============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 23 0.840 12.887 10.647 11.296 -99.200 -91.000 PHE 36 1.000 11.698 2.104 -6.671 -99.200 -91.000 PHE 39 1.000 13.983 8.987 -8.712 -99.200 -91.000 HIS 51 0.900 7.069 16.705 -25.501 -99.200 -91.000 TYR 53 0.840 0.468 15.844 -24.411 -99.200 -91.000 HIS 63 0.900 -11.638 7.653 -8.931 -99.200 -91.000 TYR 64 0.840 -5.509 3.244 -15.046 -99.200 -91.000 PHE 67 1.000 2.055 10.290 -11.946 -99.200 -91.000 TYR 70 0.840 -6.336 17.039 -19.732 -99.200 -91.000 TYR 87 0.840 10.202 -9.963 -4.665 -99.200 -91.000 PHE 93 1.000 6.502 -5.311 -13.480 -99.200 -91.000 TYR 98 0.840 -9.997 -10.228 -13.561 -99.200 -91.000 PHE 101 1.000 -9.198 0.831 -15.067 -99.200 -91.000 TYR 111 0.840 -10.481 13.699 -16.721 -99.200 -91.000 PHE 113 1.000 -10.522 1.696 -20.573 -99.200 -91.000 TYR 116 0.840 -7.705 8.123 -19.109 -99.200 -91.000 HIS 119 0.900 -5.646 3.074 -20.683 -99.200 -91.000 TRP 120 1.040 2.016 5.290 -22.994 -99.200 -91.000 TRP6 120 1.020 2.949 7.452 -23.336 -99.200 -91.000 TYR 124 0.840 10.443 3.364 -11.194 -99.200 -91.000 TYR 126 0.840 12.425 -3.842 -4.624 -99.200 -91.000 TYR 134 0.840 21.824 6.895 9.376 -99.200 -91.000 TYR 146 0.840 16.709 1.173 -3.577 -99.200 -91.000 PHE 152 1.000 8.849 -2.538 -17.618 -99.200 -91.000 TRP 157 1.040 -1.490 -2.859 -26.598 -99.200 -91.000 TRP6 157 1.020 -0.807 -4.563 -28.095 -99.200 -91.000 HIS 176 0.900 7.282 -16.305 -14.723 -99.200 -91.000 HIS 178 0.900 14.932 -13.718 -18.276 -99.200 -91.000 TYR 179 0.840 14.784 -3.898 -17.848 -99.200 -91.000 PHE 182 1.000 7.668 -7.435 -17.955 -99.200 -91.000 PHE 189 1.000 -3.865 -10.863 -24.193 -99.200 -91.000 PHE 195 1.000 -5.098 -5.469 -21.996 -99.200 -91.000 TYR 198 0.840 -7.293 -13.972 -21.699 -99.200 -91.000 TRP 199 1.040 -6.634 -9.617 -19.263 -99.200 -91.000 TRP6 199 1.020 -6.495 -11.022 -17.358 -99.200 -91.000 TYR 202 0.840 -9.119 -14.411 -15.968 -99.200 -91.000 TYR 213 0.840 -11.458 -16.609 -21.921 -99.200 -91.000 TYR 219 0.840 -9.849 -14.398 -26.350 -99.200 -91.000 TRP 222 1.040 -15.589 -18.487 -24.824 -99.200 -91.000 TRP6 222 1.020 -15.592 -16.137 -25.021 -99.200 -91.000 TYR 224 0.840 -13.996 -23.531 -34.241 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bgbB1 SER 2 HA -0.05 0.07 0.15 -0.75 4.49 3.91 1bgbB1 SER 2 HB2 -0.04 -0.09 0.11 -0.04 3.95 3.88 1bgbB1 SER 2 HB3 -0.01 0.11 0.07 -0.04 3.93 4.05 1bgbB1 LEU 3 H -0.26 0.16 0.08 -0.55 8.37 7.81 1bgbB1 LEU 3 HA -0.83 0.15 0.38 -0.75 4.35 3.29 1bgbB1 LEU 3 HB2 -0.49 0.09 0.11 -0.04 1.64 1.31 1bgbB1 LEU 3 HB3 -0.12 -0.09 0.14 -0.04 1.64 1.53 1bgbB1 LEU 3 HG 0.10 -0.04 -0.26 -0.04 1.64 1.40 1bgbB1 LEU 3 HD13 -0.11 0.01 -0.08 -0.04 0.93 0.72 1bgbB1 LEU 3 HD23 -0.79 0.01 -0.07 -0.04 0.89 0.01 1bgbB1 ARG 4 H -0.03 0.06 -0.15 -0.55 8.46 7.79 1bgbB1 ARG 4 HA -0.26 0.08 0.27 -0.75 4.34 3.67 1bgbB1 ARG 4 HB2 -0.38 0.01 0.03 -0.04 1.90 1.52 1bgbB1 ARG 4 HB3 -0.18 -0.01 0.04 -0.04 1.80 1.61 1bgbB1 ARG 4 HG2 -0.40 0.05 -0.31 -0.04 1.67 0.96 1bgbB1 ARG 4 HG3 -1.05 -0.01 -0.07 -0.04 1.67 0.50 1bgbB1 ARG 4 HD2 -0.69 -0.02 -0.06 -0.04 3.22 2.41 1bgbB1 ARG 4 HD3 -0.27 0.02 -0.06 -0.04 3.22 2.87 1bgbB1 SER 5 H -0.11 0.15 -0.17 -0.55 8.46 7.79 1bgbB1 SER 5 HA -0.11 0.05 0.40 -0.75 4.49 4.08 1bgbB1 SER 5 HB2 -0.04 0.01 0.02 -0.04 3.95 3.89 1bgbB1 SER 5 HB3 -0.06 -0.03 0.08 -0.04 3.93 3.87 1bgbB1 ASP 6 H -0.04 0.52 -0.25 -0.55 8.40 8.09 1bgbB1 ASP 6 HA 0.02 0.01 0.38 -0.75 4.63 4.29 1bgbB1 ASP 6 HB2 0.07 0.26 0.20 -0.04 2.71 3.19 1bgbB1 ASP 6 HB3 0.13 -0.06 -0.03 -0.04 2.70 2.70 1bgbB1 LEU 7 H -0.04 0.56 -0.09 -0.55 8.37 8.25 1bgbB1 LEU 7 HA -0.01 0.02 0.36 -0.75 4.35 3.96 1bgbB1 LEU 7 HB2 0.01 0.08 0.04 -0.04 1.64 1.73 1bgbB1 LEU 7 HB3 -0.06 0.04 0.01 -0.04 1.64 1.59 1bgbB1 LEU 7 HG -0.03 -0.00 -0.16 -0.04 1.64 1.41 1bgbB1 LEU 7 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.76 1bgbB1 LEU 7 HD23 0.09 -0.02 -0.11 -0.04 0.89 0.81 1bgbB1 ILE 8 H -0.10 0.51 -0.30 -0.55 8.25 7.81 1bgbB1 ILE 8 HA -0.09 -0.05 0.30 -0.75 4.18 3.59 1bgbB1 ILE 8 HB -0.10 0.14 0.24 -0.04 1.89 2.14 1bgbB1 ILE 8 HG12 -0.16 -0.09 0.04 -0.04 1.49 1.25 1bgbB1 ILE 8 HG13 -0.23 0.16 0.03 -0.04 1.21 1.13 1bgbB1 ILE 8 HG23 -0.06 -0.02 -0.09 -0.04 0.93 0.72 1bgbB1 ILE 8 HD13 -0.18 -0.03 -0.05 -0.04 0.88 0.58 1bgbB1 ASN 9 H -0.03 0.49 -0.28 -0.55 8.53 8.16 1bgbB1 ASN 9 HA -0.01 0.01 0.36 -0.75 4.76 4.36 1bgbB1 ASN 9 HB2 -0.00 0.09 0.17 -0.04 2.88 3.09 1bgbB1 ASN 9 HB3 -0.00 -0.06 -0.02 -0.04 2.79 2.67 1bgbB1 ASN 9 HD21 -0.01 -0.10 -0.08 -0.04 7.03 6.79 1bgbB1 ASN 9 HD22 -0.01 -0.03 -0.16 -0.04 7.74 7.50 1bgbB1 ALA 10 H -0.01 0.81 0.11 -0.55 8.40 8.76 1bgbB1 ALA 10 HA 0.00 -0.04 0.36 -0.75 4.34 3.91 1bgbB1 ALA 10 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 1bgbB1 LEU 11 H -0.01 0.50 -0.63 -0.55 8.37 7.68 1bgbB1 LEU 11 HA 0.05 0.01 0.26 -0.75 4.35 3.92 1bgbB1 LEU 11 HB2 -0.04 0.23 0.06 -0.04 1.64 1.85 1bgbB1 LEU 11 HB3 -0.04 -0.12 -0.01 -0.04 1.64 1.43 1bgbB1 LEU 11 HG -0.02 0.06 -0.08 -0.04 1.64 1.56 1bgbB1 LEU 11 HD13 -0.09 -0.05 -0.17 -0.04 0.93 0.59 1bgbB1 LEU 11 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.77 1bgbB1 ASP 19 HA 0.03 -0.05 0.17 -0.75 4.63 4.02 1bgbB1 VAL 20 H 0.05 0.06 0.06 -0.55 8.24 7.87 1bgbB1 VAL 20 HA 0.07 0.04 0.47 -0.75 4.13 3.95 1bgbB1 VAL 20 HB -0.00 -0.04 0.08 -0.04 2.12 2.12 1bgbB1 VAL 20 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.84 1bgbB1 VAL 20 HG23 0.17 0.02 0.01 -0.04 0.95 1.11 1bgbB1 CYS 21 H 0.02 0.07 0.18 -0.55 8.50 8.22 1bgbB1 CYS 21 HA 0.02 0.19 0.76 -0.75 4.58 4.80 1bgbB1 CYS 21 HB2 -0.07 0.00 0.11 -0.04 2.97 2.96 1bgbB1 CYS 21 HB3 -0.05 0.11 -0.16 -0.04 2.97 2.84 1bgbB1 GLY 22 H 0.01 0.16 0.10 -0.55 8.43 8.16 1bgbB1 GLY 22 HA2 0.02 0.08 0.24 -0.51 4.01 3.85 1bgbB1 GLY 22 HA3 0.03 0.10 0.29 -0.51 4.01 3.92 1bgbB1 ILE 23 H 0.08 0.74 0.32 -0.55 8.25 8.84 1bgbB1 ILE 23 HA 0.02 0.13 0.84 -0.75 4.18 4.42 1bgbB1 ILE 23 HB -0.03 -0.01 0.11 -0.04 1.89 1.92 1bgbB1 ILE 23 HG12 0.07 0.23 0.20 -0.04 1.49 1.95 1bgbB1 ILE 23 HG13 -0.06 -0.07 -0.15 -0.04 1.21 0.88 1bgbB1 ILE 23 HG23 -0.02 0.00 -0.04 -0.04 0.93 0.83 1bgbB1 ILE 23 HD13 -0.08 -0.01 -0.01 -0.04 0.88 0.74 1bgbB1 ILE 24 H 0.02 0.22 0.15 -0.55 8.25 8.09 1bgbB1 ILE 24 HA 0.12 0.29 1.02 -0.75 4.18 4.86 1bgbB1 ILE 24 HB 0.06 0.02 -0.22 -0.04 1.89 1.71 1bgbB1 ILE 24 HG12 0.04 0.10 -0.21 -0.04 1.49 1.38 1bgbB1 ILE 24 HG13 0.08 -0.13 -0.00 -0.04 1.21 1.12 1bgbB1 ILE 24 HG23 0.03 -0.00 -0.06 -0.04 0.93 0.86 1bgbB1 ILE 24 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.74 1bgbB1 SER 25 H 0.11 0.34 0.24 -0.55 8.46 8.60 1bgbB1 SER 25 HA -0.02 0.20 0.82 -0.75 4.49 4.74 1bgbB1 SER 25 HB2 0.02 -0.00 0.16 -0.04 3.95 4.08 1bgbB1 SER 25 HB3 0.01 0.14 0.13 -0.04 3.93 4.17 1bgbB1 ALA 26 H 0.00 0.20 0.16 -0.55 8.40 8.22 1bgbB1 ALA 26 HA 0.01 0.12 0.31 -0.75 4.34 4.03 1bgbB1 ALA 26 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 1bgbB1 GLU 27 H 0.03 -0.09 -0.52 -0.55 8.60 7.47 1bgbB1 GLU 27 HA 0.02 0.13 0.48 -0.75 4.29 4.17 1bgbB1 GLU 27 HB2 0.06 -0.12 0.05 -0.04 2.09 2.04 1bgbB1 GLU 27 HB3 0.04 0.05 -0.03 -0.04 1.99 2.01 1bgbB1 GLU 27 HG2 0.03 0.03 0.01 -0.04 2.34 2.37 1bgbB1 GLU 27 HG3 0.02 0.06 0.01 -0.04 2.34 2.39 1bgbB1 GLY 28 H 0.06 0.22 -0.07 -0.55 8.43 8.09 1bgbB1 GLY 28 HA2 0.05 0.06 0.25 -0.51 4.01 3.85 1bgbB1 GLY 28 HA3 0.04 0.21 0.89 -0.51 4.01 4.63 1bgbB1 LYS 29 H 0.11 -0.06 0.10 -0.55 8.42 8.02 1bgbB1 LYS 29 HA 0.04 0.27 0.83 -0.75 4.32 4.70 1bgbB1 ILE 30 H 0.06 0.89 0.35 -0.55 8.25 8.99 1bgbB1 ILE 30 HA 0.19 0.25 0.98 -0.75 4.18 4.85 1bgbB1 ILE 30 HB 0.11 -0.11 -0.10 -0.04 1.89 1.75 1bgbB1 ILE 30 HG12 0.07 0.03 -0.25 -0.04 1.49 1.30 1bgbB1 ILE 30 HG13 0.07 0.04 -0.30 -0.04 1.21 0.98 1bgbB1 ILE 30 HG23 0.05 0.02 -0.34 -0.04 0.93 0.62 1bgbB1 ILE 30 HD13 0.04 -0.02 -0.30 -0.04 0.88 0.56 1bgbB1 TYR 31 H 0.42 0.55 0.28 -0.55 8.29 9.00 1bgbB1 TYR 31 HA 0.07 0.18 0.78 -0.75 4.56 4.84 1bgbB1 TYR 31 HB2 0.02 -0.08 0.17 -0.04 3.06 3.13 1bgbB1 TYR 31 HB3 0.02 0.08 0.06 -0.04 2.98 3.10 1bgbB1 TYR 31 HD2 0.02 0.08 -0.07 -0.04 7.15 7.14 1bgbB1 TYR 31 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.73 1bgbB1 PRO 32 HA 0.04 0.16 0.53 -0.51 4.44 4.66 1bgbB1 PRO 32 HB2 0.08 0.15 0.09 -0.04 2.28 2.56 1bgbB1 PRO 32 HB3 0.05 0.04 0.22 -0.04 2.02 2.29 1bgbB1 PRO 32 HG2 0.24 0.20 0.19 -0.04 2.03 2.62 1bgbB1 PRO 32 HG3 0.31 -0.08 0.11 -0.04 2.03 2.32 1bgbB1 PRO 32 HD2 0.10 0.07 0.24 -0.04 3.68 4.05 1bgbB1 PRO 32 HD3 0.09 0.11 0.54 -0.04 3.65 4.35 1bgbB1 LEU 33 H 0.01 0.27 0.14 -0.55 8.37 8.24 1bgbB1 LEU 33 HA -0.01 0.09 0.83 -0.75 4.35 4.51 1bgbB1 LEU 33 HB2 0.00 0.07 0.01 -0.04 1.64 1.68 1bgbB1 LEU 33 HB3 -0.06 -0.04 -0.02 -0.04 1.64 1.48 1bgbB1 LEU 33 HG -0.00 0.06 -0.39 -0.04 1.64 1.27 1bgbB1 LEU 33 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.67 1bgbB1 LEU 33 HD23 -0.05 0.01 -0.25 -0.04 0.89 0.56 1bgbB1 GLY 34 H -0.03 0.05 0.13 -0.55 8.43 8.03 1bgbB1 GLY 34 HA2 -0.00 0.22 0.69 -0.51 4.01 4.41 1bgbB1 GLY 34 HA3 -0.02 -0.04 0.27 -0.51 4.01 3.71 1bgbB1 SER 35 H -0.00 0.22 0.09 -0.55 8.46 8.22 1bgbB1 SER 35 HA -0.01 0.13 0.65 -0.75 4.49 4.51 1bgbB1 ASP 36 H -0.08 0.47 0.15 -0.55 8.40 8.39 1bgbB1 ASP 36 HA -0.02 0.21 0.67 -0.75 4.63 4.74 1bgbB1 THR 37 H 0.01 0.12 0.18 -0.55 8.28 8.04 1bgbB1 THR 37 HA 0.06 0.26 0.93 -0.75 4.39 4.88 1bgbB1 LYS 38 H -0.01 0.08 0.13 -0.55 8.42 8.07 1bgbB1 LYS 38 HA 0.00 0.14 0.47 -0.75 4.32 4.18 1bgbB1 VAL 39 H -0.08 -0.02 -0.41 -0.55 8.24 7.18 1bgbB1 VAL 39 HA -0.11 0.14 0.39 -0.75 4.13 3.79 1bgbB1 VAL 39 HB -0.15 0.02 0.00 -0.04 2.12 1.95 1bgbB1 VAL 39 HG13 -0.16 0.03 -0.09 -0.04 0.97 0.71 1bgbB1 VAL 39 HG23 -0.06 -0.01 -0.01 -0.04 0.95 0.82 1bgbB1 LEU 40 H -0.27 0.17 -0.22 -0.55 8.37 7.50 1bgbB1 LEU 40 HA -0.77 0.04 0.33 -0.75 4.35 3.21 1bgbB1 LEU 40 HB2 -0.46 0.04 0.10 -0.04 1.64 1.28 1bgbB1 LEU 40 HB3 -0.95 0.01 0.03 -0.04 1.64 0.69 1bgbB1 LEU 40 HG -0.49 -0.08 0.09 -0.04 1.64 1.11 1bgbB1 LEU 40 HD13 -1.16 0.05 0.04 -0.04 0.93 -0.18 1bgbB1 LEU 40 HD23 -1.00 0.00 -0.03 -0.04 0.89 -0.18 1bgbB1 SER 41 H -0.11 0.38 -0.45 -0.55 8.46 7.73 1bgbB1 SER 41 HA 0.07 0.03 0.33 -0.75 4.49 4.16 1bgbB1 SER 41 HB2 -0.00 0.06 0.11 -0.04 3.95 4.07 1bgbB1 SER 41 HB3 0.05 0.00 -0.01 -0.04 3.93 3.94 1bgbB1 THR 42 H -0.10 0.34 -0.21 -0.55 8.28 7.76 1bgbB1 THR 42 HA -0.03 0.01 0.36 -0.75 4.39 3.98 1bgbB1 THR 42 HB -0.11 0.22 0.21 -0.04 4.32 4.60 1bgbB1 THR 42 HG23 -0.05 -0.01 -0.12 -0.04 1.22 0.99 1bgbB1 ILE 43 H -0.28 0.49 -0.16 -0.55 8.25 7.74 1bgbB1 ILE 43 HA -0.15 0.03 0.38 -0.75 4.18 3.68 1bgbB1 ILE 43 HB -0.85 0.01 0.17 -0.04 1.89 1.18 1bgbB1 ILE 43 HG12 -0.31 0.29 -0.14 -0.04 1.49 1.29 1bgbB1 ILE 43 HG13 -0.34 -0.01 -0.12 -0.04 1.21 0.69 1bgbB1 ILE 43 HG23 -0.42 0.01 -0.09 -0.04 0.93 0.38 1bgbB1 ILE 43 HD13 -0.13 -0.02 -0.08 -0.04 0.88 0.61 1bgbB1 PHE 44 H -0.75 0.64 -0.02 -0.55 8.34 7.66 1bgbB1 PHE 44 HA -0.36 -0.02 0.19 -0.75 4.62 3.68 1bgbB1 PHE 44 HB2 -0.31 0.12 0.05 -0.04 3.15 2.97 1bgbB1 PHE 44 HB3 -1.15 -0.03 -0.04 -0.04 3.06 1.80 1bgbB1 PHE 44 HD2 -0.40 -0.03 -0.09 -0.04 7.28 6.71 1bgbB1 PHE 44 HE2 -0.36 -0.02 -0.07 -0.04 7.38 6.90 1bgbB1 PHE 44 HZ -0.67 -0.00 -0.05 -0.04 7.32 6.55 1bgbB1 GLU 45 H 0.02 0.39 -0.50 -0.55 8.60 7.96 1bgbB1 GLU 45 HA 0.20 0.00 0.58 -0.75 4.29 4.33 1bgbB1 LEU 46 H 0.05 0.64 0.10 -0.55 8.37 8.61 1bgbB1 LEU 46 HA 0.09 -0.02 0.36 -0.75 4.35 4.03 1bgbB1 LEU 46 HB2 0.03 0.11 0.23 -0.04 1.64 1.97 1bgbB1 LEU 46 HB3 0.05 -0.06 0.04 -0.04 1.64 1.62 1bgbB1 LEU 46 HG 0.01 0.15 0.11 -0.04 1.64 1.88 1bgbB1 LEU 46 HD13 -0.00 -0.03 0.00 -0.04 0.93 0.86 1bgbB1 LEU 46 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 1bgbB1 PHE 47 H 0.21 0.62 -0.12 -0.55 8.34 8.50 1bgbB1 PHE 47 HA 0.03 0.01 0.36 -0.75 4.62 4.27 1bgbB1 PHE 47 HB2 0.02 -0.05 -0.04 -0.04 3.15 3.04 1bgbB1 PHE 47 HB3 0.04 0.07 -0.04 -0.04 3.06 3.09 1bgbB1 PHE 47 HD2 0.09 -0.01 -0.15 -0.04 7.28 7.18 1bgbB1 PHE 47 HE2 0.09 0.03 -0.08 -0.04 7.38 7.38 1bgbB1 PHE 47 HZ 0.07 0.04 0.02 -0.04 7.32 7.40 1bgbB1 SER 48 H 0.22 0.31 -0.57 -0.55 8.46 7.88 1bgbB1 SER 48 HA 0.08 0.04 0.41 -0.75 4.49 4.27 1bgbB1 SER 48 HB2 0.20 0.11 0.15 -0.04 3.95 4.37 1bgbB1 SER 48 HB3 0.08 -0.14 -0.02 -0.04 3.93 3.81 1bgbB1 ARG 49 H 0.13 0.48 -0.02 -0.55 8.46 8.50 1bgbB1 ARG 49 HA -0.12 -0.06 0.28 -0.75 4.34 3.69 1bgbB1 ARG 49 HB2 0.10 0.14 0.10 -0.04 1.90 2.20 1bgbB1 ARG 49 HB3 0.18 -0.07 0.02 -0.04 1.80 1.89 1bgbB1 ARG 49 HG2 0.66 -0.06 0.02 -0.04 1.67 2.25 1bgbB1 ARG 49 HG3 0.34 0.28 0.11 -0.04 1.67 2.37 1bgbB1 ARG 49 HD2 0.13 -0.05 -0.07 -0.04 3.22 3.19 1bgbB1 ARG 49 HD3 0.11 0.04 0.04 -0.04 3.22 3.38 1bgbB1 PRO 50 HA -0.03 0.04 0.43 -0.51 4.44 4.36 1bgbB1 PRO 50 HB2 -0.13 0.05 0.06 -0.04 2.28 2.22 1bgbB1 PRO 50 HB3 -0.06 -0.02 0.05 -0.04 2.02 1.95 1bgbB1 PRO 50 HG2 -0.10 0.05 0.04 -0.04 2.03 1.98 1bgbB1 PRO 50 HG3 -0.03 -0.03 0.02 -0.04 2.03 1.94 1bgbB1 PRO 50 HD2 -0.14 0.41 -0.24 -0.04 3.68 3.67 1bgbB1 PRO 50 HD3 -0.01 0.34 -0.04 -0.04 3.65 3.90 1bgbB1 ILE 51 H -0.13 0.34 -0.11 -0.55 8.25 7.79 1bgbB1 ILE 51 HA -0.07 -0.01 0.31 -0.75 4.18 3.65 1bgbB1 ILE 51 HB -0.07 0.12 0.15 -0.04 1.89 2.05 1bgbB1 ILE 51 HG12 -0.12 -0.04 0.04 -0.04 1.49 1.33 1bgbB1 ILE 51 HG13 -0.23 0.03 0.12 -0.04 1.21 1.09 1bgbB1 ILE 51 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1bgbB1 ILE 51 HD13 -0.12 0.01 -0.03 -0.04 0.88 0.70 1bgbB1 ILE 52 H -0.13 0.59 -0.18 -0.55 8.25 7.98 1bgbB1 ILE 52 HA -0.09 -0.04 0.26 -0.75 4.18 3.55 1bgbB1 ILE 52 HB -0.41 0.12 -0.00 -0.04 1.89 1.56 1bgbB1 ILE 52 HG12 -0.17 -0.07 -0.08 -0.04 1.49 1.13 1bgbB1 ILE 52 HG13 -0.17 0.06 -0.06 -0.04 1.21 1.00 1bgbB1 ILE 52 HG23 -0.33 -0.02 -0.18 -0.04 0.93 0.35 1bgbB1 ILE 52 HD13 -0.60 -0.01 -0.19 -0.04 0.88 0.04 1bgbB1 ASN 53 H -0.08 0.61 -0.17 -0.55 8.53 8.34 1bgbB1 ASN 53 HA -0.02 -0.01 0.30 -0.75 4.76 4.27 1bgbB1 ASN 53 HB2 0.00 0.05 0.11 -0.04 2.88 3.01 1bgbB1 ASN 53 HB3 -0.01 0.08 0.12 -0.04 2.79 2.94 1bgbB1 ASN 53 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.94 1bgbB1 ASN 53 HD22 -0.00 0.03 -0.10 -0.04 7.74 7.63 1bgbB1 LYS 54 H -0.04 0.60 -0.14 -0.55 8.42 8.29 1bgbB1 LYS 54 HA -0.02 0.01 0.50 -0.75 4.32 4.06 1bgbB1 LYS 54 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.84 1bgbB1 LYS 54 HB3 -0.03 0.18 0.16 -0.04 1.79 2.05 1bgbB1 LYS 54 HG2 -0.02 0.01 -0.17 -0.04 1.46 1.24 1bgbB1 LYS 54 HG3 -0.02 -0.07 -0.10 -0.04 1.46 1.23 1bgbB1 LYS 54 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 1bgbB1 LYS 54 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.56 1bgbB1 LYS 54 HE2 -0.02 0.01 0.01 -0.04 2.99 2.94 1bgbB1 LYS 54 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1bgbB1 ILE 55 H -0.01 0.55 -0.01 -0.55 8.25 8.23 1bgbB1 ILE 55 HA 0.02 0.01 0.43 -0.75 4.18 3.89 1bgbB1 ILE 55 HB 0.01 0.10 0.08 -0.04 1.89 2.05 1bgbB1 ILE 55 HG12 -0.00 0.10 0.02 -0.04 1.49 1.57 1bgbB1 ILE 55 HG13 0.02 -0.03 -0.15 -0.04 1.21 1.01 1bgbB1 ILE 55 HG23 0.11 -0.03 -0.17 -0.04 0.93 0.80 1bgbB1 ILE 55 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.80 1bgbB1 ALA 56 H 0.01 0.59 -0.20 -0.55 8.40 8.26 1bgbB1 ALA 56 HA 0.06 -0.07 0.32 -0.75 4.34 3.90 1bgbB1 ALA 56 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 1bgbB1 GLU 57 H 0.02 0.47 -0.20 -0.55 8.60 8.35 1bgbB1 GLU 57 HA 0.02 0.05 0.40 -0.75 4.29 4.00 1bgbB1 LYS 58 H -0.03 0.40 -0.20 -0.55 8.42 8.04 1bgbB1 LYS 58 HA -0.10 -0.03 0.31 -0.75 4.32 3.75 1bgbB1 HIS 59 H 0.06 0.34 -0.40 -0.55 8.41 7.86 1bgbB1 HIS 59 HA 0.10 0.11 0.49 -0.75 4.63 4.58 1bgbB1 HIS 59 HB2 0.16 0.04 0.08 -0.04 3.26 3.50 1bgbB1 HIS 59 HB3 0.29 -0.09 0.15 -0.04 3.20 3.50 1bgbB1 HIS 59 HD2 -0.00 0.26 0.00 -0.04 6.97 7.18 1bgbB1 HIS 59 HE1 0.03 0.02 -0.17 -0.04 7.75 7.58 1bgbB1 GLY 60 H 0.06 0.76 -0.34 -0.55 8.43 8.37 1bgbB1 GLY 60 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 1bgbB1 GLY 60 HA3 -0.01 -0.06 0.43 -0.51 4.01 3.85 1bgbB1 TYR 61 H 0.23 0.60 -0.16 -0.55 8.29 8.40 1bgbB1 TYR 61 HA -0.09 0.17 0.64 -0.75 4.56 4.53 1bgbB1 TYR 61 HB2 0.01 0.08 0.01 -0.04 3.06 3.12 1bgbB1 TYR 61 HB3 -0.05 -0.07 -0.07 -0.04 2.98 2.75 1bgbB1 TYR 61 HD2 0.03 0.05 -0.25 -0.04 7.15 6.93 1bgbB1 TYR 61 HE2 -0.00 0.04 -0.02 -0.04 6.85 6.83 1bgbB1 ILE 62 H -0.29 0.91 0.34 -0.55 8.25 8.67 1bgbB1 ILE 62 HA -0.11 0.10 0.73 -0.75 4.18 4.14 1bgbB1 ILE 62 HB -0.85 0.09 0.12 -0.04 1.89 1.20 1bgbB1 ILE 62 HG12 -0.22 0.01 -0.01 -0.04 1.49 1.23 1bgbB1 ILE 62 HG13 -0.22 -0.03 0.00 -0.04 1.21 0.92 1bgbB1 ILE 62 HG23 -0.21 -0.01 -0.25 -0.04 0.93 0.43 1bgbB1 ILE 62 HD13 -0.08 0.01 0.04 -0.04 0.88 0.81 1bgbB1 VAL 63 H -0.02 0.19 0.15 -0.55 8.24 8.01 1bgbB1 VAL 63 HA 0.08 0.34 0.99 -0.75 4.13 4.78 1bgbB1 VAL 63 HB 0.06 -0.03 0.10 -0.04 2.12 2.21 1bgbB1 VAL 63 HG13 0.19 -0.01 -0.18 -0.04 0.97 0.92 1bgbB1 VAL 63 HG23 0.03 0.00 -0.19 -0.04 0.95 0.75 1bgbB1 GLU 64 H 0.15 0.69 0.31 -0.55 8.60 9.21 1bgbB1 GLU 64 HA 0.09 0.09 0.86 -0.75 4.29 4.59 1bgbB1 GLU 64 HB2 0.27 -0.01 0.09 -0.04 2.09 2.40 1bgbB1 GLU 64 HB3 0.18 0.12 0.02 -0.04 1.99 2.27 1bgbB1 GLU 64 HG2 0.11 0.05 0.03 -0.04 2.34 2.49 1bgbB1 GLU 64 HG3 0.24 -0.04 -0.15 -0.04 2.34 2.35 1bgbB1 GLU 65 H 0.04 0.08 0.15 -0.55 8.60 8.32 1bgbB1 GLU 65 HA -0.11 0.39 0.92 -0.75 4.29 4.73 1bgbB1 GLU 65 HB2 -0.03 -0.07 0.12 -0.04 2.09 2.08 1bgbB1 GLU 65 HB3 -0.13 0.08 0.25 -0.04 1.99 2.15 1bgbB1 GLU 65 HG2 -0.27 0.17 0.10 -0.04 2.34 2.29 1bgbB1 GLU 65 HG3 0.07 -0.12 -0.10 -0.04 2.34 2.15 1bgbB1 PRO 66 HA -0.03 0.08 0.75 -0.51 4.44 4.72 1bgbB1 PRO 66 HB2 -0.03 0.04 0.02 -0.04 2.28 2.26 1bgbB1 PRO 66 HB3 0.01 -0.09 0.07 -0.04 2.02 1.97 1bgbB1 PRO 66 HG2 -0.04 0.07 0.01 -0.04 2.03 2.03 1bgbB1 PRO 66 HG3 -0.02 0.10 -0.13 -0.04 2.03 1.94 1bgbB1 PRO 66 HD2 -0.13 -0.03 0.25 -0.04 3.68 3.72 1bgbB1 PRO 66 HD3 -0.18 0.44 0.27 -0.04 3.65 4.14 1bgbB1 LYS 67 H -0.12 -0.00 0.17 -0.55 8.42 7.91 1bgbB1 LYS 67 HA -0.06 0.15 0.70 -0.75 4.32 4.36 1bgbB1 GLN 68 H -0.28 0.01 0.13 -0.55 8.47 7.79 1bgbB1 GLN 68 HA -0.11 0.08 0.53 -0.75 4.36 4.11 1bgbB1 GLN 69 H -0.01 0.08 0.10 -0.55 8.47 8.09 1bgbB1 GLN 69 HA 0.00 0.24 0.44 -0.75 4.36 4.29 1bgbB1 GLN 69 HB2 0.01 -0.06 0.13 -0.04 2.15 2.18 1bgbB1 GLN 69 HB3 0.01 0.01 -0.04 -0.04 2.02 1.97 1bgbB1 GLN 69 HG2 -0.01 0.08 -0.05 -0.04 2.40 2.38 1bgbB1 GLN 69 HG3 -0.02 0.04 -0.00 -0.04 2.39 2.37 1bgbB1 GLN 69 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.91 1bgbB1 GLN 69 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 1bgbB1 ASN 70 H 0.09 0.05 -0.04 -0.55 8.53 8.08 1bgbB1 ASN 70 HA 0.08 0.19 0.64 -0.75 4.76 4.92 1bgbB1 ASN 70 HB2 0.06 0.01 0.20 -0.04 2.88 3.11 1bgbB1 ASN 70 HB3 0.05 0.01 0.07 -0.04 2.79 2.88 1bgbB1 ASN 70 HD21 0.04 0.01 0.03 -0.04 7.03 7.06 1bgbB1 ASN 70 HD22 0.03 0.02 0.03 -0.04 7.74 7.78 1bgbB1 HIS 71 H 0.17 0.51 -0.76 -0.55 8.41 7.78 1bgbB1 HIS 71 HA 0.08 0.18 0.76 -0.75 4.63 4.91 1bgbB1 HIS 71 HB2 0.01 0.17 -0.20 -0.04 3.26 3.20 1bgbB1 HIS 71 HB3 0.01 0.11 -0.37 -0.04 3.20 2.90 1bgbB1 HIS 71 HD2 0.02 -0.13 -0.59 -0.04 6.97 6.22 1bgbB1 HIS 71 HE1 0.00 0.10 -0.05 -0.04 7.75 7.76 1bgbB1 TYR 72 H 0.15 0.46 0.17 -0.55 8.29 8.53 1bgbB1 TYR 72 HA -0.02 -0.03 0.33 -0.75 4.56 4.08 1bgbB1 TYR 72 HB2 0.05 -0.05 0.13 -0.04 3.06 3.15 1bgbB1 TYR 72 HB3 -0.32 0.13 0.25 -0.04 2.98 3.00 1bgbB1 TYR 72 HD2 -0.33 -0.02 -0.10 -0.04 7.15 6.67 1bgbB1 TYR 72 HE2 -0.14 0.02 -0.06 -0.04 6.85 6.63 1bgbB1 PRO 73 HA -0.73 -0.02 0.37 -0.51 4.44 3.55 1bgbB1 PRO 73 HB2 -0.54 0.15 0.03 -0.04 2.28 1.88 1bgbB1 PRO 73 HB3 -2.11 -0.02 0.03 -0.04 2.02 -0.13 1bgbB1 PRO 73 HG2 -0.15 0.11 -0.27 -0.04 2.03 1.69 1bgbB1 PRO 73 HG3 -0.33 -0.00 0.04 -0.04 2.03 1.69 1bgbB1 PRO 73 HD2 -0.00 0.10 0.41 -0.04 3.68 4.14 1bgbB1 PRO 73 HD3 -0.31 0.05 -0.35 -0.04 3.65 3.00 1bgbB1 ASP 74 H -0.20 0.04 0.25 -0.55 8.40 7.95 1bgbB1 ASP 74 HA -0.30 0.08 0.49 -0.75 4.63 4.14 1bgbB1 ASP 74 HB2 -0.02 0.06 0.30 -0.04 2.71 3.02 1bgbB1 ASP 74 HB3 -0.78 0.02 0.09 -0.04 2.70 2.00 1bgbB1 PHE 75 H -0.02 0.40 0.03 -0.55 8.34 8.21 1bgbB1 PHE 75 HA 0.01 0.36 0.98 -0.75 4.62 5.21 1bgbB1 PHE 75 HB2 -0.01 -0.12 0.02 -0.04 3.15 3.00 1bgbB1 PHE 75 HB3 0.01 0.02 -0.09 -0.04 3.06 2.96 1bgbB1 PHE 75 HD2 0.02 0.02 -0.14 -0.04 7.28 7.13 1bgbB1 PHE 75 HE2 0.04 -0.04 -0.05 -0.04 7.38 7.29 1bgbB1 PHE 75 HZ 0.04 0.04 -0.03 -0.04 7.32 7.33 1bgbB1 THR 76 H 0.17 0.75 0.32 -0.55 8.28 8.97 1bgbB1 THR 76 HA 0.16 0.28 1.06 -0.75 4.39 5.14 1bgbB1 THR 76 HB 0.26 -0.03 0.15 -0.04 4.32 4.66 1bgbB1 THR 76 HG23 0.04 -0.00 -0.12 -0.04 1.22 1.09 1bgbB1 LEU 77 H 0.05 0.47 0.29 -0.55 8.37 8.63 1bgbB1 LEU 77 HA 0.09 0.65 1.03 -0.75 4.35 5.37 1bgbB1 LEU 77 HB2 -0.09 -0.06 0.08 -0.04 1.64 1.53 1bgbB1 LEU 77 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.54 1bgbB1 LEU 77 HG 0.01 0.08 -0.14 -0.04 1.64 1.55 1bgbB1 LEU 77 HD13 0.04 0.02 -0.33 -0.04 0.93 0.62 1bgbB1 LEU 77 HD23 -0.13 -0.02 -0.11 -0.04 0.89 0.59 1bgbB1 TYR 78 H 0.06 0.36 0.24 -0.55 8.29 8.40 1bgbB1 TYR 78 HA 0.16 0.03 0.27 -0.75 4.56 4.26 1bgbB1 TYR 78 HB2 -0.15 0.05 -0.02 -0.04 3.06 2.90 1bgbB1 TYR 78 HB3 -0.14 0.22 0.16 -0.04 2.98 3.18 1bgbB1 TYR 78 HD2 -0.14 0.10 -0.62 -0.04 7.15 6.45 1bgbB1 TYR 78 HE2 -0.08 0.01 -0.18 -0.04 6.85 6.56 1bgbB1 LYS 79 H -0.23 0.17 0.12 -0.55 8.42 7.93 1bgbB1 LYS 79 HA -0.34 0.42 0.83 -0.75 4.32 4.48 1bgbB1 LYS 79 HB2 -0.24 -0.17 0.21 -0.04 1.87 1.63 1bgbB1 LYS 79 HB3 -0.25 0.02 0.17 -0.04 1.79 1.68 1bgbB1 LYS 79 HG2 -1.25 0.19 -0.07 -0.04 1.46 0.29 1bgbB1 LYS 79 HG3 -1.03 -0.06 0.07 -0.04 1.46 0.41 1bgbB1 LYS 79 HD2 -0.22 -0.11 0.07 -0.04 1.69 1.40 1bgbB1 LYS 79 HD3 -0.28 0.15 0.06 -0.04 1.68 1.57 1bgbB1 LYS 79 HE2 -0.04 -0.02 0.04 -0.04 2.99 2.93 1bgbB1 LYS 79 HE3 -0.14 0.05 0.03 -0.04 2.99 2.89 1bgbB1 PRO 80 HA 0.10 0.08 0.29 -0.51 4.44 4.41 1bgbB1 PRO 80 HB2 -0.04 -0.00 0.01 -0.04 2.28 2.20 1bgbB1 PRO 80 HB3 -0.01 0.02 0.09 -0.04 2.02 2.07 1bgbB1 PRO 80 HG2 -0.10 0.03 0.07 -0.04 2.03 1.99 1bgbB1 PRO 80 HG3 -0.18 0.04 0.06 -0.04 2.03 1.90 1bgbB1 PRO 80 HD2 -0.13 0.10 0.26 -0.04 3.68 3.87 1bgbB1 PRO 80 HD3 -0.22 0.28 0.37 -0.04 3.65 4.03 1bgbB1 SER 81 H -0.07 -0.03 -0.67 -0.55 8.46 7.15 1bgbB1 SER 81 HA -0.03 0.10 0.54 -0.75 4.49 4.36 1bgbB1 SER 81 HB2 -0.05 0.01 -0.00 -0.04 3.95 3.87 1bgbB1 SER 81 HB3 -0.04 0.01 0.06 -0.04 3.93 3.91 1bgbB1 GLU 82 H -0.06 0.08 -0.04 -0.55 8.60 8.04 1bgbB1 GLU 82 HA -0.05 0.21 0.80 -0.75 4.29 4.49 1bgbB1 PRO 83 HA -0.31 0.09 0.31 -0.51 4.44 4.01 1bgbB1 PRO 83 HB2 -0.21 -0.00 0.05 -0.04 2.28 2.07 1bgbB1 PRO 83 HB3 -0.14 0.07 0.02 -0.04 2.02 1.93 1bgbB1 PRO 83 HG2 -0.09 -0.02 -0.09 -0.04 2.03 1.79 1bgbB1 PRO 83 HG3 -0.06 0.04 0.02 -0.04 2.03 1.99 1bgbB1 PRO 83 HD2 -0.05 0.09 0.31 -0.04 3.68 3.98 1bgbB1 PRO 83 HD3 -0.04 0.35 -0.29 -0.04 3.65 3.63 1bgbB1 ASN 84 H -0.11 0.08 -0.53 -0.55 8.53 7.42 1bgbB1 ASN 84 HA -0.18 0.23 0.94 -0.75 4.76 5.00 1bgbB1 LYS 85 H -0.14 0.37 -0.04 -0.55 8.42 8.05 1bgbB1 LYS 85 HA -0.08 0.18 0.85 -0.75 4.32 4.51 1bgbB1 LYS 86 H -0.29 0.52 -0.14 -0.55 8.42 7.96 1bgbB1 LYS 86 HA -0.14 0.15 0.51 -0.75 4.32 4.08 1bgbB1 LYS 86 HB2 -0.87 0.06 -0.12 -0.04 1.87 0.90 1bgbB1 LYS 86 HB3 -0.64 -0.02 0.01 -0.04 1.79 1.10 1bgbB1 LYS 86 HG2 -0.65 -0.05 -0.04 -0.04 1.46 0.68 1bgbB1 LYS 86 HG3 -0.59 0.16 -0.06 -0.04 1.46 0.92 1bgbB1 LYS 86 HD2 -1.03 -0.04 -0.10 -0.04 1.69 0.47 1bgbB1 LYS 86 HD3 -0.96 -0.03 -0.10 -0.04 1.68 0.54 1bgbB1 LYS 86 HE2 -2.51 -0.04 -0.07 -0.04 2.99 0.33 1bgbB1 LYS 86 HE3 -1.75 -0.04 -0.05 -0.04 2.99 1.10 1bgbB1 ILE 87 H -0.09 0.58 0.37 -0.55 8.25 8.56 1bgbB1 ILE 87 HA -0.30 0.10 1.11 -0.75 4.18 4.34 1bgbB1 ILE 87 HB -0.37 -0.06 0.10 -0.04 1.89 1.52 1bgbB1 ILE 87 HG12 -0.42 -0.03 -0.07 -0.04 1.49 0.93 1bgbB1 ILE 87 HG13 -0.16 0.15 -0.21 -0.04 1.21 0.95 1bgbB1 ILE 87 HG23 -1.36 -0.02 -0.14 -0.04 0.93 -0.63 1bgbB1 ILE 87 HD13 -0.38 -0.03 -0.07 -0.04 0.88 0.36 1bgbB1 ALA 88 H -0.30 0.71 0.36 -0.55 8.40 8.62 1bgbB1 ALA 88 HA -0.05 0.29 1.01 -0.75 4.34 4.84 1bgbB1 ALA 88 HB3 -0.35 -0.02 0.15 -0.04 1.41 1.15 1bgbB1 ILE 89 H -0.02 0.78 0.36 -0.55 8.25 8.82 1bgbB1 ILE 89 HA 0.11 0.22 0.93 -0.75 4.18 4.68 1bgbB1 ILE 89 HB 0.19 0.01 0.03 -0.04 1.89 2.07 1bgbB1 ILE 89 HG12 0.04 0.00 -0.25 -0.04 1.49 1.25 1bgbB1 ILE 89 HG13 -0.08 0.04 -0.40 -0.04 1.21 0.74 1bgbB1 ILE 89 HG23 0.15 -0.01 -0.19 -0.04 0.93 0.83 1bgbB1 ILE 89 HD13 0.06 0.00 -0.16 -0.04 0.88 0.75 1bgbB1 ASP 90 H 0.14 0.43 0.18 -0.55 8.40 8.61 1bgbB1 ASP 90 HA 0.11 0.02 0.98 -0.75 4.63 4.99 1bgbB1 ASP 90 HB2 0.07 0.00 -0.13 -0.04 2.71 2.61 1bgbB1 ASP 90 HB3 0.16 0.04 0.01 -0.04 2.70 2.87 1bgbB1 ILE 91 H 0.17 0.13 0.19 -0.55 8.25 8.20 1bgbB1 ILE 91 HA 0.12 0.31 0.89 -0.75 4.18 4.75 1bgbB1 ILE 91 HB 0.21 -0.04 0.11 -0.04 1.89 2.12 1bgbB1 ILE 91 HG12 0.43 -0.09 0.05 -0.04 1.49 1.84 1bgbB1 ILE 91 HG13 0.36 0.08 0.04 -0.04 1.21 1.65 1bgbB1 ILE 91 HG23 0.35 0.03 -0.17 -0.04 0.93 1.10 1bgbB1 ILE 91 HD13 0.18 -0.00 -0.17 -0.04 0.88 0.85 1bgbB1 LYS 92 H 0.05 0.75 0.44 -0.55 8.42 9.10 1bgbB1 LYS 92 HA 0.17 0.12 0.97 -0.75 4.32 4.82 1bgbB1 LYS 92 HB2 -0.09 -0.04 0.02 -0.04 1.87 1.71 1bgbB1 LYS 92 HB3 0.25 0.00 0.08 -0.04 1.79 2.08 1bgbB1 LYS 92 HG2 0.06 -0.02 -0.38 -0.04 1.46 1.08 1bgbB1 LYS 92 HG3 0.04 -0.01 -0.09 -0.04 1.46 1.36 1bgbB1 LYS 92 HD2 0.15 0.11 0.07 -0.04 1.69 1.98 1bgbB1 LYS 92 HD3 0.13 0.11 -0.10 -0.04 1.68 1.79 1bgbB1 LYS 92 HE2 0.16 -0.04 -0.18 -0.04 2.99 2.88 1bgbB1 LYS 92 HE3 0.14 -0.01 -0.07 -0.04 2.99 3.01 1bgbB1 THR 93 H 0.24 0.18 0.25 -0.55 8.28 8.41 1bgbB1 THR 93 HA 0.34 0.31 1.13 -0.75 4.39 5.42 1bgbB1 THR 93 HB 0.25 -0.07 0.03 -0.04 4.32 4.49 1bgbB1 THR 93 HG23 0.46 -0.00 -0.08 -0.04 1.22 1.56 1bgbB1 THR 94 H 0.20 0.56 0.41 -0.55 8.28 8.89 1bgbB1 THR 94 HA -0.01 0.07 0.61 -0.75 4.39 4.30 1bgbB1 THR 94 HB -0.71 0.03 -0.07 -0.04 4.32 3.53 1bgbB1 THR 94 HG23 -0.58 0.02 -0.11 -0.04 1.22 0.50 1bgbB1 TYR 95 H -0.44 0.22 0.27 -0.55 8.29 7.79 1bgbB1 TYR 95 HA -0.77 0.23 1.22 -0.75 4.56 4.49 1bgbB1 TYR 95 HB2 -0.80 0.03 0.06 -0.04 3.06 2.31 1bgbB1 TYR 95 HB3 -0.57 -0.06 -0.12 -0.04 2.98 2.19 1bgbB1 TYR 95 HD2 -0.12 -0.03 -0.26 -0.04 7.15 6.70 1bgbB1 TYR 95 HE2 -0.04 -0.01 -0.04 -0.04 6.85 6.71 1bgbB1 THR 96 H -0.17 0.68 0.60 -0.55 8.28 8.83 1bgbB1 THR 96 HA -0.15 0.18 0.94 -0.75 4.39 4.61 1bgbB1 THR 96 HB -0.03 -0.03 0.06 -0.04 4.32 4.29 1bgbB1 THR 96 HG23 -0.10 0.02 -0.06 -0.04 1.22 1.03 1bgbB1 ASN 97 H 0.05 0.20 0.13 -0.55 8.53 8.37 1bgbB1 ASN 97 HA 0.09 0.11 0.31 -0.75 4.76 4.52 1bgbB1 LYS 102 HA -0.24 -0.02 -0.13 -0.75 4.32 3.18 1bgbB1 ILE 103 H -0.15 0.58 0.24 -0.55 8.25 8.36 1bgbB1 ILE 103 HA -0.32 0.16 0.80 -0.75 4.18 4.07 1bgbB1 ILE 103 HB -0.47 -0.01 0.02 -0.04 1.89 1.38 1bgbB1 ILE 103 HG12 -0.02 0.06 0.01 -0.04 1.49 1.50 1bgbB1 ILE 103 HG13 -0.15 0.00 -0.27 -0.04 1.21 0.76 1bgbB1 ILE 103 HG23 -0.23 0.01 -0.16 -0.04 0.93 0.51 1bgbB1 ILE 103 HD13 -0.11 -0.03 -0.17 -0.04 0.88 0.53 1bgbB1 LYS 104 H -0.35 0.27 0.21 -0.55 8.42 7.99 1bgbB1 LYS 104 HA 0.11 0.26 0.66 -0.75 4.32 4.60 1bgbB1 LYS 104 HB2 0.09 0.05 0.02 -0.04 1.87 1.99 1bgbB1 LYS 104 HB3 0.09 0.07 -0.07 -0.04 1.79 1.84 1bgbB1 LYS 104 HG2 -0.08 -0.05 -0.12 -0.04 1.46 1.17 1bgbB1 LYS 104 HG3 -0.06 -0.02 -0.02 -0.04 1.46 1.32 1bgbB1 LYS 104 HD2 0.07 0.02 -0.07 -0.04 1.69 1.67 1bgbB1 LYS 104 HD3 0.16 0.04 -0.08 -0.04 1.68 1.75 1bgbB1 LYS 104 HE2 0.14 -0.01 -0.06 -0.04 2.99 3.02 1bgbB1 LYS 104 HE3 0.21 0.00 -0.09 -0.04 2.99 3.07 1bgbB1 PHE 105 H 0.33 0.19 0.15 -0.55 8.34 8.45 1bgbB1 PHE 105 HA 0.02 0.22 0.91 -0.75 4.62 5.02 1bgbB1 PHE 105 HB2 0.12 -0.04 -0.13 -0.04 3.15 3.06 1bgbB1 PHE 105 HB3 0.06 0.12 -0.04 -0.04 3.06 3.17 1bgbB1 PHE 105 HD2 -0.02 0.01 -0.19 -0.04 7.28 7.03 1bgbB1 PHE 105 HE2 -0.68 0.06 -0.23 -0.04 7.38 6.48 1bgbB1 PHE 105 HZ -0.02 -0.01 -0.27 -0.04 7.32 6.98 1bgbB1 THR 106 H 0.21 0.22 0.20 -0.55 8.28 8.37 1bgbB1 THR 106 HA 0.08 0.20 0.79 -0.75 4.39 4.71 1bgbB1 THR 106 HB 0.06 -0.10 -0.00 -0.04 4.32 4.24 1bgbB1 THR 106 HG23 0.06 0.00 -0.04 -0.04 1.22 1.20 1bgbB1 LEU 107 H 0.01 0.66 0.17 -0.55 8.37 8.67 1bgbB1 LEU 107 HA 0.10 0.23 0.92 -0.75 4.35 4.84 1bgbB1 LEU 107 HB2 -0.01 0.01 -0.13 -0.04 1.64 1.47 1bgbB1 LEU 107 HB3 0.08 -0.02 0.06 -0.04 1.64 1.72 1bgbB1 LEU 107 HG 0.16 -0.03 -0.51 -0.04 1.64 1.22 1bgbB1 LEU 107 HD13 0.14 0.02 -0.28 -0.04 0.93 0.77 1bgbB1 LEU 107 HD23 0.11 0.04 -0.21 -0.04 0.89 0.78 1bgbB1 GLY 108 H 0.01 0.01 -0.11 -0.55 8.43 7.80 1bgbB1 GLY 108 HA2 0.03 0.00 0.32 -0.51 4.01 3.85 1bgbB1 GLY 108 HA3 0.01 0.27 0.76 -0.51 4.01 4.54 1bgbB1 GLY 109 H -0.15 0.10 0.17 -0.55 8.43 8.00 1bgbB1 GLY 109 HA2 -0.27 0.34 0.48 -0.51 4.01 4.05 1bgbB1 GLY 109 HA3 -0.28 -0.04 0.39 -0.51 4.01 3.57 1bgbB1 TYR 110 H -0.61 0.55 0.32 -0.55 8.29 8.00 1bgbB1 TYR 110 HA -0.29 0.17 0.81 -0.75 4.56 4.49 1bgbB1 TYR 110 HB2 0.12 0.17 0.13 -0.04 3.06 3.44 1bgbB1 TYR 110 HB3 -0.34 -0.06 -0.09 -0.04 2.98 2.44 1bgbB1 TYR 110 HD2 -0.10 -0.01 -0.44 -0.04 7.15 6.57 1bgbB1 TYR 110 HE2 0.16 -0.01 -0.20 -0.04 6.85 6.77 1bgbB1 THR 111 H -0.33 -0.05 -0.01 -0.55 8.28 7.34 1bgbB1 THR 111 HA -0.04 0.36 0.93 -0.75 4.39 4.89 1bgbB1 THR 111 HB -0.09 0.03 0.10 -0.04 4.32 4.31 1bgbB1 THR 111 HG23 -0.22 0.01 -0.13 -0.04 1.22 0.84 1bgbB1 SER 112 H -0.38 -0.04 -0.18 -0.55 8.46 7.32 1bgbB1 SER 112 HA -0.17 0.23 0.67 -0.75 4.49 4.46 1bgbB1 SER 112 HB2 -0.14 0.15 0.08 -0.04 3.95 4.01 1bgbB1 SER 112 HB3 -0.20 0.01 0.04 -0.04 3.93 3.74 1bgbB1 PHE 113 H -0.32 0.26 0.08 -0.55 8.34 7.80 1bgbB1 PHE 113 HA -0.16 0.25 0.25 -0.75 4.62 4.20 1bgbB1 PHE 113 HB2 -0.14 -0.02 -0.05 -0.04 3.15 2.90 1bgbB1 PHE 113 HB3 -0.09 0.31 -0.00 -0.04 3.06 3.24 1bgbB1 PHE 113 HD2 -0.42 0.12 -0.12 -0.04 7.28 6.82 1bgbB1 PHE 113 HE2 -0.36 -0.01 0.01 -0.04 7.38 6.97 1bgbB1 PHE 113 HZ -0.77 -0.01 0.02 -0.04 7.32 6.52 1bgbB1 ILE 114 H -0.80 0.03 -0.62 -0.55 8.25 6.31 1bgbB1 ILE 114 HA -0.86 0.11 0.38 -0.75 4.18 3.06 1bgbB1 ILE 114 HB -0.25 0.00 -0.00 -0.04 1.89 1.60 1bgbB1 ILE 114 HG12 -0.35 -0.16 -0.30 -0.04 1.49 0.64 1bgbB1 ILE 114 HG13 -0.19 0.15 -0.54 -0.04 1.21 0.58 1bgbB1 ILE 114 HG23 -0.47 -0.02 -0.09 -0.04 0.93 0.31 1bgbB1 ILE 114 HD13 -0.06 0.07 -0.15 -0.04 0.88 0.70 1bgbB1 ARG 115 H -0.24 0.48 -0.32 -0.55 8.46 7.82 1bgbB1 ARG 115 HA -0.07 0.16 0.82 -0.75 4.34 4.50 1bgbB1 ARG 115 HB2 -0.09 0.13 -0.02 -0.04 1.90 1.89 1bgbB1 ARG 115 HB3 -0.03 -0.05 0.09 -0.04 1.80 1.76 1bgbB1 ARG 115 HG2 -0.03 0.01 -0.07 -0.04 1.67 1.54 1bgbB1 ARG 115 HG3 -0.07 -0.05 -0.23 -0.04 1.67 1.27 1bgbB1 ARG 115 HD2 0.01 -0.13 0.13 -0.04 3.22 3.19 1bgbB1 ARG 115 HD3 0.02 -0.02 0.10 -0.04 3.22 3.27 1bgbB1 ASN 116 H -0.13 0.42 -0.07 -0.55 8.53 8.20 1bgbB1 ASN 116 HA -0.01 0.16 0.89 -0.75 4.76 5.05 1bgbB1 ASN 116 HB2 -0.03 0.10 -0.11 -0.04 2.88 2.80 1bgbB1 ASN 116 HB3 -0.04 -0.03 0.03 -0.04 2.79 2.71 1bgbB1 ASN 116 HD21 0.01 0.00 -0.08 -0.04 7.03 6.92 1bgbB1 ASN 116 HD22 -0.01 0.03 -0.04 -0.04 7.74 7.68 1bgbB1 ASN 117 H 0.04 0.21 0.00 -0.55 8.53 8.24 1bgbB1 ASN 117 HA 0.16 0.17 0.28 -0.75 4.76 4.61 1bgbB1 ASN 117 HB2 0.12 0.10 0.11 -0.04 2.88 3.17 1bgbB1 ASN 117 HB3 0.10 0.01 0.09 -0.04 2.79 2.94 1bgbB1 ASN 117 HD21 0.14 -0.02 -0.04 -0.04 7.03 7.06 1bgbB1 ASN 117 HD22 0.11 0.07 -0.07 -0.04 7.74 7.81 1bgbB1 THR 118 H 0.07 0.07 -0.17 -0.55 8.28 7.70 1bgbB1 THR 118 HA 0.13 0.25 0.98 -0.75 4.39 4.99 1bgbB1 THR 118 HB 0.07 0.05 0.12 -0.04 4.32 4.52 1bgbB1 THR 118 HG23 0.09 -0.02 -0.10 -0.04 1.22 1.15 1bgbB1 LYS 119 H 0.06 0.70 0.04 -0.55 8.42 8.66 1bgbB1 LYS 119 HA 0.00 0.04 0.56 -0.75 4.32 4.17 1bgbB1 ASN 120 H -0.10 0.14 0.18 -0.55 8.53 8.20 1bgbB1 ASN 120 HA -0.56 0.03 0.33 -0.75 4.76 3.82 1bgbB1 ASN 120 HB2 0.02 -0.07 0.05 -0.04 2.88 2.84 1bgbB1 ASN 120 HB3 -0.02 0.11 0.38 -0.04 2.79 3.22 1bgbB1 ASN 120 HD21 0.02 -0.10 0.07 -0.04 7.03 6.98 1bgbB1 ASN 120 HD22 0.02 0.65 0.23 -0.04 7.74 8.59 1bgbB1 ILE 121 H -0.30 0.31 -0.21 -0.55 8.25 7.50 1bgbB1 ILE 121 HA -0.01 0.26 0.71 -0.75 4.18 4.39 1bgbB1 ILE 121 HB -0.11 -0.04 -0.19 -0.04 1.89 1.51 1bgbB1 ILE 121 HG12 0.21 0.12 -0.08 -0.04 1.49 1.70 1bgbB1 ILE 121 HG13 0.02 0.02 -0.09 -0.04 1.21 1.12 1bgbB1 ILE 121 HG23 0.15 -0.00 -0.35 -0.04 0.93 0.68 1bgbB1 ILE 121 HD13 -0.15 -0.04 -0.09 -0.04 0.88 0.56 1bgbB1 VAL 122 H 0.15 0.64 0.22 -0.55 8.24 8.70 1bgbB1 VAL 122 HA 0.18 -0.02 0.48 -0.75 4.13 4.01 1bgbB1 VAL 122 HB 0.23 -0.01 0.05 -0.04 2.12 2.34 1bgbB1 VAL 122 HG13 -0.09 -0.02 -0.08 -0.04 0.97 0.74 1bgbB1 VAL 122 HG23 0.10 0.07 -0.19 -0.04 0.95 0.89 1bgbB1 TYR 123 H 0.41 0.13 -0.11 -0.55 8.29 8.16 1bgbB1 TYR 123 HA 0.08 0.20 0.76 -0.75 4.56 4.85 1bgbB1 TYR 123 HB2 -0.01 -0.06 -0.08 -0.04 3.06 2.87 1bgbB1 TYR 123 HB3 -0.11 0.07 0.00 -0.04 2.98 2.89 1bgbB1 TYR 123 HD2 -0.03 -0.03 -0.08 -0.04 7.15 6.97 1bgbB1 TYR 123 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.71 1bgbB1 PRO 124 HA 0.21 0.21 0.49 -0.51 4.44 4.84 1bgbB1 PRO 124 HB2 0.13 -0.05 0.07 -0.04 2.28 2.39 1bgbB1 PRO 124 HB3 0.14 -0.02 0.03 -0.04 2.02 2.12 1bgbB1 PRO 124 HG2 0.10 0.04 0.06 -0.04 2.03 2.18 1bgbB1 PRO 124 HG3 0.10 0.05 0.03 -0.04 2.03 2.17 1bgbB1 PRO 124 HD2 0.22 0.11 0.18 -0.04 3.68 4.15 1bgbB1 PRO 124 HD3 0.12 0.20 0.13 -0.04 3.65 4.05 1bgbB1 PHE 125 H 0.37 0.88 0.37 -0.55 8.34 9.41 1bgbB1 PHE 125 HA 0.32 0.05 0.36 -0.75 4.62 4.60 1bgbB1 PHE 125 HB2 0.18 0.13 0.17 -0.04 3.15 3.59 1bgbB1 PHE 125 HB3 0.16 -0.11 0.10 -0.04 3.06 3.17 1bgbB1 PHE 125 HD2 0.08 -0.02 -0.11 -0.04 7.28 7.19 1bgbB1 PHE 125 HE2 -0.09 -0.04 -0.09 -0.04 7.38 7.13 1bgbB1 PHE 125 HZ 0.01 -0.06 -0.08 -0.04 7.32 7.15 1bgbB1 ASP 126 H 0.24 0.01 -0.35 -0.55 8.40 7.75 1bgbB1 ASP 126 HA 0.07 0.11 0.38 -0.75 4.63 4.44 1bgbB1 ASP 126 HB2 0.07 0.03 0.06 -0.04 2.71 2.82 1bgbB1 ASP 126 HB3 0.14 -0.04 0.05 -0.04 2.70 2.80 1bgbB1 GLN 127 H 0.09 0.54 -0.40 -0.55 8.47 8.16 1bgbB1 GLN 127 HA -0.10 0.15 0.69 -0.75 4.36 4.35 1bgbB1 GLN 127 HB2 -0.22 0.07 -0.00 -0.04 2.15 1.95 1bgbB1 GLN 127 HB3 -0.29 0.09 0.22 -0.04 2.02 2.00 1bgbB1 GLN 127 HG2 -0.06 -0.02 -0.02 -0.04 2.40 2.26 1bgbB1 GLN 127 HG3 0.02 -0.10 -0.02 -0.04 2.39 2.25 1bgbB1 GLN 127 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1bgbB1 GLN 127 HE22 -0.02 -0.05 -0.01 -0.04 7.69 7.58 1bgbB1 TYR 128 H 0.06 0.38 -0.35 -0.55 8.29 7.83 1bgbB1 TYR 128 HA -0.21 0.14 0.73 -0.75 4.56 4.46 1bgbB1 TYR 128 HB2 -0.28 0.09 0.00 -0.04 3.06 2.83 1bgbB1 TYR 128 HB3 -0.56 -0.06 -0.16 -0.04 2.98 2.16 1bgbB1 TYR 128 HD2 -0.12 0.01 -0.30 -0.04 7.15 6.70 1bgbB1 TYR 128 HE2 0.06 0.10 -0.24 -0.04 6.85 6.73 1bgbB1 ILE 129 H -0.14 0.81 0.22 -0.55 8.25 8.58 1bgbB1 ILE 129 HA -0.05 0.16 0.69 -0.75 4.18 4.23 1bgbB1 ILE 129 HB -0.02 -0.10 0.08 -0.04 1.89 1.82 1bgbB1 ILE 129 HG12 -0.10 0.15 -0.30 -0.04 1.49 1.19 1bgbB1 ILE 129 HG13 -0.12 -0.06 -0.15 -0.04 1.21 0.83 1bgbB1 ILE 129 HG23 -0.06 0.00 -0.07 -0.04 0.93 0.76 1bgbB1 ILE 129 HD13 -0.01 -0.04 -0.01 -0.04 0.88 0.78 1bgbB1 ALA 130 H -0.27 0.30 0.18 -0.55 8.40 8.06 1bgbB1 ALA 130 HA 0.03 0.08 0.59 -0.75 4.34 4.28 1bgbB1 ALA 130 HB3 -0.24 0.01 0.00 -0.04 1.41 1.15 1bgbB1 HIS 131 H 0.22 0.15 0.04 -0.55 8.41 8.27 1bgbB1 HIS 131 HA 0.01 0.27 0.95 -0.75 4.63 5.10 1bgbB1 HIS 131 HB2 0.19 -0.16 0.21 -0.04 3.26 3.46 1bgbB1 HIS 131 HB3 0.24 0.07 0.08 -0.04 3.20 3.55 1bgbB1 HIS 131 HD2 0.07 -0.05 -0.19 -0.04 6.97 6.75 1bgbB1 HIS 131 HE1 -0.35 0.03 -0.07 -0.04 7.75 7.32 1bgbB1 TRP 132 H 0.04 0.77 0.25 -0.55 7.97 8.48 1bgbB1 TRP 132 HA 0.03 0.14 0.92 -0.75 4.62 4.96 1bgbB1 TRP 132 HB2 -0.00 0.04 0.09 -0.04 3.23 3.31 1bgbB1 TRP 132 HB3 -0.02 0.02 0.00 -0.04 3.23 3.19 1bgbB1 TRP 132 HD1 0.04 -0.05 -0.32 -0.04 7.22 6.84 1bgbB1 TRP 132 HE1 0.02 0.01 -0.07 -0.04 10.20 10.12 1bgbB1 TRP 132 HE3 -0.06 0.03 -0.12 -0.04 7.59 7.39 1bgbB1 TRP 132 HZ2 -0.04 0.01 -0.05 -0.04 7.44 7.32 1bgbB1 TRP 132 HZ3 -0.13 0.04 -0.18 -0.04 7.13 6.82 1bgbB1 TRP 132 HH2 -0.14 -0.10 -0.08 -0.04 7.19 6.83 1bgbB1 ILE 133 H 0.15 0.64 0.33 -0.55 8.25 8.82 1bgbB1 ILE 133 HA 0.09 0.24 0.92 -0.75 4.18 4.67 1bgbB1 ILE 133 HB 0.06 0.02 0.00 -0.04 1.89 1.93 1bgbB1 ILE 133 HG12 0.13 -0.10 -0.24 -0.04 1.49 1.24 1bgbB1 ILE 133 HG13 0.07 -0.01 -0.12 -0.04 1.21 1.11 1bgbB1 ILE 133 HG23 -0.19 -0.01 -0.27 -0.04 0.93 0.42 1bgbB1 ILE 133 HD13 0.16 0.06 -0.06 -0.04 0.88 1.00 1bgbB1 ILE 134 H -0.01 0.60 0.22 -0.55 8.25 8.51 1bgbB1 ILE 134 HA -0.28 0.31 1.13 -0.75 4.18 4.58 1bgbB1 ILE 134 HB 0.00 -0.08 0.08 -0.04 1.89 1.86 1bgbB1 ILE 134 HG12 -0.10 0.06 -0.01 -0.04 1.49 1.40 1bgbB1 ILE 134 HG13 0.03 -0.13 -0.21 -0.04 1.21 0.86 1bgbB1 ILE 134 HG23 -0.31 0.02 -0.12 -0.04 0.93 0.48 1bgbB1 ILE 134 HD13 -0.01 0.00 -0.12 -0.04 0.88 0.71 1bgbB1 GLY 135 H -1.04 0.58 0.21 -0.55 8.43 7.63 1bgbB1 GLY 135 HA2 -0.42 0.32 1.02 -0.51 4.01 4.42 1bgbB1 GLY 135 HA3 -1.40 -0.06 0.26 -0.51 4.01 2.31 1bgbB1 TYR 136 H 0.13 0.58 0.46 -0.55 8.29 8.90 1bgbB1 TYR 136 HA -0.19 0.36 1.09 -0.75 4.56 5.05 1bgbB1 TYR 136 HB2 -0.14 -0.05 0.13 -0.04 3.06 2.95 1bgbB1 TYR 136 HB3 -0.72 -0.02 0.02 -0.04 2.98 2.23 1bgbB1 TYR 136 HD2 -0.31 0.02 -0.14 -0.04 7.15 6.67 1bgbB1 TYR 136 HE2 -0.04 0.01 -0.11 -0.04 6.85 6.66 1bgbB1 VAL 137 H 0.02 0.72 0.33 -0.55 8.24 8.77 1bgbB1 VAL 137 HA 0.06 0.20 0.86 -0.75 4.13 4.49 1bgbB1 VAL 137 HB -0.01 -0.10 0.09 -0.04 2.12 2.05 1bgbB1 VAL 137 HG13 -0.06 -0.00 -0.21 -0.04 0.97 0.65 1bgbB1 VAL 137 HG23 0.27 0.01 -0.27 -0.04 0.95 0.92 1bgbB1 TYR 138 H -0.07 0.44 0.39 -0.55 8.29 8.49 1bgbB1 TYR 138 HA 0.08 0.33 1.19 -0.75 4.56 5.41 1bgbB1 TYR 138 HB2 0.24 0.10 0.18 -0.04 3.06 3.54 1bgbB1 TYR 138 HB3 0.14 -0.03 -0.01 -0.04 2.98 3.04 1bgbB1 TYR 138 HD2 0.20 0.07 -0.22 -0.04 7.15 7.17 1bgbB1 TYR 138 HE2 0.09 -0.03 -0.13 -0.04 6.85 6.74 1bgbB1 THR 139 H 0.22 0.48 0.34 -0.55 8.28 8.78 1bgbB1 THR 139 HA 0.01 0.40 1.03 -0.75 4.39 5.07 1bgbB1 THR 139 HB 0.08 -0.04 0.06 -0.04 4.32 4.38 1bgbB1 THR 139 HG23 0.03 -0.00 -0.07 -0.04 1.22 1.14 1bgbB1 ARG 140 H 0.06 0.40 0.29 -0.55 8.46 8.66 1bgbB1 ARG 140 HA 0.33 0.16 0.87 -0.75 4.34 4.94 1bgbB1 VAL 141 H 0.13 0.33 -0.02 -0.55 8.24 8.13 1bgbB1 VAL 141 HA 0.05 0.08 0.15 -0.75 4.13 3.65 1bgbB1 VAL 141 HB 0.02 -0.00 0.04 -0.04 2.12 2.14 1bgbB1 VAL 141 HG13 0.02 0.00 -0.23 -0.04 0.97 0.73 1bgbB1 VAL 141 HG23 0.04 0.06 0.05 -0.04 0.95 1.06 1bgbB1 SER 147 HA 0.05 -0.13 0.26 -0.75 4.49 3.92 1bgbB1 SER 147 HB2 0.14 0.04 0.13 -0.04 3.95 4.22 1bgbB1 SER 147 HB3 0.25 0.06 0.11 -0.04 3.93 4.31 1bgbB1 LEU 148 H 0.02 0.08 0.07 -0.55 8.37 7.99 1bgbB1 LEU 148 HA 0.02 0.23 0.74 -0.75 4.35 4.58 1bgbB1 LEU 148 HB2 -0.00 -0.03 0.14 -0.04 1.64 1.70 1bgbB1 LEU 148 HB3 -0.00 -0.02 0.20 -0.04 1.64 1.77 1bgbB1 LEU 148 HG 0.02 0.10 -0.14 -0.04 1.64 1.58 1bgbB1 LEU 148 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1bgbB1 LEU 148 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 1bgbB1 LYS 149 H -0.01 0.26 -0.55 -0.55 8.42 7.57 1bgbB1 LYS 149 HA -0.15 0.07 0.71 -0.75 4.32 4.20 1bgbB1 LYS 149 HB2 -0.15 -0.06 -0.04 -0.04 1.87 1.58 1bgbB1 LYS 149 HB3 -0.30 0.03 -0.02 -0.04 1.79 1.46 1bgbB1 LYS 149 HG2 -0.63 0.43 0.08 -0.04 1.46 1.30 1bgbB1 LYS 149 HG3 -0.26 -0.13 0.15 -0.04 1.46 1.19 1bgbB1 LYS 149 HD2 -0.21 -0.05 0.04 -0.04 1.69 1.43 1bgbB1 LYS 149 HD3 -0.17 -0.05 0.01 -0.04 1.68 1.44 1bgbB1 LYS 149 HE2 -0.37 0.02 -0.02 -0.04 2.99 2.57 1bgbB1 LYS 149 HE3 -0.45 0.03 0.02 -0.04 2.99 2.54 1bgbB1 THR 150 H -0.28 0.05 0.16 -0.55 8.28 7.67 1bgbB1 THR 150 HA -0.18 0.34 0.87 -0.75 4.39 4.67 1bgbB1 THR 150 HB -0.33 -0.03 0.07 -0.04 4.32 3.98 1bgbB1 THR 150 HG23 -0.80 -0.00 -0.12 -0.04 1.22 0.26 1bgbB1 TYR 151 H 0.05 0.41 0.33 -0.55 8.29 8.53 1bgbB1 TYR 151 HA -0.05 0.15 0.74 -0.75 4.56 4.65 1bgbB1 TYR 151 HB2 -0.03 0.03 -0.06 -0.04 3.06 2.96 1bgbB1 TYR 151 HB3 -0.02 -0.14 0.11 -0.04 2.98 2.89 1bgbB1 TYR 151 HD2 -0.04 0.02 -0.13 -0.04 7.15 6.97 1bgbB1 TYR 151 HE2 -0.03 0.07 -0.11 -0.04 6.85 6.74 1bgbB1 ASN 152 H 0.14 0.17 0.19 -0.55 8.53 8.48 1bgbB1 ASN 152 HA 0.05 0.33 0.98 -0.75 4.76 5.37 1bgbB1 ILE 153 H 0.03 0.32 0.17 -0.55 8.25 8.23 1bgbB1 ILE 153 HA 0.02 -0.00 0.51 -0.75 4.18 3.96 1bgbB1 ILE 153 HB 0.02 0.03 0.26 -0.04 1.89 2.16 1bgbB1 ILE 153 HG12 0.03 0.01 0.02 -0.04 1.49 1.51 1bgbB1 ILE 153 HG13 0.04 0.06 0.18 -0.04 1.21 1.45 1bgbB1 ILE 153 HG23 0.02 0.01 -0.04 -0.04 0.93 0.88 1bgbB1 ILE 153 HD13 0.03 0.01 0.06 -0.04 0.88 0.93 1bgbB1 ASN 154 H 0.02 -0.12 0.48 -0.55 8.53 8.36 1bgbB1 ASN 154 HA 0.01 0.05 0.35 -0.75 4.76 4.42 1bgbB1 GLU 155 H 0.03 0.52 0.40 -0.55 8.60 9.01 1bgbB1 GLU 155 HA 0.04 0.22 0.85 -0.75 4.29 4.64 1bgbB1 GLU 155 HB2 0.12 0.17 0.24 -0.04 2.09 2.58 1bgbB1 GLU 155 HB3 0.20 0.03 0.16 -0.04 1.99 2.33 1bgbB1 GLU 155 HG2 0.07 0.08 0.01 -0.04 2.34 2.47 1bgbB1 GLU 155 HG3 0.06 -0.01 -0.12 -0.04 2.34 2.22 1bgbB1 LEU 156 H -0.01 -0.12 0.13 -0.55 8.37 7.82 1bgbB1 LEU 156 HA -0.10 0.10 0.32 -0.75 4.35 3.92 1bgbB1 LEU 156 HB2 -0.01 -0.08 0.08 -0.04 1.64 1.58 1bgbB1 LEU 156 HB3 -0.03 0.13 -0.06 -0.04 1.64 1.65 1bgbB1 LEU 156 HG -0.03 0.01 0.01 -0.04 1.64 1.59 1bgbB1 LEU 156 HD13 0.01 -0.04 0.03 -0.04 0.93 0.88 1bgbB1 LEU 156 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.85 1bgbB1 ASN 157 H -0.03 0.00 -0.71 -0.55 8.53 7.25 1bgbB1 ASN 157 HA -0.05 0.18 0.53 -0.75 4.76 4.67 1bgbB1 ASN 157 HB2 -0.02 0.03 0.07 -0.04 2.88 2.92 1bgbB1 ASN 157 HB3 -0.02 -0.01 0.02 -0.04 2.79 2.74 1bgbB1 ASN 157 HD21 0.00 0.05 -0.00 -0.04 7.03 7.04 1bgbB1 ASN 157 HD22 -0.00 -0.00 -0.07 -0.04 7.74 7.63 1bgbB1 GLU 158 H -0.09 0.67 -0.09 -0.55 8.60 8.54 1bgbB1 GLU 158 HA -0.03 0.17 0.86 -0.75 4.29 4.54 1bgbB1 ILE 159 H -0.24 0.15 -0.12 -0.55 8.25 7.49 1bgbB1 ILE 159 HA -0.50 0.09 0.53 -0.75 4.18 3.55 1bgbB1 ILE 159 HB -0.25 0.05 0.11 -0.04 1.89 1.75 1bgbB1 ILE 159 HG12 -1.91 0.01 -0.09 -0.04 1.49 -0.55 1bgbB1 ILE 159 HG13 -0.52 -0.07 -0.08 -0.04 1.21 0.49 1bgbB1 ILE 159 HG23 -0.22 0.07 -0.07 -0.04 0.93 0.67 1bgbB1 ILE 159 HD13 -0.26 -0.02 -0.14 -0.04 0.88 0.43 1bgbB1 PRO 160 HA -0.06 0.01 0.49 -0.51 4.44 4.37 1bgbB1 PRO 160 HB2 -0.01 0.03 -0.10 -0.04 2.28 2.16 1bgbB1 PRO 160 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 1bgbB1 PRO 160 HG2 0.02 0.11 0.18 -0.04 2.03 2.30 1bgbB1 PRO 160 HG3 0.04 -0.03 0.13 -0.04 2.03 2.13 1bgbB1 PRO 160 HD2 -0.06 0.02 0.32 -0.04 3.68 3.92 1bgbB1 PRO 160 HD3 -0.01 0.29 0.24 -0.04 3.65 4.13 1bgbB1 LYS 161 H -0.07 0.09 0.16 -0.55 8.42 8.05 1bgbB1 LYS 161 HA -0.05 0.22 0.74 -0.75 4.32 4.48 1bgbB1 LYS 161 HB2 -0.20 0.01 0.15 -0.04 1.87 1.78 1bgbB1 LYS 161 HB3 -0.39 -0.02 0.13 -0.04 1.79 1.47 1bgbB1 LYS 161 HG2 -0.12 0.07 -0.10 -0.04 1.46 1.27 1bgbB1 LYS 161 HG3 -0.12 0.02 0.06 -0.04 1.46 1.37 1bgbB1 LYS 161 HD2 -0.21 -0.03 0.02 -0.04 1.69 1.42 1bgbB1 LYS 161 HD3 -0.28 0.00 -0.05 -0.04 1.68 1.32 1bgbB1 LYS 161 HE2 -0.10 -0.01 -0.01 -0.04 2.99 2.84 1bgbB1 LYS 161 HE3 -0.10 -0.04 -0.03 -0.04 2.99 2.78 1bgbB1 PRO 162 HA 0.06 0.12 0.67 -0.51 4.44 4.78 1bgbB1 PRO 162 HB2 0.03 -0.13 0.07 -0.04 2.28 2.22 1bgbB1 PRO 162 HB3 0.03 0.11 -0.19 -0.04 2.02 1.92 1bgbB1 PRO 162 HG2 0.24 -0.02 -0.07 -0.04 2.03 2.14 1bgbB1 PRO 162 HG3 0.02 -0.01 -0.13 -0.04 2.03 1.87 1bgbB1 PRO 162 HD2 0.23 0.13 0.20 -0.04 3.68 4.20 1bgbB1 PRO 162 HD3 0.06 0.26 0.19 -0.04 3.65 4.12 1bgbB1 TYR 163 H 0.02 0.27 -0.27 -0.55 8.29 7.75 1bgbB1 TYR 163 HA 0.13 0.04 0.97 -0.75 4.56 4.95 1bgbB1 TYR 163 HB2 0.22 0.04 0.08 -0.04 3.06 3.36 1bgbB1 TYR 163 HB3 -0.01 -0.02 -0.11 -0.04 2.98 2.81 1bgbB1 TYR 163 HD2 0.02 -0.07 -0.14 -0.04 7.15 6.93 1bgbB1 TYR 163 HE2 -0.02 0.06 -0.03 -0.04 6.85 6.82 1bgbB1 LYS 164 H 0.18 0.74 0.30 -0.55 8.42 9.08 1bgbB1 LYS 164 HA -0.04 0.16 0.74 -0.75 4.32 4.43 1bgbB1 GLY 165 H 0.18 0.20 0.27 -0.55 8.43 8.54 1bgbB1 GLY 165 HA2 0.04 0.20 0.54 -0.51 4.01 4.27 1bgbB1 GLY 165 HA3 0.04 0.02 0.32 -0.51 4.01 3.88 1bgbB1 VAL 166 H 0.05 0.28 0.14 -0.55 8.24 8.15 1bgbB1 VAL 166 HA 0.08 0.33 0.97 -0.75 4.13 4.76 1bgbB1 VAL 166 HB 0.19 -0.01 0.05 -0.04 2.12 2.31 1bgbB1 VAL 166 HG13 0.24 -0.01 -0.11 -0.04 0.97 1.04 1bgbB1 VAL 166 HG23 -0.17 0.00 -0.15 -0.04 0.95 0.59 1bgbB1 LYS 167 H -0.06 0.57 0.37 -0.55 8.42 8.75 1bgbB1 LYS 167 HA -0.15 0.19 0.90 -0.75 4.32 4.51 1bgbB1 LYS 167 HB2 -0.37 -0.07 0.02 -0.04 1.87 1.40 1bgbB1 LYS 167 HB3 -0.91 0.05 0.05 -0.04 1.79 0.93 1bgbB1 LYS 167 HG2 -0.21 -0.02 -0.18 -0.04 1.46 1.00 1bgbB1 LYS 167 HG3 -0.30 -0.04 -0.06 -0.04 1.46 1.02 1bgbB1 LYS 167 HD2 -1.18 -0.07 -0.04 -0.04 1.69 0.37 1bgbB1 LYS 167 HD3 -0.47 0.08 0.00 -0.04 1.68 1.25 1bgbB1 LYS 167 HE2 -0.14 0.03 -0.07 -0.04 2.99 2.77 1bgbB1 LYS 167 HE3 -0.16 -0.04 -0.07 -0.04 2.99 2.68 1bgbB1 VAL 168 H -0.03 0.24 0.23 -0.55 8.24 8.13 1bgbB1 VAL 168 HA -0.25 0.38 1.11 -0.75 4.13 4.61 1bgbB1 VAL 168 HB -0.37 -0.03 -0.09 -0.04 2.12 1.58 1bgbB1 VAL 168 HG13 -0.07 0.00 -0.02 -0.04 0.97 0.85 1bgbB1 VAL 168 HG23 -0.79 0.04 -0.01 -0.04 0.95 0.16 1bgbB1 PHE 169 H -0.49 0.54 0.33 -0.55 8.34 8.16 1bgbB1 PHE 169 HA -0.06 0.14 0.60 -0.75 4.62 4.55 1bgbB1 PHE 169 HB2 -0.11 0.06 0.04 -0.04 3.15 3.10 1bgbB1 PHE 169 HB3 0.09 0.03 -0.26 -0.04 3.06 2.87 1bgbB1 PHE 169 HD2 0.06 0.05 -0.48 -0.04 7.28 6.86 1bgbB1 PHE 169 HE2 -0.15 0.00 -0.24 -0.04 7.38 6.95 1bgbB1 PHE 169 HZ -0.95 -0.00 -0.18 -0.04 7.32 6.15 1bgbB1 LEU 170 H 0.04 0.24 0.20 -0.55 8.37 8.30 1bgbB1 LEU 170 HA -0.11 0.31 0.99 -0.75 4.35 4.79 1bgbB1 LEU 170 HB2 -0.14 0.03 -0.02 -0.04 1.64 1.47 1bgbB1 LEU 170 HB3 -0.20 -0.01 0.07 -0.04 1.64 1.47 1bgbB1 LEU 170 HG -0.09 0.03 -0.01 -0.04 1.64 1.54 1bgbB1 LEU 170 HD13 -0.17 0.01 -0.11 -0.04 0.93 0.61 1bgbB1 LEU 170 HD23 -0.48 -0.02 -0.10 -0.04 0.89 0.25 1bgbB1 GLN 171 H -0.02 0.44 0.29 -0.55 8.47 8.64 1bgbB1 GLN 171 HA -0.15 0.08 0.37 -0.75 4.36 3.91 1bgbB1 GLN 171 HB2 0.05 0.20 -0.16 -0.04 2.15 2.20 1bgbB1 GLN 171 HB3 0.16 -0.06 -0.12 -0.04 2.02 1.95 1bgbB1 GLN 171 HG2 -0.18 0.09 0.01 -0.04 2.40 2.29 1bgbB1 GLN 171 HG3 -0.18 0.07 0.04 -0.04 2.39 2.28 1bgbB1 GLN 171 HE21 -0.19 0.02 -0.02 -0.04 6.97 6.73 1bgbB1 GLN 171 HE22 -0.21 0.24 -0.02 -0.04 7.69 7.66 1bgbB1 ASP 172 H -0.18 0.19 0.14 -0.55 8.40 8.00 1bgbB1 ASP 172 HA 0.20 0.18 0.79 -0.75 4.63 5.04 1bgbB1 ASP 172 HB2 -0.43 -0.04 0.13 -0.04 2.71 2.32 1bgbB1 ASP 172 HB3 0.08 -0.04 0.09 -0.04 2.70 2.79 1bgbB1 LYS 173 H 0.18 0.79 0.36 -0.55 8.42 9.19 1bgbB1 LYS 173 HA 0.03 0.08 0.28 -0.75 4.32 3.95 1bgbB1 LYS 173 HB2 0.18 0.10 0.03 -0.04 1.87 2.14 1bgbB1 LYS 173 HB3 0.10 -0.10 0.18 -0.04 1.79 1.93 1bgbB1 LYS 173 HG2 -0.09 -0.04 -0.27 -0.04 1.46 1.01 1bgbB1 LYS 173 HG3 0.09 0.01 -0.04 -0.04 1.46 1.48 1bgbB1 LYS 173 HD2 0.17 -0.05 -0.03 -0.04 1.69 1.74 1bgbB1 LYS 173 HD3 0.26 0.03 -0.06 -0.04 1.68 1.87 1bgbB1 LYS 173 HE2 0.16 0.19 0.02 -0.04 2.99 3.32 1bgbB1 LYS 173 HE3 0.25 -0.04 -0.06 -0.04 2.99 3.10 1bgbB1 TRP 174 H -0.00 0.11 -0.07 -0.55 7.97 7.46 1bgbB1 TRP 174 HA -1.30 0.08 0.23 -0.75 4.62 2.88 1bgbB1 TRP 174 HB2 -0.52 -0.02 0.08 -0.04 3.23 2.74 1bgbB1 TRP 174 HB3 -0.58 0.03 0.11 -0.04 3.23 2.75 1bgbB1 TRP 174 HD1 0.00 0.01 0.02 -0.04 7.22 7.21 1bgbB1 TRP 174 HE1 0.05 0.06 -0.00 -0.04 10.20 10.26 1bgbB1 TRP 174 HE3 0.08 -0.00 -0.40 -0.04 7.59 7.23 1bgbB1 TRP 174 HZ2 0.03 0.05 -0.04 -0.04 7.44 7.45 1bgbB1 TRP 174 HZ3 0.12 0.18 -0.44 -0.04 7.13 6.94 1bgbB1 TRP 174 HH2 0.05 0.13 -0.16 -0.04 7.19 7.16 1bgbB1 VAL 175 H -0.92 0.15 -0.48 -0.55 8.24 6.45 1bgbB1 VAL 175 HA -1.02 0.05 0.42 -0.75 4.13 2.83 1bgbB1 VAL 175 HB -0.56 0.11 0.10 -0.04 2.12 1.72 1bgbB1 VAL 175 HG13 -0.45 -0.00 0.02 -0.04 0.97 0.49 1bgbB1 VAL 175 HG23 -1.49 -0.03 0.03 -0.04 0.95 -0.58 1bgbB1 ILE 176 H -0.21 0.46 -0.11 -0.55 8.25 7.84 1bgbB1 ILE 176 HA -0.22 0.16 0.69 -0.75 4.18 4.06 1bgbB1 ILE 176 HB 0.02 -0.10 0.07 -0.04 1.89 1.84 1bgbB1 ILE 176 HG12 -0.02 0.18 -0.07 -0.04 1.49 1.54 1bgbB1 ILE 176 HG13 0.05 0.12 -0.18 -0.04 1.21 1.16 1bgbB1 ILE 176 HG23 -0.18 -0.01 -0.11 -0.04 0.93 0.59 1bgbB1 ILE 176 HD13 0.23 -0.04 -0.16 -0.04 0.88 0.88 1bgbB1 ALA 177 H 0.08 0.21 -0.40 -0.55 8.40 7.75 1bgbB1 ALA 177 HA 0.24 0.03 0.57 -0.75 4.34 4.42 1bgbB1 ALA 177 HB3 0.60 0.04 0.02 -0.04 1.41 2.02 1bgbB1 GLY 178 H 0.29 0.67 0.34 -0.55 8.43 9.19 1bgbB1 GLY 178 HA2 0.03 0.08 0.69 -0.51 4.01 4.30 1bgbB1 GLY 178 HA3 0.16 0.07 0.04 -0.51 4.01 3.77 1bgbB1 ASP 179 H 0.01 0.08 0.10 -0.55 8.40 8.04 1bgbB1 ASP 179 HA -0.16 0.28 0.80 -0.75 4.63 4.79 1bgbB1 ASP 179 HB2 -0.17 -0.05 0.05 -0.04 2.71 2.50 1bgbB1 ASP 179 HB3 -0.61 0.04 -0.04 -0.04 2.70 2.04 1bgbB1 LEU 180 H 0.25 0.11 -0.04 -0.55 8.37 8.15 1bgbB1 LEU 180 HA 0.29 0.22 0.91 -0.75 4.35 5.01 1bgbB1 LEU 180 HB2 0.17 0.02 0.02 -0.04 1.64 1.80 1bgbB1 LEU 180 HB3 0.18 0.06 0.02 -0.04 1.64 1.85 1bgbB1 LEU 180 HG 0.09 -0.15 -0.05 -0.04 1.64 1.50 1bgbB1 LEU 180 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 1bgbB1 LEU 180 HD23 0.12 0.05 0.01 -0.04 0.89 1.03 1bgbB1 ALA 181 H 0.36 0.13 0.11 -0.55 8.40 8.45 1bgbB1 ALA 181 HA 0.26 0.05 0.46 -0.75 4.34 4.35 1bgbB1 ALA 181 HB3 0.35 0.03 0.10 -0.04 1.41 1.85 1bgbB1 GLY 182 H 0.05 0.67 -0.14 -0.55 8.43 8.46 1bgbB1 GLY 182 HA2 0.09 0.15 0.61 -0.51 4.01 4.34 1bgbB1 GLY 182 HA3 0.05 0.05 0.05 -0.51 4.01 3.65 1bgbB1 SER 183 H 0.12 0.35 -0.10 -0.55 8.46 8.28 1bgbB1 SER 183 HA 0.07 0.12 0.34 -0.75 4.49 4.27 1bgbB1 SER 183 HB2 0.03 -0.11 -0.04 -0.04 3.95 3.79 1bgbB1 SER 183 HB3 0.04 0.25 -0.14 -0.04 3.93 4.04 1bgbB1 GLY 184 H 0.06 0.14 0.07 -0.55 8.43 8.15 1bgbB1 GLY 184 HA2 0.11 0.25 0.58 -0.51 4.01 4.44 1bgbB1 GLY 184 HA3 0.06 0.05 0.38 -0.51 4.01 3.99 1bgbB1 ASN 185 H 0.03 0.13 0.13 -0.55 8.53 8.28 1bgbB1 ASN 185 HA 0.01 0.14 0.30 -0.75 4.76 4.45 1bgbB1 ASN 185 HB2 0.00 0.07 0.10 -0.04 2.88 3.01 1bgbB1 ASN 185 HB3 0.01 0.01 0.12 -0.04 2.79 2.89 1bgbB1 ASN 185 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 1bgbB1 ASN 185 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 1bgbB1 THR 186 H -0.00 -0.05 -0.56 -0.55 8.28 7.12 1bgbB1 THR 186 HA -0.05 0.25 0.70 -0.75 4.39 4.53 1bgbB1 THR 186 HB -0.03 0.03 0.04 -0.04 4.32 4.32 1bgbB1 THR 186 HG23 -0.01 0.00 -0.12 -0.04 1.22 1.06 1bgbB1 THR 187 H -0.05 0.48 -0.46 -0.55 8.28 7.71 1bgbB1 THR 187 HA -0.07 0.24 0.35 -0.75 4.39 4.16 1bgbB1 THR 187 HB -1.26 -0.05 0.11 -0.04 4.32 3.08 1bgbB1 THR 187 HG23 -0.06 0.04 0.00 -0.04 1.22 1.15 1bgbB1 ASN 188 H -0.02 0.06 -0.12 -0.55 8.53 7.91 1bgbB1 ASN 188 HA -0.17 0.25 0.74 -0.75 4.76 4.83 1bgbB1 ASN 188 HB2 -0.01 -0.07 -0.24 -0.04 2.88 2.52 1bgbB1 ASN 188 HB3 -0.03 0.07 -0.19 -0.04 2.79 2.59 1bgbB1 ASN 188 HD21 -0.05 -0.04 -0.15 -0.04 7.03 6.76 1bgbB1 ASN 188 HD22 -0.09 0.30 -0.39 -0.04 7.74 7.52 1bgbB1 ILE 189 H -0.23 0.82 0.17 -0.55 8.25 8.46 1bgbB1 ILE 189 HA -1.29 0.08 0.41 -0.75 4.18 2.62 1bgbB1 ILE 189 HB -0.35 -0.05 -0.09 -0.04 1.89 1.36 1bgbB1 ILE 189 HG12 -1.96 0.00 -0.09 -0.04 1.49 -0.59 1bgbB1 ILE 189 HG13 -0.50 0.05 -0.21 -0.04 1.21 0.50 1bgbB1 ILE 189 HG23 -0.73 0.01 -0.21 -0.04 0.93 -0.04 1bgbB1 ILE 189 HD13 -0.41 0.01 -0.14 -0.04 0.88 0.31 1bgbB1 GLY 190 H -0.16 0.29 0.11 -0.55 8.43 8.13 1bgbB1 GLY 190 HA2 0.07 0.12 0.98 -0.51 4.01 4.67 1bgbB1 GLY 190 HA3 0.13 0.27 0.21 -0.51 4.01 4.11 1bgbB1 SER 191 H 0.19 0.44 0.23 -0.55 8.46 8.77 1bgbB1 SER 191 HA 0.21 0.06 0.61 -0.75 4.49 4.62 1bgbB1 SER 191 HB2 0.49 0.12 0.11 -0.04 3.95 4.62 1bgbB1 SER 191 HB3 0.38 -0.02 0.02 -0.04 3.93 4.26 1bgbB1 ILE 192 H 0.10 0.60 0.12 -0.55 8.25 8.51 1bgbB1 ILE 192 HA 0.06 -0.07 0.35 -0.75 4.18 3.77 1bgbB1 ILE 192 HB -0.12 -0.02 -0.09 -0.04 1.89 1.62 1bgbB1 ILE 192 HG12 -0.32 0.19 0.08 -0.04 1.49 1.39 1bgbB1 ILE 192 HG13 -0.52 -0.08 -0.17 -0.04 1.21 0.40 1bgbB1 ILE 192 HG23 -0.08 0.03 -0.23 -0.04 0.93 0.61 1bgbB1 ILE 192 HD13 -0.74 0.00 -0.23 -0.04 0.88 -0.12 1bgbB1 HIS 193 H 0.13 0.09 0.10 -0.55 8.41 8.18 1bgbB1 HIS 193 HA 0.09 0.37 0.78 -0.75 4.63 5.11 1bgbB1 HIS 193 HB2 0.04 0.02 0.01 -0.04 3.26 3.29 1bgbB1 HIS 193 HB3 0.00 -0.07 0.20 -0.04 3.20 3.29 1bgbB1 HIS 193 HD2 -0.00 -0.01 -0.10 -0.04 6.97 6.81 1bgbB1 HIS 193 HE1 -0.05 -0.01 -0.07 -0.04 7.75 7.58 1bgbB1 ALA 194 H 0.15 0.49 0.09 -0.55 8.40 8.57 1bgbB1 ALA 194 HA -0.13 0.16 0.70 -0.75 4.34 4.32 1bgbB1 ALA 194 HB3 -0.10 -0.03 -0.08 -0.04 1.41 1.16 1bgbB1 HIS 195 H -0.06 0.13 0.14 -0.55 8.41 8.08 1bgbB1 HIS 195 HA 0.08 0.22 0.63 -0.75 4.63 4.81 1bgbB1 HIS 195 HB2 0.01 -0.06 0.10 -0.04 3.26 3.27 1bgbB1 HIS 195 HB3 0.06 -0.07 0.03 -0.04 3.20 3.18 1bgbB1 HIS 195 HD2 0.01 -0.00 0.04 -0.04 6.97 6.97 1bgbB1 HIS 195 HE1 0.02 0.06 0.00 -0.04 7.75 7.79 1bgbB1 TYR 196 H 0.31 0.24 0.12 -0.55 8.29 8.41 1bgbB1 TYR 196 HA 0.12 0.11 0.24 -0.75 4.56 4.27 1bgbB1 TYR 196 HB2 0.06 0.07 0.06 -0.04 3.06 3.21 1bgbB1 TYR 196 HB3 0.05 -0.04 0.10 -0.04 2.98 3.06 1bgbB1 TYR 196 HD2 0.09 -0.02 -0.12 -0.04 7.15 7.06 1bgbB1 TYR 196 HE2 0.17 0.04 -0.24 -0.04 6.85 6.78 1bgbB1 LYS 197 H 0.10 0.08 -0.28 -0.55 8.42 7.77 1bgbB1 LYS 197 HA -0.26 0.09 0.32 -0.75 4.32 3.72 1bgbB1 ASP 198 H -0.02 0.33 -0.22 -0.55 8.40 7.95 1bgbB1 ASP 198 HA -0.16 0.07 0.46 -0.75 4.63 4.24 1bgbB1 ASP 198 HB2 -0.14 0.10 0.06 -0.04 2.71 2.69 1bgbB1 ASP 198 HB3 -0.26 0.09 -0.02 -0.04 2.70 2.48 1bgbB1 PHE 199 H -0.15 0.37 -0.30 -0.55 8.34 7.71 1bgbB1 PHE 199 HA -0.41 0.04 0.35 -0.75 4.62 3.85 1bgbB1 PHE 199 HB2 -0.86 0.19 0.10 -0.04 3.15 2.53 1bgbB1 PHE 199 HB3 -2.02 -0.01 -0.13 -0.04 3.06 0.86 1bgbB1 PHE 199 HD2 -0.22 0.02 -0.27 -0.04 7.28 6.77 1bgbB1 PHE 199 HE2 0.10 0.01 -0.15 -0.04 7.38 7.31 1bgbB1 PHE 199 HZ 0.22 0.28 -0.04 -0.04 7.32 7.74 1bgbB1 VAL 200 H -0.52 0.42 -0.04 -0.55 8.24 7.55 1bgbB1 VAL 200 HA -0.28 0.09 0.33 -0.75 4.13 3.51 1bgbB1 VAL 200 HB -0.24 0.01 0.10 -0.04 2.12 1.95 1bgbB1 VAL 200 HG13 -0.81 -0.03 0.01 -0.04 0.97 0.11 1bgbB1 VAL 200 HG23 -0.17 0.01 -0.11 -0.04 0.95 0.64 1bgbB1 GLU 201 H -0.24 0.50 -0.25 -0.55 8.60 8.05 1bgbB1 GLU 201 HA -0.14 0.02 0.35 -0.75 4.29 3.76 1bgbB1 GLY 202 H -0.28 0.27 -0.62 -0.55 8.43 7.25 1bgbB1 GLY 202 HA2 -0.29 0.00 0.23 -0.51 4.01 3.44 1bgbB1 GLY 202 HA3 -0.24 -0.00 0.50 -0.51 4.01 3.76 1bgbB1 LYS 203 H -0.25 0.56 0.00 -0.55 8.42 8.18 1bgbB1 LYS 203 HA -0.13 0.10 0.57 -0.75 4.32 4.10 1bgbB1 GLY 204 H -0.16 0.35 0.04 -0.55 8.43 8.11 1bgbB1 GLY 204 HA2 -0.15 0.03 0.54 -0.51 4.01 3.91 1bgbB1 GLY 204 HA3 -0.11 0.27 0.49 -0.51 4.01 4.15 1bgbB1 ILE 205 H -0.05 0.21 0.21 -0.55 8.25 8.06 1bgbB1 ILE 205 HA -0.09 0.24 0.96 -0.75 4.18 4.53 1bgbB1 ILE 205 HB -0.25 -0.09 0.09 -0.04 1.89 1.61 1bgbB1 ILE 205 HG12 -0.41 0.33 0.06 -0.04 1.49 1.43 1bgbB1 ILE 205 HG13 -1.04 -0.00 -0.44 -0.04 1.21 -0.31 1bgbB1 ILE 205 HG23 -0.13 0.01 -0.06 -0.04 0.93 0.71 1bgbB1 ILE 205 HD13 -0.57 -0.05 -0.15 -0.04 0.88 0.07 1bgbB1 PHE 206 H 0.19 0.11 0.13 -0.55 8.34 8.23 1bgbB1 PHE 206 HA 0.12 0.08 0.70 -0.75 4.62 4.76 1bgbB1 PHE 206 HB2 0.43 0.18 0.12 -0.04 3.15 3.84 1bgbB1 PHE 206 HB3 0.33 -0.10 0.07 -0.04 3.06 3.32 1bgbB1 PHE 206 HD2 0.19 0.04 -0.06 -0.04 7.28 7.40 1bgbB1 PHE 206 HE2 -0.05 0.10 -0.18 -0.04 7.38 7.21 1bgbB1 PHE 206 HZ -1.05 0.03 -0.11 -0.04 7.32 6.16 1bgbB1 ASP 207 H 0.33 0.07 0.16 -0.55 8.40 8.41 1bgbB1 ASP 207 HA 0.22 0.21 0.57 -0.75 4.63 4.87 1bgbB1 ASP 207 HB2 0.16 -0.09 0.06 -0.04 2.71 2.80 1bgbB1 ASP 207 HB3 0.11 0.01 -0.01 -0.04 2.70 2.77 1bgbB1 SER 208 H 0.19 0.13 0.03 -0.55 8.46 8.25 1bgbB1 SER 208 HA -0.57 0.24 0.33 -0.75 4.49 3.74 1bgbB1 SER 208 HB2 -0.23 0.03 0.21 -0.04 3.95 3.92 1bgbB1 SER 208 HB3 -0.05 0.23 -0.17 -0.04 3.93 3.89 1bgbB1 GLU 209 H -0.99 0.27 0.16 -0.55 8.60 7.49 1bgbB1 GLU 209 HA -0.57 0.12 0.58 -0.75 4.29 3.68 1bgbB1 GLU 209 HB2 -1.60 0.04 0.11 -0.04 2.09 0.60 1bgbB1 GLU 209 HB3 -0.46 0.06 0.08 -0.04 1.99 1.63 1bgbB1 GLU 209 HG2 0.02 0.03 -0.03 -0.04 2.34 2.31 1bgbB1 GLU 209 HG3 -0.13 -0.07 0.09 -0.04 2.34 2.19 1bgbB1 ASP 210 H -0.22 0.08 -0.05 -0.55 8.40 7.66 1bgbB1 ASP 210 HA 0.00 0.17 0.43 -0.75 4.63 4.48 1bgbB1 ASP 210 HB2 -0.04 0.08 0.08 -0.04 2.71 2.79 1bgbB1 ASP 210 HB3 -0.04 -0.06 0.06 -0.04 2.70 2.61 1bgbB1 GLU 211 H -0.02 0.02 -0.31 -0.55 8.60 7.74 1bgbB1 GLU 211 HA 0.13 0.15 0.51 -0.75 4.29 4.31 1bgbB1 GLU 211 HB2 0.15 0.02 0.04 -0.04 2.09 2.26 1bgbB1 GLU 211 HB3 0.19 -0.05 0.06 -0.04 1.99 2.15 1bgbB1 GLU 211 HG2 0.29 0.03 -0.09 -0.04 2.34 2.52 1bgbB1 GLU 211 HG3 0.44 0.06 0.01 -0.04 2.34 2.80 1bgbB1 PHE 212 H -0.03 0.32 -0.22 -0.55 8.34 7.86 1bgbB1 PHE 212 HA -1.70 0.05 0.46 -0.75 4.62 2.68 1bgbB1 PHE 212 HB2 -0.25 0.07 0.15 -0.04 3.15 3.08 1bgbB1 PHE 212 HB3 -0.10 0.00 0.25 -0.04 3.06 3.16 1bgbB1 PHE 212 HD2 0.07 0.07 -0.01 -0.04 7.28 7.36 1bgbB1 PHE 212 HE2 0.05 0.02 -0.10 -0.04 7.38 7.31 1bgbB1 PHE 212 HZ -0.01 0.05 -0.12 -0.04 7.32 7.19 1bgbB1 LEU 213 H 0.07 0.49 -0.18 -0.55 8.37 8.20 1bgbB1 LEU 213 HA -0.31 0.06 0.41 -0.75 4.35 3.76 1bgbB1 LEU 213 HB2 0.08 0.03 0.12 -0.04 1.64 1.83 1bgbB1 LEU 213 HB3 0.06 0.05 -0.05 -0.04 1.64 1.66 1bgbB1 LEU 213 HG 0.39 0.02 0.04 -0.04 1.64 2.06 1bgbB1 LEU 213 HD13 0.24 -0.00 -0.04 -0.04 0.93 1.09 1bgbB1 LEU 213 HD23 0.25 0.01 -0.03 -0.04 0.89 1.07 1bgbB1 ASP 214 H -0.01 0.42 -0.17 -0.55 8.40 8.09 1bgbB1 ASP 214 HA 0.07 0.09 0.49 -0.75 4.63 4.52 1bgbB1 ASP 214 HB2 0.12 0.07 0.12 -0.04 2.71 2.98 1bgbB1 ASP 214 HB3 0.22 -0.03 0.09 -0.04 2.70 2.94 1bgbB1 TYR 215 H -0.18 0.60 -0.20 -0.55 8.29 7.95 1bgbB1 TYR 215 HA -0.58 -0.01 0.37 -0.75 4.56 3.59 1bgbB1 TYR 215 HB2 -0.71 -0.01 0.08 -0.04 3.06 2.38 1bgbB1 TYR 215 HB3 -0.66 0.13 0.13 -0.04 2.98 2.54 1bgbB1 TYR 215 HD2 -1.65 0.02 -0.19 -0.04 7.15 5.29 1bgbB1 TYR 215 HE2 -0.74 0.01 -0.28 -0.04 6.85 5.79 1bgbB1 TRP 216 H -0.17 0.50 -0.16 -0.55 7.97 7.59 1bgbB1 TRP 216 HA -0.23 0.04 0.43 -0.75 4.62 4.09 1bgbB1 TRP 216 HB2 -0.50 0.07 0.08 -0.04 3.23 2.84 1bgbB1 TRP 216 HB3 -0.24 -0.03 0.07 -0.04 3.23 2.98 1bgbB1 TRP 216 HD1 -0.86 0.17 0.03 -0.04 7.22 6.52 1bgbB1 TRP 216 HE1 0.31 0.17 -0.01 -0.04 10.20 10.62 1bgbB1 TRP 216 HE3 -0.91 0.04 -0.04 -0.04 7.59 6.64 1bgbB1 TRP 216 HZ2 0.05 0.14 -0.37 -0.04 7.44 7.22 1bgbB1 TRP 216 HZ3 -1.73 -0.00 -0.16 -0.04 7.13 5.20 1bgbB1 TRP 216 HH2 -0.36 -0.12 -0.74 -0.04 7.19 5.93 1bgbB1 ARG 217 H -0.03 0.33 -0.44 -0.55 8.46 7.77 1bgbB1 ARG 217 HA 0.02 0.11 0.42 -0.75 4.34 4.14 1bgbB1 ARG 217 HB2 0.03 0.00 0.15 -0.04 1.90 2.05 1bgbB1 ARG 217 HB3 0.03 -0.08 0.06 -0.04 1.80 1.77 1bgbB1 ARG 217 HG2 -0.02 0.06 -0.02 -0.04 1.67 1.65 1bgbB1 ARG 217 HG3 -0.02 0.26 0.09 -0.04 1.67 1.96 1bgbB1 ARG 217 HD2 0.04 -0.14 -0.22 -0.04 3.22 2.86 1bgbB1 ARG 217 HD3 0.04 -0.08 -0.01 -0.04 3.22 3.13 1bgbB1 ASN 218 H -0.07 0.34 -0.32 -0.55 8.53 7.94 1bgbB1 ASN 218 HA -0.05 0.17 0.79 -0.75 4.76 4.91 1bgbB1 ASN 218 HB2 -0.02 0.09 0.03 -0.04 2.88 2.94 1bgbB1 ASN 218 HB3 -0.18 -0.10 0.11 -0.04 2.79 2.58 1bgbB1 ASN 218 HD21 0.23 -0.08 -0.04 -0.04 7.03 7.10 1bgbB1 ASN 218 HD22 0.23 0.28 0.03 -0.04 7.74 8.24 1bgbB1 TYR 219 H -0.12 0.20 -0.37 -0.55 8.29 7.45 1bgbB1 TYR 219 HA -0.85 -0.02 0.47 -0.75 4.56 3.40 1bgbB1 TYR 219 HB2 -0.75 0.07 0.07 -0.04 3.06 2.40 1bgbB1 TYR 219 HB3 -0.57 0.04 -0.01 -0.04 2.98 2.39 1bgbB1 TYR 219 HD2 -0.94 -0.04 -0.20 -0.04 7.15 5.93 1bgbB1 TYR 219 HE2 -0.11 0.03 -0.01 -0.04 6.85 6.71 1bgbB1 GLU 220 H -0.95 0.10 0.17 -0.55 8.60 7.37 1bgbB1 GLU 220 HA -0.19 0.17 0.74 -0.75 4.29 4.25 1bgbB1 GLU 220 HB2 -0.47 -0.02 -0.12 -0.04 2.09 1.44 1bgbB1 GLU 220 HB3 -0.24 -0.18 -0.06 -0.04 1.99 1.47 1bgbB1 GLU 220 HG2 -0.45 0.13 -0.05 -0.04 2.34 1.92 1bgbB1 GLU 220 HG3 -0.30 0.16 -0.09 -0.04 2.34 2.07 1bgbB1 ARG 221 H -0.03 0.11 0.10 -0.55 8.46 8.09 1bgbB1 ARG 221 HA 0.27 0.17 0.44 -0.75 4.34 4.47 1bgbB1 ARG 221 HB2 0.03 -0.06 0.13 -0.04 1.90 1.96 1bgbB1 ARG 221 HB3 0.08 -0.02 0.00 -0.04 1.80 1.82 1bgbB1 ARG 221 HG2 0.09 0.00 0.01 -0.04 1.67 1.73 1bgbB1 ARG 221 HG3 0.28 0.09 -0.05 -0.04 1.67 1.94 1bgbB1 ARG 221 HD2 0.03 -0.04 0.05 -0.04 3.22 3.23 1bgbB1 ARG 221 HD3 0.02 -0.03 0.01 -0.04 3.22 3.19 1bgbB1 THR 222 H -0.07 0.04 -0.06 -0.55 8.28 7.63 1bgbB1 THR 222 HA -0.00 0.28 0.87 -0.75 4.39 4.78 1bgbB1 THR 222 HB -0.02 -0.01 0.11 -0.04 4.32 4.36 1bgbB1 THR 222 HG23 -0.01 0.04 -0.07 -0.04 1.22 1.14 1bgbB1 SER 223 H -0.03 0.19 0.14 -0.55 8.46 8.22 1bgbB1 SER 223 HA -0.11 0.18 0.41 -0.75 4.49 4.21 1bgbB1 SER 223 HB2 -0.02 -0.02 0.14 -0.04 3.95 4.00 1bgbB1 SER 223 HB3 -0.04 0.06 0.02 -0.04 3.93 3.93 1bgbB1 GLN 224 H -0.05 0.11 -0.07 -0.55 8.47 7.91 1bgbB1 GLN 224 HA -0.05 0.12 0.34 -0.75 4.36 4.01 1bgbB1 LEU 225 H -0.10 0.06 -0.40 -0.55 8.37 7.39 1bgbB1 LEU 225 HA -0.09 0.14 0.53 -0.75 4.35 4.17 1bgbB1 LEU 225 HB2 -0.13 -0.04 0.01 -0.04 1.64 1.44 1bgbB1 LEU 225 HB3 -0.15 0.07 -0.03 -0.04 1.64 1.50 1bgbB1 LEU 225 HG -0.06 -0.07 -0.05 -0.04 1.64 1.42 1bgbB1 LEU 225 HD13 -0.06 -0.01 0.02 -0.04 0.93 0.84 1bgbB1 LEU 225 HD23 -0.06 0.03 0.01 -0.04 0.89 0.83 1bgbB1 ARG 226 H -0.19 0.24 -0.31 -0.55 8.46 7.65 1bgbB1 ARG 226 HA -0.43 0.08 0.67 -0.75 4.34 3.90 1bgbB1 ARG 226 HB2 -0.25 -0.02 0.12 -0.04 1.90 1.71 1bgbB1 ARG 226 HB3 -0.37 0.01 -0.05 -0.04 1.80 1.34 1bgbB1 ARG 226 HG2 -0.74 -0.17 0.10 -0.04 1.67 0.82 1bgbB1 ARG 226 HG3 -0.46 0.19 -0.16 -0.04 1.67 1.20 1bgbB1 ARG 226 HD2 -0.93 0.09 0.19 -0.04 3.22 2.53 1bgbB1 ARG 226 HD3 -1.93 0.18 0.05 -0.04 3.22 1.48 1bgbB1 ASN 227 H -0.12 0.26 -0.33 -0.55 8.53 7.80 1bgbB1 ASN 227 HA -0.07 -0.00 0.32 -0.75 4.76 4.26 1bgbB1 ASP 228 H -0.09 0.20 -0.52 -0.55 8.40 7.45 1bgbB1 ASP 228 HA -0.00 0.17 0.74 -0.75 4.63 4.79 1bgbB1 LYS 229 H -0.12 0.32 -0.78 -0.55 8.42 7.29 1bgbB1 LYS 229 HA -0.06 0.02 0.58 -0.75 4.32 4.09 1bgbB1 LYS 229 HB2 -0.28 0.10 -0.07 -0.04 1.87 1.58 1bgbB1 LYS 229 HB3 -0.58 -0.17 0.28 -0.04 1.79 1.29 1bgbB1 LYS 229 HG2 -1.06 0.03 0.03 -0.04 1.46 0.42 1bgbB1 LYS 229 HG3 -0.66 -0.10 0.04 -0.04 1.46 0.70 1bgbB1 LYS 229 HD2 -0.15 -0.04 0.02 -0.04 1.69 1.47 1bgbB1 LYS 229 HD3 -0.41 0.01 0.03 -0.04 1.68 1.28 1bgbB1 LYS 229 HE2 -0.69 0.09 0.04 -0.04 2.99 2.39 1bgbB1 LYS 229 HE3 -0.02 -0.07 -0.01 -0.04 2.99 2.85 1bgbB1 TYR 230 H -0.61 0.31 0.23 -0.55 8.29 7.67 1bgbB1 TYR 230 HA -0.10 0.04 0.55 -0.75 4.56 4.30 1bgbB1 TYR 230 HB2 -0.02 -0.17 -0.04 -0.04 3.06 2.79 1bgbB1 TYR 230 HB3 -0.08 0.20 -0.43 -0.04 2.98 2.63 1bgbB1 TYR 230 HD2 -0.71 -0.05 -0.29 -0.04 7.15 6.07 1bgbB1 TYR 230 HE2 -1.87 0.05 -0.10 -0.04 6.85 4.89 1bgbB1 ASN 231 H 0.06 0.01 0.17 -0.55 8.53 8.23 1bgbB1 ASN 231 HA -0.16 0.30 0.91 -0.75 4.76 5.06 1bgbB1 ASN 231 HB2 -0.08 0.04 -0.13 -0.04 2.88 2.66 1bgbB1 ASN 231 HB3 0.00 -0.04 0.02 -0.04 2.79 2.73 1bgbB1 ASN 231 HD21 0.07 -0.04 0.08 -0.04 7.03 7.10 1bgbB1 ASN 231 HD22 0.10 0.04 0.28 -0.04 7.74 8.11 1bgbB1 ASN 232 H 0.21 0.02 0.17 -0.55 8.53 8.39 1bgbB1 ASN 232 HA 0.19 0.30 0.57 -0.75 4.76 5.07 1bgbB1 ASN 232 HB2 0.04 -0.05 0.16 -0.04 2.88 2.99 1bgbB1 ASN 232 HB3 0.07 0.19 -0.14 -0.04 2.79 2.88 1bgbB1 ASN 232 HD21 0.05 0.04 -0.02 -0.04 7.03 7.06 1bgbB1 ASN 232 HD22 0.04 0.13 -0.09 -0.04 7.74 7.78 1bgbB1 ILE 233 H -0.03 0.21 0.13 -0.55 8.25 8.02 1bgbB1 ILE 233 HA 0.09 0.13 0.34 -0.75 4.18 3.98 1bgbB1 ILE 233 HB -0.35 0.04 0.08 -0.04 1.89 1.61 1bgbB1 ILE 233 HG12 -0.23 0.17 -0.03 -0.04 1.49 1.36 1bgbB1 ILE 233 HG13 0.01 -0.02 -0.07 -0.04 1.21 1.09 1bgbB1 ILE 233 HG23 -0.08 0.02 0.04 -0.04 0.93 0.86 1bgbB1 ILE 233 HD13 -0.11 -0.01 -0.02 -0.04 0.88 0.69 1bgbB1 SER 234 H 0.04 0.10 -0.09 -0.55 8.46 7.97 1bgbB1 SER 234 HA 0.05 0.12 0.39 -0.75 4.49 4.30 1bgbB1 SER 234 HB2 0.05 -0.08 0.09 -0.04 3.95 3.97 1bgbB1 SER 234 HB3 0.03 0.08 0.03 -0.04 3.93 4.03 1bgbB1 GLU 235 H 0.11 0.03 -0.19 -0.55 8.60 8.00 1bgbB1 GLU 235 HA 0.12 0.08 0.41 -0.75 4.29 4.14 1bgbB1 GLU 235 HB2 0.17 -0.15 0.22 -0.04 2.09 2.28 1bgbB1 GLU 235 HB3 0.19 0.14 0.17 -0.04 1.99 2.45 1bgbB1 GLU 235 HG2 0.09 0.14 0.08 -0.04 2.34 2.60 1bgbB1 GLU 235 HG3 0.08 -0.04 0.04 -0.04 2.34 2.37 1bgbB1 TYR 236 H 0.22 0.42 -0.16 -0.55 8.29 8.21 1bgbB1 TYR 236 HA -0.56 0.07 0.39 -0.75 4.56 3.71 1bgbB1 TYR 236 HB2 -0.62 0.04 -0.01 -0.04 3.06 2.43 1bgbB1 TYR 236 HB3 0.03 0.11 0.09 -0.04 2.98 3.17 1bgbB1 TYR 236 HD2 -0.61 0.03 -0.10 -0.04 7.15 6.44 1bgbB1 TYR 236 HE2 0.13 0.02 -0.14 -0.04 6.85 6.82 1bgbB1 ARG 237 H 0.13 0.50 -0.12 -0.55 8.46 8.42 1bgbB1 ARG 237 HA -0.17 0.04 0.65 -0.75 4.34 4.10 1bgbB1 ARG 237 HB2 0.06 0.17 0.23 -0.04 1.90 2.31 1bgbB1 ARG 237 HB3 0.03 -0.03 0.08 -0.04 1.80 1.83 1bgbB1 ARG 237 HG2 0.13 -0.05 0.06 -0.04 1.67 1.77 1bgbB1 ARG 237 HG3 0.27 0.13 0.09 -0.04 1.67 2.12 1bgbB1 ARG 237 HD2 0.08 -0.02 -0.05 -0.04 3.22 3.19 1bgbB1 ARG 237 HD3 0.07 -0.01 0.01 -0.04 3.22 3.25 1bgbB1 ASN 238 H 0.07 0.45 -0.08 -0.55 8.53 8.43 1bgbB1 ASN 238 HA 0.10 0.04 0.39 -0.75 4.76 4.53 1bgbB1 ASN 238 HB2 0.06 0.03 0.10 -0.04 2.88 3.03 1bgbB1 ASN 238 HB3 0.12 0.10 0.10 -0.04 2.79 3.07 1bgbB1 ASN 238 HD21 0.02 0.01 0.00 -0.04 7.03 7.02 1bgbB1 ASN 238 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 1bgbB1 TRP 239 H 0.21 0.47 -0.22 -0.55 7.97 7.88 1bgbB1 TRP 239 HA -0.01 -0.06 0.43 -0.75 4.62 4.22 1bgbB1 TRP 239 HB2 0.05 0.18 0.06 -0.04 3.23 3.47 1bgbB1 TRP 239 HB3 -0.19 0.14 0.15 -0.04 3.23 3.28 1bgbB1 TRP 239 HD1 0.05 -0.03 -0.04 -0.04 7.22 7.16 1bgbB1 TRP 239 HE1 0.03 0.05 -0.30 -0.04 10.20 9.94 1bgbB1 TRP 239 HE3 -0.40 0.14 -0.07 -0.04 7.59 7.23 1bgbB1 TRP 239 HZ2 0.04 0.11 -0.06 -0.04 7.44 7.49 1bgbB1 TRP 239 HZ3 0.05 0.02 -0.08 -0.04 7.13 7.08 1bgbB1 TRP 239 HH2 0.07 0.05 -0.03 -0.04 7.19 7.24 1bgbB1 ILE 240 H -0.11 0.42 -0.31 -0.55 8.25 7.70 1bgbB1 ILE 240 HA -0.52 0.02 0.49 -0.75 4.18 3.41 1bgbB1 ILE 240 HB -0.18 0.13 0.22 -0.04 1.89 2.02 1bgbB1 ILE 240 HG12 -0.66 0.44 0.19 -0.04 1.49 1.42 1bgbB1 ILE 240 HG13 -0.43 -0.07 0.04 -0.04 1.21 0.71 1bgbB1 ILE 240 HG23 -0.14 -0.01 -0.11 -0.04 0.93 0.64 1bgbB1 ILE 240 HD13 -0.22 -0.02 -0.02 -0.04 0.88 0.58 1bgbB1 TYR 241 H 0.02 0.52 -0.04 -0.55 8.29 8.24 1bgbB1 TYR 241 HA -0.11 0.04 0.37 -0.75 4.56 4.11 1bgbB1 TYR 241 HB2 -0.06 -0.02 0.11 -0.04 3.06 3.05 1bgbB1 TYR 241 HB3 -0.06 0.08 0.18 -0.04 2.98 3.13 1bgbB1 TYR 241 HD2 -0.04 0.04 0.01 -0.04 7.15 7.12 1bgbB1 TYR 241 HE2 -0.03 -0.02 -0.03 -0.04 6.85 6.73 1bgbB1 ARG 242 H -0.12 0.37 -0.38 -0.55 8.46 7.78 1bgbB1 ARG 242 HA -0.46 0.05 0.35 -0.75 4.34 3.53 1bgbB1 ARG 242 HB2 -0.18 0.04 0.13 -0.04 1.90 1.85 1bgbB1 ARG 242 HB3 -0.16 -0.23 0.04 -0.04 1.80 1.42 1bgbB1 ARG 242 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 1bgbB1 ARG 242 HG3 0.11 0.29 0.07 -0.04 1.67 2.10 1bgbB1 ARG 242 HD2 0.05 -0.30 0.00 -0.04 3.22 2.93 1bgbB1 ARG 242 HD3 0.07 0.02 -0.02 -0.04 3.22 3.25 1bgbB1 GLY 243 H -0.37 0.50 -0.74 -0.55 8.43 7.28 1bgbB1 GLY 243 HA2 -0.30 0.07 0.30 -0.51 4.01 3.57 1bgbB1 GLY 243 HA3 -0.27 0.08 0.66 -0.51 4.01 3.98 1bgbB1 ARG 244 H -0.77 0.48 0.24 -0.55 8.46 7.85 1bgbB1 ARG 244 HA -2.76 0.01 0.17 -0.75 4.34 1.01 1bgbB1 ARG 244 HB2 -0.48 0.12 -0.09 -0.04 1.90 1.41 1bgbB1 ARG 244 HB3 -0.93 -0.00 0.12 -0.04 1.80 0.94 1bgbB1 ARG 244 HG2 -1.14 -0.01 -0.03 -0.04 1.67 0.45 1bgbB1 ARG 244 HG3 -0.64 -0.01 -0.03 -0.04 1.67 0.95 1bgbB1 ARG 244 HD2 -0.21 -0.02 -0.03 -0.04 3.22 2.92 1bgbB1 ARG 244 HD3 -0.22 0.02 -0.07 -0.04 3.22 2.91 1bgbB1 LYS 245 H -0.60 0.13 -0.29 -0.55 8.42 7.11 1bgbB1 LYS 245 HA 0.26 0.08 0.25 -0.75 4.32 4.16