============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 6 1.040 6.769 -25.870 15.726 -99.200 -91.000 TRP6 6 1.020 6.519 -26.726 13.540 -99.200 -91.000 TYR 10 0.840 -9.615 -27.669 15.305 -99.200 -91.000 TRP 17 1.040 -4.961 -9.664 12.788 -99.200 -91.000 TRP6 17 1.020 -6.061 -9.637 14.879 -99.200 -91.000 TYR 25 0.840 8.681 -6.649 15.433 -99.200 -91.000 TRP 34 1.040 -3.937 -13.302 -0.162 -99.200 -91.000 TRP6 34 1.020 -4.702 -13.159 2.069 -99.200 -91.000 PHE 50 1.000 5.096 -27.685 -3.668 -99.200 -91.000 HIS 67 0.900 -4.467 -24.154 10.280 -99.200 -91.000 TYR 78 0.840 10.474 -30.370 11.814 -99.200 -91.000 TYR 87 0.840 -3.235 -24.121 20.025 -99.200 -91.000 PHE 116 1.000 -18.926 -26.910 8.142 -99.200 -91.000 PHE 120 1.000 -16.809 -27.123 15.081 -99.200 -91.000 TRP 128 1.040 -15.887 -32.881 10.397 -99.200 -91.000 TRP6 128 1.020 -17.011 -32.162 8.453 -99.200 -91.000 TRP 136 1.040 -10.871 -25.908 19.918 -99.200 -91.000 TRP6 136 1.020 -11.928 -25.478 21.992 -99.200 -91.000 TRP 143 1.040 -0.300 -27.648 18.195 -99.200 -91.000 TRP6 143 1.020 1.934 -27.421 17.495 -99.200 -91.000 PHE 151 1.000 6.933 -29.425 19.510 -99.200 -91.000 TYR 161 0.840 -9.953 -13.702 16.060 -99.200 -91.000 PHE 172 1.000 2.785 -8.623 16.281 -99.200 -91.000 PHE 178 1.000 6.453 -17.781 23.151 -99.200 -91.000 PHE 222 1.000 -8.063 -16.371 5.371 -99.200 -91.000 TYR 228 0.840 -16.613 -13.825 22.326 -99.200 -91.000 PHE 234 1.000 -26.976 -19.691 11.590 -99.200 -91.000 TYR 243 0.840 -20.924 -24.942 20.412 -99.200 -91.000 HIS 248 0.900 -24.001 -25.759 28.992 -99.200 -91.000 PHE 253 1.000 -16.036 -28.260 21.771 -99.200 -91.000 TYR 256 0.840 -8.183 -28.294 26.597 -99.200 -91.000 TYR 260 0.840 -7.533 -21.615 26.202 -99.200 -91.000 TYR 262 0.840 -12.897 -19.315 23.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mgbB1 MET 1 HA -0.03 -0.19 0.22 -0.75 4.52 3.78 3mgbB1 MET 1 HB2 -0.04 -0.12 0.06 -0.04 2.15 2.01 3mgbB1 MET 1 HB3 -0.06 0.08 0.06 -0.04 2.03 2.06 3mgbB1 MET 1 HG2 -0.04 0.35 -0.21 -0.04 2.63 2.69 3mgbB1 MET 1 HG3 -0.03 -0.13 0.02 -0.04 2.56 2.39 3mgbB1 MET 1 HE3 -0.04 -0.04 0.03 -0.04 2.10 2.01 3mgbB1 ASN 2 H -0.02 -0.02 0.04 -0.55 8.53 7.98 3mgbB1 ASN 2 HA -0.04 0.02 0.33 -0.75 4.76 4.32 3mgbB1 ASN 2 HB2 -0.01 -0.05 0.02 -0.04 2.88 2.80 3mgbB1 ASN 2 HB3 -0.02 0.16 -0.06 -0.04 2.79 2.83 3mgbB1 ASN 2 HD21 -0.01 0.01 -0.09 -0.04 7.03 6.90 3mgbB1 ASN 2 HD22 -0.01 0.06 0.02 -0.04 7.74 7.77 3mgbB1 GLY 3 H -0.05 0.16 -0.09 -0.55 8.43 7.90 3mgbB1 GLY 3 HA2 -0.04 0.00 0.36 -0.51 4.01 3.83 3mgbB1 GLY 3 HA3 -0.04 0.28 0.86 -0.51 4.01 4.60 3mgbB1 ILE 4 H -0.11 0.65 0.38 -0.55 8.25 8.62 3mgbB1 ILE 4 HA -0.33 0.14 0.68 -0.75 4.18 3.91 3mgbB1 ILE 4 HB -0.38 -0.01 0.10 -0.04 1.89 1.56 3mgbB1 ILE 4 HG12 -0.31 -0.03 0.02 -0.04 1.49 1.13 3mgbB1 ILE 4 HG13 -0.13 0.10 0.06 -0.04 1.21 1.20 3mgbB1 ILE 4 HG23 -1.63 -0.03 -0.17 -0.04 0.93 -0.94 3mgbB1 ILE 4 HD13 -0.52 0.00 -0.10 -0.04 0.88 0.23 3mgbB1 ARG 5 H -0.34 0.93 0.47 -0.55 8.46 8.97 3mgbB1 ARG 5 HA -0.15 0.21 0.98 -0.75 4.34 4.62 3mgbB1 ARG 5 HB2 -0.15 -0.04 0.08 -0.04 1.90 1.75 3mgbB1 ARG 5 HB3 -0.08 -0.08 -0.05 -0.04 1.80 1.55 3mgbB1 ARG 5 HG2 -0.10 -0.03 -0.03 -0.04 1.67 1.47 3mgbB1 ARG 5 HG3 -0.14 0.00 0.02 -0.04 1.67 1.52 3mgbB1 ARG 5 HD2 -0.14 0.05 -0.29 -0.04 3.22 2.79 3mgbB1 ARG 5 HD3 -0.12 -0.16 -0.10 -0.04 3.22 2.81 3mgbB1 TRP 6 H 0.04 0.71 0.30 -0.55 7.97 8.48 3mgbB1 TRP 6 HA -0.10 0.21 0.77 -0.75 4.62 4.74 3mgbB1 TRP 6 HB2 -0.09 -0.03 0.27 -0.04 3.23 3.34 3mgbB1 TRP 6 HB3 -0.28 -0.07 0.03 -0.04 3.23 2.87 3mgbB1 TRP 6 HD1 -0.30 0.11 -0.02 -0.04 7.22 6.97 3mgbB1 TRP 6 HE1 -0.29 0.09 -0.06 -0.04 10.20 9.90 3mgbB1 TRP 6 HE3 -0.04 0.08 -0.15 -0.04 7.59 7.44 3mgbB1 TRP 6 HZ2 -0.25 0.05 -0.06 -0.04 7.44 7.13 3mgbB1 TRP 6 HZ3 -0.03 -0.12 -0.18 -0.04 7.13 6.77 3mgbB1 TRP 6 HH2 -0.35 -0.03 -0.10 -0.04 7.19 6.67 3mgbB1 ILE 7 H 0.06 0.67 0.28 -0.55 8.25 8.71 3mgbB1 ILE 7 HA -0.01 0.23 0.92 -0.75 4.18 4.57 3mgbB1 ILE 7 HB -0.01 -0.12 0.16 -0.04 1.89 1.88 3mgbB1 ILE 7 HG12 -0.02 0.04 -0.15 -0.04 1.49 1.32 3mgbB1 ILE 7 HG13 0.00 -0.03 -0.10 -0.04 1.21 1.04 3mgbB1 ILE 7 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 3mgbB1 ILE 7 HD13 0.02 0.04 -0.22 -0.04 0.88 0.68 3mgbB1 ALA 8 H -0.20 0.81 0.20 -0.55 8.40 8.66 3mgbB1 ALA 8 HA -0.32 0.26 0.87 -0.75 4.34 4.40 3mgbB1 ALA 8 HB3 -1.45 0.00 -0.01 -0.04 1.41 -0.09 3mgbB1 SER 9 H -0.07 0.51 0.39 -0.55 8.46 8.73 3mgbB1 SER 9 HA -0.49 0.09 0.51 -0.75 4.49 3.84 3mgbB1 SER 9 HB2 -0.10 0.04 0.13 -0.04 3.95 3.99 3mgbB1 SER 9 HB3 -0.20 0.06 -0.01 -0.04 3.93 3.73 3mgbB1 TYR 10 H 0.19 0.13 0.18 -0.55 8.29 8.23 3mgbB1 TYR 10 HA 0.14 0.22 0.71 -0.75 4.56 4.88 3mgbB1 TYR 10 HB2 0.35 -0.03 0.17 -0.04 3.06 3.51 3mgbB1 TYR 10 HB3 0.20 -0.02 -0.00 -0.04 2.98 3.12 3mgbB1 TYR 10 HD2 0.20 0.06 0.01 -0.04 7.15 7.38 3mgbB1 TYR 10 HE2 0.12 0.11 -0.16 -0.04 6.85 6.87 3mgbB1 PRO 11 HA -0.61 -0.04 0.33 -0.51 4.44 3.62 3mgbB1 PRO 11 HB2 -0.26 0.02 0.00 -0.04 2.28 2.00 3mgbB1 PRO 11 HB3 -0.36 0.02 0.07 -0.04 2.02 1.72 3mgbB1 PRO 11 HG2 -0.46 0.08 0.06 -0.04 2.03 1.67 3mgbB1 PRO 11 HG3 -0.59 0.04 0.08 -0.04 2.03 1.52 3mgbB1 PRO 11 HD2 -1.36 0.04 0.18 -0.04 3.68 2.50 3mgbB1 PRO 11 HD3 -0.51 0.26 0.26 -0.04 3.65 3.62 3mgbB1 LYS 12 H -0.10 0.09 0.16 -0.55 8.42 8.02 3mgbB1 LYS 12 HA -0.11 -0.03 0.33 -0.75 4.32 3.75 3mgbB1 LYS 12 HB2 -0.09 0.15 0.12 -0.04 1.87 2.01 3mgbB1 LYS 12 HB3 -0.16 -0.04 0.17 -0.04 1.79 1.72 3mgbB1 LYS 12 HG2 -0.09 0.02 -0.40 -0.04 1.46 0.96 3mgbB1 LYS 12 HG3 -0.09 0.01 -0.17 -0.04 1.46 1.17 3mgbB1 LYS 12 HD2 -0.09 -0.12 0.04 -0.04 1.69 1.48 3mgbB1 LYS 12 HD3 -0.08 0.09 -0.07 -0.04 1.68 1.57 3mgbB1 LYS 12 HE2 -0.18 0.10 -0.15 -0.04 2.99 2.71 3mgbB1 LYS 12 HE3 -0.26 -0.07 -0.00 -0.04 2.99 2.62 3mgbB1 ALA 13 H -0.01 0.16 -0.15 -0.55 8.40 7.85 3mgbB1 ALA 13 HA -0.18 0.17 0.69 -0.75 4.34 4.26 3mgbB1 ALA 13 HB3 0.01 0.02 -0.12 -0.04 1.41 1.28 3mgbB1 GLY 14 H -0.04 0.01 -0.26 -0.55 8.43 7.60 3mgbB1 GLY 14 HA2 0.22 0.00 0.22 -0.51 4.01 3.94 3mgbB1 GLY 14 HA3 0.43 0.23 0.55 -0.51 4.01 4.71 3mgbB1 ASN 15 H 0.15 -0.02 -0.07 -0.55 8.53 8.05 3mgbB1 ASN 15 HA 0.11 0.19 0.27 -0.75 4.76 4.57 3mgbB1 ASN 15 HB2 0.14 0.03 -0.05 -0.04 2.88 2.96 3mgbB1 ASN 15 HB3 0.19 -0.08 0.03 -0.04 2.79 2.89 3mgbB1 ASN 15 HD21 -0.06 0.35 -0.04 -0.04 7.03 7.24 3mgbB1 ASN 15 HD22 -0.00 -0.04 -0.22 -0.04 7.74 7.44 3mgbB1 THR 16 H 0.29 0.02 -0.10 -0.55 8.28 7.94 3mgbB1 THR 16 HA 0.17 0.16 0.35 -0.75 4.39 4.31 3mgbB1 THR 16 HB 0.53 -0.04 -0.02 -0.04 4.32 4.75 3mgbB1 THR 16 HG23 0.19 0.03 -0.07 -0.04 1.22 1.33 3mgbB1 TRP 17 H 0.47 -0.03 -0.37 -0.55 7.97 7.50 3mgbB1 TRP 17 HA 0.10 0.11 0.41 -0.75 4.62 4.49 3mgbB1 TRP 17 HB2 0.17 -0.09 0.03 -0.04 3.23 3.29 3mgbB1 TRP 17 HB3 0.15 0.18 0.07 -0.04 3.23 3.59 3mgbB1 TRP 17 HD1 0.01 0.01 0.07 -0.04 7.22 7.26 3mgbB1 TRP 17 HE1 -0.05 0.10 -0.11 -0.04 10.20 10.10 3mgbB1 TRP 17 HE3 0.24 -0.03 -0.00 -0.04 7.59 7.75 3mgbB1 TRP 17 HZ2 -0.06 0.00 -0.08 -0.04 7.44 7.26 3mgbB1 TRP 17 HZ3 -0.38 0.03 -0.06 -0.04 7.13 6.67 3mgbB1 TRP 17 HH2 -0.13 0.09 -0.50 -0.04 7.19 6.61 3mgbB1 VAL 18 H 0.14 0.42 -0.15 -0.55 8.24 8.11 3mgbB1 VAL 18 HA -0.35 0.01 0.36 -0.75 4.13 3.40 3mgbB1 VAL 18 HB 0.02 0.09 0.06 -0.04 2.12 2.24 3mgbB1 VAL 18 HG13 0.04 0.01 -0.16 -0.04 0.97 0.81 3mgbB1 VAL 18 HG23 -0.12 0.02 -0.03 -0.04 0.95 0.78 3mgbB1 ARG 19 H 0.09 0.44 -0.28 -0.55 8.46 8.15 3mgbB1 ARG 19 HA 0.05 0.06 0.38 -0.75 4.34 4.08 3mgbB1 ARG 19 HB2 0.10 -0.01 0.09 -0.04 1.90 2.04 3mgbB1 ARG 19 HB3 0.06 0.04 -0.04 -0.04 1.80 1.82 3mgbB1 ARG 19 HG2 0.03 0.02 -0.06 -0.04 1.67 1.62 3mgbB1 ARG 19 HG3 0.05 0.16 -0.01 -0.04 1.67 1.84 3mgbB1 ARG 19 HD2 0.00 -0.04 -0.09 -0.04 3.22 3.06 3mgbB1 ARG 19 HD3 0.04 -0.12 -0.17 -0.04 3.22 2.93 3mgbB1 CYS 20 H 0.12 0.53 -0.20 -0.55 8.50 8.40 3mgbB1 CYS 20 HA 0.07 -0.00 0.47 -0.75 4.58 4.36 3mgbB1 CYS 20 HB2 0.17 -0.04 0.08 -0.04 2.97 3.14 3mgbB1 CYS 20 HB3 0.18 0.12 0.20 -0.04 2.97 3.44 3mgbB1 MET 21 H -0.13 0.53 -0.02 -0.55 8.47 8.31 3mgbB1 MET 21 HA -0.23 0.10 0.35 -0.75 4.52 3.99 3mgbB1 MET 21 HB2 -0.74 0.08 0.08 -0.04 2.15 1.54 3mgbB1 MET 21 HB3 -1.82 -0.07 -0.11 -0.04 2.03 -0.01 3mgbB1 MET 21 HG2 -0.36 0.09 -0.06 -0.04 2.63 2.25 3mgbB1 MET 21 HG3 -0.45 0.11 0.01 -0.04 2.56 2.19 3mgbB1 MET 21 HE3 -1.21 -0.01 -0.14 -0.04 2.10 0.70 3mgbB1 LEU 22 H 0.00 0.57 -0.31 -0.55 8.37 8.09 3mgbB1 LEU 22 HA 0.39 -0.02 0.42 -0.75 4.35 4.38 3mgbB1 LEU 22 HB2 0.09 0.07 0.12 -0.04 1.64 1.88 3mgbB1 LEU 22 HB3 0.11 0.02 -0.03 -0.04 1.64 1.70 3mgbB1 LEU 22 HG 0.26 0.08 -0.02 -0.04 1.64 1.92 3mgbB1 LEU 22 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.79 3mgbB1 LEU 22 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.89 3mgbB1 ALA 23 H 0.06 0.56 -0.12 -0.55 8.40 8.35 3mgbB1 ALA 23 HA 0.06 0.03 0.43 -0.75 4.34 4.10 3mgbB1 ALA 23 HB3 0.04 0.03 0.15 -0.04 1.41 1.60 3mgbB1 ALA 24 H 0.04 0.65 -0.06 -0.55 8.40 8.48 3mgbB1 ALA 24 HA 0.02 0.25 0.40 -0.75 4.34 4.25 3mgbB1 ALA 24 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 3mgbB1 TYR 25 H 0.23 0.56 -0.25 -0.55 8.29 8.28 3mgbB1 TYR 25 HA 0.08 -0.03 0.39 -0.75 4.56 4.25 3mgbB1 TYR 25 HB2 0.36 -0.06 0.07 -0.04 3.06 3.39 3mgbB1 TYR 25 HB3 0.21 0.11 0.15 -0.04 2.98 3.40 3mgbB1 TYR 25 HD2 0.08 0.06 -0.19 -0.04 7.15 7.06 3mgbB1 TYR 25 HE2 -0.01 -0.03 -0.13 -0.04 6.85 6.64 3mgbB1 ILE 26 H 0.17 0.71 0.02 -0.55 8.25 8.60 3mgbB1 ILE 26 HA -0.06 0.03 0.37 -0.75 4.18 3.76 3mgbB1 ILE 26 HB 0.05 0.05 0.17 -0.04 1.89 2.13 3mgbB1 ILE 26 HG12 0.11 -0.00 0.05 -0.04 1.49 1.61 3mgbB1 ILE 26 HG13 0.22 -0.01 0.10 -0.04 1.21 1.48 3mgbB1 ILE 26 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 3mgbB1 ILE 26 HD13 0.06 -0.02 -0.03 -0.04 0.88 0.84 3mgbB1 THR 27 H 0.00 0.55 -0.14 -0.55 8.28 8.15 3mgbB1 THR 27 HA -0.03 0.11 0.64 -0.75 4.39 4.35 3mgbB1 THR 27 HB -0.02 -0.10 0.04 -0.04 4.32 4.20 3mgbB1 THR 27 HG23 -0.00 0.01 0.01 -0.04 1.22 1.20 3mgbB1 GLY 28 H -0.05 0.45 -0.25 -0.55 8.43 8.03 3mgbB1 GLY 28 HA2 -0.05 0.01 0.31 -0.51 4.01 3.78 3mgbB1 GLY 28 HA3 -0.06 -0.01 0.51 -0.51 4.01 3.94 3mgbB1 LYS 29 H -0.01 0.21 -0.23 -0.55 8.42 7.84 3mgbB1 LYS 29 HA -0.01 0.09 0.80 -0.75 4.32 4.45 3mgbB1 LYS 29 HB2 -0.01 -0.02 -0.09 -0.04 1.87 1.71 3mgbB1 LYS 29 HB3 -0.01 -0.02 -0.10 -0.04 1.79 1.62 3mgbB1 LYS 29 HG2 -0.02 0.08 -0.21 -0.04 1.46 1.28 3mgbB1 LYS 29 HG3 -0.02 0.20 -0.33 -0.04 1.46 1.26 3mgbB1 LYS 29 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.53 3mgbB1 LYS 29 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 3mgbB1 LYS 29 HE2 -0.01 0.07 -0.05 -0.04 2.99 2.96 3mgbB1 LYS 29 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.84 3mgbB1 ALA 30 H -0.01 0.09 0.03 -0.55 8.40 7.97 3mgbB1 ALA 30 HA -0.00 0.11 0.44 -0.75 4.34 4.12 3mgbB1 ALA 30 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 3mgbB1 PRO 31 HA -0.03 -0.04 0.46 -0.51 4.44 4.33 3mgbB1 PRO 31 HB2 -0.05 -0.01 -0.04 -0.04 2.28 2.15 3mgbB1 PRO 31 HB3 -0.02 -0.07 -0.07 -0.04 2.02 1.83 3mgbB1 PRO 31 HG2 0.01 0.05 0.03 -0.04 2.03 2.08 3mgbB1 PRO 31 HG3 0.01 0.09 -0.06 -0.04 2.03 2.03 3mgbB1 PRO 31 HD2 -0.01 0.11 0.14 -0.04 3.68 3.88 3mgbB1 PRO 31 HD3 0.00 0.29 0.28 -0.04 3.65 4.18 3mgbB1 GLN 32 H -0.05 0.00 0.20 -0.55 8.47 8.08 3mgbB1 GLN 32 HA -0.09 0.21 0.79 -0.75 4.36 4.52 3mgbB1 GLN 32 HB2 -0.05 -0.05 0.07 -0.04 2.15 2.07 3mgbB1 GLN 32 HB3 -0.06 -0.02 0.02 -0.04 2.02 1.92 3mgbB1 GLN 32 HG2 -0.04 0.21 -0.06 -0.04 2.40 2.47 3mgbB1 GLN 32 HG3 -0.03 -0.04 -0.02 -0.04 2.39 2.26 3mgbB1 GLN 32 HE21 -0.03 -0.09 -0.13 -0.04 6.97 6.68 3mgbB1 GLN 32 HE22 -0.03 0.35 -0.39 -0.04 7.69 7.57 3mgbB1 VAL 33 H -0.08 0.03 0.18 -0.55 8.24 7.81 3mgbB1 VAL 33 HA -0.28 0.34 0.79 -0.75 4.13 4.23 3mgbB1 VAL 33 HB -0.02 0.08 0.19 -0.04 2.12 2.32 3mgbB1 VAL 33 HG13 -0.06 0.02 -0.23 -0.04 0.97 0.65 3mgbB1 VAL 33 HG23 -0.01 -0.06 -0.01 -0.04 0.95 0.83 3mgbB1 TRP 34 H -0.15 0.25 0.04 -0.55 7.97 7.57 3mgbB1 TRP 34 HA -0.03 0.04 0.23 -0.75 4.62 4.09 3mgbB1 TRP 34 HB2 -0.03 0.10 -0.08 -0.04 3.23 3.17 3mgbB1 TRP 34 HB3 -0.06 0.03 -0.14 -0.04 3.23 3.03 3mgbB1 TRP 34 HD1 -0.03 0.19 -0.46 -0.04 7.22 6.87 3mgbB1 TRP 34 HE1 -0.03 0.07 -0.04 -0.04 10.20 10.17 3mgbB1 TRP 34 HE3 -0.09 -0.01 -0.08 -0.04 7.59 7.38 3mgbB1 TRP 34 HZ2 0.01 -0.05 -0.01 -0.04 7.44 7.34 3mgbB1 TRP 34 HZ3 -0.10 -0.02 -0.11 -0.04 7.13 6.86 3mgbB1 TRP 34 HH2 0.05 -0.06 -0.10 -0.04 7.19 7.03 3mgbB1 ASN 35 H 0.13 0.41 -0.20 -0.55 8.53 8.33 3mgbB1 ASN 35 HA 0.09 0.04 0.35 -0.75 4.76 4.48 3mgbB1 ASN 35 HB2 0.06 0.05 -0.02 -0.04 2.88 2.93 3mgbB1 ASN 35 HB3 0.04 -0.02 0.01 -0.04 2.79 2.78 3mgbB1 ASN 35 HD21 0.01 0.03 -0.13 -0.04 7.03 6.91 3mgbB1 ASN 35 HD22 0.02 -0.03 -0.23 -0.04 7.74 7.45 3mgbB1 ASP 36 H 0.03 0.37 -0.23 -0.55 8.40 8.02 3mgbB1 ASP 36 HA 0.01 0.12 0.51 -0.75 4.63 4.51 3mgbB1 ASP 36 HB2 -0.01 0.05 0.12 -0.04 2.71 2.83 3mgbB1 ASP 36 HB3 -0.00 0.11 0.04 -0.04 2.70 2.81 3mgbB1 ILE 37 H 0.08 0.24 -0.21 -0.55 8.25 7.82 3mgbB1 ILE 37 HA 0.06 0.13 0.56 -0.75 4.18 4.18 3mgbB1 ILE 37 HB 0.20 0.11 0.14 -0.04 1.89 2.30 3mgbB1 ILE 37 HG12 0.08 0.03 -0.03 -0.04 1.49 1.53 3mgbB1 ILE 37 HG13 0.05 -0.04 -0.07 -0.04 1.21 1.12 3mgbB1 ILE 37 HG23 0.12 0.00 -0.28 -0.04 0.93 0.73 3mgbB1 ILE 37 HD13 0.19 -0.01 -0.10 -0.04 0.88 0.92 3mgbB1 ASP 38 H 0.10 0.50 0.06 -0.55 8.40 8.50 3mgbB1 ASP 38 HA 0.03 0.13 0.40 -0.75 4.63 4.43 3mgbB1 ASP 38 HB2 0.05 -0.01 0.07 -0.04 2.71 2.78 3mgbB1 ASP 38 HB3 0.02 -0.01 0.05 -0.04 2.70 2.72 3mgbB1 ALA 39 H 0.03 0.31 -0.52 -0.55 8.40 7.68 3mgbB1 ALA 39 HA 0.00 -0.01 0.42 -0.75 4.34 4.00 3mgbB1 ALA 39 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 3mgbB1 GLU 40 H 0.02 0.38 -0.43 -0.55 8.60 8.02 3mgbB1 GLU 40 HA -0.00 0.17 0.68 -0.75 4.29 4.38 3mgbB1 GLU 40 HB2 0.03 0.09 0.10 -0.04 2.09 2.27 3mgbB1 GLU 40 HB3 0.02 -0.04 0.06 -0.04 1.99 1.99 3mgbB1 GLU 40 HG2 0.02 0.12 -0.01 -0.04 2.34 2.43 3mgbB1 GLU 40 HG3 0.02 -0.02 0.09 -0.04 2.34 2.39 3mgbB1 SER 41 H 0.00 0.27 -0.12 -0.55 8.46 8.07 3mgbB1 SER 41 HA -0.04 0.16 0.67 -0.75 4.49 4.53 3mgbB1 SER 41 HB2 -0.03 -0.05 -0.12 -0.04 3.95 3.71 3mgbB1 SER 41 HB3 -0.01 0.08 -0.17 -0.04 3.93 3.80 3mgbB1 LEU 42 H -0.07 0.67 0.34 -0.55 8.37 8.76 3mgbB1 LEU 42 HA -0.02 0.12 0.46 -0.75 4.35 4.15 3mgbB1 LEU 42 HB2 -0.09 -0.01 0.11 -0.04 1.64 1.61 3mgbB1 LEU 42 HB3 -0.03 -0.07 0.03 -0.04 1.64 1.52 3mgbB1 LEU 42 HG -0.07 0.10 0.05 -0.04 1.64 1.68 3mgbB1 LEU 42 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.76 3mgbB1 LEU 42 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 3mgbB1 THR 43 H 0.01 0.21 0.18 -0.55 8.28 8.12 3mgbB1 THR 43 HA 0.01 0.23 1.01 -0.75 4.39 4.88 3mgbB1 THR 43 HB 0.01 -0.03 0.17 -0.04 4.32 4.44 3mgbB1 THR 43 HG23 -0.01 -0.08 -0.06 -0.04 1.22 1.02 3mgbB1 LEU 44 H 0.10 0.86 0.27 -0.55 8.37 9.05 3mgbB1 LEU 44 HA 0.12 0.10 0.28 -0.75 4.35 4.10 3mgbB1 LEU 44 HB2 0.35 0.13 0.07 -0.04 1.64 2.16 3mgbB1 LEU 44 HB3 0.17 -0.14 0.22 -0.04 1.64 1.85 3mgbB1 LEU 44 HG 0.16 -0.06 -0.17 -0.04 1.64 1.53 3mgbB1 LEU 44 HD13 0.22 0.02 0.02 -0.04 0.93 1.15 3mgbB1 LEU 44 HD23 0.22 0.00 -0.09 -0.04 0.89 0.98 3mgbB1 GLU 45 H 0.06 0.09 -0.05 -0.55 8.60 8.16 3mgbB1 GLU 45 HA 0.07 0.09 0.29 -0.75 4.29 3.99 3mgbB1 GLU 45 HB2 0.04 -0.02 0.06 -0.04 2.09 2.13 3mgbB1 GLU 45 HB3 0.04 0.08 0.02 -0.04 1.99 2.08 3mgbB1 GLU 45 HG2 0.07 0.07 0.02 -0.04 2.34 2.45 3mgbB1 GLU 45 HG3 0.07 0.04 0.03 -0.04 2.34 2.44 3mgbB1 ALA 46 H 0.05 0.06 -0.29 -0.55 8.40 7.67 3mgbB1 ALA 46 HA 0.06 0.07 0.49 -0.75 4.34 4.20 3mgbB1 ALA 46 HB3 0.08 0.03 0.08 -0.04 1.41 1.55 3mgbB1 MET 47 H 0.10 0.46 -0.13 -0.55 8.47 8.36 3mgbB1 MET 47 HA 0.22 0.01 0.33 -0.75 4.52 4.33 3mgbB1 MET 47 HB2 0.10 0.16 0.08 -0.04 2.15 2.45 3mgbB1 MET 47 HB3 0.10 -0.05 -0.35 -0.04 2.03 1.70 3mgbB1 MET 47 HG2 0.04 -0.02 -0.07 -0.04 2.63 2.54 3mgbB1 MET 47 HG3 0.06 0.08 0.03 -0.04 2.56 2.68 3mgbB1 MET 47 HE3 0.01 -0.00 -0.26 -0.04 2.10 1.80 3mgbB1 LEU 48 H 0.11 0.45 -0.07 -0.55 8.37 8.32 3mgbB1 LEU 48 HA 0.10 0.17 0.40 -0.75 4.35 4.26 3mgbB1 LEU 48 HB2 0.06 0.04 0.11 -0.04 1.64 1.81 3mgbB1 LEU 48 HB3 0.06 -0.05 0.03 -0.04 1.64 1.64 3mgbB1 LEU 48 HG 0.12 0.24 0.07 -0.04 1.64 2.03 3mgbB1 LEU 48 HD13 0.10 -0.06 -0.07 -0.04 0.93 0.86 3mgbB1 LEU 48 HD23 0.12 0.05 0.01 -0.04 0.89 1.03 3mgbB1 ARG 49 H 0.04 0.38 -0.34 -0.55 8.46 7.99 3mgbB1 ARG 49 HA -0.09 -0.02 0.46 -0.75 4.34 3.94 3mgbB1 ARG 49 HB2 -0.09 0.03 0.18 -0.04 1.90 1.98 3mgbB1 ARG 49 HB3 -0.29 0.22 0.11 -0.04 1.80 1.80 3mgbB1 ARG 49 HG2 -0.50 -0.00 -0.04 -0.04 1.67 1.09 3mgbB1 ARG 49 HG3 -0.19 -0.05 0.10 -0.04 1.67 1.50 3mgbB1 ARG 49 HD2 -0.10 -0.05 0.03 -0.04 3.22 3.06 3mgbB1 ARG 49 HD3 -0.17 0.02 0.04 -0.04 3.22 3.06 3mgbB1 PHE 50 H 0.21 0.47 -0.35 -0.55 8.34 8.12 3mgbB1 PHE 50 HA 0.02 0.13 0.80 -0.75 4.62 4.82 3mgbB1 PHE 50 HB2 0.02 0.06 0.09 -0.04 3.15 3.27 3mgbB1 PHE 50 HB3 0.02 -0.04 0.14 -0.04 3.06 3.13 3mgbB1 PHE 50 HD2 0.01 0.08 0.04 -0.04 7.28 7.37 3mgbB1 PHE 50 HE2 0.00 -0.03 -0.03 -0.04 7.38 7.28 3mgbB1 PHE 50 HZ 0.00 -0.04 -0.03 -0.04 7.32 7.21 3mgbB1 GLY 51 H 0.08 0.63 -0.26 -0.55 8.43 8.34 3mgbB1 GLY 51 HA2 0.07 0.01 0.34 -0.51 4.01 3.93 3mgbB1 GLY 51 HA3 0.07 0.01 0.59 -0.51 4.01 4.17 3mgbB1 ASP 52 H 0.16 0.41 -0.11 -0.55 8.40 8.31 3mgbB1 ASP 52 HA 0.08 0.16 0.71 -0.75 4.63 4.83 3mgbB1 ASP 52 HB2 0.10 0.01 -0.07 -0.04 2.71 2.71 3mgbB1 ASP 52 HB3 0.10 -0.06 -0.06 -0.04 2.70 2.64 3mgbB1 LEU 53 H 0.08 0.25 0.09 -0.55 8.37 8.25 3mgbB1 LEU 53 HA 0.15 0.11 0.75 -0.75 4.35 4.61 3mgbB1 LEU 53 HB2 0.14 -0.05 -0.08 -0.04 1.64 1.60 3mgbB1 LEU 53 HB3 0.29 0.16 -0.08 -0.04 1.64 1.97 3mgbB1 LEU 53 HG 0.12 0.02 -0.62 -0.04 1.64 1.11 3mgbB1 LEU 53 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.87 3mgbB1 LEU 53 HD23 0.22 0.00 -0.03 -0.04 0.89 1.03 3mgbB1 PRO 54 HA -0.01 0.08 0.48 -0.51 4.44 4.48 3mgbB1 PRO 54 HB2 -0.35 0.09 -0.11 -0.04 2.28 1.87 3mgbB1 PRO 54 HB3 -0.24 0.05 0.02 -0.04 2.02 1.81 3mgbB1 PRO 54 HG2 -0.17 0.03 -0.03 -0.04 2.03 1.82 3mgbB1 PRO 54 HG3 -0.07 -0.02 -0.04 -0.04 2.03 1.86 3mgbB1 PRO 54 HD2 0.23 0.12 0.12 -0.04 3.68 4.11 3mgbB1 PRO 54 HD3 0.12 0.09 0.11 -0.04 3.65 3.93 3mgbB1 PRO 55 HA 0.10 0.02 0.41 -0.51 4.44 4.46 3mgbB1 PRO 55 HB2 0.03 -0.05 -0.16 -0.04 2.28 2.07 3mgbB1 PRO 55 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 3mgbB1 PRO 55 HG2 -0.02 0.06 0.06 -0.04 2.03 2.08 3mgbB1 PRO 55 HG3 -0.02 0.05 0.05 -0.04 2.03 2.06 3mgbB1 PRO 55 HD2 -0.06 0.08 0.17 -0.04 3.68 3.82 3mgbB1 PRO 55 HD3 -0.01 0.14 0.17 -0.04 3.65 3.91 3mgbB1 ALA 56 H 0.10 0.09 0.15 -0.55 8.40 8.19 3mgbB1 ALA 56 HA 0.24 0.17 0.56 -0.75 4.34 4.56 3mgbB1 ALA 56 HB3 -0.01 0.01 0.10 -0.04 1.41 1.46 3mgbB1 GLU 57 H 0.06 -0.04 -0.25 -0.55 8.60 7.83 3mgbB1 GLU 57 HA 0.04 0.27 0.78 -0.75 4.29 4.62 3mgbB1 GLU 57 HB2 0.02 -0.08 0.11 -0.04 2.09 2.10 3mgbB1 GLU 57 HB3 0.02 0.03 0.09 -0.04 1.99 2.09 3mgbB1 GLU 57 HG2 0.03 0.12 -0.07 -0.04 2.34 2.38 3mgbB1 GLU 57 HG3 0.03 -0.10 -0.36 -0.04 2.34 1.87 3mgbB1 PRO 58 HA -0.00 -0.04 0.32 -0.51 4.44 4.21 3mgbB1 PRO 58 HB2 -0.03 -0.04 0.06 -0.04 2.28 2.23 3mgbB1 PRO 58 HB3 -0.04 0.07 0.05 -0.04 2.02 2.06 3mgbB1 PRO 58 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 3mgbB1 PRO 58 HG3 0.00 0.22 -0.03 -0.04 2.03 2.17 3mgbB1 PRO 58 HD2 0.03 0.15 0.02 -0.04 3.68 3.84 3mgbB1 PRO 58 HD3 0.07 0.13 -0.79 -0.04 3.65 3.02 3mgbB1 MET 59 H -0.01 0.11 0.14 -0.55 8.47 8.16 3mgbB1 MET 59 HA -0.01 0.21 0.84 -0.75 4.52 4.81 3mgbB1 MET 59 HB2 -0.01 -0.03 0.14 -0.04 2.15 2.21 3mgbB1 MET 59 HB3 -0.01 -0.01 0.23 -0.04 2.03 2.20 3mgbB1 MET 59 HG2 -0.00 0.07 -0.02 -0.04 2.63 2.64 3mgbB1 MET 59 HG3 -0.00 -0.06 0.03 -0.04 2.56 2.49 3mgbB1 MET 59 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.02 3mgbB1 GLU 60 H -0.03 0.21 -0.30 -0.55 8.60 7.94 3mgbB1 GLU 60 HA -0.03 0.12 0.34 -0.75 4.29 3.96 3mgbB1 GLU 60 HB2 -0.03 0.11 0.11 -0.04 2.09 2.24 3mgbB1 GLU 60 HB3 -0.02 0.11 0.03 -0.04 1.99 2.07 3mgbB1 GLU 60 HG2 -0.03 -0.24 -0.24 -0.04 2.34 1.78 3mgbB1 GLU 60 HG3 -0.04 0.14 -0.36 -0.04 2.34 2.03 3mgbB1 PRO 61 HA -0.08 0.28 0.60 -0.51 4.44 4.73 3mgbB1 PRO 61 HB2 -0.05 -0.09 0.07 -0.04 2.28 2.17 3mgbB1 PRO 61 HB3 -0.07 0.16 0.09 -0.04 2.02 2.16 3mgbB1 PRO 61 HG2 -0.04 -0.02 0.07 -0.04 2.03 2.00 3mgbB1 PRO 61 HG3 -0.05 0.43 0.11 -0.04 2.03 2.48 3mgbB1 PRO 61 HD2 -0.03 0.03 0.19 -0.04 3.68 3.83 3mgbB1 PRO 61 HD3 -0.03 0.07 0.08 -0.04 3.65 3.73 3mgbB1 VAL 62 H -0.14 0.54 0.28 -0.55 8.24 8.38 3mgbB1 VAL 62 HA -0.10 0.18 0.94 -0.75 4.13 4.39 3mgbB1 VAL 62 HB -0.21 -0.07 0.07 -0.04 2.12 1.87 3mgbB1 VAL 62 HG13 -0.16 -0.01 -0.14 -0.04 0.97 0.61 3mgbB1 VAL 62 HG23 -0.08 0.09 -0.16 -0.04 0.95 0.75 3mgbB1 LEU 63 H -0.11 0.24 0.18 -0.55 8.37 8.14 3mgbB1 LEU 63 HA -0.18 0.30 0.90 -0.75 4.35 4.61 3mgbB1 LEU 63 HB2 -0.06 0.08 0.30 -0.04 1.64 1.92 3mgbB1 LEU 63 HB3 -0.06 -0.06 0.03 -0.04 1.64 1.50 3mgbB1 LEU 63 HG -0.05 0.03 -0.01 -0.04 1.64 1.57 3mgbB1 LEU 63 HD13 0.01 0.03 -0.03 -0.04 0.93 0.89 3mgbB1 LEU 63 HD23 -0.06 0.00 -0.08 -0.04 0.89 0.72 3mgbB1 VAL 64 H -0.28 0.72 0.36 -0.55 8.24 8.48 3mgbB1 VAL 64 HA -0.12 0.19 0.92 -0.75 4.13 4.37 3mgbB1 VAL 64 HB -0.90 -0.01 0.01 -0.04 2.12 1.18 3mgbB1 VAL 64 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 3mgbB1 VAL 64 HG23 -0.45 0.02 -0.29 -0.04 0.95 0.19 3mgbB1 LYS 65 H -0.01 0.91 0.36 -0.55 8.42 9.12 3mgbB1 LYS 65 HA 0.01 0.29 0.89 -0.75 4.32 4.77 3mgbB1 LYS 65 HB2 -0.03 0.04 0.09 -0.04 1.87 1.93 3mgbB1 LYS 65 HB3 -0.03 0.07 0.23 -0.04 1.79 2.02 3mgbB1 LYS 65 HG2 -0.19 -0.14 -0.35 -0.04 1.46 0.74 3mgbB1 LYS 65 HG3 -0.16 0.08 0.01 -0.04 1.46 1.36 3mgbB1 LYS 65 HD2 -0.04 0.03 -0.08 -0.04 1.69 1.56 3mgbB1 LYS 65 HD3 -0.07 -0.02 -0.04 -0.04 1.68 1.51 3mgbB1 LYS 65 HE2 -0.26 -0.09 -0.09 -0.04 2.99 2.51 3mgbB1 LYS 65 HE3 -0.24 -0.03 -0.09 -0.04 2.99 2.59 3mgbB1 THR 66 H -0.05 0.59 0.27 -0.55 8.28 8.54 3mgbB1 THR 66 HA -0.04 -0.09 0.37 -0.75 4.39 3.87 3mgbB1 THR 66 HB 0.25 0.08 0.02 -0.04 4.32 4.63 3mgbB1 THR 66 HG23 0.12 0.06 -0.16 -0.04 1.22 1.20 3mgbB1 HIS 67 H 0.02 0.03 0.17 -0.55 8.41 8.08 3mgbB1 HIS 67 HA 0.06 0.43 1.00 -0.75 4.63 5.37 3mgbB1 HIS 67 HB2 0.02 -0.06 0.06 -0.04 3.26 3.23 3mgbB1 HIS 67 HB3 -0.02 0.02 0.16 -0.04 3.20 3.32 3mgbB1 HIS 67 HD2 -0.01 0.02 -0.01 -0.04 6.97 6.92 3mgbB1 HIS 67 HE1 0.02 -0.15 -0.12 -0.04 7.75 7.45 3mgbB1 LEU 68 H 0.19 -0.13 0.03 -0.55 8.37 7.92 3mgbB1 LEU 68 HA 0.17 0.10 0.30 -0.75 4.35 4.17 3mgbB1 LEU 68 HB2 0.16 -0.01 -0.01 -0.04 1.64 1.74 3mgbB1 LEU 68 HB3 0.09 0.12 0.06 -0.04 1.64 1.87 3mgbB1 LEU 68 HG 0.12 -0.19 0.07 -0.04 1.64 1.60 3mgbB1 LEU 68 HD13 0.09 0.00 -0.02 -0.04 0.93 0.96 3mgbB1 LEU 68 HD23 0.07 0.01 -0.08 -0.04 0.89 0.86 3mgbB1 LYS 69 H 0.13 0.55 0.31 -0.55 8.42 8.85 3mgbB1 LYS 69 HA 0.12 0.08 0.55 -0.75 4.32 4.31 3mgbB1 LYS 69 HB2 -0.05 -0.07 0.01 -0.04 1.87 1.73 3mgbB1 LYS 69 HB3 -0.12 -0.11 0.01 -0.04 1.79 1.54 3mgbB1 LYS 69 HG2 0.09 0.04 -0.03 -0.04 1.46 1.52 3mgbB1 LYS 69 HG3 0.09 0.17 -0.34 -0.04 1.46 1.34 3mgbB1 LYS 69 HD2 -0.02 -0.03 -0.10 -0.04 1.69 1.49 3mgbB1 LYS 69 HD3 0.04 -0.15 -0.10 -0.04 1.68 1.43 3mgbB1 LYS 69 HE2 0.02 0.15 -0.11 -0.04 2.99 3.01 3mgbB1 LYS 69 HE3 -0.03 -0.09 -0.10 -0.04 2.99 2.73 3mgbB1 ALA 70 H -0.96 0.15 0.07 -0.55 8.40 7.11 3mgbB1 ALA 70 HA -1.14 0.08 0.21 -0.75 4.34 2.74 3mgbB1 ALA 70 HB3 -1.68 0.05 -0.11 -0.04 1.41 -0.37 3mgbB1 ASP 71 H -0.33 -0.03 -0.48 -0.55 8.40 7.00 3mgbB1 ASP 71 HA -0.28 0.30 0.70 -0.75 4.63 4.59 3mgbB1 ASP 71 HB2 -0.16 0.00 0.11 -0.04 2.71 2.62 3mgbB1 ASP 71 HB3 -0.23 0.04 -0.01 -0.04 2.70 2.45 3mgbB1 VAL 72 H -0.15 0.34 -0.33 -0.55 8.24 7.55 3mgbB1 VAL 72 HA -0.05 0.15 0.57 -0.75 4.13 4.04 3mgbB1 VAL 72 HB -0.00 -0.03 0.11 -0.04 2.12 2.16 3mgbB1 VAL 72 HG13 -0.02 0.02 0.05 -0.04 0.97 0.98 3mgbB1 VAL 72 HG23 -0.01 -0.02 -0.06 -0.04 0.95 0.82 3mgbB1 PRO 73 HA -0.03 0.12 0.32 -0.51 4.44 4.34 3mgbB1 PRO 73 HB2 0.01 0.00 0.03 -0.04 2.28 2.27 3mgbB1 PRO 73 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 3mgbB1 PRO 73 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 3mgbB1 PRO 73 HG3 -0.02 0.08 0.09 -0.04 2.03 2.14 3mgbB1 PRO 73 HD2 -0.01 0.05 0.20 -0.04 3.68 3.88 3mgbB1 PRO 73 HD3 -0.03 0.19 0.24 -0.04 3.65 4.01 3mgbB1 VAL 74 H 0.03 0.07 -0.26 -0.55 8.24 7.53 3mgbB1 VAL 74 HA 0.09 0.10 0.34 -0.75 4.13 3.90 3mgbB1 VAL 74 HB 0.10 -0.06 0.02 -0.04 2.12 2.13 3mgbB1 VAL 74 HG13 0.27 0.02 -0.17 -0.04 0.97 1.05 3mgbB1 VAL 74 HG23 0.09 0.01 -0.00 -0.04 0.95 1.00 3mgbB1 LEU 75 H 0.03 0.19 -0.30 -0.55 8.37 7.75 3mgbB1 LEU 75 HA 0.29 0.04 0.34 -0.75 4.35 4.27 3mgbB1 LEU 75 HB2 -0.13 0.09 -0.00 -0.04 1.64 1.56 3mgbB1 LEU 75 HB3 -0.09 0.13 -0.00 -0.04 1.64 1.64 3mgbB1 LEU 75 HG -0.31 0.03 -0.09 -0.04 1.64 1.23 3mgbB1 LEU 75 HD13 -0.77 -0.00 -0.07 -0.04 0.93 0.05 3mgbB1 LEU 75 HD23 -0.00 -0.06 -0.12 -0.04 0.89 0.67 3mgbB1 GLY 76 H -0.01 0.26 -0.39 -0.55 8.43 7.74 3mgbB1 GLY 76 HA2 -0.07 0.08 0.40 -0.51 4.01 3.91 3mgbB1 GLY 76 HA3 -0.05 0.02 0.26 -0.51 4.01 3.73 3mgbB1 LEU 77 H -0.00 0.44 -0.45 -0.55 8.37 7.81 3mgbB1 LEU 77 HA -0.13 0.02 0.51 -0.75 4.35 4.00 3mgbB1 LEU 77 HB2 -0.83 0.12 0.02 -0.04 1.64 0.90 3mgbB1 LEU 77 HB3 -0.43 -0.07 0.10 -0.04 1.64 1.20 3mgbB1 LEU 77 HG -0.05 0.12 0.11 -0.04 1.64 1.77 3mgbB1 LEU 77 HD13 -0.03 -0.02 0.00 -0.04 0.93 0.84 3mgbB1 LEU 77 HD23 -0.07 -0.03 -0.02 -0.04 0.89 0.73 3mgbB1 TYR 78 H 0.23 0.56 -0.43 -0.55 8.29 8.10 3mgbB1 TYR 78 HA 0.21 0.12 0.76 -0.75 4.56 4.89 3mgbB1 TYR 78 HB2 0.60 0.14 0.05 -0.04 3.06 3.81 3mgbB1 TYR 78 HB3 0.49 -0.05 0.06 -0.04 2.98 3.44 3mgbB1 TYR 78 HD2 0.25 0.05 -0.04 -0.04 7.15 7.37 3mgbB1 TYR 78 HE2 0.16 0.04 -0.34 -0.04 6.85 6.67 3mgbB1 GLY 79 H 0.15 0.26 -0.26 -0.55 8.43 8.04 3mgbB1 GLY 79 HA2 0.30 0.24 0.52 -0.51 4.01 4.56 3mgbB1 GLY 79 HA3 0.09 0.04 0.39 -0.51 4.01 4.02 3mgbB1 GLU 80 H 0.12 0.07 -0.11 -0.55 8.60 8.13 3mgbB1 GLU 80 HA 0.11 0.13 0.59 -0.75 4.29 4.37 3mgbB1 GLU 80 HB2 0.07 0.01 0.10 -0.04 2.09 2.23 3mgbB1 GLU 80 HB3 0.06 0.01 0.01 -0.04 1.99 2.03 3mgbB1 GLU 80 HG2 0.05 -0.03 0.03 -0.04 2.34 2.35 3mgbB1 GLU 80 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 3mgbB1 ALA 81 H 0.18 0.02 -0.09 -0.55 8.40 7.97 3mgbB1 ALA 81 HA 0.09 0.09 0.37 -0.75 4.34 4.14 3mgbB1 ALA 81 HB3 0.19 0.08 0.15 -0.04 1.41 1.78 3mgbB1 THR 82 H 0.25 0.25 -0.63 -0.55 8.28 7.60 3mgbB1 THR 82 HA 0.04 -0.02 0.81 -0.75 4.39 4.46 3mgbB1 THR 82 HB 0.29 0.05 0.05 -0.04 4.32 4.68 3mgbB1 THR 82 HG23 -0.09 -0.03 -0.24 -0.04 1.22 0.83 3mgbB1 ALA 83 H -0.05 0.52 0.30 -0.55 8.40 8.62 3mgbB1 ALA 83 HA 0.02 0.24 0.81 -0.75 4.34 4.66 3mgbB1 ALA 83 HB3 -0.06 0.03 -0.05 -0.04 1.41 1.29 3mgbB1 LYS 84 H -0.04 0.43 0.35 -0.55 8.42 8.61 3mgbB1 LYS 84 HA 0.03 0.26 0.97 -0.75 4.32 4.83 3mgbB1 LYS 84 HB2 -0.08 -0.14 0.07 -0.04 1.87 1.67 3mgbB1 LYS 84 HB3 -0.27 -0.04 -0.07 -0.04 1.79 1.36 3mgbB1 LYS 84 HG2 -0.19 -0.08 -0.50 -0.04 1.46 0.65 3mgbB1 LYS 84 HG3 -0.30 0.11 -0.06 -0.04 1.46 1.16 3mgbB1 LYS 84 HD2 -1.22 -0.02 -0.06 -0.04 1.69 0.35 3mgbB1 LYS 84 HD3 -0.36 0.06 0.09 -0.04 1.68 1.43 3mgbB1 LYS 84 HE2 -0.21 -0.01 -0.09 -0.04 2.99 2.64 3mgbB1 LYS 84 HE3 -0.34 0.13 -0.15 -0.04 2.99 2.58 3mgbB1 VAL 85 H 0.39 0.67 0.31 -0.55 8.24 9.07 3mgbB1 VAL 85 HA 0.30 0.10 0.96 -0.75 4.13 4.73 3mgbB1 VAL 85 HB 0.31 -0.01 0.18 -0.04 2.12 2.56 3mgbB1 VAL 85 HG13 0.31 -0.01 -0.20 -0.04 0.97 1.03 3mgbB1 VAL 85 HG23 0.31 0.01 -0.12 -0.04 0.95 1.11 3mgbB1 LEU 86 H 0.17 0.82 0.25 -0.55 8.37 9.06 3mgbB1 LEU 86 HA -0.02 0.21 0.99 -0.75 4.35 4.78 3mgbB1 LEU 86 HB2 0.18 0.03 0.05 -0.04 1.64 1.85 3mgbB1 LEU 86 HB3 0.07 0.07 0.25 -0.04 1.64 2.00 3mgbB1 LEU 86 HG -0.02 -0.07 -0.35 -0.04 1.64 1.16 3mgbB1 LEU 86 HD13 -0.09 0.03 -0.07 -0.04 0.93 0.76 3mgbB1 LEU 86 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 3mgbB1 TYR 87 H 0.06 0.74 0.32 -0.55 8.29 8.86 3mgbB1 TYR 87 HA -0.19 0.38 1.08 -0.75 4.56 5.08 3mgbB1 TYR 87 HB2 -0.02 0.05 -0.14 -0.04 3.06 2.90 3mgbB1 TYR 87 HB3 -0.02 -0.08 0.05 -0.04 2.98 2.89 3mgbB1 TYR 87 HD2 -0.34 -0.04 -0.21 -0.04 7.15 6.51 3mgbB1 TYR 87 HE2 -0.16 -0.06 -0.19 -0.04 6.85 6.39 3mgbB1 LEU 88 H -0.49 0.64 0.34 -0.55 8.37 8.31 3mgbB1 LEU 88 HA -0.11 0.27 1.01 -0.75 4.35 4.77 3mgbB1 LEU 88 HB2 -0.13 -0.09 0.02 -0.04 1.64 1.40 3mgbB1 LEU 88 HB3 0.00 0.04 -0.02 -0.04 1.64 1.61 3mgbB1 LEU 88 HG -0.09 0.07 -0.21 -0.04 1.64 1.37 3mgbB1 LEU 88 HD13 0.02 -0.02 -0.23 -0.04 0.93 0.66 3mgbB1 LEU 88 HD23 -0.02 0.01 -0.18 -0.04 0.89 0.66 3mgbB1 VAL 89 H -0.03 0.54 0.38 -0.55 8.24 8.58 3mgbB1 VAL 89 HA -0.01 0.16 0.97 -0.75 4.13 4.50 3mgbB1 VAL 89 HB -0.16 0.07 -0.13 -0.04 2.12 1.86 3mgbB1 VAL 89 HG13 -0.24 0.01 -0.14 -0.04 0.97 0.56 3mgbB1 VAL 89 HG23 0.28 -0.00 -0.04 -0.04 0.95 1.15 3mgbB1 ARG 90 H 0.17 0.32 0.19 -0.55 8.46 8.59 3mgbB1 ARG 90 HA 0.18 0.01 0.81 -0.75 4.34 4.59 3mgbB1 ARG 90 HB2 0.02 0.12 -0.10 -0.04 1.90 1.91 3mgbB1 ARG 90 HB3 -0.09 0.05 -0.04 -0.04 1.80 1.68 3mgbB1 ARG 90 HG2 -0.16 0.03 -0.05 -0.04 1.67 1.46 3mgbB1 ARG 90 HG3 0.12 -0.08 0.13 -0.04 1.67 1.80 3mgbB1 ARG 90 HD2 -0.87 -0.04 -0.06 -0.04 3.22 2.21 3mgbB1 ARG 90 HD3 -0.31 0.20 -0.00 -0.04 3.22 3.07 3mgbB1 ASN 91 H -0.35 0.11 0.17 -0.55 8.53 7.92 3mgbB1 ASN 91 HA -1.59 0.19 0.46 -0.75 4.76 3.08 3mgbB1 ASN 91 HB2 -0.30 0.12 0.24 -0.04 2.88 2.90 3mgbB1 ASN 91 HB3 -0.27 -0.13 0.25 -0.04 2.79 2.60 3mgbB1 ASN 91 HD21 -0.19 0.14 0.12 -0.04 7.03 7.06 3mgbB1 ASN 91 HD22 -0.37 0.06 0.14 -0.04 7.74 7.52 3mgbB1 PRO 92 HA -0.33 0.10 0.42 -0.51 4.44 4.11 3mgbB1 PRO 92 HB2 0.17 0.04 -0.00 -0.04 2.28 2.45 3mgbB1 PRO 92 HB3 -0.09 0.04 0.08 -0.04 2.02 2.02 3mgbB1 PRO 92 HG2 -1.44 0.07 0.06 -0.04 2.03 0.68 3mgbB1 PRO 92 HG3 -2.73 0.08 0.10 -0.04 2.03 -0.56 3mgbB1 PRO 92 HD2 -0.37 0.10 0.23 -0.04 3.68 3.61 3mgbB1 PRO 92 HD3 -0.84 0.22 0.22 -0.04 3.65 3.20 3mgbB1 ARG 93 H -0.22 0.16 -0.23 -0.55 8.46 7.62 3mgbB1 ARG 93 HA -0.52 0.10 0.41 -0.75 4.34 3.58 3mgbB1 ARG 93 HB2 -0.26 -0.17 0.02 -0.04 1.90 1.45 3mgbB1 ARG 93 HB3 -0.29 0.19 -0.07 -0.04 1.80 1.58 3mgbB1 ARG 93 HG2 -0.74 0.00 -0.01 -0.04 1.67 0.88 3mgbB1 ARG 93 HG3 -0.13 -0.01 0.03 -0.04 1.67 1.52 3mgbB1 ARG 93 HD2 -0.16 -0.11 -0.10 -0.04 3.22 2.80 3mgbB1 ARG 93 HD3 -0.20 0.43 -0.30 -0.04 3.22 3.12 3mgbB1 ASP 94 H -0.25 0.28 -0.27 -0.55 8.40 7.61 3mgbB1 ASP 94 HA -0.16 0.04 0.38 -0.75 4.63 4.13 3mgbB1 ASP 94 HB2 -0.15 0.12 0.09 -0.04 2.71 2.72 3mgbB1 ASP 94 HB3 -0.11 0.07 0.03 -0.04 2.70 2.66 3mgbB1 MET 95 H -0.21 0.36 -0.10 -0.55 8.47 7.97 3mgbB1 MET 95 HA -0.11 0.11 0.52 -0.75 4.52 4.29 3mgbB1 MET 95 HB2 -0.03 -0.01 0.08 -0.04 2.15 2.15 3mgbB1 MET 95 HB3 0.10 0.07 -0.05 -0.04 2.03 2.11 3mgbB1 MET 95 HG2 -0.08 0.11 -0.22 -0.04 2.63 2.40 3mgbB1 MET 95 HG3 -0.16 -0.00 -0.23 -0.04 2.56 2.12 3mgbB1 MET 95 HE3 -0.40 0.01 -0.03 -0.04 2.10 1.64 3mgbB1 LEU 96 H -0.33 0.61 -0.24 -0.55 8.37 7.85 3mgbB1 LEU 96 HA -0.22 0.04 0.33 -0.75 4.35 3.74 3mgbB1 LEU 96 HB2 -1.25 0.10 0.12 -0.04 1.64 0.57 3mgbB1 LEU 96 HB3 -0.45 0.15 0.16 -0.04 1.64 1.46 3mgbB1 LEU 96 HG -0.46 0.01 -0.02 -0.04 1.64 1.13 3mgbB1 LEU 96 HD13 -0.53 -0.01 -0.02 -0.04 0.93 0.33 3mgbB1 LEU 96 HD23 -0.02 -0.02 -0.28 -0.04 0.89 0.53 3mgbB1 LEU 97 H -0.18 0.45 -0.12 -0.55 8.37 7.97 3mgbB1 LEU 97 HA -0.07 0.04 0.37 -0.75 4.35 3.94 3mgbB1 LEU 97 HB2 -0.10 0.02 0.09 -0.04 1.64 1.61 3mgbB1 LEU 97 HB3 -0.07 -0.04 -0.01 -0.04 1.64 1.49 3mgbB1 LEU 97 HG -0.11 0.14 0.05 -0.04 1.64 1.67 3mgbB1 LEU 97 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 3mgbB1 LEU 97 HD23 0.13 -0.01 -0.04 -0.04 0.89 0.93 3mgbB1 SER 98 H -0.12 0.63 -0.16 -0.55 8.46 8.26 3mgbB1 SER 98 HA -0.13 -0.02 0.49 -0.75 4.49 4.07 3mgbB1 SER 98 HB2 -0.16 0.01 0.18 -0.04 3.95 3.94 3mgbB1 SER 98 HB3 -0.13 0.09 0.22 -0.04 3.93 4.06 3mgbB1 SER 99 H -0.04 0.74 -0.16 -0.55 8.46 8.45 3mgbB1 SER 99 HA -0.04 -0.02 0.34 -0.75 4.49 4.02 3mgbB1 SER 99 HB2 0.11 0.13 0.09 -0.04 3.95 4.24 3mgbB1 SER 99 HB3 0.35 0.10 0.09 -0.04 3.93 4.42 3mgbB1 MET 100 H -0.14 0.49 -0.22 -0.55 8.47 8.06 3mgbB1 MET 100 HA -1.12 0.02 0.35 -0.75 4.52 3.01 3mgbB1 MET 100 HB2 -0.41 0.08 0.06 -0.04 2.15 1.84 3mgbB1 MET 100 HB3 -0.22 0.05 0.10 -0.04 2.03 1.93 3mgbB1 MET 100 HG2 -0.33 0.02 -0.11 -0.04 2.63 2.17 3mgbB1 MET 100 HG3 -0.70 -0.02 -0.01 -0.04 2.56 1.78 3mgbB1 MET 100 HE3 0.11 -0.01 -0.06 -0.04 2.10 2.10 3mgbB1 ARG 101 H -0.16 0.56 -0.17 -0.55 8.46 8.14 3mgbB1 ARG 101 HA -0.12 0.06 0.46 -0.75 4.34 3.99 3mgbB1 ARG 101 HB2 -0.11 -0.05 0.14 -0.04 1.90 1.84 3mgbB1 ARG 101 HB3 -0.12 0.12 0.19 -0.04 1.80 1.95 3mgbB1 ARG 101 HG2 -0.08 0.04 -0.21 -0.04 1.67 1.38 3mgbB1 ARG 101 HG3 -0.08 -0.06 0.06 -0.04 1.67 1.55 3mgbB1 ARG 101 HD2 -0.07 -0.05 0.00 -0.04 3.22 3.06 3mgbB1 ARG 101 HD3 -0.10 -0.07 0.02 -0.04 3.22 3.03 3mgbB1 MET 102 H -0.12 0.53 -0.15 -0.55 8.47 8.18 3mgbB1 MET 102 HA -0.05 0.06 0.44 -0.75 4.52 4.21 3mgbB1 MET 102 HB2 -0.07 0.06 0.07 -0.04 2.15 2.17 3mgbB1 MET 102 HB3 -0.03 -0.04 0.06 -0.04 2.03 1.98 3mgbB1 MET 102 HG2 -0.14 0.21 0.04 -0.04 2.63 2.69 3mgbB1 MET 102 HG3 -0.14 -0.11 -0.03 -0.04 2.56 2.24 3mgbB1 MET 102 HE3 0.09 -0.01 -0.16 -0.04 2.10 1.98 3mgbB1 ALA 103 H -0.13 0.37 -0.41 -0.55 8.40 7.68 3mgbB1 ALA 103 HA -0.03 0.10 0.67 -0.75 4.34 4.33 3mgbB1 ALA 103 HB3 -0.07 -0.01 0.09 -0.04 1.41 1.38 3mgbB1 SER 104 H -0.07 0.32 -0.68 -0.55 8.46 7.49 3mgbB1 SER 104 HA -0.05 0.05 0.27 -0.75 4.49 4.02 3mgbB1 SER 104 HB2 -0.02 0.07 0.09 -0.04 3.95 4.05 3mgbB1 SER 104 HB3 -0.02 -0.06 0.10 -0.04 3.93 3.90 3mgbB1 ILE 105 H -0.11 0.46 -0.10 -0.55 8.25 7.94 3mgbB1 ILE 105 HA -0.04 0.09 0.89 -0.75 4.18 4.37 3mgbB1 ILE 105 HB -0.21 0.08 0.01 -0.04 1.89 1.73 3mgbB1 ILE 105 HG12 -0.01 -0.01 -0.12 -0.04 1.49 1.31 3mgbB1 ILE 105 HG13 -0.09 0.17 -0.35 -0.04 1.21 0.89 3mgbB1 ILE 105 HG23 -0.03 -0.02 -0.31 -0.04 0.93 0.53 3mgbB1 ILE 105 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.70 3mgbB1 SER 106 H -0.02 0.13 0.09 -0.55 8.46 8.12 3mgbB1 SER 106 HA -0.05 0.16 0.53 -0.75 4.49 4.38 3mgbB1 SER 106 HB2 -0.03 -0.02 0.07 -0.04 3.95 3.93 3mgbB1 SER 106 HB3 -0.02 0.15 0.06 -0.04 3.93 4.07 3mgbB1 ARG 107 H -0.07 0.19 0.14 -0.55 8.46 8.17 3mgbB1 ARG 107 HA 0.09 0.11 0.30 -0.75 4.34 4.09 3mgbB1 ARG 107 HB2 -0.16 -0.02 0.06 -0.04 1.90 1.74 3mgbB1 ARG 107 HB3 -0.33 0.01 -0.01 -0.04 1.80 1.42 3mgbB1 ARG 107 HG2 -0.13 0.05 0.01 -0.04 1.67 1.56 3mgbB1 ARG 107 HG3 -0.17 0.03 0.07 -0.04 1.67 1.56 3mgbB1 ARG 107 HD2 -0.40 0.00 -0.01 -0.04 3.22 2.78 3mgbB1 ARG 107 HD3 -1.12 -0.03 -0.02 -0.04 3.22 2.01 3mgbB1 ASP 108 H -0.02 0.02 -0.33 -0.55 8.40 7.53 3mgbB1 ASP 108 HA 0.04 0.27 0.81 -0.75 4.63 4.99 3mgbB1 ASP 108 HB2 0.00 0.02 0.10 -0.04 2.71 2.79 3mgbB1 ASP 108 HB3 -0.01 0.03 0.00 -0.04 2.70 2.69 3mgbB1 ASP 109 H 0.01 0.24 -0.32 -0.55 8.40 7.79 3mgbB1 ASP 109 HA 0.01 0.10 0.75 -0.75 4.63 4.74 3mgbB1 ASP 109 HB2 0.01 0.02 0.14 -0.04 2.71 2.84 3mgbB1 ASP 109 HB3 0.01 0.10 0.22 -0.04 2.70 2.99 3mgbB1 VAL 110 H 0.02 0.34 0.09 -0.55 8.24 8.15 3mgbB1 VAL 110 HA 0.04 0.13 0.12 -0.75 4.13 3.65 3mgbB1 VAL 110 HB 0.01 -0.05 0.15 -0.04 2.12 2.18 3mgbB1 VAL 110 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 3mgbB1 VAL 110 HG23 0.02 0.07 0.09 -0.04 0.95 1.10 3mgbB1 GLU 111 H 0.02 0.08 -0.16 -0.55 8.60 8.00 3mgbB1 GLU 111 HA 0.01 0.11 0.35 -0.75 4.29 4.00 3mgbB1 GLU 111 HB2 0.01 -0.01 0.11 -0.04 2.09 2.16 3mgbB1 GLU 111 HB3 0.02 0.05 0.02 -0.04 1.99 2.03 3mgbB1 GLU 111 HG2 0.01 0.02 0.01 -0.04 2.34 2.33 3mgbB1 GLU 111 HG3 0.00 0.00 0.04 -0.04 2.34 2.35 3mgbB1 LYS 112 H 0.03 0.12 -0.10 -0.55 8.42 7.92 3mgbB1 LYS 112 HA 0.06 0.09 0.45 -0.75 4.32 4.17 3mgbB1 SER 113 H 0.04 0.54 -0.12 -0.55 8.46 8.38 3mgbB1 SER 113 HA 0.07 0.08 0.41 -0.75 4.49 4.30 3mgbB1 SER 113 HB2 0.10 -0.07 -0.07 -0.04 3.95 3.87 3mgbB1 SER 113 HB3 0.06 0.14 -0.08 -0.04 3.93 4.00 3mgbB1 ARG 114 H 0.03 0.47 -0.16 -0.55 8.46 8.25 3mgbB1 ARG 114 HA -0.03 -0.01 0.44 -0.75 4.34 3.99 3mgbB1 ARG 114 HB2 -0.00 0.17 0.26 -0.04 1.90 2.29 3mgbB1 ARG 114 HB3 -0.02 -0.09 0.02 -0.04 1.80 1.67 3mgbB1 ARG 114 HG2 -0.06 -0.02 0.15 -0.04 1.67 1.71 3mgbB1 ARG 114 HG3 -0.03 0.02 0.18 -0.04 1.67 1.80 3mgbB1 ARG 114 HD2 -0.03 0.07 0.11 -0.04 3.22 3.33 3mgbB1 ARG 114 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 3mgbB1 ASP 115 H 0.03 0.62 -0.09 -0.55 8.40 8.41 3mgbB1 ASP 115 HA -0.03 -0.02 0.41 -0.75 4.63 4.23 3mgbB1 ASP 115 HB2 0.01 0.03 0.15 -0.04 2.71 2.86 3mgbB1 ASP 115 HB3 0.06 0.07 0.17 -0.04 2.70 2.96 3mgbB1 PHE 116 H 0.22 0.51 -0.33 -0.55 8.34 8.18 3mgbB1 PHE 116 HA 0.07 0.01 0.43 -0.75 4.62 4.38 3mgbB1 PHE 116 HB2 0.11 0.12 0.14 -0.04 3.15 3.49 3mgbB1 PHE 116 HB3 0.07 0.10 0.13 -0.04 3.06 3.32 3mgbB1 PHE 116 HD2 0.20 0.00 -0.17 -0.04 7.28 7.28 3mgbB1 PHE 116 HE2 0.13 0.05 -0.04 -0.04 7.38 7.48 3mgbB1 PHE 116 HZ 0.12 -0.02 -0.18 -0.04 7.32 7.20 3mgbB1 ALA 117 H 0.16 0.58 -0.12 -0.55 8.40 8.48 3mgbB1 ALA 117 HA 0.13 0.01 0.45 -0.75 4.34 4.18 3mgbB1 ALA 117 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 3mgbB1 ARG 118 H -0.03 0.73 -0.04 -0.55 8.46 8.56 3mgbB1 ARG 118 HA -0.05 -0.04 0.39 -0.75 4.34 3.88 3mgbB1 ARG 118 HB2 -0.10 0.16 0.17 -0.04 1.90 2.09 3mgbB1 ARG 118 HB3 -0.10 -0.05 -0.01 -0.04 1.80 1.59 3mgbB1 ARG 118 HG2 -0.05 -0.08 0.01 -0.04 1.67 1.51 3mgbB1 ARG 118 HG3 -0.05 0.18 0.04 -0.04 1.67 1.81 3mgbB1 ARG 118 HD2 -0.05 0.02 -0.07 -0.04 3.22 3.07 3mgbB1 ARG 118 HD3 -0.06 -0.02 -0.03 -0.04 3.22 3.08 3mgbB1 LYS 119 H -0.28 0.58 -0.20 -0.55 8.42 7.97 3mgbB1 LYS 119 HA -0.50 -0.02 0.38 -0.75 4.32 3.43 3mgbB1 LYS 119 HB2 -1.09 0.13 0.14 -0.04 1.87 1.01 3mgbB1 LYS 119 HB3 -2.36 -0.05 -0.01 -0.04 1.79 -0.68 3mgbB1 LYS 119 HG2 -0.62 -0.06 0.01 -0.04 1.46 0.75 3mgbB1 LYS 119 HG3 -0.45 0.11 0.06 -0.04 1.46 1.14 3mgbB1 PHE 120 H -0.06 0.50 -0.20 -0.55 8.34 8.02 3mgbB1 PHE 120 HA 0.22 0.28 0.50 -0.75 4.62 4.87 3mgbB1 PHE 120 HB2 0.01 0.09 0.14 -0.04 3.15 3.34 3mgbB1 PHE 120 HB3 0.04 0.08 0.17 -0.04 3.06 3.30 3mgbB1 PHE 120 HD2 0.17 0.05 -0.24 -0.04 7.28 7.22 3mgbB1 PHE 120 HE2 0.28 -0.01 -0.16 -0.04 7.38 7.45 3mgbB1 PHE 120 HZ 0.07 -0.04 -0.03 -0.04 7.32 7.28 3mgbB1 ILE 121 H 0.12 0.66 -0.10 -0.55 8.25 8.37 3mgbB1 ILE 121 HA 0.08 -0.03 0.43 -0.75 4.18 3.91 3mgbB1 ILE 121 HB -0.00 0.08 0.17 -0.04 1.89 2.10 3mgbB1 ILE 121 HG12 0.26 -0.07 -0.02 -0.04 1.49 1.62 3mgbB1 ILE 121 HG13 0.17 0.19 0.04 -0.04 1.21 1.56 3mgbB1 ILE 121 HG23 -0.06 -0.02 -0.18 -0.04 0.93 0.62 3mgbB1 ILE 121 HD13 0.06 -0.05 -0.13 -0.04 0.88 0.73 3mgbB1 ALA 122 H -0.10 0.90 0.11 -0.55 8.40 8.76 3mgbB1 ALA 122 HA -0.08 -0.02 0.37 -0.75 4.34 3.86 3mgbB1 ALA 122 HB3 -0.14 -0.01 0.07 -0.04 1.41 1.28 3mgbB1 ASN 123 H -0.14 0.50 -0.39 -0.55 8.53 7.96 3mgbB1 ASN 123 HA -0.01 0.12 0.72 -0.75 4.76 4.84 3mgbB1 ASN 123 HB2 0.00 0.27 0.05 -0.04 2.88 3.16 3mgbB1 ASN 123 HB3 0.18 -0.16 -0.04 -0.04 2.79 2.73 3mgbB1 ASN 123 HD21 -0.42 -0.08 -0.04 -0.04 7.03 6.45 3mgbB1 ASN 123 HD22 -0.65 0.58 0.15 -0.04 7.74 7.77 3mgbB1 GLU 124 H -0.06 0.45 -0.29 -0.55 8.60 8.16 3mgbB1 GLU 124 HA -0.04 0.05 0.42 -0.75 4.29 3.96 3mgbB1 GLU 124 HB2 0.14 0.11 -0.08 -0.04 2.09 2.22 3mgbB1 GLU 124 HB3 0.45 -0.19 0.31 -0.04 1.99 2.52 3mgbB1 GLU 124 HG2 -0.15 0.00 0.11 -0.04 2.34 2.26 3mgbB1 GLU 124 HG3 -0.02 0.19 -0.08 -0.04 2.34 2.39 3mgbB1 GLY 125 H -0.30 0.60 -0.02 -0.55 8.43 8.16 3mgbB1 GLY 125 HA2 -0.58 0.01 0.32 -0.51 4.01 3.25 3mgbB1 GLY 125 HA3 0.11 -0.01 0.73 -0.51 4.01 4.34 3mgbB1 LEU 126 H 0.32 0.25 0.14 -0.55 8.37 8.53 3mgbB1 LEU 126 HA -0.17 0.18 0.77 -0.75 4.35 4.38 3mgbB1 LEU 126 HB2 -0.26 0.05 0.08 -0.04 1.64 1.47 3mgbB1 LEU 126 HB3 -0.30 0.04 0.18 -0.04 1.64 1.51 3mgbB1 LEU 126 HG 0.35 -0.11 -0.23 -0.04 1.64 1.61 3mgbB1 LEU 126 HD13 0.07 0.01 -0.07 -0.04 0.93 0.90 3mgbB1 LEU 126 HD23 0.26 0.02 -0.04 -0.04 0.89 1.08 3mgbB1 GLY 127 H 0.15 0.11 -0.28 -0.55 8.43 7.86 3mgbB1 GLY 127 HA2 -0.05 0.33 0.31 -0.51 4.01 4.09 3mgbB1 GLY 127 HA3 0.10 0.01 0.11 -0.51 4.01 3.71 3mgbB1 TRP 128 H -0.58 0.02 -0.75 -0.55 7.97 6.11 3mgbB1 TRP 128 HA -0.01 0.16 0.77 -0.75 4.62 4.78 3mgbB1 TRP 128 HB2 -0.03 -0.01 -0.04 -0.04 3.23 3.11 3mgbB1 TRP 128 HB3 -0.03 0.01 -0.10 -0.04 3.23 3.07 3mgbB1 TRP 128 HD1 -0.08 -0.08 -0.27 -0.04 7.22 6.75 3mgbB1 TRP 128 HE1 -0.17 0.24 0.06 -0.04 10.20 10.29 3mgbB1 TRP 128 HE3 -0.03 -0.01 -0.29 -0.04 7.59 7.22 3mgbB1 TRP 128 HZ2 -0.83 0.04 -0.01 -0.04 7.44 6.59 3mgbB1 TRP 128 HZ3 -0.01 -0.01 -0.07 -0.04 7.13 7.00 3mgbB1 TRP 128 HH2 -0.24 -0.00 -0.02 -0.04 7.19 6.89 3mgbB1 ASN 129 H -1.04 0.18 -0.02 -0.55 8.53 7.11 3mgbB1 ASN 129 HA -0.43 0.07 0.15 -0.75 4.76 3.79 3mgbB1 ASN 129 HB2 -1.44 -0.05 0.11 -0.04 2.88 1.46 3mgbB1 ASN 129 HB3 -0.52 0.12 0.05 -0.04 2.79 2.40 3mgbB1 ASN 129 HD21 -0.10 0.01 -0.00 -0.04 7.03 6.90 3mgbB1 ASN 129 HD22 -0.29 -0.01 0.00 -0.04 7.74 7.41 3mgbB1 GLY 136 HA2 -0.05 0.06 -1.16 -0.51 4.01 2.35 3mgbB1 GLY 136 HA3 -0.04 -0.09 0.04 -0.51 4.01 3.41 3mgbB1 VAL 137 H 0.01 0.16 -0.02 -0.55 8.24 7.83 3mgbB1 VAL 137 HA 0.04 0.12 0.36 -0.75 4.13 3.90 3mgbB1 VAL 137 HB 0.04 0.07 0.12 -0.04 2.12 2.31 3mgbB1 VAL 137 HG13 0.02 0.00 -0.02 -0.04 0.97 0.93 3mgbB1 VAL 137 HG23 0.03 -0.01 0.04 -0.04 0.95 0.97 3mgbB1 GLY 138 H 0.02 0.08 -0.56 -0.55 8.43 7.42 3mgbB1 GLY 138 HA2 0.03 0.07 0.47 -0.51 4.01 4.07 3mgbB1 GLY 138 HA3 0.04 0.00 0.25 -0.51 4.01 3.79 3mgbB1 LEU 139 H 0.03 0.65 -0.08 -0.55 8.37 8.42 3mgbB1 LEU 139 HA 0.14 0.06 0.49 -0.75 4.35 4.28 3mgbB1 LEU 139 HB2 0.02 0.12 0.13 -0.04 1.64 1.87 3mgbB1 LEU 139 HB3 0.03 -0.06 -0.02 -0.04 1.64 1.55 3mgbB1 LEU 139 HG -0.07 0.06 0.06 -0.04 1.64 1.65 3mgbB1 LEU 139 HD13 -0.35 -0.01 -0.10 -0.04 0.93 0.44 3mgbB1 LEU 139 HD23 -0.06 -0.04 -0.07 -0.04 0.89 0.67 3mgbB1 GLY 140 H 0.09 0.12 -0.18 -0.55 8.43 7.92 3mgbB1 GLY 140 HA2 0.10 0.03 0.31 -0.51 4.01 3.94 3mgbB1 GLY 140 HA3 0.11 0.09 0.63 -0.51 4.01 4.33 3mgbB1 SER 141 H 0.11 0.05 0.14 -0.55 8.46 8.21 3mgbB1 SER 141 HA 0.20 0.07 0.62 -0.75 4.49 4.63 3mgbB1 SER 141 HB2 0.17 0.21 0.25 -0.04 3.95 4.54 3mgbB1 SER 141 HB3 0.12 0.15 0.14 -0.04 3.93 4.30 3mgbB1 TRP 142 H 0.15 0.76 0.45 -0.55 7.97 8.78 3mgbB1 TRP 142 HA -1.13 0.08 0.46 -0.75 4.62 3.27 3mgbB1 TRP 142 HB2 -0.51 -0.02 0.20 -0.04 3.23 2.86 3mgbB1 TRP 142 HB3 -0.27 0.08 0.23 -0.04 3.23 3.23 3mgbB1 TRP 142 HD1 -0.60 0.01 0.08 -0.04 7.22 6.67 3mgbB1 TRP 142 HE1 -0.06 -0.04 0.06 -0.04 10.20 10.11 3mgbB1 TRP 142 HE3 -1.31 -0.00 0.02 -0.04 7.59 6.26 3mgbB1 TRP 142 HZ2 0.17 -0.01 -0.09 -0.04 7.44 7.47 3mgbB1 TRP 142 HZ3 -0.49 0.17 0.03 -0.04 7.13 6.80 3mgbB1 TRP 142 HH2 0.27 0.06 -0.48 -0.04 7.19 7.01 3mgbB1 PRO 143 HA -0.44 0.09 0.38 -0.51 4.44 3.96 3mgbB1 PRO 143 HB2 0.08 0.05 -0.08 -0.04 2.28 2.29 3mgbB1 PRO 143 HB3 0.15 0.02 -0.25 -0.04 2.02 1.90 3mgbB1 PRO 143 HG2 0.28 0.04 0.06 -0.04 2.03 2.36 3mgbB1 PRO 143 HG3 0.26 -0.01 -0.04 -0.04 2.03 2.20 3mgbB1 PRO 143 HD2 0.22 0.12 0.15 -0.04 3.68 4.12 3mgbB1 PRO 143 HD3 0.41 0.16 0.25 -0.04 3.65 4.43 3mgbB1 GLU 144 H -0.01 0.09 -0.37 -0.55 8.60 7.77 3mgbB1 GLU 144 HA -0.03 0.04 0.39 -0.75 4.29 3.93 3mgbB1 GLU 144 HB2 0.04 0.02 0.17 -0.04 2.09 2.28 3mgbB1 GLU 144 HB3 0.00 0.07 0.04 -0.04 1.99 2.06 3mgbB1 GLU 144 HG2 0.01 0.05 0.05 -0.04 2.34 2.41 3mgbB1 GLU 144 HG3 0.03 -0.08 0.04 -0.04 2.34 2.30 3mgbB1 ASN 145 H -0.07 0.51 -0.20 -0.55 8.53 8.22 3mgbB1 ASN 145 HA 0.09 0.00 0.46 -0.75 4.76 4.55 3mgbB1 ASN 145 HB2 0.30 0.26 0.10 -0.04 2.88 3.51 3mgbB1 ASN 145 HB3 0.06 -0.06 0.16 -0.04 2.79 2.91 3mgbB1 ASN 145 HD21 0.50 0.27 -0.25 -0.04 7.03 7.51 3mgbB1 ASN 145 HD22 0.39 0.39 0.12 -0.04 7.74 8.60 3mgbB1 VAL 146 H -0.42 0.66 0.04 -0.55 8.24 7.97 3mgbB1 VAL 146 HA -0.47 0.02 0.35 -0.75 4.13 3.28 3mgbB1 VAL 146 HB -1.13 0.03 0.13 -0.04 2.12 1.11 3mgbB1 VAL 146 HG13 -0.90 -0.01 -0.15 -0.04 0.97 -0.13 3mgbB1 VAL 146 HG23 -1.05 0.03 0.02 -0.04 0.95 -0.09 3mgbB1 ARG 147 H -0.38 0.62 -0.19 -0.55 8.46 7.96 3mgbB1 ARG 147 HA -0.18 -0.02 0.30 -0.75 4.34 3.68 3mgbB1 ARG 147 HB2 0.07 -0.05 0.08 -0.04 1.90 1.96 3mgbB1 ARG 147 HB3 -0.08 0.07 0.13 -0.04 1.80 1.88 3mgbB1 ARG 147 HG2 -0.06 0.07 -0.27 -0.04 1.67 1.38 3mgbB1 ARG 147 HG3 0.02 -0.05 -0.02 -0.04 1.67 1.57 3mgbB1 ARG 147 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.12 3mgbB1 ARG 147 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.12 3mgbB1 SER 148 H -0.18 0.49 -0.20 -0.55 8.46 8.02 3mgbB1 SER 148 HA -0.22 0.04 0.30 -0.75 4.49 3.85 3mgbB1 SER 148 HB2 -0.38 -0.17 0.11 -0.04 3.95 3.47 3mgbB1 SER 148 HB3 -0.19 0.17 0.21 -0.04 3.93 4.07 3mgbB1 TRP 149 H -0.16 0.43 -0.20 -0.55 7.97 7.49 3mgbB1 TRP 149 HA -0.09 0.13 0.57 -0.75 4.62 4.48 3mgbB1 TRP 149 HB2 -1.02 0.05 0.03 -0.04 3.23 2.25 3mgbB1 TRP 149 HB3 -0.38 -0.02 -0.09 -0.04 3.23 2.69 3mgbB1 TRP 149 HD1 -0.05 0.10 -0.06 -0.04 7.22 7.17 3mgbB1 TRP 149 HE1 0.06 0.58 -0.04 -0.04 10.20 10.76 3mgbB1 TRP 149 HE3 0.05 0.04 -0.02 -0.04 7.59 7.62 3mgbB1 TRP 149 HZ2 -0.21 0.01 -0.22 -0.04 7.44 6.98 3mgbB1 TRP 149 HZ3 -0.53 0.05 -0.04 -0.04 7.13 6.58 3mgbB1 TRP 149 HH2 -1.24 -0.01 -0.09 -0.04 7.19 5.81 3mgbB1 THR 150 H -0.18 0.44 -0.07 -0.55 8.28 7.93 3mgbB1 THR 150 HA 0.02 0.18 0.63 -0.75 4.39 4.47 3mgbB1 THR 150 HB 0.03 -0.08 0.04 -0.04 4.32 4.27 3mgbB1 THR 150 HG23 -0.20 -0.02 -0.10 -0.04 1.22 0.87 3mgbB1 GLU 151 H -0.07 0.54 -0.09 -0.55 8.60 8.44 3mgbB1 GLU 151 HA 0.01 0.09 0.92 -0.75 4.29 4.55 3mgbB1 GLU 151 HB2 -0.01 0.11 0.04 -0.04 2.09 2.18 3mgbB1 GLU 151 HB3 0.01 -0.09 0.05 -0.04 1.99 1.91 3mgbB1 GLU 151 HG2 0.04 0.08 -0.17 -0.04 2.34 2.26 3mgbB1 GLU 151 HG3 0.01 -0.07 -0.42 -0.04 2.34 1.83 3mgbB1 SER 152 H -0.01 0.12 0.14 -0.55 8.46 8.17 3mgbB1 SER 152 HA -0.02 -0.02 0.34 -0.75 4.49 4.04 3mgbB1 SER 152 HB2 -0.08 0.29 -0.01 -0.04 3.95 4.11 3mgbB1 SER 152 HB3 -0.07 -0.05 0.24 -0.04 3.93 4.01 3mgbB1 SER 153 H 0.02 0.10 -0.26 -0.55 8.46 7.78 3mgbB1 SER 153 HA 0.02 0.14 0.40 -0.75 4.49 4.30 3mgbB1 SER 153 HB2 0.10 -0.04 -0.11 -0.04 3.95 3.86 3mgbB1 SER 153 HB3 0.20 0.13 -0.10 -0.04 3.93 4.12 3mgbB1 SER 154 H 0.03 -0.06 -0.19 -0.55 8.46 7.69 3mgbB1 SER 154 HA 0.05 0.27 0.39 -0.75 4.49 4.44 3mgbB1 SER 154 HB2 0.02 0.07 0.03 -0.04 3.95 4.03 3mgbB1 SER 154 HB3 0.03 -0.01 0.06 -0.04 3.93 3.96 3mgbB1 ASP 155 H -0.03 0.02 -0.73 -0.55 8.40 7.10 3mgbB1 ASP 155 HA -0.04 0.12 0.56 -0.75 4.63 4.52 3mgbB1 ASP 155 HB2 -0.08 0.17 0.16 -0.04 2.71 2.91 3mgbB1 ASP 155 HB3 -0.09 0.01 -0.04 -0.04 2.70 2.54 3mgbB1 ARG 156 H -0.18 0.40 0.10 -0.55 8.46 8.22 3mgbB1 ARG 156 HA -0.34 -0.01 0.30 -0.75 4.34 3.53 3mgbB1 ARG 156 HB2 -0.44 0.06 0.13 -0.04 1.90 1.61 3mgbB1 ARG 156 HB3 -1.36 0.04 -0.08 -0.04 1.80 0.36 3mgbB1 ARG 156 HG2 -0.51 0.01 -0.04 -0.04 1.67 1.09 3mgbB1 ARG 156 HG3 -0.33 -0.09 -0.01 -0.04 1.67 1.20 3mgbB1 ARG 156 HD2 -0.45 0.19 -0.05 -0.04 3.22 2.87 3mgbB1 ARG 156 HD3 -0.59 0.08 -0.39 -0.04 3.22 2.28 3mgbB1 PHE 157 H -0.04 0.28 -0.25 -0.55 8.34 7.77 3mgbB1 PHE 157 HA 0.08 0.30 0.94 -0.75 4.62 5.18 3mgbB1 PHE 157 HB2 0.11 -0.02 0.09 -0.04 3.15 3.29 3mgbB1 PHE 157 HB3 0.17 0.04 0.03 -0.04 3.06 3.25 3mgbB1 PHE 157 HD2 0.12 0.09 -0.08 -0.04 7.28 7.37 3mgbB1 PHE 157 HE2 -0.22 -0.02 -0.14 -0.04 7.38 6.96 3mgbB1 PHE 157 HZ -0.55 -0.07 -0.07 -0.04 7.32 6.59 3mgbB1 PRO 158 HA 0.07 0.09 0.26 -0.51 4.44 4.35 3mgbB1 PRO 158 HB2 0.05 -0.06 -0.02 -0.04 2.28 2.20 3mgbB1 PRO 158 HB3 0.03 0.04 0.12 -0.04 2.02 2.17 3mgbB1 PRO 158 HG2 0.08 0.02 0.02 -0.04 2.03 2.10 3mgbB1 PRO 158 HG3 0.03 -0.06 0.02 -0.04 2.03 1.98 3mgbB1 PRO 158 HD2 0.13 0.32 0.19 -0.04 3.68 4.27 3mgbB1 PRO 158 HD3 0.01 0.34 -0.38 -0.04 3.65 3.58 3mgbB1 ASN 159 H 0.15 0.21 -0.36 -0.55 8.53 7.99 3mgbB1 ASN 159 HA 0.07 0.05 0.76 -0.75 4.76 4.88 3mgbB1 ASN 159 HB2 0.10 0.28 0.09 -0.04 2.88 3.31 3mgbB1 ASN 159 HB3 0.06 -0.07 0.17 -0.04 2.79 2.91 3mgbB1 ASN 159 HD21 0.06 -0.17 0.04 -0.04 7.03 6.92 3mgbB1 ASN 159 HD22 0.08 0.38 0.18 -0.04 7.74 8.34 3mgbB1 ALA 160 H 0.16 0.48 -0.16 -0.55 8.40 8.34 3mgbB1 ALA 160 HA 0.08 0.37 0.76 -0.75 4.34 4.79 3mgbB1 ALA 160 HB3 0.19 0.01 -0.35 -0.04 1.41 1.22 3mgbB1 ASP 161 H 0.06 0.47 0.31 -0.55 8.40 8.69 3mgbB1 ASP 161 HA 0.17 0.07 0.80 -0.75 4.63 4.91 3mgbB1 ASP 161 HB2 0.05 0.07 0.11 -0.04 2.71 2.89 3mgbB1 ASP 161 HB3 0.31 -0.08 0.09 -0.04 2.70 2.98 3mgbB1 VAL 162 H 0.23 0.17 0.16 -0.55 8.24 8.26 3mgbB1 VAL 162 HA 0.31 0.28 1.05 -0.75 4.13 5.02 3mgbB1 VAL 162 HB 0.12 -0.09 0.06 -0.04 2.12 2.18 3mgbB1 VAL 162 HG13 0.13 -0.01 -0.12 -0.04 0.97 0.94 3mgbB1 VAL 162 HG23 0.21 0.01 -0.24 -0.04 0.95 0.89 3mgbB1 LEU 163 H -0.22 0.76 0.39 -0.55 8.37 8.75 3mgbB1 LEU 163 HA -0.24 0.12 0.88 -0.75 4.35 4.35 3mgbB1 LEU 163 HB2 -1.49 0.05 -0.06 -0.04 1.64 0.10 3mgbB1 LEU 163 HB3 -1.30 0.01 0.12 -0.04 1.64 0.42 3mgbB1 LEU 163 HG -0.26 -0.03 -0.37 -0.04 1.64 0.94 3mgbB1 LEU 163 HD13 -0.17 -0.02 0.04 -0.04 0.93 0.74 3mgbB1 LEU 163 HD23 -0.30 -0.01 -0.14 -0.04 0.89 0.40 3mgbB1 THR 164 H -0.03 0.19 0.16 -0.55 8.28 8.05 3mgbB1 THR 164 HA 0.07 0.35 1.13 -0.75 4.39 5.19 3mgbB1 THR 164 HB 0.17 -0.04 0.10 -0.04 4.32 4.51 3mgbB1 THR 164 HG23 0.17 -0.02 -0.17 -0.04 1.22 1.16 3mgbB1 MET 165 H 0.00 0.70 0.35 -0.55 8.47 8.98 3mgbB1 MET 165 HA 0.05 0.17 0.95 -0.75 4.52 4.93 3mgbB1 MET 165 HB2 -0.04 0.07 -0.17 -0.04 2.15 1.98 3mgbB1 MET 165 HB3 -0.02 -0.00 -0.04 -0.04 2.03 1.93 3mgbB1 MET 165 HG2 0.02 0.04 -0.26 -0.04 2.63 2.38 3mgbB1 MET 165 HG3 0.02 -0.10 0.09 -0.04 2.56 2.52 3mgbB1 MET 165 HE3 -0.04 0.02 -0.05 -0.04 2.10 1.99 3mgbB1 ARG 166 H 0.10 0.17 0.16 -0.55 8.46 8.34 3mgbB1 ARG 166 HA 0.17 0.23 0.82 -0.75 4.34 4.81 3mgbB1 ARG 166 HB2 0.14 -0.12 0.18 -0.04 1.90 2.07 3mgbB1 ARG 166 HB3 0.27 -0.10 0.12 -0.04 1.80 2.05 3mgbB1 ARG 166 HG2 0.27 0.03 -0.01 -0.04 1.67 1.92 3mgbB1 ARG 166 HG3 0.23 0.05 0.05 -0.04 1.67 1.96 3mgbB1 ARG 166 HD2 0.17 0.04 0.07 -0.04 3.22 3.46 3mgbB1 ARG 166 HD3 0.17 0.09 0.05 -0.04 3.22 3.48 3mgbB1 TYR 167 H 0.30 0.91 0.48 -0.55 8.29 9.43 3mgbB1 TYR 167 HA 0.17 0.09 0.49 -0.75 4.56 4.57 3mgbB1 TYR 167 HB2 0.12 0.29 0.14 -0.04 3.06 3.57 3mgbB1 TYR 167 HB3 0.14 -0.17 0.28 -0.04 2.98 3.19 3mgbB1 TYR 167 HD2 0.23 0.00 -0.01 -0.04 7.15 7.32 3mgbB1 TYR 167 HE2 0.14 0.07 -0.04 -0.04 6.85 6.97 3mgbB1 GLU 168 H 0.28 0.11 -0.09 -0.55 8.60 8.35 3mgbB1 GLU 168 HA -0.08 0.10 0.34 -0.75 4.29 3.90 3mgbB1 GLU 168 HB2 0.16 0.03 0.08 -0.04 2.09 2.32 3mgbB1 GLU 168 HB3 -0.11 0.07 0.03 -0.04 1.99 1.94 3mgbB1 GLU 168 HG2 0.01 0.05 0.07 -0.04 2.34 2.43 3mgbB1 GLU 168 HG3 0.22 0.06 0.06 -0.04 2.34 2.63 3mgbB1 ASP 169 H 0.08 0.14 -0.27 -0.55 8.40 7.80 3mgbB1 ASP 169 HA 0.01 0.09 0.56 -0.75 4.63 4.54 3mgbB1 ASP 169 HB2 0.04 0.06 0.13 -0.04 2.71 2.90 3mgbB1 ASP 169 HB3 0.02 0.03 0.04 -0.04 2.70 2.75 3mgbB1 LEU 170 H 0.02 0.48 -0.16 -0.55 8.37 8.16 3mgbB1 LEU 170 HA -0.04 0.01 0.32 -0.75 4.35 3.88 3mgbB1 LEU 170 HB2 0.00 0.17 0.19 -0.04 1.64 1.96 3mgbB1 LEU 170 HB3 -0.40 -0.02 -0.09 -0.04 1.64 1.09 3mgbB1 LEU 170 HG -0.08 -0.00 -0.09 -0.04 1.64 1.43 3mgbB1 LEU 170 HD13 -0.22 -0.00 -0.09 -0.04 0.93 0.58 3mgbB1 LEU 170 HD23 -0.27 -0.01 -0.09 -0.04 0.89 0.49 3mgbB1 LYS 171 H -0.00 0.46 -0.18 -0.55 8.42 8.15 3mgbB1 LYS 171 HA 0.24 0.00 0.36 -0.75 4.32 4.17 3mgbB1 LYS 171 HB2 -0.31 0.04 0.09 -0.04 1.87 1.65 3mgbB1 LYS 171 HB3 -0.10 0.09 0.06 -0.04 1.79 1.80 3mgbB1 LYS 171 HG2 -0.11 -0.01 -0.02 -0.04 1.46 1.29 3mgbB1 LYS 171 HG3 -0.14 -0.03 0.07 -0.04 1.46 1.32 3mgbB1 LYS 171 HD2 -0.54 -0.06 -0.00 -0.04 1.69 1.05 3mgbB1 LYS 171 HD3 -0.34 -0.01 -0.00 -0.04 1.68 1.28 3mgbB1 LYS 171 HE2 -0.20 -0.06 0.02 -0.04 2.99 2.70 3mgbB1 LYS 171 HE3 -0.04 -0.03 0.11 -0.04 2.99 2.98 3mgbB1 GLY 172 H 0.00 0.29 -0.34 -0.55 8.43 7.84 3mgbB1 GLY 172 HA2 -0.01 -0.00 0.38 -0.51 4.01 3.87 3mgbB1 GLY 172 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.78 3mgbB1 ASP 173 H 0.03 0.47 -0.34 -0.55 8.40 8.01 3mgbB1 ASP 173 HA 0.03 0.12 0.58 -0.75 4.63 4.60 3mgbB1 ASP 173 HB2 0.01 0.12 -0.18 -0.04 2.71 2.62 3mgbB1 ASP 173 HB3 0.01 -0.02 0.14 -0.04 2.70 2.79 3mgbB1 PRO 174 HA -0.01 0.11 0.40 -0.51 4.44 4.42 3mgbB1 PRO 174 HB2 0.08 -0.05 0.01 -0.04 2.28 2.28 3mgbB1 PRO 174 HB3 0.13 0.04 0.05 -0.04 2.02 2.19 3mgbB1 PRO 174 HG2 0.13 -0.02 0.05 -0.04 2.03 2.15 3mgbB1 PRO 174 HG3 0.24 0.18 0.08 -0.04 2.03 2.49 3mgbB1 PRO 174 HD2 0.06 0.00 0.10 -0.04 3.68 3.80 3mgbB1 PRO 174 HD3 0.07 0.32 -0.24 -0.04 3.65 3.76 3mgbB1 VAL 175 H 0.04 0.14 -0.17 -0.55 8.24 7.71 3mgbB1 VAL 175 HA 0.08 0.12 0.27 -0.75 4.13 3.84 3mgbB1 VAL 175 HB 0.04 -0.02 0.06 -0.04 2.12 2.15 3mgbB1 VAL 175 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 3mgbB1 VAL 175 HG23 0.05 0.02 -0.02 -0.04 0.95 0.96 3mgbB1 ALA 176 H 0.02 0.10 -0.12 -0.55 8.40 7.85 3mgbB1 ALA 176 HA 0.00 0.05 0.42 -0.75 4.34 4.06 3mgbB1 ALA 176 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 3mgbB1 ARG 177 H 0.01 0.58 -0.17 -0.55 8.46 8.32 3mgbB1 ARG 177 HA -0.02 0.05 0.34 -0.75 4.34 3.97 3mgbB1 ARG 177 HB2 -0.03 0.05 0.02 -0.04 1.90 1.91 3mgbB1 ARG 177 HB3 -0.02 -0.06 -0.08 -0.04 1.80 1.59 3mgbB1 ARG 177 HG2 0.00 0.19 0.05 -0.04 1.67 1.87 3mgbB1 ARG 177 HG3 -0.00 0.11 -0.53 -0.04 1.67 1.20 3mgbB1 ARG 177 HD2 0.01 -0.03 -0.08 -0.04 3.22 3.08 3mgbB1 ARG 177 HD3 -0.00 -0.04 -0.08 -0.04 3.22 3.05 3mgbB1 PHE 178 H 0.08 0.74 -0.01 -0.55 8.34 8.60 3mgbB1 PHE 178 HA -0.16 0.02 0.42 -0.75 4.62 4.15 3mgbB1 PHE 178 HB2 -0.21 0.01 0.11 -0.04 3.15 3.02 3mgbB1 PHE 178 HB3 -0.12 0.03 0.08 -0.04 3.06 3.01 3mgbB1 PHE 178 HD2 -0.16 -0.03 -0.05 -0.04 7.28 7.01 3mgbB1 PHE 178 HE2 -0.11 0.05 -0.10 -0.04 7.38 7.18 3mgbB1 PHE 178 HZ -0.07 0.10 -0.37 -0.04 7.32 6.93 3mgbB1 SER 179 H -0.01 0.55 -0.23 -0.55 8.46 8.22 3mgbB1 SER 179 HA -0.27 -0.01 0.42 -0.75 4.49 3.89 3mgbB1 SER 179 HB2 -0.03 0.00 0.11 -0.04 3.95 3.99 3mgbB1 SER 179 HB3 -0.04 0.17 0.13 -0.04 3.93 4.14 3mgbB1 GLU 180 H -0.08 0.38 -0.30 -0.55 8.60 8.05 3mgbB1 GLU 180 HA -0.05 0.01 0.41 -0.75 4.29 3.90 3mgbB1 GLU 180 HB2 -0.05 0.18 0.16 -0.04 2.09 2.34 3mgbB1 GLU 180 HB3 -0.04 -0.03 0.00 -0.04 1.99 1.88 3mgbB1 GLU 180 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.26 3mgbB1 GLU 180 HG3 -0.03 0.13 0.10 -0.04 2.34 2.50 3mgbB1 ILE 181 H -0.15 0.40 -0.18 -0.55 8.25 7.77 3mgbB1 ILE 181 HA -0.03 0.02 0.39 -0.75 4.18 3.81 3mgbB1 ILE 181 HB -0.29 0.12 0.18 -0.04 1.89 1.85 3mgbB1 ILE 181 HG12 -0.05 -0.02 -0.05 -0.04 1.49 1.32 3mgbB1 ILE 181 HG13 -0.06 0.15 0.00 -0.04 1.21 1.26 3mgbB1 ILE 181 HG23 -0.05 -0.01 -0.19 -0.04 0.93 0.65 3mgbB1 ILE 181 HD13 0.03 -0.03 -0.10 -0.04 0.88 0.73 3mgbB1 VAL 182 H -0.55 0.62 -0.10 -0.55 8.24 7.66 3mgbB1 VAL 182 HA -0.36 0.05 0.29 -0.75 4.13 3.36 3mgbB1 VAL 182 HB -0.64 0.02 0.11 -0.04 2.12 1.56 3mgbB1 VAL 182 HG13 -0.59 -0.00 -0.21 -0.04 0.97 0.12 3mgbB1 VAL 182 HG23 -1.42 0.01 -0.05 -0.04 0.95 -0.54 3mgbB1 GLU 183 H -0.18 0.58 -0.10 -0.55 8.60 8.36 3mgbB1 GLU 183 HA -0.07 -0.01 0.44 -0.75 4.29 3.89 3mgbB1 GLU 183 HB2 -0.07 -0.03 0.11 -0.04 2.09 2.06 3mgbB1 GLU 183 HB3 -0.03 0.10 0.13 -0.04 1.99 2.15 3mgbB1 GLU 183 HG2 -0.01 -0.06 -0.03 -0.04 2.34 2.20 3mgbB1 GLU 183 HG3 -0.00 0.06 -0.19 -0.04 2.34 2.17 3mgbB1 PHE 184 H 0.08 0.51 -0.26 -0.55 8.34 8.13 3mgbB1 PHE 184 HA -0.04 -0.01 0.39 -0.75 4.62 4.21 3mgbB1 PHE 184 HB2 -0.04 -0.08 0.07 -0.04 3.15 3.06 3mgbB1 PHE 184 HB3 -0.07 0.10 0.17 -0.04 3.06 3.22 3mgbB1 PHE 184 HD2 -0.02 -0.00 -0.11 -0.04 7.28 7.10 3mgbB1 PHE 184 HE2 0.03 -0.08 -0.41 -0.04 7.38 6.88 3mgbB1 PHE 184 HZ 0.06 0.12 -0.26 -0.04 7.32 7.20 3mgbB1 LEU 185 H -0.02 0.48 -0.15 -0.55 8.37 8.14 3mgbB1 LEU 185 HA -0.33 0.01 0.20 -0.75 4.35 3.49 3mgbB1 LEU 185 HB2 -0.09 0.01 0.02 -0.04 1.64 1.55 3mgbB1 LEU 185 HB3 -0.08 -0.01 -0.06 -0.04 1.64 1.45 3mgbB1 LEU 185 HG 0.17 0.11 -0.02 -0.04 1.64 1.86 3mgbB1 LEU 185 HD13 -0.00 -0.04 -0.14 -0.04 0.93 0.70 3mgbB1 LEU 185 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.76 3mgbB1 ASP 186 H -0.12 0.26 -0.54 -0.55 8.40 7.46 3mgbB1 ASP 186 HA -0.07 -0.06 0.30 -0.75 4.63 4.04 3mgbB1 ASP 186 HB2 -0.14 0.05 -0.11 -0.04 2.71 2.47 3mgbB1 ASP 186 HB3 -0.14 0.22 -0.04 -0.04 2.70 2.71 3mgbB1 LEU 187 H -0.03 0.14 -0.07 -0.55 8.37 7.86 3mgbB1 LEU 187 HA -0.02 0.24 0.60 -0.75 4.35 4.41 3mgbB1 LEU 187 HB2 0.12 -0.02 0.01 -0.04 1.64 1.70 3mgbB1 LEU 187 HB3 0.06 0.00 0.14 -0.04 1.64 1.81 3mgbB1 LEU 187 HG -0.04 -0.04 -0.21 -0.04 1.64 1.31 3mgbB1 LEU 187 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.87 3mgbB1 LEU 187 HD23 -0.03 0.05 -0.19 -0.04 0.89 0.68 3mgbB1 GLY 188 H -0.01 0.02 -0.52 -0.55 8.43 7.36 3mgbB1 GLY 188 HA2 -0.01 -0.07 0.31 -0.51 4.01 3.73 3mgbB1 GLY 188 HA3 -0.00 0.14 0.51 -0.51 4.01 4.15 3mgbB1 GLY 189 H -0.00 0.04 0.06 -0.55 8.43 7.98 3mgbB1 GLY 189 HA2 0.00 -0.05 0.36 -0.51 4.01 3.81 3mgbB1 GLY 189 HA3 0.01 0.14 0.42 -0.51 4.01 4.06 3mgbB1 PRO 190 HA 0.01 0.05 0.47 -0.51 4.44 4.45 3mgbB1 PRO 190 HB2 0.01 -0.02 -0.09 -0.04 2.28 2.14 3mgbB1 PRO 190 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 3mgbB1 PRO 190 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 3mgbB1 PRO 190 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 3mgbB1 PRO 190 HD2 0.00 0.11 0.19 -0.04 3.68 3.94 3mgbB1 PRO 190 HD3 0.00 0.09 0.17 -0.04 3.65 3.87 3mgbB1 VAL 191 H 0.01 0.11 0.11 -0.55 8.24 7.92 3mgbB1 VAL 191 HA 0.11 0.21 0.63 -0.75 4.13 4.33 3mgbB1 VAL 191 HB -0.02 -0.06 0.12 -0.04 2.12 2.12 3mgbB1 VAL 191 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.65 3mgbB1 VAL 191 HG23 -0.04 0.04 -0.15 -0.04 0.95 0.76 3mgbB1 ASP 192 H 0.12 0.30 0.10 -0.55 8.40 8.37 3mgbB1 ASP 192 HA 0.04 0.10 0.63 -0.75 4.63 4.64 3mgbB1 ASP 192 HB2 0.04 0.17 0.05 -0.04 2.71 2.92 3mgbB1 ASP 192 HB3 0.06 -0.01 0.15 -0.04 2.70 2.87 3mgbB1 ILE 193 H 0.03 0.24 0.19 -0.55 8.25 8.16 3mgbB1 ILE 193 HA 0.04 0.11 0.32 -0.75 4.18 3.90 3mgbB1 ILE 193 HB 0.02 0.10 0.13 -0.04 1.89 2.09 3mgbB1 ILE 193 HG12 0.02 0.04 -0.01 -0.04 1.49 1.50 3mgbB1 ILE 193 HG13 0.03 -0.05 -0.07 -0.04 1.21 1.09 3mgbB1 ILE 193 HG23 0.02 0.01 -0.02 -0.04 0.93 0.90 3mgbB1 ILE 193 HD13 0.02 -0.00 0.01 -0.04 0.88 0.87 3mgbB1 GLU 194 H 0.04 0.12 -0.17 -0.55 8.60 8.04 3mgbB1 GLU 194 HA 0.04 0.07 0.43 -0.75 4.29 4.08 3mgbB1 GLU 194 HB2 0.03 0.01 0.04 -0.04 2.09 2.12 3mgbB1 GLU 194 HB3 0.03 0.07 -0.01 -0.04 1.99 2.04 3mgbB1 GLU 194 HG2 0.02 -0.04 0.04 -0.04 2.34 2.33 3mgbB1 GLU 194 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 3mgbB1 ASP 195 H 0.09 0.28 -0.37 -0.55 8.40 7.84 3mgbB1 ASP 195 HA 0.09 0.09 0.53 -0.75 4.63 4.58 3mgbB1 ASP 195 HB2 0.16 0.08 0.09 -0.04 2.71 3.00 3mgbB1 ASP 195 HB3 0.06 0.13 0.05 -0.04 2.70 2.89 3mgbB1 ILE 196 H 0.15 0.28 -0.13 -0.55 8.25 8.00 3mgbB1 ILE 196 HA 0.28 0.13 0.52 -0.75 4.18 4.35 3mgbB1 ILE 196 HB 0.07 0.07 0.16 -0.04 1.89 2.14 3mgbB1 ILE 196 HG12 0.06 0.13 -0.08 -0.04 1.49 1.55 3mgbB1 ILE 196 HG13 -0.06 -0.03 -0.06 -0.04 1.21 1.02 3mgbB1 ILE 196 HG23 0.14 -0.01 -0.09 -0.04 0.93 0.94 3mgbB1 ILE 196 HD13 -0.38 0.02 -0.13 -0.04 0.88 0.36 3mgbB1 ARG 197 H 0.09 0.58 -0.15 -0.55 8.46 8.43 3mgbB1 ARG 197 HA 0.07 -0.04 0.30 -0.75 4.34 3.90 3mgbB1 ARG 197 HB2 0.05 0.12 0.14 -0.04 1.90 2.17 3mgbB1 ARG 197 HB3 0.05 0.13 0.06 -0.04 1.80 2.00 3mgbB1 ARG 197 HG2 0.04 -0.01 -0.02 -0.04 1.67 1.63 3mgbB1 ARG 197 HG3 0.04 -0.07 0.03 -0.04 1.67 1.63 3mgbB1 ARG 197 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 3mgbB1 ARG 197 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.18 3mgbB1 ARG 198 H 0.08 0.45 -0.19 -0.55 8.46 8.24 3mgbB1 ARG 198 HA 0.04 -0.01 0.46 -0.75 4.34 4.07 3mgbB1 ARG 198 HB2 0.04 0.00 0.09 -0.04 1.90 1.99 3mgbB1 ARG 198 HB3 0.06 0.06 0.11 -0.04 1.80 1.99 3mgbB1 ARG 198 HG2 0.03 0.04 -0.25 -0.04 1.67 1.45 3mgbB1 ARG 198 HG3 0.02 -0.07 -0.00 -0.04 1.67 1.57 3mgbB1 ARG 198 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 3mgbB1 ARG 198 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.10 3mgbB1 ALA 199 H 0.14 0.52 -0.31 -0.55 8.40 8.20 3mgbB1 ALA 199 HA 0.05 0.04 0.31 -0.75 4.34 3.98 3mgbB1 ALA 199 HB3 0.20 0.06 0.03 -0.04 1.41 1.65 3mgbB1 VAL 200 H 0.03 0.58 -0.20 -0.55 8.24 8.10 3mgbB1 VAL 200 HA -0.12 0.04 0.40 -0.75 4.13 3.70 3mgbB1 VAL 200 HB 0.04 0.10 0.08 -0.04 2.12 2.30 3mgbB1 VAL 200 HG13 0.07 -0.04 -0.22 -0.04 0.97 0.74 3mgbB1 VAL 200 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.72 3mgbB1 ALA 201 H 0.03 0.59 -0.14 -0.55 8.40 8.33 3mgbB1 ALA 201 HA 0.04 -0.05 0.42 -0.75 4.34 3.99 3mgbB1 ALA 201 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 3mgbB1 ALA 202 H 0.02 0.55 -0.28 -0.55 8.40 8.14 3mgbB1 ALA 202 HA 0.00 -0.01 0.46 -0.75 4.34 4.04 3mgbB1 ALA 202 HB3 0.00 0.02 0.07 -0.04 1.41 1.47 3mgbB1 SER 203 H 0.05 0.38 -0.80 -0.55 8.46 7.55 3mgbB1 SER 203 HA 0.07 0.17 0.84 -0.75 4.49 4.82 3mgbB1 SER 203 HB2 0.11 0.02 0.03 -0.04 3.95 4.07 3mgbB1 SER 203 HB3 0.24 -0.12 0.09 -0.04 3.93 4.10 3mgbB1 THR 204 H 0.06 0.28 -0.10 -0.55 8.28 7.97 3mgbB1 THR 204 HA 0.07 0.12 0.42 -0.75 4.39 4.25 3mgbB1 THR 204 HB -0.02 -0.14 0.18 -0.04 4.32 4.30 3mgbB1 THR 204 HG23 0.04 0.07 0.11 -0.04 1.22 1.40 3mgbB1 LEU 205 H -0.14 0.18 0.15 -0.55 8.37 8.02 3mgbB1 LEU 205 HA -0.16 0.10 0.41 -0.75 4.35 3.95 3mgbB1 LEU 205 HB2 -0.11 -0.04 0.13 -0.04 1.64 1.58 3mgbB1 LEU 205 HB3 -0.10 0.07 -0.01 -0.04 1.64 1.55 3mgbB1 LEU 205 HG -0.37 -0.01 0.04 -0.04 1.64 1.25 3mgbB1 LEU 205 HD13 -0.17 0.02 0.01 -0.04 0.93 0.75 3mgbB1 LEU 205 HD23 -0.19 0.04 -0.11 -0.04 0.89 0.59 3mgbB1 GLU 206 H -0.05 0.08 -0.19 -0.55 8.60 7.89 3mgbB1 GLU 206 HA -0.04 0.09 0.32 -0.75 4.29 3.90 3mgbB1 GLU 206 HB2 -0.03 0.00 0.06 -0.04 2.09 2.08 3mgbB1 GLU 206 HB3 -0.03 0.06 -0.00 -0.04 1.99 1.98 3mgbB1 ARG 207 H -0.03 0.06 -0.25 -0.55 8.46 7.69 3mgbB1 ARG 207 HA -0.04 0.03 0.38 -0.75 4.34 3.96 3mgbB1 ARG 207 HB2 -0.01 0.05 -0.18 -0.04 1.90 1.72 3mgbB1 ARG 207 HB3 -0.03 0.18 -0.02 -0.04 1.80 1.90 3mgbB1 ARG 207 HG2 -0.01 -0.19 0.04 -0.04 1.67 1.47 3mgbB1 ARG 207 HG3 -0.00 0.23 0.06 -0.04 1.67 1.92 3mgbB1 ARG 207 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.17 3mgbB1 ARG 207 HD3 -0.02 0.05 0.01 -0.04 3.22 3.22 3mgbB1 MET 208 H -0.04 0.52 -0.40 -0.55 8.47 8.00 3mgbB1 MET 208 HA -0.14 0.08 0.41 -0.75 4.52 4.12 3mgbB1 MET 208 HB2 -0.03 0.05 0.04 -0.04 2.15 2.18 3mgbB1 MET 208 HB3 0.02 -0.12 -0.04 -0.04 2.03 1.84 3mgbB1 MET 208 HG2 -0.00 -0.00 -0.09 -0.04 2.63 2.50 3mgbB1 MET 208 HG3 0.04 0.26 -0.17 -0.04 2.56 2.65 3mgbB1 MET 208 HE3 0.27 -0.04 -0.19 -0.04 2.10 2.10 3mgbB1 ARG 209 H -0.05 0.67 -0.06 -0.55 8.46 8.47 3mgbB1 ARG 209 HA -0.01 -0.02 0.58 -0.75 4.34 4.14 3mgbB1 ARG 209 HB2 -0.03 0.11 0.16 -0.04 1.90 2.10 3mgbB1 ARG 209 HB3 -0.02 -0.05 0.04 -0.04 1.80 1.72 3mgbB1 ARG 209 HG2 -0.00 0.01 0.06 -0.04 1.67 1.70 3mgbB1 ARG 209 HG3 -0.03 0.16 0.06 -0.04 1.67 1.82 3mgbB1 ARG 209 HD2 -0.03 -0.06 -0.07 -0.04 3.22 3.02 3mgbB1 ARG 209 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.11 3mgbB1 GLU 210 H -0.07 0.53 -0.22 -0.55 8.60 8.30 3mgbB1 GLU 210 HA -0.06 -0.03 0.47 -0.75 4.29 3.92 3mgbB1 GLU 210 HB2 -0.07 0.24 0.18 -0.04 2.09 2.40 3mgbB1 GLU 210 HB3 -0.06 -0.05 0.04 -0.04 1.99 1.88 3mgbB1 GLU 210 HG2 -0.04 -0.07 0.02 -0.04 2.34 2.22 3mgbB1 GLU 210 HG3 -0.04 0.13 0.07 -0.04 2.34 2.46 3mgbB1 LEU 211 H -0.16 0.54 -0.11 -0.55 8.37 8.10 3mgbB1 LEU 211 HA -0.24 0.27 0.47 -0.75 4.35 4.10 3mgbB1 LEU 211 HB2 -0.24 0.18 -0.02 -0.04 1.64 1.53 3mgbB1 LEU 211 HB3 -0.43 0.05 0.07 -0.04 1.64 1.29 3mgbB1 LEU 211 HG -0.43 0.01 -0.63 -0.04 1.64 0.55 3mgbB1 LEU 211 HD13 -0.22 0.07 -0.44 -0.04 0.93 0.30 3mgbB1 LEU 211 HD23 -1.44 -0.04 -0.45 -0.04 0.89 -1.08 3mgbB1 GLU 212 H -0.24 0.52 -0.33 -0.55 8.60 8.00 3mgbB1 GLU 212 HA -0.34 -0.04 0.38 -0.75 4.29 3.54 3mgbB1 GLU 212 HB2 0.07 -0.00 0.14 -0.04 2.09 2.26 3mgbB1 GLU 212 HB3 0.02 0.18 0.24 -0.04 1.99 2.39 3mgbB1 GLU 212 HG2 0.16 0.06 -0.13 -0.04 2.34 2.39 3mgbB1 GLU 212 HG3 0.43 -0.02 0.03 -0.04 2.34 2.75 3mgbB1 LYS 213 H -0.05 0.60 0.00 -0.55 8.42 8.42 3mgbB1 LYS 213 HA 0.01 0.01 0.45 -0.75 4.32 4.03 3mgbB1 LYS 213 HB2 -0.04 0.07 0.20 -0.04 1.87 2.06 3mgbB1 LYS 213 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 3mgbB1 ARG 214 H -0.08 0.78 -0.00 -0.55 8.46 8.60 3mgbB1 ARG 214 HA -0.04 -0.04 0.41 -0.75 4.34 3.92 3mgbB1 ARG 214 HB2 -0.08 0.05 0.17 -0.04 1.90 2.00 3mgbB1 ARG 214 HB3 -0.12 0.23 0.22 -0.04 1.80 2.09 3mgbB1 ARG 214 HG2 -0.06 -0.04 -0.13 -0.04 1.67 1.40 3mgbB1 ARG 214 HG3 -0.04 -0.08 0.04 -0.04 1.67 1.55 3mgbB1 ARG 214 HD2 -0.04 -0.06 -0.03 -0.04 3.22 3.05 3mgbB1 ARG 214 HD3 -0.04 -0.05 0.01 -0.04 3.22 3.09 3mgbB1 SER 215 H -0.17 0.73 -0.14 -0.55 8.46 8.34 3mgbB1 SER 215 HA -0.01 -0.11 0.48 -0.75 4.49 4.09 3mgbB1 SER 215 HB2 -0.14 0.24 0.17 -0.04 3.95 4.17 3mgbB1 SER 215 HB3 0.29 0.02 -0.14 -0.04 3.93 4.06 3mgbB1 GLU 216 H 0.04 0.52 -0.23 -0.55 8.60 8.38 3mgbB1 GLU 216 HA 0.09 0.03 0.52 -0.75 4.29 4.17 3mgbB1 GLU 216 HB2 0.07 0.16 0.23 -0.04 2.09 2.51 3mgbB1 GLU 216 HB3 0.04 -0.01 0.04 -0.04 1.99 2.02 3mgbB1 GLN 217 H 0.01 0.49 -0.07 -0.55 8.47 8.35 3mgbB1 GLN 217 HA 0.01 0.07 0.55 -0.75 4.36 4.24 3mgbB1 GLN 217 HB2 -0.00 0.06 0.03 -0.04 2.15 2.20 3mgbB1 GLN 217 HB3 0.00 -0.06 0.13 -0.04 2.02 2.04 3mgbB1 GLN 217 HG2 0.00 -0.07 0.01 -0.04 2.40 2.30 3mgbB1 GLN 217 HG3 0.00 0.29 0.10 -0.04 2.39 2.74 3mgbB1 GLN 217 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 3mgbB1 GLN 217 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 3mgbB1 GLN 218 H 0.02 0.20 -0.33 -0.55 8.47 7.82 3mgbB1 GLN 218 HA 0.01 0.18 0.88 -0.75 4.36 4.68 3mgbB1 GLN 218 HB2 0.01 -0.09 0.07 -0.04 2.15 2.10 3mgbB1 GLN 218 HB3 0.01 -0.04 0.09 -0.04 2.02 2.04 3mgbB1 GLN 218 HG2 -0.00 0.00 -0.08 -0.04 2.40 2.28 3mgbB1 GLN 218 HG3 -0.01 0.10 -0.12 -0.04 2.39 2.32 3mgbB1 GLN 218 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.82 3mgbB1 GLN 218 HE22 -0.02 -0.00 -0.04 -0.04 7.69 7.59 3mgbB1 GLY 219 H 0.04 0.19 -0.09 -0.55 8.43 8.03 3mgbB1 GLY 219 HA2 0.07 0.07 0.42 -0.51 4.01 4.06 3mgbB1 GLY 219 HA3 0.04 0.01 0.57 -0.51 4.01 4.12 3mgbB1 GLY 220 H 0.06 0.30 -0.02 -0.55 8.43 8.23 3mgbB1 GLY 220 HA2 0.05 0.12 0.23 -0.51 4.01 3.90 3mgbB1 GLY 220 HA3 0.05 -0.09 0.35 -0.51 4.01 3.80 3mgbB1 GLY 221 H 0.10 0.80 -0.40 -0.55 8.43 8.37 3mgbB1 GLY 221 HA2 0.07 0.07 0.28 -0.51 4.01 3.92 3mgbB1 GLY 221 HA3 0.18 0.02 0.79 -0.51 4.01 4.49 3mgbB1 SER 222 H -0.08 0.30 0.13 -0.55 8.46 8.27 3mgbB1 SER 222 HA -0.33 0.15 0.54 -0.75 4.49 4.10 3mgbB1 SER 222 HB2 -0.07 0.09 -0.09 -0.04 3.95 3.84 3mgbB1 SER 222 HB3 -0.13 0.04 -0.01 -0.04 3.93 3.80 3mgbB1 PRO 223 HA -1.26 0.09 0.39 -0.51 4.44 3.15 3mgbB1 PRO 223 HB2 -1.73 -0.00 -0.03 -0.04 2.28 0.47 3mgbB1 PRO 223 HB3 -2.94 -0.01 0.04 -0.04 2.02 -0.93 3mgbB1 PRO 223 HG2 -0.46 0.08 0.02 -0.04 2.03 1.63 3mgbB1 PRO 223 HG3 -0.58 -0.00 0.05 -0.04 2.03 1.46 3mgbB1 PRO 223 HD2 -0.42 0.17 0.17 -0.04 3.68 3.55 3mgbB1 PRO 223 HD3 -0.87 0.16 0.13 -0.04 3.65 3.03 3mgbB1 ILE 224 H -0.37 0.19 -0.30 -0.55 8.25 7.23 3mgbB1 ILE 224 HA -0.17 0.23 0.67 -0.75 4.18 4.16 3mgbB1 ARG 240 HA 0.00 -0.01 0.27 -0.75 4.34 3.85 3mgbB1 PRO 241 HA -0.01 -0.02 0.47 -0.51 4.44 4.38 3mgbB1 PRO 241 HB2 -0.01 -0.04 -0.07 -0.04 2.28 2.13 3mgbB1 PRO 241 HB3 -0.03 0.10 0.04 -0.04 2.02 2.08 3mgbB1 PRO 241 HG2 -0.02 0.22 0.14 -0.04 2.03 2.32 3mgbB1 PRO 241 HG3 -0.02 -0.01 0.10 -0.04 2.03 2.06 3mgbB1 PRO 241 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 3mgbB1 PRO 241 HD3 -0.00 0.13 0.18 -0.04 3.65 3.91 3mgbB1 GLN 242 H 0.01 0.07 0.12 -0.55 8.47 8.12 3mgbB1 GLN 242 HA 0.10 0.09 0.53 -0.75 4.36 4.32 3mgbB1 GLN 242 HB2 0.07 -0.01 0.02 -0.04 2.15 2.19 3mgbB1 GLN 242 HB3 0.03 0.05 0.09 -0.04 2.02 2.15 3mgbB1 GLN 242 HG2 -0.01 -0.07 0.07 -0.04 2.40 2.35 3mgbB1 GLN 242 HG3 -0.00 -0.00 -0.35 -0.04 2.39 1.99 3mgbB1 GLN 242 HE21 -0.03 -0.03 0.00 -0.04 6.97 6.87 3mgbB1 GLN 242 HE22 -0.04 -0.14 -0.02 -0.04 7.69 7.46 3mgbB1 PHE 243 H 0.28 0.14 0.12 -0.55 8.34 8.33 3mgbB1 PHE 243 HA 0.00 0.12 0.40 -0.75 4.62 4.39 3mgbB1 PHE 243 HB2 -0.04 0.08 0.06 -0.04 3.15 3.21 3mgbB1 PHE 243 HB3 0.22 -0.02 0.07 -0.04 3.06 3.29 3mgbB1 PHE 243 HD2 0.08 0.05 -0.19 -0.04 7.28 7.19 3mgbB1 PHE 243 HE2 0.04 -0.05 -0.07 -0.04 7.38 7.26 3mgbB1 PHE 243 HZ 0.02 -0.16 -0.01 -0.04 7.32 7.13 3mgbB1 VAL 244 H 0.28 0.09 -0.09 -0.55 8.24 7.98 3mgbB1 VAL 244 HA 0.04 0.04 0.63 -0.75 4.13 4.09 3mgbB1 VAL 244 HB 0.10 -0.00 0.09 -0.04 2.12 2.27 3mgbB1 VAL 244 HG13 -0.01 0.04 -0.13 -0.04 0.97 0.83 3mgbB1 VAL 244 HG23 0.31 -0.01 -0.19 -0.04 0.95 1.02 3mgbB1 GLY 245 H -0.11 0.09 0.04 -0.55 8.43 7.91 3mgbB1 GLY 245 HA2 -0.05 0.23 0.66 -0.51 4.01 4.33 3mgbB1 GLY 245 HA3 -0.09 -0.07 0.35 -0.51 4.01 3.69 3mgbB1 GLU 246 H -0.07 0.04 0.16 -0.55 8.60 8.19 3mgbB1 GLU 246 HA -0.06 0.30 0.89 -0.75 4.29 4.66 3mgbB1 GLU 246 HB2 -0.05 -0.06 0.09 -0.04 2.09 2.03 3mgbB1 GLU 246 HB3 -0.04 0.01 -0.01 -0.04 1.99 1.91 3mgbB1 GLU 246 HG2 -0.05 0.09 -0.03 -0.04 2.34 2.31 3mgbB1 GLU 246 HG3 -0.05 0.00 -0.09 -0.04 2.34 2.16 3mgbB1 GLY 247 H -0.06 -0.01 0.08 -0.55 8.43 7.89 3mgbB1 GLY 247 HA2 0.03 0.02 0.29 -0.51 4.01 3.84 3mgbB1 GLY 247 HA3 0.06 0.12 0.40 -0.51 4.01 4.08 3mgbB1 ARG 248 H -0.01 -0.08 -0.12 -0.55 8.46 7.70 3mgbB1 ARG 248 HA 0.05 0.14 0.29 -0.75 4.34 4.06 3mgbB1 ARG 248 HB2 -0.03 -0.06 0.01 -0.04 1.90 1.78 3mgbB1 ARG 248 HB3 0.00 0.04 0.01 -0.04 1.80 1.80 3mgbB1 ARG 248 HG2 -0.01 0.09 -0.02 -0.04 1.67 1.70 3mgbB1 ARG 248 HG3 -0.03 -0.10 -0.04 -0.04 1.67 1.46 3mgbB1 ARG 248 HD2 -0.06 -0.02 -0.01 -0.04 3.22 3.09 3mgbB1 ARG 248 HD3 -0.04 -0.00 -0.02 -0.04 3.22 3.12 3mgbB1 TYR 249 H 0.14 0.21 0.15 -0.55 8.29 8.23 3mgbB1 TYR 249 HA 0.03 0.11 1.01 -0.75 4.56 4.95 3mgbB1 TYR 249 HB2 0.07 0.09 -0.00 -0.04 3.06 3.18 3mgbB1 TYR 249 HB3 0.04 0.02 0.10 -0.04 2.98 3.10 3mgbB1 TYR 249 HD2 0.09 -0.02 0.02 -0.04 7.15 7.19 3mgbB1 TYR 249 HE2 0.21 0.00 0.03 -0.04 6.85 7.06 3mgbB1 ASP 250 H -0.45 0.09 0.15 -0.55 8.40 7.65 3mgbB1 ASP 250 HA -0.38 -0.03 0.31 -0.75 4.63 3.77 3mgbB1 ASP 250 HB2 -1.54 -0.01 -0.07 -0.04 2.71 1.05 3mgbB1 ASP 250 HB3 -0.37 0.12 -0.03 -0.04 2.70 2.38 3mgbB1 GLN 251 H -0.16 -0.04 -0.31 -0.55 8.47 7.41 3mgbB1 GLN 251 HA -0.06 0.07 0.31 -0.75 4.36 3.92 3mgbB1 GLN 251 HB2 -0.09 -0.03 -0.10 -0.04 2.15 1.90 3mgbB1 GLN 251 HB3 -0.03 0.09 -0.03 -0.04 2.02 2.01 3mgbB1 GLN 251 HG2 -0.04 0.05 -0.10 -0.04 2.40 2.26 3mgbB1 GLN 251 HG3 -0.07 -0.10 -0.37 -0.04 2.39 1.82 3mgbB1 GLN 251 HE21 -0.08 0.02 -0.05 -0.04 6.97 6.81 3mgbB1 GLN 251 HE22 -0.08 -0.01 -0.20 -0.04 7.69 7.36 3mgbB1 SER 252 H -0.01 0.10 0.20 -0.55 8.46 8.20 3mgbB1 SER 252 HA -0.05 0.12 0.54 -0.75 4.49 4.35 3mgbB1 SER 252 HB2 0.01 0.14 0.17 -0.04 3.95 4.23 3mgbB1 SER 252 HB3 0.05 0.02 0.13 -0.04 3.93 4.09 3mgbB1 LEU 253 H -0.09 0.19 0.17 -0.55 8.37 8.09 3mgbB1 LEU 253 HA -0.28 0.23 0.77 -0.75 4.35 4.32 3mgbB1 LEU 253 HB2 -0.18 -0.02 0.01 -0.04 1.64 1.41 3mgbB1 LEU 253 HB3 -0.30 -0.00 0.07 -0.04 1.64 1.37 3mgbB1 LEU 253 HG -0.33 0.06 -0.10 -0.04 1.64 1.23 3mgbB1 LEU 253 HD13 -0.48 0.01 -0.04 -0.04 0.93 0.37 3mgbB1 LEU 253 HD23 -0.23 0.04 -0.09 -0.04 0.89 0.58 3mgbB1 SER 254 H -0.02 0.09 -0.07 -0.55 8.46 7.91 3mgbB1 SER 254 HA -0.07 0.08 0.21 -0.75 4.49 3.96 3mgbB1 SER 254 HB2 0.04 0.01 0.05 -0.04 3.95 4.00 3mgbB1 SER 254 HB3 0.01 0.06 -0.05 -0.04 3.93 3.91 3mgbB1 PHE 255 H 0.17 0.09 -0.40 -0.55 8.34 7.64 3mgbB1 PHE 255 HA -0.02 0.08 0.33 -0.75 4.62 4.25 3mgbB1 PHE 255 HB2 -0.03 0.06 0.01 -0.04 3.15 3.15 3mgbB1 PHE 255 HB3 -0.03 -0.03 0.01 -0.04 3.06 2.96 3mgbB1 PHE 255 HD2 -0.04 0.02 -0.21 -0.04 7.28 7.01 3mgbB1 PHE 255 HE2 -0.07 0.10 -0.02 -0.04 7.38 7.35 3mgbB1 PHE 255 HZ -0.08 0.02 -0.04 -0.04 7.32 7.17 3mgbB1 LEU 256 H -1.02 0.25 -0.34 -0.55 8.37 6.70 3mgbB1 LEU 256 HA -0.25 0.10 0.48 -0.75 4.35 3.93 3mgbB1 LEU 256 HB2 -0.41 0.12 0.06 -0.04 1.64 1.36 3mgbB1 LEU 256 HB3 -0.24 -0.06 0.05 -0.04 1.64 1.35 3mgbB1 LEU 256 HG -1.88 -0.09 -0.03 -0.04 1.64 -0.40 3mgbB1 LEU 256 HD13 -0.33 -0.01 -0.01 -0.04 0.93 0.53 3mgbB1 LEU 256 HD23 -0.10 0.02 -0.21 -0.04 0.89 0.57 3mgbB1 GLY 257 H -0.16 0.40 -0.49 -0.55 8.43 7.64 3mgbB1 GLY 257 HA2 -0.04 0.06 0.35 -0.51 4.01 3.87 3mgbB1 GLY 257 HA3 -0.06 0.13 0.80 -0.51 4.01 4.37 3mgbB1 GLU 258 H -0.03 0.22 0.18 -0.55 8.60 8.43 3mgbB1 GLU 258 HA -0.03 0.06 0.53 -0.75 4.29 4.10 3mgbB1 GLU 258 HB2 -0.01 0.03 0.17 -0.04 2.09 2.24 3mgbB1 GLU 258 HB3 -0.01 0.06 0.00 -0.04 1.99 2.00 3mgbB1 GLU 258 HG2 -0.01 0.03 0.05 -0.04 2.34 2.37 3mgbB1 GLU 258 HG3 0.00 0.07 0.04 -0.04 2.34 2.40 3mgbB1 ASP 259 H -0.03 0.13 -0.08 -0.55 8.40 7.87 3mgbB1 ASP 259 HA -0.01 0.11 0.43 -0.75 4.63 4.41 3mgbB1 ASP 259 HB2 -0.02 0.07 0.02 -0.04 2.71 2.73 3mgbB1 ASP 259 HB3 -0.02 0.03 0.09 -0.04 2.70 2.76 3mgbB1 ILE 260 H -0.05 0.13 -0.48 -0.55 8.25 7.30 3mgbB1 ILE 260 HA -0.03 0.10 0.43 -0.75 4.18 3.93 3mgbB1 ILE 260 HB -0.10 0.12 -0.11 -0.04 1.89 1.75 3mgbB1 ILE 260 HG12 -0.05 0.01 -0.06 -0.04 1.49 1.35 3mgbB1 ILE 260 HG13 -0.05 -0.08 -0.10 -0.04 1.21 0.94 3mgbB1 ILE 260 HG23 -0.10 0.00 -0.19 -0.04 0.93 0.60 3mgbB1 ILE 260 HD13 -0.07 0.06 0.01 -0.04 0.88 0.84 3mgbB1 GLU 261 H -0.06 0.55 -0.06 -0.55 8.60 8.48 3mgbB1 GLU 261 HA -0.03 0.02 0.41 -0.75 4.29 3.94 3mgbB1 GLU 261 HB2 -0.07 -0.14 -0.20 -0.04 2.09 1.63 3mgbB1 GLU 261 HB3 -0.03 0.07 0.10 -0.04 1.99 2.09 3mgbB1 GLU 261 HG2 0.00 0.01 -0.05 -0.04 2.34 2.26 3mgbB1 GLU 261 HG3 0.03 0.08 -0.42 -0.04 2.34 1.99 3mgbB1 SER 262 H -0.00 0.66 -0.28 -0.55 8.46 8.29 3mgbB1 SER 262 HA 0.03 0.01 0.44 -0.75 4.49 4.22 3mgbB1 SER 262 HB2 0.01 -0.00 0.10 -0.04 3.95 4.01 3mgbB1 SER 262 HB3 -0.00 0.08 0.16 -0.04 3.93 4.13 3mgbB1 ASP 263 H -0.00 0.48 -0.20 -0.55 8.40 8.13 3mgbB1 ASP 263 HA -0.03 0.02 0.40 -0.75 4.63 4.27 3mgbB1 ASP 263 HB2 -0.01 0.05 0.19 -0.04 2.71 2.90 3mgbB1 ASP 263 HB3 -0.03 -0.04 -0.00 -0.04 2.70 2.59 3mgbB1 TYR 264 H 0.08 0.47 -0.34 -0.55 8.29 7.95 3mgbB1 TYR 264 HA -0.11 0.04 0.42 -0.75 4.56 4.15 3mgbB1 TYR 264 HB2 -0.08 0.02 0.08 -0.04 3.06 3.04 3mgbB1 TYR 264 HB3 -0.08 0.09 0.15 -0.04 2.98 3.09 3mgbB1 TYR 264 HD2 -0.05 0.04 -0.13 -0.04 7.15 6.97 3mgbB1 TYR 264 HE2 0.09 0.03 -0.09 -0.04 6.85 6.84 3mgbB1 GLN 265 H 0.03 0.55 -0.09 -0.55 8.47 8.41 3mgbB1 GLN 265 HA -0.26 0.02 0.38 -0.75 4.36 3.75 3mgbB1 GLN 265 HB2 0.01 0.08 0.17 -0.04 2.15 2.37 3mgbB1 GLN 265 HB3 -0.04 -0.01 0.02 -0.04 2.02 1.95 3mgbB1 GLN 265 HG2 0.08 -0.04 0.02 -0.04 2.40 2.41 3mgbB1 GLN 265 HG3 0.08 0.17 0.05 -0.04 2.39 2.65 3mgbB1 GLN 265 HE21 0.08 -0.01 -0.03 -0.04 6.97 6.97 3mgbB1 GLN 265 HE22 0.06 -0.07 -0.06 -0.04 7.69 7.58 3mgbB1 GLU 266 H -0.10 0.53 -0.30 -0.55 8.60 8.18 3mgbB1 GLU 266 HA -0.01 0.01 0.36 -0.75 4.29 3.89 3mgbB1 GLU 266 HB2 -0.02 0.03 0.10 -0.04 2.09 2.17 3mgbB1 GLU 266 HB3 -0.08 0.20 0.13 -0.04 1.99 2.21 3mgbB1 GLU 266 HG2 -0.04 -0.03 -0.16 -0.04 2.34 2.07 3mgbB1 GLU 266 HG3 0.00 -0.03 0.03 -0.04 2.34 2.29 3mgbB1 LEU 267 H -0.28 0.41 -0.31 -0.55 8.37 7.64 3mgbB1 LEU 267 HA -0.18 -0.04 0.41 -0.75 4.35 3.78 3mgbB1 LEU 267 HB2 -0.70 0.35 0.17 -0.04 1.64 1.42 3mgbB1 LEU 267 HB3 -0.74 -0.14 -0.05 -0.04 1.64 0.67 3mgbB1 LEU 267 HG -0.33 0.12 0.10 -0.04 1.64 1.48 3mgbB1 LEU 267 HD13 -1.01 -0.01 0.07 -0.04 0.93 -0.06 3mgbB1 LEU 267 HD23 -0.26 -0.01 0.06 -0.04 0.89 0.64 3mgbB1 LEU 268 H -0.38 0.40 -0.33 -0.55 8.37 7.51 3mgbB1 LEU 268 HA 0.07 -0.04 0.42 -0.75 4.35 4.05 3mgbB1 LEU 268 HB2 -0.50 0.18 0.12 -0.04 1.64 1.39 3mgbB1 LEU 268 HB3 -0.00 -0.05 0.09 -0.04 1.64 1.64 3mgbB1 LEU 268 HG -0.47 0.15 0.02 -0.04 1.64 1.30 3mgbB1 LEU 268 HD13 0.11 -0.03 -0.02 -0.04 0.93 0.95 3mgbB1 LEU 268 HD23 0.16 -0.05 -0.11 -0.04 0.89 0.85 3mgbB1 HIS 269 H -0.12 0.34 -0.31 -0.55 8.41 7.78 3mgbB1 HIS 269 HA 0.03 0.16 0.56 -0.75 4.63 4.62 3mgbB1 HIS 269 HB2 -0.00 0.01 0.07 -0.04 3.26 3.31 3mgbB1 HIS 269 HB3 0.01 -0.06 0.13 -0.04 3.20 3.24 3mgbB1 HIS 269 HD2 0.00 -0.07 -0.17 -0.04 6.97 6.69 3mgbB1 HIS 269 HE1 0.05 0.02 -0.01 -0.04 7.75 7.76 3mgbB1 GLY 270 H 0.05 0.15 -0.28 -0.55 8.43 7.80 3mgbB1 GLY 270 HA2 0.04 0.15 0.64 -0.51 4.01 4.34 3mgbB1 GLY 270 HA3 0.03 -0.08 0.38 -0.51 4.01 3.83 3mgbB1 ASP 271 H 0.02 0.11 0.11 -0.55 8.40 8.09 3mgbB1 ASP 271 HA 0.02 0.28 0.79 -0.75 4.63 4.97 3mgbB1 ASP 271 HB2 -0.01 0.00 0.20 -0.04 2.71 2.87 3mgbB1 ASP 271 HB3 0.01 0.09 0.02 -0.04 2.70 2.77 3mgbB1 SER 272 H 0.04 0.05 -0.04 -0.55 8.46 7.97 3mgbB1 SER 272 HA 0.02 0.20 0.64 -0.75 4.49 4.59 3mgbB1 SER 272 HB2 0.07 0.00 0.20 -0.04 3.95 4.18 3mgbB1 SER 272 HB3 0.04 0.09 0.16 -0.04 3.93 4.18 3mgbB1 GLY 273 H 0.04 0.20 0.17 -0.55 8.43 8.30 3mgbB1 GLY 273 HA2 -0.14 0.15 0.41 -0.51 4.01 3.93 3mgbB1 GLY 273 HA3 0.03 0.09 0.32 -0.51 4.01 3.94 3mgbB1 PHE 274 H 0.26 0.08 -0.14 -0.55 8.34 7.98 3mgbB1 PHE 274 HA 0.34 0.06 0.42 -0.75 4.62 4.69 3mgbB1 PHE 274 HB2 0.15 -0.00 0.15 -0.04 3.15 3.40 3mgbB1 PHE 274 HB3 0.10 0.09 0.06 -0.04 3.06 3.27 3mgbB1 PHE 274 HD2 0.20 0.06 -0.18 -0.04 7.28 7.32 3mgbB1 PHE 274 HE2 0.06 0.01 -0.09 -0.04 7.38 7.32 3mgbB1 PHE 274 HZ 0.21 -0.05 -0.05 -0.04 7.32 7.38 3mgbB1 ALA 275 H 0.25 0.01 -0.24 -0.55 8.40 7.87 3mgbB1 ALA 275 HA 0.27 0.05 0.42 -0.75 4.34 4.33 3mgbB1 ALA 275 HB3 0.10 0.11 -0.10 -0.04 1.41 1.48 3mgbB1 LEU 276 H -0.00 0.44 -0.30 -0.55 8.37 7.97 3mgbB1 LEU 276 HA -0.05 0.07 0.32 -0.75 4.35 3.93 3mgbB1 LEU 276 HB2 -0.16 0.05 0.01 -0.04 1.64 1.51 3mgbB1 LEU 276 HB3 -0.36 0.00 0.13 -0.04 1.64 1.37 3mgbB1 LEU 276 HG -0.63 -0.00 -0.29 -0.04 1.64 0.67 3mgbB1 LEU 276 HD13 -0.14 -0.01 0.01 -0.04 0.93 0.75 3mgbB1 LEU 276 HD23 -0.37 -0.00 -0.04 -0.04 0.89 0.44 3mgbB1 TYR 277 H -0.12 0.53 -0.13 -0.55 8.29 8.01 3mgbB1 TYR 277 HA 0.05 0.05 0.38 -0.75 4.56 4.29 3mgbB1 TYR 277 HB2 -0.60 0.04 0.09 -0.04 3.06 2.55 3mgbB1 TYR 277 HB3 -0.31 -0.04 0.00 -0.04 2.98 2.59 3mgbB1 TYR 277 HD2 -0.16 -0.02 -0.01 -0.04 7.15 6.91 3mgbB1 TYR 277 HE2 -0.09 0.01 -0.04 -0.04 6.85 6.69 3mgbB1 ALA 278 H 0.40 0.63 -0.18 -0.55 8.40 8.70 3mgbB1 ALA 278 HA 0.71 -0.04 0.43 -0.75 4.34 4.68 3mgbB1 ALA 278 HB3 0.36 0.03 0.00 -0.04 1.41 1.76 3mgbB1 LYS 279 H 0.17 0.76 -0.12 -0.55 8.42 8.68 3mgbB1 LYS 279 HA 0.11 -0.11 0.45 -0.75 4.32 4.01 3mgbB1 LYS 279 HB2 0.04 0.17 0.20 -0.04 1.87 2.24 3mgbB1 LYS 279 HB3 0.03 -0.05 0.00 -0.04 1.79 1.73 3mgbB1 LYS 279 HG2 0.08 -0.08 0.06 -0.04 1.46 1.48 3mgbB1 LYS 279 HG3 0.11 0.12 0.12 -0.04 1.46 1.77 3mgbB1 LYS 279 HD2 0.04 0.00 -0.12 -0.04 1.69 1.57 3mgbB1 LYS 279 HD3 0.02 -0.07 0.00 -0.04 1.68 1.60 3mgbB1 LYS 279 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.91 3mgbB1 LYS 279 HE3 0.06 -0.07 0.01 -0.04 2.99 2.95 3mgbB1 GLN 280 H 0.05 0.60 -0.06 -0.55 8.47 8.51 3mgbB1 GLN 280 HA -0.11 0.02 0.29 -0.75 4.36 3.80 3mgbB1 GLN 280 HB2 -0.09 0.07 0.10 -0.04 2.15 2.19 3mgbB1 GLN 280 HB3 -0.07 0.02 0.13 -0.04 2.02 2.06 3mgbB1 GLN 280 HG2 -0.88 -0.01 -0.20 -0.04 2.40 1.28 3mgbB1 GLN 280 HG3 -0.26 -0.02 0.04 -0.04 2.39 2.11 3mgbB1 GLN 280 HE21 0.10 0.01 -0.06 -0.04 6.97 6.97 3mgbB1 GLN 280 HE22 -0.29 -0.00 -0.07 -0.04 7.69 7.29 3mgbB1 TYR 281 H 0.11 0.47 -0.31 -0.55 8.29 8.01 3mgbB1 TYR 281 HA -0.10 0.17 0.73 -0.75 4.56 4.60 3mgbB1 TYR 281 HB2 -0.12 0.06 0.03 -0.04 3.06 3.00 3mgbB1 TYR 281 HB3 -0.37 -0.13 0.09 -0.04 2.98 2.53 3mgbB1 TYR 281 HD2 0.13 0.09 -0.01 -0.04 7.15 7.31 3mgbB1 TYR 281 HE2 0.04 -0.00 -0.09 -0.04 6.85 6.76 3mgbB1 GLY 282 H -0.05 0.54 -0.43 -0.55 8.43 7.93 3mgbB1 GLY 282 HA2 0.03 0.05 0.33 -0.51 4.01 3.91 3mgbB1 GLY 282 HA3 -0.00 0.03 0.33 -0.51 4.01 3.86 3mgbB1 TYR 283 H 0.11 0.85 0.07 -0.55 8.29 8.77 3mgbB1 TYR 283 HA 0.17 0.14 0.84 -0.75 4.56 4.96 3mgbB1 TYR 283 HB2 0.21 0.07 0.08 -0.04 3.06 3.37 3mgbB1 TYR 283 HB3 0.10 -0.16 0.19 -0.04 2.98 3.07 3mgbB1 TYR 283 HD2 0.34 0.06 -0.10 -0.04 7.15 7.40 3mgbB1 TYR 283 HE2 0.35 -0.03 -0.11 -0.04 6.85 7.03 3mgbB1 ALA 284 H 0.19 0.18 -0.19 -0.55 8.40 8.03 3mgbB1 ALA 284 HA 0.19 0.15 0.54 -0.75 4.34 4.47 3mgbB1 ALA 284 HB3 0.16 0.02 -0.03 -0.04 1.41 1.53 3mgbB1 GLY 285 H 0.17 0.12 -0.62 -0.55 8.43 7.56 3mgbB1 GLY 285 HA2 0.12 0.04 0.08 -0.51 4.01 3.74 3mgbB1 GLY 285 HA3 0.13 0.13 0.25 -0.51 4.01 4.01