============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 22 0.900 24.880 29.914 100.439 -99.200 -91.000 TYR 26 0.840 16.396 33.572 97.472 -99.200 -91.000 HIS 31 0.900 20.480 21.064 85.431 -99.200 -91.000 TYR 32 0.840 25.394 17.229 88.381 -99.200 -91.000 HIS 33 0.900 23.821 16.768 80.197 -99.200 -91.000 PHE 75 1.000 5.495 17.542 82.359 -99.200 -91.000 TYR 86 0.840 7.357 22.885 95.855 -99.200 -91.000 HIS 88 0.900 17.451 18.466 101.126 -99.200 -91.000 TRP 89 1.040 16.235 23.065 101.599 -99.200 -91.000 TRP6 89 1.020 17.512 23.031 99.603 -99.200 -91.000 PHE 102 1.000 27.364 30.706 71.709 -99.200 -91.000 TYR 103 0.840 25.956 22.662 69.735 -99.200 -91.000 PHE 122 1.000 14.334 25.790 68.738 -99.200 -91.000 TYR 130 0.840 5.596 25.047 77.830 -99.200 -91.000 PHE 131 1.000 7.936 20.160 78.391 -99.200 -91.000 PHE 136 1.000 8.505 28.769 90.532 -99.200 -91.000 HIS 138 0.900 -0.109 21.038 89.761 -99.200 -91.000 HIS 147 0.900 0.696 26.094 105.040 -99.200 -91.000 TYR 152 0.840 5.648 31.538 95.095 -99.200 -91.000 TYR 169 0.840 27.570 30.556 66.953 -99.200 -91.000 TYR 172 0.840 22.653 31.228 71.595 -99.200 -91.000 TRP 216 1.040 39.545 36.661 74.721 -99.200 -91.000 TRP6 216 1.020 40.671 37.910 76.384 -99.200 -91.000 HIS 219 0.900 35.551 38.246 68.315 -99.200 -91.000 TYR 226 0.840 33.180 49.636 82.639 -99.200 -91.000 PHE 241 1.000 16.764 45.775 91.656 -99.200 -91.000 TYR 249 0.840 3.851 48.006 89.372 -99.200 -91.000 TYR 261 0.840 29.219 43.427 71.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bfmB1 VAL 6 HA -0.20 0.03 0.25 -0.75 4.13 3.44 2bfmB1 VAL 6 HB -0.13 -0.05 0.11 -0.04 2.12 2.01 2bfmB1 VAL 6 HG13 -0.24 0.06 -0.04 -0.04 0.97 0.71 2bfmB1 VAL 6 HG23 -0.09 -0.02 0.05 -0.04 0.95 0.85 2bfmB1 PRO 7 HA -0.18 0.05 0.51 -0.51 4.44 4.31 2bfmB1 PRO 7 HB2 -0.38 -0.01 -0.07 -0.04 2.28 1.79 2bfmB1 PRO 7 HB3 -0.28 -0.01 0.07 -0.04 2.02 1.76 2bfmB1 PRO 7 HG2 -1.15 -0.01 -0.08 -0.04 2.03 0.74 2bfmB1 PRO 7 HG3 -0.67 0.02 -0.01 -0.04 2.03 1.34 2bfmB1 PRO 7 HD2 -0.35 0.22 0.12 -0.04 3.68 3.63 2bfmB1 PRO 7 HD3 -0.28 0.12 0.12 -0.04 3.65 3.57 2bfmB1 VAL 8 H -0.05 0.03 0.17 -0.55 8.24 7.85 2bfmB1 VAL 8 HA -0.19 0.38 1.04 -0.75 4.13 4.61 2bfmB1 VAL 8 HB -0.03 -0.15 -0.10 -0.04 2.12 1.79 2bfmB1 VAL 8 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.84 2bfmB1 VAL 8 HG23 -0.26 0.05 -0.12 -0.04 0.95 0.58 2bfmB1 ALA 9 H -0.03 0.74 0.38 -0.55 8.40 8.95 2bfmB1 ALA 9 HA 0.07 0.20 1.06 -0.75 4.34 4.91 2bfmB1 ALA 9 HB3 -0.17 0.01 -0.10 -0.04 1.41 1.11 2bfmB1 LEU 10 H 0.10 0.75 0.34 -0.55 8.37 9.01 2bfmB1 LEU 10 HA 0.12 0.18 0.98 -0.75 4.35 4.87 2bfmB1 LEU 10 HB2 0.16 0.05 0.05 -0.04 1.64 1.86 2bfmB1 LEU 10 HB3 0.15 0.06 0.25 -0.04 1.64 2.05 2bfmB1 LEU 10 HG 0.08 -0.13 -0.27 -0.04 1.64 1.27 2bfmB1 LEU 10 HD13 0.13 0.04 -0.08 -0.04 0.93 0.97 2bfmB1 LEU 10 HD23 0.12 0.01 -0.16 -0.04 0.89 0.82 2bfmB1 VAL 11 H 0.10 0.61 0.25 -0.55 8.24 8.65 2bfmB1 VAL 11 HA 0.03 0.20 1.09 -0.75 4.13 4.70 2bfmB1 VAL 11 HB 0.07 -0.06 0.15 -0.04 2.12 2.24 2bfmB1 VAL 11 HG13 0.04 0.03 -0.09 -0.04 0.97 0.91 2bfmB1 VAL 11 HG23 0.00 0.02 -0.25 -0.04 0.95 0.69 2bfmB1 THR 12 H 0.03 0.53 0.31 -0.55 8.28 8.60 2bfmB1 THR 12 HA 0.18 0.05 0.68 -0.75 4.39 4.54 2bfmB1 THR 12 HB -0.17 -0.04 0.12 -0.04 4.32 4.18 2bfmB1 THR 12 HG23 -0.11 0.06 -0.01 -0.04 1.22 1.12 2bfmB1 GLY 13 H 0.78 0.12 0.07 -0.55 8.43 8.85 2bfmB1 GLY 13 HA2 0.20 -0.10 0.37 -0.51 4.01 3.97 2bfmB1 GLY 13 HA3 0.16 0.02 0.45 -0.51 4.01 4.13 2bfmB1 ALA 14 H 0.17 0.59 0.07 -0.55 8.40 8.68 2bfmB1 ALA 14 HA 0.07 0.06 0.30 -0.75 4.34 4.02 2bfmB1 ALA 14 HB3 0.09 0.05 0.04 -0.04 1.41 1.55 2bfmB1 ALA 15 H 0.09 0.01 -0.22 -0.55 8.40 7.73 2bfmB1 ALA 15 HA 0.01 0.15 0.19 -0.75 4.34 3.94 2bfmB1 ALA 15 HB3 0.03 -0.04 0.03 -0.04 1.41 1.38 2bfmB1 LYS 16 H 0.04 0.16 -0.24 -0.55 8.42 7.82 2bfmB1 LYS 16 HA 0.01 0.24 0.55 -0.75 4.32 4.37 2bfmB1 LYS 16 HB2 0.02 -0.13 0.16 -0.04 1.87 1.88 2bfmB1 LYS 16 HB3 0.01 0.16 -0.08 -0.04 1.79 1.84 2bfmB1 LYS 16 HG2 0.04 -0.11 -0.13 -0.04 1.46 1.21 2bfmB1 LYS 16 HG3 0.03 0.04 -0.09 -0.04 1.46 1.40 2bfmB1 LYS 16 HD2 0.01 0.08 -0.10 -0.04 1.69 1.63 2bfmB1 LYS 16 HD3 0.02 -0.11 -0.11 -0.04 1.68 1.44 2bfmB1 LYS 16 HE2 0.03 0.03 -0.03 -0.04 2.99 2.97 2bfmB1 LYS 16 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 2bfmB1 ARG 17 H 0.02 0.17 0.12 -0.55 8.46 8.22 2bfmB1 ARG 17 HA 0.02 0.07 0.36 -0.75 4.34 4.03 2bfmB1 ARG 17 HB2 0.03 0.04 -0.01 -0.04 1.90 1.92 2bfmB1 ARG 17 HB3 0.02 0.07 0.17 -0.04 1.80 2.02 2bfmB1 ARG 17 HG2 0.02 0.07 0.07 -0.04 1.67 1.80 2bfmB1 ARG 17 HG3 0.02 -0.11 0.02 -0.04 1.67 1.56 2bfmB1 ARG 17 HD2 0.03 0.03 0.01 -0.04 3.22 3.25 2bfmB1 ARG 17 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.14 2bfmB1 LEU 18 H 0.02 0.19 0.20 -0.55 8.37 8.23 2bfmB1 LEU 18 HA 0.01 -0.01 0.39 -0.75 4.35 3.99 2bfmB1 LEU 18 HB2 0.01 0.08 0.10 -0.04 1.64 1.80 2bfmB1 LEU 18 HB3 0.01 0.05 0.03 -0.04 1.64 1.68 2bfmB1 LEU 18 HG 0.00 0.07 0.05 -0.04 1.64 1.72 2bfmB1 LEU 18 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 2bfmB1 LEU 18 HD23 0.01 -0.05 -0.06 -0.04 0.89 0.74 2bfmB1 GLY 19 H 0.03 0.17 0.02 -0.55 8.43 8.11 2bfmB1 GLY 19 HA2 0.03 0.05 0.39 -0.51 4.01 3.97 2bfmB1 GLY 19 HA3 0.05 0.33 0.36 -0.51 4.01 4.24 2bfmB1 ARG 20 H 0.03 0.36 -0.52 -0.55 8.46 7.77 2bfmB1 ARG 20 HA 0.02 0.24 0.38 -0.75 4.34 4.23 2bfmB1 ARG 20 HB2 0.02 -0.05 -0.32 -0.04 1.90 1.51 2bfmB1 ARG 20 HB3 0.01 0.02 -0.16 -0.04 1.80 1.63 2bfmB1 ARG 20 HG2 0.00 -0.03 -0.25 -0.04 1.67 1.35 2bfmB1 ARG 20 HG3 -0.00 0.09 -0.07 -0.04 1.67 1.65 2bfmB1 ARG 20 HD2 0.00 0.08 0.04 -0.04 3.22 3.30 2bfmB1 ARG 20 HD3 0.00 -0.11 -0.03 -0.04 3.22 3.04 2bfmB1 SER 21 H 0.01 0.45 -0.11 -0.55 8.46 8.28 2bfmB1 SER 21 HA 0.01 0.03 0.30 -0.75 4.49 4.07 2bfmB1 SER 21 HB2 0.01 -0.01 0.02 -0.04 3.95 3.93 2bfmB1 SER 21 HB3 0.01 0.12 -0.00 -0.04 3.93 4.02 2bfmB1 ILE 22 H 0.01 0.45 -0.47 -0.55 8.25 7.69 2bfmB1 ILE 22 HA 0.00 0.01 0.45 -0.75 4.18 3.88 2bfmB1 ILE 22 HB 0.01 0.13 0.12 -0.04 1.89 2.11 2bfmB1 ILE 22 HG12 -0.00 -0.03 -0.01 -0.04 1.49 1.41 2bfmB1 ILE 22 HG13 0.01 -0.04 0.01 -0.04 1.21 1.15 2bfmB1 ILE 22 HG23 -0.02 0.00 -0.20 -0.04 0.93 0.67 2bfmB1 ILE 22 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.67 2bfmB1 ALA 23 H 0.02 0.52 -0.05 -0.55 8.40 8.34 2bfmB1 ALA 23 HA 0.01 0.03 0.37 -0.75 4.34 3.99 2bfmB1 ALA 23 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 2bfmB1 GLU 24 H 0.01 0.75 -0.10 -0.55 8.60 8.72 2bfmB1 GLU 24 HA 0.02 0.07 0.38 -0.75 4.29 4.01 2bfmB1 GLU 24 HB2 0.01 -0.00 0.04 -0.04 2.09 2.10 2bfmB1 GLU 24 HB3 0.02 -0.03 -0.05 -0.04 1.99 1.89 2bfmB1 GLU 24 HG2 -0.03 0.03 -0.04 -0.04 2.34 2.26 2bfmB1 GLU 24 HG3 -0.01 0.09 -0.06 -0.04 2.34 2.32 2bfmB1 GLY 25 H 0.02 0.44 -0.34 -0.55 8.43 8.00 2bfmB1 GLY 25 HA2 0.04 -0.03 0.31 -0.51 4.01 3.82 2bfmB1 GLY 25 HA3 0.02 0.03 0.26 -0.51 4.01 3.80 2bfmB1 LEU 26 H -0.00 0.60 -0.11 -0.55 8.37 8.30 2bfmB1 LEU 26 HA -0.03 0.04 0.40 -0.75 4.35 4.01 2bfmB1 LEU 26 HB2 -0.08 0.07 0.03 -0.04 1.64 1.62 2bfmB1 LEU 26 HB3 -0.35 0.00 -0.10 -0.04 1.64 1.15 2bfmB1 LEU 26 HG -0.13 0.01 -0.06 -0.04 1.64 1.42 2bfmB1 LEU 26 HD13 -0.20 -0.03 -0.20 -0.04 0.93 0.46 2bfmB1 LEU 26 HD23 -0.51 0.01 -0.11 -0.04 0.89 0.24 2bfmB1 HIS 27 H 0.14 0.49 -0.25 -0.55 8.41 8.25 2bfmB1 HIS 27 HA 0.04 0.30 0.50 -0.75 4.63 4.72 2bfmB1 HIS 27 HB2 0.02 0.05 0.12 -0.04 3.26 3.41 2bfmB1 HIS 27 HB3 0.02 0.02 0.13 -0.04 3.20 3.33 2bfmB1 HIS 27 HD2 0.01 0.12 0.10 -0.04 6.97 7.16 2bfmB1 HIS 27 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.65 2bfmB1 ALA 28 H 0.12 0.43 -0.23 -0.55 8.40 8.17 2bfmB1 ALA 28 HA 0.05 0.06 0.45 -0.75 4.34 4.15 2bfmB1 ALA 28 HB3 0.06 -0.00 0.08 -0.04 1.41 1.51 2bfmB1 GLU 29 H 0.08 0.28 -0.61 -0.55 8.60 7.81 2bfmB1 GLU 29 HA 0.03 0.08 0.74 -0.75 4.29 4.39 2bfmB1 GLU 29 HB2 0.24 0.12 0.09 -0.04 2.09 2.50 2bfmB1 GLU 29 HB3 0.12 -0.05 0.11 -0.04 1.99 2.13 2bfmB1 GLU 29 HG2 0.07 0.15 -0.03 -0.04 2.34 2.48 2bfmB1 GLU 29 HG3 0.09 -0.05 -0.03 -0.04 2.34 2.31 2bfmB1 GLY 30 H -0.06 0.38 -0.31 -0.55 8.43 7.89 2bfmB1 GLY 30 HA2 -0.17 0.02 0.25 -0.51 4.01 3.60 2bfmB1 GLY 30 HA3 -0.15 0.10 0.74 -0.51 4.01 4.19 2bfmB1 TYR 31 H 0.11 0.26 0.04 -0.55 8.29 8.15 2bfmB1 TYR 31 HA -0.19 0.23 0.47 -0.75 4.56 4.32 2bfmB1 TYR 31 HB2 -0.08 0.05 -0.29 -0.04 3.06 2.70 2bfmB1 TYR 31 HB3 -0.12 0.01 -0.27 -0.04 2.98 2.56 2bfmB1 TYR 31 HD2 -0.08 0.05 -0.30 -0.04 7.15 6.77 2bfmB1 TYR 31 HE2 -0.05 -0.03 -0.15 -0.04 6.85 6.59 2bfmB1 ALA 32 H -0.29 0.67 0.32 -0.55 8.40 8.56 2bfmB1 ALA 32 HA -0.29 0.18 0.77 -0.75 4.34 4.25 2bfmB1 ALA 32 HB3 -1.33 -0.01 0.03 -0.04 1.41 0.06 2bfmB1 VAL 33 H -0.05 0.62 0.18 -0.55 8.24 8.44 2bfmB1 VAL 33 HA -0.02 0.28 1.20 -0.75 4.13 4.84 2bfmB1 VAL 33 HB 0.11 -0.00 0.13 -0.04 2.12 2.31 2bfmB1 VAL 33 HG13 0.07 -0.05 -0.25 -0.04 0.97 0.69 2bfmB1 VAL 33 HG23 0.07 0.08 -0.27 -0.04 0.95 0.79 2bfmB1 CYS 34 H 0.16 0.69 0.34 -0.55 8.50 9.14 2bfmB1 CYS 34 HA 0.29 0.06 0.73 -0.75 4.58 4.91 2bfmB1 CYS 34 HB2 0.42 0.07 -0.03 -0.04 2.97 3.39 2bfmB1 CYS 34 HB3 0.21 -0.06 0.20 -0.04 2.97 3.28 2bfmB1 LEU 35 H 0.15 0.70 0.31 -0.55 8.37 8.98 2bfmB1 LEU 35 HA 0.13 0.11 0.74 -0.75 4.35 4.57 2bfmB1 LEU 35 HB2 0.10 -0.04 0.20 -0.04 1.64 1.86 2bfmB1 LEU 35 HB3 0.09 -0.09 -0.03 -0.04 1.64 1.56 2bfmB1 LEU 35 HG 0.10 0.17 0.04 -0.04 1.64 1.91 2bfmB1 LEU 35 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 2bfmB1 LEU 35 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 2bfmB1 HIS 36 H 0.22 0.59 0.39 -0.55 8.41 9.06 2bfmB1 HIS 36 HA 0.10 0.29 0.92 -0.75 4.63 5.18 2bfmB1 HIS 36 HB2 0.05 0.11 0.04 -0.04 3.26 3.42 2bfmB1 HIS 36 HB3 0.07 -0.00 0.20 -0.04 3.20 3.43 2bfmB1 HIS 36 HD2 -0.03 0.11 -0.10 -0.04 6.97 6.91 2bfmB1 HIS 36 HE1 0.04 -0.09 -0.06 -0.04 7.75 7.59 2bfmB1 TYR 37 H -0.74 0.70 0.41 -0.55 8.29 8.11 2bfmB1 TYR 37 HA -0.23 -0.07 0.66 -0.75 4.56 4.17 2bfmB1 TYR 37 HB2 -0.07 -0.22 -0.04 -0.04 3.06 2.69 2bfmB1 TYR 37 HB3 -0.07 0.11 -0.23 -0.04 2.98 2.74 2bfmB1 TYR 37 HD2 -0.06 -0.06 -0.48 -0.04 7.15 6.51 2bfmB1 TYR 37 HE2 -0.03 0.05 -0.27 -0.04 6.85 6.56 2bfmB1 HIS 38 H 0.12 -0.05 0.15 -0.55 8.41 8.09 2bfmB1 HIS 38 HA -0.18 0.24 0.93 -0.75 4.63 4.87 2bfmB1 HIS 38 HB2 0.07 0.11 0.12 -0.04 3.26 3.52 2bfmB1 HIS 38 HB3 0.06 -0.15 0.23 -0.04 3.20 3.29 2bfmB1 HIS 38 HD2 0.08 -0.02 0.03 -0.04 6.97 7.01 2bfmB1 HIS 38 HE1 0.04 0.05 -0.03 -0.04 7.75 7.77 2bfmB1 ARG 39 H 0.04 0.06 0.18 -0.55 8.46 8.19 2bfmB1 ARG 39 HA -0.06 0.33 0.98 -0.75 4.34 4.83 2bfmB1 ARG 39 HB2 -0.03 -0.00 0.02 -0.04 1.90 1.85 2bfmB1 ARG 39 HB3 -0.08 0.07 0.15 -0.04 1.80 1.90 2bfmB1 ARG 39 HG2 -0.66 0.04 -0.15 -0.04 1.67 0.87 2bfmB1 ARG 39 HG3 -0.19 -0.04 0.03 -0.04 1.67 1.43 2bfmB1 ARG 39 HD2 -0.05 0.01 0.01 -0.04 3.22 3.15 2bfmB1 ARG 39 HD3 -0.09 0.03 0.02 -0.04 3.22 3.14 2bfmB1 SER 40 H 0.13 -0.04 -0.02 -0.55 8.46 7.99 2bfmB1 SER 40 HA -0.01 0.22 0.76 -0.75 4.49 4.70 2bfmB1 SER 40 HB2 0.06 -0.06 0.16 -0.04 3.95 4.07 2bfmB1 SER 40 HB3 -0.02 -0.01 0.13 -0.04 3.93 3.99 2bfmB1 ALA 41 H -0.04 0.44 -0.27 -0.55 8.40 7.99 2bfmB1 ALA 41 HA -1.01 0.10 0.30 -0.75 4.34 2.97 2bfmB1 ALA 41 HB3 -0.05 0.05 0.00 -0.04 1.41 1.38 2bfmB1 ALA 42 H -0.10 0.13 -0.04 -0.55 8.40 7.84 2bfmB1 ALA 42 HA -0.09 0.14 0.37 -0.75 4.34 4.01 2bfmB1 ALA 42 HB3 -0.05 0.03 0.06 -0.04 1.41 1.40 2bfmB1 GLU 43 H -0.08 0.03 -0.21 -0.55 8.60 7.80 2bfmB1 GLU 43 HA -0.05 0.10 0.42 -0.75 4.29 4.00 2bfmB1 GLU 43 HB2 -0.05 -0.08 0.03 -0.04 2.09 1.95 2bfmB1 GLU 43 HB3 -0.03 0.24 -0.02 -0.04 1.99 2.13 2bfmB1 GLU 43 HG2 -0.02 0.03 -0.00 -0.04 2.34 2.31 2bfmB1 GLU 43 HG3 -0.03 0.04 0.01 -0.04 2.34 2.32 2bfmB1 ALA 44 H -0.19 0.32 -0.28 -0.55 8.40 7.70 2bfmB1 ALA 44 HA -0.07 0.10 0.44 -0.75 4.34 4.05 2bfmB1 ALA 44 HB3 -0.32 0.01 -0.01 -0.04 1.41 1.06 2bfmB1 ASN 45 H -0.19 0.55 -0.10 -0.55 8.53 8.24 2bfmB1 ASN 45 HA -0.07 0.05 0.42 -0.75 4.76 4.40 2bfmB1 ASN 45 HB2 -0.10 0.07 0.13 -0.04 2.88 2.94 2bfmB1 ASN 45 HB3 -0.06 -0.01 0.03 -0.04 2.79 2.71 2bfmB1 ASN 45 HD21 -0.11 -0.06 -0.05 -0.04 7.03 6.76 2bfmB1 ASN 45 HD22 -0.11 -0.05 -0.12 -0.04 7.74 7.42 2bfmB1 ALA 46 H -0.07 0.40 -0.23 -0.55 8.40 7.96 2bfmB1 ALA 46 HA -0.03 0.04 0.46 -0.75 4.34 4.06 2bfmB1 ALA 46 HB3 -0.04 0.02 0.09 -0.04 1.41 1.45 2bfmB1 LEU 47 H -0.04 0.38 -0.29 -0.55 8.37 7.87 2bfmB1 LEU 47 HA -0.03 0.02 0.49 -0.75 4.35 4.07 2bfmB1 LEU 47 HB2 -0.02 0.03 0.13 -0.04 1.64 1.73 2bfmB1 LEU 47 HB3 -0.02 0.12 0.17 -0.04 1.64 1.87 2bfmB1 LEU 47 HG -0.02 0.02 -0.21 -0.04 1.64 1.39 2bfmB1 LEU 47 HD13 -0.04 -0.03 0.01 -0.04 0.93 0.83 2bfmB1 LEU 47 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 2bfmB1 SER 48 H -0.03 0.45 -0.13 -0.55 8.46 8.22 2bfmB1 SER 48 HA 0.01 0.06 0.36 -0.75 4.49 4.16 2bfmB1 SER 48 HB2 0.00 0.04 0.00 -0.04 3.95 3.96 2bfmB1 SER 48 HB3 -0.01 0.07 0.07 -0.04 3.93 4.02 2bfmB1 ALA 49 H -0.02 0.47 -0.24 -0.55 8.40 8.06 2bfmB1 ALA 49 HA 0.00 0.02 0.35 -0.75 4.34 3.96 2bfmB1 ALA 49 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 2bfmB1 THR 50 H -0.03 0.40 -0.22 -0.55 8.28 7.89 2bfmB1 THR 50 HA -0.02 0.01 0.39 -0.75 4.39 4.02 2bfmB1 THR 50 HB -0.05 0.11 0.13 -0.04 4.32 4.46 2bfmB1 THR 50 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.08 2bfmB1 LEU 51 H -0.08 0.49 -0.14 -0.55 8.37 8.10 2bfmB1 LEU 51 HA -0.29 0.04 0.42 -0.75 4.35 3.76 2bfmB1 LEU 51 HB2 -0.11 0.03 0.07 -0.04 1.64 1.59 2bfmB1 LEU 51 HB3 -0.64 0.08 -0.01 -0.04 1.64 1.03 2bfmB1 LEU 51 HG -0.16 0.16 0.07 -0.04 1.64 1.66 2bfmB1 LEU 51 HD13 -0.09 -0.02 -0.10 -0.04 0.93 0.68 2bfmB1 LEU 51 HD23 -0.50 -0.02 -0.06 -0.04 0.89 0.27 2bfmB1 ASN 52 H 0.01 0.74 -0.05 -0.55 8.53 8.68 2bfmB1 ASN 52 HA 0.11 0.18 0.43 -0.75 4.76 4.72 2bfmB1 ASN 52 HB2 0.04 0.10 0.09 -0.04 2.88 3.07 2bfmB1 ASN 52 HB3 0.06 -0.10 0.06 -0.04 2.79 2.78 2bfmB1 ASN 52 HD21 0.08 0.32 0.06 -0.04 7.03 7.46 2bfmB1 ASN 52 HD22 0.04 -0.03 -0.18 -0.04 7.74 7.53 2bfmB1 ALA 53 H 0.02 0.34 -0.49 -0.55 8.40 7.72 2bfmB1 ALA 53 HA 0.03 0.00 0.44 -0.75 4.34 4.06 2bfmB1 ALA 53 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 2bfmB1 ARG 54 H 0.04 0.33 -0.20 -0.55 8.46 8.07 2bfmB1 ARG 54 HA 0.05 -0.03 0.47 -0.75 4.34 4.08 2bfmB1 ARG 54 HB2 0.05 0.10 0.20 -0.04 1.90 2.21 2bfmB1 ARG 54 HB3 0.20 0.06 -0.03 -0.04 1.80 1.99 2bfmB1 ARG 54 HG2 0.06 -0.02 0.06 -0.04 1.67 1.73 2bfmB1 ARG 54 HG3 0.04 -0.07 0.02 -0.04 1.67 1.62 2bfmB1 ARG 54 HD2 0.11 0.05 -0.03 -0.04 3.22 3.31 2bfmB1 ARG 54 HD3 0.08 -0.03 -0.02 -0.04 3.22 3.21 2bfmB1 ARG 55 H 0.12 0.37 -0.35 -0.55 8.46 8.05 2bfmB1 ARG 55 HA 0.06 0.08 0.61 -0.75 4.34 4.34 2bfmB1 ARG 55 HB2 0.07 -0.02 -0.27 -0.04 1.90 1.65 2bfmB1 ARG 55 HB3 0.14 -0.03 0.03 -0.04 1.80 1.91 2bfmB1 ARG 55 HG2 0.02 0.07 -0.16 -0.04 1.67 1.56 2bfmB1 ARG 55 HG3 0.02 -0.03 0.03 -0.04 1.67 1.65 2bfmB1 ARG 55 HD2 -0.06 -0.03 -0.03 -0.04 3.22 3.06 2bfmB1 ARG 55 HD3 -0.07 -0.04 -0.04 -0.04 3.22 3.03 2bfmB1 PRO 56 HA 0.09 0.05 0.53 -0.51 4.44 4.60 2bfmB1 PRO 56 HB2 0.06 0.01 0.04 -0.04 2.28 2.36 2bfmB1 PRO 56 HB3 0.06 -0.05 0.10 -0.04 2.02 2.09 2bfmB1 PRO 56 HG2 0.04 -0.02 0.07 -0.04 2.03 2.08 2bfmB1 PRO 56 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 2bfmB1 PRO 56 HD2 0.05 0.08 0.15 -0.04 3.68 3.91 2bfmB1 PRO 56 HD3 0.05 0.21 -0.01 -0.04 3.65 3.86 2bfmB1 ASN 57 H 0.13 0.05 0.25 -0.55 8.53 8.42 2bfmB1 ASN 57 HA 0.25 -0.05 0.40 -0.75 4.76 4.60 2bfmB1 ASN 57 HB2 0.15 -0.09 -0.04 -0.04 2.88 2.86 2bfmB1 ASN 57 HB3 0.23 0.19 0.09 -0.04 2.79 3.26 2bfmB1 ASN 57 HD21 0.02 0.06 0.05 -0.04 7.03 7.12 2bfmB1 ASN 57 HD22 0.18 0.01 0.05 -0.04 7.74 7.95 2bfmB1 SER 58 H 0.23 0.14 -0.03 -0.55 8.46 8.26 2bfmB1 SER 58 HA 0.17 0.22 0.88 -0.75 4.49 5.01 2bfmB1 SER 58 HB2 0.07 0.04 0.13 -0.04 3.95 4.14 2bfmB1 SER 58 HB3 0.12 0.11 -0.15 -0.04 3.93 3.97 2bfmB1 ALA 59 H 0.38 0.14 -0.06 -0.55 8.40 8.31 2bfmB1 ALA 59 HA 0.38 0.31 0.72 -0.75 4.34 4.99 2bfmB1 ALA 59 HB3 0.11 0.02 0.01 -0.04 1.41 1.51 2bfmB1 ILE 60 H 0.27 0.49 0.37 -0.55 8.25 8.84 2bfmB1 ILE 60 HA -0.03 0.13 0.64 -0.75 4.18 4.16 2bfmB1 ILE 60 HB -0.23 -0.05 0.14 -0.04 1.89 1.71 2bfmB1 ILE 60 HG12 -0.04 0.05 -0.16 -0.04 1.49 1.31 2bfmB1 ILE 60 HG13 0.05 -0.12 -0.26 -0.04 1.21 0.84 2bfmB1 ILE 60 HG23 -0.84 0.01 -0.18 -0.04 0.93 -0.12 2bfmB1 ILE 60 HD13 -0.32 0.01 -0.14 -0.04 0.88 0.40 2bfmB1 THR 61 H 0.00 0.24 0.17 -0.55 8.28 8.15 2bfmB1 THR 61 HA 0.13 0.35 0.96 -0.75 4.39 5.08 2bfmB1 THR 61 HB 0.22 0.02 0.00 -0.04 4.32 4.52 2bfmB1 THR 61 HG23 0.02 0.01 -0.29 -0.04 1.22 0.92 2bfmB1 VAL 62 H 0.15 0.45 0.21 -0.55 8.24 8.49 2bfmB1 VAL 62 HA 0.03 0.18 0.95 -0.75 4.13 4.55 2bfmB1 VAL 62 HB 0.07 -0.03 -0.13 -0.04 2.12 2.00 2bfmB1 VAL 62 HG13 0.02 0.04 -0.01 -0.04 0.97 0.98 2bfmB1 VAL 62 HG23 0.10 0.02 -0.21 -0.04 0.95 0.81 2bfmB1 GLN 63 H -0.13 0.20 0.16 -0.55 8.47 8.15 2bfmB1 GLN 63 HA -1.00 0.25 0.86 -0.75 4.36 3.71 2bfmB1 GLN 63 HB2 -0.40 -0.04 0.04 -0.04 2.15 1.71 2bfmB1 GLN 63 HB3 -0.17 0.02 0.09 -0.04 2.02 1.92 2bfmB1 GLN 63 HG2 -0.74 0.03 -0.00 -0.04 2.40 1.65 2bfmB1 GLN 63 HG3 -0.12 -0.04 -0.02 -0.04 2.39 2.17 2bfmB1 GLN 63 HE21 0.20 -0.13 -0.11 -0.04 6.97 6.88 2bfmB1 GLN 63 HE22 -0.01 0.38 0.12 -0.04 7.69 8.14 2bfmB1 ALA 64 H -0.24 0.50 0.40 -0.55 8.40 8.51 2bfmB1 ALA 64 HA 0.03 0.05 0.51 -0.75 4.34 4.18 2bfmB1 ALA 64 HB3 0.14 0.06 -0.17 -0.04 1.41 1.40 2bfmB1 ASP 65 H 0.04 0.25 0.13 -0.55 8.40 8.27 2bfmB1 ASP 65 HA -0.55 0.01 0.78 -0.75 4.63 4.11 2bfmB1 ASP 65 HB2 0.11 0.03 0.09 -0.04 2.71 2.91 2bfmB1 ASP 65 HB3 0.01 0.10 0.17 -0.04 2.70 2.94 2bfmB1 LEU 66 H -0.14 0.12 0.10 -0.55 8.37 7.90 2bfmB1 LEU 66 HA 0.02 0.22 0.55 -0.75 4.35 4.39 2bfmB1 LEU 66 HB2 -0.01 -0.06 0.01 -0.04 1.64 1.54 2bfmB1 LEU 66 HB3 0.01 0.05 0.04 -0.04 1.64 1.70 2bfmB1 LEU 66 HG -0.01 0.02 -0.18 -0.04 1.64 1.43 2bfmB1 LEU 66 HD13 -0.25 -0.01 -0.04 -0.04 0.93 0.59 2bfmB1 LEU 66 HD23 -0.07 0.03 -0.22 -0.04 0.89 0.59 2bfmB1 SER 67 H -0.05 -0.03 -0.32 -0.55 8.46 7.51 2bfmB1 SER 67 HA 0.06 0.10 0.59 -0.75 4.49 4.48 2bfmB1 SER 67 HB2 0.03 -0.04 0.06 -0.04 3.95 3.96 2bfmB1 SER 67 HB3 0.02 0.02 -0.02 -0.04 3.93 3.91 2bfmB1 ASN 68 H 0.09 0.51 0.18 -0.55 8.53 8.77 2bfmB1 ASN 68 HA 0.12 0.09 0.51 -0.75 4.76 4.72 2bfmB1 ASN 68 HB2 0.11 -0.02 0.21 -0.04 2.88 3.14 2bfmB1 ASN 68 HB3 0.08 -0.06 0.28 -0.04 2.79 3.06 2bfmB1 ASN 68 HD21 0.05 0.03 0.02 -0.04 7.03 7.08 2bfmB1 ASN 68 HD22 0.03 -0.02 0.04 -0.04 7.74 7.76 2bfmB1 VAL 69 H 0.07 0.73 0.02 -0.55 8.24 8.52 2bfmB1 VAL 69 HA 0.05 0.13 0.77 -0.75 4.13 4.32 2bfmB1 VAL 69 HB 0.04 0.15 0.01 -0.04 2.12 2.28 2bfmB1 VAL 69 HG13 0.05 -0.03 -0.20 -0.04 0.97 0.75 2bfmB1 VAL 69 HG23 0.05 -0.03 -0.25 -0.04 0.95 0.68 2bfmB1 ALA 70 H 0.04 0.11 0.13 -0.55 8.40 8.13 2bfmB1 ALA 70 HA 0.03 0.26 0.77 -0.75 4.34 4.65 2bfmB1 ALA 70 HB3 0.02 -0.02 -0.01 -0.04 1.41 1.37 2bfmB1 THR 71 H 0.02 0.53 0.31 -0.55 8.28 8.59 2bfmB1 THR 71 HA 0.03 0.19 0.91 -0.75 4.39 4.76 2bfmB1 THR 71 HB 0.03 -0.04 0.17 -0.04 4.32 4.44 2bfmB1 THR 71 HG23 0.04 0.00 -0.08 -0.04 1.22 1.14 2bfmB1 ALA 72 H 0.02 0.14 0.15 -0.55 8.40 8.16 2bfmB1 ALA 72 HA 0.01 0.17 0.77 -0.75 4.34 4.54 2bfmB1 ALA 72 HB3 0.01 0.00 0.06 -0.04 1.41 1.45 2bfmB1 PRO 73 HA 0.00 0.03 0.46 -0.51 4.44 4.42 2bfmB1 PRO 73 HB2 0.00 -0.04 -1.79 -0.04 2.28 0.40 2bfmB1 PRO 73 HB3 -0.00 0.07 -0.34 -0.04 2.02 1.71 2bfmB1 PRO 73 HG2 0.00 -0.06 -2.27 -0.04 2.03 -0.33 2bfmB1 PRO 73 HG3 0.00 0.51 0.92 -0.04 2.03 3.43 2bfmB1 PRO 73 HD2 0.01 0.02 -0.01 -0.04 3.68 3.65 2bfmB1 PRO 73 HD3 0.01 0.07 0.36 -0.04 3.65 4.04 2bfmB1 VAL 74 H -0.00 0.08 0.06 -0.55 8.24 7.84 2bfmB1 VAL 74 HA 0.00 0.03 0.21 -0.75 4.13 3.62 2bfmB1 VAL 74 HB 0.00 0.08 -0.18 -0.04 2.12 1.97 2bfmB1 VAL 74 HG13 0.00 0.00 0.05 -0.04 0.97 0.98 2bfmB1 VAL 74 HG23 0.00 0.00 0.00 -0.04 0.95 0.92 2bfmB1 ALA 81 HA 0.00 -0.05 0.25 -0.75 4.34 3.80 2bfmB1 ALA 81 HB3 0.00 -0.02 0.06 -0.04 1.41 1.41 2bfmB1 PRO 82 HA 0.01 0.16 0.63 -0.51 4.44 4.72 2bfmB1 PRO 82 HB2 0.01 -0.12 -0.05 -0.04 2.28 2.09 2bfmB1 PRO 82 HB3 0.01 0.16 0.09 -0.04 2.02 2.23 2bfmB1 PRO 82 HG2 0.01 -0.03 0.04 -0.04 2.03 2.01 2bfmB1 PRO 82 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 2bfmB1 PRO 82 HD2 0.01 0.03 0.14 -0.04 3.68 3.82 2bfmB1 PRO 82 HD3 0.01 0.13 0.19 -0.04 3.65 3.94 2bfmB1 VAL 83 H 0.01 0.41 0.21 -0.55 8.24 8.32 2bfmB1 VAL 83 HA -0.01 0.15 0.88 -0.75 4.13 4.40 2bfmB1 VAL 83 HB -0.00 -0.07 0.07 -0.04 2.12 2.08 2bfmB1 VAL 83 HG13 -0.03 0.04 -0.08 -0.04 0.97 0.86 2bfmB1 VAL 83 HG23 -0.01 0.04 -0.07 -0.04 0.95 0.87 2bfmB1 THR 84 H -0.00 0.15 0.13 -0.55 8.28 8.01 2bfmB1 THR 84 HA 0.02 0.16 0.53 -0.75 4.39 4.35 2bfmB1 THR 84 HB 0.03 -0.05 0.12 -0.04 4.32 4.38 2bfmB1 THR 84 HG23 0.02 0.06 0.01 -0.04 1.22 1.26 2bfmB1 LEU 85 H 0.06 0.16 0.07 -0.55 8.37 8.11 2bfmB1 LEU 85 HA 0.04 0.20 0.46 -0.75 4.35 4.30 2bfmB1 LEU 85 HB2 0.13 0.15 0.12 -0.04 1.64 1.99 2bfmB1 LEU 85 HB3 0.23 -0.08 0.07 -0.04 1.64 1.82 2bfmB1 LEU 85 HG 0.39 -0.03 -0.31 -0.04 1.64 1.65 2bfmB1 LEU 85 HD13 0.10 0.04 -0.09 -0.04 0.93 0.94 2bfmB1 LEU 85 HD23 0.26 -0.01 -0.21 -0.04 0.89 0.89 2bfmB1 PHE 86 H -0.11 0.08 -0.14 -0.55 8.34 7.61 2bfmB1 PHE 86 HA -0.69 0.10 0.32 -0.75 4.62 3.60 2bfmB1 PHE 86 HB2 -1.51 0.04 0.06 -0.04 3.15 1.70 2bfmB1 PHE 86 HB3 -0.43 -0.06 0.05 -0.04 3.06 2.57 2bfmB1 PHE 86 HD2 -0.37 -0.03 -0.03 -0.04 7.28 6.81 2bfmB1 PHE 86 HE2 -0.08 0.06 -0.05 -0.04 7.38 7.27 2bfmB1 PHE 86 HZ -0.09 0.07 -0.06 -0.04 7.32 7.20 2bfmB1 THR 87 H -0.14 0.05 -0.26 -0.55 8.28 7.38 2bfmB1 THR 87 HA -0.49 0.08 0.41 -0.75 4.39 3.64 2bfmB1 THR 87 HB -0.09 0.08 0.08 -0.04 4.32 4.35 2bfmB1 THR 87 HG23 -0.10 0.02 -0.06 -0.04 1.22 1.04 2bfmB1 ARG 88 H -0.10 0.44 -0.23 -0.55 8.46 8.02 2bfmB1 ARG 88 HA -0.06 0.02 0.33 -0.75 4.34 3.89 2bfmB1 ARG 88 HB2 -0.01 0.15 0.13 -0.04 1.90 2.13 2bfmB1 ARG 88 HB3 -0.01 -0.05 -0.02 -0.04 1.80 1.68 2bfmB1 ARG 88 HG2 -0.02 -0.06 -0.01 -0.04 1.67 1.54 2bfmB1 ARG 88 HG3 -0.01 0.23 -0.06 -0.04 1.67 1.78 2bfmB1 ARG 88 HD2 0.01 -0.09 0.05 -0.04 3.22 3.15 2bfmB1 ARG 88 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 2bfmB1 CYS 89 H -0.11 0.42 -0.36 -0.55 8.50 7.90 2bfmB1 CYS 89 HA -0.01 0.02 0.47 -0.75 4.58 4.30 2bfmB1 CYS 89 HB2 0.00 0.11 0.08 -0.04 2.97 3.13 2bfmB1 CYS 89 HB3 0.09 -0.03 -0.20 -0.04 2.97 2.78 2bfmB1 ALA 90 H -0.37 0.55 -0.02 -0.55 8.40 8.02 2bfmB1 ALA 90 HA -0.11 0.04 0.44 -0.75 4.34 3.95 2bfmB1 ALA 90 HB3 -0.41 0.02 0.10 -0.04 1.41 1.08 2bfmB1 GLU 91 H -0.13 0.60 -0.18 -0.55 8.60 8.35 2bfmB1 GLU 91 HA -0.03 -0.00 0.33 -0.75 4.29 3.83 2bfmB1 GLU 91 HB2 -0.05 0.12 0.08 -0.04 2.09 2.20 2bfmB1 GLU 91 HB3 -0.02 -0.02 -0.05 -0.04 1.99 1.86 2bfmB1 GLU 91 HG2 -0.04 -0.02 0.00 -0.04 2.34 2.24 2bfmB1 GLU 91 HG3 -0.08 0.03 -0.00 -0.04 2.34 2.24 2bfmB1 LEU 92 H -0.01 0.32 -0.44 -0.55 8.37 7.70 2bfmB1 LEU 92 HA 0.06 0.01 0.40 -0.75 4.35 4.06 2bfmB1 LEU 92 HB2 0.02 0.22 0.12 -0.04 1.64 1.97 2bfmB1 LEU 92 HB3 0.05 -0.06 -0.09 -0.04 1.64 1.50 2bfmB1 LEU 92 HG 0.00 0.20 0.01 -0.04 1.64 1.82 2bfmB1 LEU 92 HD13 -0.13 -0.04 -0.09 -0.04 0.93 0.64 2bfmB1 LEU 92 HD23 0.11 -0.02 -0.16 -0.04 0.89 0.77 2bfmB1 VAL 93 H 0.06 0.40 -0.13 -0.55 8.24 8.02 2bfmB1 VAL 93 HA 0.18 0.05 0.42 -0.75 4.13 4.02 2bfmB1 VAL 93 HB 0.09 0.08 0.09 -0.04 2.12 2.34 2bfmB1 VAL 93 HG13 0.22 0.01 -0.21 -0.04 0.97 0.95 2bfmB1 VAL 93 HG23 0.18 0.01 -0.02 -0.04 0.95 1.07 2bfmB1 ALA 94 H 0.06 0.65 -0.09 -0.55 8.40 8.47 2bfmB1 ALA 94 HA 0.12 0.03 0.29 -0.75 4.34 4.03 2bfmB1 ALA 94 HB3 0.01 0.01 0.02 -0.04 1.41 1.42 2bfmB1 ALA 95 H 0.07 0.52 -0.31 -0.55 8.40 8.14 2bfmB1 ALA 95 HA 0.04 -0.02 0.34 -0.75 4.34 3.95 2bfmB1 ALA 95 HB3 0.04 0.04 0.04 -0.04 1.41 1.49 2bfmB1 CYS 96 H 0.16 0.42 -0.54 -0.55 8.50 8.00 2bfmB1 CYS 96 HA 0.28 0.02 0.47 -0.75 4.58 4.60 2bfmB1 CYS 96 HB2 0.16 0.25 0.09 -0.04 2.97 3.42 2bfmB1 CYS 96 HB3 0.09 0.20 -0.03 -0.04 2.97 3.19 2bfmB1 TYR 97 H 0.31 0.31 -0.09 -0.55 8.29 8.27 2bfmB1 TYR 97 HA 0.10 -0.00 0.36 -0.75 4.56 4.26 2bfmB1 TYR 97 HB2 0.03 0.02 0.07 -0.04 3.06 3.14 2bfmB1 TYR 97 HB3 0.02 0.01 -0.10 -0.04 2.98 2.87 2bfmB1 TYR 97 HD2 0.02 0.11 -0.18 -0.04 7.15 7.06 2bfmB1 TYR 97 HE2 -0.06 0.05 -0.09 -0.04 6.85 6.72 2bfmB1 THR 98 H 0.14 0.64 -0.05 -0.55 8.28 8.46 2bfmB1 THR 98 HA 0.05 0.05 0.41 -0.75 4.39 4.14 2bfmB1 THR 98 HB 0.04 0.02 0.06 -0.04 4.32 4.41 2bfmB1 THR 98 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.02 2bfmB1 HIS 99 H 0.03 0.32 -0.29 -0.55 8.41 7.92 2bfmB1 HIS 99 HA -0.25 0.07 0.45 -0.75 4.63 4.15 2bfmB1 HIS 99 HB2 -0.38 -0.02 0.09 -0.04 3.26 2.91 2bfmB1 HIS 99 HB3 -0.82 0.06 0.06 -0.04 3.20 2.45 2bfmB1 HIS 99 HD2 -3.13 0.08 -0.21 -0.04 6.97 3.67 2bfmB1 HIS 99 HE1 -0.21 -0.07 0.01 -0.04 7.75 7.44 2bfmB1 TRP 100 H 0.15 0.39 -0.06 -0.55 7.97 7.91 2bfmB1 TRP 100 HA -0.03 0.22 0.99 -0.75 4.62 5.05 2bfmB1 TRP 100 HB2 0.01 0.10 0.09 -0.04 3.23 3.39 2bfmB1 TRP 100 HB3 -0.01 0.04 0.10 -0.04 3.23 3.32 2bfmB1 TRP 100 HD1 0.03 0.02 0.04 -0.04 7.22 7.27 2bfmB1 TRP 100 HE1 0.15 0.29 0.06 -0.04 10.20 10.66 2bfmB1 TRP 100 HE3 0.06 0.08 -0.04 -0.04 7.59 7.65 2bfmB1 TRP 100 HZ2 0.08 -0.07 -0.45 -0.04 7.44 6.96 2bfmB1 TRP 100 HZ3 0.03 -0.10 -0.30 -0.04 7.13 6.71 2bfmB1 TRP 100 HH2 -0.00 -0.09 -0.41 -0.04 7.19 6.64 2bfmB1 GLY 101 H 0.10 0.28 -0.06 -0.55 8.43 8.21 2bfmB1 GLY 101 HA2 0.11 0.12 0.40 -0.51 4.01 4.13 2bfmB1 GLY 101 HA3 0.05 0.03 0.45 -0.51 4.01 4.04 2bfmB1 ARG 102 H -0.06 0.23 -0.33 -0.55 8.46 7.75 2bfmB1 ARG 102 HA -0.66 0.08 0.45 -0.75 4.34 3.46 2bfmB1 ARG 102 HB2 -0.11 -0.11 0.02 -0.04 1.90 1.65 2bfmB1 ARG 102 HB3 -0.07 0.20 -0.17 -0.04 1.80 1.72 2bfmB1 ARG 102 HG2 -0.01 0.13 -0.20 -0.04 1.67 1.55 2bfmB1 ARG 102 HG3 -0.09 -0.19 -0.19 -0.04 1.67 1.17 2bfmB1 ARG 102 HD2 -0.05 0.03 -0.09 -0.04 3.22 3.06 2bfmB1 ARG 102 HD3 -0.09 0.34 -0.02 -0.04 3.22 3.42 2bfmB1 CYS 103 H -0.33 0.29 -0.01 -0.55 8.50 7.90 2bfmB1 CYS 103 HA -0.03 0.07 0.54 -0.75 4.58 4.41 2bfmB1 CYS 103 HB2 -0.26 0.00 -0.23 -0.04 2.97 2.44 2bfmB1 CYS 103 HB3 -0.12 0.02 0.06 -0.04 2.97 2.89 2bfmB1 ASP 104 H 0.11 0.52 0.30 -0.55 8.40 8.78 2bfmB1 ASP 104 HA 0.30 0.16 0.92 -0.75 4.63 5.25 2bfmB1 ASP 104 HB2 0.17 0.08 0.13 -0.04 2.71 3.05 2bfmB1 ASP 104 HB3 0.01 0.10 0.05 -0.04 2.70 2.82 2bfmB1 VAL 105 H 0.23 0.39 0.40 -0.55 8.24 8.71 2bfmB1 VAL 105 HA 0.14 0.43 1.19 -0.75 4.13 5.13 2bfmB1 VAL 105 HB -0.07 -0.11 0.11 -0.04 2.12 2.01 2bfmB1 VAL 105 HG13 -0.12 -0.01 -0.19 -0.04 0.97 0.62 2bfmB1 VAL 105 HG23 0.00 0.01 -0.11 -0.04 0.95 0.82 2bfmB1 LEU 106 H -0.13 0.61 0.40 -0.55 8.37 8.70 2bfmB1 LEU 106 HA 0.02 0.18 0.99 -0.75 4.35 4.79 2bfmB1 LEU 106 HB2 -0.17 0.04 -0.04 -0.04 1.64 1.43 2bfmB1 LEU 106 HB3 -0.46 0.01 0.12 -0.04 1.64 1.27 2bfmB1 LEU 106 HG -0.11 -0.06 -0.33 -0.04 1.64 1.10 2bfmB1 LEU 106 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 2bfmB1 LEU 106 HD23 -0.11 0.01 -0.19 -0.04 0.89 0.55 2bfmB1 VAL 107 H -0.01 0.60 0.30 -0.55 8.24 8.58 2bfmB1 VAL 107 HA -0.05 0.37 1.12 -0.75 4.13 4.82 2bfmB1 VAL 107 HB -0.01 -0.09 0.19 -0.04 2.12 2.17 2bfmB1 VAL 107 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.70 2bfmB1 VAL 107 HG23 -0.06 0.01 -0.22 -0.04 0.95 0.64 2bfmB1 ASN 108 H -0.04 0.64 0.24 -0.55 8.53 8.83 2bfmB1 ASN 108 HA -0.02 -0.05 0.75 -0.75 4.76 4.69 2bfmB1 ASN 108 HB2 -0.03 0.01 0.30 -0.04 2.88 3.12 2bfmB1 ASN 108 HB3 -0.01 0.08 0.13 -0.04 2.79 2.95 2bfmB1 ASN 108 HD21 -0.05 0.05 -0.05 -0.04 7.03 6.94 2bfmB1 ASN 108 HD22 -0.05 0.04 -0.06 -0.04 7.74 7.64 2bfmB1 ASN 109 H 0.02 0.11 0.25 -0.55 8.53 8.36 2bfmB1 ASN 109 HA 0.01 0.19 0.96 -0.75 4.76 5.18 2bfmB1 ASN 109 HB2 0.02 -0.03 -0.11 -0.04 2.88 2.72 2bfmB1 ASN 109 HB3 0.04 0.33 0.11 -0.04 2.79 3.23 2bfmB1 ASN 109 HD21 0.05 -0.24 0.02 -0.04 7.03 6.81 2bfmB1 ASN 109 HD22 0.07 0.22 -0.05 -0.04 7.74 7.94 2bfmB1 ALA 110 H 0.04 -0.08 -0.05 -0.55 8.40 7.77 2bfmB1 ALA 110 HA 0.10 -0.05 0.33 -0.75 4.34 3.97 2bfmB1 ALA 110 HB3 0.10 -0.04 -0.02 -0.04 1.41 1.40 2bfmB1 SER 111 H 0.10 0.03 0.12 -0.55 8.46 8.17 2bfmB1 SER 111 HA 0.09 0.00 0.46 -0.75 4.49 4.29 2bfmB1 SER 111 HB2 0.07 0.28 -0.20 -0.04 3.95 4.07 2bfmB1 SER 111 HB3 0.08 -0.03 -0.05 -0.04 3.93 3.89 2bfmB1 SER 112 H 0.11 0.14 0.11 -0.55 8.46 8.28 2bfmB1 SER 112 HA 0.20 0.11 0.75 -0.75 4.49 4.78 2bfmB1 SER 112 HB2 0.16 -0.00 -0.05 -0.04 3.95 4.01 2bfmB1 SER 112 HB3 0.23 -0.02 0.02 -0.04 3.93 4.12 2bfmB1 PHE 113 H 0.25 0.15 0.04 -0.55 8.34 8.23 2bfmB1 PHE 113 HA -0.17 0.08 0.73 -0.75 4.62 4.50 2bfmB1 PHE 113 HB2 -0.16 0.13 -0.28 -0.04 3.15 2.80 2bfmB1 PHE 113 HB3 -0.04 -0.02 0.05 -0.04 3.06 3.01 2bfmB1 PHE 113 HD2 -0.98 -0.00 0.01 -0.04 7.28 6.27 2bfmB1 PHE 113 HE2 -0.56 -0.02 -0.05 -0.04 7.38 6.71 2bfmB1 PHE 113 HZ -0.62 0.00 -0.07 -0.04 7.32 6.60 2bfmB1 TYR 114 H -0.53 0.28 0.13 -0.55 8.29 7.61 2bfmB1 TYR 114 HA -0.27 0.16 0.55 -0.75 4.56 4.24 2bfmB1 TYR 114 HB2 -0.13 0.10 0.09 -0.04 3.06 3.08 2bfmB1 TYR 114 HB3 -0.07 0.06 0.05 -0.04 2.98 2.98 2bfmB1 TYR 114 HD2 -0.03 0.13 -0.24 -0.04 7.15 6.97 2bfmB1 TYR 114 HE2 0.03 -0.04 -0.05 -0.04 6.85 6.75 2bfmB1 PRO 115 HA -0.89 0.03 0.41 -0.51 4.44 3.47 2bfmB1 PRO 115 HB2 -0.23 0.01 0.02 -0.04 2.28 2.03 2bfmB1 PRO 115 HB3 -0.51 0.07 0.06 -0.04 2.02 1.59 2bfmB1 PRO 115 HG2 -0.19 0.04 0.07 -0.04 2.03 1.92 2bfmB1 PRO 115 HG3 -0.56 0.06 0.04 -0.04 2.03 1.52 2bfmB1 PRO 115 HD2 -0.07 0.10 0.19 -0.04 3.68 3.85 2bfmB1 PRO 115 HD3 -0.17 0.13 0.21 -0.04 3.65 3.78 2bfmB1 THR 116 H -0.21 0.45 0.27 -0.55 8.28 8.24 2bfmB1 THR 116 HA -0.02 0.16 0.59 -0.75 4.39 4.37 2bfmB1 THR 116 HB 0.01 0.08 0.09 -0.04 4.32 4.46 2bfmB1 THR 116 HG23 0.01 0.03 -0.15 -0.04 1.22 1.07 2bfmB1 PRO 117 HA -0.03 -0.08 0.38 -0.51 4.44 4.20 2bfmB1 PRO 117 HB2 -0.02 0.15 -0.16 -0.04 2.28 2.21 2bfmB1 PRO 117 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.95 2bfmB1 PRO 117 HG2 -0.04 0.09 -0.03 -0.04 2.03 2.02 2bfmB1 PRO 117 HG3 -0.08 0.03 0.01 -0.04 2.03 1.95 2bfmB1 PRO 117 HD2 -0.03 0.13 0.03 -0.04 3.68 3.77 2bfmB1 PRO 117 HD3 -0.07 0.18 -0.25 -0.04 3.65 3.47 2bfmB1 LEU 118 H 0.00 0.00 0.20 -0.55 8.37 8.03 2bfmB1 LEU 118 HA 0.01 0.22 0.77 -0.75 4.35 4.60 2bfmB1 LEU 118 HB2 0.01 -0.07 0.13 -0.04 1.64 1.67 2bfmB1 LEU 118 HB3 0.01 0.05 0.07 -0.04 1.64 1.74 2bfmB1 LEU 118 HG 0.02 -0.07 0.02 -0.04 1.64 1.56 2bfmB1 LEU 118 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 2bfmB1 LEU 118 HD23 0.02 0.03 0.01 -0.04 0.89 0.91 2bfmB1 LEU 119 H 0.00 -0.08 -0.02 -0.55 8.37 7.72 2bfmB1 LEU 119 HA 0.00 0.33 0.88 -0.75 4.35 4.81 2bfmB1 LEU 119 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 2bfmB1 LEU 119 HB3 0.00 -0.23 0.24 -0.04 1.64 1.61 2bfmB1 LEU 119 HG 0.01 -0.08 -0.19 -0.04 1.64 1.34 2bfmB1 LEU 119 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2bfmB1 LEU 119 HD23 0.01 0.04 -0.02 -0.04 0.89 0.88 2bfmB1 ARG 120 H 0.00 0.13 0.11 -0.55 8.46 8.15 2bfmB1 ARG 120 HA 0.00 0.04 0.31 -0.75 4.34 3.93 2bfmB1 ARG 120 HB2 0.00 -0.09 -0.11 -0.04 1.90 1.66 2bfmB1 ARG 120 HB3 0.00 0.05 0.19 -0.04 1.80 2.00 2bfmB1 ARG 120 HG2 0.00 0.03 0.09 -0.04 1.67 1.75 2bfmB1 ARG 120 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 2bfmB1 ARG 120 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 2bfmB1 ARG 120 HD3 0.01 0.02 0.03 -0.04 3.22 3.24 2bfmB1 ASN 121 H 0.00 0.15 -0.59 -0.55 8.53 7.54 2bfmB1 ASN 121 HA -0.00 0.08 0.31 -0.75 4.76 4.40 2bfmB1 ASN 121 HB2 -0.00 0.09 -0.28 -0.04 2.88 2.64 2bfmB1 ASN 121 HB3 -0.00 0.02 0.00 -0.04 2.79 2.78 2bfmB1 ASN 121 HD21 -0.01 -0.06 0.06 -0.04 7.03 6.98 2bfmB1 ASN 121 HD22 -0.01 0.14 0.12 -0.04 7.74 7.96 2bfmB1 ARG 133 HA 0.01 0.08 0.15 -0.75 4.34 3.82 2bfmB1 ARG 133 HB2 0.00 0.09 0.11 -0.04 1.90 2.06 2bfmB1 ARG 133 HB3 0.00 -0.25 0.22 -0.04 1.80 1.74 2bfmB1 ARG 133 HG2 0.01 0.07 -0.01 -0.04 1.67 1.69 2bfmB1 ARG 133 HG3 0.00 0.08 0.04 -0.04 1.67 1.75 2bfmB1 ARG 133 HD2 0.00 0.00 0.06 -0.04 3.22 3.24 2bfmB1 ARG 133 HD3 0.00 0.09 0.04 -0.04 3.22 3.30 2bfmB1 GLU 134 H 0.01 0.12 0.13 -0.55 8.60 8.31 2bfmB1 GLU 134 HA 0.01 0.15 0.58 -0.75 4.29 4.28 2bfmB1 GLU 134 HB2 0.00 -0.02 0.10 -0.04 2.09 2.14 2bfmB1 GLU 134 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 2bfmB1 GLU 134 HG2 0.01 -0.02 0.02 -0.04 2.34 2.30 2bfmB1 GLU 134 HG3 0.00 0.03 0.06 -0.04 2.34 2.39 2bfmB1 ALA 135 H 0.01 0.09 0.01 -0.55 8.40 7.96 2bfmB1 ALA 135 HA 0.01 0.04 0.44 -0.75 4.34 4.08 2bfmB1 ALA 135 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 2bfmB1 MET 136 H 0.02 0.28 -0.20 -0.55 8.47 8.03 2bfmB1 MET 136 HA 0.05 0.01 0.36 -0.75 4.52 4.18 2bfmB1 MET 136 HB2 0.02 -0.01 0.07 -0.04 2.15 2.18 2bfmB1 MET 136 HB3 0.02 0.16 0.09 -0.04 2.03 2.25 2bfmB1 MET 136 HG2 0.02 0.04 0.06 -0.04 2.63 2.71 2bfmB1 MET 136 HG3 0.03 -0.01 0.18 -0.04 2.56 2.71 2bfmB1 MET 136 HE3 0.06 -0.02 -0.04 -0.04 2.10 2.06 2bfmB1 GLU 137 H 0.04 0.26 -1.00 -0.55 8.60 7.36 2bfmB1 GLU 137 HA 0.04 0.22 1.01 -0.75 4.29 4.80 2bfmB1 GLU 137 HB2 0.02 0.19 -0.06 -0.04 2.09 2.21 2bfmB1 GLU 137 HB3 0.03 0.05 0.18 -0.04 1.99 2.20 2bfmB1 GLU 137 HG2 0.02 -0.01 0.00 -0.04 2.34 2.32 2bfmB1 GLU 137 HG3 0.03 -0.07 -0.15 -0.04 2.34 2.11 2bfmB1 THR 138 H 0.05 0.51 0.24 -0.55 8.28 8.53 2bfmB1 THR 138 HA 0.07 0.06 0.48 -0.75 4.39 4.24 2bfmB1 THR 138 HB 0.07 -0.04 0.09 -0.04 4.32 4.39 2bfmB1 THR 138 HG23 0.04 0.03 0.08 -0.04 1.22 1.33 2bfmB1 ALA 139 H 0.10 0.41 -0.08 -0.55 8.40 8.27 2bfmB1 ALA 139 HA 0.28 0.03 0.43 -0.75 4.34 4.33 2bfmB1 ALA 139 HB3 0.19 0.03 0.05 -0.04 1.41 1.64 2bfmB1 THR 140 H 0.10 0.25 -0.28 -0.55 8.28 7.79 2bfmB1 THR 140 HA 0.18 0.01 0.35 -0.75 4.39 4.17 2bfmB1 THR 140 HB 0.07 0.21 0.13 -0.04 4.32 4.68 2bfmB1 THR 140 HG23 0.05 0.00 -0.10 -0.04 1.22 1.13 2bfmB1 ALA 141 H 0.09 0.38 -0.11 -0.55 8.40 8.21 2bfmB1 ALA 141 HA 0.11 0.06 0.44 -0.75 4.34 4.20 2bfmB1 ALA 141 HB3 0.07 0.03 0.04 -0.04 1.41 1.51 2bfmB1 ASP 142 H 0.12 0.50 -0.29 -0.55 8.40 8.18 2bfmB1 ASP 142 HA 0.10 -0.08 0.52 -0.75 4.63 4.42 2bfmB1 ASP 142 HB2 0.15 0.07 0.13 -0.04 2.71 3.02 2bfmB1 ASP 142 HB3 0.22 0.08 0.20 -0.04 2.70 3.16 2bfmB1 LEU 143 H 0.09 0.78 0.08 -0.55 8.37 8.77 2bfmB1 LEU 143 HA -0.01 -0.00 0.48 -0.75 4.35 4.07 2bfmB1 LEU 143 HB2 -0.01 0.11 0.10 -0.04 1.64 1.80 2bfmB1 LEU 143 HB3 -0.10 -0.01 -0.11 -0.04 1.64 1.38 2bfmB1 LEU 143 HG -0.30 -0.03 0.02 -0.04 1.64 1.29 2bfmB1 LEU 143 HD13 -0.27 -0.02 -0.10 -0.04 0.93 0.50 2bfmB1 LEU 143 HD23 -0.34 -0.05 -0.13 -0.04 0.89 0.34 2bfmB1 PHE 144 H 0.20 0.67 -0.02 -0.55 8.34 8.64 2bfmB1 PHE 144 HA -0.01 0.09 0.43 -0.75 4.62 4.37 2bfmB1 PHE 144 HB2 0.00 0.36 0.17 -0.04 3.15 3.64 2bfmB1 PHE 144 HB3 -0.01 -0.05 -0.05 -0.04 3.06 2.92 2bfmB1 PHE 144 HD2 -0.02 -0.04 0.04 -0.04 7.28 7.22 2bfmB1 PHE 144 HE2 -0.03 -0.00 -0.03 -0.04 7.38 7.27 2bfmB1 PHE 144 HZ -0.03 0.02 -0.13 -0.04 7.32 7.14 2bfmB1 GLY 145 H 0.14 0.41 -0.19 -0.55 8.43 8.25 2bfmB1 GLY 145 HA2 0.11 -0.09 0.63 -0.51 4.01 4.15 2bfmB1 GLY 145 HA3 0.10 0.06 0.51 -0.51 4.01 4.17 2bfmB1 SER 146 H 0.06 0.45 -0.01 -0.55 8.46 8.41 2bfmB1 SER 146 HA 0.03 0.01 0.31 -0.75 4.49 4.09 2bfmB1 SER 146 HB2 0.06 -0.08 -0.12 -0.04 3.95 3.77 2bfmB1 SER 146 HB3 0.05 -0.06 0.04 -0.04 3.93 3.93 2bfmB1 ASN 147 H -0.00 0.38 -0.13 -0.55 8.53 8.23 2bfmB1 ASN 147 HA -0.02 0.25 0.64 -0.75 4.76 4.87 2bfmB1 ASN 147 HB2 -0.15 0.13 0.12 -0.04 2.88 2.94 2bfmB1 ASN 147 HB3 -0.16 -0.02 -0.01 -0.04 2.79 2.57 2bfmB1 ASN 147 HD21 0.15 0.21 0.18 -0.04 7.03 7.53 2bfmB1 ASN 147 HD22 -0.01 0.37 0.27 -0.04 7.74 8.33 2bfmB1 ALA 148 H 0.02 0.11 -0.38 -0.55 8.40 7.60 2bfmB1 ALA 148 HA -0.01 0.15 0.82 -0.75 4.34 4.55 2bfmB1 ALA 148 HB3 0.05 0.06 -0.01 -0.04 1.41 1.47 2bfmB1 ILE 149 H 0.08 0.55 0.37 -0.55 8.25 8.70 2bfmB1 ILE 149 HA -0.12 0.04 0.49 -0.75 4.18 3.84 2bfmB1 ILE 149 HB 0.07 -0.04 0.21 -0.04 1.89 2.09 2bfmB1 ILE 149 HG12 0.13 0.21 0.02 -0.04 1.49 1.82 2bfmB1 ILE 149 HG13 0.07 -0.07 -0.09 -0.04 1.21 1.08 2bfmB1 ILE 149 HG23 -0.09 -0.01 -0.03 -0.04 0.93 0.76 2bfmB1 ILE 149 HD13 -0.09 0.00 -0.02 -0.04 0.88 0.73 2bfmB1 ALA 150 H 0.07 0.91 0.18 -0.55 8.40 9.01 2bfmB1 ALA 150 HA 0.23 -0.05 0.37 -0.75 4.34 4.13 2bfmB1 ALA 150 HB3 0.06 0.04 0.04 -0.04 1.41 1.51 2bfmB1 PRO 151 HA 0.02 -0.03 0.35 -0.51 4.44 4.27 2bfmB1 PRO 151 HB2 0.02 0.14 -0.03 -0.04 2.28 2.37 2bfmB1 PRO 151 HB3 -0.00 -0.01 0.02 -0.04 2.02 1.99 2bfmB1 PRO 151 HG2 -0.00 0.19 -0.43 -0.04 2.03 1.75 2bfmB1 PRO 151 HG3 -0.00 0.01 -0.03 -0.04 2.03 1.97 2bfmB1 PRO 151 HD2 0.03 -0.14 -0.60 -0.04 3.68 2.92 2bfmB1 PRO 151 HD3 0.02 0.21 -0.02 -0.04 3.65 3.82 2bfmB1 TYR 152 H 0.07 0.53 -0.37 -0.55 8.29 7.97 2bfmB1 TYR 152 HA -0.05 0.03 0.39 -0.75 4.56 4.18 2bfmB1 TYR 152 HB2 -0.13 0.02 0.09 -0.04 3.06 3.00 2bfmB1 TYR 152 HB3 -0.32 0.13 0.22 -0.04 2.98 2.97 2bfmB1 TYR 152 HD2 -0.54 0.01 -0.02 -0.04 7.15 6.56 2bfmB1 TYR 152 HE2 -0.05 -0.01 -0.05 -0.04 6.85 6.71 2bfmB1 PHE 153 H -0.01 0.56 0.01 -0.55 8.34 8.34 2bfmB1 PHE 153 HA -0.15 0.00 0.42 -0.75 4.62 4.13 2bfmB1 PHE 153 HB2 0.13 0.14 0.13 -0.04 3.15 3.51 2bfmB1 PHE 153 HB3 0.27 -0.05 -0.01 -0.04 3.06 3.23 2bfmB1 PHE 153 HD2 0.07 0.02 -0.11 -0.04 7.28 7.23 2bfmB1 PHE 153 HE2 0.09 -0.02 -0.05 -0.04 7.38 7.36 2bfmB1 PHE 153 HZ 0.08 -0.00 -0.02 -0.04 7.32 7.34 2bfmB1 LEU 154 H 0.13 0.69 -0.15 -0.55 8.37 8.49 2bfmB1 LEU 154 HA 0.11 0.01 0.34 -0.75 4.35 4.06 2bfmB1 LEU 154 HB2 0.04 0.10 0.07 -0.04 1.64 1.82 2bfmB1 LEU 154 HB3 0.05 -0.02 -0.07 -0.04 1.64 1.56 2bfmB1 LEU 154 HG 0.08 0.02 -0.04 -0.04 1.64 1.65 2bfmB1 LEU 154 HD13 -0.02 -0.03 -0.18 -0.04 0.93 0.66 2bfmB1 LEU 154 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 2bfmB1 ILE 155 H -0.00 0.60 -0.18 -0.55 8.25 8.13 2bfmB1 ILE 155 HA -0.01 0.02 0.35 -0.75 4.18 3.78 2bfmB1 ILE 155 HB -0.06 0.12 0.16 -0.04 1.89 2.07 2bfmB1 ILE 155 HG12 -0.10 -0.06 -0.04 -0.04 1.49 1.25 2bfmB1 ILE 155 HG13 -0.03 0.28 0.08 -0.04 1.21 1.50 2bfmB1 ILE 155 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 2bfmB1 ILE 155 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 2bfmB1 LYS 156 H -0.11 0.52 -0.14 -0.55 8.42 8.13 2bfmB1 LYS 156 HA -0.01 0.02 0.36 -0.75 4.32 3.93 2bfmB1 LYS 156 HB2 -0.38 0.06 0.11 -0.04 1.87 1.61 2bfmB1 LYS 156 HB3 0.03 0.07 0.16 -0.04 1.79 2.01 2bfmB1 LYS 156 HG2 0.04 -0.02 -0.11 -0.04 1.46 1.32 2bfmB1 LYS 156 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.42 2bfmB1 LYS 156 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.59 2bfmB1 LYS 156 HD3 -0.34 0.02 -0.02 -0.04 1.68 1.29 2bfmB1 LYS 156 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2bfmB1 LYS 156 HE3 -0.17 -0.01 -0.04 -0.04 2.99 2.73 2bfmB1 ALA 157 H 0.15 0.66 -0.14 -0.55 8.40 8.51 2bfmB1 ALA 157 HA 0.15 -0.03 0.39 -0.75 4.34 4.09 2bfmB1 ALA 157 HB3 0.09 0.00 0.05 -0.04 1.41 1.52 2bfmB1 PHE 158 H 0.25 0.65 -0.14 -0.55 8.34 8.55 2bfmB1 PHE 158 HA 0.10 -0.01 0.38 -0.75 4.62 4.33 2bfmB1 PHE 158 HB2 0.06 -0.02 0.06 -0.04 3.15 3.20 2bfmB1 PHE 158 HB3 0.03 0.10 0.15 -0.04 3.06 3.30 2bfmB1 PHE 158 HD2 0.04 -0.02 -0.26 -0.04 7.28 7.00 2bfmB1 PHE 158 HE2 0.04 -0.04 -0.39 -0.04 7.38 6.96 2bfmB1 PHE 158 HZ 0.28 0.18 -0.19 -0.04 7.32 7.55 2bfmB1 ALA 159 H 0.22 0.70 -0.12 -0.55 8.40 8.65 2bfmB1 ALA 159 HA 0.08 0.05 0.44 -0.75 4.34 4.15 2bfmB1 ALA 159 HB3 0.08 0.01 0.06 -0.04 1.41 1.53 2bfmB1 HIS 160 H 0.14 0.57 -0.03 -0.55 8.41 8.54 2bfmB1 HIS 160 HA -0.02 0.02 0.47 -0.75 4.63 4.34 2bfmB1 HIS 160 HB2 0.01 -0.03 0.08 -0.04 3.26 3.29 2bfmB1 HIS 160 HB3 -0.01 0.09 0.08 -0.04 3.20 3.32 2bfmB1 HIS 160 HD2 -0.05 -0.00 -0.12 -0.04 6.97 6.76 2bfmB1 HIS 160 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.66 2bfmB1 ARG 161 H -0.06 0.40 -0.43 -0.55 8.46 7.82 2bfmB1 ARG 161 HA -0.41 -0.00 0.37 -0.75 4.34 3.54 2bfmB1 ARG 161 HB2 -0.16 0.21 0.18 -0.04 1.90 2.08 2bfmB1 ARG 161 HB3 -0.46 -0.02 -0.04 -0.04 1.80 1.23 2bfmB1 ARG 161 HG2 -0.14 0.04 -0.02 -0.04 1.67 1.51 2bfmB1 ARG 161 HG3 -0.23 -0.08 -0.10 -0.04 1.67 1.22 2bfmB1 ARG 161 HD2 -1.11 0.04 -0.04 -0.04 3.22 2.07 2bfmB1 ARG 161 HD3 -0.38 -0.02 -0.07 -0.04 3.22 2.70 2bfmB1 VAL 162 H -0.23 0.38 -0.06 -0.55 8.24 7.79 2bfmB1 VAL 162 HA -0.17 0.05 0.52 -0.75 4.13 3.78 2bfmB1 VAL 162 HB -0.26 0.04 0.16 -0.04 2.12 2.02 2bfmB1 VAL 162 HG13 -0.51 0.00 -0.03 -0.04 0.97 0.39 2bfmB1 VAL 162 HG23 -0.74 0.07 0.07 -0.04 0.95 0.31 2bfmB1 ALA 163 H -0.13 0.52 -0.10 -0.55 8.40 8.14 2bfmB1 ALA 163 HA -0.06 0.03 0.39 -0.75 4.34 3.95 2bfmB1 ALA 163 HB3 -0.02 -0.03 0.10 -0.04 1.41 1.42 2bfmB1 GLY 164 H -0.29 0.47 -0.31 -0.55 8.43 7.76 2bfmB1 GLY 164 HA2 -0.13 -0.05 0.41 -0.51 4.01 3.73 2bfmB1 GLY 164 HA3 -0.32 -0.04 0.25 -0.51 4.01 3.40 2bfmB1 THR 165 H -0.10 0.32 -0.47 -0.55 8.28 7.48 2bfmB1 THR 165 HA 0.01 0.01 0.60 -0.75 4.39 4.26 2bfmB1 THR 165 HB 0.04 0.13 0.11 -0.04 4.32 4.56 2bfmB1 THR 165 HG23 0.14 -0.00 -0.15 -0.04 1.22 1.16 2bfmB1 PRO 166 HA -0.01 0.03 0.46 -0.51 4.44 4.42 2bfmB1 PRO 166 HB2 -0.09 -0.07 0.08 -0.04 2.28 2.15 2bfmB1 PRO 166 HB3 -0.05 -0.02 0.11 -0.04 2.02 2.02 2bfmB1 PRO 166 HG2 0.04 0.00 0.10 -0.04 2.03 2.13 2bfmB1 PRO 166 HG3 0.00 0.06 0.11 -0.04 2.03 2.16 2bfmB1 PRO 166 HD2 0.12 0.07 0.21 -0.04 3.68 4.04 2bfmB1 PRO 166 HD3 0.03 0.31 0.32 -0.04 3.65 4.27 2bfmB1 ALA 167 H -0.00 0.11 0.20 -0.55 8.40 8.16 2bfmB1 ALA 167 HA 0.04 0.19 0.38 -0.75 4.34 4.19 2bfmB1 ALA 167 HB3 0.01 -0.00 0.13 -0.04 1.41 1.51 2bfmB1 LYS 168 H -0.05 -0.00 -0.28 -0.55 8.42 7.53 2bfmB1 LYS 168 HA -0.01 0.08 0.38 -0.75 4.32 4.02 2bfmB1 LYS 168 HB2 -0.17 0.04 -0.02 -0.04 1.87 1.68 2bfmB1 LYS 168 HB3 -0.07 -0.03 0.08 -0.04 1.79 1.72 2bfmB1 LYS 168 HG2 -0.23 0.03 -0.09 -0.04 1.46 1.14 2bfmB1 LYS 168 HG3 -0.22 -0.00 -0.02 -0.04 1.46 1.18 2bfmB1 LYS 168 HD2 -0.06 0.02 0.02 -0.04 1.69 1.63 2bfmB1 LYS 168 HD3 -0.05 -0.11 0.04 -0.04 1.68 1.51 2bfmB1 LYS 168 HE2 -0.10 0.04 0.01 -0.04 2.99 2.90 2bfmB1 LYS 168 HE3 -0.05 -0.00 0.02 -0.04 2.99 2.92 2bfmB1 HIS 169 H 0.04 0.62 -0.32 -0.55 8.41 8.21 2bfmB1 HIS 169 HA 0.02 0.13 0.77 -0.75 4.63 4.80 2bfmB1 HIS 169 HB2 0.03 0.08 0.06 -0.04 3.26 3.39 2bfmB1 HIS 169 HB3 0.04 0.01 0.10 -0.04 3.20 3.30 2bfmB1 HIS 169 HD2 0.02 -0.01 0.02 -0.04 6.97 6.96 2bfmB1 HIS 169 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.64 2bfmB1 ARG 170 H 0.11 0.30 -0.21 -0.55 8.46 8.11 2bfmB1 ARG 170 HA 0.19 -0.00 0.47 -0.75 4.34 4.25 2bfmB1 ARG 170 HB2 0.12 0.10 0.14 -0.04 1.90 2.23 2bfmB1 ARG 170 HB3 0.30 0.09 0.08 -0.04 1.80 2.23 2bfmB1 ARG 170 HG2 0.16 -0.03 0.04 -0.04 1.67 1.80 2bfmB1 ARG 170 HG3 0.10 0.02 -0.21 -0.04 1.67 1.54 2bfmB1 ARG 170 HD2 0.08 -0.10 0.06 -0.04 3.22 3.22 2bfmB1 ARG 170 HD3 0.10 -0.01 0.02 -0.04 3.22 3.29 2bfmB1 GLY 171 H 0.07 0.04 0.17 -0.55 8.43 8.17 2bfmB1 GLY 171 HA2 -0.12 0.12 0.53 -0.51 4.01 4.03 2bfmB1 GLY 171 HA3 -0.37 -0.05 0.32 -0.51 4.01 3.40 2bfmB1 THR 172 H -0.17 0.09 0.13 -0.55 8.28 7.78 2bfmB1 THR 172 HA -0.05 0.28 0.83 -0.75 4.39 4.69 2bfmB1 THR 172 HB -0.03 -0.01 0.16 -0.04 4.32 4.40 2bfmB1 THR 172 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.10 2bfmB1 ASN 173 H -0.29 0.01 -0.15 -0.55 8.53 7.56 2bfmB1 ASN 173 HA -0.02 0.24 0.72 -0.75 4.76 4.94 2bfmB1 ASN 173 HB2 -0.05 -0.04 -0.21 -0.04 2.88 2.53 2bfmB1 ASN 173 HB3 -0.05 -0.05 0.13 -0.04 2.79 2.78 2bfmB1 ASN 173 HD21 -0.01 0.18 -0.14 -0.04 7.03 7.03 2bfmB1 ASN 173 HD22 0.00 -0.14 0.03 -0.04 7.74 7.59 2bfmB1 TYR 174 H 0.06 0.24 0.02 -0.55 8.29 8.06 2bfmB1 TYR 174 HA 0.18 0.24 0.77 -0.75 4.56 5.00 2bfmB1 TYR 174 HB2 0.12 0.16 0.12 -0.04 3.06 3.42 2bfmB1 TYR 174 HB3 0.30 -0.07 0.02 -0.04 2.98 3.19 2bfmB1 TYR 174 HD2 0.14 0.13 0.07 -0.04 7.15 7.45 2bfmB1 TYR 174 HE2 -0.03 0.11 0.05 -0.04 6.85 6.94 2bfmB1 SER 175 H 0.25 0.56 0.43 -0.55 8.46 9.16 2bfmB1 SER 175 HA 0.04 0.18 0.98 -0.75 4.49 4.94 2bfmB1 SER 175 HB2 0.03 0.15 -0.21 -0.04 3.95 3.87 2bfmB1 SER 175 HB3 0.04 -0.01 0.04 -0.04 3.93 3.96 2bfmB1 ILE 176 H -0.07 0.80 0.36 -0.55 8.25 8.79 2bfmB1 ILE 176 HA -0.18 0.20 1.12 -0.75 4.18 4.56 2bfmB1 ILE 176 HB -0.15 0.02 0.18 -0.04 1.89 1.91 2bfmB1 ILE 176 HG12 -0.81 -0.06 -0.06 -0.04 1.49 0.52 2bfmB1 ILE 176 HG13 -0.46 0.02 -0.26 -0.04 1.21 0.48 2bfmB1 ILE 176 HG23 -0.16 -0.04 -0.15 -0.04 0.93 0.54 2bfmB1 ILE 176 HD13 -0.36 -0.01 -0.11 -0.04 0.88 0.36 2bfmB1 ILE 177 H -0.08 0.69 0.43 -0.55 8.25 8.74 2bfmB1 ILE 177 HA -0.04 0.25 0.97 -0.75 4.18 4.61 2bfmB1 ILE 177 HB -0.04 -0.06 0.08 -0.04 1.89 1.83 2bfmB1 ILE 177 HG12 -0.05 0.03 -0.39 -0.04 1.49 1.04 2bfmB1 ILE 177 HG13 -0.04 0.02 -0.16 -0.04 1.21 0.99 2bfmB1 ILE 177 HG23 -0.02 -0.04 -0.28 -0.04 0.93 0.55 2bfmB1 ILE 177 HD13 -0.02 0.03 -0.23 -0.04 0.88 0.62 2bfmB1 ASN 178 H -0.03 0.67 0.38 -0.55 8.53 9.00 2bfmB1 ASN 178 HA -0.03 0.09 0.96 -0.75 4.76 5.03 2bfmB1 ASN 178 HB2 -0.03 0.01 0.11 -0.04 2.88 2.93 2bfmB1 ASN 178 HB3 -0.03 0.04 -0.06 -0.04 2.79 2.70 2bfmB1 ASN 178 HD21 -0.03 -0.01 -0.18 -0.04 7.03 6.78 2bfmB1 ASN 178 HD22 -0.02 -0.02 -0.10 -0.04 7.74 7.56 2bfmB1 MET 179 H -0.02 0.68 0.28 -0.55 8.47 8.86 2bfmB1 MET 179 HA -0.01 0.08 0.84 -0.75 4.52 4.67 2bfmB1 MET 179 HB2 0.00 0.11 0.35 -0.04 2.15 2.57 2bfmB1 MET 179 HB3 -0.00 -0.01 0.13 -0.04 2.03 2.11 2bfmB1 MET 179 HG2 -0.00 0.07 -0.15 -0.04 2.63 2.51 2bfmB1 MET 179 HG3 0.01 -0.10 0.01 -0.04 2.56 2.44 2bfmB1 MET 179 HE3 0.00 -0.01 -0.06 -0.04 2.10 1.99 2bfmB1 VAL 180 H -0.02 0.45 0.22 -0.55 8.24 8.35 2bfmB1 VAL 180 HA -0.05 0.22 0.83 -0.75 4.13 4.37 2bfmB1 VAL 180 HB -0.05 -0.12 0.12 -0.04 2.12 2.03 2bfmB1 VAL 180 HG13 -0.04 0.04 -0.25 -0.04 0.97 0.67 2bfmB1 VAL 180 HG23 -0.02 -0.02 -0.29 -0.04 0.95 0.59 2bfmB1 ASP 181 H -0.04 0.22 0.06 -0.55 8.40 8.09 2bfmB1 ASP 181 HA -0.00 0.26 0.84 -0.75 4.63 4.98 2bfmB1 ASP 181 HB2 -0.00 0.12 -0.25 -0.04 2.71 2.53 2bfmB1 ASP 181 HB3 -0.02 -0.09 0.06 -0.04 2.70 2.61 2bfmB1 ALA 182 H 0.01 0.63 -0.10 -0.55 8.40 8.39 2bfmB1 ALA 182 HA -0.01 0.09 0.37 -0.75 4.34 4.04 2bfmB1 ALA 182 HB3 0.02 0.06 -0.11 -0.04 1.41 1.33 2bfmB1 MET 183 H 0.01 0.12 -0.32 -0.55 8.47 7.73 2bfmB1 MET 183 HA -0.06 0.22 0.64 -0.75 4.52 4.56 2bfmB1 MET 183 HB2 0.01 0.01 -0.04 -0.04 2.15 2.09 2bfmB1 MET 183 HB3 -0.07 0.14 0.04 -0.04 2.03 2.09 2bfmB1 MET 183 HG2 0.06 -0.08 -0.04 -0.04 2.63 2.52 2bfmB1 MET 183 HG3 0.05 0.07 -0.08 -0.04 2.56 2.56 2bfmB1 MET 183 HE3 -0.59 0.07 -0.14 -0.04 2.10 1.40 2bfmB1 THR 184 H -0.01 0.30 -0.30 -0.55 8.28 7.72 2bfmB1 THR 184 HA 0.02 0.04 0.26 -0.75 4.39 3.96 2bfmB1 THR 184 HB -0.03 0.04 0.04 -0.04 4.32 4.33 2bfmB1 THR 184 HG23 -0.02 -0.03 -0.02 -0.04 1.22 1.11 2bfmB1 ASN 185 H -0.02 0.13 -0.42 -0.55 8.53 7.68 2bfmB1 ASN 185 HA -0.02 0.08 0.53 -0.75 4.76 4.60 2bfmB1 ASN 185 HB2 -0.03 0.01 0.02 -0.04 2.88 2.83 2bfmB1 ASN 185 HB3 -0.03 0.06 -0.05 -0.04 2.79 2.73 2bfmB1 ASN 185 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 2bfmB1 ASN 185 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 2bfmB1 GLN 186 H -0.03 0.33 -0.55 -0.55 8.47 7.68 2bfmB1 GLN 186 HA -0.03 0.10 0.58 -0.75 4.36 4.26 2bfmB1 GLN 186 HB2 -0.10 -0.01 0.15 -0.04 2.15 2.14 2bfmB1 GLN 186 HB3 -0.08 -0.03 0.08 -0.04 2.02 1.96 2bfmB1 GLN 186 HG2 -0.06 0.01 -0.01 -0.04 2.40 2.30 2bfmB1 GLN 186 HG3 -0.06 -0.09 -0.44 -0.04 2.39 1.77 2bfmB1 GLN 186 HE21 -0.14 0.08 -0.01 -0.04 6.97 6.86 2bfmB1 GLN 186 HE22 -0.10 -0.07 0.02 -0.04 7.69 7.50 2bfmB1 PRO 187 HA 0.05 -0.03 0.16 -0.51 4.44 4.11 2bfmB1 PRO 187 HB2 0.05 -0.07 -0.16 -0.04 2.28 2.06 2bfmB1 PRO 187 HB3 0.07 -0.05 -0.02 -0.04 2.02 1.97 2bfmB1 PRO 187 HG2 0.02 -0.03 -0.03 -0.04 2.03 1.96 2bfmB1 PRO 187 HG3 0.02 0.26 0.02 -0.04 2.03 2.29 2bfmB1 PRO 187 HD2 0.01 0.04 -0.03 -0.04 3.68 3.66 2bfmB1 PRO 187 HD3 -0.00 0.25 -0.52 -0.04 3.65 3.34 2bfmB1 LEU 188 H 0.09 0.07 0.06 -0.55 8.37 8.05 2bfmB1 LEU 188 HA 0.06 0.14 0.59 -0.75 4.35 4.39 2bfmB1 LEU 188 HB2 -0.01 0.04 0.06 -0.04 1.64 1.70 2bfmB1 LEU 188 HB3 -0.06 -0.11 0.05 -0.04 1.64 1.48 2bfmB1 LEU 188 HG -0.07 0.05 -0.11 -0.04 1.64 1.48 2bfmB1 LEU 188 HD13 0.05 0.01 0.01 -0.04 0.93 0.96 2bfmB1 LEU 188 HD23 -0.49 -0.01 -0.06 -0.04 0.89 0.29 2bfmB1 LEU 189 H 0.10 0.20 0.13 -0.55 8.37 8.26 2bfmB1 LEU 189 HA 0.10 -0.02 0.37 -0.75 4.35 4.05 2bfmB1 LEU 189 HB2 0.07 0.09 0.13 -0.04 1.64 1.90 2bfmB1 LEU 189 HB3 0.10 0.01 0.11 -0.04 1.64 1.82 2bfmB1 LEU 189 HG 0.05 -0.07 -0.07 -0.04 1.64 1.52 2bfmB1 LEU 189 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 2bfmB1 LEU 189 HD23 0.05 0.01 -0.02 -0.04 0.89 0.88 2bfmB1 GLY 190 H 0.08 0.12 0.18 -0.55 8.43 8.27 2bfmB1 GLY 190 HA2 -0.01 -0.07 0.31 -0.51 4.01 3.73 2bfmB1 GLY 190 HA3 -0.04 0.18 0.49 -0.51 4.01 4.13 2bfmB1 TYR 191 H 0.24 0.49 -0.14 -0.55 8.29 8.33 2bfmB1 TYR 191 HA -0.03 0.09 0.83 -0.75 4.56 4.70 2bfmB1 TYR 191 HB2 0.08 0.18 0.02 -0.04 3.06 3.30 2bfmB1 TYR 191 HB3 0.10 -0.09 0.13 -0.04 2.98 3.08 2bfmB1 TYR 191 HD2 -0.31 0.06 -0.40 -0.04 7.15 6.46 2bfmB1 TYR 191 HE2 -0.64 0.05 -0.21 -0.04 6.85 6.00 2bfmB1 THR 192 H 0.05 0.20 -0.30 -0.55 8.28 7.68 2bfmB1 THR 192 HA 0.08 0.07 0.30 -0.75 4.39 4.09 2bfmB1 THR 192 HB 0.04 0.14 0.09 -0.04 4.32 4.55 2bfmB1 THR 192 HG23 0.05 0.02 -0.10 -0.04 1.22 1.15 2bfmB1 ILE 193 H 0.04 0.18 -0.05 -0.55 8.25 7.86 2bfmB1 ILE 193 HA 0.06 0.11 0.45 -0.75 4.18 4.05 2bfmB1 ILE 193 HB 0.00 -0.00 0.04 -0.04 1.89 1.89 2bfmB1 ILE 193 HG12 0.08 -0.02 0.02 -0.04 1.49 1.53 2bfmB1 ILE 193 HG13 0.07 0.03 -0.02 -0.04 1.21 1.25 2bfmB1 ILE 193 HG23 0.06 0.01 -0.14 -0.04 0.93 0.82 2bfmB1 ILE 193 HD13 0.22 0.01 -0.00 -0.04 0.88 1.07 2bfmB1 TYR 194 H 0.10 0.12 -0.18 -0.55 8.29 7.77 2bfmB1 TYR 194 HA -0.13 0.09 0.43 -0.75 4.56 4.19 2bfmB1 TYR 194 HB2 0.01 -0.02 0.12 -0.04 3.06 3.12 2bfmB1 TYR 194 HB3 0.13 0.10 0.13 -0.04 2.98 3.30 2bfmB1 TYR 194 HD2 0.13 0.08 -0.00 -0.04 7.15 7.31 2bfmB1 TYR 194 HE2 0.02 0.02 -0.08 -0.04 6.85 6.77 2bfmB1 THR 195 H 0.14 0.56 -0.08 -0.55 8.28 8.35 2bfmB1 THR 195 HA -0.17 0.01 0.40 -0.75 4.39 3.87 2bfmB1 THR 195 HB 0.05 0.07 0.09 -0.04 4.32 4.50 2bfmB1 THR 195 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.14 2bfmB1 MET 196 H -0.07 0.60 -0.12 -0.55 8.47 8.32 2bfmB1 MET 196 HA -0.03 0.02 0.41 -0.75 4.52 4.16 2bfmB1 MET 196 HB2 -0.03 0.07 0.22 -0.04 2.15 2.36 2bfmB1 MET 196 HB3 0.22 -0.04 0.01 -0.04 2.03 2.17 2bfmB1 MET 196 HG2 0.07 -0.02 0.03 -0.04 2.63 2.67 2bfmB1 MET 196 HG3 0.04 0.12 0.07 -0.04 2.56 2.75 2bfmB1 MET 196 HE3 0.13 0.00 -0.02 -0.04 2.10 2.17 2bfmB1 ALA 197 H -0.47 0.58 -0.24 -0.55 8.40 7.72 2bfmB1 ALA 197 HA -0.65 -0.02 0.40 -0.75 4.34 3.32 2bfmB1 ALA 197 HB3 -0.63 0.01 0.02 -0.04 1.41 0.77 2bfmB1 LYS 198 H -0.40 0.46 -0.15 -0.55 8.42 7.78 2bfmB1 LYS 198 HA -0.21 0.14 0.53 -0.75 4.32 4.02 2bfmB1 LYS 198 HB2 -0.33 0.07 0.16 -0.04 1.87 1.73 2bfmB1 LYS 198 HB3 -0.20 -0.11 0.05 -0.04 1.79 1.49 2bfmB1 LYS 198 HG2 -1.00 0.13 0.03 -0.04 1.46 0.57 2bfmB1 LYS 198 HG3 -0.48 -0.08 -0.06 -0.04 1.46 0.80 2bfmB1 LYS 198 HD2 -0.17 -0.08 0.11 -0.04 1.69 1.51 2bfmB1 LYS 198 HD3 -0.25 0.04 -0.01 -0.04 1.68 1.42 2bfmB1 LYS 198 HE2 -0.05 -0.10 -0.08 -0.04 2.99 2.72 2bfmB1 LYS 198 HE3 -0.05 0.01 -0.14 -0.04 2.99 2.77 2bfmB1 GLY 199 H -0.14 0.49 -0.19 -0.55 8.43 8.05 2bfmB1 GLY 199 HA2 -0.06 -0.00 0.41 -0.51 4.01 3.86 2bfmB1 GLY 199 HA3 -0.05 0.09 0.30 -0.51 4.01 3.83 2bfmB1 ALA 200 H -0.07 0.42 -0.25 -0.55 8.40 7.96 2bfmB1 ALA 200 HA -0.00 0.02 0.52 -0.75 4.34 4.12 2bfmB1 ALA 200 HB3 0.06 0.05 0.10 -0.04 1.41 1.58 2bfmB1 LEU 201 H -0.08 0.42 -0.21 -0.55 8.37 7.96 2bfmB1 LEU 201 HA -0.03 0.01 0.46 -0.75 4.35 4.04 2bfmB1 LEU 201 HB2 -0.07 0.29 0.25 -0.04 1.64 2.06 2bfmB1 LEU 201 HB3 -0.08 0.04 0.18 -0.04 1.64 1.75 2bfmB1 LEU 201 HG -0.04 -0.11 -0.16 -0.04 1.64 1.29 2bfmB1 LEU 201 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.91 2bfmB1 LEU 201 HD23 -0.05 0.05 0.04 -0.04 0.89 0.88 2bfmB1 GLU 202 H -0.05 0.52 -0.11 -0.55 8.60 8.41 2bfmB1 GLU 202 HA -0.03 0.01 0.39 -0.75 4.29 3.91 2bfmB1 GLU 202 HB2 -0.04 0.14 0.15 -0.04 2.09 2.30 2bfmB1 GLU 202 HB3 -0.03 -0.01 -0.05 -0.04 1.99 1.86 2bfmB1 GLU 202 HG2 -0.03 -0.05 -0.02 -0.04 2.34 2.20 2bfmB1 GLU 202 HG3 -0.05 0.03 0.02 -0.04 2.34 2.31 2bfmB1 GLY 203 H -0.02 0.40 -0.33 -0.55 8.43 7.94 2bfmB1 GLY 203 HA2 -0.01 -0.00 0.38 -0.51 4.01 3.86 2bfmB1 GLY 203 HA3 -0.02 0.08 0.30 -0.51 4.01 3.87 2bfmB1 LEU 204 H -0.01 0.52 -0.16 -0.55 8.37 8.17 2bfmB1 LEU 204 HA 0.02 -0.03 0.43 -0.75 4.35 4.01 2bfmB1 LEU 204 HB2 0.02 -0.00 0.09 -0.04 1.64 1.70 2bfmB1 LEU 204 HB3 0.00 0.17 0.16 -0.04 1.64 1.93 2bfmB1 LEU 204 HG 0.02 0.02 -0.27 -0.04 1.64 1.36 2bfmB1 LEU 204 HD13 0.13 -0.03 0.01 -0.04 0.93 1.01 2bfmB1 LEU 204 HD23 0.05 0.02 -0.20 -0.04 0.89 0.72 2bfmB1 THR 205 H -0.01 0.50 -0.27 -0.55 8.28 7.95 2bfmB1 THR 205 HA -0.02 0.00 0.28 -0.75 4.39 3.91 2bfmB1 THR 205 HB -0.02 0.20 0.04 -0.04 4.32 4.50 2bfmB1 THR 205 HG23 -0.02 -0.03 -0.40 -0.04 1.22 0.74 2bfmB1 ARG 206 H -0.01 0.39 -0.22 -0.55 8.46 8.07 2bfmB1 ARG 206 HA -0.01 0.09 0.63 -0.75 4.34 4.30 2bfmB1 ARG 206 HB2 -0.01 0.05 0.16 -0.04 1.90 2.07 2bfmB1 ARG 206 HB3 -0.01 -0.04 0.06 -0.04 1.80 1.77 2bfmB1 ARG 206 HG2 -0.01 0.15 0.07 -0.04 1.67 1.85 2bfmB1 ARG 206 HG3 -0.01 0.08 0.02 -0.04 1.67 1.72 2bfmB1 ARG 206 HD2 -0.01 -0.03 0.04 -0.04 3.22 3.18 2bfmB1 ARG 206 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 2bfmB1 SER 207 H -0.00 0.55 -0.01 -0.55 8.46 8.45 2bfmB1 SER 207 HA 0.00 0.01 0.38 -0.75 4.49 4.13 2bfmB1 SER 207 HB2 0.00 0.06 0.13 -0.04 3.95 4.10 2bfmB1 SER 207 HB3 0.02 0.02 0.14 -0.04 3.93 4.07 2bfmB1 ALA 208 H 0.01 0.71 -0.04 -0.55 8.40 8.54 2bfmB1 ALA 208 HA 0.02 -0.01 0.38 -0.75 4.34 3.98 2bfmB1 ALA 208 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 2bfmB1 ALA 209 H -0.01 0.41 -0.27 -0.55 8.40 7.99 2bfmB1 ALA 209 HA -0.01 0.03 0.36 -0.75 4.34 3.97 2bfmB1 ALA 209 HB3 -0.02 0.05 0.21 -0.04 1.41 1.62 2bfmB1 LEU 210 H -0.00 0.42 -0.23 -0.55 8.37 8.01 2bfmB1 LEU 210 HA -0.01 0.03 0.38 -0.75 4.35 3.99 2bfmB1 LEU 210 HB2 -0.01 0.01 0.13 -0.04 1.64 1.73 2bfmB1 LEU 210 HB3 -0.00 0.09 0.16 -0.04 1.64 1.85 2bfmB1 LEU 210 HG -0.00 0.01 -0.13 -0.04 1.64 1.47 2bfmB1 LEU 210 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2bfmB1 LEU 210 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.81 2bfmB1 GLU 211 H 0.01 0.51 -0.01 -0.55 8.60 8.56 2bfmB1 GLU 211 HA 0.01 0.03 0.52 -0.75 4.29 4.09 2bfmB1 GLU 211 HB2 0.02 -0.03 0.11 -0.04 2.09 2.14 2bfmB1 GLU 211 HB3 0.02 0.04 0.09 -0.04 1.99 2.10 2bfmB1 GLU 211 HG2 0.02 0.02 -0.12 -0.04 2.34 2.22 2bfmB1 GLU 211 HG3 0.02 -0.02 0.09 -0.04 2.34 2.39 2bfmB1 LEU 212 H 0.01 0.69 -0.13 -0.55 8.37 8.39 2bfmB1 LEU 212 HA 0.02 0.08 0.71 -0.75 4.35 4.41 2bfmB1 LEU 212 HB2 0.02 0.20 -0.01 -0.04 1.64 1.81 2bfmB1 LEU 212 HB3 0.03 -0.09 0.11 -0.04 1.64 1.64 2bfmB1 LEU 212 HG 0.02 0.05 0.01 -0.04 1.64 1.67 2bfmB1 LEU 212 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 2bfmB1 LEU 212 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.73 2bfmB1 ALA 213 H 0.01 0.25 -0.36 -0.55 8.40 7.75 2bfmB1 ALA 213 HA 0.01 0.08 0.39 -0.75 4.34 4.07 2bfmB1 ALA 213 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2bfmB1 PRO 214 HA 0.02 0.05 0.46 -0.51 4.44 4.45 2bfmB1 PRO 214 HB2 0.01 0.04 -0.04 -0.04 2.28 2.25 2bfmB1 PRO 214 HB3 0.01 -0.04 0.09 -0.04 2.02 2.05 2bfmB1 PRO 214 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 2bfmB1 PRO 214 HG3 0.01 -0.03 0.06 -0.04 2.03 2.03 2bfmB1 PRO 214 HD2 0.01 0.25 -0.24 -0.04 3.68 3.66 2bfmB1 PRO 214 HD3 0.01 0.17 0.06 -0.04 3.65 3.84 2bfmB1 LEU 215 H 0.02 0.32 -0.46 -0.55 8.37 7.71 2bfmB1 LEU 215 HA 0.03 0.13 0.71 -0.75 4.35 4.46 2bfmB1 LEU 215 HB2 0.00 0.08 0.09 -0.04 1.64 1.78 2bfmB1 LEU 215 HB3 -0.03 -0.00 0.13 -0.04 1.64 1.69 2bfmB1 LEU 215 HG 0.00 -0.07 -0.09 -0.04 1.64 1.45 2bfmB1 LEU 215 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 2bfmB1 LEU 215 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.83 2bfmB1 GLN 216 H 0.04 0.51 -0.34 -0.55 8.47 8.13 2bfmB1 GLN 216 HA 0.05 0.07 0.29 -0.75 4.36 4.02 2bfmB1 GLN 216 HB2 0.14 0.12 0.08 -0.04 2.15 2.46 2bfmB1 GLN 216 HB3 0.09 -0.04 0.18 -0.04 2.02 2.21 2bfmB1 GLN 216 HG2 0.05 0.05 -0.03 -0.04 2.40 2.42 2bfmB1 GLN 216 HG3 0.07 0.01 -0.33 -0.04 2.39 2.09 2bfmB1 GLN 216 HE21 0.04 -0.07 0.00 -0.04 6.97 6.90 2bfmB1 GLN 216 HE22 0.04 0.01 -0.01 -0.04 7.69 7.69 2bfmB1 ILE 217 H 0.06 0.30 -0.30 -0.55 8.25 7.77 2bfmB1 ILE 217 HA 0.20 0.17 0.71 -0.75 4.18 4.50 2bfmB1 ILE 217 HB 0.06 -0.02 0.03 -0.04 1.89 1.92 2bfmB1 ILE 217 HG12 0.03 -0.00 -0.09 -0.04 1.49 1.39 2bfmB1 ILE 217 HG13 0.00 0.14 -0.23 -0.04 1.21 1.08 2bfmB1 ILE 217 HG23 0.11 -0.03 -0.28 -0.04 0.93 0.69 2bfmB1 ILE 217 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.78 2bfmB1 ARG 218 H 0.08 0.58 0.20 -0.55 8.46 8.76 2bfmB1 ARG 218 HA 0.00 0.07 0.73 -0.75 4.34 4.39 2bfmB1 ARG 218 HB2 0.01 -0.01 0.17 -0.04 1.90 2.03 2bfmB1 ARG 218 HB3 -0.01 0.04 0.12 -0.04 1.80 1.90 2bfmB1 ARG 218 HG2 -0.00 -0.06 -0.12 -0.04 1.67 1.45 2bfmB1 ARG 218 HG3 0.04 0.12 -0.01 -0.04 1.67 1.78 2bfmB1 ARG 218 HD2 -0.01 0.25 -0.01 -0.04 3.22 3.40 2bfmB1 ARG 218 HD3 0.01 0.13 -0.01 -0.04 3.22 3.30 2bfmB1 VAL 219 H -0.02 0.15 0.22 -0.55 8.24 8.04 2bfmB1 VAL 219 HA -0.05 0.32 1.08 -0.75 4.13 4.73 2bfmB1 VAL 219 HB -0.02 -0.01 0.16 -0.04 2.12 2.21 2bfmB1 VAL 219 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.78 2bfmB1 VAL 219 HG23 -0.04 0.03 -0.36 -0.04 0.95 0.54 2bfmB1 ASN 220 H -0.03 0.70 0.36 -0.55 8.53 9.01 2bfmB1 ASN 220 HA -0.02 0.09 0.91 -0.75 4.76 4.99 2bfmB1 ASN 220 HB2 -0.01 0.07 -0.01 -0.04 2.88 2.88 2bfmB1 ASN 220 HB3 0.00 0.03 0.13 -0.04 2.79 2.92 2bfmB1 ASN 220 HD21 -0.02 0.37 -0.46 -0.04 7.03 6.88 2bfmB1 ASN 220 HD22 -0.02 0.09 -0.22 -0.04 7.74 7.55 2bfmB1 GLY 221 H -0.00 0.70 0.41 -0.55 8.43 8.98 2bfmB1 GLY 221 HA2 -0.02 0.27 1.10 -0.51 4.01 4.86 2bfmB1 GLY 221 HA3 -0.01 -0.04 0.31 -0.51 4.01 3.76 2bfmB1 VAL 222 H -0.01 0.62 0.31 -0.55 8.24 8.61 2bfmB1 VAL 222 HA 0.01 0.21 0.89 -0.75 4.13 4.49 2bfmB1 VAL 222 HB 0.00 -0.01 0.04 -0.04 2.12 2.12 2bfmB1 VAL 222 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.78 2bfmB1 VAL 222 HG23 0.02 0.00 -0.22 -0.04 0.95 0.71 2bfmB1 GLY 223 H 0.00 0.73 0.09 -0.55 8.43 8.71 2bfmB1 GLY 223 HA2 -0.01 0.30 0.61 -0.51 4.01 4.40 2bfmB1 GLY 223 HA3 -0.00 -0.06 0.03 -0.51 4.01 3.47 2bfmB1 PRO 224 HA 0.01 0.26 0.58 -0.51 4.44 4.77 2bfmB1 PRO 224 HB2 -0.02 0.05 -0.12 -0.04 2.28 2.15 2bfmB1 PRO 224 HB3 -0.00 -0.01 0.02 -0.04 2.02 1.98 2bfmB1 PRO 224 HG2 -0.01 0.09 0.03 -0.04 2.03 2.10 2bfmB1 PRO 224 HG3 -0.00 0.01 -0.03 -0.04 2.03 1.97 2bfmB1 PRO 224 HD2 -0.01 0.39 0.21 -0.04 3.68 4.24 2bfmB1 PRO 224 HD3 -0.00 0.34 -0.03 -0.04 3.65 3.92 2bfmB1 GLY 225 H 0.02 0.26 0.15 -0.55 8.43 8.32 2bfmB1 GLY 225 HA2 0.08 0.08 0.77 -0.51 4.01 4.43 2bfmB1 GLY 225 HA3 0.10 0.00 0.40 -0.51 4.01 4.01 2bfmB1 LEU 226 H -0.01 0.21 0.16 -0.55 8.37 8.18 2bfmB1 LEU 226 HA -0.04 0.21 0.78 -0.75 4.35 4.54 2bfmB1 LEU 226 HB2 -0.16 0.03 0.17 -0.04 1.64 1.63 2bfmB1 LEU 226 HB3 -0.11 -0.02 0.01 -0.04 1.64 1.47 2bfmB1 LEU 226 HG -0.19 -0.06 -0.21 -0.04 1.64 1.14 2bfmB1 LEU 226 HD13 -0.33 0.02 -0.10 -0.04 0.93 0.47 2bfmB1 LEU 226 HD23 0.03 0.07 -0.05 -0.04 0.89 0.90 2bfmB1 SER 227 H -0.03 0.33 -0.03 -0.55 8.46 8.19 2bfmB1 SER 227 HA -0.00 0.10 0.89 -0.75 4.49 4.72 2bfmB1 SER 227 HB2 -0.01 0.03 0.00 -0.04 3.95 3.93 2bfmB1 SER 227 HB3 0.00 0.04 -0.16 -0.04 3.93 3.76 2bfmB1 VAL 228 H 0.03 0.52 0.08 -0.55 8.24 8.32 2bfmB1 VAL 228 HA 0.09 0.06 0.30 -0.75 4.13 3.83 2bfmB1 VAL 228 HB 0.04 0.05 0.18 -0.04 2.12 2.34 2bfmB1 VAL 228 HG13 0.05 0.00 0.03 -0.04 0.97 1.00 2bfmB1 VAL 228 HG23 0.02 -0.04 -0.23 -0.04 0.95 0.67 2bfmB1 LEU 229 H 0.11 0.02 -0.16 -0.55 8.37 7.80 2bfmB1 LEU 229 HA 0.09 0.04 0.32 -0.75 4.35 4.04 2bfmB1 LEU 229 HB2 0.01 -0.09 -0.02 -0.04 1.64 1.50 2bfmB1 LEU 229 HB3 0.33 0.02 -0.04 -0.04 1.64 1.91 2bfmB1 LEU 229 HG 0.15 0.10 -0.02 -0.04 1.64 1.83 2bfmB1 LEU 229 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 2bfmB1 LEU 229 HD23 -0.12 0.00 -0.07 -0.04 0.89 0.66 2bfmB1 VAL 230 H 0.12 0.10 0.18 -0.55 8.24 8.08 2bfmB1 VAL 230 HA 0.06 0.07 0.52 -0.75 4.13 4.03 2bfmB1 VAL 230 HB 0.05 -0.07 -0.01 -0.04 2.12 2.05 2bfmB1 VAL 230 HG13 0.05 0.02 0.07 -0.04 0.97 1.07 2bfmB1 VAL 230 HG23 0.10 0.01 0.11 -0.04 0.95 1.13 2bfmB1 ASP 231 H -0.11 0.14 0.07 -0.55 8.40 7.95 2bfmB1 ASP 231 HA -0.08 0.24 0.84 -0.75 4.63 4.87 2bfmB1 ASP 231 HB2 -0.66 0.02 0.16 -0.04 2.71 2.19 2bfmB1 ASP 231 HB3 -1.68 0.06 -0.05 -0.04 2.70 0.98 2bfmB1 ASP 232 H -0.00 0.17 -0.30 -0.55 8.40 7.72 2bfmB1 ASP 232 HA -0.04 0.16 0.79 -0.75 4.63 4.79 2bfmB1 ASP 232 HB2 0.00 0.02 0.14 -0.04 2.71 2.84 2bfmB1 ASP 232 HB3 -0.01 -0.00 0.07 -0.04 2.70 2.72 2bfmB1 MET 233 H -0.02 0.57 -0.30 -0.55 8.47 8.17 2bfmB1 MET 233 HA 0.03 0.07 0.37 -0.75 4.52 4.25 2bfmB1 MET 233 HB2 0.10 -0.01 0.04 -0.04 2.15 2.23 2bfmB1 MET 233 HB3 0.07 0.15 -0.07 -0.04 2.03 2.13 2bfmB1 MET 233 HG2 0.09 -0.21 -0.42 -0.04 2.63 2.04 2bfmB1 MET 233 HG3 0.19 0.07 -0.32 -0.04 2.56 2.46 2bfmB1 MET 233 HE3 0.06 -0.02 -0.14 -0.04 2.10 1.96 2bfmB1 PRO 234 HA 0.03 0.17 0.50 -0.51 4.44 4.63 2bfmB1 PRO 234 HB2 0.07 -0.20 0.05 -0.04 2.28 2.16 2bfmB1 PRO 234 HB3 0.04 0.09 0.14 -0.04 2.02 2.25 2bfmB1 PRO 234 HG2 0.05 0.06 0.09 -0.04 2.03 2.19 2bfmB1 PRO 234 HG3 0.04 0.09 0.09 -0.04 2.03 2.21 2bfmB1 PRO 234 HD2 0.08 0.09 0.18 -0.04 3.68 3.99 2bfmB1 PRO 234 HD3 0.05 0.17 0.17 -0.04 3.65 3.99 2bfmB1 PRO 235 HA 0.15 0.12 0.45 -0.51 4.44 4.65 2bfmB1 PRO 235 HB2 0.08 -0.02 0.11 -0.04 2.28 2.42 2bfmB1 PRO 235 HB3 0.09 0.08 0.11 -0.04 2.02 2.26 2bfmB1 PRO 235 HG2 0.03 0.06 0.12 -0.04 2.03 2.20 2bfmB1 PRO 235 HG3 0.00 0.10 0.14 -0.04 2.03 2.23 2bfmB1 PRO 235 HD2 0.04 0.07 0.25 -0.04 3.68 3.99 2bfmB1 PRO 235 HD3 0.01 0.21 0.25 -0.04 3.65 4.08 2bfmB1 ALA 236 H 0.09 0.14 -0.12 -0.55 8.40 7.96 2bfmB1 ALA 236 HA 0.09 0.09 0.37 -0.75 4.34 4.13 2bfmB1 ALA 236 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 2bfmB1 VAL 237 H 0.13 0.12 -0.27 -0.55 8.24 7.67 2bfmB1 VAL 237 HA 0.12 0.05 0.41 -0.75 4.13 3.96 2bfmB1 VAL 237 HB 0.15 0.09 0.05 -0.04 2.12 2.38 2bfmB1 VAL 237 HG13 0.26 0.01 -0.12 -0.04 0.97 1.07 2bfmB1 VAL 237 HG23 0.09 -0.01 0.02 -0.04 0.95 1.02 2bfmB1 TRP 238 H 0.34 0.43 -0.28 -0.55 7.97 7.91 2bfmB1 TRP 238 HA 0.08 0.03 0.40 -0.75 4.62 4.37 2bfmB1 TRP 238 HB2 0.02 -0.00 -0.02 -0.04 3.23 3.19 2bfmB1 TRP 238 HB3 0.03 0.13 0.13 -0.04 3.23 3.47 2bfmB1 TRP 238 HD1 -0.02 0.12 -0.13 -0.04 7.22 7.16 2bfmB1 TRP 238 HE1 -0.01 0.09 -0.33 -0.04 10.20 9.91 2bfmB1 TRP 238 HE3 0.01 0.05 -0.07 -0.04 7.59 7.53 2bfmB1 TRP 238 HZ2 -0.01 -0.03 -0.05 -0.04 7.44 7.32 2bfmB1 TRP 238 HZ3 0.00 0.00 -0.03 -0.04 7.13 7.06 2bfmB1 TRP 238 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.11 2bfmB1 GLU 239 H 0.25 0.65 0.01 -0.55 8.60 8.96 2bfmB1 GLU 239 HA -0.27 0.02 0.45 -0.75 4.29 3.75 2bfmB1 GLU 239 HB2 0.14 -0.03 0.06 -0.04 2.09 2.22 2bfmB1 GLU 239 HB3 0.07 0.03 0.13 -0.04 1.99 2.19 2bfmB1 GLU 239 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.26 2bfmB1 GLU 239 HG3 -0.02 0.03 -0.20 -0.04 2.34 2.11 2bfmB1 GLY 240 H 0.03 0.74 -0.09 -0.55 8.43 8.56 2bfmB1 GLY 240 HA2 -0.07 0.01 0.32 -0.51 4.01 3.76 2bfmB1 GLY 240 HA3 -0.07 0.03 0.28 -0.51 4.01 3.73 2bfmB1 HIS 241 H 0.04 0.43 -0.19 -0.55 8.41 8.15 2bfmB1 HIS 241 HA -0.08 0.01 0.31 -0.75 4.63 4.12 2bfmB1 HIS 241 HB2 -0.15 0.13 0.10 -0.04 3.26 3.30 2bfmB1 HIS 241 HB3 -0.12 -0.08 -0.01 -0.04 3.20 2.94 2bfmB1 HIS 241 HD2 0.05 -0.02 -0.01 -0.04 6.97 6.94 2bfmB1 HIS 241 HE1 0.06 -0.07 -0.02 -0.04 7.75 7.67 2bfmB1 ARG 242 H -0.28 0.38 -0.32 -0.55 8.46 7.69 2bfmB1 ARG 242 HA -0.30 -0.07 0.38 -0.75 4.34 3.60 2bfmB1 ARG 242 HB2 -0.47 0.12 0.18 -0.04 1.90 1.68 2bfmB1 ARG 242 HB3 -0.36 0.07 0.03 -0.04 1.80 1.50 2bfmB1 ARG 242 HG2 -0.52 -0.24 0.04 -0.04 1.67 0.90 2bfmB1 ARG 242 HG3 -0.84 0.09 0.01 -0.04 1.67 0.89 2bfmB1 ARG 242 HD2 -2.81 -0.04 -0.06 -0.04 3.22 0.26 2bfmB1 ARG 242 HD3 -1.65 0.05 -0.07 -0.04 3.22 1.51 2bfmB1 SER 243 H -0.16 0.65 -0.11 -0.55 8.46 8.30 2bfmB1 SER 243 HA -0.10 0.14 0.50 -0.75 4.49 4.27 2bfmB1 SER 243 HB2 -0.06 -0.07 0.16 -0.04 3.95 3.94 2bfmB1 SER 243 HB3 -0.08 -0.05 0.07 -0.04 3.93 3.83 2bfmB1 LYS 244 H -0.16 0.19 -0.82 -0.55 8.42 7.07 2bfmB1 LYS 244 HA -0.03 0.14 0.75 -0.75 4.32 4.42 2bfmB1 LYS 244 HB2 -0.11 0.07 -0.00 -0.04 1.87 1.79 2bfmB1 LYS 244 HB3 0.12 -0.07 0.02 -0.04 1.79 1.82 2bfmB1 LYS 244 HG2 -0.09 0.35 -0.08 -0.04 1.46 1.59 2bfmB1 LYS 244 HG3 -0.02 -0.12 -0.09 -0.04 1.46 1.20 2bfmB1 LYS 244 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 2bfmB1 LYS 244 HD3 -0.04 0.09 -0.32 -0.04 1.68 1.37 2bfmB1 LYS 244 HE2 -0.09 0.00 -0.13 -0.04 2.99 2.73 2bfmB1 LYS 244 HE3 -0.05 -0.06 -0.08 -0.04 2.99 2.76 2bfmB1 VAL 245 H -0.23 0.23 -0.12 -0.55 8.24 7.56 2bfmB1 VAL 245 HA -0.13 0.01 0.42 -0.75 4.13 3.67 2bfmB1 VAL 245 HB -0.15 -0.06 0.10 -0.04 2.12 1.97 2bfmB1 VAL 245 HG13 -0.09 0.01 -0.02 -0.04 0.97 0.84 2bfmB1 VAL 245 HG23 -0.38 0.02 -0.01 -0.04 0.95 0.54 2bfmB1 PRO 246 HA -0.04 0.11 0.36 -0.51 4.44 4.36 2bfmB1 PRO 246 HB2 -0.05 -0.04 0.09 -0.04 2.28 2.23 2bfmB1 PRO 246 HB3 -0.03 -0.00 0.07 -0.04 2.02 2.02 2bfmB1 PRO 246 HG2 0.02 0.11 0.02 -0.04 2.03 2.14 2bfmB1 PRO 246 HG3 0.03 0.12 0.06 -0.04 2.03 2.19 2bfmB1 PRO 246 HD2 0.00 0.22 0.06 -0.04 3.68 3.92 2bfmB1 PRO 246 HD3 0.09 0.11 0.13 -0.04 3.65 3.94 2bfmB1 LEU 247 H -0.13 0.51 0.08 -0.55 8.37 8.28 2bfmB1 LEU 247 HA -0.30 0.08 0.68 -0.75 4.35 4.07 2bfmB1 LEU 247 HB2 -0.25 -0.00 0.05 -0.04 1.64 1.39 2bfmB1 LEU 247 HB3 -0.29 -0.04 0.25 -0.04 1.64 1.52 2bfmB1 LEU 247 HG -1.89 0.03 -0.18 -0.04 1.64 -0.44 2bfmB1 LEU 247 HD13 -0.39 0.01 -0.01 -0.04 0.93 0.50 2bfmB1 LEU 247 HD23 -0.23 -0.03 0.01 -0.04 0.89 0.60 2bfmB1 TYR 248 H -0.15 0.23 0.15 -0.55 8.29 7.97 2bfmB1 TYR 248 HA -0.03 -0.00 0.32 -0.75 4.56 4.09 2bfmB1 TYR 248 HB2 -0.04 0.13 0.20 -0.04 3.06 3.30 2bfmB1 TYR 248 HB3 -0.03 -0.03 0.08 -0.04 2.98 2.95 2bfmB1 TYR 248 HD2 -0.02 0.04 -0.04 -0.04 7.15 7.09 2bfmB1 TYR 248 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.73 2bfmB1 GLN 249 H -0.04 0.18 -0.75 -0.55 8.47 7.31 2bfmB1 GLN 249 HA -0.07 0.35 0.28 -0.75 4.36 4.16 2bfmB1 GLN 249 HB2 -0.02 0.06 -0.00 -0.04 2.15 2.15 2bfmB1 GLN 249 HB3 -0.06 -0.07 0.17 -0.04 2.02 2.02 2bfmB1 GLN 249 HG2 -0.03 -0.05 -0.02 -0.04 2.40 2.26 2bfmB1 GLN 249 HG3 -0.04 0.23 -0.05 -0.04 2.39 2.50 2bfmB1 GLN 249 HE21 -0.02 -0.17 0.03 -0.04 6.97 6.77 2bfmB1 GLN 249 HE22 -0.05 0.50 0.04 -0.04 7.69 8.14 2bfmB1 ARG 250 H -0.04 0.18 -0.12 -0.55 8.46 7.94 2bfmB1 ARG 250 HA -0.17 0.04 0.58 -0.75 4.34 4.03 2bfmB1 ARG 250 HB2 -0.07 -0.12 0.09 -0.04 1.90 1.76 2bfmB1 ARG 250 HB3 -0.04 0.17 -0.32 -0.04 1.80 1.57 2bfmB1 ARG 250 HG2 0.09 -0.03 -0.21 -0.04 1.67 1.48 2bfmB1 ARG 250 HG3 0.03 0.07 -0.36 -0.04 1.67 1.37 2bfmB1 ARG 250 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.15 2bfmB1 ARG 250 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.09 2bfmB1 ASP 251 H -0.16 0.07 0.13 -0.55 8.40 7.89 2bfmB1 ASP 251 HA -0.10 0.18 0.66 -0.75 4.63 4.61 2bfmB1 ASP 251 HB2 -0.03 -0.13 -0.17 -0.04 2.71 2.34 2bfmB1 ASP 251 HB3 -0.12 0.03 -0.02 -0.04 2.70 2.55 2bfmB1 SER 252 H -0.02 0.64 0.49 -0.55 8.46 9.03 2bfmB1 SER 252 HA 0.02 0.19 0.66 -0.75 4.49 4.60 2bfmB1 SER 252 HB2 0.02 -0.06 0.12 -0.04 3.95 4.00 2bfmB1 SER 252 HB3 0.02 0.04 0.11 -0.04 3.93 4.06 2bfmB1 SER 253 H 0.01 0.13 0.18 -0.55 8.46 8.23 2bfmB1 SER 253 HA 0.02 0.18 0.70 -0.75 4.49 4.63 2bfmB1 SER 253 HB2 0.00 0.01 0.17 -0.04 3.95 4.09 2bfmB1 SER 253 HB3 -0.00 0.17 0.13 -0.04 3.93 4.18 2bfmB1 ALA 254 H 0.01 0.22 0.13 -0.55 8.40 8.21 2bfmB1 ALA 254 HA 0.01 0.12 0.41 -0.75 4.34 4.13 2bfmB1 ALA 254 HB3 0.01 0.04 -0.01 -0.04 1.41 1.41 2bfmB1 ALA 255 H 0.01 0.09 -0.13 -0.55 8.40 7.82 2bfmB1 ALA 255 HA 0.01 0.14 0.39 -0.75 4.34 4.13 2bfmB1 ALA 255 HB3 0.01 0.05 0.02 -0.04 1.41 1.45 2bfmB1 GLU 256 H 0.01 0.02 -0.30 -0.55 8.60 7.78 2bfmB1 GLU 256 HA 0.01 0.11 0.32 -0.75 4.29 3.98 2bfmB1 GLU 256 HB2 0.02 -0.00 0.11 -0.04 2.09 2.18 2bfmB1 GLU 256 HB3 0.03 0.05 0.04 -0.04 1.99 2.06 2bfmB1 GLU 256 HG2 0.02 0.09 0.04 -0.04 2.34 2.44 2bfmB1 GLU 256 HG3 -0.00 -0.05 0.02 -0.04 2.34 2.26 2bfmB1 VAL 257 H 0.01 0.15 -0.68 -0.55 8.24 7.17 2bfmB1 VAL 257 HA 0.02 0.16 0.76 -0.75 4.13 4.32 2bfmB1 VAL 257 HB 0.01 0.05 0.10 -0.04 2.12 2.24 2bfmB1 VAL 257 HG13 0.01 0.00 -0.15 -0.04 0.97 0.79 2bfmB1 VAL 257 HG23 0.01 0.01 -0.07 -0.04 0.95 0.85 2bfmB1 SER 258 H 0.01 0.68 0.16 -0.55 8.46 8.77 2bfmB1 SER 258 HA 0.01 0.02 0.36 -0.75 4.49 4.13 2bfmB1 SER 258 HB2 0.01 0.04 -0.22 -0.04 3.95 3.74 2bfmB1 SER 258 HB3 0.01 -0.02 -0.07 -0.04 3.93 3.82 2bfmB1 ASP 259 H 0.02 0.64 -0.23 -0.55 8.40 8.28 2bfmB1 ASP 259 HA 0.04 0.07 0.34 -0.75 4.63 4.33 2bfmB1 ASP 259 HB2 0.02 0.07 -0.02 -0.04 2.71 2.74 2bfmB1 ASP 259 HB3 0.03 0.00 -0.06 -0.04 2.70 2.63 2bfmB1 VAL 260 H 0.04 0.30 -0.41 -0.55 8.24 7.61 2bfmB1 VAL 260 HA 0.09 0.06 0.44 -0.75 4.13 3.96 2bfmB1 VAL 260 HB 0.04 0.14 0.10 -0.04 2.12 2.36 2bfmB1 VAL 260 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.87 2bfmB1 VAL 260 HG23 0.01 0.00 0.03 -0.04 0.95 0.95 2bfmB1 VAL 261 H 0.04 0.29 -0.14 -0.55 8.24 7.88 2bfmB1 VAL 261 HA 0.02 0.03 0.27 -0.75 4.13 3.70 2bfmB1 VAL 261 HB 0.00 0.14 0.09 -0.04 2.12 2.32 2bfmB1 VAL 261 HG13 -0.03 -0.00 -0.18 -0.04 0.97 0.72 2bfmB1 VAL 261 HG23 0.01 0.02 -0.06 -0.04 0.95 0.87 2bfmB1 ILE 262 H 0.04 0.50 -0.24 -0.55 8.25 7.99 2bfmB1 ILE 262 HA -0.02 0.05 0.27 -0.75 4.18 3.73 2bfmB1 ILE 262 HB 0.06 0.06 0.07 -0.04 1.89 2.04 2bfmB1 ILE 262 HG12 0.02 -0.05 -0.13 -0.04 1.49 1.28 2bfmB1 ILE 262 HG13 0.01 0.07 -0.33 -0.04 1.21 0.93 2bfmB1 ILE 262 HG23 0.05 0.00 -0.19 -0.04 0.93 0.75 2bfmB1 ILE 262 HD13 -0.03 0.01 -0.09 -0.04 0.88 0.73 2bfmB1 PHE 263 H 0.19 0.43 -0.23 -0.55 8.34 8.18 2bfmB1 PHE 263 HA 0.02 0.00 0.42 -0.75 4.62 4.30 2bfmB1 PHE 263 HB2 0.01 -0.03 0.09 -0.04 3.15 3.18 2bfmB1 PHE 263 HB3 0.01 0.06 0.16 -0.04 3.06 3.24 2bfmB1 PHE 263 HD2 0.01 0.01 -0.09 -0.04 7.28 7.17 2bfmB1 PHE 263 HE2 0.02 -0.02 -0.09 -0.04 7.38 7.25 2bfmB1 PHE 263 HZ 0.02 0.03 -0.13 -0.04 7.32 7.20 2bfmB1 LEU 264 H 0.11 0.54 -0.16 -0.55 8.37 8.32 2bfmB1 LEU 264 HA -0.21 0.00 0.37 -0.75 4.35 3.75 2bfmB1 LEU 264 HB2 0.02 0.07 0.01 -0.04 1.64 1.70 2bfmB1 LEU 264 HB3 -0.01 -0.01 -0.03 -0.04 1.64 1.55 2bfmB1 LEU 264 HG 0.21 0.01 -0.01 -0.04 1.64 1.81 2bfmB1 LEU 264 HD13 0.05 -0.04 -0.15 -0.04 0.93 0.75 2bfmB1 LEU 264 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.88 2bfmB1 CYS 265 H -0.07 0.25 -0.63 -0.55 8.50 7.50 2bfmB1 CYS 265 HA -0.05 0.11 0.54 -0.75 4.58 4.42 2bfmB1 CYS 265 HB2 -0.07 0.08 0.05 -0.04 2.97 2.99 2bfmB1 CYS 265 HB3 -0.05 -0.04 -0.03 -0.04 2.97 2.81 2bfmB1 SER 266 H -0.16 0.29 -0.18 -0.55 8.46 7.87 2bfmB1 SER 266 HA -0.01 0.07 0.43 -0.75 4.49 4.23 2bfmB1 SER 266 HB2 -0.04 -0.10 0.13 -0.04 3.95 3.90 2bfmB1 SER 266 HB3 -0.05 0.10 0.15 -0.04 3.93 4.09 2bfmB1 SER 267 H -0.04 0.15 0.17 -0.55 8.46 8.20 2bfmB1 SER 267 HA -0.04 0.20 0.38 -0.75 4.49 4.28 2bfmB1 SER 267 HB2 -0.02 0.04 0.12 -0.04 3.95 4.04 2bfmB1 SER 267 HB3 -0.03 0.07 0.14 -0.04 3.93 4.07 2bfmB1 LYS 268 H -0.09 0.03 -0.42 -0.55 8.42 7.39 2bfmB1 LYS 268 HA -0.01 0.07 0.44 -0.75 4.32 4.07 2bfmB1 LYS 268 HB2 -0.03 -0.02 0.04 -0.04 1.87 1.82 2bfmB1 LYS 268 HB3 0.06 0.02 -0.07 -0.04 1.79 1.76 2bfmB1 LYS 268 HG2 0.10 -0.02 0.03 -0.04 1.46 1.53 2bfmB1 LYS 268 HG3 0.03 0.01 0.03 -0.04 1.46 1.49 2bfmB1 LYS 268 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 2bfmB1 LYS 268 HD3 0.12 -0.00 -0.00 -0.04 1.68 1.75 2bfmB1 LYS 268 HE2 0.04 0.00 -0.00 -0.04 2.99 2.99 2bfmB1 LYS 268 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 2bfmB1 ALA 269 H -0.26 0.67 -0.38 -0.55 8.40 7.89 2bfmB1 ALA 269 HA -0.09 0.03 0.71 -0.75 4.34 4.24 2bfmB1 ALA 269 HB3 -0.52 0.05 0.04 -0.04 1.41 0.94 2bfmB1 LYS 270 H -0.02 0.35 -0.43 -0.55 8.42 7.77 2bfmB1 LYS 270 HA -0.00 0.17 0.25 -0.75 4.32 3.99 2bfmB1 LYS 270 HB2 0.03 0.02 0.16 -0.04 1.87 2.04 2bfmB1 LYS 270 HB3 0.00 0.04 0.16 -0.04 1.79 1.95 2bfmB1 LYS 270 HG2 0.03 0.13 0.07 -0.04 1.46 1.64 2bfmB1 LYS 270 HG3 0.08 -0.07 -0.19 -0.04 1.46 1.24 2bfmB1 LYS 270 HD2 0.05 -0.05 0.00 -0.04 1.69 1.65 2bfmB1 LYS 270 HD3 0.02 0.05 0.08 -0.04 1.68 1.78 2bfmB1 LYS 270 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 2bfmB1 LYS 270 HE3 0.01 0.11 0.04 -0.04 2.99 3.10 2bfmB1 TYR 271 H 0.13 0.01 -0.56 -0.55 8.29 7.33 2bfmB1 TYR 271 HA 0.01 0.25 0.92 -0.75 4.56 4.98 2bfmB1 TYR 271 HB2 0.01 -0.02 -0.02 -0.04 3.06 2.99 2bfmB1 TYR 271 HB3 0.02 -0.04 -0.04 -0.04 2.98 2.88 2bfmB1 TYR 271 HD2 0.01 0.02 -0.02 -0.04 7.15 7.13 2bfmB1 TYR 271 HE2 0.01 -0.03 0.01 -0.04 6.85 6.81 2bfmB1 ILE 272 H 0.04 0.50 -0.01 -0.55 8.25 8.23 2bfmB1 ILE 272 HA 0.00 0.03 0.71 -0.75 4.18 4.17 2bfmB1 ILE 272 HB 0.01 0.20 0.16 -0.04 1.89 2.21 2bfmB1 ILE 272 HG12 0.10 -0.04 -0.03 -0.04 1.49 1.47 2bfmB1 ILE 272 HG13 0.10 -0.06 0.00 -0.04 1.21 1.21 2bfmB1 ILE 272 HG23 0.03 -0.04 -0.11 -0.04 0.93 0.77 2bfmB1 ILE 272 HD13 0.15 -0.01 -0.01 -0.04 0.88 0.97 2bfmB1 THR 273 H -0.05 0.23 0.18 -0.55 8.28 8.09 2bfmB1 THR 273 HA -0.03 0.03 0.37 -0.75 4.39 4.01 2bfmB1 THR 273 HB -0.06 0.24 -0.20 -0.04 4.32 4.26 2bfmB1 THR 273 HG23 -0.09 0.01 -0.13 -0.04 1.22 0.97 2bfmB1 GLY 274 H -0.02 0.76 0.36 -0.55 8.43 8.97 2bfmB1 GLY 274 HA2 -0.02 0.16 0.37 -0.51 4.01 4.02 2bfmB1 GLY 274 HA3 -0.02 0.04 0.54 -0.51 4.01 4.06 2bfmB1 THR 275 H -0.01 0.10 -0.12 -0.55 8.28 7.70 2bfmB1 THR 275 HA -0.00 0.22 1.01 -0.75 4.39 4.87 2bfmB1 THR 275 HB 0.01 0.01 0.05 -0.04 4.32 4.34 2bfmB1 THR 275 HG23 0.00 0.02 -0.18 -0.04 1.22 1.02 2bfmB1 CYS 276 H -0.00 0.21 0.15 -0.55 8.50 8.31 2bfmB1 CYS 276 HA -0.00 0.22 0.94 -0.75 4.58 4.99 2bfmB1 CYS 276 HB2 -0.01 0.00 0.07 -0.04 2.97 3.00 2bfmB1 CYS 276 HB3 -0.01 -0.05 -0.18 -0.04 2.97 2.69 2bfmB1 VAL 277 H 0.01 0.74 0.23 -0.55 8.24 8.68 2bfmB1 VAL 277 HA 0.01 0.14 0.90 -0.75 4.13 4.43 2bfmB1 VAL 277 HB 0.03 -0.02 0.16 -0.04 2.12 2.26 2bfmB1 VAL 277 HG13 0.02 0.01 -0.12 -0.04 0.97 0.85 2bfmB1 VAL 277 HG23 0.05 0.03 -0.12 -0.04 0.95 0.87 2bfmB1 LYS 278 H 0.01 0.21 0.14 -0.55 8.42 8.22 2bfmB1 LYS 278 HA 0.01 0.15 0.64 -0.75 4.32 4.37 2bfmB1 LYS 278 HB2 0.00 0.02 0.16 -0.04 1.87 2.01 2bfmB1 LYS 278 HB3 0.01 -0.14 0.01 -0.04 1.79 1.62 2bfmB1 LYS 278 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.43 2bfmB1 LYS 278 HG3 -0.00 0.08 0.01 -0.04 1.46 1.51 2bfmB1 LYS 278 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 2bfmB1 LYS 278 HD3 -0.00 -0.08 0.02 -0.04 1.68 1.57 2bfmB1 LYS 278 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 2bfmB1 LYS 278 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 2bfmB1 VAL 279 H 0.01 0.68 0.08 -0.55 8.24 8.47 2bfmB1 VAL 279 HA 0.01 0.15 0.74 -0.75 4.13 4.27 2bfmB1 VAL 279 HB 0.01 -0.08 0.09 -0.04 2.12 2.11 2bfmB1 VAL 279 HG13 0.02 0.01 -0.01 -0.04 0.97 0.95 2bfmB1 VAL 279 HG23 0.02 0.06 -0.19 -0.04 0.95 0.80 2bfmB1 ASP 280 H 0.01 0.13 -0.02 -0.55 8.40 7.97 2bfmB1 ASP 280 HA 0.03 0.14 1.00 -0.75 4.63 5.04 2bfmB1 ASP 280 HB2 0.11 0.02 0.14 -0.04 2.71 2.94 2bfmB1 ASP 280 HB3 0.04 0.11 -0.20 -0.04 2.70 2.60 2bfmB1 GLY 281 H 0.00 0.12 0.11 -0.55 8.43 8.11 2bfmB1 GLY 281 HA2 -0.06 0.09 0.37 -0.51 4.01 3.90 2bfmB1 GLY 281 HA3 -0.05 0.21 0.39 -0.51 4.01 4.06 2bfmB1 GLY 282 H 0.01 -0.05 -0.29 -0.55 8.43 7.55 2bfmB1 GLY 282 HA2 0.00 0.01 0.26 -0.51 4.01 3.77 2bfmB1 GLY 282 HA3 -0.01 0.18 0.46 -0.51 4.01 4.13 2bfmB1 TYR 283 H 0.13 0.31 -0.25 -0.55 8.29 7.93 2bfmB1 TYR 283 HA -0.03 0.21 0.39 -0.75 4.56 4.38 2bfmB1 TYR 283 HB2 -0.03 0.17 0.15 -0.04 3.06 3.30 2bfmB1 TYR 283 HB3 -0.02 -0.14 0.06 -0.04 2.98 2.84 2bfmB1 TYR 283 HD2 -0.02 -0.01 -0.06 -0.04 7.15 7.01 2bfmB1 TYR 283 HE2 -0.01 0.01 -0.11 -0.04 6.85 6.70 2bfmB1 SER 284 H 0.03 -0.04 -0.19 -0.55 8.46 7.71 2bfmB1 SER 284 HA -0.16 0.14 0.33 -0.75 4.49 4.05 2bfmB1 SER 284 HB2 -0.05 0.08 0.09 -0.04 3.95 4.03 2bfmB1 SER 284 HB3 -0.04 0.01 -0.01 -0.04 3.93 3.85 2bfmB1 LEU 285 H -0.01 0.21 -0.64 -0.55 8.37 7.38 2bfmB1 LEU 285 HA -0.03 0.10 0.60 -0.75 4.35 4.27 2bfmB1 LEU 285 HB2 -0.01 0.17 0.05 -0.04 1.64 1.81 2bfmB1 LEU 285 HB3 -0.01 -0.03 0.14 -0.04 1.64 1.69 2bfmB1 LEU 285 HG -0.01 -0.19 -0.04 -0.04 1.64 1.36 2bfmB1 LEU 285 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 2bfmB1 LEU 285 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.79 2bfmB1 THR 286 H -0.05 0.40 -0.23 -0.55 8.28 7.84 2bfmB1 THR 286 HA -0.01 0.10 0.70 -0.75 4.39 4.42 2bfmB1 THR 286 HB 0.02 -0.04 0.13 -0.04 4.32 4.39 2bfmB1 THR 286 HG23 0.09 0.04 0.08 -0.04 1.22 1.39 2bfmB1 ARG 287 H -0.01 0.32 0.24 -0.55 8.46 8.46 2bfmB1 ARG 287 HA -0.04 0.14 0.68 -0.75 4.34 4.38 2bfmB1 ARG 287 HB2 -0.02 -0.09 0.06 -0.04 1.90 1.81 2bfmB1 ARG 287 HB3 -0.02 0.14 -0.16 -0.04 1.80 1.71 2bfmB1 ARG 287 HG2 -0.01 0.04 -0.01 -0.04 1.67 1.65 2bfmB1 ARG 287 HG3 -0.01 -0.03 -0.15 -0.04 1.67 1.45 2bfmB1 ARG 287 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2bfmB1 ARG 287 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.08 2bfmB1 ALA 288 H -0.02 0.15 0.04 -0.55 8.40 8.03 2bfmB1 ALA 288 HA -0.01 0.15 0.25 -0.75 4.34 3.98 2bfmB1 ALA 288 HB3 -0.01 0.02 0.07 -0.04 1.41 1.44