============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 14 1.000 -50.020 6.773 -20.869 -99.200 -91.000 PHE 35 1.000 -50.859 -0.334 -24.577 -99.200 -91.000 PHE 69 1.000 -58.420 -22.130 -17.807 -99.200 -91.000 PHE 75 1.000 -47.591 -15.520 -12.079 -99.200 -91.000 HIS 78 0.900 -44.615 -19.115 -4.817 -99.200 -91.000 TRP 79 1.040 -50.314 -11.635 -5.430 -99.200 -91.000 TRP6 79 1.020 -50.193 -12.790 -3.378 -99.200 -91.000 HIS 80 0.900 -45.165 -13.640 -2.698 -99.200 -91.000 PHE 82 1.000 -42.809 -12.844 -11.076 -99.200 -91.000 HIS 85 0.900 -54.604 -10.864 -9.274 -99.200 -91.000 PHE 86 1.000 -51.079 -15.490 -15.654 -99.200 -91.000 PHE 88 1.000 -61.430 -17.878 -19.308 -99.200 -91.000 TYR 98 0.840 -57.438 -9.753 -13.640 -99.200 -91.000 PHE 111 1.000 -51.259 4.927 -16.293 -99.200 -91.000 HIS 121 0.900 -44.027 -10.039 -15.862 -99.200 -91.000 PHE 124 1.000 -42.194 -15.024 -20.653 -99.200 -91.000 TRP 125 1.040 -46.993 -14.937 -18.233 -99.200 -91.000 TRP6 125 1.020 -46.589 -17.137 -17.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kxyG1 MET 1 HA -0.00 -0.13 0.23 -0.75 4.52 3.86 3kxyG1 MET 1 HB2 -0.00 0.01 0.04 -0.04 2.15 2.16 3kxyG1 MET 1 HB3 -0.00 0.01 0.05 -0.04 2.03 2.04 3kxyG1 MET 1 HG2 -0.00 0.12 -0.21 -0.04 2.63 2.49 3kxyG1 MET 1 HG3 -0.00 -0.07 -0.03 -0.04 2.56 2.42 3kxyG1 MET 1 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.03 3kxyG1 ASP 2 H -0.00 0.03 0.09 -0.55 8.40 7.97 3kxyG1 ASP 2 HA -0.00 0.19 0.47 -0.75 4.63 4.54 3kxyG1 ASP 2 HB2 -0.00 -0.10 0.19 -0.04 2.71 2.75 3kxyG1 ASP 2 HB3 -0.00 0.12 0.13 -0.04 2.70 2.92 3kxyG1 LEU 3 H -0.00 0.17 0.19 -0.55 8.37 8.19 3kxyG1 LEU 3 HA -0.00 0.20 0.43 -0.75 4.35 4.22 3kxyG1 LEU 3 HB2 -0.00 0.12 0.15 -0.04 1.64 1.87 3kxyG1 LEU 3 HB3 -0.00 -0.06 0.15 -0.04 1.64 1.69 3kxyG1 LEU 3 HG -0.00 -0.06 -0.23 -0.04 1.64 1.31 3kxyG1 LEU 3 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 3kxyG1 LEU 3 HD23 0.00 0.00 -0.03 -0.04 0.89 0.82 3kxyG1 THR 4 H -0.00 0.11 -0.04 -0.55 8.28 7.80 3kxyG1 THR 4 HA -0.01 0.07 0.35 -0.75 4.39 4.04 3kxyG1 THR 4 HB -0.00 -0.02 0.07 -0.04 4.32 4.33 3kxyG1 THR 4 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.07 3kxyG1 SER 5 H -0.01 0.12 -0.32 -0.55 8.46 7.71 3kxyG1 SER 5 HA -0.01 0.06 0.44 -0.75 4.49 4.23 3kxyG1 SER 5 HB2 -0.01 0.06 0.01 -0.04 3.95 3.98 3kxyG1 SER 5 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.92 3kxyG1 LYS 6 H -0.01 0.30 -0.35 -0.55 8.42 7.80 3kxyG1 LYS 6 HA -0.01 0.07 0.45 -0.75 4.32 4.07 3kxyG1 LYS 6 HB2 -0.01 0.17 0.10 -0.04 1.87 2.09 3kxyG1 LYS 6 HB3 -0.01 0.04 0.10 -0.04 1.79 1.88 3kxyG1 LYS 6 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 3kxyG1 LYS 6 HG3 -0.00 0.04 0.00 -0.04 1.46 1.45 3kxyG1 LYS 6 HD2 -0.01 0.01 -0.12 -0.04 1.69 1.52 3kxyG1 LYS 6 HD3 -0.02 -0.10 -0.04 -0.04 1.68 1.48 3kxyG1 LYS 6 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 3kxyG1 LYS 6 HE3 -0.00 0.05 0.01 -0.04 2.99 3.00 3kxyG1 VAL 7 H -0.02 0.47 -0.15 -0.55 8.24 7.99 3kxyG1 VAL 7 HA -0.07 0.09 0.53 -0.75 4.13 3.93 3kxyG1 VAL 7 HB -0.04 0.08 0.09 -0.04 2.12 2.22 3kxyG1 VAL 7 HG13 -0.09 -0.02 -0.15 -0.04 0.97 0.67 3kxyG1 VAL 7 HG23 -0.03 0.04 -0.05 -0.04 0.95 0.87 3kxyG1 ASN 8 H -0.03 0.59 0.01 -0.55 8.53 8.56 3kxyG1 ASN 8 HA -0.03 0.01 0.50 -0.75 4.76 4.48 3kxyG1 ASN 8 HB2 -0.01 0.05 0.19 -0.04 2.88 3.06 3kxyG1 ASN 8 HB3 -0.01 0.02 0.06 -0.04 2.79 2.82 3kxyG1 ASN 8 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.93 3kxyG1 ASN 8 HD22 -0.01 -0.03 -0.10 -0.04 7.74 7.57 3kxyG1 ARG 9 H -0.02 0.38 -0.54 -0.55 8.46 7.72 3kxyG1 ARG 9 HA -0.01 0.05 0.51 -0.75 4.34 4.14 3kxyG1 ARG 9 HB2 -0.01 0.11 0.14 -0.04 1.90 2.10 3kxyG1 ARG 9 HB3 -0.02 0.21 0.12 -0.04 1.80 2.07 3kxyG1 ARG 9 HG2 -0.00 0.01 0.01 -0.04 1.67 1.65 3kxyG1 ARG 9 HG3 -0.00 -0.05 -0.09 -0.04 1.67 1.49 3kxyG1 ARG 9 HD2 0.00 -0.06 0.12 -0.04 3.22 3.24 3kxyG1 ARG 9 HD3 -0.00 0.01 0.05 -0.04 3.22 3.23 3kxyG1 LEU 10 H -0.05 0.30 -0.24 -0.55 8.37 7.84 3kxyG1 LEU 10 HA -0.03 0.03 0.50 -0.75 4.35 4.09 3kxyG1 LEU 10 HB2 -0.07 0.08 0.09 -0.04 1.64 1.70 3kxyG1 LEU 10 HB3 -0.17 0.13 0.13 -0.04 1.64 1.69 3kxyG1 LEU 10 HG -0.07 -0.10 -0.03 -0.04 1.64 1.39 3kxyG1 LEU 10 HD13 -0.07 0.04 -0.38 -0.04 0.93 0.48 3kxyG1 LEU 10 HD23 -0.57 -0.01 -0.29 -0.04 0.89 -0.02 3kxyG1 LEU 11 H -0.09 0.56 -0.10 -0.55 8.37 8.19 3kxyG1 LEU 11 HA -0.04 0.01 0.43 -0.75 4.35 4.00 3kxyG1 LEU 11 HB2 -0.03 0.12 0.05 -0.04 1.64 1.73 3kxyG1 LEU 11 HB3 0.02 -0.04 -0.14 -0.04 1.64 1.44 3kxyG1 LEU 11 HG -0.22 0.10 -0.08 -0.04 1.64 1.39 3kxyG1 LEU 11 HD13 -0.05 -0.03 -0.26 -0.04 0.93 0.55 3kxyG1 LEU 11 HD23 -0.32 -0.01 -0.14 -0.04 0.89 0.38 3kxyG1 ALA 12 H 0.00 0.34 -0.34 -0.55 8.40 7.86 3kxyG1 ALA 12 HA 0.03 0.02 0.59 -0.75 4.34 4.22 3kxyG1 ALA 12 HB3 0.01 0.05 0.14 -0.04 1.41 1.57 3kxyG1 GLU 13 H 0.03 0.39 -0.16 -0.55 8.60 8.32 3kxyG1 GLU 13 HA 0.03 0.07 0.49 -0.75 4.29 4.13 3kxyG1 GLU 13 HB2 0.03 0.06 0.14 -0.04 2.09 2.28 3kxyG1 GLU 13 HB3 0.05 0.05 0.15 -0.04 1.99 2.21 3kxyG1 GLU 13 HG2 0.07 -0.02 -0.16 -0.04 2.34 2.19 3kxyG1 GLU 13 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 3kxyG1 PHE 14 H 0.18 0.49 -0.18 -0.55 8.34 8.27 3kxyG1 PHE 14 HA 0.07 0.02 0.42 -0.75 4.62 4.37 3kxyG1 PHE 14 HB2 0.05 -0.01 0.08 -0.04 3.15 3.23 3kxyG1 PHE 14 HB3 0.00 0.06 0.11 -0.04 3.06 3.18 3kxyG1 PHE 14 HD2 0.17 0.02 -0.08 -0.04 7.28 7.35 3kxyG1 PHE 14 HE2 0.19 -0.00 -0.08 -0.04 7.38 7.44 3kxyG1 PHE 14 HZ 0.24 0.00 -0.08 -0.04 7.32 7.44 3kxyG1 ALA 15 H 0.09 0.44 -0.38 -0.55 8.40 8.01 3kxyG1 ALA 15 HA -0.19 -0.05 0.41 -0.75 4.34 3.75 3kxyG1 ALA 15 HB3 0.01 0.09 -0.06 -0.04 1.41 1.41 3kxyG1 GLY 16 H -0.02 0.46 -0.17 -0.55 8.43 8.16 3kxyG1 GLY 16 HA2 -0.03 0.05 0.32 -0.51 4.01 3.84 3kxyG1 GLY 16 HA3 -0.02 0.02 0.29 -0.51 4.01 3.80 3kxyG1 ARG 17 H -0.08 0.26 -0.62 -0.55 8.46 7.46 3kxyG1 ARG 17 HA -0.03 0.05 0.47 -0.75 4.34 4.08 3kxyG1 ARG 17 HB2 -0.10 0.11 0.11 -0.04 1.90 1.98 3kxyG1 ARG 17 HB3 -0.01 -0.07 0.03 -0.04 1.80 1.70 3kxyG1 ARG 17 HG2 0.02 -0.05 -0.03 -0.04 1.67 1.57 3kxyG1 ARG 17 HG3 0.03 0.43 0.09 -0.04 1.67 2.18 3kxyG1 ARG 17 HD2 0.09 -0.08 -0.07 -0.04 3.22 3.12 3kxyG1 ARG 17 HD3 0.13 -0.04 -0.03 -0.04 3.22 3.25 3kxyG1 ILE 18 H -0.24 0.35 -0.03 -0.55 8.25 7.77 3kxyG1 ILE 18 HA -0.09 0.13 0.62 -0.75 4.18 4.09 3kxyG1 ILE 18 HB -0.13 -0.05 0.08 -0.04 1.89 1.76 3kxyG1 ILE 18 HG12 -0.46 0.21 0.20 -0.04 1.49 1.40 3kxyG1 ILE 18 HG13 -0.18 -0.07 -0.15 -0.04 1.21 0.76 3kxyG1 ILE 18 HG23 -0.39 0.01 -0.02 -0.04 0.93 0.49 3kxyG1 ILE 18 HD13 -0.35 -0.03 -0.07 -0.04 0.88 0.39 3kxyG1 GLY 19 H -0.10 0.47 -0.07 -0.55 8.43 8.19 3kxyG1 GLY 19 HA2 -0.04 0.04 0.17 -0.51 4.01 3.67 3kxyG1 GLY 19 HA3 -0.04 0.13 0.73 -0.51 4.01 4.32 3kxyG1 LEU 20 H -0.08 0.25 0.07 -0.55 8.37 8.06 3kxyG1 LEU 20 HA -0.03 0.20 0.89 -0.75 4.35 4.65 3kxyG1 LEU 20 HB2 -0.05 -0.06 0.06 -0.04 1.64 1.55 3kxyG1 LEU 20 HB3 -0.02 0.03 0.03 -0.04 1.64 1.64 3kxyG1 LEU 20 HG -0.07 -0.01 -0.14 -0.04 1.64 1.38 3kxyG1 LEU 20 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.85 3kxyG1 LEU 20 HD23 -0.04 0.03 -0.02 -0.04 0.89 0.82 3kxyG1 PRO 21 HA -0.01 0.07 0.31 -0.51 4.44 4.30 3kxyG1 PRO 21 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.26 3kxyG1 PRO 21 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 3kxyG1 PRO 21 HG2 -0.01 0.01 0.10 -0.04 2.03 2.08 3kxyG1 PRO 21 HG3 -0.01 0.07 0.09 -0.04 2.03 2.13 3kxyG1 PRO 21 HD2 -0.02 0.07 0.22 -0.04 3.68 3.92 3kxyG1 PRO 21 HD3 -0.02 0.25 0.29 -0.04 3.65 4.13 3kxyG1 SER 22 H -0.00 0.23 -0.12 -0.55 8.46 8.02 3kxyG1 SER 22 HA 0.00 0.16 0.50 -0.75 4.49 4.40 3kxyG1 SER 22 HB2 0.01 -0.07 0.02 -0.04 3.95 3.87 3kxyG1 SER 22 HB3 0.00 0.15 -0.16 -0.04 3.93 3.88 3kxyG1 LEU 23 H 0.02 0.24 0.02 -0.55 8.37 8.11 3kxyG1 LEU 23 HA 0.03 0.06 0.53 -0.75 4.35 4.21 3kxyG1 LEU 23 HB2 0.07 0.10 -0.19 -0.04 1.64 1.59 3kxyG1 LEU 23 HB3 0.09 0.17 -0.07 -0.04 1.64 1.78 3kxyG1 LEU 23 HG 0.07 -0.06 -0.28 -0.04 1.64 1.32 3kxyG1 LEU 23 HD13 0.07 -0.01 0.02 -0.04 0.93 0.96 3kxyG1 LEU 23 HD23 0.28 -0.00 -0.09 -0.04 0.89 1.04 3kxyG1 SER 24 H 0.02 0.28 0.14 -0.55 8.46 8.35 3kxyG1 SER 24 HA 0.00 0.12 0.70 -0.75 4.49 4.55 3kxyG1 SER 24 HB2 0.00 -0.00 0.11 -0.04 3.95 4.02 3kxyG1 SER 24 HB3 0.00 0.07 -0.11 -0.04 3.93 3.86 3kxyG1 LEU 25 H -0.00 0.10 0.12 -0.55 8.37 8.03 3kxyG1 LEU 25 HA 0.01 0.24 0.52 -0.75 4.35 4.36 3kxyG1 LEU 25 HB2 -0.00 0.03 0.05 -0.04 1.64 1.68 3kxyG1 LEU 25 HB3 0.00 -0.17 -0.04 -0.04 1.64 1.38 3kxyG1 LEU 25 HG -0.01 -0.04 -0.14 -0.04 1.64 1.41 3kxyG1 LEU 25 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 3kxyG1 LEU 25 HD23 0.00 0.05 -0.36 -0.04 0.89 0.54 3kxyG1 ASP 26 H 0.01 0.07 0.35 -0.55 8.40 8.28 3kxyG1 ASP 26 HA 0.01 0.23 0.54 -0.75 4.63 4.65 3kxyG1 ASP 26 HB2 0.01 -0.32 0.25 -0.04 2.71 2.61 3kxyG1 ASP 26 HB3 0.01 -0.17 0.28 -0.04 2.70 2.77 3kxyG1 GLU 27 H 0.00 0.20 0.21 -0.55 8.60 8.47 3kxyG1 GLU 27 HA 0.00 0.16 0.62 -0.75 4.29 4.32 3kxyG1 GLU 27 HB2 0.00 -0.01 0.07 -0.04 2.09 2.12 3kxyG1 GLU 27 HB3 0.00 0.06 0.11 -0.04 1.99 2.12 3kxyG1 GLU 27 HG2 0.00 0.05 0.06 -0.04 2.34 2.42 3kxyG1 GLU 27 HG3 0.00 0.05 0.07 -0.04 2.34 2.42 3kxyG1 GLU 28 H 0.00 0.00 -0.07 -0.55 8.60 7.99 3kxyG1 GLU 28 HA 0.00 0.21 0.66 -0.75 4.29 4.41 3kxyG1 GLU 28 HB2 0.00 -0.07 0.03 -0.04 2.09 2.01 3kxyG1 GLU 28 HB3 0.00 0.06 0.07 -0.04 1.99 2.08 3kxyG1 GLU 28 HG2 0.00 -0.06 -0.04 -0.04 2.34 2.20 3kxyG1 GLU 28 HG3 0.00 0.03 0.01 -0.04 2.34 2.33 3kxyG1 GLY 29 H 0.00 0.13 -0.79 -0.55 8.43 7.23 3kxyG1 GLY 29 HA2 0.00 0.09 0.24 -0.51 4.01 3.84 3kxyG1 GLY 29 HA3 0.00 0.13 0.50 -0.51 4.01 4.13 3kxyG1 MET 30 H 0.01 -0.14 0.19 -0.55 8.47 7.99 3kxyG1 MET 30 HA 0.02 0.55 1.11 -0.75 4.52 5.44 3kxyG1 MET 30 HB2 0.01 -0.12 0.01 -0.04 2.15 2.01 3kxyG1 MET 30 HB3 0.02 0.05 0.04 -0.04 2.03 2.10 3kxyG1 MET 30 HG2 0.02 0.12 -0.08 -0.04 2.63 2.65 3kxyG1 MET 30 HG3 0.01 -0.04 -0.59 -0.04 2.56 1.90 3kxyG1 MET 30 HE3 0.02 0.01 -0.09 -0.04 2.10 2.00 3kxyG1 ALA 31 H 0.04 0.46 0.32 -0.55 8.40 8.67 3kxyG1 ALA 31 HA 0.03 0.08 0.64 -0.75 4.34 4.33 3kxyG1 ALA 31 HB3 0.04 0.06 -0.03 -0.04 1.41 1.44 3kxyG1 SER 32 H 0.03 0.20 0.21 -0.55 8.46 8.36 3kxyG1 SER 32 HA 0.06 0.31 1.30 -0.75 4.49 5.40 3kxyG1 SER 32 HB2 0.02 -0.03 0.06 -0.04 3.95 3.96 3kxyG1 SER 32 HB3 0.03 0.09 0.02 -0.04 3.93 4.03 3kxyG1 LEU 33 H 0.05 0.78 0.47 -0.55 8.37 9.12 3kxyG1 LEU 33 HA -0.08 0.17 0.87 -0.75 4.35 4.56 3kxyG1 LEU 33 HB2 -0.04 -0.01 0.03 -0.04 1.64 1.59 3kxyG1 LEU 33 HB3 -0.44 -0.01 0.05 -0.04 1.64 1.20 3kxyG1 LEU 33 HG 0.08 -0.08 -0.48 -0.04 1.64 1.13 3kxyG1 LEU 33 HD13 0.29 0.00 -0.12 -0.04 0.93 1.06 3kxyG1 LEU 33 HD23 0.02 0.04 -0.01 -0.04 0.89 0.89 3kxyG1 LEU 34 H -0.28 0.24 0.12 -0.55 8.37 7.91 3kxyG1 LEU 34 HA -0.03 0.22 0.89 -0.75 4.35 4.67 3kxyG1 LEU 34 HB2 -0.04 0.03 -0.19 -0.04 1.64 1.41 3kxyG1 LEU 34 HB3 -0.07 0.00 0.08 -0.04 1.64 1.61 3kxyG1 LEU 34 HG -0.01 -0.18 -0.34 -0.04 1.64 1.07 3kxyG1 LEU 34 HD13 0.04 0.05 -0.45 -0.04 0.93 0.52 3kxyG1 LEU 34 HD23 -0.01 0.03 -0.12 -0.04 0.89 0.75 3kxyG1 PHE 35 H 0.21 0.81 0.22 -0.55 8.34 9.02 3kxyG1 PHE 35 HA 0.03 0.14 0.82 -0.75 4.62 4.85 3kxyG1 PHE 35 HB2 0.03 0.06 0.18 -0.04 3.15 3.38 3kxyG1 PHE 35 HB3 0.03 0.03 0.03 -0.04 3.06 3.11 3kxyG1 PHE 35 HD2 0.04 0.13 -0.01 -0.04 7.28 7.40 3kxyG1 PHE 35 HE2 0.09 0.01 -0.08 -0.04 7.38 7.35 3kxyG1 PHE 35 HZ 0.12 0.00 -0.10 -0.04 7.32 7.31 3kxyG1 ASP 36 H 0.10 0.23 0.19 -0.55 8.40 8.38 3kxyG1 ASP 36 HA 0.05 0.07 0.33 -0.75 4.63 4.34 3kxyG1 ASP 36 HB2 0.09 0.06 -0.21 -0.04 2.71 2.61 3kxyG1 ASP 36 HB3 0.05 0.05 0.22 -0.04 2.70 2.99 3kxyG1 GLU 37 H 0.03 0.08 -0.68 -0.55 8.60 7.48 3kxyG1 GLU 37 HA 0.01 -0.02 0.09 -0.75 4.29 3.62 3kxyG1 GLU 37 HB2 0.02 0.21 -0.00 -0.04 2.09 2.28 3kxyG1 GLU 37 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 3kxyG1 GLU 37 HG2 0.00 0.00 -0.08 -0.04 2.34 2.22 3kxyG1 GLU 37 HG3 0.01 -0.14 -0.43 -0.04 2.34 1.75 3kxyG1 GLN 38 H 0.07 0.33 -0.46 -0.55 8.47 7.85 3kxyG1 GLN 38 HA 0.04 0.17 0.94 -0.75 4.36 4.75 3kxyG1 GLN 38 HB2 0.05 -0.02 0.03 -0.04 2.15 2.18 3kxyG1 GLN 38 HB3 0.04 -0.01 -0.02 -0.04 2.02 1.99 3kxyG1 GLN 38 HG2 0.02 -0.01 -0.08 -0.04 2.40 2.29 3kxyG1 GLN 38 HG3 0.03 0.28 -0.27 -0.04 2.39 2.39 3kxyG1 GLN 38 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.90 3kxyG1 GLN 38 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 3kxyG1 VAL 39 H 0.11 0.42 0.18 -0.55 8.24 8.41 3kxyG1 VAL 39 HA 0.07 0.30 0.94 -0.75 4.13 4.69 3kxyG1 VAL 39 HB 0.15 -0.11 0.18 -0.04 2.12 2.31 3kxyG1 VAL 39 HG13 0.06 0.06 -0.14 -0.04 0.97 0.91 3kxyG1 VAL 39 HG23 0.05 0.03 -0.06 -0.04 0.95 0.94 3kxyG1 GLY 40 H 0.07 0.24 0.20 -0.55 8.43 8.40 3kxyG1 GLY 40 HA2 0.10 0.21 0.90 -0.51 4.01 4.70 3kxyG1 GLY 40 HA3 0.06 -0.01 0.34 -0.51 4.01 3.89 3kxyG1 VAL 41 H 0.14 0.57 0.35 -0.55 8.24 8.75 3kxyG1 VAL 41 HA 0.10 0.36 1.14 -0.75 4.13 4.97 3kxyG1 VAL 41 HB 0.42 -0.10 0.06 -0.04 2.12 2.47 3kxyG1 VAL 41 HG13 0.10 0.03 -0.14 -0.04 0.97 0.93 3kxyG1 VAL 41 HG23 0.14 0.01 -0.21 -0.04 0.95 0.84 3kxyG1 THR 42 H 0.07 0.54 0.31 -0.55 8.28 8.65 3kxyG1 THR 42 HA 0.07 0.23 1.19 -0.75 4.39 5.13 3kxyG1 THR 42 HB 0.06 -0.07 0.05 -0.04 4.32 4.32 3kxyG1 THR 42 HG23 0.04 -0.00 -0.19 -0.04 1.22 1.02 3kxyG1 LEU 43 H 0.07 0.87 0.43 -0.55 8.37 9.19 3kxyG1 LEU 43 HA 0.08 0.32 1.00 -0.75 4.35 4.99 3kxyG1 LEU 43 HB2 0.06 -0.13 0.11 -0.04 1.64 1.65 3kxyG1 LEU 43 HB3 0.09 -0.00 0.02 -0.04 1.64 1.70 3kxyG1 LEU 43 HG 0.12 0.16 -0.00 -0.04 1.64 1.87 3kxyG1 LEU 43 HD13 0.13 -0.02 -0.13 -0.04 0.93 0.87 3kxyG1 LEU 43 HD23 0.20 0.01 -0.19 -0.04 0.89 0.87 3kxyG1 LEU 44 H 0.05 0.64 0.30 -0.55 8.37 8.81 3kxyG1 LEU 44 HA 0.02 0.28 1.06 -0.75 4.35 4.96 3kxyG1 LEU 44 HB2 0.03 -0.08 0.13 -0.04 1.64 1.68 3kxyG1 LEU 44 HB3 0.01 0.03 -0.03 -0.04 1.64 1.61 3kxyG1 LEU 44 HG 0.04 -0.03 -0.59 -0.04 1.64 1.01 3kxyG1 LEU 44 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 3kxyG1 LEU 44 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 3kxyG1 LEU 45 H 0.01 0.69 0.30 -0.55 8.37 8.83 3kxyG1 LEU 45 HA 0.02 0.12 0.91 -0.75 4.35 4.64 3kxyG1 LEU 45 HB2 0.00 -0.00 0.03 -0.04 1.64 1.63 3kxyG1 LEU 45 HB3 0.00 0.05 0.23 -0.04 1.64 1.88 3kxyG1 LEU 45 HG 0.00 -0.11 -0.33 -0.04 1.64 1.16 3kxyG1 LEU 45 HD13 0.00 0.02 -0.16 -0.04 0.93 0.74 3kxyG1 LEU 45 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.73 3kxyG1 LEU 46 H 0.01 0.63 0.26 -0.55 8.37 8.73 3kxyG1 LEU 46 HA 0.00 0.19 0.94 -0.75 4.35 4.73 3kxyG1 LEU 46 HB2 0.01 0.03 0.24 -0.04 1.64 1.88 3kxyG1 LEU 46 HB3 0.00 -0.11 0.11 -0.04 1.64 1.60 3kxyG1 LEU 46 HG 0.01 0.12 -0.06 -0.04 1.64 1.66 3kxyG1 LEU 46 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 3kxyG1 LEU 46 HD23 -0.00 0.03 -0.15 -0.04 0.89 0.72 3kxyG1 ALA 47 H 0.00 0.34 0.03 -0.55 8.40 8.22 3kxyG1 ALA 47 HA 0.00 0.04 0.33 -0.75 4.34 3.96 3kxyG1 ALA 47 HB3 0.00 0.02 0.08 -0.04 1.41 1.48 3kxyG1 GLU 48 H 0.00 0.05 -0.25 -0.55 8.60 7.86 3kxyG1 GLU 48 HA 0.00 0.12 0.42 -0.75 4.29 4.08 3kxyG1 GLU 48 HB2 -0.00 -0.01 0.03 -0.04 2.09 2.07 3kxyG1 GLU 48 HB3 -0.00 0.07 0.04 -0.04 1.99 2.06 3kxyG1 GLU 48 HG2 -0.00 0.07 0.03 -0.04 2.34 2.40 3kxyG1 GLU 48 HG3 -0.00 0.00 0.03 -0.04 2.34 2.34 3kxyG1 ARG 49 H 0.00 0.05 -0.13 -0.55 8.46 7.83 3kxyG1 ARG 49 HA 0.00 0.19 0.62 -0.75 4.34 4.41 3kxyG1 ARG 49 HB2 0.01 -0.01 -0.01 -0.04 1.90 1.84 3kxyG1 ARG 49 HB3 0.01 0.03 0.08 -0.04 1.80 1.88 3kxyG1 ARG 49 HG2 -0.00 -0.10 -0.03 -0.04 1.67 1.50 3kxyG1 ARG 49 HG3 -0.00 0.03 -0.02 -0.04 1.67 1.63 3kxyG1 ARG 49 HD2 0.00 0.03 -0.04 -0.04 3.22 3.18 3kxyG1 ARG 49 HD3 0.00 0.09 -0.30 -0.04 3.22 2.98 3kxyG1 GLU 50 H 0.01 0.12 -0.50 -0.55 8.60 7.68 3kxyG1 GLU 50 HA 0.01 -0.04 0.32 -0.75 4.29 3.82 3kxyG1 GLU 50 HB2 0.01 0.13 -0.05 -0.04 2.09 2.14 3kxyG1 GLU 50 HB3 0.01 -0.12 0.18 -0.04 1.99 2.02 3kxyG1 GLU 50 HG2 0.00 -0.05 0.06 -0.04 2.34 2.32 3kxyG1 GLU 50 HG3 0.00 0.16 -0.16 -0.04 2.34 2.30 3kxyG1 ARG 51 H 0.01 0.29 0.07 -0.55 8.46 8.28 3kxyG1 ARG 51 HA 0.03 0.12 0.67 -0.75 4.34 4.40 3kxyG1 ARG 51 HB2 0.03 -0.01 -0.14 -0.04 1.90 1.75 3kxyG1 ARG 51 HB3 0.03 0.15 -0.15 -0.04 1.80 1.79 3kxyG1 ARG 51 HG2 0.02 -0.09 -0.32 -0.04 1.67 1.23 3kxyG1 ARG 51 HG3 0.02 -0.05 -0.16 -0.04 1.67 1.45 3kxyG1 ARG 51 HD2 0.02 -0.04 -0.11 -0.04 3.22 3.05 3kxyG1 ARG 51 HD3 0.03 -0.00 -0.15 -0.04 3.22 3.06 3kxyG1 LEU 52 H 0.04 0.67 0.28 -0.55 8.37 8.81 3kxyG1 LEU 52 HA 0.03 0.15 0.95 -0.75 4.35 4.73 3kxyG1 LEU 52 HB2 0.04 -0.05 0.01 -0.04 1.64 1.60 3kxyG1 LEU 52 HB3 0.07 -0.01 0.14 -0.04 1.64 1.80 3kxyG1 LEU 52 HG 0.10 0.14 -0.27 -0.04 1.64 1.57 3kxyG1 LEU 52 HD13 0.04 0.00 -0.16 -0.04 0.93 0.76 3kxyG1 LEU 52 HD23 0.16 -0.01 -0.11 -0.04 0.89 0.90 3kxyG1 LEU 53 H 0.04 0.85 0.46 -0.55 8.37 9.17 3kxyG1 LEU 53 HA 0.05 0.21 0.95 -0.75 4.35 4.81 3kxyG1 LEU 53 HB2 0.03 -0.07 0.16 -0.04 1.64 1.72 3kxyG1 LEU 53 HB3 0.03 -0.00 0.04 -0.04 1.64 1.67 3kxyG1 LEU 53 HG 0.02 0.07 -0.01 -0.04 1.64 1.68 3kxyG1 LEU 53 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.79 3kxyG1 LEU 53 HD23 0.03 -0.00 -0.19 -0.04 0.89 0.68 3kxyG1 LEU 54 H 0.07 0.43 0.32 -0.55 8.37 8.64 3kxyG1 LEU 54 HA 0.07 0.25 1.05 -0.75 4.35 4.96 3kxyG1 LEU 54 HB2 0.01 -0.05 0.19 -0.04 1.64 1.75 3kxyG1 LEU 54 HB3 0.00 0.02 -0.01 -0.04 1.64 1.60 3kxyG1 LEU 54 HG 0.05 0.02 -0.42 -0.04 1.64 1.25 3kxyG1 LEU 54 HD13 -0.08 -0.01 -0.20 -0.04 0.93 0.59 3kxyG1 LEU 54 HD23 0.11 0.06 -0.13 -0.04 0.89 0.88 3kxyG1 GLU 55 H 0.08 0.58 0.31 -0.55 8.60 9.02 3kxyG1 GLU 55 HA 0.14 0.27 0.96 -0.75 4.29 4.90 3kxyG1 GLU 55 HB2 0.09 -0.07 0.12 -0.04 2.09 2.20 3kxyG1 GLU 55 HB3 0.12 -0.00 -0.02 -0.04 1.99 2.04 3kxyG1 GLU 55 HG2 0.38 0.04 -0.08 -0.04 2.34 2.63 3kxyG1 GLU 55 HG3 0.12 -0.03 -0.12 -0.04 2.34 2.27 3kxyG1 ALA 56 H -0.12 0.32 0.25 -0.55 8.40 8.30 3kxyG1 ALA 56 HA 0.01 0.28 1.01 -0.75 4.34 4.89 3kxyG1 ALA 56 HB3 -0.06 0.00 -0.05 -0.04 1.41 1.26 3kxyG1 ASP 57 H 0.02 0.63 0.26 -0.55 8.40 8.77 3kxyG1 ASP 57 HA -0.01 0.07 0.64 -0.75 4.63 4.57 3kxyG1 ASP 57 HB2 0.03 -0.12 0.26 -0.04 2.71 2.84 3kxyG1 ASP 57 HB3 0.02 0.04 -0.02 -0.04 2.70 2.69 3kxyG1 VAL 58 H 0.02 0.81 0.42 -0.55 8.24 8.94 3kxyG1 VAL 58 HA 0.06 0.18 0.77 -0.75 4.13 4.38 3kxyG1 VAL 58 HB 0.09 -0.14 0.14 -0.04 2.12 2.18 3kxyG1 VAL 58 HG13 0.20 0.06 -0.24 -0.04 0.97 0.94 3kxyG1 VAL 58 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 3kxyG1 VAL 59 H 0.07 0.07 0.28 -0.55 8.24 8.12 3kxyG1 VAL 59 HA 0.04 0.28 0.90 -0.75 4.13 4.59 3kxyG1 VAL 59 HB 0.03 0.03 0.09 -0.04 2.12 2.23 3kxyG1 VAL 59 HG13 0.04 0.03 -0.02 -0.04 0.97 0.97 3kxyG1 VAL 59 HG23 0.05 -0.04 -0.09 -0.04 0.95 0.83 3kxyG1 GLY 60 H 0.03 0.19 0.20 -0.55 8.43 8.31 3kxyG1 GLY 60 HA2 0.07 0.39 0.95 -0.51 4.01 4.91 3kxyG1 GLY 60 HA3 0.04 0.02 0.40 -0.51 4.01 3.97 3kxyG1 ILE 61 H 0.15 0.57 0.34 -0.55 8.25 8.77 3kxyG1 ILE 61 HA 0.05 0.06 0.35 -0.75 4.18 3.88 3kxyG1 ILE 61 HB 0.41 0.00 0.08 -0.04 1.89 2.34 3kxyG1 ILE 61 HG12 0.04 0.07 0.03 -0.04 1.49 1.60 3kxyG1 ILE 61 HG13 -0.02 -0.04 0.04 -0.04 1.21 1.15 3kxyG1 ILE 61 HG23 0.18 0.02 -0.00 -0.04 0.93 1.09 3kxyG1 ILE 61 HD13 0.14 -0.01 -0.03 -0.04 0.88 0.94 3kxyG1 ASP 62 H 0.05 0.07 -0.25 -0.55 8.40 7.72 3kxyG1 ASP 62 HA 0.03 0.13 0.43 -0.75 4.63 4.46 3kxyG1 ASP 62 HB2 0.02 0.05 0.07 -0.04 2.71 2.80 3kxyG1 ASP 62 HB3 0.04 -0.00 0.09 -0.04 2.70 2.78 3kxyG1 VAL 63 H 0.01 0.25 -0.29 -0.55 8.24 7.67 3kxyG1 VAL 63 HA -0.01 0.18 0.74 -0.75 4.13 4.29 3kxyG1 VAL 63 HB -0.00 0.07 0.06 -0.04 2.12 2.21 3kxyG1 VAL 63 HG13 -0.01 -0.03 0.15 -0.04 0.97 1.04 3kxyG1 VAL 63 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 3kxyG1 LEU 64 H -0.02 0.26 -0.43 -0.55 8.37 7.63 3kxyG1 LEU 64 HA -0.06 0.10 0.83 -0.75 4.35 4.47 3kxyG1 LEU 64 HB2 -0.12 0.02 0.07 -0.04 1.64 1.57 3kxyG1 LEU 64 HB3 -0.17 0.03 -0.04 -0.04 1.64 1.42 3kxyG1 LEU 64 HG -0.03 0.19 -0.11 -0.04 1.64 1.65 3kxyG1 LEU 64 HD13 -0.11 -0.05 -0.16 -0.04 0.93 0.57 3kxyG1 LEU 64 HD23 -0.05 0.02 -0.32 -0.04 0.89 0.51 3kxyG1 GLY 65 H -0.07 0.17 0.17 -0.55 8.43 8.15 3kxyG1 GLY 65 HA2 -0.05 0.09 0.66 -0.51 4.01 4.21 3kxyG1 GLY 65 HA3 -0.05 0.07 0.34 -0.51 4.01 3.86 3kxyG1 GLU 66 H -0.04 0.11 0.16 -0.55 8.60 8.28 3kxyG1 GLU 66 HA -0.11 0.00 0.39 -0.75 4.29 3.81 3kxyG1 GLU 66 HB2 -0.02 0.05 0.10 -0.04 2.09 2.17 3kxyG1 GLU 66 HB3 -0.01 -0.07 0.12 -0.04 1.99 1.99 3kxyG1 GLU 66 HG2 -0.02 0.06 0.11 -0.04 2.34 2.44 3kxyG1 GLU 66 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 3kxyG1 GLY 67 H -0.04 0.07 0.19 -0.55 8.43 8.11 3kxyG1 GLY 67 HA2 -0.00 -0.01 0.36 -0.51 4.01 3.85 3kxyG1 GLY 67 HA3 -0.03 0.27 0.67 -0.51 4.01 4.41 3kxyG1 ILE 68 H -0.21 0.20 -0.14 -0.55 8.25 7.55 3kxyG1 ILE 68 HA -0.11 0.18 0.55 -0.75 4.18 4.04 3kxyG1 ILE 68 HB -0.42 -0.02 0.05 -0.04 1.89 1.45 3kxyG1 ILE 68 HG12 -0.10 -0.00 -0.04 -0.04 1.49 1.31 3kxyG1 ILE 68 HG13 -0.14 0.23 -0.08 -0.04 1.21 1.18 3kxyG1 ILE 68 HG23 -0.24 -0.00 -0.12 -0.04 0.93 0.52 3kxyG1 ILE 68 HD13 -0.13 -0.01 0.02 -0.04 0.88 0.72 3kxyG1 PHE 69 H -0.30 0.08 -0.02 -0.55 8.34 7.55 3kxyG1 PHE 69 HA -0.14 0.10 0.35 -0.75 4.62 4.18 3kxyG1 PHE 69 HB2 -0.09 -0.03 0.03 -0.04 3.15 3.02 3kxyG1 PHE 69 HB3 -0.10 0.06 -0.00 -0.04 3.06 2.98 3kxyG1 PHE 69 HD2 -0.15 -0.01 -0.00 -0.04 7.28 7.08 3kxyG1 PHE 69 HE2 -0.31 0.03 -0.05 -0.04 7.38 7.00 3kxyG1 PHE 69 HZ -0.76 0.02 -0.06 -0.04 7.32 6.48 3kxyG1 ARG 70 H 0.04 0.12 -0.59 -0.55 8.46 7.48 3kxyG1 ARG 70 HA 0.05 0.08 0.50 -0.75 4.34 4.21 3kxyG1 ARG 70 HB2 0.03 -0.05 0.05 -0.04 1.90 1.89 3kxyG1 ARG 70 HB3 0.02 0.22 0.07 -0.04 1.80 2.07 3kxyG1 ARG 70 HG2 0.03 0.03 -0.01 -0.04 1.67 1.68 3kxyG1 ARG 70 HG3 0.03 0.02 -0.15 -0.04 1.67 1.54 3kxyG1 ARG 70 HD2 0.04 -0.04 0.07 -0.04 3.22 3.25 3kxyG1 ARG 70 HD3 0.03 -0.04 0.04 -0.04 3.22 3.22 3kxyG1 GLN 71 H -0.02 0.28 -0.10 -0.55 8.47 8.09 3kxyG1 GLN 71 HA 0.05 0.06 0.49 -0.75 4.36 4.20 3kxyG1 GLN 71 HB2 -0.04 0.10 0.12 -0.04 2.15 2.28 3kxyG1 GLN 71 HB3 0.05 0.01 0.08 -0.04 2.02 2.13 3kxyG1 GLN 71 HG2 0.04 -0.02 0.03 -0.04 2.40 2.41 3kxyG1 GLN 71 HG3 0.00 0.07 0.12 -0.04 2.39 2.54 3kxyG1 GLN 71 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 3kxyG1 GLN 71 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 3kxyG1 LEU 72 H -0.09 0.32 -0.37 -0.55 8.37 7.68 3kxyG1 LEU 72 HA -0.43 0.12 0.62 -0.75 4.35 3.91 3kxyG1 LEU 72 HB2 -0.09 0.08 0.08 -0.04 1.64 1.68 3kxyG1 LEU 72 HB3 -0.36 -0.06 0.00 -0.04 1.64 1.19 3kxyG1 LEU 72 HG -0.36 0.21 -0.11 -0.04 1.64 1.34 3kxyG1 LEU 72 HD13 -0.21 -0.03 -0.10 -0.04 0.93 0.54 3kxyG1 LEU 72 HD23 -1.54 0.01 -0.06 -0.04 0.89 -0.75 3kxyG1 ALA 73 H 0.03 0.40 -0.14 -0.55 8.40 8.14 3kxyG1 ALA 73 HA 0.10 0.03 0.54 -0.75 4.34 4.26 3kxyG1 ALA 73 HB3 0.05 0.04 0.14 -0.04 1.41 1.59 3kxyG1 SER 74 H 0.08 0.51 -0.11 -0.55 8.46 8.40 3kxyG1 SER 74 HA 0.10 0.03 0.40 -0.75 4.49 4.26 3kxyG1 SER 74 HB2 0.13 0.09 0.07 -0.04 3.95 4.20 3kxyG1 SER 74 HB3 0.14 -0.01 0.04 -0.04 3.93 4.06 3kxyG1 PHE 75 H 0.26 0.18 -0.73 -0.55 8.34 7.50 3kxyG1 PHE 75 HA 0.25 0.07 0.49 -0.75 4.62 4.68 3kxyG1 PHE 75 HB2 0.07 0.08 0.13 -0.04 3.15 3.38 3kxyG1 PHE 75 HB3 0.12 0.21 0.19 -0.04 3.06 3.54 3kxyG1 PHE 75 HD2 0.34 -0.03 -0.09 -0.04 7.28 7.46 3kxyG1 PHE 75 HE2 0.10 0.16 -0.05 -0.04 7.38 7.55 3kxyG1 PHE 75 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.21 3kxyG1 ASN 76 H 0.34 0.40 -0.02 -0.55 8.53 8.70 3kxyG1 ASN 76 HA 0.35 -0.00 0.44 -0.75 4.76 4.79 3kxyG1 ASN 76 HB2 0.10 0.17 0.18 -0.04 2.88 3.29 3kxyG1 ASN 76 HB3 -0.01 -0.04 0.13 -0.04 2.79 2.82 3kxyG1 ASN 76 HD21 0.23 0.10 0.07 -0.04 7.03 7.39 3kxyG1 ASN 76 HD22 0.10 -0.03 0.08 -0.04 7.74 7.85 3kxyG1 ARG 77 H 0.10 0.29 -0.65 -0.55 8.46 7.64 3kxyG1 ARG 77 HA 0.05 0.01 0.48 -0.75 4.34 4.13 3kxyG1 ARG 77 HB2 -0.02 -0.04 0.09 -0.04 1.90 1.88 3kxyG1 ARG 77 HB3 -0.05 0.30 0.09 -0.04 1.80 2.11 3kxyG1 ARG 77 HG2 -0.90 0.00 -0.23 -0.04 1.67 0.51 3kxyG1 ARG 77 HG3 -0.14 -0.05 0.08 -0.04 1.67 1.51 3kxyG1 ARG 77 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.13 3kxyG1 ARG 77 HD3 -0.00 0.06 0.02 -0.04 3.22 3.26 3kxyG1 HIS 78 H 0.05 0.61 -0.22 -0.55 8.41 8.31 3kxyG1 HIS 78 HA -0.21 0.14 0.91 -0.75 4.63 4.71 3kxyG1 HIS 78 HB2 -0.14 0.09 0.16 -0.04 3.26 3.33 3kxyG1 HIS 78 HB3 -0.33 -0.08 0.21 -0.04 3.20 2.96 3kxyG1 HIS 78 HD2 0.05 0.13 0.02 -0.04 6.97 7.13 3kxyG1 HIS 78 HE1 0.07 -0.02 -0.02 -0.04 7.75 7.73 3kxyG1 TRP 79 H 0.68 0.44 -0.28 -0.55 7.97 8.27 3kxyG1 TRP 79 HA -0.18 0.17 0.46 -0.75 4.62 4.32 3kxyG1 TRP 79 HB2 0.18 0.17 -0.01 -0.04 3.23 3.53 3kxyG1 TRP 79 HB3 0.07 0.11 0.21 -0.04 3.23 3.58 3kxyG1 TRP 79 HD1 0.19 -0.05 -0.28 -0.04 7.22 7.04 3kxyG1 TRP 79 HE1 0.06 -0.01 -0.10 -0.04 10.20 10.11 3kxyG1 TRP 79 HE3 0.03 0.16 -0.07 -0.04 7.59 7.66 3kxyG1 TRP 79 HZ2 0.02 -0.02 -0.02 -0.04 7.44 7.38 3kxyG1 TRP 79 HZ3 0.08 0.10 0.06 -0.04 7.13 7.33 3kxyG1 TRP 79 HH2 0.01 -0.01 0.01 -0.04 7.19 7.16 3kxyG1 HIS 80 H -1.05 0.17 -0.35 -0.55 8.41 6.64 3kxyG1 HIS 80 HA -1.00 0.04 0.36 -0.75 4.63 3.28 3kxyG1 HIS 80 HB2 -0.63 0.02 0.09 -0.04 3.26 2.70 3kxyG1 HIS 80 HB3 -1.67 0.01 0.07 -0.04 3.20 1.56 3kxyG1 HIS 80 HD2 -0.27 0.01 -0.24 -0.04 6.97 6.42 3kxyG1 HIS 80 HE1 0.02 0.09 0.10 -0.04 7.75 7.91 3kxyG1 ARG 81 H -0.71 0.44 -0.49 -0.55 8.46 7.15 3kxyG1 ARG 81 HA -0.41 0.09 0.52 -0.75 4.34 3.78 3kxyG1 ARG 81 HB2 -1.04 0.13 0.08 -0.04 1.90 1.03 3kxyG1 ARG 81 HB3 -0.87 -0.03 0.11 -0.04 1.80 0.97 3kxyG1 ARG 81 HG2 -0.35 -0.03 0.01 -0.04 1.67 1.26 3kxyG1 ARG 81 HG3 -0.85 -0.06 0.04 -0.04 1.67 0.76 3kxyG1 ARG 81 HD2 -0.29 0.07 0.08 -0.04 3.22 3.03 3kxyG1 ARG 81 HD3 -0.30 -0.02 0.04 -0.04 3.22 2.89 3kxyG1 PHE 82 H -0.19 0.27 -0.16 -0.55 8.34 7.70 3kxyG1 PHE 82 HA -0.04 0.19 0.82 -0.75 4.62 4.83 3kxyG1 PHE 82 HB2 0.07 0.01 0.00 -0.04 3.15 3.19 3kxyG1 PHE 82 HB3 -0.12 -0.02 0.07 -0.04 3.06 2.95 3kxyG1 PHE 82 HD2 0.01 0.04 -0.02 -0.04 7.28 7.27 3kxyG1 PHE 82 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.34 3kxyG1 PHE 82 HZ 0.11 -0.02 -0.03 -0.04 7.32 7.33 3kxyG1 ASP 83 H -0.10 0.17 0.12 -0.55 8.40 8.04 3kxyG1 ASP 83 HA 0.03 -0.04 0.31 -0.75 4.63 4.18 3kxyG1 ASP 83 HB2 0.02 0.22 0.01 -0.04 2.71 2.91 3kxyG1 ASP 83 HB3 0.06 -0.08 0.30 -0.04 2.70 2.94 3kxyG1 LEU 84 H 0.29 0.30 0.00 -0.55 8.37 8.42 3kxyG1 LEU 84 HA 0.13 0.36 0.85 -0.75 4.35 4.93 3kxyG1 LEU 84 HB2 0.11 -0.07 -0.08 -0.04 1.64 1.57 3kxyG1 LEU 84 HB3 -0.12 -0.06 -0.04 -0.04 1.64 1.38 3kxyG1 LEU 84 HG -0.00 0.22 -0.68 -0.04 1.64 1.13 3kxyG1 LEU 84 HD13 -0.37 -0.04 -0.13 -0.04 0.93 0.36 3kxyG1 LEU 84 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 3kxyG1 HIS 85 H -0.12 0.34 0.31 -0.55 8.41 8.39 3kxyG1 HIS 85 HA 0.36 0.17 0.86 -0.75 4.63 5.27 3kxyG1 HIS 85 HB2 0.13 0.01 0.17 -0.04 3.26 3.53 3kxyG1 HIS 85 HB3 0.16 0.01 -0.06 -0.04 3.20 3.27 3kxyG1 HIS 85 HD2 0.22 0.20 -0.21 -0.04 6.97 7.13 3kxyG1 HIS 85 HE1 0.06 -0.03 -0.11 -0.04 7.75 7.63 3kxyG1 PHE 86 H 0.40 0.12 0.19 -0.55 8.34 8.51 3kxyG1 PHE 86 HA -0.22 0.31 0.85 -0.75 4.62 4.80 3kxyG1 PHE 86 HB2 -0.03 0.01 0.12 -0.04 3.15 3.20 3kxyG1 PHE 86 HB3 -0.07 -0.01 0.03 -0.04 3.06 2.97 3kxyG1 PHE 86 HD2 -0.34 0.00 -0.00 -0.04 7.28 6.89 3kxyG1 PHE 86 HE2 -1.56 0.02 -0.08 -0.04 7.38 5.71 3kxyG1 PHE 86 HZ -3.29 0.03 -0.07 -0.04 7.32 3.94 3kxyG1 GLY 87 H 0.02 0.57 0.47 -0.55 8.43 8.95 3kxyG1 GLY 87 HA2 0.31 0.11 0.64 -0.51 4.01 4.56 3kxyG1 GLY 87 HA3 0.62 0.03 0.33 -0.51 4.01 4.47 3kxyG1 PHE 88 H 0.28 0.25 0.20 -0.55 8.34 8.52 3kxyG1 PHE 88 HA 0.10 0.27 1.01 -0.75 4.62 5.25 3kxyG1 PHE 88 HB2 0.11 0.03 -0.19 -0.04 3.15 3.07 3kxyG1 PHE 88 HB3 -0.01 -0.01 0.01 -0.04 3.06 3.01 3kxyG1 PHE 88 HD2 0.09 0.00 -0.20 -0.04 7.28 7.13 3kxyG1 PHE 88 HE2 0.09 0.03 -0.21 -0.04 7.38 7.24 3kxyG1 PHE 88 HZ 0.10 0.05 -0.07 -0.04 7.32 7.36 3kxyG1 ASP 89 H -0.77 0.52 0.16 -0.55 8.40 7.77 3kxyG1 ASP 89 HA -0.15 0.20 0.98 -0.75 4.63 4.90 3kxyG1 ASP 89 HB2 -0.09 0.10 -0.02 -0.04 2.71 2.66 3kxyG1 ASP 89 HB3 -0.23 -0.07 0.25 -0.04 2.70 2.60 3kxyG1 GLU 90 H -0.08 0.28 0.07 -0.55 8.60 8.32 3kxyG1 GLU 90 HA 0.11 0.07 0.28 -0.75 4.29 4.00 3kxyG1 GLU 90 HB2 0.18 0.03 0.09 -0.04 2.09 2.35 3kxyG1 GLU 90 HB3 0.04 -0.00 0.08 -0.04 1.99 2.07 3kxyG1 GLU 90 HG2 0.07 0.05 -0.15 -0.04 2.34 2.26 3kxyG1 GLU 90 HG3 0.18 0.00 0.04 -0.04 2.34 2.52 3kxyG1 LEU 91 H -0.07 0.02 -0.27 -0.55 8.37 7.50 3kxyG1 LEU 91 HA -0.01 0.14 0.38 -0.75 4.35 4.11 3kxyG1 LEU 91 HB2 -0.04 -0.06 0.03 -0.04 1.64 1.53 3kxyG1 LEU 91 HB3 -0.02 0.07 -0.01 -0.04 1.64 1.64 3kxyG1 LEU 91 HG -0.00 0.05 0.00 -0.04 1.64 1.65 3kxyG1 LEU 91 HD13 -0.01 -0.03 0.00 -0.04 0.93 0.85 3kxyG1 LEU 91 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 3kxyG1 THR 92 H -0.13 0.09 -0.18 -0.55 8.28 7.51 3kxyG1 THR 92 HA -0.03 0.23 0.75 -0.75 4.39 4.58 3kxyG1 THR 92 HB -0.11 -0.11 0.06 -0.04 4.32 4.13 3kxyG1 THR 92 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.16 3kxyG1 GLY 93 H -0.24 0.53 0.08 -0.55 8.43 8.24 3kxyG1 GLY 93 HA2 0.04 0.00 0.29 -0.51 4.01 3.83 3kxyG1 GLY 93 HA3 0.06 0.09 0.60 -0.51 4.01 4.25 3kxyG1 LYS 94 H -0.27 0.07 -0.00 -0.55 8.42 7.66 3kxyG1 LYS 94 HA 0.03 0.41 1.01 -0.75 4.32 5.02 3kxyG1 LYS 94 HB2 -0.08 -0.12 0.02 -0.04 1.87 1.65 3kxyG1 LYS 94 HB3 -0.02 0.06 -0.07 -0.04 1.79 1.72 3kxyG1 LYS 94 HG2 -0.02 0.06 -0.34 -0.04 1.46 1.11 3kxyG1 LYS 94 HG3 -0.01 -0.01 -0.11 -0.04 1.46 1.28 3kxyG1 LYS 94 HD2 0.02 -0.01 -0.23 -0.04 1.69 1.43 3kxyG1 LYS 94 HD3 0.03 0.08 -0.37 -0.04 1.68 1.37 3kxyG1 LYS 94 HE2 0.01 0.01 -0.11 -0.04 2.99 2.86 3kxyG1 LYS 94 HE3 0.01 -0.01 -0.10 -0.04 2.99 2.86 3kxyG1 VAL 95 H 0.11 0.65 0.36 -0.55 8.24 8.81 3kxyG1 VAL 95 HA 0.27 0.15 0.91 -0.75 4.13 4.71 3kxyG1 VAL 95 HB 0.11 -0.14 0.21 -0.04 2.12 2.25 3kxyG1 VAL 95 HG13 0.16 0.03 -0.06 -0.04 0.97 1.06 3kxyG1 VAL 95 HG23 0.21 0.02 -0.05 -0.04 0.95 1.09 3kxyG1 GLN 96 H 0.03 0.65 0.38 -0.55 8.47 8.99 3kxyG1 GLN 96 HA -0.15 0.45 1.21 -0.75 4.36 5.12 3kxyG1 GLN 96 HB2 -0.26 -0.10 -0.10 -0.04 2.15 1.65 3kxyG1 GLN 96 HB3 -0.38 -0.00 -0.07 -0.04 2.02 1.53 3kxyG1 GLN 96 HG2 -0.05 0.05 -0.36 -0.04 2.40 2.00 3kxyG1 GLN 96 HG3 -0.04 -0.01 -0.59 -0.04 2.39 1.71 3kxyG1 GLN 96 HE21 0.02 -0.03 -0.12 -0.04 6.97 6.80 3kxyG1 GLN 96 HE22 -0.01 0.02 -0.16 -0.04 7.69 7.50 3kxyG1 LEU 97 H -0.32 0.46 0.33 -0.55 8.37 8.29 3kxyG1 LEU 97 HA -0.72 0.27 0.97 -0.75 4.35 4.11 3kxyG1 LEU 97 HB2 -0.28 0.00 0.11 -0.04 1.64 1.43 3kxyG1 LEU 97 HB3 -0.36 0.05 -0.04 -0.04 1.64 1.25 3kxyG1 LEU 97 HG -0.56 -0.06 -0.16 -0.04 1.64 0.82 3kxyG1 LEU 97 HD13 -0.14 0.02 -0.17 -0.04 0.93 0.60 3kxyG1 LEU 97 HD23 -1.62 0.01 -0.20 -0.04 0.89 -0.96 3kxyG1 TYR 98 H -0.49 0.44 0.33 -0.55 8.29 8.02 3kxyG1 TYR 98 HA -0.14 0.40 1.18 -0.75 4.56 5.24 3kxyG1 TYR 98 HB2 -0.82 -0.04 0.06 -0.04 3.06 2.22 3kxyG1 TYR 98 HB3 -0.14 -0.03 -0.01 -0.04 2.98 2.75 3kxyG1 TYR 98 HD2 -0.29 0.06 -0.16 -0.04 7.15 6.71 3kxyG1 TYR 98 HE2 0.02 -0.05 -0.17 -0.04 6.85 6.62 3kxyG1 ALA 99 H 0.05 0.48 0.38 -0.55 8.40 8.77 3kxyG1 ALA 99 HA 0.07 0.23 0.88 -0.75 4.34 4.77 3kxyG1 ALA 99 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 3kxyG1 GLN 100 H 0.09 0.28 0.22 -0.55 8.47 8.52 3kxyG1 GLN 100 HA 0.06 0.38 1.12 -0.75 4.36 5.17 3kxyG1 GLN 100 HB2 0.06 -0.03 -0.06 -0.04 2.15 2.08 3kxyG1 GLN 100 HB3 0.09 -0.03 -0.16 -0.04 2.02 1.88 3kxyG1 GLN 100 HG2 0.14 0.01 0.01 -0.04 2.40 2.52 3kxyG1 GLN 100 HG3 0.09 -0.02 -0.16 -0.04 2.39 2.26 3kxyG1 GLN 100 HE21 0.10 0.01 -0.06 -0.04 6.97 6.97 3kxyG1 GLN 100 HE22 0.12 0.00 -0.06 -0.04 7.69 7.71 3kxyG1 ILE 101 H 0.06 0.51 0.25 -0.55 8.25 8.52 3kxyG1 ILE 101 HA 0.05 0.18 0.91 -0.75 4.18 4.56 3kxyG1 ILE 101 HB 0.07 -0.09 0.09 -0.04 1.89 1.92 3kxyG1 ILE 101 HG12 0.04 0.12 -0.17 -0.04 1.49 1.43 3kxyG1 ILE 101 HG13 0.05 -0.02 -0.47 -0.04 1.21 0.74 3kxyG1 ILE 101 HG23 0.06 0.03 -0.21 -0.04 0.93 0.76 3kxyG1 ILE 101 HD13 0.10 -0.01 -0.15 -0.04 0.88 0.78 3kxyG1 LEU 102 H 0.04 0.19 0.11 -0.55 8.37 8.16 3kxyG1 LEU 102 HA 0.03 0.20 0.66 -0.75 4.35 4.49 3kxyG1 LEU 102 HB2 0.03 -0.06 0.15 -0.04 1.64 1.72 3kxyG1 LEU 102 HB3 0.02 0.02 0.15 -0.04 1.64 1.80 3kxyG1 LEU 102 HG 0.04 0.00 0.07 -0.04 1.64 1.71 3kxyG1 LEU 102 HD13 0.03 0.02 0.03 -0.04 0.93 0.97 3kxyG1 LEU 102 HD23 0.03 0.02 0.01 -0.04 0.89 0.92 3kxyG1 ALA 103 H 0.02 0.63 0.32 -0.55 8.40 8.83 3kxyG1 ALA 103 HA 0.02 0.03 0.32 -0.75 4.34 3.95 3kxyG1 ALA 103 HB3 0.01 0.00 0.05 -0.04 1.41 1.44 3kxyG1 ALA 104 H 0.02 0.00 -0.53 -0.55 8.40 7.34 3kxyG1 ALA 104 HA 0.01 0.15 0.49 -0.75 4.34 4.24 3kxyG1 ALA 104 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 3kxyG1 GLN 105 H 0.02 0.34 -0.16 -0.55 8.47 8.13 3kxyG1 GLN 105 HA 0.02 0.23 0.82 -0.75 4.36 4.67 3kxyG1 GLN 105 HB2 0.02 -0.02 0.06 -0.04 2.15 2.17 3kxyG1 GLN 105 HB3 0.02 -0.03 0.15 -0.04 2.02 2.12 3kxyG1 GLN 105 HG2 0.01 0.02 -0.00 -0.04 2.40 2.39 3kxyG1 GLN 105 HG3 0.01 0.08 -0.09 -0.04 2.39 2.35 3kxyG1 GLN 105 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 3kxyG1 GLN 105 HE22 0.01 0.06 -0.09 -0.04 7.69 7.63 3kxyG1 LEU 106 H 0.02 0.20 -0.39 -0.55 8.37 7.66 3kxyG1 LEU 106 HA 0.05 0.00 0.41 -0.75 4.35 4.06 3kxyG1 LEU 106 HB2 0.03 0.03 -0.12 -0.04 1.64 1.54 3kxyG1 LEU 106 HB3 0.01 0.11 0.11 -0.04 1.64 1.84 3kxyG1 LEU 106 HG -0.01 -0.00 -0.24 -0.04 1.64 1.34 3kxyG1 LEU 106 HD13 0.04 0.00 -0.11 -0.04 0.93 0.83 3kxyG1 LEU 106 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 3kxyG1 THR 107 H 0.05 0.20 0.29 -0.55 8.28 8.28 3kxyG1 THR 107 HA 0.02 0.28 0.80 -0.75 4.39 4.73 3kxyG1 THR 107 HB 0.03 -0.08 0.16 -0.04 4.32 4.39 3kxyG1 THR 107 HG23 0.02 0.07 -0.26 -0.04 1.22 1.00 3kxyG1 LEU 108 H 0.04 0.23 0.15 -0.55 8.37 8.24 3kxyG1 LEU 108 HA 0.10 0.12 0.49 -0.75 4.35 4.30 3kxyG1 LEU 108 HB2 0.06 0.07 0.14 -0.04 1.64 1.86 3kxyG1 LEU 108 HB3 0.07 -0.03 0.16 -0.04 1.64 1.80 3kxyG1 LEU 108 HG 0.14 -0.01 -0.25 -0.04 1.64 1.48 3kxyG1 LEU 108 HD13 0.24 0.01 0.01 -0.04 0.93 1.15 3kxyG1 LEU 108 HD23 0.09 0.03 -0.05 -0.04 0.89 0.91 3kxyG1 GLU 109 H 0.07 0.13 -0.02 -0.55 8.60 8.23 3kxyG1 GLU 109 HA 0.08 0.11 0.35 -0.75 4.29 4.08 3kxyG1 GLU 109 HB2 0.05 0.04 0.10 -0.04 2.09 2.24 3kxyG1 GLU 109 HB3 0.04 -0.03 0.07 -0.04 1.99 2.03 3kxyG1 GLU 109 HG2 0.03 0.01 -0.25 -0.04 2.34 2.09 3kxyG1 GLU 109 HG3 0.04 0.02 0.02 -0.04 2.34 2.38 3kxyG1 CYS 110 H 0.06 0.03 -0.33 -0.55 8.50 7.71 3kxyG1 CYS 110 HA 0.03 0.10 0.44 -0.75 4.58 4.39 3kxyG1 CYS 110 HB2 0.04 0.02 0.12 -0.04 2.97 3.11 3kxyG1 CYS 110 HB3 0.06 -0.11 0.18 -0.04 2.97 3.06 3kxyG1 PHE 111 H 0.18 0.48 -0.17 -0.55 8.34 8.27 3kxyG1 PHE 111 HA -0.05 0.03 0.40 -0.75 4.62 4.24 3kxyG1 PHE 111 HB2 -0.06 -0.00 0.05 -0.04 3.15 3.10 3kxyG1 PHE 111 HB3 -0.07 0.10 0.19 -0.04 3.06 3.23 3kxyG1 PHE 111 HD2 -0.23 0.01 -0.12 -0.04 7.28 6.90 3kxyG1 PHE 111 HE2 -1.05 0.01 -0.12 -0.04 7.38 6.17 3kxyG1 PHE 111 HZ -0.30 0.01 -0.13 -0.04 7.32 6.85 3kxyG1 GLU 112 H 0.11 0.60 -0.06 -0.55 8.60 8.70 3kxyG1 GLU 112 HA -0.22 0.04 0.44 -0.75 4.29 3.79 3kxyG1 GLU 112 HB2 0.09 0.07 0.10 -0.04 2.09 2.32 3kxyG1 GLU 112 HB3 0.10 -0.01 -0.00 -0.04 1.99 2.04 3kxyG1 GLU 112 HG2 0.41 -0.02 0.00 -0.04 2.34 2.69 3kxyG1 GLU 112 HG3 0.30 0.09 0.04 -0.04 2.34 2.73 3kxyG1 ALA 113 H -0.01 0.42 -0.23 -0.55 8.40 8.03 3kxyG1 ALA 113 HA -0.02 0.03 0.44 -0.75 4.34 4.03 3kxyG1 ALA 113 HB3 -0.00 0.03 0.11 -0.04 1.41 1.50 3kxyG1 THR 114 H -0.09 0.57 -0.13 -0.55 8.28 8.08 3kxyG1 THR 114 HA -0.06 0.06 0.43 -0.75 4.39 4.07 3kxyG1 THR 114 HB -0.13 0.06 0.07 -0.04 4.32 4.27 3kxyG1 THR 114 HG23 -0.05 -0.01 -0.12 -0.04 1.22 1.01 3kxyG1 LEU 115 H -0.31 0.45 -0.29 -0.55 8.37 7.67 3kxyG1 LEU 115 HA -0.23 0.03 0.45 -0.75 4.35 3.85 3kxyG1 LEU 115 HB2 -0.73 0.06 0.06 -0.04 1.64 0.99 3kxyG1 LEU 115 HB3 -0.38 0.08 0.12 -0.04 1.64 1.43 3kxyG1 LEU 115 HG -0.28 -0.02 -0.22 -0.04 1.64 1.09 3kxyG1 LEU 115 HD13 -0.15 -0.02 -0.05 -0.04 0.93 0.67 3kxyG1 LEU 115 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.68 3kxyG1 ALA 116 H -0.13 0.63 -0.08 -0.55 8.40 8.28 3kxyG1 ALA 116 HA -0.12 -0.00 0.39 -0.75 4.34 3.85 3kxyG1 ALA 116 HB3 -0.04 0.02 0.10 -0.04 1.41 1.46 3kxyG1 ASN 117 H -0.05 0.49 -0.29 -0.55 8.53 8.13 3kxyG1 ASN 117 HA 0.05 0.02 0.51 -0.75 4.76 4.59 3kxyG1 ASN 117 HB2 0.01 0.07 0.12 -0.04 2.88 3.03 3kxyG1 ASN 117 HB3 -0.02 0.09 0.12 -0.04 2.79 2.94 3kxyG1 ASN 117 HD21 0.00 0.04 -0.01 -0.04 7.03 7.03 3kxyG1 ASN 117 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 3kxyG1 LEU 118 H -0.07 0.55 -0.15 -0.55 8.37 8.15 3kxyG1 LEU 118 HA -0.05 0.00 0.34 -0.75 4.35 3.89 3kxyG1 LEU 118 HB2 -0.08 0.09 0.09 -0.04 1.64 1.70 3kxyG1 LEU 118 HB3 -0.11 0.09 0.14 -0.04 1.64 1.71 3kxyG1 LEU 118 HG -0.08 -0.04 -0.29 -0.04 1.64 1.19 3kxyG1 LEU 118 HD13 -0.11 -0.01 -0.12 -0.04 0.93 0.65 3kxyG1 LEU 118 HD23 -0.06 -0.01 -0.22 -0.04 0.89 0.57 3kxyG1 LEU 119 H -0.12 0.62 -0.24 -0.55 8.37 8.08 3kxyG1 LEU 119 HA -0.09 -0.00 0.44 -0.75 4.35 3.95 3kxyG1 LEU 119 HB2 -0.18 0.12 0.10 -0.04 1.64 1.64 3kxyG1 LEU 119 HB3 -0.19 -0.05 -0.02 -0.04 1.64 1.33 3kxyG1 LEU 119 HG -0.38 0.19 0.00 -0.04 1.64 1.42 3kxyG1 LEU 119 HD13 -0.99 -0.03 -0.08 -0.04 0.93 -0.21 3kxyG1 LEU 119 HD23 -0.40 -0.02 -0.08 -0.04 0.89 0.35 3kxyG1 ASP 120 H -0.01 0.54 -0.18 -0.55 8.40 8.20 3kxyG1 ASP 120 HA -0.01 -0.01 0.39 -0.75 4.63 4.24 3kxyG1 ASP 120 HB2 0.08 0.16 0.26 -0.04 2.71 3.17 3kxyG1 ASP 120 HB3 -0.06 -0.06 -0.00 -0.04 2.70 2.53 3kxyG1 HIS 121 H 0.22 0.56 -0.20 -0.55 8.41 8.45 3kxyG1 HIS 121 HA 0.07 0.05 0.53 -0.75 4.63 4.52 3kxyG1 HIS 121 HB2 0.03 0.12 0.08 -0.04 3.26 3.45 3kxyG1 HIS 121 HB3 0.22 -0.07 -0.05 -0.04 3.20 3.26 3kxyG1 HIS 121 HD2 -0.01 0.18 0.02 -0.04 6.97 7.12 3kxyG1 HIS 121 HE1 -0.35 -0.00 -0.03 -0.04 7.75 7.32 3kxyG1 ALA 122 H 0.12 0.62 -0.07 -0.55 8.40 8.52 3kxyG1 ALA 122 HA 0.17 -0.05 0.36 -0.75 4.34 4.06 3kxyG1 ALA 122 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 3kxyG1 GLU 123 H 0.07 0.71 -0.16 -0.55 8.60 8.67 3kxyG1 GLU 123 HA 0.05 0.06 0.46 -0.75 4.29 4.10 3kxyG1 GLU 123 HB2 0.03 0.13 0.06 -0.04 2.09 2.27 3kxyG1 GLU 123 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 3kxyG1 GLU 123 HG2 0.02 -0.05 0.01 -0.04 2.34 2.28 3kxyG1 GLU 123 HG3 0.01 0.15 0.06 -0.04 2.34 2.52 3kxyG1 PHE 124 H 0.16 0.29 -0.44 -0.55 8.34 7.80 3kxyG1 PHE 124 HA -0.15 0.06 0.50 -0.75 4.62 4.27 3kxyG1 PHE 124 HB2 -0.24 0.10 0.16 -0.04 3.15 3.13 3kxyG1 PHE 124 HB3 -0.30 0.11 0.24 -0.04 3.06 3.08 3kxyG1 PHE 124 HD2 -0.87 0.01 -0.06 -0.04 7.28 6.32 3kxyG1 PHE 124 HE2 -0.70 -0.01 -0.04 -0.04 7.38 6.58 3kxyG1 PHE 124 HZ -0.35 -0.01 -0.03 -0.04 7.32 6.88 3kxyG1 TRP 125 H 0.31 0.68 0.03 -0.55 7.97 8.45 3kxyG1 TRP 125 HA -0.14 0.03 0.54 -0.75 4.62 4.30 3kxyG1 TRP 125 HB2 0.12 0.10 0.04 -0.04 3.23 3.45 3kxyG1 TRP 125 HB3 0.09 -0.09 0.05 -0.04 3.23 3.24 3kxyG1 TRP 125 HD1 0.13 0.20 -0.09 -0.04 7.22 7.43 3kxyG1 TRP 125 HE1 0.06 -0.00 -0.05 -0.04 10.20 10.16 3kxyG1 TRP 125 HE3 -0.08 -0.04 0.00 -0.04 7.59 7.43 3kxyG1 TRP 125 HZ2 0.10 0.01 -0.04 -0.04 7.44 7.47 3kxyG1 TRP 125 HZ3 -0.06 -0.00 -0.06 -0.04 7.13 6.97 3kxyG1 TRP 125 HH2 0.13 0.01 -0.04 -0.04 7.19 7.25 3kxyG1 GLN 126 H 0.10 0.32 -0.53 -0.55 8.47 7.82 3kxyG1 GLN 126 HA 0.07 -0.01 0.49 -0.75 4.36 4.15 3kxyG1 GLN 126 HB2 0.07 0.12 0.14 -0.04 2.15 2.45 3kxyG1 GLN 126 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 3kxyG1 GLN 126 HG2 0.01 -0.07 -0.06 -0.04 2.40 2.25 3kxyG1 GLN 126 HG3 0.03 0.05 0.16 -0.04 2.39 2.59 3kxyG1 GLN 126 HE21 0.03 -0.07 -0.08 -0.04 6.97 6.81 3kxyG1 GLN 126 HE22 0.03 -0.07 0.06 -0.04 7.69 7.67 3kxyG1 ARG 127 H -0.11 0.27 -0.32 -0.55 8.46 7.75 3kxyG1 ARG 127 HA -0.07 0.11 0.69 -0.75 4.34 4.31 3kxyG1 ARG 127 HB2 -0.08 0.02 0.09 -0.04 1.90 1.90 3kxyG1 ARG 127 HB3 -0.20 0.07 0.12 -0.04 1.80 1.75 3kxyG1 ARG 127 HG2 -0.13 0.00 0.01 -0.04 1.67 1.51 3kxyG1 ARG 127 HG3 -0.07 -0.03 0.09 -0.04 1.67 1.61 3kxyG1 ARG 127 HD2 -0.10 0.00 -0.00 -0.04 3.22 3.08 3kxyG1 ARG 127 HD3 -0.07 -0.05 0.01 -0.04 3.22 3.07 3kxyG1 LEU 128 H -0.24 0.06 -0.23 -0.55 8.37 7.42 3kxyG1 LEU 128 HA -0.24 0.15 0.71 -0.75 4.35 4.22 3kxyG1 LEU 128 HB2 -0.86 0.02 0.05 -0.04 1.64 0.81 3kxyG1 LEU 128 HB3 -0.52 -0.06 0.15 -0.04 1.64 1.16 3kxyG1 LEU 128 HG -0.18 0.00 -0.27 -0.04 1.64 1.15 3kxyG1 LEU 128 HD13 -0.22 0.00 0.03 -0.04 0.93 0.70 3kxyG1 LEU 128 HD23 -0.60 -0.03 -0.05 -0.04 0.89 0.16 3kxyG1 LEU 129 H -0.01 0.31 -0.01 -0.55 8.37 8.11 3kxyG1 LEU 129 HA 0.01 -0.02 0.26 -0.75 4.35 3.84 3kxyG1 LEU 129 HB2 0.04 0.17 0.12 -0.04 1.64 1.93 3kxyG1 LEU 129 HB3 -0.02 -0.14 -0.05 -0.04 1.64 1.39 3kxyG1 LEU 129 HG 0.36 0.06 0.14 -0.04 1.64 2.15 3kxyG1 LEU 129 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.78 3kxyG1 LEU 129 HD23 0.10 -0.03 -0.03 -0.04 0.89 0.89 3kxyG1 PRO 130 HA -0.03 0.06 0.38 -0.51 4.44 4.33 3kxyG1 PRO 130 HB2 -0.04 0.03 -0.05 -0.04 2.28 2.19 3kxyG1 PRO 130 HB3 -0.02 -0.06 0.08 -0.04 2.02 1.98 3kxyG1 PRO 130 HG2 -0.03 0.20 0.03 -0.04 2.03 2.20 3kxyG1 PRO 130 HG3 -0.01 -0.08 0.05 -0.04 2.03 1.95 3kxyG1 PRO 130 HD2 -0.05 0.05 -0.73 -0.04 3.68 2.91 3kxyG1 PRO 130 HD3 -0.00 0.07 -0.04 -0.04 3.65 3.64 3kxyG1 CYS 131 H -0.03 0.38 0.39 -0.55 8.50 8.69 3kxyG1 CYS 131 HA -0.03 0.26 0.91 -0.75 4.58 4.96 3kxyG1 CYS 131 HB2 -0.03 -0.02 0.17 -0.04 2.97 3.05 3kxyG1 CYS 131 HB3 -0.04 0.06 0.12 -0.04 2.97 3.07 3kxyG1 ALA 132 H -0.02 0.11 0.09 -0.55 8.40 8.03 3kxyG1 ALA 132 HA -0.02 0.04 0.38 -0.75 4.34 3.99 3kxyG1 ALA 132 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 3kxyG1 SER 133 H -0.03 0.03 -0.58 -0.55 8.46 7.33 3kxyG1 SER 133 HA -0.03 0.09 0.07 -0.75 4.49 3.87 3kxyG1 SER 133 HB2 -0.02 0.05 -0.20 -0.04 3.95 3.75 3kxyG1 SER 133 HB3 -0.02 0.24 0.04 -0.04 3.93 4.15