HD3 0.09 -0.03 -0.37 -0.04 1.68 1.33 2k8eA10 LYS 87 HE2 0.07 -0.08 -0.13 -0.04 2.99 2.81 2k8eA10 LYS 87 HE3 0.07 -0.01 -0.06 -0.04 2.99 2.96 2k8eA10 ALA 88 H 0.07 0.44 0.19 -0.55 8.40 8.56 2k8eA10 ALA 88 HA 0.05 0.26 0.76 -0.75 4.34 4.64 2k8eA10 ALA 88 HB3 0.06 -0.03 0.05 -0.04 1.41 1.45 2k8eA10 ALA 89 H -0.01 0.20 0.13 -0.55 8.40 8.17 2k8eA10 ALA 89 HA -0.11 0.15 0.42 -0.75 4.34 4.04 2k8eA10 ALA 89 HB3 -0.05 0.03 0.10 -0.04 1.41 1.44 2k8eA10 ASN 90 H -0.04 0.02 -0.30 -0.55 8.53 7.66 2k8eA10 ASN 90 HA -0.08 0.18 0.41 -0.75 4.76 4.51 2k8eA10 ASN 90 HB2 0.03 -0.07 -0.01 -0.04 2.88 2.79 2k8eA10 ASN 90 HB3 0.03 0.06 0.11 -0.04 2.79 2.94 2k8eA10 ASN 90 HD21 0.02 -0.00 -0.02 -0.04 7.03 6.99 2k8eA10 ASN 90 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.70 2k8eA10 HIS 91 H -0.17 0.36 -0.71 -0.55 8.41 7.34 2k8eA10 HIS 91 HA 0.04 0.11 0.24 -0.75 4.63 4.26 2k8eA10 HIS 91 HB2 0.03 0.17 0.04 -0.04 3.26 3.46 2k8eA10 HIS 91 HB3 0.03 -0.04 0.16 -0.04 3.20 3.30 2k8eA10 HIS 91 HD2 0.02 -0.00 0.01 -0.04 6.97 6.96 2k8eA10 HIS 91 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 2k8eA10 GLN 92 H 0.07 -0.10 -0.53 -0.55 8.47 7.37 2k8eA10 GLN 92 HA 0.08 0.16 0.57 -0.75 4.36 4.42 2k8eA10 GLN 92 HB2 0.10 -0.11 -0.11 -0.04 2.15 1.99 2k8eA10 GLN 92 HB3 0.12 0.07 -0.05 -0.04 2.02 2.12 2k8eA10 GLN 92 HG2 0.09 0.04 -0.07 -0.04 2.40 2.41 2k8eA10 GLN 92 HG3 0.08 0.21 -0.21 -0.04 2.39 2.43 2k8eA10 GLN 92 HE21 0.08 0.05 -0.02 -0.04 6.97 7.04 2k8eA10 GLN 92 HE22 0.08 -0.04 -0.01 -0.04 7.69 7.68 2k8eA10 ILE 93 H 0.06 0.15 0.12 -0.55 8.25 8.03 2k8eA10 ILE 93 HA 0.08 0.34 0.87 -0.75 4.18 4.72 2k8eA10 ILE 93 HB 0.00 -0.02 0.15 -0.04 1.89 1.98 2k8eA10 ILE 93 HG12 0.05 0.02 -0.03 -0.04 1.49 1.48 2k8eA10 ILE 93 HG13 0.03 0.00 -0.02 -0.04 1.21 1.18 2k8eA10 ILE 93 HG23 0.01 0.00 -0.19 -0.04 0.93 0.71 2k8eA10 ILE 93 HD13 0.07 0.01 -0.20 -0.04 0.88 0.72 2k8eA10 ILE 94 H 0.12 0.56 0.19 -0.55 8.25 8.56 2k8eA10 ILE 94 HA 0.25 0.09 0.76 -0.75 4.18 4.52 2k8eA10 ILE 94 HB 0.27 0.09 0.09 -0.04 1.89 2.30 2k8eA10 ILE 94 HG12 0.14 0.07 -0.25 -0.04 1.49 1.40 2k8eA10 ILE 94 HG13 0.17 0.04 -0.25 -0.04 1.21 1.13 2k8eA10 ILE 94 HG23 0.17 -0.02 -0.07 -0.04 0.93 0.97 2k8eA10 ILE 94 HD13 0.13 -0.00 -0.31 -0.04 0.88 0.66 2k8eA10 GLY 95 H 0.08 0.16 -0.03 -0.55 8.43 8.09 2k8eA10 GLY 95 HA2 -0.04 0.07 0.01 -0.51 4.01 3.54 2k8eA10 GLY 95 HA3 0.08 0.09 0.29 -0.51 4.01 3.96 2k8eA10 SER 96 H -0.06 0.68 0.16 -0.55 8.46 8.68 2k8eA10 SER 96 HA -0.03 0.14 1.08 -0.75 4.49 4.92 2k8eA10 SER 96 HB2 -0.03 0.09 0.04 -0.04 3.95 4.02 2k8eA10 SER 96 HB3 0.00 -0.08 0.07 -0.04 3.93 3.88 2k8eA10 SER 97 H -0.26 0.61 0.32 -0.55 8.46 8.57 2k8eA10 SER 97 HA -0.26 -0.02 0.61 -0.75 4.49 4.06 2k8eA10 SER 97 HB2 -1.07 0.13 0.21 -0.04 3.95 3.17 2k8eA10 SER 97 HB3 -0.96 -0.24 0.19 -0.04 3.93 2.88 2k8eA10 GLN 98 H -0.33 0.13 0.05 -0.55 8.47 7.77 2k8eA10 GLN 98 HA -0.31 0.09 0.54 -0.75 4.36 3.92 2k8eA10 GLN 98 HB2 -0.40 0.02 -0.03 -0.04 2.15 1.71 2k8eA10 GLN 98 HB3 -0.26 0.01 0.01 -0.04 2.02 1.74 2k8eA10 GLN 98 HG2 -0.18 -0.01 -0.02 -0.04 2.40 2.15 2k8eA10 GLN 98 HG3 -0.15 0.01 -0.02 -0.04 2.39 2.19 2k8eA10 GLN 98 HE21 -0.18 -0.09 -0.22 -0.04 6.97 6.43 2k8eA10 GLN 98 HE22 -0.16 0.05 -0.18 -0.04 7.69 7.36 2k8eA10 MET 99 H -0.32 0.09 0.05 -0.55 8.47 7.75 2k8eA10 MET 99 HA -0.09 0.11 0.14 -0.75 4.52 3.92 2k8eA10 MET 99 HB2 -0.08 -0.01 -0.22 -0.04 2.15 1.80 2k8eA10 MET 99 HB3 -0.36 0.00 -0.05 -0.04 2.03 1.58 2k8eA10 MET 99 HG2 -0.22 -0.02 0.07 -0.04 2.63 2.42 2k8eA10 MET 99 HG3 -0.13 0.04 0.01 -0.04 2.56 2.43 2k8eA10 MET 99 HE3 -0.10 0.01 -0.01 -0.04 2.10 1.96 2k8eA10 TYR 100 H 0.08 0.62 0.20 -0.55 8.29 8.64 2k8eA10 TYR 100 HA 0.04 0.07 0.58 -0.75 4.56 4.50 2k8eA10 TYR 100 HB2 0.15 0.17 0.07 -0.04 3.06 3.41 2k8eA10 TYR 100 HB3 0.09 -0.21 0.09 -0.04 2.98 2.90 2k8eA10 TYR 100 HD2 0.10 0.01 0.03 -0.04 7.15 7.24 2k8eA10 TYR 100 HE2 0.03 -0.02 0.03 -0.04 6.85 6.85 2k8eA10 ALA 101 H 0.20 0.09 0.17 -0.55 8.40 8.32 2k8eA10 ALA 101 HA 0.11 0.15 0.47 -0.75 4.34 4.32 2k8eA10 ALA 101 HB3 0.08 0.00 0.11 -0.04 1.41 1.57 2k8eA10 THR 102 H 0.15 0.01 0.09 -0.55 8.28 7.98 2k8eA10 THR 102 HA 0.11 0.18 0.46 -0.75 4.39 4.39 2k8eA10 THR 102 HB 0.01 -0.06 0.11 -0.04 4.32 4.34 2k8eA10 THR 102 HG23 0.04 0.04 0.05 -0.04 1.22 1.31 2k8eA10 ALA 103 H -0.02 0.22 0.22 -0.55 8.40 8.27 2k8eA10 ALA 103 HA -0.68 0.17 0.46 -0.75 4.34 3.54 2k8eA10 ALA 103 HB3 -0.45 0.05 0.11 -0.04 1.41 1.09 2k8eA10 GLN 104 H -0.07 0.06 -0.13 -0.55 8.47 7.78 2k8eA10 GLN 104 HA -0.09 0.15 0.49 -0.75 4.36 4.16 2k8eA10 GLN 104 HB2 -0.05 0.07 0.05 -0.04 2.15 2.17 2k8eA10 GLN 104 HB3 -0.05 0.05 0.09 -0.04 2.02 2.07 2k8eA10 GLN 104 HG2 -0.03 -0.12 0.04 -0.04 2.40 2.24 2k8eA10 GLN 104 HG3 -0.05 0.04 -0.15 -0.04 2.39 2.19 2k8eA10 GLN 104 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.84 2k8eA10 GLN 104 HE22 -0.02 0.05 -0.01 -0.04 7.69 7.67 2k8eA10 SER 105 H -0.04 0.13 -0.35 -0.55 8.46 7.65 2k8eA10 SER 105 HA -0.15 0.04 0.28 -0.75 4.49 3.90 2k8eA10 SER 105 HB2 -0.12 -0.07 0.08 -0.04 3.95 3.80 2k8eA10 SER 105 HB3 -0.06 0.19 0.03 -0.04 3.93 4.05 2k8eA10 ARG 106 H 0.01 0.18 -0.51 -0.55 8.46 7.58 2k8eA10 ARG 106 HA 0.30 0.12 0.42 -0.75 4.34 4.42 2k8eA10 ARG 106 HB2 0.18 0.00 0.01 -0.04 1.90 2.05 2k8eA10 ARG 106 HB3 -0.06 0.23 0.14 -0.04 1.80 2.06 2k8eA10 ARG 106 HG2 0.04 -0.01 -0.21 -0.04 1.67 1.44 2k8eA10 ARG 106 HG3 0.22 0.05 -0.11 -0.04 1.67 1.79 2k8eA10 ARG 106 HD2 0.10 0.03 -0.14 -0.04 3.22 3.17 2k8eA10 ARG 106 HD3 0.27 -0.02 -0.10 -0.04 3.22 3.33 2k8eA10 GLU 107 H -0.06 0.30 -0.10 -0.55 8.60 8.18 2k8eA10 GLU 107 HA -0.09 0.09 0.32 -0.75 4.29 3.86 2k8eA10 GLU 107 HB2 -0.07 0.06 0.13 -0.04 2.09 2.16 2k8eA10 GLU 107 HB3 -0.06 0.01 0.06 -0.04 1.99 1.95 2k8eA10 GLU 107 HG2 -0.06 0.02 0.03 -0.04 2.34 2.29 2k8eA10 GLU 107 HG3 -0.09 0.08 0.11 -0.04 2.34 2.40 2k8eA10 THR 108 H -0.09 0.51 -0.08 -0.55 8.28 8.07 2k8eA10 THR 108 HA -0.08 0.07 0.50 -0.75 4.39 4.12 2k8eA10 THR 108 HB -0.12 -0.01 0.05 -0.04 4.32 4.20 2k8eA10 THR 108 HG23 -0.08 -0.01 -0.06 -0.04 1.22 1.03 2k8eA10 GLY 109 H -0.11 0.36 -0.41 -0.55 8.43 7.72 2k8eA10 GLY 109 HA2 -0.05 -0.04 0.50 -0.51 4.01 3.91 2k8eA10 GLY 109 HA3 0.05 0.21 0.32 -0.51 4.01 4.08 2k8eA10 ILE 110 H -0.40 0.40 -0.16 -0.55 8.25 7.54 2k8eA10 ILE 110 HA -0.67 0.08 0.46 -0.75 4.18 3.29 2k8eA10 ILE 110 HB -0.14 0.13 0.18 -0.04 1.89 2.03 2k8eA10 ILE 110 HG12 -0.29 0.31 0.04 -0.04 1.49 1.51 2k8eA10 ILE 110 HG13 -0.07 -0.05 -0.01 -0.04 1.21 1.03 2k8eA10 ILE 110 HG23 0.12 0.01 -0.06 -0.04 0.93 0.95 2k8eA10 ILE 110 HD13 -0.22 -0.00 -0.06 -0.04 0.88 0.56 2k8eA10 ALA 111 H -0.14 0.41 -0.26 -0.55 8.40 7.86 2k8eA10 ALA 111 HA -0.03 0.08 0.38 -0.75 4.34 4.01 2k8eA10 ALA 111 HB3 -0.05 0.03 0.11 -0.04 1.41 1.45 2k8eA10 SER 112 H -0.12 0.29 -0.34 -0.55 8.46 7.75 2k8eA10 SER 112 HA -0.06 -0.01 0.31 -0.75 4.49 3.99 2k8eA10 SER 112 HB2 -0.07 0.17 0.14 -0.04 3.95 4.14 2k8eA10 SER 112 HB3 -0.06 0.08 0.18 -0.04 3.93 4.09 2k8eA10 VAL 113 H -0.14 0.66 -0.07 -0.55 8.24 8.14 2k8eA10 VAL 113 HA -0.04 -0.05 0.27 -0.75 4.13 3.55 2k8eA10 VAL 113 HB -0.31 0.17 0.05 -0.04 2.12 1.99 2k8eA10 VAL 113 HG13 -0.01 -0.00 -0.15 -0.04 0.97 0.77 2k8eA10 VAL 113 HG23 0.15 -0.01 -0.10 -0.04 0.95 0.95 2k8eA10 LYS 114 H -0.04 0.26 -0.52 -0.55 8.42 7.57 2k8eA10 LYS 114 HA 0.12 0.15 0.24 -0.75 4.32 4.08 2k8eA10 LYS 114 HB2 0.11 0.23 0.13 -0.04 1.87 2.30 2k8eA10 LYS 114 HB3 0.02 0.05 0.10 -0.04 1.79 1.92 2k8eA10 LYS 114 HG2 0.04 -0.08 -0.17 -0.04 1.46 1.21 2k8eA10 LYS 114 HG3 0.08 0.15 -0.08 -0.04 1.46 1.57 2k8eA10 LYS 114 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.58 2k8eA10 LYS 114 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 2k8eA10 LYS 114 HE2 0.06 0.04 -0.01 -0.04 2.99 3.03 2k8eA10 LYS 114 HE3 0.09 0.12 -0.10 -0.04 2.99 3.06 2k8eA10 ALA 115 H 0.00 0.35 -0.24 -0.55 8.40 7.97 2k8eA10 ALA 115 HA 0.03 0.12 0.63 -0.75 4.34 4.37 2k8eA10 ALA 115 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2k8eA10 ASN 116 H -0.01 0.56 0.08 -0.55 8.53 8.62 2k8eA10 ASN 116 HA 0.02 0.25 0.42 -0.75 4.76 4.70 2k8eA10 ASN 116 HB2 -0.10 0.04 -0.07 -0.04 2.88 2.71 2k8eA10 ASN 116 HB3 -0.13 -0.07 0.07 -0.04 2.79 2.63 2k8eA10 ASN 116 HD21 -0.01 -0.15 -0.10 -0.04 7.03 6.73 2k8eA10 ASN 116 HD22 0.00 0.31 -0.18 -0.04 7.74 7.83 2k8eA10 GLY 117 H 0.04 0.37 -0.30 -0.55 8.43 8.00 2k8eA10 GLY 117 HA2 0.24 -0.04 0.41 -0.51 4.01 4.11 2k8eA10 GLY 117 HA3 0.17 0.25 0.23 -0.51 4.01 4.15 2k8eA10 THR 118 H 0.11 0.24 -0.40 -0.55 8.28 7.68 2k8eA10 THR 118 HA 0.10 0.08 0.41 -0.75 4.39 4.22 2k8eA10 THR 118 HB 0.06 -0.06 0.11 -0.04 4.32 4.38 2k8eA10 THR 118 HG23 0.06 0.05 0.07 -0.04 1.22 1.36 2k8eA10 SER 119 H 0.19 0.19 -0.71 -0.55 8.46 7.58 2k8eA10 SER 119 HA 0.11 0.07 0.35 -0.75 4.49 4.26 2k8eA10 SER 119 HB2 0.18 -0.06 0.05 -0.04 3.95 4.08 2k8eA10 SER 119 HB3 0.14 0.12 0.08 -0.04 3.93 4.23 2k8eA10 GLN 120 H 0.41 0.24 -0.21 -0.55 8.47 8.36 2k8eA10 GLN 120 HA -0.42 0.01 0.18 -0.75 4.36 3.37 2k8eA10 GLN 120 HB2 -0.07 0.08 -0.20 -0.04 2.15 1.92 2k8eA10 GLN 120 HB3 -0.03 0.17 0.00 -0.04 2.02 2.11 2k8eA10 GLN 120 HG2 -0.18 -0.08 0.14 -0.04 2.40 2.24 2k8eA10 GLN 120 HG3 -0.29 -0.02 -0.03 -0.04 2.39 2.01 2k8eA10 GLN 120 HE21 -0.12 -0.06 0.02 -0.04 6.97 6.77 2k8eA10 GLN 120 HE22 -0.08 -0.01 0.00 -0.04 7.69 7.56 2k8eA10 THR 121 H 0.35 0.06 -0.50 -0.55 8.28 7.64 2k8eA10 THR 121 HA 0.10 0.11 0.24 -0.75 4.39 4.08 2k8eA10 THR 121 HB 0.27 -0.07 0.18 -0.04 4.32 4.66 2k8eA10 THR 121 HG23 0.09 -0.00 -0.09 -0.04 1.22 1.18 2k8eA10 VAL 122 H 0.05 0.33 0.30 -0.55 8.24 8.38 2k8eA10 VAL 122 HA 0.24 0.20 0.65 -0.75 4.13 4.46 2k8eA10 VAL 122 HB 0.08 -0.08 -0.08 -0.04 2.12 2.00 2k8eA10 VAL 122 HG13 -0.10 0.02 -0.12 -0.04 0.97 0.73 2k8eA10 VAL 122 HG23 -0.01 0.03 0.14 -0.04 0.95 1.06 2k8eA10 LYS 123 H 0.24 0.73 0.37 -0.55 8.42 9.20 2k8eA10 LYS 123 HA 0.06 0.12 0.78 -0.75 4.32 4.52 2k8eA10 LYS 123 HB2 0.18 0.01 0.26 -0.04 1.87 2.27 2k8eA10 LYS 123 HB3 0.05 -0.01 0.01 -0.04 1.79 1.81 2k8eA10 LYS 123 HG2 -0.18 -0.02 -0.01 -0.04 1.46 1.21 2k8eA10 LYS 123 HG3 -0.05 0.02 0.01 -0.04 1.46 1.39 2k8eA10 LYS 123 HD2 0.11 -0.03 -0.26 -0.04 1.69 1.47 2k8eA10 LYS 123 HD3 0.12 0.01 -0.02 -0.04 1.68 1.75 2k8eA10 LYS 123 HE2 -0.00 0.02 -0.07 -0.04 2.99 2.89 2k8eA10 LYS 123 HE3 -0.47 -0.03 -0.07 -0.04 2.99 2.38 2k8eA10 ASP 124 H 0.06 0.26 -0.01 -0.55 8.40 8.16 2k8eA10 ASP 124 HA 0.11 0.09 0.63 -0.75 4.63 4.70 2k8eA10 ASP 124 HB2 0.08 0.02 0.08 -0.04 2.71 2.85 2k8eA10 ASP 124 HB3 0.07 0.01 0.08 -0.04 2.70 2.82 2k8eA10 ASN 125 H 0.11 0.49 0.32 -0.55 8.53 8.90 2k8eA10 ASN 125 HA 0.06 0.11 0.59 -0.75 4.76 4.76 2k8eA10 ASN 125 HB2 0.10 0.06 -0.01 -0.04 2.88 2.99 2k8eA10 ASN 125 HB3 0.09 -0.03 -0.09 -0.04 2.79 2.72 2k8eA10 ASN 125 HD21 0.04 0.00 0.04 -0.04 7.03 7.07 2k8eA10 ASN 125 HD22 0.04 -0.09 0.22 -0.04 7.74 7.88 2k8eA10 THR 126 H 0.09 0.15 -0.24 -0.55 8.28 7.73 2k8eA10 THR 126 HA 0.04 -0.06 0.45 -0.75 4.39 4.06 2k8eA10 THR 126 HB 0.09 0.02 -0.04 -0.04 4.32 4.35 2k8eA10 THR 126 HG23 0.17 0.04 -0.31 -0.04 1.22 1.08 2k8eA10 GLY 127 H 0.02 0.22 0.31 -0.55 8.43 8.43 2k8eA10 GLY 127 HA2 0.01 0.04 0.35 -0.51 4.01 3.89 2k8eA10 GLY 127 HA3 0.01 0.04 0.38 -0.51 4.01 3.94 2k8eA10 SER 128 H 0.02 0.16 -0.03 -0.55 8.46 8.07 2k8eA10 SER 128 HA 0.02 0.18 0.64 -0.75 4.49 4.58 2k8eA10 SER 128 HB2 0.03 0.06 0.02 -0.04 3.95 4.02 2k8eA10 SER 128 HB3 0.03 0.00 0.05 -0.04 3.93 3.97 2k8eA10 ASN 129 H 0.01 0.11 0.02 -0.55 8.53 8.13 2k8eA10 ASN 129 HA 0.01 0.16 0.39 -0.75 4.76 4.57 2k8eA10 ASN 129 HB2 0.01 0.03 0.06 -0.04 2.88 2.93 2k8eA10 ASN 129 HB3 0.01 -0.00 0.08 -0.04 2.79 2.83 2k8eA10 ASN 129 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 2k8eA10 ASN 129 HD22 0.01 0.00 0.01 -0.04 7.74 7.72