============================================================================= 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 6 1.000 15.997 -34.848 -13.298 -99.200 -91.000 HIS 9 0.900 19.080 -33.731 -19.824 -99.200 -91.000 PHE 17 1.000 9.829 -23.630 -21.290 -99.200 -91.000 HIS 22 0.900 13.394 -13.087 -23.494 -99.200 -91.000 HIS 25 0.900 6.883 -10.789 -24.893 -99.200 -91.000 TRP 26 1.040 11.887 -10.935 -27.944 -99.200 -91.000 TRP6 26 1.020 14.037 -11.918 -27.863 -99.200 -91.000 TYR 27 0.840 11.069 -13.768 -34.306 -99.200 -91.000 HIS 31 0.900 -8.252 -10.123 -33.337 -99.200 -91.000 PHE 33 1.000 2.474 -8.059 -29.136 -99.200 -91.000 PHE 34 1.000 -1.125 -4.972 -27.052 -99.200 -91.000 TYR 44 0.840 13.207 -14.467 -19.751 -99.200 -91.000 PHE 47 1.000 8.771 -22.932 -16.471 -99.200 -91.000 PHE 66 1.000 25.939 -29.863 -18.174 -99.200 -91.000 PHE 72 1.000 23.521 -23.292 -20.167 -99.200 -91.000 TYR 83 0.840 8.878 -16.754 -36.427 -99.200 -91.000 TYR 107 0.840 11.301 -30.339 -13.746 -99.200 -91.000 PHE 129 1.000 11.465 -25.950 -9.186 -99.200 -91.000 HIS 136 0.900 2.616 -21.778 -15.883 -99.200 -91.000 TRP 138 1.040 -6.675 -26.160 -16.611 -99.200 -91.000 TRP6 138 1.020 -6.714 -24.599 -14.852 -99.200 -91.000 PHE 140 1.000 0.562 -20.929 -21.129 -99.200 -91.000 PHE 143 1.000 -4.798 -18.400 -25.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bkcH1 VAL 7 HA 0.02 -0.00 0.14 -0.75 4.13 3.53 2bkcH1 VAL 7 HB 0.06 -0.20 0.15 -0.04 2.12 2.08 2bkcH1 VAL 7 HG13 0.03 0.01 -0.00 -0.04 0.97 0.97 2bkcH1 VAL 7 HG23 0.05 0.01 -0.01 -0.04 0.95 0.96 2bkcH1 ASP 8 H 0.05 0.02 0.13 -0.55 8.40 8.05 2bkcH1 ASP 8 HA 0.01 0.28 0.07 -0.75 4.63 4.24 2bkcH1 ASP 8 HB2 0.01 0.00 0.24 -0.04 2.71 2.92 2bkcH1 ASP 8 HB3 0.01 0.16 0.16 -0.04 2.70 2.99 2bkcH1 THR 9 H 0.01 0.26 0.12 -0.55 8.28 8.12 2bkcH1 THR 9 HA 0.04 0.11 0.23 -0.75 4.39 4.02 2bkcH1 THR 9 HB 0.00 0.03 0.12 -0.04 4.32 4.43 2bkcH1 THR 9 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 2bkcH1 LYS 10 H 0.02 0.12 -0.14 -0.55 8.42 7.86 2bkcH1 LYS 10 HA 0.02 0.10 0.37 -0.75 4.32 4.05 2bkcH1 LYS 10 HB2 0.01 -0.03 0.04 -0.04 1.87 1.84 2bkcH1 LYS 10 HB3 -0.02 0.03 -0.05 -0.04 1.79 1.71 2bkcH1 LYS 10 HG2 -0.01 0.05 -0.03 -0.04 1.46 1.43 2bkcH1 LYS 10 HG3 0.00 -0.05 0.03 -0.04 1.46 1.40 2bkcH1 LYS 10 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 2bkcH1 LYS 10 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.52 2bkcH1 LYS 10 HE2 -0.01 0.13 -0.20 -0.04 2.99 2.87 2bkcH1 LYS 10 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2bkcH1 GLU 11 H 0.05 0.11 -0.24 -0.55 8.60 7.98 2bkcH1 GLU 11 HA 0.01 0.08 0.45 -0.75 4.29 4.08 2bkcH1 GLU 11 HB2 0.07 -0.03 0.12 -0.04 2.09 2.21 2bkcH1 GLU 11 HB3 0.08 0.07 0.03 -0.04 1.99 2.13 2bkcH1 GLU 11 HG2 0.04 0.05 0.01 -0.04 2.34 2.40 2bkcH1 GLU 11 HG3 0.03 -0.08 0.01 -0.04 2.34 2.26 2bkcH1 PHE 12 H 0.19 0.45 -0.16 -0.55 8.34 8.27 2bkcH1 PHE 12 HA 0.04 0.09 0.47 -0.75 4.62 4.47 2bkcH1 PHE 12 HB2 -0.01 0.07 0.04 -0.04 3.15 3.20 2bkcH1 PHE 12 HB3 -0.01 0.03 0.11 -0.04 3.06 3.15 2bkcH1 PHE 12 HD2 -0.03 0.04 -0.16 -0.04 7.28 7.09 2bkcH1 PHE 12 HE2 -0.10 0.09 -0.03 -0.04 7.38 7.31 2bkcH1 PHE 12 HZ -0.13 -0.01 -0.10 -0.04 7.32 7.03 2bkcH1 LEU 13 H 0.18 0.59 -0.07 -0.55 8.37 8.53 2bkcH1 LEU 13 HA -0.02 0.01 0.48 -0.75 4.35 4.06 2bkcH1 LEU 13 HB2 0.06 0.19 0.20 -0.04 1.64 2.05 2bkcH1 LEU 13 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.60 2bkcH1 LEU 13 HG 0.05 0.01 0.05 -0.04 1.64 1.70 2bkcH1 LEU 13 HD13 0.16 -0.01 -0.01 -0.04 0.93 1.03 2bkcH1 LEU 13 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.79 2bkcH1 ASN 14 H -0.04 0.51 -0.13 -0.55 8.53 8.32 2bkcH1 ASN 14 HA -0.11 -0.02 0.37 -0.75 4.76 4.25 2bkcH1 ASN 14 HB2 -0.23 0.14 0.18 -0.04 2.88 2.92 2bkcH1 ASN 14 HB3 -0.40 0.05 -0.02 -0.04 2.79 2.39 2bkcH1 ASN 14 HD21 -0.66 0.35 0.11 -0.04 7.03 6.79 2bkcH1 ASN 14 HD22 -0.60 -0.02 0.01 -0.04 7.74 7.10 2bkcH1 HIS 15 H 0.09 0.56 -0.24 -0.55 8.41 8.27 2bkcH1 HIS 15 HA 0.18 0.04 0.38 -0.75 4.63 4.47 2bkcH1 HIS 15 HB2 0.02 0.11 0.18 -0.04 3.26 3.53 2bkcH1 HIS 15 HB3 -0.22 0.11 0.20 -0.04 3.20 3.24 2bkcH1 HIS 15 HD2 -0.15 -0.01 -0.11 -0.04 6.97 6.66 2bkcH1 HIS 15 HE1 0.01 0.12 0.04 -0.04 7.75 7.87 2bkcH1 GLN 16 H -0.17 0.46 -0.27 -0.55 8.47 7.95 2bkcH1 GLN 16 HA -0.09 -0.03 0.40 -0.75 4.36 3.88 2bkcH1 GLN 16 HB2 -0.15 0.11 0.12 -0.04 2.15 2.19 2bkcH1 GLN 16 HB3 0.01 -0.07 0.03 -0.04 2.02 1.96 2bkcH1 GLN 16 HG2 -0.96 0.24 0.04 -0.04 2.40 1.68 2bkcH1 GLN 16 HG3 -0.43 -0.03 -0.03 -0.04 2.39 1.86 2bkcH1 GLN 16 HE21 0.12 -0.03 -0.05 -0.04 6.97 6.97 2bkcH1 GLN 16 HE22 -0.63 0.07 -0.06 -0.04 7.69 7.02 2bkcH1 VAL 17 H -0.02 0.51 -0.08 -0.55 8.24 8.10 2bkcH1 VAL 17 HA -0.04 -0.01 0.54 -0.75 4.13 3.86 2bkcH1 VAL 17 HB 0.10 0.17 0.21 -0.04 2.12 2.55 2bkcH1 VAL 17 HG13 0.09 -0.01 -0.04 -0.04 0.97 0.98 2bkcH1 VAL 17 HG23 0.01 0.04 0.01 -0.04 0.95 0.97 2bkcH1 ALA 18 H 0.04 0.48 -0.34 -0.55 8.40 8.03 2bkcH1 ALA 18 HA -0.24 0.00 0.56 -0.75 4.34 3.91 2bkcH1 ALA 18 HB3 0.01 0.09 0.13 -0.04 1.41 1.59 2bkcH1 ASN 19 H -0.18 0.54 0.15 -0.55 8.53 8.49 2bkcH1 ASN 19 HA -0.11 -0.00 0.54 -0.75 4.76 4.43 2bkcH1 ASN 19 HB2 -0.06 0.08 0.22 -0.04 2.88 3.08 2bkcH1 ASN 19 HB3 -0.06 -0.02 0.03 -0.04 2.79 2.69 2bkcH1 ASN 19 HD21 0.14 -0.00 0.01 -0.04 7.03 7.14 2bkcH1 ASN 19 HD22 0.06 0.03 -0.01 -0.04 7.74 7.78 2bkcH1 LEU 20 H -0.09 0.59 -0.27 -0.55 8.37 8.06 2bkcH1 LEU 20 HA 0.08 0.00 0.25 -0.75 4.35 3.93 2bkcH1 LEU 20 HB2 -0.04 0.16 0.18 -0.04 1.64 1.90 2bkcH1 LEU 20 HB3 -0.01 0.02 0.02 -0.04 1.64 1.62 2bkcH1 LEU 20 HG 0.10 0.04 0.02 -0.04 1.64 1.76 2bkcH1 LEU 20 HD13 0.24 -0.03 -0.04 -0.04 0.93 1.06 2bkcH1 LEU 20 HD23 0.11 0.03 -0.10 -0.04 0.89 0.89 2bkcH1 ASN 21 H -0.27 0.39 -0.17 -0.55 8.53 7.93 2bkcH1 ASN 21 HA -0.18 0.02 0.50 -0.75 4.76 4.34 2bkcH1 ASN 21 HB2 -0.97 0.20 0.20 -0.04 2.88 2.27 2bkcH1 ASN 21 HB3 -0.51 -0.07 -0.01 -0.04 2.79 2.16 2bkcH1 ASN 21 HD21 -0.32 -0.07 0.01 -0.04 7.03 6.61 2bkcH1 ASN 21 HD22 -0.75 0.62 0.17 -0.04 7.74 7.74 2bkcH1 VAL 22 H -0.11 0.44 -0.27 -0.55 8.24 7.76 2bkcH1 VAL 22 HA 0.01 0.01 0.42 -0.75 4.13 3.81 2bkcH1 VAL 22 HB -0.02 0.08 0.12 -0.04 2.12 2.26 2bkcH1 VAL 22 HG13 0.01 0.04 -0.27 -0.04 0.97 0.71 2bkcH1 VAL 22 HG23 -0.00 0.05 -0.03 -0.04 0.95 0.93 2bkcH1 PHE 23 H 0.07 0.57 -0.11 -0.55 8.34 8.32 2bkcH1 PHE 23 HA -0.14 0.01 0.28 -0.75 4.62 4.01 2bkcH1 PHE 23 HB2 -0.17 0.08 0.09 -0.04 3.15 3.11 2bkcH1 PHE 23 HB3 -0.19 0.08 0.13 -0.04 3.06 3.04 2bkcH1 PHE 23 HD2 -0.40 0.01 -0.01 -0.04 7.28 6.83 2bkcH1 PHE 23 HE2 -1.24 0.00 -0.02 -0.04 7.38 6.08 2bkcH1 PHE 23 HZ -0.51 0.00 -0.03 -0.04 7.32 6.73 2bkcH1 THR 24 H -0.07 0.62 -0.18 -0.55 8.28 8.10 2bkcH1 THR 24 HA -0.32 -0.02 0.34 -0.75 4.39 3.64 2bkcH1 THR 24 HB -0.12 0.25 0.20 -0.04 4.32 4.62 2bkcH1 THR 24 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.06 2bkcH1 VAL 25 H -0.02 0.42 -0.19 -0.55 8.24 7.90 2bkcH1 VAL 25 HA 0.08 -0.01 0.41 -0.75 4.13 3.85 2bkcH1 VAL 25 HB 0.02 0.19 0.15 -0.04 2.12 2.44 2bkcH1 VAL 25 HG13 0.05 -0.02 -0.09 -0.04 0.97 0.87 2bkcH1 VAL 25 HG23 0.09 0.01 0.05 -0.04 0.95 1.06 2bkcH1 LYS 26 H -0.06 0.54 -0.18 -0.55 8.42 8.17 2bkcH1 LYS 26 HA -0.06 -0.04 0.45 -0.75 4.32 3.92 2bkcH1 LYS 26 HB2 0.00 0.07 0.06 -0.04 1.87 1.96 2bkcH1 LYS 26 HB3 -0.04 0.09 0.13 -0.04 1.79 1.93 2bkcH1 LYS 26 HG2 -0.06 -0.06 -0.11 -0.04 1.46 1.19 2bkcH1 LYS 26 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.41 2bkcH1 LYS 26 HD2 0.17 -0.02 -0.04 -0.04 1.69 1.76 2bkcH1 LYS 26 HD3 0.03 -0.03 -0.11 -0.04 1.68 1.53 2bkcH1 LYS 26 HE2 0.05 0.01 -0.05 -0.04 2.99 2.95 2bkcH1 LYS 26 HE3 0.02 -0.05 0.02 -0.04 2.99 2.94 2bkcH1 ILE 27 H -0.38 0.71 -0.09 -0.55 8.25 7.94 2bkcH1 ILE 27 HA -0.35 -0.04 0.44 -0.75 4.18 3.48 2bkcH1 ILE 27 HB -0.36 0.18 0.15 -0.04 1.89 1.83 2bkcH1 ILE 27 HG12 -0.67 -0.07 0.00 -0.04 1.49 0.71 2bkcH1 ILE 27 HG13 -1.08 0.09 0.02 -0.04 1.21 0.20 2bkcH1 ILE 27 HG23 -0.35 -0.05 -0.05 -0.04 0.93 0.44 2bkcH1 ILE 27 HD13 -1.05 -0.04 -0.21 -0.04 0.88 -0.45 2bkcH1 HIS 28 H -0.31 0.44 -0.22 -0.55 8.41 7.78 2bkcH1 HIS 28 HA -0.85 -0.02 0.47 -0.75 4.63 3.48 2bkcH1 HIS 28 HB2 -0.62 0.20 0.24 -0.04 3.26 3.04 2bkcH1 HIS 28 HB3 -2.16 -0.05 -0.00 -0.04 3.20 0.94 2bkcH1 HIS 28 HD2 -0.02 0.01 -0.06 -0.04 6.97 6.85 2bkcH1 HIS 28 HE1 -0.43 -0.02 -0.01 -0.04 7.75 7.25 2bkcH1 GLN 29 H -0.30 0.54 0.03 -0.55 8.47 8.19 2bkcH1 GLN 29 HA 0.12 -0.03 0.46 -0.75 4.36 4.15 2bkcH1 GLN 29 HB2 0.05 -0.02 0.11 -0.04 2.15 2.26 2bkcH1 GLN 29 HB3 -0.03 0.19 0.15 -0.04 2.02 2.28 2bkcH1 GLN 29 HG2 0.09 -0.01 -0.29 -0.04 2.40 2.16 2bkcH1 GLN 29 HG3 0.20 -0.07 0.03 -0.04 2.39 2.52 2bkcH1 GLN 29 HE21 0.07 0.47 0.11 -0.04 6.97 7.58 2bkcH1 GLN 29 HE22 0.12 -0.13 0.04 -0.04 7.69 7.68 2bkcH1 ILE 30 H -0.17 0.49 -0.29 -0.55 8.25 7.73 2bkcH1 ILE 30 HA -0.02 -0.01 0.41 -0.75 4.18 3.81 2bkcH1 ILE 30 HB -0.18 0.13 0.17 -0.04 1.89 1.96 2bkcH1 ILE 30 HG12 -0.05 -0.09 -0.01 -0.04 1.49 1.30 2bkcH1 ILE 30 HG13 -0.09 0.12 0.02 -0.04 1.21 1.22 2bkcH1 ILE 30 HG23 -0.12 -0.03 -0.13 -0.04 0.93 0.60 2bkcH1 ILE 30 HD13 -0.14 -0.02 -0.06 -0.04 0.88 0.62 2bkcH1 HIS 31 H -0.18 0.54 -0.02 -0.55 8.41 8.21 2bkcH1 HIS 31 HA -0.21 -0.07 0.36 -0.75 4.63 3.96 2bkcH1 HIS 31 HB2 -0.36 0.05 0.17 -0.04 3.26 3.09 2bkcH1 HIS 31 HB3 -0.49 0.13 0.20 -0.04 3.20 3.00 2bkcH1 HIS 31 HD2 0.11 -0.00 -0.04 -0.04 6.97 6.99 2bkcH1 HIS 31 HE1 -0.22 -0.10 -0.03 -0.04 7.75 7.35 2bkcH1 TRP 32 H -0.14 0.63 -0.11 -0.55 7.97 7.80 2bkcH1 TRP 32 HA -0.23 -0.01 0.26 -0.75 4.62 3.89 2bkcH1 TRP 32 HB2 -0.29 0.03 0.10 -0.04 3.23 3.03 2bkcH1 TRP 32 HB3 -0.47 -0.05 0.02 -0.04 3.23 2.68 2bkcH1 TRP 32 HD1 -0.06 -0.02 -0.07 -0.04 7.22 7.04 2bkcH1 TRP 32 HE1 0.04 -0.04 -0.01 -0.04 10.20 10.15 2bkcH1 TRP 32 HE3 -0.06 0.01 -0.08 -0.04 7.59 7.42 2bkcH1 TRP 32 HZ2 -0.59 -0.02 -0.01 -0.04 7.44 6.78 2bkcH1 TRP 32 HZ3 -0.04 -0.02 -0.04 -0.04 7.13 6.99 2bkcH1 TRP 32 HH2 -0.28 -0.02 -0.02 -0.04 7.19 6.83 2bkcH1 TYR 33 H 0.08 0.48 -0.16 -0.55 8.29 8.13 2bkcH1 TYR 33 HA -0.12 0.12 0.63 -0.75 4.56 4.43 2bkcH1 TYR 33 HB2 -0.44 0.18 0.11 -0.04 3.06 2.86 2bkcH1 TYR 33 HB3 -0.93 -0.10 0.11 -0.04 2.98 2.02 2bkcH1 TYR 33 HD2 -0.22 0.10 0.06 -0.04 7.15 7.04 2bkcH1 TYR 33 HE2 0.09 -0.03 -0.00 -0.04 6.85 6.86 2bkcH1 MET 34 H 0.04 0.34 -0.30 -0.55 8.47 8.00 2bkcH1 MET 34 HA 0.08 -0.05 0.31 -0.75 4.52 4.11 2bkcH1 MET 34 HB2 0.02 -0.16 0.03 -0.04 2.15 1.99 2bkcH1 MET 34 HB3 -0.02 0.53 0.14 -0.04 2.03 2.63 2bkcH1 MET 34 HG2 -0.03 0.14 0.06 -0.04 2.63 2.75 2bkcH1 MET 34 HG3 0.10 -0.17 -0.29 -0.04 2.56 2.15 2bkcH1 MET 34 HE3 -0.10 0.01 -0.30 -0.04 2.10 1.67 2bkcH1 ARG 35 H 0.10 0.13 0.24 -0.55 8.46 8.38 2bkcH1 ARG 35 HA 0.08 0.18 0.89 -0.75 4.34 4.74 2bkcH1 ARG 35 HB2 0.07 -0.00 0.09 -0.04 1.90 2.01 2bkcH1 ARG 35 HB3 0.04 -0.08 0.08 -0.04 1.80 1.80 2bkcH1 ARG 35 HG2 -0.02 0.10 -0.05 -0.04 1.67 1.65 2bkcH1 ARG 35 HG3 0.06 0.25 -0.28 -0.04 1.67 1.65 2bkcH1 ARG 35 HD2 0.05 -0.06 0.00 -0.04 3.22 3.17 2bkcH1 ARG 35 HD3 -0.01 -0.06 0.02 -0.04 3.22 3.13 2bkcH1 GLY 36 H 0.05 0.22 0.21 -0.55 8.43 8.36 2bkcH1 GLY 36 HA2 0.07 0.09 0.36 -0.51 4.01 4.03 2bkcH1 GLY 36 HA3 0.08 0.13 0.85 -0.51 4.01 4.57 2bkcH1 HIS 37 H 0.14 0.20 0.21 -0.55 8.41 8.42 2bkcH1 HIS 37 HA 0.11 0.11 0.29 -0.75 4.63 4.40 2bkcH1 HIS 37 HB2 0.07 0.00 0.16 -0.04 3.26 3.46 2bkcH1 HIS 37 HB3 0.09 0.06 0.08 -0.04 3.20 3.38 2bkcH1 HIS 37 HD2 0.06 -0.05 -0.03 -0.04 6.97 6.90 2bkcH1 HIS 37 HE1 0.03 0.03 0.03 -0.04 7.75 7.80 2bkcH1 ASN 38 H 0.21 0.10 -0.40 -0.55 8.53 7.90 2bkcH1 ASN 38 HA 0.22 0.16 0.62 -0.75 4.76 5.01 2bkcH1 ASN 38 HB2 0.23 0.05 -0.05 -0.04 2.88 3.07 2bkcH1 ASN 38 HB3 0.32 0.02 0.07 -0.04 2.79 3.15 2bkcH1 ASN 38 HD21 0.13 0.07 -0.06 -0.04 7.03 7.13 2bkcH1 ASN 38 HD22 0.26 0.02 -0.10 -0.04 7.74 7.88 2bkcH1 PHE 39 H 0.24 0.43 -0.37 -0.55 8.34 8.09 2bkcH1 PHE 39 HA -0.07 0.07 0.18 -0.75 4.62 4.05 2bkcH1 PHE 39 HB2 -0.11 0.02 -0.01 -0.04 3.15 3.01 2bkcH1 PHE 39 HB3 -0.25 -0.03 0.06 -0.04 3.06 2.80 2bkcH1 PHE 39 HD2 -0.90 0.06 -0.17 -0.04 7.28 6.23 2bkcH1 PHE 39 HE2 -0.41 0.08 -0.00 -0.04 7.38 7.01 2bkcH1 PHE 39 HZ -0.26 0.00 -0.00 -0.04 7.32 7.02 2bkcH1 PHE 40 H 0.29 0.17 -0.15 -0.55 8.34 8.10 2bkcH1 PHE 40 HA -0.05 0.14 0.63 -0.75 4.62 4.59 2bkcH1 PHE 40 HB2 0.10 0.01 0.10 -0.04 3.15 3.32 2bkcH1 PHE 40 HB3 0.06 0.03 0.02 -0.04 3.06 3.14 2bkcH1 PHE 40 HD2 0.14 0.01 0.03 -0.04 7.28 7.42 2bkcH1 PHE 40 HE2 0.11 0.02 -0.00 -0.04 7.38 7.46 2bkcH1 PHE 40 HZ 0.05 0.02 -0.00 -0.04 7.32 7.35 2bkcH1 THR 41 H 0.18 0.14 -0.13 -0.55 8.28 7.92 2bkcH1 THR 41 HA 0.08 0.09 0.33 -0.75 4.39 4.14 2bkcH1 THR 41 HB 0.12 -0.01 0.10 -0.04 4.32 4.50 2bkcH1 THR 41 HG23 0.17 -0.00 -0.00 -0.04 1.22 1.35 2bkcH1 LEU 42 H -0.03 0.35 -0.33 -0.55 8.37 7.82 2bkcH1 LEU 42 HA -0.10 0.13 0.78 -0.75 4.35 4.41 2bkcH1 LEU 42 HB2 -0.07 0.13 0.03 -0.04 1.64 1.69 2bkcH1 LEU 42 HB3 -0.12 0.05 -0.11 -0.04 1.64 1.41 2bkcH1 LEU 42 HG -0.25 -0.01 -0.03 -0.04 1.64 1.31 2bkcH1 LEU 42 HD13 -0.55 0.00 -0.03 -0.04 0.93 0.32 2bkcH1 LEU 42 HD23 -0.20 -0.01 -0.08 -0.04 0.89 0.57 2bkcH1 GLY 43 H -0.19 0.42 -0.05 -0.55 8.43 8.06 2bkcH1 GLY 43 HA2 0.03 0.06 0.58 -0.51 4.01 4.17 2bkcH1 GLY 43 HA3 -0.21 0.20 0.39 -0.51 4.01 3.87 2bkcH1 GLU 44 H -0.03 0.38 -0.19 -0.55 8.60 8.22 2bkcH1 GLU 44 HA -0.03 0.06 0.57 -0.75 4.29 4.14 2bkcH1 GLU 44 HB2 0.02 0.11 0.07 -0.04 2.09 2.24 2bkcH1 GLU 44 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 2bkcH1 GLU 44 HG2 0.04 -0.03 0.05 -0.04 2.34 2.35 2bkcH1 GLU 44 HG3 0.06 -0.01 0.05 -0.04 2.34 2.40 2bkcH1 LYS 45 H -0.04 0.19 -0.36 -0.55 8.42 7.66 2bkcH1 LYS 45 HA 0.00 0.05 0.45 -0.75 4.32 4.07 2bkcH1 LYS 45 HB2 0.02 0.10 0.16 -0.04 1.87 2.11 2bkcH1 LYS 45 HB3 0.14 -0.03 0.06 -0.04 1.79 1.93 2bkcH1 LYS 45 HG2 -0.02 0.14 0.10 -0.04 1.46 1.64 2bkcH1 LYS 45 HG3 -0.03 0.01 0.06 -0.04 1.46 1.46 2bkcH1 LYS 45 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.60 2bkcH1 LYS 45 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 2bkcH1 LYS 45 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 2bkcH1 LYS 45 HE3 -0.10 0.02 0.00 -0.04 2.99 2.87 2bkcH1 MET 46 H -0.11 0.42 -0.26 -0.55 8.47 7.97 2bkcH1 MET 46 HA -0.19 0.01 0.53 -0.75 4.52 4.13 2bkcH1 MET 46 HB2 -0.20 0.12 0.21 -0.04 2.15 2.23 2bkcH1 MET 46 HB3 -0.32 0.01 0.03 -0.04 2.03 1.71 2bkcH1 MET 46 HG2 -0.14 0.21 0.02 -0.04 2.63 2.68 2bkcH1 MET 46 HG3 -0.15 -0.02 -0.02 -0.04 2.56 2.33 2bkcH1 MET 46 HE3 -0.30 -0.01 -0.14 -0.04 2.10 1.61 2bkcH1 ASP 47 H -0.26 0.55 -0.11 -0.55 8.40 8.03 2bkcH1 ASP 47 HA -0.29 0.03 0.56 -0.75 4.63 4.18 2bkcH1 ASP 47 HB2 -0.11 0.16 0.17 -0.04 2.71 2.89 2bkcH1 ASP 47 HB3 -0.10 -0.06 0.01 -0.04 2.70 2.51 2bkcH1 ASP 48 H -0.06 0.42 -0.24 -0.55 8.40 7.97 2bkcH1 ASP 48 HA -0.01 0.04 0.51 -0.75 4.63 4.42 2bkcH1 ASP 48 HB2 0.02 0.13 0.12 -0.04 2.71 2.94 2bkcH1 ASP 48 HB3 0.03 -0.05 0.01 -0.04 2.70 2.64 2bkcH1 LEU 49 H -0.04 0.49 -0.10 -0.55 8.37 8.17 2bkcH1 LEU 49 HA 0.06 0.00 0.46 -0.75 4.35 4.11 2bkcH1 LEU 49 HB2 -0.05 0.22 0.21 -0.04 1.64 1.98 2bkcH1 LEU 49 HB3 -0.17 0.07 0.12 -0.04 1.64 1.62 2bkcH1 LEU 49 HG -0.05 -0.05 0.03 -0.04 1.64 1.53 2bkcH1 LEU 49 HD13 -0.30 -0.01 0.02 -0.04 0.93 0.61 2bkcH1 LEU 49 HD23 -0.23 0.00 -0.01 -0.04 0.89 0.61 2bkcH1 TYR 50 H -0.05 0.54 -0.25 -0.55 8.29 7.97 2bkcH1 TYR 50 HA -0.26 0.01 0.33 -0.75 4.56 3.89 2bkcH1 TYR 50 HB2 -0.44 0.13 0.12 -0.04 3.06 2.82 2bkcH1 TYR 50 HB3 -0.26 0.11 0.14 -0.04 2.98 2.94 2bkcH1 TYR 50 HD2 -0.34 0.04 -0.06 -0.04 7.15 6.74 2bkcH1 TYR 50 HE2 -0.02 0.01 -0.10 -0.04 6.85 6.70 2bkcH1 SER 51 H 0.02 0.43 -0.14 -0.55 8.46 8.22 2bkcH1 SER 51 HA -0.09 0.03 0.48 -0.75 4.49 4.15 2bkcH1 SER 51 HB2 -0.01 0.13 0.20 -0.04 3.95 4.24 2bkcH1 SER 51 HB3 -0.03 -0.04 -0.05 -0.04 3.93 3.78 2bkcH1 GLU 52 H -0.05 0.69 -0.12 -0.55 8.60 8.57 2bkcH1 GLU 52 HA -0.13 -0.01 0.42 -0.75 4.29 3.81 2bkcH1 GLU 52 HB2 -0.05 0.04 0.13 -0.04 2.09 2.18 2bkcH1 GLU 52 HB3 -0.08 0.07 0.19 -0.04 1.99 2.13 2bkcH1 GLU 52 HG2 -0.49 -0.05 -0.11 -0.04 2.34 1.64 2bkcH1 GLU 52 HG3 -0.16 -0.04 0.05 -0.04 2.34 2.16 2bkcH1 PHE 53 H 0.02 0.69 -0.12 -0.55 8.34 8.38 2bkcH1 PHE 53 HA -0.15 -0.03 0.39 -0.75 4.62 4.08 2bkcH1 PHE 53 HB2 -0.22 0.16 0.07 -0.04 3.15 3.12 2bkcH1 PHE 53 HB3 -0.05 -0.05 0.05 -0.04 3.06 2.98 2bkcH1 PHE 53 HD2 -0.05 0.11 0.06 -0.04 7.28 7.37 2bkcH1 PHE 53 HE2 -0.12 -0.01 -0.02 -0.04 7.38 7.19 2bkcH1 PHE 53 HZ 0.08 -0.01 -0.04 -0.04 7.32 7.31 2bkcH1 GLY 54 H -0.20 0.42 -0.34 -0.55 8.43 7.76 2bkcH1 GLY 54 HA2 -0.16 0.01 0.65 -0.51 4.01 3.99 2bkcH1 GLY 54 HA3 -0.22 0.11 0.31 -0.51 4.01 3.70 2bkcH1 GLU 55 H -0.13 0.65 0.05 -0.55 8.60 8.62 2bkcH1 GLU 55 HA -0.05 0.01 0.51 -0.75 4.29 4.00 2bkcH1 GLU 55 HB2 -0.04 -0.07 0.00 -0.04 2.09 1.94 2bkcH1 GLU 55 HB3 -0.05 -0.01 0.12 -0.04 1.99 2.00 2bkcH1 GLU 55 HG2 -0.07 -0.06 0.06 -0.04 2.34 2.23 2bkcH1 GLU 55 HG3 -0.15 0.22 0.34 -0.04 2.34 2.71 2bkcH1 GLN 56 H -0.27 0.63 0.00 -0.55 8.47 8.28 2bkcH1 GLN 56 HA -0.44 -0.02 0.28 -0.75 4.36 3.42 2bkcH1 GLN 56 HB2 -0.42 0.07 0.14 -0.04 2.15 1.90 2bkcH1 GLN 56 HB3 -0.34 -0.00 -0.09 -0.04 2.02 1.55 2bkcH1 GLN 56 HG2 -2.94 -0.05 0.03 -0.04 2.40 -0.61 2bkcH1 GLN 56 HG3 -0.98 0.04 0.02 -0.04 2.39 1.42 2bkcH1 GLN 56 HE21 -0.39 0.03 -0.00 -0.04 6.97 6.57 2bkcH1 GLN 56 HE22 -0.67 0.00 -0.01 -0.04 7.69 6.97 2bkcH1 MET 57 H -0.09 0.44 -0.38 -0.55 8.47 7.89 2bkcH1 MET 57 HA 0.00 -0.04 0.37 -0.75 4.52 4.10 2bkcH1 MET 57 HB2 -0.04 0.19 0.18 -0.04 2.15 2.44 2bkcH1 MET 57 HB3 -0.06 0.10 0.16 -0.04 2.03 2.19 2bkcH1 MET 57 HG2 -0.06 -0.07 0.12 -0.04 2.63 2.58 2bkcH1 MET 57 HG3 -0.12 -0.04 -0.02 -0.04 2.56 2.34 2bkcH1 MET 57 HE3 -0.06 0.00 -0.02 -0.04 2.10 1.99 2bkcH1 ASP 58 H -0.03 0.56 -0.06 -0.55 8.40 8.32 2bkcH1 ASP 58 HA 0.01 -0.02 0.47 -0.75 4.63 4.34 2bkcH1 ASP 58 HB2 -0.01 0.24 0.25 -0.04 2.71 3.15 2bkcH1 ASP 58 HB3 0.02 -0.07 -0.07 -0.04 2.70 2.54 2bkcH1 GLU 59 H 0.05 0.54 -0.21 -0.55 8.60 8.43 2bkcH1 GLU 59 HA 0.07 0.00 0.35 -0.75 4.29 3.96 2bkcH1 GLU 59 HB2 0.39 0.06 0.06 -0.04 2.09 2.57 2bkcH1 GLU 59 HB3 0.18 -0.06 0.01 -0.04 1.99 2.08 2bkcH1 GLU 59 HG2 0.08 -0.04 -0.02 -0.04 2.34 2.31 2bkcH1 GLU 59 HG3 0.11 0.12 -0.17 -0.04 2.34 2.36 2bkcH1 VAL 60 H 0.16 0.66 0.01 -0.55 8.24 8.52 2bkcH1 VAL 60 HA 0.10 -0.04 0.53 -0.75 4.13 3.97 2bkcH1 VAL 60 HB 0.07 0.15 0.18 -0.04 2.12 2.48 2bkcH1 VAL 60 HG13 0.03 -0.04 -0.07 -0.04 0.97 0.84 2bkcH1 VAL 60 HG23 0.24 0.02 0.01 -0.04 0.95 1.18 2bkcH1 ALA 61 H 0.04 0.72 -0.06 -0.55 8.40 8.56 2bkcH1 ALA 61 HA 0.02 -0.05 0.34 -0.75 4.34 3.89 2bkcH1 ALA 61 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 2bkcH1 GLU 62 H 0.04 0.58 -0.14 -0.55 8.60 8.53 2bkcH1 GLU 62 HA 0.02 0.03 0.55 -0.75 4.29 4.13 2bkcH1 GLU 62 HB2 0.03 0.08 0.11 -0.04 2.09 2.28 2bkcH1 GLU 62 HB3 0.02 -0.06 0.04 -0.04 1.99 1.94 2bkcH1 GLU 62 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 2bkcH1 GLU 62 HG3 0.03 0.15 0.06 -0.04 2.34 2.54 2bkcH1 ARG 63 H 0.03 0.56 -0.14 -0.55 8.46 8.35 2bkcH1 ARG 63 HA 0.01 0.04 0.61 -0.75 4.34 4.24 2bkcH1 ARG 63 HB2 0.01 0.05 0.11 -0.04 1.90 2.04 2bkcH1 ARG 63 HB3 0.02 0.08 0.21 -0.04 1.80 2.07 2bkcH1 ARG 63 HG2 -0.02 -0.04 -0.03 -0.04 1.67 1.54 2bkcH1 ARG 63 HG3 0.00 -0.03 -0.17 -0.04 1.67 1.43 2bkcH1 ARG 63 HD2 -0.00 0.04 0.07 -0.04 3.22 3.27 2bkcH1 ARG 63 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.12 2bkcH1 LEU 64 H 0.02 0.76 0.00 -0.55 8.37 8.60 2bkcH1 LEU 64 HA 0.00 -0.05 0.37 -0.75 4.35 3.92 2bkcH1 LEU 64 HB2 -0.00 0.00 0.03 -0.04 1.64 1.63 2bkcH1 LEU 64 HB3 -0.01 0.23 0.06 -0.04 1.64 1.88 2bkcH1 LEU 64 HG -0.04 -0.04 -0.36 -0.04 1.64 1.16 2bkcH1 LEU 64 HD13 -0.03 -0.02 0.06 -0.04 0.93 0.90 2bkcH1 LEU 64 HD23 -0.09 0.00 -0.20 -0.04 0.89 0.56 2bkcH1 LEU 65 H 0.01 0.38 -0.38 -0.55 8.37 7.83 2bkcH1 LEU 65 HA -0.00 0.18 0.37 -0.75 4.35 4.14 2bkcH1 LEU 65 HB2 0.01 0.07 0.24 -0.04 1.64 1.91 2bkcH1 LEU 65 HB3 0.01 0.00 -0.03 -0.04 1.64 1.58 2bkcH1 LEU 65 HG 0.01 -0.04 0.02 -0.04 1.64 1.59 2bkcH1 LEU 65 HD13 0.00 0.01 0.03 -0.04 0.93 0.92 2bkcH1 LEU 65 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 2bkcH1 ALA 66 H 0.00 0.50 -0.16 -0.55 8.40 8.20 2bkcH1 ALA 66 HA 0.00 0.02 0.49 -0.75 4.34 4.10 2bkcH1 ALA 66 HB3 0.00 0.01 0.15 -0.04 1.41 1.53 2bkcH1 ILE 67 H -0.00 0.34 -0.46 -0.55 8.25 7.58 2bkcH1 ILE 67 HA -0.00 0.18 0.91 -0.75 4.18 4.51 2bkcH1 ILE 67 HB -0.00 -0.06 0.17 -0.04 1.89 1.95 2bkcH1 ILE 67 HG12 -0.00 0.18 0.09 -0.04 1.49 1.72 2bkcH1 ILE 67 HG13 -0.00 -0.01 -0.12 -0.04 1.21 1.04 2bkcH1 ILE 67 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.83 2bkcH1 ILE 67 HD13 0.00 -0.05 -0.09 -0.04 0.88 0.70 2bkcH1 GLY 68 H -0.00 0.49 -0.21 -0.55 8.43 8.16 2bkcH1 GLY 68 HA2 -0.00 0.04 0.31 -0.51 4.01 3.85 2bkcH1 GLY 68 HA3 -0.00 0.06 0.64 -0.51 4.01 4.20 2bkcH1 GLY 69 H -0.01 0.47 0.05 -0.55 8.43 8.39 2bkcH1 GLY 69 HA2 -0.02 0.04 0.39 -0.51 4.01 3.90 2bkcH1 GLY 69 HA3 -0.03 -0.05 0.20 -0.51 4.01 3.62 2bkcH1 SER 70 H -0.07 0.12 0.01 -0.55 8.46 7.98 2bkcH1 SER 70 HA -0.02 0.24 0.84 -0.75 4.49 4.79 2bkcH1 SER 70 HB2 -0.04 -0.07 0.10 -0.04 3.95 3.90 2bkcH1 SER 70 HB3 -0.02 0.03 -0.00 -0.04 3.93 3.90 2bkcH1 PRO 71 HA -0.15 -0.05 0.44 -0.51 4.44 4.17 2bkcH1 PRO 71 HB2 0.07 0.18 -0.08 -0.04 2.28 2.41 2bkcH1 PRO 71 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 2bkcH1 PRO 71 HG2 0.03 0.01 0.02 -0.04 2.03 2.05 2bkcH1 PRO 71 HG3 0.02 0.09 0.03 -0.04 2.03 2.12 2bkcH1 PRO 71 HD2 -0.01 0.12 0.15 -0.04 3.68 3.90 2bkcH1 PRO 71 HD3 -0.02 0.15 -0.13 -0.04 3.65 3.61 2bkcH1 PHE 72 H -0.31 0.06 0.17 -0.55 8.34 7.71 2bkcH1 PHE 72 HA 0.02 0.04 0.56 -0.75 4.62 4.49 2bkcH1 PHE 72 HB2 0.31 0.02 -0.02 -0.04 3.15 3.42 2bkcH1 PHE 72 HB3 0.09 -0.11 -0.08 -0.04 3.06 2.91 2bkcH1 PHE 72 HD2 0.07 0.03 -0.01 -0.04 7.28 7.33 2bkcH1 PHE 72 HE2 0.04 0.01 -0.16 -0.04 7.38 7.23 2bkcH1 PHE 72 HZ 0.06 0.02 -0.04 -0.04 7.32 7.32 2bkcH1 SER 73 H 0.01 0.01 0.12 -0.55 8.46 8.06 2bkcH1 SER 73 HA 0.14 0.16 0.64 -0.75 4.49 4.67 2bkcH1 SER 73 HB2 0.05 -0.02 0.12 -0.04 3.95 4.06 2bkcH1 SER 73 HB3 0.09 0.17 -0.36 -0.04 3.93 3.79 2bkcH1 THR 74 H -0.69 0.24 0.13 -0.55 8.28 7.41 2bkcH1 THR 74 HA -0.23 0.23 0.74 -0.75 4.39 4.38 2bkcH1 THR 74 HB -0.17 -0.09 0.09 -0.04 4.32 4.10 2bkcH1 THR 74 HG23 -0.08 0.05 -0.11 -0.04 1.22 1.05 2bkcH1 LEU 75 H -0.17 0.25 0.13 -0.55 8.37 8.03 2bkcH1 LEU 75 HA -0.03 0.13 0.47 -0.75 4.35 4.17 2bkcH1 LEU 75 HB2 -0.03 -0.03 0.13 -0.04 1.64 1.67 2bkcH1 LEU 75 HB3 0.02 0.07 -0.06 -0.04 1.64 1.62 2bkcH1 LEU 75 HG 0.15 0.05 0.04 -0.04 1.64 1.83 2bkcH1 LEU 75 HD13 0.06 -0.00 0.03 -0.04 0.93 0.98 2bkcH1 LEU 75 HD23 0.06 0.02 0.00 -0.04 0.89 0.93 2bkcH1 LYS 76 H -0.14 0.08 -0.16 -0.55 8.42 7.64 2bkcH1 LYS 76 HA -0.07 0.12 0.38 -0.75 4.32 4.00 2bkcH1 LYS 76 HB2 -0.08 -0.01 0.10 -0.04 1.87 1.84 2bkcH1 LYS 76 HB3 -0.10 -0.00 0.01 -0.04 1.79 1.66 2bkcH1 LYS 76 HG2 -0.05 0.02 0.00 -0.04 1.46 1.39 2bkcH1 LYS 76 HG3 -0.04 0.03 0.03 -0.04 1.46 1.43 2bkcH1 LYS 76 HD2 -0.03 0.02 -0.00 -0.04 1.69 1.63 2bkcH1 LYS 76 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.54 2bkcH1 LYS 76 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.86 2bkcH1 LYS 76 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 2bkcH1 GLU 77 H -0.24 0.03 -0.18 -0.55 8.60 7.66 2bkcH1 GLU 77 HA -0.24 0.11 0.45 -0.75 4.29 3.86 2bkcH1 GLU 77 HB2 -0.30 -0.07 0.14 -0.04 2.09 1.82 2bkcH1 GLU 77 HB3 -0.38 0.05 0.01 -0.04 1.99 1.63 2bkcH1 GLU 77 HG2 -0.06 0.09 0.03 -0.04 2.34 2.36 2bkcH1 GLU 77 HG3 -0.10 -0.05 0.03 -0.04 2.34 2.18 2bkcH1 PHE 78 H -0.41 0.37 -0.21 -0.55 8.34 7.53 2bkcH1 PHE 78 HA -0.17 -0.00 0.44 -0.75 4.62 4.14 2bkcH1 PHE 78 HB2 -0.04 0.11 0.12 -0.04 3.15 3.31 2bkcH1 PHE 78 HB3 -0.04 0.06 0.07 -0.04 3.06 3.10 2bkcH1 PHE 78 HD2 0.02 -0.03 -0.11 -0.04 7.28 7.12 2bkcH1 PHE 78 HE2 0.08 0.08 -0.31 -0.04 7.38 7.20 2bkcH1 PHE 78 HZ 0.05 0.05 -0.17 -0.04 7.32 7.21 2bkcH1 LEU 79 H 0.01 0.41 -0.18 -0.55 8.37 8.07 2bkcH1 LEU 79 HA 0.01 0.06 0.43 -0.75 4.35 4.10 2bkcH1 LEU 79 HB2 -0.02 0.04 0.20 -0.04 1.64 1.82 2bkcH1 LEU 79 HB3 -0.01 0.00 -0.04 -0.04 1.64 1.55 2bkcH1 LEU 79 HG 0.05 0.01 0.01 -0.04 1.64 1.66 2bkcH1 LEU 79 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 2bkcH1 LEU 79 HD23 0.02 0.00 -0.01 -0.04 0.89 0.87 2bkcH1 GLU 80 H -0.09 0.52 0.04 -0.55 8.60 8.53 2bkcH1 GLU 80 HA -0.05 0.00 0.44 -0.75 4.29 3.93 2bkcH1 GLU 80 HB2 -0.17 0.02 0.15 -0.04 2.09 2.05 2bkcH1 GLU 80 HB3 -0.09 -0.03 0.03 -0.04 1.99 1.86 2bkcH1 GLU 80 HG2 -0.05 -0.02 0.04 -0.04 2.34 2.28 2bkcH1 GLU 80 HG3 -0.07 0.07 0.08 -0.04 2.34 2.38 2bkcH1 ASN 81 H -0.16 0.25 -0.52 -0.55 8.53 7.55 2bkcH1 ASN 81 HA -0.03 0.18 0.60 -0.75 4.76 4.76 2bkcH1 ASN 81 HB2 -0.48 0.05 0.09 -0.04 2.88 2.50 2bkcH1 ASN 81 HB3 -0.02 -0.08 0.06 -0.04 2.79 2.70 2bkcH1 ASN 81 HD21 -0.42 -0.09 -0.03 -0.04 7.03 6.45 2bkcH1 ASN 81 HD22 -0.77 0.49 0.12 -0.04 7.74 7.54 2bkcH1 ALA 82 H -0.07 0.38 0.03 -0.55 8.40 8.19 2bkcH1 ALA 82 HA -0.34 -0.07 0.27 -0.75 4.34 3.45 2bkcH1 ALA 82 HB3 -0.07 -0.02 0.02 -0.04 1.41 1.30 2bkcH1 SER 83 H -0.06 0.02 0.20 -0.55 8.46 8.08 2bkcH1 SER 83 HA 0.05 0.26 0.85 -0.75 4.49 4.89 2bkcH1 SER 83 HB2 0.08 -0.02 0.08 -0.04 3.95 4.04 2bkcH1 SER 83 HB3 0.15 0.06 0.10 -0.04 3.93 4.20 2bkcH1 VAL 84 H -0.04 -0.03 0.06 -0.55 8.24 7.69 2bkcH1 VAL 84 HA -0.03 0.07 0.63 -0.75 4.13 4.04 2bkcH1 VAL 84 HB -0.04 -0.03 0.12 -0.04 2.12 2.12 2bkcH1 VAL 84 HG13 -0.02 0.01 -0.20 -0.04 0.97 0.72 2bkcH1 VAL 84 HG23 -0.11 -0.00 0.07 -0.04 0.95 0.86 2bkcH1 GLU 85 H -0.02 0.11 0.16 -0.55 8.60 8.31 2bkcH1 GLU 85 HA 0.00 0.19 0.65 -0.75 4.29 4.39 2bkcH1 GLU 85 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.07 2bkcH1 GLU 85 HB3 -0.00 0.03 -0.10 -0.04 1.99 1.88 2bkcH1 GLU 85 HG2 0.00 0.02 -0.05 -0.04 2.34 2.27 2bkcH1 GLU 85 HG3 0.00 0.13 -0.20 -0.04 2.34 2.23 2bkcH1 GLU 86 H 0.01 0.24 0.17 -0.55 8.60 8.48 2bkcH1 GLU 86 HA 0.01 0.15 0.82 -0.75 4.29 4.53 2bkcH1 GLU 86 HB2 0.03 0.00 -0.04 -0.04 2.09 2.03 2bkcH1 GLU 86 HB3 0.02 0.04 -0.11 -0.04 1.99 1.91 2bkcH1 GLU 86 HG2 0.02 0.04 -0.00 -0.04 2.34 2.36 2bkcH1 GLU 86 HG3 0.02 0.00 -0.04 -0.04 2.34 2.28 2bkcH1 ALA 87 H 0.02 0.26 0.12 -0.55 8.40 8.25 2bkcH1 ALA 87 HA 0.01 0.16 0.62 -0.75 4.34 4.38 2bkcH1 ALA 87 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.35 2bkcH1 PRO 88 HA 0.05 0.05 0.46 -0.51 4.44 4.49 2bkcH1 PRO 88 HB2 0.02 0.08 -0.09 -0.04 2.28 2.25 2bkcH1 PRO 88 HB3 0.04 0.02 0.05 -0.04 2.02 2.08 2bkcH1 PRO 88 HG2 -0.01 0.01 0.01 -0.04 2.03 1.99 2bkcH1 PRO 88 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 2bkcH1 PRO 88 HD2 -0.00 0.10 0.20 -0.04 3.68 3.93 2bkcH1 PRO 88 HD3 0.01 0.14 0.11 -0.04 3.65 3.87 2bkcH1 TYR 89 H 0.05 0.12 0.13 -0.55 8.29 8.04 2bkcH1 TYR 89 HA -0.17 0.11 0.69 -0.75 4.56 4.44 2bkcH1 TYR 89 HB2 -0.50 -0.00 0.08 -0.04 3.06 2.60 2bkcH1 TYR 89 HB3 -0.87 -0.01 0.13 -0.04 2.98 2.18 2bkcH1 TYR 89 HD2 -0.34 -0.01 -0.17 -0.04 7.15 6.59 2bkcH1 TYR 89 HE2 -0.04 -0.04 -0.09 -0.04 6.85 6.64 2bkcH1 THR 90 H -0.33 0.14 0.10 -0.55 8.28 7.64 2bkcH1 THR 90 HA -0.05 0.16 0.78 -0.75 4.39 4.52 2bkcH1 THR 90 HB -0.06 -0.01 -0.01 -0.04 4.32 4.21 2bkcH1 THR 90 HG23 -0.04 0.02 -0.25 -0.04 1.22 0.91 2bkcH1 LYS 91 H -0.23 0.06 0.15 -0.55 8.42 7.85 2bkcH1 LYS 91 HA -0.13 0.11 0.58 -0.75 4.32 4.13 2bkcH1 LYS 91 HB2 -0.18 -0.02 0.10 -0.04 1.87 1.72 2bkcH1 LYS 91 HB3 -0.12 0.07 0.07 -0.04 1.79 1.78 2bkcH1 LYS 91 HG2 -0.09 -0.05 0.02 -0.04 1.46 1.29 2bkcH1 LYS 91 HG3 -0.09 -0.01 0.06 -0.04 1.46 1.38 2bkcH1 LYS 91 HD2 -0.06 0.03 0.04 -0.04 1.69 1.66 2bkcH1 LYS 91 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.58 2bkcH1 LYS 91 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 2bkcH1 LYS 91 HE3 -0.05 0.01 0.01 -0.04 2.99 2.92 2bkcH1 PRO 92 HA -0.07 0.10 0.36 -0.51 4.44 4.32 2bkcH1 PRO 92 HB2 0.02 -0.04 -0.05 -0.04 2.28 2.17 2bkcH1 PRO 92 HB3 0.09 0.05 0.09 -0.04 2.02 2.21 2bkcH1 PRO 92 HG2 0.00 -0.00 0.07 -0.04 2.03 2.06 2bkcH1 PRO 92 HG3 0.02 0.09 0.09 -0.04 2.03 2.20 2bkcH1 PRO 92 HD2 -0.06 0.05 0.19 -0.04 3.68 3.81 2bkcH1 PRO 92 HD3 -0.07 0.17 0.29 -0.04 3.65 4.00 2bkcH1 LYS 93 H 0.22 0.27 0.19 -0.55 8.42 8.54 2bkcH1 LYS 93 HA -0.01 0.11 0.84 -0.75 4.32 4.51 2bkcH1 LYS 93 HB2 0.13 0.05 -0.02 -0.04 1.87 1.99 2bkcH1 LYS 93 HB3 0.10 0.01 -0.02 -0.04 1.79 1.84 2bkcH1 LYS 93 HG2 -0.00 -0.08 -0.06 -0.04 1.46 1.28 2bkcH1 LYS 93 HG3 -0.06 0.04 0.03 -0.04 1.46 1.44 2bkcH1 LYS 93 HD2 -0.22 0.08 -0.13 -0.04 1.69 1.38 2bkcH1 LYS 93 HD3 -0.23 0.02 -0.10 -0.04 1.68 1.32 2bkcH1 LYS 93 HE2 -0.05 -0.03 -0.06 -0.04 2.99 2.80 2bkcH1 LYS 93 HE3 -0.09 0.03 -0.07 -0.04 2.99 2.82 2bkcH1 THR 94 H 0.03 0.12 0.14 -0.55 8.28 8.02 2bkcH1 THR 94 HA 0.05 0.15 0.63 -0.75 4.39 4.47 2bkcH1 THR 94 HB 0.04 -0.55 0.00 -0.04 4.32 3.77 2bkcH1 THR 94 HG23 0.03 0.01 0.15 -0.04 1.22 1.37 2bkcH1 MET 95 H 0.06 0.19 0.22 -0.55 8.47 8.40 2bkcH1 MET 95 HA 0.07 0.16 0.57 -0.75 4.52 4.56 2bkcH1 MET 95 HB2 0.09 0.17 0.22 -0.04 2.15 2.59 2bkcH1 MET 95 HB3 0.11 -0.03 0.08 -0.04 2.03 2.16 2bkcH1 MET 95 HG2 0.16 -0.04 -0.05 -0.04 2.63 2.66 2bkcH1 MET 95 HG3 0.12 0.01 -0.07 -0.04 2.56 2.58 2bkcH1 MET 95 HE3 0.07 -0.03 -0.24 -0.04 2.10 1.86 2bkcH1 ASP 96 H 0.06 0.06 -0.07 -0.55 8.40 7.89 2bkcH1 ASP 96 HA 0.09 0.15 0.45 -0.75 4.63 4.56 2bkcH1 ASP 96 HB2 0.03 -0.11 0.11 -0.04 2.71 2.71 2bkcH1 ASP 96 HB3 0.03 0.08 -0.04 -0.04 2.70 2.74 2bkcH1 GLN 97 H 0.04 0.00 -0.26 -0.55 8.47 7.70 2bkcH1 GLN 97 HA 0.02 0.07 0.31 -0.75 4.36 4.01 2bkcH1 GLN 97 HB2 0.03 0.03 0.14 -0.04 2.15 2.31 2bkcH1 GLN 97 HB3 0.01 0.08 -0.03 -0.04 2.02 2.04 2bkcH1 GLN 97 HG2 0.00 0.07 0.04 -0.04 2.40 2.47 2bkcH1 GLN 97 HG3 0.01 -0.09 0.07 -0.04 2.39 2.34 2bkcH1 GLN 97 HE21 -0.02 0.07 0.03 -0.04 6.97 7.01 2bkcH1 GLN 97 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 2bkcH1 LEU 98 H 0.04 0.48 -0.13 -0.55 8.37 8.22 2bkcH1 LEU 98 HA 0.02 0.04 0.43 -0.75 4.35 4.09 2bkcH1 LEU 98 HB2 0.02 0.05 0.06 -0.04 1.64 1.73 2bkcH1 LEU 98 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.60 2bkcH1 LEU 98 HG 0.10 0.02 -0.02 -0.04 1.64 1.70 2bkcH1 LEU 98 HD13 0.09 0.01 -0.09 -0.04 0.93 0.90 2bkcH1 LEU 98 HD23 0.17 0.00 -0.06 -0.04 0.89 0.96 2bkcH1 MET 99 H 0.01 0.44 -0.37 -0.55 8.47 8.01 2bkcH1 MET 99 HA -0.13 0.03 0.45 -0.75 4.52 4.11 2bkcH1 MET 99 HB2 0.07 0.12 0.18 -0.04 2.15 2.48 2bkcH1 MET 99 HB3 0.02 -0.02 0.00 -0.04 2.03 2.00 2bkcH1 MET 99 HG2 -0.02 0.07 0.01 -0.04 2.63 2.65 2bkcH1 MET 99 HG3 0.08 -0.04 -0.04 -0.04 2.56 2.52 2bkcH1 MET 99 HE3 -0.23 0.01 -0.12 -0.04 2.10 1.72 2bkcH1 GLU 100 H 0.02 0.58 0.00 -0.55 8.60 8.65 2bkcH1 GLU 100 HA 0.02 0.02 0.46 -0.75 4.29 4.03 2bkcH1 GLU 100 HB2 0.01 0.08 0.18 -0.04 2.09 2.32 2bkcH1 GLU 100 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 2bkcH1 GLU 100 HG2 0.03 -0.00 0.02 -0.04 2.34 2.34 2bkcH1 GLU 100 HG3 0.04 -0.00 0.03 -0.04 2.34 2.37 2bkcH1 ASP 101 H -0.01 0.56 -0.15 -0.55 8.40 8.26 2bkcH1 ASP 101 HA -0.01 0.01 0.44 -0.75 4.63 4.31 2bkcH1 ASP 101 HB2 -0.01 -0.03 0.07 -0.04 2.71 2.71 2bkcH1 ASP 101 HB3 -0.01 0.12 0.12 -0.04 2.70 2.89 2bkcH1 LEU 102 H -0.06 0.34 -0.40 -0.55 8.37 7.71 2bkcH1 LEU 102 HA -0.01 0.02 0.50 -0.75 4.35 4.11 2bkcH1 LEU 102 HB2 -0.17 0.14 0.18 -0.04 1.64 1.76 2bkcH1 LEU 102 HB3 -0.22 0.13 0.16 -0.04 1.64 1.67 2bkcH1 LEU 102 HG -0.25 -0.00 0.00 -0.04 1.64 1.35 2bkcH1 LEU 102 HD13 -0.80 -0.01 -0.03 -0.04 0.93 0.04 2bkcH1 LEU 102 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 2bkcH1 VAL 103 H -0.05 0.70 0.05 -0.55 8.24 8.39 2bkcH1 VAL 103 HA 0.02 -0.01 0.43 -0.75 4.13 3.82 2bkcH1 VAL 103 HB 0.02 0.08 0.19 -0.04 2.12 2.37 2bkcH1 VAL 103 HG13 0.06 -0.00 -0.11 -0.04 0.97 0.88 2bkcH1 VAL 103 HG23 0.09 0.02 -0.05 -0.04 0.95 0.97 2bkcH1 GLY 104 H -0.02 0.77 -0.07 -0.55 8.43 8.57 2bkcH1 GLY 104 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.85 2bkcH1 GLY 104 HA3 -0.02 0.08 0.29 -0.51 4.01 3.86 2bkcH1 THR 105 H -0.07 0.46 -0.37 -0.55 8.28 7.75 2bkcH1 THR 105 HA -0.14 0.01 0.57 -0.75 4.39 4.07 2bkcH1 THR 105 HB -0.15 0.13 0.18 -0.04 4.32 4.43 2bkcH1 THR 105 HG23 -0.36 -0.04 -0.01 -0.04 1.22 0.77 2bkcH1 LEU 106 H -0.17 0.64 0.01 -0.55 8.37 8.30 2bkcH1 LEU 106 HA -0.38 -0.01 0.56 -0.75 4.35 3.77 2bkcH1 LEU 106 HB2 -0.02 0.15 0.16 -0.04 1.64 1.89 2bkcH1 LEU 106 HB3 -0.00 -0.06 0.03 -0.04 1.64 1.57 2bkcH1 LEU 106 HG -0.13 0.09 0.05 -0.04 1.64 1.60 2bkcH1 LEU 106 HD13 0.15 -0.02 -0.12 -0.04 0.93 0.90 2bkcH1 LEU 106 HD23 -0.12 -0.02 0.02 -0.04 0.89 0.73 2bkcH1 GLU 107 H -0.06 0.58 -0.19 -0.55 8.60 8.39 2bkcH1 GLU 107 HA -0.01 0.02 0.49 -0.75 4.29 4.04 2bkcH1 GLU 107 HB2 -0.01 0.13 0.15 -0.04 2.09 2.32 2bkcH1 GLU 107 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.89 2bkcH1 GLU 107 HG2 0.03 -0.04 0.02 -0.04 2.34 2.31 2bkcH1 GLU 107 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 2bkcH1 LEU 108 H -0.07 0.51 -0.07 -0.55 8.37 8.19 2bkcH1 LEU 108 HA -0.01 0.02 0.52 -0.75 4.35 4.13 2bkcH1 LEU 108 HB2 -0.04 0.07 0.16 -0.04 1.64 1.79 2bkcH1 LEU 108 HB3 -0.10 0.15 0.18 -0.04 1.64 1.84 2bkcH1 LEU 108 HG 0.01 -0.07 0.01 -0.04 1.64 1.55 2bkcH1 LEU 108 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.84 2bkcH1 LEU 108 HD23 -0.02 -0.02 -0.29 -0.04 0.89 0.51 2bkcH1 LEU 109 H -0.16 0.50 -0.26 -0.55 8.37 7.90 2bkcH1 LEU 109 HA -0.02 -0.01 0.44 -0.75 4.35 4.00 2bkcH1 LEU 109 HB2 -0.30 0.12 0.21 -0.04 1.64 1.63 2bkcH1 LEU 109 HB3 -0.36 -0.06 -0.02 -0.04 1.64 1.16 2bkcH1 LEU 109 HG -0.35 0.14 0.05 -0.04 1.64 1.44 2bkcH1 LEU 109 HD13 -0.64 -0.01 -0.05 -0.04 0.93 0.19 2bkcH1 LEU 109 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.79 2bkcH1 ARG 110 H -0.09 0.76 -0.02 -0.55 8.46 8.56 2bkcH1 ARG 110 HA -0.04 -0.03 0.50 -0.75 4.34 4.01 2bkcH1 ARG 110 HB2 -0.00 0.04 0.13 -0.04 1.90 2.03 2bkcH1 ARG 110 HB3 0.01 0.19 0.18 -0.04 1.80 2.14 2bkcH1 ARG 110 HG2 0.05 -0.03 -0.22 -0.04 1.67 1.42 2bkcH1 ARG 110 HG3 0.05 -0.06 0.04 -0.04 1.67 1.66 2bkcH1 ARG 110 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.17 2bkcH1 ARG 110 HD3 0.05 -0.00 -0.03 -0.04 3.22 3.20 2bkcH1 ASP 111 H 0.03 0.48 -0.32 -0.55 8.40 8.04 2bkcH1 ASP 111 HA 0.07 0.01 0.36 -0.75 4.63 4.32 2bkcH1 ASP 111 HB2 0.04 0.07 0.15 -0.04 2.71 2.93 2bkcH1 ASP 111 HB3 0.05 -0.05 0.07 -0.04 2.70 2.72 2bkcH1 GLU 112 H 0.12 0.66 0.02 -0.55 8.60 8.86 2bkcH1 GLU 112 HA 0.20 0.04 0.66 -0.75 4.29 4.43 2bkcH1 GLU 112 HB2 0.25 0.06 0.13 -0.04 2.09 2.49 2bkcH1 GLU 112 HB3 0.26 -0.06 0.07 -0.04 1.99 2.22 2bkcH1 GLU 112 HG2 0.11 -0.04 0.04 -0.04 2.34 2.41 2bkcH1 GLU 112 HG3 0.10 0.28 0.10 -0.04 2.34 2.78 2bkcH1 TYR 113 H 0.42 0.67 -0.18 -0.55 8.29 8.65 2bkcH1 TYR 113 HA 0.38 -0.02 0.51 -0.75 4.56 4.68 2bkcH1 TYR 113 HB2 0.14 0.18 0.16 -0.04 3.06 3.49 2bkcH1 TYR 113 HB3 0.14 -0.04 -0.02 -0.04 2.98 3.02 2bkcH1 TYR 113 HD2 0.23 0.03 -0.01 -0.04 7.15 7.36 2bkcH1 TYR 113 HE2 0.32 -0.04 -0.03 -0.04 6.85 7.05 2bkcH1 LYS 114 H 0.18 0.54 -0.13 -0.55 8.42 8.46 2bkcH1 LYS 114 HA 0.06 -0.01 0.55 -0.75 4.32 4.16 2bkcH1 LYS 114 HB2 0.07 0.03 0.13 -0.04 1.87 2.06 2bkcH1 LYS 114 HB3 0.08 0.20 0.22 -0.04 1.79 2.24 2bkcH1 LYS 114 HG2 0.03 0.02 0.01 -0.04 1.46 1.48 2bkcH1 LYS 114 HG3 0.02 -0.06 -0.07 -0.04 1.46 1.31 2bkcH1 LYS 114 HD2 0.04 0.01 0.03 -0.04 1.69 1.72 2bkcH1 LYS 114 HD3 0.03 0.00 0.00 -0.04 1.68 1.67 2bkcH1 LYS 114 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 2bkcH1 LYS 114 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 2bkcH1 GLN 115 H 0.09 0.39 -0.29 -0.55 8.47 8.11 2bkcH1 GLN 115 HA -0.03 0.02 0.41 -0.75 4.36 4.01 2bkcH1 GLN 115 HB2 0.11 0.16 0.22 -0.04 2.15 2.60 2bkcH1 GLN 115 HB3 0.02 -0.02 0.01 -0.04 2.02 1.98 2bkcH1 GLN 115 HG2 0.02 -0.03 0.04 -0.04 2.40 2.39 2bkcH1 GLN 115 HG3 0.04 0.00 0.04 -0.04 2.39 2.43 2bkcH1 GLN 115 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 2bkcH1 GLN 115 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.65 2bkcH1 GLY 116 H -0.22 0.49 -0.08 -0.55 8.43 8.06 2bkcH1 GLY 116 HA2 -1.10 0.00 0.39 -0.51 4.01 2.79 2bkcH1 GLY 116 HA3 -1.69 0.05 0.28 -0.51 4.01 2.14 2bkcH1 ILE 117 H -0.15 0.53 -0.37 -0.55 8.25 7.71 2bkcH1 ILE 117 HA -0.13 -0.02 0.38 -0.75 4.18 3.65 2bkcH1 ILE 117 HB -0.03 0.18 0.21 -0.04 1.89 2.20 2bkcH1 ILE 117 HG12 -0.03 -0.05 -0.03 -0.04 1.49 1.34 2bkcH1 ILE 117 HG13 -0.02 0.12 -0.01 -0.04 1.21 1.26 2bkcH1 ILE 117 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.74 2bkcH1 ILE 117 HD13 0.06 -0.01 -0.16 -0.04 0.88 0.73 2bkcH1 GLU 118 H -0.09 0.52 -0.10 -0.55 8.60 8.39 2bkcH1 GLU 118 HA -0.06 -0.00 0.38 -0.75 4.29 3.85 2bkcH1 GLU 118 HB2 -0.06 0.13 0.19 -0.04 2.09 2.31 2bkcH1 GLU 118 HB3 -0.04 -0.02 -0.02 -0.04 1.99 1.86 2bkcH1 GLU 118 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.27 2bkcH1 GLU 118 HG3 -0.03 -0.01 0.06 -0.04 2.34 2.31 2bkcH1 LEU 119 H -0.15 0.72 -0.06 -0.55 8.37 8.33 2bkcH1 LEU 119 HA -0.08 0.03 0.37 -0.75 4.35 3.92 2bkcH1 LEU 119 HB2 -0.19 0.24 0.13 -0.04 1.64 1.78 2bkcH1 LEU 119 HB3 -0.26 0.06 0.05 -0.04 1.64 1.44 2bkcH1 LEU 119 HG -0.06 0.11 -0.09 -0.04 1.64 1.56 2bkcH1 LEU 119 HD13 -0.11 -0.01 -0.17 -0.04 0.93 0.61 2bkcH1 LEU 119 HD23 -0.05 -0.07 -0.33 -0.04 0.89 0.39 2bkcH1 THR 120 H -0.16 0.48 -0.49 -0.55 8.28 7.56 2bkcH1 THR 120 HA -0.08 -0.07 0.40 -0.75 4.39 3.89 2bkcH1 THR 120 HB -0.20 0.57 0.17 -0.04 4.32 4.82 2bkcH1 THR 120 HG23 -0.10 0.07 -0.02 -0.04 1.22 1.13 2bkcH1 ASP 121 H -0.08 0.55 -0.03 -0.55 8.40 8.30 2bkcH1 ASP 121 HA -0.04 -0.00 0.59 -0.75 4.63 4.42 2bkcH1 ASP 121 HB2 -0.05 0.06 0.13 -0.04 2.71 2.81 2bkcH1 ASP 121 HB3 -0.04 0.10 0.18 -0.04 2.70 2.89 2bkcH1 LYS 122 H -0.05 0.55 -0.09 -0.55 8.42 8.28 2bkcH1 LYS 122 HA -0.03 0.05 0.30 -0.75 4.32 3.89 2bkcH1 LYS 122 HB2 -0.04 0.12 0.12 -0.04 1.87 2.03 2bkcH1 LYS 122 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.77 2bkcH1 LYS 122 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 2bkcH1 LYS 122 HG3 -0.03 -0.05 -0.02 -0.04 1.46 1.33 2bkcH1 LYS 122 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 2bkcH1 LYS 122 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 2bkcH1 LYS 122 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 2bkcH1 LYS 122 HE3 -0.03 0.12 0.01 -0.04 2.99 3.05 2bkcH1 GLU 123 H -0.04 0.24 -0.29 -0.55 8.60 7.96 2bkcH1 GLU 123 HA -0.02 0.14 0.74 -0.75 4.29 4.39 2bkcH1 GLU 123 HB2 -0.04 0.23 0.18 -0.04 2.09 2.42 2bkcH1 GLU 123 HB3 -0.03 -0.11 0.03 -0.04 1.99 1.83 2bkcH1 GLU 123 HG2 -0.02 -0.02 0.11 -0.04 2.34 2.37 2bkcH1 GLU 123 HG3 -0.02 0.07 0.14 -0.04 2.34 2.49 2bkcH1 GLY 124 H -0.03 0.47 -0.43 -0.55 8.43 7.90 2bkcH1 GLY 124 HA2 -0.02 0.06 0.32 -0.51 4.01 3.85 2bkcH1 GLY 124 HA3 -0.02 0.06 0.56 -0.51 4.01 4.10 2bkcH1 ASP 125 H -0.04 0.39 -0.11 -0.55 8.40 8.10 2bkcH1 ASP 125 HA -0.03 0.13 0.65 -0.75 4.63 4.63 2bkcH1 ASP 125 HB2 -0.03 0.09 0.05 -0.04 2.71 2.78 2bkcH1 ASP 125 HB3 -0.04 -0.01 0.22 -0.04 2.70 2.83 2bkcH1 ASP 126 H -0.03 0.42 0.14 -0.55 8.40 8.38 2bkcH1 ASP 126 HA -0.04 0.08 0.19 -0.75 4.63 4.11 2bkcH1 ASP 126 HB2 -0.02 -0.02 0.11 -0.04 2.71 2.73 2bkcH1 ASP 126 HB3 -0.03 0.00 0.03 -0.04 2.70 2.67 2bkcH1 VAL 127 H -0.03 0.12 -0.09 -0.55 8.24 7.68 2bkcH1 VAL 127 HA -0.04 0.10 0.51 -0.75 4.13 3.95 2bkcH1 VAL 127 HB -0.03 -0.01 0.10 -0.04 2.12 2.15 2bkcH1 VAL 127 HG13 -0.03 0.02 -0.14 -0.04 0.97 0.77 2bkcH1 VAL 127 HG23 -0.02 0.02 0.03 -0.04 0.95 0.94 2bkcH1 THR 128 H -0.04 0.12 -0.15 -0.55 8.28 7.66 2bkcH1 THR 128 HA -0.07 0.05 0.41 -0.75 4.39 4.03 2bkcH1 THR 128 HB -0.05 0.07 0.09 -0.04 4.32 4.40 2bkcH1 THR 128 HG23 -0.03 0.01 -0.12 -0.04 1.22 1.03 2bkcH1 ASN 129 H -0.07 0.49 -0.06 -0.55 8.53 8.34 2bkcH1 ASN 129 HA -0.09 0.03 0.53 -0.75 4.76 4.48 2bkcH1 ASN 129 HB2 -0.06 0.11 -0.09 -0.04 2.88 2.80 2bkcH1 ASN 129 HB3 -0.05 0.15 -0.00 -0.04 2.79 2.84 2bkcH1 ASN 129 HD21 -0.04 -0.02 -0.11 -0.04 7.03 6.82 2bkcH1 ASN 129 HD22 -0.04 0.03 -0.25 -0.04 7.74 7.44 2bkcH1 ASP 130 H -0.07 0.47 -0.22 -0.55 8.40 8.04 2bkcH1 ASP 130 HA -0.06 0.02 0.45 -0.75 4.63 4.29 2bkcH1 ASP 130 HB2 -0.05 0.05 0.13 -0.04 2.71 2.81 2bkcH1 ASP 130 HB3 -0.07 0.15 0.20 -0.04 2.70 2.94 2bkcH1 MET 131 H -0.14 0.43 -0.13 -0.55 8.47 8.09 2bkcH1 MET 131 HA -0.34 0.01 0.33 -0.75 4.52 3.77 2bkcH1 MET 131 HB2 -0.18 0.04 0.10 -0.04 2.15 2.07 2bkcH1 MET 131 HB3 -0.21 0.15 0.18 -0.04 2.03 2.11 2bkcH1 MET 131 HG2 -0.89 -0.03 -0.17 -0.04 2.63 1.51 2bkcH1 MET 131 HG3 -0.43 -0.03 -0.01 -0.04 2.56 2.04 2bkcH1 MET 131 HE3 -0.03 -0.00 -0.02 -0.04 2.10 2.01 2bkcH1 LEU 132 H -0.18 0.50 -0.19 -0.55 8.37 7.95 2bkcH1 LEU 132 HA -0.09 -0.01 0.31 -0.75 4.35 3.80 2bkcH1 LEU 132 HB2 -0.11 0.17 0.17 -0.04 1.64 1.83 2bkcH1 LEU 132 HB3 -0.03 0.02 -0.05 -0.04 1.64 1.53 2bkcH1 LEU 132 HG -0.19 -0.04 0.01 -0.04 1.64 1.38 2bkcH1 LEU 132 HD13 -0.08 0.00 -0.04 -0.04 0.93 0.77 2bkcH1 LEU 132 HD23 -0.18 -0.01 -0.25 -0.04 0.89 0.40 2bkcH1 ILE 133 H -0.06 0.50 -0.22 -0.55 8.25 7.92 2bkcH1 ILE 133 HA 0.05 0.01 0.54 -0.75 4.18 4.02 2bkcH1 ILE 133 HB -0.03 0.13 0.18 -0.04 1.89 2.13 2bkcH1 ILE 133 HG12 0.00 -0.06 0.03 -0.04 1.49 1.43 2bkcH1 ILE 133 HG13 -0.02 0.08 0.08 -0.04 1.21 1.31 2bkcH1 ILE 133 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 2bkcH1 ILE 133 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.73 2bkcH1 ALA 134 H -0.09 0.55 -0.13 -0.55 8.40 8.18 2bkcH1 ALA 134 HA 0.03 -0.00 0.36 -0.75 4.34 3.98 2bkcH1 ALA 134 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 2bkcH1 PHE 135 H -0.00 0.55 -0.10 -0.55 8.34 8.24 2bkcH1 PHE 135 HA 0.04 0.01 0.54 -0.75 4.62 4.46 2bkcH1 PHE 135 HB2 0.39 0.14 0.11 -0.04 3.15 3.74 2bkcH1 PHE 135 HB3 0.28 -0.06 0.00 -0.04 3.06 3.24 2bkcH1 PHE 135 HD2 0.16 -0.03 -0.10 -0.04 7.28 7.26 2bkcH1 PHE 135 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.31 2bkcH1 PHE 135 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 2bkcH1 LYS 136 H 0.24 0.50 -0.19 -0.55 8.42 8.42 2bkcH1 LYS 136 HA 0.11 -0.01 0.41 -0.75 4.32 4.08 2bkcH1 LYS 136 HB2 0.21 0.00 0.08 -0.04 1.87 2.12 2bkcH1 LYS 136 HB3 0.14 0.12 0.18 -0.04 1.79 2.19 2bkcH1 LYS 136 HG2 0.07 0.02 -0.18 -0.04 1.46 1.33 2bkcH1 LYS 136 HG3 0.08 -0.11 0.05 -0.04 1.46 1.43 2bkcH1 LYS 136 HD2 0.09 0.04 0.03 -0.04 1.69 1.80 2bkcH1 LYS 136 HD3 0.11 0.02 -0.04 -0.04 1.68 1.72 2bkcH1 LYS 136 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 2bkcH1 LYS 136 HE3 0.05 0.00 -0.02 -0.04 2.99 2.98 2bkcH1 ALA 137 H 0.10 0.59 -0.15 -0.55 8.40 8.40 2bkcH1 ALA 137 HA 0.05 0.00 0.47 -0.75 4.34 4.10 2bkcH1 ALA 137 HB3 0.05 0.07 0.10 -0.04 1.41 1.58 2bkcH1 SER 138 H 0.10 0.38 -0.19 -0.55 8.46 8.20 2bkcH1 SER 138 HA -0.02 0.02 0.50 -0.75 4.49 4.23 2bkcH1 SER 138 HB2 0.01 -0.01 0.10 -0.04 3.95 4.01 2bkcH1 SER 138 HB3 0.06 0.14 0.18 -0.04 3.93 4.27 2bkcH1 ILE 139 H 0.12 0.51 -0.10 -0.55 8.25 8.24 2bkcH1 ILE 139 HA 0.32 -0.00 0.50 -0.75 4.18 4.24 2bkcH1 ILE 139 HB 0.06 0.09 0.22 -0.04 1.89 2.21 2bkcH1 ILE 139 HG12 0.32 -0.06 0.03 -0.04 1.49 1.74 2bkcH1 ILE 139 HG13 0.12 0.19 0.08 -0.04 1.21 1.56 2bkcH1 ILE 139 HG23 0.02 -0.03 -0.04 -0.04 0.93 0.84 2bkcH1 ILE 139 HD13 -0.30 -0.03 -0.13 -0.04 0.88 0.39 2bkcH1 ASP 140 H 0.09 0.76 0.01 -0.55 8.40 8.71 2bkcH1 ASP 140 HA 0.10 0.01 0.43 -0.75 4.63 4.42 2bkcH1 ASP 140 HB2 0.06 0.17 0.16 -0.04 2.71 3.07 2bkcH1 ASP 140 HB3 0.07 -0.06 -0.01 -0.04 2.70 2.65 2bkcH1 LYS 141 H 0.08 0.40 -0.33 -0.55 8.42 8.02 2bkcH1 LYS 141 HA 0.31 0.01 0.45 -0.75 4.32 4.35 2bkcH1 LYS 141 HB2 -0.04 0.14 0.22 -0.04 1.87 2.15 2bkcH1 LYS 141 HB3 -0.10 -0.04 -0.09 -0.04 1.79 1.52 2bkcH1 LYS 141 HG2 0.17 -0.04 0.06 -0.04 1.46 1.61 2bkcH1 LYS 141 HG3 0.04 0.05 0.02 -0.04 1.46 1.53 2bkcH1 LYS 141 HD2 0.10 -0.03 -0.01 -0.04 1.69 1.71 2bkcH1 LYS 141 HD3 0.20 -0.02 0.01 -0.04 1.68 1.83 2bkcH1 LYS 141 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.95 2bkcH1 LYS 141 HE3 -0.07 0.01 -0.00 -0.04 2.99 2.89 2bkcH1 HIS 142 H 0.09 0.59 -0.04 -0.55 8.41 8.50 2bkcH1 HIS 142 HA -0.17 -0.01 0.50 -0.75 4.63 4.20 2bkcH1 HIS 142 HB2 0.20 0.13 0.22 -0.04 3.26 3.78 2bkcH1 HIS 142 HB3 0.33 -0.06 0.03 -0.04 3.20 3.46 2bkcH1 HIS 142 HD2 0.22 -0.02 -0.17 -0.04 6.97 6.96 2bkcH1 HIS 142 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.69 2bkcH1 ILE 143 H 0.21 0.59 -0.14 -0.55 8.25 8.36 2bkcH1 ILE 143 HA 0.20 -0.02 0.40 -0.75 4.18 4.01 2bkcH1 ILE 143 HB 0.15 0.13 0.18 -0.04 1.89 2.30 2bkcH1 ILE 143 HG12 0.09 -0.02 -0.02 -0.04 1.49 1.50 2bkcH1 ILE 143 HG13 0.13 -0.03 -0.01 -0.04 1.21 1.27 2bkcH1 ILE 143 HG23 0.12 -0.01 -0.08 -0.04 0.93 0.91 2bkcH1 ILE 143 HD13 0.06 0.01 -0.23 -0.04 0.88 0.68 2bkcH1 TRP 144 H 0.29 0.44 -0.18 -0.55 7.97 7.98 2bkcH1 TRP 144 HA 0.04 0.03 0.46 -0.75 4.62 4.39 2bkcH1 TRP 144 HB2 0.01 -0.03 0.13 -0.04 3.23 3.30 2bkcH1 TRP 144 HB3 -0.01 0.12 0.23 -0.04 3.23 3.53 2bkcH1 TRP 144 HD1 0.02 -0.02 0.06 -0.04 7.22 7.23 2bkcH1 TRP 144 HE1 0.01 -0.01 -0.02 -0.04 10.20 10.13 2bkcH1 TRP 144 HE3 -0.05 0.05 0.11 -0.04 7.59 7.66 2bkcH1 TRP 144 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.36 2bkcH1 TRP 144 HZ3 -0.05 -0.02 0.01 -0.04 7.13 7.03 2bkcH1 TRP 144 HH2 -0.02 -0.02 -0.01 -0.04 7.19 7.10 2bkcH1 MET 145 H -0.30 0.64 -0.01 -0.55 8.47 8.26 2bkcH1 MET 145 HA -1.18 0.02 0.48 -0.75 4.52 3.08 2bkcH1 MET 145 HB2 -0.65 0.04 0.16 -0.04 2.15 1.66 2bkcH1 MET 145 HB3 -0.65 -0.05 0.03 -0.04 2.03 1.32 2bkcH1 MET 145 HG2 -1.67 -0.06 0.05 -0.04 2.63 0.92 2bkcH1 MET 145 HG3 -0.51 0.29 0.10 -0.04 2.56 2.40 2bkcH1 MET 145 HE3 -0.26 -0.01 -0.06 -0.04 2.10 1.73 2bkcH1 PHE 146 H -0.18 0.66 -0.07 -0.55 8.34 8.20 2bkcH1 PHE 146 HA -0.03 0.02 0.52 -0.75 4.62 4.37 2bkcH1 PHE 146 HB2 0.01 0.12 0.09 -0.04 3.15 3.33 2bkcH1 PHE 146 HB3 -0.01 -0.06 0.02 -0.04 3.06 2.97 2bkcH1 PHE 146 HD2 -0.10 0.02 -0.03 -0.04 7.28 7.13 2bkcH1 PHE 146 HE2 -0.18 -0.03 -0.02 -0.04 7.38 7.12 2bkcH1 PHE 146 HZ -0.11 -0.00 -0.04 -0.04 7.32 7.13 2bkcH1 LYS 147 H 0.10 0.53 -0.18 -0.55 8.42 8.32 2bkcH1 LYS 147 HA 0.12 -0.03 0.54 -0.75 4.32 4.21 2bkcH1 LYS 147 HB2 0.13 0.14 0.13 -0.04 1.87 2.23 2bkcH1 LYS 147 HB3 0.11 0.07 -0.21 -0.04 1.79 1.72 2bkcH1 LYS 147 HG2 0.11 -0.14 -0.02 -0.04 1.46 1.36 2bkcH1 LYS 147 HG3 0.12 0.11 0.02 -0.04 1.46 1.67 2bkcH1 LYS 147 HD2 0.10 0.13 -0.29 -0.04 1.69 1.59 2bkcH1 LYS 147 HD3 0.08 -0.10 -0.10 -0.04 1.68 1.52 2bkcH1 LYS 147 HE2 0.07 -0.12 -0.07 -0.04 2.99 2.82 2bkcH1 LYS 147 HE3 0.08 0.16 -0.05 -0.04 2.99 3.14 2bkcH1 ALA 148 H -0.07 0.58 -0.14 -0.55 8.40 8.22 2bkcH1 ALA 148 HA 0.06 0.08 0.47 -0.75 4.34 4.19 2bkcH1 ALA 148 HB3 -0.12 0.01 0.13 -0.04 1.41 1.39 2bkcH1 PHE 149 H 0.13 0.44 -0.21 -0.55 8.34 8.15 2bkcH1 PHE 149 HA -0.01 -0.00 0.40 -0.75 4.62 4.25 2bkcH1 PHE 149 HB2 -0.01 0.02 0.13 -0.04 3.15 3.25 2bkcH1 PHE 149 HB3 0.08 0.16 0.15 -0.04 3.06 3.42 2bkcH1 PHE 149 HD2 0.04 0.05 -0.11 -0.04 7.28 7.22 2bkcH1 PHE 149 HE2 0.04 -0.05 -0.06 -0.04 7.38 7.26 2bkcH1 PHE 149 HZ 0.05 -0.12 -0.04 -0.04 7.32 7.18 2bkcH1 LEU 150 H 0.18 0.37 -0.34 -0.55 8.37 8.04 2bkcH1 LEU 150 HA -0.03 0.03 0.69 -0.75 4.35 4.29 2bkcH1 LEU 150 HB2 0.09 0.08 0.07 -0.04 1.64 1.84 2bkcH1 LEU 150 HB3 0.07 -0.09 0.13 -0.04 1.64 1.71 2bkcH1 LEU 150 HG 0.27 0.27 0.05 -0.04 1.64 2.19 2bkcH1 LEU 150 HD13 0.09 -0.03 -0.09 -0.04 0.93 0.86 2bkcH1 LEU 150 HD23 0.20 -0.04 -0.02 -0.04 0.89 0.99 2bkcH1 GLY 151 H 0.02 0.36 -0.43 -0.55 8.43 7.83 2bkcH1 GLY 151 HA2 0.01 0.05 0.28 -0.51 4.01 3.83 2bkcH1 GLY 151 HA3 -0.01 -0.00 0.45 -0.51 4.01 3.93 2bkcH1 LYS 152 H 0.06 0.56 -0.03 -0.55 8.42 8.45 2bkcH1 LYS 152 HA 0.05 0.10 0.90 -0.75 4.32 4.61 2bkcH1 LYS 152 HB2 0.07 -0.01 -0.04 -0.04 1.87 1.85 2bkcH1 LYS 152 HB3 0.05 0.05 0.04 -0.04 1.79 1.89 2bkcH1 LYS 152 HG2 0.04 -0.03 -0.08 -0.04 1.46 1.35 2bkcH1 LYS 152 HG3 0.04 0.03 -0.38 -0.04 1.46 1.11 2bkcH1 LYS 152 HD2 0.06 -0.03 -0.07 -0.04 1.69 1.61 2bkcH1 LYS 152 HD3 0.06 0.04 -0.05 -0.04 1.68 1.69 2bkcH1 LYS 152 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.92 2bkcH1 LYS 152 HE3 0.04 -0.07 -0.03 -0.04 2.99 2.89 2bkcH1 ALA 153 H 0.06 0.08 0.10 -0.55 8.40 8.09 2bkcH1 ALA 153 HA 0.12 0.16 0.55 -0.75 4.34 4.41 2bkcH1 ALA 153 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 2bkcH1 PRO 154 HA 0.17 0.14 0.09 -0.51 4.44 4.33 2bkcH1 PRO 154 HB2 0.07 0.02 -0.02 -0.04 2.28 2.31 2bkcH1 PRO 154 HB3 0.18 0.03 0.07 -0.04 2.02 2.26 2bkcH1 PRO 154 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 2bkcH1 PRO 154 HG3 0.24 0.07 0.11 -0.04 2.03 2.40 2bkcH1 PRO 154 HD2 0.07 0.06 0.12 -0.04 3.68 3.89 2bkcH1 PRO 154 HD3 0.16 0.16 0.23 -0.04 3.65 4.15 2bkcH1 LEU 155 H 0.06 -0.01 -0.41 -0.55 8.37 7.46 2bkcH1 LEU 155 HA 0.05 0.25 0.79 -0.75 4.35 4.68 2bkcH1 LEU 155 HB2 0.03 -0.03 -0.02 -0.04 1.64 1.57 2bkcH1 LEU 155 HB3 0.03 0.01 0.11 -0.04 1.64 1.74 2bkcH1 LEU 155 HG 0.04 -0.09 -0.28 -0.04 1.64 1.27 2bkcH1 LEU 155 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 2bkcH1 LEU 155 HD23 0.04 0.07 -0.09 -0.04 0.89 0.87 2bkcH1 GLU 156 H 0.05 0.31 -0.20 -0.55 8.60 8.21 2bkcH1 GLU 156 HA 0.03 0.24 0.73 -0.75 4.29 4.53 2bkcH1 GLU 156 HB2 0.03 0.03 0.06 -0.04 2.09 2.16 2bkcH1 GLU 156 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.95 2bkcH1 GLU 156 HG2 0.04 -0.11 0.05 -0.04 2.34 2.28 2bkcH1 GLU 156 HG3 0.04 0.12 0.06 -0.04 2.34 2.53