============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 3 1.040 19.342 26.601 -0.306 -99.200 -91.000 TRP6 3 1.020 17.927 25.290 1.070 -99.200 -91.000 TYR 7 0.840 7.757 31.855 2.014 -99.200 -91.000 PHE 23 1.000 -5.177 23.387 8.888 -99.200 -91.000 TYR 24 0.840 -6.278 27.789 10.762 -99.200 -91.000 HIS 30 0.900 -12.191 16.642 11.304 -99.200 -91.000 PHE 37 1.000 -7.769 24.361 15.799 -99.200 -91.000 HIS 46 0.900 -1.115 37.836 12.283 -99.200 -91.000 PHE 51 1.000 5.345 26.967 13.149 -99.200 -91.000 TYR 55 0.840 7.047 23.387 9.744 -99.200 -91.000 TYR 62 0.840 4.949 31.820 16.179 -99.200 -91.000 HIS 66 0.900 3.068 35.575 17.576 -99.200 -91.000 HIS 68 0.900 13.371 30.705 20.768 -99.200 -91.000 HIS 75 0.900 0.118 22.991 19.039 -99.200 -91.000 PHE 78 1.000 -5.260 24.152 22.661 -99.200 -91.000 TRP 88 1.040 -3.523 20.647 12.521 -99.200 -91.000 TRP6 88 1.020 -1.755 20.798 10.948 -99.200 -91.000 PHE 109 1.000 4.030 23.136 4.133 -99.200 -91.000 TYR 110 0.840 0.605 15.436 4.629 -99.200 -91.000 HIS 111 0.900 6.279 13.031 3.008 -99.200 -91.000 HIS 118 0.900 5.163 10.979 16.449 -99.200 -91.000 HIS 119 0.900 8.458 15.972 16.598 -99.200 -91.000 HIS 126 0.900 -10.422 10.266 24.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bkmB1 GLU 3 HA 0.05 -0.04 0.16 -0.75 4.29 3.70 2bkmB1 GLU 3 HB2 0.03 -0.07 0.08 -0.04 2.09 2.09 2bkmB1 GLU 3 HB3 0.03 -0.00 0.05 -0.04 1.99 2.02 2bkmB1 GLU 3 HG2 0.02 0.03 0.07 -0.04 2.34 2.42 2bkmB1 GLU 3 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 2bkmB1 GLN 4 H 0.03 0.05 0.06 -0.55 8.47 8.06 2bkmB1 GLN 4 HA 0.08 0.04 0.74 -0.75 4.36 4.47 2bkmB1 GLN 4 HB2 0.01 0.07 -0.02 -0.04 2.15 2.17 2bkmB1 GLN 4 HB3 0.03 -0.01 0.10 -0.04 2.02 2.09 2bkmB1 GLN 4 HG2 0.01 -0.06 0.15 -0.04 2.40 2.47 2bkmB1 GLN 4 HG3 -0.02 0.01 0.02 -0.04 2.39 2.36 2bkmB1 GLN 4 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.93 2bkmB1 GLN 4 HE22 -0.01 -0.00 0.02 -0.04 7.69 7.66 2bkmB1 TRP 5 H 0.25 0.08 0.15 -0.55 7.97 7.90 2bkmB1 TRP 5 HA -0.00 0.12 0.61 -0.75 4.62 4.59 2bkmB1 TRP 5 HB2 -0.00 0.04 0.10 -0.04 3.23 3.33 2bkmB1 TRP 5 HB3 -0.00 -0.04 0.15 -0.04 3.23 3.30 2bkmB1 TRP 5 HD1 -0.00 -0.02 -0.08 -0.04 7.22 7.08 2bkmB1 TRP 5 HE1 -0.00 -0.01 -0.08 -0.04 10.20 10.06 2bkmB1 TRP 5 HE3 -0.00 0.04 0.04 -0.04 7.59 7.63 2bkmB1 TRP 5 HZ2 -0.01 -0.00 -0.05 -0.04 7.44 7.33 2bkmB1 TRP 5 HZ3 -0.01 -0.01 0.02 -0.04 7.13 7.09 2bkmB1 TRP 5 HH2 -0.02 -0.03 0.01 -0.04 7.19 7.10 2bkmB1 GLN 6 H -0.79 0.36 0.23 -0.55 8.47 7.72 2bkmB1 GLN 6 HA -0.93 0.06 0.41 -0.75 4.36 3.15 2bkmB1 GLN 6 HB2 -0.34 -0.08 0.08 -0.04 2.15 1.77 2bkmB1 GLN 6 HB3 -0.29 0.09 -0.08 -0.04 2.02 1.70 2bkmB1 GLN 6 HG2 -0.26 0.10 -0.05 -0.04 2.40 2.15 2bkmB1 GLN 6 HG3 -0.33 0.02 -0.24 -0.04 2.39 1.79 2bkmB1 GLN 6 HE21 -0.09 0.01 -0.02 -0.04 6.97 6.83 2bkmB1 GLN 6 HE22 -0.10 0.02 -0.03 -0.04 7.69 7.53 2bkmB1 THR 7 H -0.55 0.11 0.14 -0.55 8.28 7.42 2bkmB1 THR 7 HA -0.60 0.17 0.63 -0.75 4.39 3.84 2bkmB1 THR 7 HB -0.04 0.15 0.21 -0.04 4.32 4.60 2bkmB1 THR 7 HG23 0.04 0.08 0.10 -0.04 1.22 1.39 2bkmB1 LEU 8 H -0.10 0.29 0.27 -0.55 8.37 8.29 2bkmB1 LEU 8 HA -0.11 0.06 0.47 -0.75 4.35 4.00 2bkmB1 LEU 8 HB2 -0.04 0.04 0.21 -0.04 1.64 1.81 2bkmB1 LEU 8 HB3 -0.10 0.09 0.16 -0.04 1.64 1.75 2bkmB1 LEU 8 HG -0.10 -0.03 -0.01 -0.04 1.64 1.47 2bkmB1 LEU 8 HD13 -0.00 0.01 0.08 -0.04 0.93 0.98 2bkmB1 LEU 8 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 2bkmB1 TYR 9 H 0.02 0.54 -0.06 -0.55 8.29 8.23 2bkmB1 TYR 9 HA -0.17 0.07 0.44 -0.75 4.56 4.14 2bkmB1 TYR 9 HB2 -0.11 0.05 -0.15 -0.04 3.06 2.80 2bkmB1 TYR 9 HB3 -0.10 -0.03 -0.12 -0.04 2.98 2.69 2bkmB1 TYR 9 HD2 -0.08 0.06 -0.05 -0.04 7.15 7.03 2bkmB1 TYR 9 HE2 -0.03 0.05 -0.07 -0.04 6.85 6.76 2bkmB1 GLU 10 H -0.05 0.12 -0.26 -0.55 8.60 7.87 2bkmB1 GLU 10 HA -0.24 0.00 0.43 -0.75 4.29 3.73 2bkmB1 GLU 10 HB2 -0.09 -0.05 0.11 -0.04 2.09 2.01 2bkmB1 GLU 10 HB3 -0.18 0.12 0.07 -0.04 1.99 1.96 2bkmB1 GLU 10 HG2 -0.12 0.03 -0.04 -0.04 2.34 2.17 2bkmB1 GLU 10 HG3 -0.10 -0.03 0.04 -0.04 2.34 2.21 2bkmB1 ALA 11 H -0.16 0.54 -0.24 -0.55 8.40 8.00 2bkmB1 ALA 11 HA -0.11 0.03 0.23 -0.75 4.34 3.74 2bkmB1 ALA 11 HB3 -0.11 0.01 0.07 -0.04 1.41 1.34 2bkmB1 ILE 12 H -0.13 0.45 -0.29 -0.55 8.25 7.73 2bkmB1 ILE 12 HA -0.04 0.12 0.62 -0.75 4.18 4.12 2bkmB1 ILE 12 HB 0.01 -0.02 0.08 -0.04 1.89 1.92 2bkmB1 ILE 12 HG12 -0.16 0.21 0.08 -0.04 1.49 1.58 2bkmB1 ILE 12 HG13 -0.14 -0.06 -0.23 -0.04 1.21 0.74 2bkmB1 ILE 12 HG23 0.01 0.00 -0.17 -0.04 0.93 0.74 2bkmB1 ILE 12 HD13 -0.12 -0.02 -0.11 -0.04 0.88 0.58 2bkmB1 GLY 13 H -0.16 0.44 -0.43 -0.55 8.43 7.74 2bkmB1 GLY 13 HA2 -0.13 0.04 0.29 -0.51 4.01 3.71 2bkmB1 GLY 13 HA3 -0.10 0.15 0.78 -0.51 4.01 4.33 2bkmB1 GLY 14 H -0.39 0.55 0.09 -0.55 8.43 8.13 2bkmB1 GLY 14 HA2 -1.65 0.06 0.21 -0.51 4.01 2.12 2bkmB1 GLY 14 HA3 -0.67 -0.03 0.23 -0.51 4.01 3.04 2bkmB1 GLU 15 H -0.18 0.17 0.17 -0.55 8.60 8.22 2bkmB1 GLU 15 HA 0.15 0.04 0.22 -0.75 4.29 3.95 2bkmB1 GLU 15 HB2 0.15 0.02 0.14 -0.04 2.09 2.36 2bkmB1 GLU 15 HB3 0.03 0.02 0.13 -0.04 1.99 2.14 2bkmB1 GLU 15 HG2 0.10 -0.02 0.03 -0.04 2.34 2.41 2bkmB1 GLU 15 HG3 0.08 0.04 0.00 -0.04 2.34 2.42 2bkmB1 GLU 16 H -0.05 0.20 -0.09 -0.55 8.60 8.12 2bkmB1 GLU 16 HA 0.01 0.02 0.36 -0.75 4.29 3.93 2bkmB1 GLU 16 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 2bkmB1 GLU 16 HB3 -0.04 0.14 0.11 -0.04 1.99 2.16 2bkmB1 GLU 16 HG2 -0.01 0.05 -0.17 -0.04 2.34 2.17 2bkmB1 GLU 16 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 2bkmB1 THR 17 H -0.06 0.31 -0.39 -0.55 8.28 7.60 2bkmB1 THR 17 HA 0.00 0.07 0.34 -0.75 4.39 4.05 2bkmB1 THR 17 HB -0.06 0.00 -0.18 -0.04 4.32 4.04 2bkmB1 THR 17 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.10 2bkmB1 VAL 18 H 0.02 0.50 -0.16 -0.55 8.24 8.05 2bkmB1 VAL 18 HA 0.11 0.02 0.30 -0.75 4.13 3.81 2bkmB1 VAL 18 HB 0.15 0.03 0.05 -0.04 2.12 2.30 2bkmB1 VAL 18 HG13 0.14 -0.00 -0.08 -0.04 0.97 0.99 2bkmB1 VAL 18 HG23 0.15 0.03 -0.11 -0.04 0.95 0.97 2bkmB1 ALA 19 H 0.07 0.75 -0.10 -0.55 8.40 8.57 2bkmB1 ALA 19 HA 0.10 -0.02 0.43 -0.75 4.34 4.10 2bkmB1 ALA 19 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 2bkmB1 LYS 20 H 0.04 0.62 -0.06 -0.55 8.42 8.46 2bkmB1 LYS 20 HA 0.04 -0.01 0.42 -0.75 4.32 4.01 2bkmB1 LYS 20 HB2 0.02 0.12 0.19 -0.04 1.87 2.16 2bkmB1 LYS 20 HB3 0.02 -0.02 0.02 -0.04 1.79 1.78 2bkmB1 LYS 20 HG2 0.02 -0.07 0.06 -0.04 1.46 1.43 2bkmB1 LYS 20 HG3 0.02 0.07 0.12 -0.04 1.46 1.63 2bkmB1 LYS 20 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2bkmB1 LYS 20 HD3 0.01 0.05 0.04 -0.04 1.68 1.73 2bkmB1 LYS 20 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 2bkmB1 LYS 20 HE3 0.00 -0.06 -0.00 -0.04 2.99 2.89 2bkmB1 LEU 21 H 0.06 0.65 -0.19 -0.55 8.37 8.33 2bkmB1 LEU 21 HA 0.03 0.04 0.30 -0.75 4.35 3.96 2bkmB1 LEU 21 HB2 0.07 0.08 0.06 -0.04 1.64 1.80 2bkmB1 LEU 21 HB3 0.09 0.06 0.13 -0.04 1.64 1.87 2bkmB1 LEU 21 HG -0.05 -0.05 -0.26 -0.04 1.64 1.24 2bkmB1 LEU 21 HD13 -0.03 0.00 -0.11 -0.04 0.93 0.75 2bkmB1 LEU 21 HD23 0.15 -0.01 -0.09 -0.04 0.89 0.90 2bkmB1 VAL 22 H 0.09 0.68 -0.07 -0.55 8.24 8.39 2bkmB1 VAL 22 HA 0.10 -0.02 0.44 -0.75 4.13 3.90 2bkmB1 VAL 22 HB 0.16 0.12 0.15 -0.04 2.12 2.51 2bkmB1 VAL 22 HG13 0.39 0.01 -0.10 -0.04 0.97 1.23 2bkmB1 VAL 22 HG23 0.16 0.00 -0.05 -0.04 0.95 1.02 2bkmB1 GLU 23 H 0.10 0.59 -0.16 -0.55 8.60 8.59 2bkmB1 GLU 23 HA 0.13 -0.04 0.40 -0.75 4.29 4.03 2bkmB1 GLU 23 HB2 0.06 0.00 0.20 -0.04 2.09 2.30 2bkmB1 GLU 23 HB3 0.05 0.00 0.02 -0.04 1.99 2.02 2bkmB1 GLU 23 HG2 0.06 0.00 -0.01 -0.04 2.34 2.35 2bkmB1 GLU 23 HG3 0.06 -0.06 0.02 -0.04 2.34 2.32 2bkmB1 ALA 24 H 0.04 0.57 -0.17 -0.55 8.40 8.29 2bkmB1 ALA 24 HA -0.01 0.01 0.38 -0.75 4.34 3.96 2bkmB1 ALA 24 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 2bkmB1 PHE 25 H 0.06 0.63 -0.12 -0.55 8.34 8.36 2bkmB1 PHE 25 HA -0.30 0.04 0.41 -0.75 4.62 4.02 2bkmB1 PHE 25 HB2 -0.33 0.04 0.08 -0.04 3.15 2.90 2bkmB1 PHE 25 HB3 -0.46 0.07 0.19 -0.04 3.06 2.82 2bkmB1 PHE 25 HD2 -1.06 0.04 -0.22 -0.04 7.28 6.00 2bkmB1 PHE 25 HE2 -0.87 0.08 -0.05 -0.04 7.38 6.50 2bkmB1 PHE 25 HZ -2.74 -0.01 -0.05 -0.04 7.32 4.48 2bkmB1 TYR 26 H -0.06 0.67 -0.08 -0.55 8.29 8.27 2bkmB1 TYR 26 HA -0.51 -0.01 0.37 -0.75 4.56 3.66 2bkmB1 TYR 26 HB2 -0.04 0.10 0.10 -0.04 3.06 3.18 2bkmB1 TYR 26 HB3 -0.12 -0.05 0.05 -0.04 2.98 2.82 2bkmB1 TYR 26 HD2 -0.16 0.06 -0.01 -0.04 7.15 7.00 2bkmB1 TYR 26 HE2 0.09 -0.00 -0.06 -0.04 6.85 6.84 2bkmB1 ARG 27 H -0.05 0.43 -0.30 -0.55 8.46 7.99 2bkmB1 ARG 27 HA -0.05 0.02 0.52 -0.75 4.34 4.07 2bkmB1 ARG 27 HB2 -0.05 0.17 0.16 -0.04 1.90 2.14 2bkmB1 ARG 27 HB3 -0.05 -0.05 0.01 -0.04 1.80 1.67 2bkmB1 ARG 27 HG2 -0.01 -0.07 0.04 -0.04 1.67 1.59 2bkmB1 ARG 27 HG3 0.00 0.22 0.07 -0.04 1.67 1.92 2bkmB1 ARG 27 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.13 2bkmB1 ARG 27 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.11 2bkmB1 ARG 28 H -0.22 0.47 -0.19 -0.55 8.46 7.97 2bkmB1 ARG 28 HA -0.12 0.03 0.45 -0.75 4.34 3.95 2bkmB1 ARG 28 HB2 -0.35 0.16 0.20 -0.04 1.90 1.88 2bkmB1 ARG 28 HB3 -0.16 -0.10 0.05 -0.04 1.80 1.56 2bkmB1 ARG 28 HG2 -0.12 0.31 0.09 -0.04 1.67 1.90 2bkmB1 ARG 28 HG3 -0.09 -0.03 0.03 -0.04 1.67 1.53 2bkmB1 ARG 28 HD2 -0.07 -0.04 -0.00 -0.04 3.22 3.06 2bkmB1 ARG 28 HD3 -0.08 -0.03 -0.10 -0.04 3.22 2.97 2bkmB1 VAL 29 H -0.58 0.58 0.01 -0.55 8.24 7.70 2bkmB1 VAL 29 HA -0.40 -0.03 0.39 -0.75 4.13 3.34 2bkmB1 VAL 29 HB -0.58 0.04 0.12 -0.04 2.12 1.65 2bkmB1 VAL 29 HG13 -1.01 -0.01 -0.20 -0.04 0.97 -0.29 2bkmB1 VAL 29 HG23 -1.48 0.03 -0.03 -0.04 0.95 -0.57 2bkmB1 ALA 30 H -0.19 0.50 -0.33 -0.55 8.40 7.84 2bkmB1 ALA 30 HA -0.08 0.05 0.26 -0.75 4.34 3.82 2bkmB1 ALA 30 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 2bkmB1 ALA 31 H -0.09 0.29 -0.51 -0.55 8.40 7.55 2bkmB1 ALA 31 HA -0.04 0.08 0.68 -0.75 4.34 4.31 2bkmB1 ALA 31 HB3 -0.06 -0.00 0.11 -0.04 1.41 1.41 2bkmB1 HIS 32 H 0.01 0.48 -0.22 -0.55 8.41 8.14 2bkmB1 HIS 32 HA -0.04 0.17 0.63 -0.75 4.63 4.63 2bkmB1 HIS 32 HB2 -0.12 0.21 0.10 -0.04 3.26 3.41 2bkmB1 HIS 32 HB3 -0.07 -0.09 0.21 -0.04 3.20 3.20 2bkmB1 HIS 32 HD2 -0.05 0.05 -0.02 -0.04 6.97 6.90 2bkmB1 HIS 32 HE1 0.03 0.01 0.01 -0.04 7.75 7.76 2bkmB1 PRO 33 HA 0.05 0.13 0.31 -0.51 4.44 4.42 2bkmB1 PRO 33 HB2 0.03 0.01 0.01 -0.04 2.28 2.29 2bkmB1 PRO 33 HB3 -0.01 0.06 0.12 -0.04 2.02 2.14 2bkmB1 PRO 33 HG2 -0.07 -0.04 0.07 -0.04 2.03 1.96 2bkmB1 PRO 33 HG3 -0.10 0.05 0.10 -0.04 2.03 2.03 2bkmB1 PRO 33 HD2 -0.72 0.03 0.27 -0.04 3.68 3.23 2bkmB1 PRO 33 HD3 -0.18 0.33 0.32 -0.04 3.65 4.07 2bkmB1 ASP 34 H 0.70 0.08 -0.26 -0.55 8.40 8.37 2bkmB1 ASP 34 HA 0.14 0.16 0.65 -0.75 4.63 4.82 2bkmB1 ASP 34 HB2 0.09 -0.01 -0.00 -0.04 2.71 2.75 2bkmB1 ASP 34 HB3 0.10 -0.03 0.03 -0.04 2.70 2.75 2bkmB1 LEU 35 H 0.21 0.30 -0.25 -0.55 8.37 8.08 2bkmB1 LEU 35 HA 0.19 0.17 0.90 -0.75 4.35 4.86 2bkmB1 LEU 35 HB2 -0.01 0.17 0.14 -0.04 1.64 1.91 2bkmB1 LEU 35 HB3 0.10 -0.02 -0.04 -0.04 1.64 1.64 2bkmB1 LEU 35 HG -0.25 -0.16 -0.22 -0.04 1.64 0.96 2bkmB1 LEU 35 HD13 -0.18 -0.01 -0.20 -0.04 0.93 0.50 2bkmB1 LEU 35 HD23 0.22 0.07 -0.10 -0.04 0.89 1.03 2bkmB1 ARG 36 H 0.10 0.72 0.21 -0.55 8.46 8.94 2bkmB1 ARG 36 HA 0.09 0.01 0.26 -0.75 4.34 3.94 2bkmB1 ARG 36 HB2 0.03 0.08 -0.06 -0.04 1.90 1.91 2bkmB1 ARG 36 HB3 0.05 -0.05 -0.03 -0.04 1.80 1.73 2bkmB1 ARG 36 HG2 0.04 -0.05 -0.17 -0.04 1.67 1.46 2bkmB1 ARG 36 HG3 0.02 0.01 0.06 -0.04 1.67 1.73 2bkmB1 ARG 36 HD2 0.00 0.22 0.04 -0.04 3.22 3.45 2bkmB1 ARG 36 HD3 0.02 -0.09 -0.08 -0.04 3.22 3.03 2bkmB1 PRO 37 HA 0.06 0.02 0.35 -0.51 4.44 4.36 2bkmB1 PRO 37 HB2 0.07 0.03 -0.07 -0.04 2.28 2.26 2bkmB1 PRO 37 HB3 0.05 -0.04 0.04 -0.04 2.02 2.03 2bkmB1 PRO 37 HG2 0.08 0.05 -0.06 -0.04 2.03 2.06 2bkmB1 PRO 37 HG3 0.06 -0.01 0.02 -0.04 2.03 2.05 2bkmB1 PRO 37 HD2 0.11 -0.07 -0.79 -0.04 3.68 2.89 2bkmB1 PRO 37 HD3 0.08 0.08 -0.06 -0.04 3.65 3.71 2bkmB1 ILE 38 H 0.10 0.39 -0.23 -0.55 8.25 7.97 2bkmB1 ILE 38 HA 0.02 0.12 0.49 -0.75 4.18 4.06 2bkmB1 ILE 38 HB -0.22 -0.04 0.08 -0.04 1.89 1.67 2bkmB1 ILE 38 HG12 0.06 0.03 0.09 -0.04 1.49 1.63 2bkmB1 ILE 38 HG13 -0.12 0.09 -0.07 -0.04 1.21 1.07 2bkmB1 ILE 38 HG23 0.07 -0.02 -0.02 -0.04 0.93 0.93 2bkmB1 ILE 38 HD13 -0.12 -0.01 -0.02 -0.04 0.88 0.68 2bkmB1 PHE 39 H 0.22 0.30 -0.20 -0.55 8.34 8.10 2bkmB1 PHE 39 HA -0.12 0.08 0.76 -0.75 4.62 4.59 2bkmB1 PHE 39 HB2 -0.01 0.08 -0.06 -0.04 3.15 3.11 2bkmB1 PHE 39 HB3 -0.02 0.03 -0.09 -0.04 3.06 2.94 2bkmB1 PHE 39 HD2 0.00 0.12 -0.08 -0.04 7.28 7.28 2bkmB1 PHE 39 HE2 0.22 -0.05 -0.07 -0.04 7.38 7.45 2bkmB1 PHE 39 HZ 0.45 -0.04 -0.07 -0.04 7.32 7.62 2bkmB1 PRO 40 HA 0.05 0.06 0.42 -0.51 4.44 4.46 2bkmB1 PRO 40 HB2 0.05 0.15 -0.06 -0.04 2.28 2.38 2bkmB1 PRO 40 HB3 0.04 -0.03 0.12 -0.04 2.02 2.11 2bkmB1 PRO 40 HG2 0.05 -0.08 0.07 -0.04 2.03 2.04 2bkmB1 PRO 40 HG3 0.03 0.08 0.07 -0.04 2.03 2.18 2bkmB1 PRO 40 HD2 0.24 0.01 0.12 -0.04 3.68 4.01 2bkmB1 PRO 40 HD3 -0.06 0.20 0.20 -0.04 3.65 3.95 2bkmB1 ASP 41 H 0.04 0.10 0.15 -0.55 8.40 8.14 2bkmB1 ASP 41 HA 0.03 0.16 0.41 -0.75 4.63 4.48 2bkmB1 ASP 41 HB2 0.02 -0.11 0.14 -0.04 2.71 2.72 2bkmB1 ASP 41 HB3 0.02 -0.01 0.00 -0.04 2.70 2.67 2bkmB1 ASP 42 H 0.02 0.07 -0.15 -0.55 8.40 7.80 2bkmB1 ASP 42 HA 0.00 0.20 0.87 -0.75 4.63 4.95 2bkmB1 ASP 42 HB2 0.01 0.06 0.02 -0.04 2.71 2.76 2bkmB1 ASP 42 HB3 0.01 -0.02 0.13 -0.04 2.70 2.78 2bkmB1 LEU 43 H -0.02 0.25 0.08 -0.55 8.37 8.14 2bkmB1 LEU 43 HA -0.05 0.16 0.62 -0.75 4.35 4.32 2bkmB1 LEU 43 HB2 -0.07 0.03 0.05 -0.04 1.64 1.61 2bkmB1 LEU 43 HB3 -0.30 -0.08 0.12 -0.04 1.64 1.34 2bkmB1 LEU 43 HG -0.01 0.14 -0.23 -0.04 1.64 1.51 2bkmB1 LEU 43 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.83 2bkmB1 LEU 43 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.78 2bkmB1 THR 44 H -0.02 0.12 -0.38 -0.55 8.28 7.46 2bkmB1 THR 44 HA -0.01 0.10 0.28 -0.75 4.39 4.02 2bkmB1 THR 44 HB 0.00 -0.02 0.07 -0.04 4.32 4.33 2bkmB1 THR 44 HG23 0.00 0.02 -0.09 -0.04 1.22 1.11 2bkmB1 GLU 45 H 0.01 0.17 -0.08 -0.55 8.60 8.15 2bkmB1 GLU 45 HA 0.08 0.08 0.37 -0.75 4.29 4.07 2bkmB1 GLU 45 HB2 0.03 0.01 0.08 -0.04 2.09 2.17 2bkmB1 GLU 45 HB3 0.04 0.05 0.03 -0.04 1.99 2.07 2bkmB1 GLU 45 HG2 0.12 -0.02 -0.07 -0.04 2.34 2.33 2bkmB1 GLU 45 HG3 0.07 0.00 0.02 -0.04 2.34 2.40 2bkmB1 THR 46 H -0.01 0.10 -0.28 -0.55 8.28 7.54 2bkmB1 THR 46 HA 0.04 0.07 0.39 -0.75 4.39 4.14 2bkmB1 THR 46 HB -0.32 0.09 0.07 -0.04 4.32 4.13 2bkmB1 THR 46 HG23 0.11 0.01 -0.07 -0.04 1.22 1.23 2bkmB1 ALA 47 H -0.18 0.59 -0.21 -0.55 8.40 8.05 2bkmB1 ALA 47 HA -0.02 0.01 0.28 -0.75 4.34 3.86 2bkmB1 ALA 47 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 2bkmB1 HIS 48 H 0.15 0.49 -0.14 -0.55 8.41 8.37 2bkmB1 HIS 48 HA 0.10 -0.00 0.40 -0.75 4.63 4.37 2bkmB1 HIS 48 HB2 0.05 -0.01 0.10 -0.04 3.26 3.36 2bkmB1 HIS 48 HB3 0.06 0.13 0.20 -0.04 3.20 3.55 2bkmB1 HIS 48 HD2 0.13 0.04 -0.08 -0.04 6.97 7.01 2bkmB1 HIS 48 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.71 2bkmB1 LYS 49 H 0.15 0.60 -0.14 -0.55 8.42 8.49 2bkmB1 LYS 49 HA 0.06 0.00 0.37 -0.75 4.32 4.00 2bkmB1 LYS 49 HB2 0.13 0.14 0.14 -0.04 1.87 2.23 2bkmB1 LYS 49 HB3 0.16 -0.05 0.03 -0.04 1.79 1.89 2bkmB1 LYS 49 HG2 -0.01 -0.03 0.00 -0.04 1.46 1.39 2bkmB1 LYS 49 HG3 0.22 0.07 0.05 -0.04 1.46 1.76 2bkmB1 LYS 49 HD2 0.08 -0.02 -0.11 -0.04 1.69 1.60 2bkmB1 LYS 49 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 2bkmB1 LYS 49 HE2 0.17 -0.00 -0.04 -0.04 2.99 3.08 2bkmB1 LYS 49 HE3 0.11 -0.07 -0.08 -0.04 2.99 2.91 2bkmB1 GLN 50 H 0.19 0.54 -0.18 -0.55 8.47 8.47 2bkmB1 GLN 50 HA 0.29 -0.01 0.41 -0.75 4.36 4.31 2bkmB1 GLN 50 HB2 0.42 0.10 0.07 -0.04 2.15 2.70 2bkmB1 GLN 50 HB3 0.43 0.08 0.10 -0.04 2.02 2.58 2bkmB1 GLN 50 HG2 0.35 0.02 -0.05 -0.04 2.40 2.68 2bkmB1 GLN 50 HG3 0.26 -0.07 -0.13 -0.04 2.39 2.41 2bkmB1 GLN 50 HE21 0.43 0.01 -0.06 -0.04 6.97 7.31 2bkmB1 GLN 50 HE22 0.56 0.03 -0.06 -0.04 7.69 8.19 2bkmB1 LYS 51 H 0.17 0.70 -0.09 -0.55 8.42 8.64 2bkmB1 LYS 51 HA 0.15 -0.00 0.45 -0.75 4.32 4.17 2bkmB1 LYS 51 HB2 0.14 0.06 0.09 -0.04 1.87 2.12 2bkmB1 LYS 51 HB3 0.08 0.15 0.14 -0.04 1.79 2.11 2bkmB1 LYS 51 HG2 0.09 -0.06 -0.17 -0.04 1.46 1.28 2bkmB1 LYS 51 HG3 0.12 -0.05 -0.09 -0.04 1.46 1.39 2bkmB1 LYS 51 HD2 0.11 0.05 -0.02 -0.04 1.69 1.79 2bkmB1 LYS 51 HD3 0.09 -0.01 -0.05 -0.04 1.68 1.68 2bkmB1 LYS 51 HE2 0.10 -0.03 -0.03 -0.04 2.99 2.98 2bkmB1 LYS 51 HE3 0.09 0.02 -0.01 -0.04 2.99 3.05 2bkmB1 GLN 52 H 0.06 0.51 -0.27 -0.55 8.47 8.23 2bkmB1 GLN 52 HA 0.06 -0.02 0.32 -0.75 4.36 3.96 2bkmB1 GLN 52 HB2 0.22 0.21 0.15 -0.04 2.15 2.69 2bkmB1 GLN 52 HB3 0.19 -0.15 -0.28 -0.04 2.02 1.74 2bkmB1 GLN 52 HG2 -0.04 -0.08 -0.07 -0.04 2.40 2.17 2bkmB1 GLN 52 HG3 -0.25 0.19 0.05 -0.04 2.39 2.34 2bkmB1 GLN 52 HE21 0.06 0.00 -0.03 -0.04 6.97 6.96 2bkmB1 GLN 52 HE22 -0.01 -0.05 -0.04 -0.04 7.69 7.55 2bkmB1 PHE 53 H 0.36 0.73 -0.05 -0.55 8.34 8.83 2bkmB1 PHE 53 HA 0.06 -0.08 0.31 -0.75 4.62 4.15 2bkmB1 PHE 53 HB2 -0.18 0.07 0.09 -0.04 3.15 3.10 2bkmB1 PHE 53 HB3 0.01 0.07 0.16 -0.04 3.06 3.26 2bkmB1 PHE 53 HD2 -0.44 0.02 -0.08 -0.04 7.28 6.74 2bkmB1 PHE 53 HE2 -0.41 -0.02 -0.04 -0.04 7.38 6.87 2bkmB1 PHE 53 HZ 0.07 0.00 -0.03 -0.04 7.32 7.32 2bkmB1 LEU 54 H 0.20 0.85 -0.06 -0.55 8.37 8.82 2bkmB1 LEU 54 HA -0.05 -0.00 0.32 -0.75 4.35 3.86 2bkmB1 LEU 54 HB2 0.15 0.10 0.12 -0.04 1.64 1.97 2bkmB1 LEU 54 HB3 0.17 -0.06 -0.03 -0.04 1.64 1.68 2bkmB1 LEU 54 HG 0.27 0.10 0.06 -0.04 1.64 2.03 2bkmB1 LEU 54 HD13 0.18 -0.01 -0.08 -0.04 0.93 0.98 2bkmB1 LEU 54 HD23 0.21 -0.02 -0.06 -0.04 0.89 0.99 2bkmB1 THR 55 H 0.02 0.59 -0.27 -0.55 8.28 8.07 2bkmB1 THR 55 HA -0.13 -0.06 0.39 -0.75 4.39 3.83 2bkmB1 THR 55 HB -0.06 0.16 0.20 -0.04 4.32 4.58 2bkmB1 THR 55 HG23 -0.50 -0.00 -0.08 -0.04 1.22 0.60 2bkmB1 GLN 56 H -0.13 0.47 -0.11 -0.55 8.47 8.16 2bkmB1 GLN 56 HA -0.14 0.20 0.25 -0.75 4.36 3.91 2bkmB1 GLN 56 HB2 -0.03 -0.21 0.19 -0.04 2.15 2.06 2bkmB1 GLN 56 HB3 -0.14 0.15 0.20 -0.04 2.02 2.18 2bkmB1 GLN 56 HG2 -0.08 0.07 -0.20 -0.04 2.40 2.15 2bkmB1 GLN 56 HG3 -0.03 0.04 -0.01 -0.04 2.39 2.36 2bkmB1 GLN 56 HE21 0.21 0.01 -0.03 -0.04 6.97 7.12 2bkmB1 GLN 56 HE22 0.09 0.07 -0.03 -0.04 7.69 7.77 2bkmB1 TYR 57 H -0.31 0.77 0.01 -0.55 8.29 8.21 2bkmB1 TYR 57 HA -0.26 0.00 0.47 -0.75 4.56 4.02 2bkmB1 TYR 57 HB2 -1.06 0.04 0.08 -0.04 3.06 2.08 2bkmB1 TYR 57 HB3 -0.28 0.11 0.13 -0.04 2.98 2.90 2bkmB1 TYR 57 HD2 0.03 -0.00 -0.09 -0.04 7.15 7.05 2bkmB1 TYR 57 HE2 0.29 -0.00 -0.06 -0.04 6.85 7.03 2bkmB1 LEU 58 H -0.07 0.54 -0.35 -0.55 8.37 7.94 2bkmB1 LEU 58 HA -0.13 0.09 0.59 -0.75 4.35 4.14 2bkmB1 LEU 58 HB2 -0.05 0.19 0.11 -0.04 1.64 1.85 2bkmB1 LEU 58 HB3 -0.03 -0.27 0.04 -0.04 1.64 1.34 2bkmB1 LEU 58 HG -0.27 0.06 -0.04 -0.04 1.64 1.35 2bkmB1 LEU 58 HD13 -0.28 -0.01 -0.15 -0.04 0.93 0.45 2bkmB1 LEU 58 HD23 -0.99 -0.00 -0.14 -0.04 0.89 -0.28 2bkmB1 GLY 59 H -0.10 0.57 -0.46 -0.55 8.43 7.89 2bkmB1 GLY 59 HA2 -0.01 0.10 0.33 -0.51 4.01 3.91 2bkmB1 GLY 59 HA3 0.03 -0.05 0.70 -0.51 4.01 4.18 2bkmB1 GLY 60 H -0.28 0.39 -0.04 -0.55 8.43 7.96 2bkmB1 GLY 60 HA2 -0.24 0.02 0.59 -0.51 4.01 3.86 2bkmB1 GLY 60 HA3 -1.07 -0.01 0.33 -0.51 4.01 2.75 2bkmB1 PRO 61 HA -0.06 0.15 0.39 -0.51 4.44 4.41 2bkmB1 PRO 61 HB2 -0.06 -0.05 -0.05 -0.04 2.28 2.08 2bkmB1 PRO 61 HB3 -0.03 0.07 0.05 -0.04 2.02 2.07 2bkmB1 PRO 61 HG2 -0.03 0.02 0.06 -0.04 2.03 2.04 2bkmB1 PRO 61 HG3 -0.02 0.07 0.07 -0.04 2.03 2.11 2bkmB1 PRO 61 HD2 -0.47 0.05 0.16 -0.04 3.68 3.38 2bkmB1 PRO 61 HD3 -0.19 0.10 0.19 -0.04 3.65 3.71 2bkmB1 PRO 62 HA -0.01 0.09 0.42 -0.51 4.44 4.44 2bkmB1 PRO 62 HB2 0.03 -0.07 0.19 -0.04 2.28 2.39 2bkmB1 PRO 62 HB3 0.01 0.11 0.12 -0.04 2.02 2.22 2bkmB1 PRO 62 HG2 0.01 0.01 0.03 -0.04 2.03 2.03 2bkmB1 PRO 62 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 2bkmB1 PRO 62 HD2 -0.01 0.08 0.12 -0.04 3.68 3.82 2bkmB1 PRO 62 HD3 -0.01 0.20 0.17 -0.04 3.65 3.96 2bkmB1 LEU 63 H -0.02 0.67 0.04 -0.55 8.37 8.51 2bkmB1 LEU 63 HA 0.02 0.07 0.17 -0.75 4.35 3.86 2bkmB1 LEU 63 HB2 0.04 0.06 0.08 -0.04 1.64 1.78 2bkmB1 LEU 63 HB3 0.02 0.01 0.02 -0.04 1.64 1.65 2bkmB1 LEU 63 HG -0.05 0.17 -0.05 -0.04 1.64 1.67 2bkmB1 LEU 63 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 2bkmB1 LEU 63 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 2bkmB1 TYR 64 H 0.19 0.13 -0.22 -0.55 8.29 7.84 2bkmB1 TYR 64 HA 0.24 0.12 0.44 -0.75 4.56 4.61 2bkmB1 TYR 64 HB2 0.17 -0.02 -0.36 -0.04 3.06 2.80 2bkmB1 TYR 64 HB3 0.16 -0.04 0.01 -0.04 2.98 3.07 2bkmB1 TYR 64 HD2 0.19 0.07 -0.17 -0.04 7.15 7.19 2bkmB1 TYR 64 HE2 -0.03 0.08 -0.22 -0.04 6.85 6.64 2bkmB1 THR 65 H 0.24 0.05 -0.16 -0.55 8.28 7.85 2bkmB1 THR 65 HA 0.16 0.30 0.30 -0.75 4.39 4.40 2bkmB1 THR 65 HB 0.08 0.06 0.05 -0.04 4.32 4.47 2bkmB1 THR 65 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.02 2bkmB1 ALA 66 H 0.04 0.35 -0.41 -0.55 8.40 7.83 2bkmB1 ALA 66 HA -0.02 0.02 0.32 -0.75 4.34 3.91 2bkmB1 ALA 66 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 2bkmB1 GLU 67 H -0.11 0.30 -0.32 -0.55 8.60 7.92 2bkmB1 GLU 67 HA -0.18 0.16 0.86 -0.75 4.29 4.38 2bkmB1 GLU 67 HB2 -0.19 -0.02 0.05 -0.04 2.09 1.88 2bkmB1 GLU 67 HB3 -0.87 0.03 0.05 -0.04 1.99 1.16 2bkmB1 GLU 67 HG2 -0.36 0.02 0.07 -0.04 2.34 2.03 2bkmB1 GLU 67 HG3 -0.15 -0.03 0.04 -0.04 2.34 2.16 2bkmB1 HIS 68 H -0.15 0.46 0.06 -0.55 8.41 8.24 2bkmB1 HIS 68 HA -0.10 0.17 0.76 -0.75 4.63 4.70 2bkmB1 HIS 68 HB2 -0.73 0.11 -0.13 -0.04 3.26 2.47 2bkmB1 HIS 68 HB3 -0.20 -0.02 -0.00 -0.04 3.20 2.93 2bkmB1 HIS 68 HD2 -0.91 0.02 0.12 -0.04 6.97 6.16 2bkmB1 HIS 68 HE1 0.01 -0.04 -0.06 -0.04 7.75 7.62 2bkmB1 GLY 69 H -0.01 0.42 0.02 -0.55 8.43 8.31 2bkmB1 GLY 69 HA2 -0.04 0.02 0.34 -0.51 4.01 3.82 2bkmB1 GLY 69 HA3 -0.01 0.05 0.61 -0.51 4.01 4.15 2bkmB1 HIS 70 H -0.16 0.08 0.10 -0.55 8.41 7.89 2bkmB1 HIS 70 HA 0.17 0.02 0.36 -0.75 4.63 4.42 2bkmB1 HIS 70 HB2 0.09 0.06 0.10 -0.04 3.26 3.48 2bkmB1 HIS 70 HB3 0.09 -0.12 0.01 -0.04 3.20 3.14 2bkmB1 HIS 70 HD2 0.05 0.03 0.04 -0.04 6.97 7.04 2bkmB1 HIS 70 HE1 0.04 0.01 0.01 -0.04 7.75 7.77 2bkmB1 PRO 71 HA 0.18 0.15 0.36 -0.51 4.44 4.62 2bkmB1 PRO 71 HB2 0.11 -0.13 0.06 -0.04 2.28 2.28 2bkmB1 PRO 71 HB3 -0.12 0.05 0.06 -0.04 2.02 1.97 2bkmB1 PRO 71 HG2 0.26 0.03 0.06 -0.04 2.03 2.35 2bkmB1 PRO 71 HG3 0.18 0.02 0.05 -0.04 2.03 2.24 2bkmB1 PRO 71 HD2 0.29 0.04 0.19 -0.04 3.68 4.16 2bkmB1 PRO 71 HD3 0.35 0.17 0.11 -0.04 3.65 4.24 2bkmB1 MET 72 H 0.13 0.04 -0.31 -0.55 8.47 7.78 2bkmB1 MET 72 HA 0.03 -0.04 0.24 -0.75 4.52 3.99 2bkmB1 MET 72 HB2 0.03 -0.09 0.16 -0.04 2.15 2.21 2bkmB1 MET 72 HB3 0.06 -0.01 0.03 -0.04 2.03 2.07 2bkmB1 MET 72 HG2 0.13 0.27 -0.62 -0.04 2.63 2.37 2bkmB1 MET 72 HG3 0.07 0.00 0.04 -0.04 2.56 2.63 2bkmB1 MET 72 HE3 0.07 0.03 -0.04 -0.04 2.10 2.12 2bkmB1 LEU 73 H -0.00 0.05 -0.20 -0.55 8.37 7.67 2bkmB1 LEU 73 HA 0.00 0.20 0.04 -0.75 4.35 3.84 2bkmB1 LEU 73 HB2 -0.08 -0.08 0.05 -0.04 1.64 1.50 2bkmB1 LEU 73 HB3 -0.17 0.10 -0.16 -0.04 1.64 1.37 2bkmB1 LEU 73 HG -0.39 -0.07 -0.04 -0.04 1.64 1.10 2bkmB1 LEU 73 HD13 -0.57 0.01 -0.07 -0.04 0.93 0.26 2bkmB1 LEU 73 HD23 -0.50 0.04 -0.07 -0.04 0.89 0.31 2bkmB1 ARG 74 H -0.02 0.03 -0.13 -0.55 8.46 7.79 2bkmB1 ARG 74 HA -0.02 0.16 0.35 -0.75 4.34 4.08 2bkmB1 ARG 74 HB2 -0.05 0.00 0.04 -0.04 1.90 1.85 2bkmB1 ARG 74 HB3 -0.04 -0.09 0.04 -0.04 1.80 1.66 2bkmB1 ARG 74 HG2 -0.03 -0.04 -0.17 -0.04 1.67 1.39 2bkmB1 ARG 74 HG3 -0.04 0.14 0.07 -0.04 1.67 1.80 2bkmB1 ARG 74 HD2 -0.07 0.31 0.08 -0.04 3.22 3.51 2bkmB1 ARG 74 HD3 -0.07 -0.15 0.00 -0.04 3.22 2.97 2bkmB1 ALA 75 H 0.00 0.00 -0.31 -0.55 8.40 7.55 2bkmB1 ALA 75 HA -0.01 0.06 0.30 -0.75 4.34 3.93 2bkmB1 ALA 75 HB3 -0.00 0.03 0.07 -0.04 1.41 1.46 2bkmB1 ARG 76 H 0.03 0.51 -0.09 -0.55 8.46 8.35 2bkmB1 ARG 76 HA -0.06 0.00 0.39 -0.75 4.34 3.91 2bkmB1 ARG 76 HB2 -0.03 0.07 0.07 -0.04 1.90 1.97 2bkmB1 ARG 76 HB3 -0.08 -0.07 0.04 -0.04 1.80 1.64 2bkmB1 ARG 76 HG2 0.01 -0.08 0.03 -0.04 1.67 1.58 2bkmB1 ARG 76 HG3 0.03 0.27 0.07 -0.04 1.67 2.00 2bkmB1 ARG 76 HD2 0.00 -0.08 -0.03 -0.04 3.22 3.08 2bkmB1 ARG 76 HD3 0.02 -0.09 -0.01 -0.04 3.22 3.10 2bkmB1 HIS 77 H 0.14 0.44 -0.33 -0.55 8.41 8.11 2bkmB1 HIS 77 HA 0.18 0.03 0.46 -0.75 4.63 4.55 2bkmB1 HIS 77 HB2 -0.04 0.11 0.16 -0.04 3.26 3.45 2bkmB1 HIS 77 HB3 0.01 0.02 0.12 -0.04 3.20 3.31 2bkmB1 HIS 77 HD2 -0.05 -0.01 -0.05 -0.04 6.97 6.82 2bkmB1 HIS 77 HE1 -0.18 -0.09 -0.07 -0.04 7.75 7.37 2bkmB1 LEU 78 H -0.02 0.39 -0.34 -0.55 8.37 7.85 2bkmB1 LEU 78 HA -0.03 0.11 0.49 -0.75 4.35 4.18 2bkmB1 LEU 78 HB2 -0.06 0.17 0.12 -0.04 1.64 1.82 2bkmB1 LEU 78 HB3 -0.06 -0.09 0.10 -0.04 1.64 1.55 2bkmB1 LEU 78 HG -0.01 0.23 0.05 -0.04 1.64 1.86 2bkmB1 LEU 78 HD13 -0.03 -0.04 0.01 -0.04 0.93 0.83 2bkmB1 LEU 78 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.83 2bkmB1 ARG 79 H -0.30 0.31 -0.42 -0.55 8.46 7.49 2bkmB1 ARG 79 HA -0.33 -0.00 0.51 -0.75 4.34 3.76 2bkmB1 ARG 79 HB2 -0.46 -0.01 0.13 -0.04 1.90 1.51 2bkmB1 ARG 79 HB3 -1.42 0.11 0.05 -0.04 1.80 0.50 2bkmB1 ARG 79 HG2 -1.14 -0.01 -0.03 -0.04 1.67 0.45 2bkmB1 ARG 79 HG3 -0.61 -0.02 0.14 -0.04 1.67 1.14 2bkmB1 ARG 79 HD2 -0.22 -0.04 0.06 -0.04 3.22 2.97 2bkmB1 ARG 79 HD3 -0.26 0.02 0.05 -0.04 3.22 2.99 2bkmB1 PHE 80 H -0.18 0.51 -0.40 -0.55 8.34 7.71 2bkmB1 PHE 80 HA -0.03 0.13 0.91 -0.75 4.62 4.87 2bkmB1 PHE 80 HB2 -0.04 0.04 -0.16 -0.04 3.15 2.94 2bkmB1 PHE 80 HB3 -0.05 -0.03 -0.04 -0.04 3.06 2.90 2bkmB1 PHE 80 HD2 -0.13 0.02 -0.02 -0.04 7.28 7.11 2bkmB1 PHE 80 HE2 -0.22 -0.02 -0.04 -0.04 7.38 7.06 2bkmB1 PHE 80 HZ -0.16 -0.08 -0.03 -0.04 7.32 7.02 2bkmB1 GLU 81 H 0.15 0.12 0.11 -0.55 8.60 8.43 2bkmB1 GLU 81 HA 0.06 0.13 0.65 -0.75 4.29 4.38 2bkmB1 GLU 81 HB2 0.08 0.04 0.08 -0.04 2.09 2.24 2bkmB1 GLU 81 HB3 0.11 -0.01 0.18 -0.04 1.99 2.23 2bkmB1 GLU 81 HG2 0.09 -0.12 -0.30 -0.04 2.34 1.97 2bkmB1 GLU 81 HG3 0.06 0.04 -0.09 -0.04 2.34 2.30 2bkmB1 ILE 82 H 0.04 0.29 0.10 -0.55 8.25 8.13 2bkmB1 ILE 82 HA 0.05 0.10 0.86 -0.75 4.18 4.44 2bkmB1 ILE 82 HB 0.01 0.10 0.19 -0.04 1.89 2.15 2bkmB1 ILE 82 HG12 0.09 -0.02 -0.23 -0.04 1.49 1.29 2bkmB1 ILE 82 HG13 0.14 0.17 -0.38 -0.04 1.21 1.10 2bkmB1 ILE 82 HG23 -0.03 -0.03 -0.21 -0.04 0.93 0.62 2bkmB1 ILE 82 HD13 0.14 0.02 -0.07 -0.04 0.88 0.93 2bkmB1 THR 83 H 0.03 0.15 0.04 -0.55 8.28 7.95 2bkmB1 THR 83 HA -0.05 0.55 0.74 -0.75 4.39 4.88 2bkmB1 THR 83 HB -0.06 -0.10 0.07 -0.04 4.32 4.18 2bkmB1 THR 83 HG23 -0.16 0.08 -0.13 -0.04 1.22 0.97 2bkmB1 PRO 84 HA 0.01 0.14 0.52 -0.51 4.44 4.59 2bkmB1 PRO 84 HB2 0.01 -0.02 0.11 -0.04 2.28 2.34 2bkmB1 PRO 84 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 2bkmB1 PRO 84 HG2 -0.01 0.01 0.14 -0.04 2.03 2.12 2bkmB1 PRO 84 HG3 -0.01 0.14 0.10 -0.04 2.03 2.22 2bkmB1 PRO 84 HD2 -0.04 -0.03 0.23 -0.04 3.68 3.80 2bkmB1 PRO 84 HD3 -0.04 0.52 0.32 -0.04 3.65 4.40 2bkmB1 LYS 85 H 0.01 0.13 -0.13 -0.55 8.42 7.88 2bkmB1 LYS 85 HA 0.05 0.08 0.34 -0.75 4.32 4.03 2bkmB1 LYS 85 HB2 0.04 0.02 0.11 -0.04 1.87 2.00 2bkmB1 LYS 85 HB3 0.05 -0.01 0.09 -0.04 1.79 1.88 2bkmB1 LYS 85 HG2 0.09 0.02 -0.18 -0.04 1.46 1.34 2bkmB1 LYS 85 HG3 0.08 -0.01 0.03 -0.04 1.46 1.52 2bkmB1 LYS 85 HD2 0.07 0.01 0.03 -0.04 1.69 1.76 2bkmB1 LYS 85 HD3 0.09 0.02 0.02 -0.04 1.68 1.77 2bkmB1 LYS 85 HE2 0.08 0.04 -0.01 -0.04 2.99 3.06 2bkmB1 LYS 85 HE3 0.11 -0.02 -0.03 -0.04 2.99 3.01 2bkmB1 ARG 86 H 0.04 0.07 -0.30 -0.55 8.46 7.73 2bkmB1 ARG 86 HA 0.06 0.05 0.46 -0.75 4.34 4.15 2bkmB1 ARG 86 HB2 0.06 -0.11 0.19 -0.04 1.90 2.00 2bkmB1 ARG 86 HB3 0.09 0.07 0.02 -0.04 1.80 1.94 2bkmB1 ARG 86 HG2 0.09 0.17 0.07 -0.04 1.67 1.96 2bkmB1 ARG 86 HG3 0.09 -0.16 0.05 -0.04 1.67 1.61 2bkmB1 ARG 86 HD2 0.09 -0.12 0.11 -0.04 3.22 3.26 2bkmB1 ARG 86 HD3 0.09 0.08 0.15 -0.04 3.22 3.49 2bkmB1 ALA 87 H 0.03 0.53 -0.11 -0.55 8.40 8.31 2bkmB1 ALA 87 HA 0.05 0.04 0.50 -0.75 4.34 4.18 2bkmB1 ALA 87 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 2bkmB1 GLU 88 H 0.06 0.68 -0.13 -0.55 8.60 8.67 2bkmB1 GLU 88 HA 0.11 0.00 0.40 -0.75 4.29 4.04 2bkmB1 GLU 88 HB2 0.07 0.13 0.14 -0.04 2.09 2.39 2bkmB1 GLU 88 HB3 0.08 -0.05 -0.01 -0.04 1.99 1.96 2bkmB1 GLU 88 HG2 0.05 0.13 0.02 -0.04 2.34 2.51 2bkmB1 GLU 88 HG3 0.05 -0.05 -0.03 -0.04 2.34 2.27 2bkmB1 ALA 89 H 0.06 0.51 -0.20 -0.55 8.40 8.22 2bkmB1 ALA 89 HA -0.03 0.00 0.50 -0.75 4.34 4.06 2bkmB1 ALA 89 HB3 -0.45 0.03 0.07 -0.04 1.41 1.01 2bkmB1 TRP 90 H 0.26 0.65 -0.13 -0.55 7.97 8.20 2bkmB1 TRP 90 HA 0.05 0.01 0.42 -0.75 4.62 4.34 2bkmB1 TRP 90 HB2 0.08 0.10 0.12 -0.04 3.23 3.49 2bkmB1 TRP 90 HB3 0.05 0.11 0.17 -0.04 3.23 3.52 2bkmB1 TRP 90 HD1 0.34 0.04 -0.04 -0.04 7.22 7.51 2bkmB1 TRP 90 HE1 0.41 0.00 -0.07 -0.04 10.20 10.50 2bkmB1 TRP 90 HE3 -0.00 0.06 -0.45 -0.04 7.59 7.15 2bkmB1 TRP 90 HZ2 -0.14 -0.01 -0.07 -0.04 7.44 7.17 2bkmB1 TRP 90 HZ3 -0.20 -0.03 -0.10 -0.04 7.13 6.76 2bkmB1 TRP 90 HH2 -0.31 -0.02 -0.07 -0.04 7.19 6.75 2bkmB1 LEU 91 H 0.38 0.69 -0.08 -0.55 8.37 8.81 2bkmB1 LEU 91 HA 0.45 -0.01 0.37 -0.75 4.35 4.41 2bkmB1 LEU 91 HB2 0.22 0.09 0.12 -0.04 1.64 2.02 2bkmB1 LEU 91 HB3 0.34 -0.07 -0.00 -0.04 1.64 1.87 2bkmB1 LEU 91 HG 0.30 0.07 0.03 -0.04 1.64 2.00 2bkmB1 LEU 91 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.87 2bkmB1 LEU 91 HD23 0.07 0.01 -0.16 -0.04 0.89 0.77 2bkmB1 ALA 92 H 0.13 0.66 -0.23 -0.55 8.40 8.42 2bkmB1 ALA 92 HA 0.07 -0.02 0.49 -0.75 4.34 4.12 2bkmB1 ALA 92 HB3 0.08 0.02 0.10 -0.04 1.41 1.57 2bkmB1 CYS 93 H -0.00 0.67 -0.13 -0.55 8.50 8.49 2bkmB1 CYS 93 HA -0.05 0.00 0.53 -0.75 4.58 4.30 2bkmB1 CYS 93 HB2 -0.25 0.16 0.17 -0.04 2.97 3.02 2bkmB1 CYS 93 HB3 -0.46 -0.04 0.00 -0.04 2.97 2.43 2bkmB1 MET 94 H -0.01 0.53 -0.22 -0.55 8.47 8.23 2bkmB1 MET 94 HA -0.11 0.01 0.49 -0.75 4.52 4.15 2bkmB1 MET 94 HB2 -0.76 0.04 0.06 -0.04 2.15 1.45 2bkmB1 MET 94 HB3 0.05 0.11 0.15 -0.04 2.03 2.30 2bkmB1 MET 94 HG2 -0.17 -0.02 -0.05 -0.04 2.63 2.35 2bkmB1 MET 94 HG3 -0.11 -0.03 -0.20 -0.04 2.56 2.18 2bkmB1 MET 94 HE3 -1.30 0.00 -0.07 -0.04 2.10 0.69 2bkmB1 ARG 95 H 0.01 0.68 -0.01 -0.55 8.46 8.59 2bkmB1 ARG 95 HA -0.22 -0.01 0.41 -0.75 4.34 3.77 2bkmB1 ARG 95 HB2 -0.08 0.10 0.15 -0.04 1.90 2.03 2bkmB1 ARG 95 HB3 -0.18 -0.05 0.00 -0.04 1.80 1.52 2bkmB1 ARG 95 HG2 -0.91 -0.07 0.02 -0.04 1.67 0.67 2bkmB1 ARG 95 HG3 -0.09 0.24 0.07 -0.04 1.67 1.84 2bkmB1 ARG 95 HD2 -0.28 -0.04 -0.01 -0.04 3.22 2.85 2bkmB1 ARG 95 HD3 -0.22 -0.03 -0.04 -0.04 3.22 2.90 2bkmB1 ALA 96 H -0.04 0.61 -0.20 -0.55 8.40 8.22 2bkmB1 ALA 96 HA -0.05 -0.01 0.48 -0.75 4.34 4.01 2bkmB1 ALA 96 HB3 -0.04 0.02 0.10 -0.04 1.41 1.46 2bkmB1 ALA 97 H -0.04 0.57 -0.21 -0.55 8.40 8.17 2bkmB1 ALA 97 HA -0.03 0.01 0.44 -0.75 4.34 4.01 2bkmB1 ALA 97 HB3 -0.00 0.03 0.01 -0.04 1.41 1.41 2bkmB1 MET 98 H -0.07 0.67 -0.07 -0.55 8.47 8.46 2bkmB1 MET 98 HA -0.02 -0.03 0.50 -0.75 4.52 4.22 2bkmB1 MET 98 HB2 -0.11 0.10 0.18 -0.04 2.15 2.28 2bkmB1 MET 98 HB3 -0.06 -0.01 0.01 -0.04 2.03 1.93 2bkmB1 MET 98 HG2 -0.04 -0.08 0.00 -0.04 2.63 2.48 2bkmB1 MET 98 HG3 -0.11 0.18 0.06 -0.04 2.56 2.65 2bkmB1 MET 98 HE3 -0.37 -0.02 -0.09 -0.04 2.10 1.57 2bkmB1 ASP 99 H -0.06 0.64 -0.12 -0.55 8.40 8.30 2bkmB1 ASP 99 HA -0.04 0.04 0.40 -0.75 4.63 4.28 2bkmB1 ASP 99 HB2 -0.05 0.14 0.20 -0.04 2.71 2.96 2bkmB1 ASP 99 HB3 -0.04 -0.06 0.01 -0.04 2.70 2.57 2bkmB1 GLU 100 H -0.03 0.52 -0.21 -0.55 8.60 8.34 2bkmB1 GLU 100 HA -0.02 -0.01 0.30 -0.75 4.29 3.80 2bkmB1 GLU 100 HB2 -0.03 0.06 0.15 -0.04 2.09 2.22 2bkmB1 GLU 100 HB3 -0.02 0.08 0.19 -0.04 1.99 2.20 2bkmB1 GLU 100 HG2 -0.01 -0.01 -0.14 -0.04 2.34 2.14 2bkmB1 GLU 100 HG3 -0.02 -0.05 0.06 -0.04 2.34 2.29 2bkmB1 ILE 101 H -0.02 0.46 -0.24 -0.55 8.25 7.90 2bkmB1 ILE 101 HA -0.01 0.09 0.55 -0.75 4.18 4.07 2bkmB1 ILE 101 HB 0.00 -0.07 0.10 -0.04 1.89 1.88 2bkmB1 ILE 101 HG12 -0.00 0.19 0.13 -0.04 1.49 1.77 2bkmB1 ILE 101 HG13 0.00 -0.05 -0.19 -0.04 1.21 0.92 2bkmB1 ILE 101 HG23 0.00 0.04 -0.14 -0.04 0.93 0.79 2bkmB1 ILE 101 HD13 0.03 -0.05 -0.04 -0.04 0.88 0.77 2bkmB1 GLY 102 H -0.02 0.42 -0.50 -0.55 8.43 7.78 2bkmB1 GLY 102 HA2 -0.02 0.04 0.26 -0.51 4.01 3.78 2bkmB1 GLY 102 HA3 -0.01 0.01 0.44 -0.51 4.01 3.94 2bkmB1 LEU 103 H -0.01 0.47 -0.01 -0.55 8.37 8.27 2bkmB1 LEU 103 HA -0.00 0.10 0.69 -0.75 4.35 4.38 2bkmB1 LEU 103 HB2 0.02 0.03 0.03 -0.04 1.64 1.67 2bkmB1 LEU 103 HB3 0.00 0.02 0.15 -0.04 1.64 1.77 2bkmB1 LEU 103 HG 0.03 -0.09 -0.26 -0.04 1.64 1.28 2bkmB1 LEU 103 HD13 0.02 0.00 0.06 -0.04 0.93 0.97 2bkmB1 LEU 103 HD23 0.12 -0.02 -0.04 -0.04 0.89 0.91 2bkmB1 SER 104 H -0.01 0.32 0.26 -0.55 8.46 8.49 2bkmB1 SER 104 HA -0.02 0.13 0.78 -0.75 4.49 4.62 2bkmB1 SER 104 HB2 -0.02 -0.06 0.04 -0.04 3.95 3.87 2bkmB1 SER 104 HB3 -0.02 0.11 -0.30 -0.04 3.93 3.68 2bkmB1 GLY 105 H -0.02 0.16 0.13 -0.55 8.43 8.15 2bkmB1 GLY 105 HA2 -0.00 0.09 0.31 -0.51 4.01 3.89 2bkmB1 GLY 105 HA3 -0.00 0.27 0.80 -0.51 4.01 4.56 2bkmB1 PRO 106 HA 0.01 0.08 0.28 -0.51 4.44 4.30 2bkmB1 PRO 106 HB2 0.02 0.08 0.01 -0.04 2.28 2.35 2bkmB1 PRO 106 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 2bkmB1 PRO 106 HG2 0.00 0.05 0.13 -0.04 2.03 2.17 2bkmB1 PRO 106 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 2bkmB1 PRO 106 HD2 -0.00 0.18 0.26 -0.04 3.68 4.08 2bkmB1 PRO 106 HD3 0.00 0.15 0.21 -0.04 3.65 3.97 2bkmB1 ALA 107 H 0.01 0.21 -0.10 -0.55 8.40 7.97 2bkmB1 ALA 107 HA 0.03 0.09 0.52 -0.75 4.34 4.22 2bkmB1 ALA 107 HB3 -0.01 0.05 -0.03 -0.04 1.41 1.38 2bkmB1 ARG 108 H 0.03 0.16 -0.40 -0.55 8.46 7.70 2bkmB1 ARG 108 HA 0.17 0.05 0.31 -0.75 4.34 4.12 2bkmB1 ARG 108 HB2 0.03 0.02 -0.24 -0.04 1.90 1.68 2bkmB1 ARG 108 HB3 0.00 0.14 -0.15 -0.04 1.80 1.75 2bkmB1 ARG 108 HG2 -0.02 -0.06 -0.45 -0.04 1.67 1.09 2bkmB1 ARG 108 HG3 0.02 -0.00 -0.12 -0.04 1.67 1.53 2bkmB1 ARG 108 HD2 -0.04 0.32 -0.33 -0.04 3.22 3.13 2bkmB1 ARG 108 HD3 -0.05 -0.14 -0.13 -0.04 3.22 2.87 2bkmB1 GLU 109 H -0.00 0.45 -0.23 -0.55 8.60 8.27 2bkmB1 GLU 109 HA -0.13 0.03 0.31 -0.75 4.29 3.75 2bkmB1 GLU 109 HB2 -0.04 0.06 0.08 -0.04 2.09 2.15 2bkmB1 GLU 109 HB3 -0.22 -0.02 0.04 -0.04 1.99 1.75 2bkmB1 GLU 109 HG2 -0.03 0.22 0.02 -0.04 2.34 2.51 2bkmB1 GLU 109 HG3 -0.02 -0.02 -0.04 -0.04 2.34 2.22 2bkmB1 GLN 110 H 0.03 0.54 -0.15 -0.55 8.47 8.35 2bkmB1 GLN 110 HA 0.11 0.01 0.42 -0.75 4.36 4.15 2bkmB1 GLN 110 HB2 0.08 0.09 0.23 -0.04 2.15 2.50 2bkmB1 GLN 110 HB3 0.09 -0.03 0.01 -0.04 2.02 2.05 2bkmB1 GLN 110 HG2 0.10 -0.04 0.05 -0.04 2.40 2.47 2bkmB1 GLN 110 HG3 0.07 0.09 0.10 -0.04 2.39 2.61 2bkmB1 GLN 110 HE21 0.04 0.01 -0.06 -0.04 6.97 6.92 2bkmB1 GLN 110 HE22 0.05 -0.02 -0.05 -0.04 7.69 7.63 2bkmB1 PHE 111 H 0.22 0.61 -0.16 -0.55 8.34 8.46 2bkmB1 PHE 111 HA 0.08 -0.00 0.42 -0.75 4.62 4.36 2bkmB1 PHE 111 HB2 0.05 -0.00 0.08 -0.04 3.15 3.24 2bkmB1 PHE 111 HB3 0.06 0.17 0.18 -0.04 3.06 3.43 2bkmB1 PHE 111 HD2 0.15 -0.02 -0.01 -0.04 7.28 7.36 2bkmB1 PHE 111 HE2 0.15 -0.01 -0.09 -0.04 7.38 7.39 2bkmB1 PHE 111 HZ 0.07 -0.01 -0.08 -0.04 7.32 7.25 2bkmB1 TYR 112 H 0.10 0.74 -0.07 -0.55 8.29 8.51 2bkmB1 TYR 112 HA -0.24 -0.02 0.32 -0.75 4.56 3.87 2bkmB1 TYR 112 HB2 -0.18 0.04 0.05 -0.04 3.06 2.94 2bkmB1 TYR 112 HB3 -0.25 0.07 0.12 -0.04 2.98 2.88 2bkmB1 TYR 112 HD2 -0.09 0.02 -0.09 -0.04 7.15 6.95 2bkmB1 TYR 112 HE2 0.05 0.03 -0.02 -0.04 6.85 6.86 2bkmB1 HIS 113 H -0.10 0.70 -0.19 -0.55 8.41 8.27 2bkmB1 HIS 113 HA -0.13 -0.03 0.43 -0.75 4.63 4.15 2bkmB1 HIS 113 HB2 0.05 0.12 0.17 -0.04 3.26 3.56 2bkmB1 HIS 113 HB3 0.00 -0.07 0.06 -0.04 3.20 3.15 2bkmB1 HIS 113 HD2 0.12 -0.05 -0.07 -0.04 6.97 6.92 2bkmB1 HIS 113 HE1 0.06 -0.05 -0.05 -0.04 7.75 7.67 2bkmB1 ARG 114 H 0.14 0.53 -0.17 -0.55 8.46 8.41 2bkmB1 ARG 114 HA 0.07 -0.00 0.47 -0.75 4.34 4.12 2bkmB1 ARG 114 HB2 0.33 0.17 0.17 -0.04 1.90 2.52 2bkmB1 ARG 114 HB3 0.08 -0.07 0.03 -0.04 1.80 1.80 2bkmB1 ARG 114 HG2 0.04 0.00 0.06 -0.04 1.67 1.73 2bkmB1 ARG 114 HG3 0.12 0.31 0.13 -0.04 1.67 2.20 2bkmB1 ARG 114 HD2 -0.02 0.00 0.01 -0.04 3.22 3.17 2bkmB1 ARG 114 HD3 0.00 0.00 0.00 -0.04 3.22 3.19 2bkmB1 LEU 115 H 0.05 0.56 -0.14 -0.55 8.37 8.30 2bkmB1 LEU 115 HA 0.05 -0.03 0.42 -0.75 4.35 4.03 2bkmB1 LEU 115 HB2 -0.22 0.17 0.13 -0.04 1.64 1.68 2bkmB1 LEU 115 HB3 0.07 -0.07 -0.01 -0.04 1.64 1.60 2bkmB1 LEU 115 HG -0.00 0.18 -0.00 -0.04 1.64 1.77 2bkmB1 LEU 115 HD13 -0.40 -0.02 -0.09 -0.04 0.93 0.38 2bkmB1 LEU 115 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.86 2bkmB1 VAL 116 H -0.27 0.64 -0.09 -0.55 8.24 7.97 2bkmB1 VAL 116 HA -0.17 -0.02 0.49 -0.75 4.13 3.67 2bkmB1 VAL 116 HB -0.12 0.17 0.18 -0.04 2.12 2.32 2bkmB1 VAL 116 HG13 -0.08 -0.02 -0.10 -0.04 0.97 0.72 2bkmB1 VAL 116 HG23 -0.45 0.05 -0.01 -0.04 0.95 0.50 2bkmB1 LEU 117 H -0.08 0.54 -0.16 -0.55 8.37 8.12 2bkmB1 LEU 117 HA -0.21 0.01 0.48 -0.75 4.35 3.87 2bkmB1 LEU 117 HB2 -0.10 0.00 0.13 -0.04 1.64 1.62 2bkmB1 LEU 117 HB3 -0.06 0.00 0.21 -0.04 1.64 1.75 2bkmB1 LEU 117 HG -0.35 -0.02 -0.17 -0.04 1.64 1.06 2bkmB1 LEU 117 HD13 -0.18 -0.01 0.03 -0.04 0.93 0.72 2bkmB1 LEU 117 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 2bkmB1 THR 118 H -0.05 0.59 -0.00 -0.55 8.28 8.27 2bkmB1 THR 118 HA -0.00 0.00 0.40 -0.75 4.39 4.04 2bkmB1 THR 118 HB -0.09 0.05 0.12 -0.04 4.32 4.36 2bkmB1 THR 118 HG23 -0.11 -0.02 -0.10 -0.04 1.22 0.95 2bkmB1 ALA 119 H -0.23 0.76 -0.15 -0.55 8.40 8.24 2bkmB1 ALA 119 HA -0.45 -0.00 0.38 -0.75 4.34 3.52 2bkmB1 ALA 119 HB3 -0.28 0.00 0.10 -0.04 1.41 1.19 2bkmB1 HIS 120 H -0.08 0.54 -0.22 -0.55 8.41 8.12 2bkmB1 HIS 120 HA -0.10 -0.05 0.40 -0.75 4.63 4.13 2bkmB1 HIS 120 HB2 -0.13 -0.01 0.14 -0.04 3.26 3.22 2bkmB1 HIS 120 HB3 -0.25 0.17 0.20 -0.04 3.20 3.28 2bkmB1 HIS 120 HD2 -0.04 -0.06 0.03 -0.04 6.97 6.86 2bkmB1 HIS 120 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.65 2bkmB1 HIS 121 H -0.15 0.46 -0.23 -0.55 8.41 7.95 2bkmB1 HIS 121 HA -0.17 0.00 0.42 -0.75 4.63 4.13 2bkmB1 HIS 121 HB2 -0.09 0.14 0.16 -0.04 3.26 3.44 2bkmB1 HIS 121 HB3 -0.08 -0.12 0.04 -0.04 3.20 3.00 2bkmB1 HIS 121 HD2 0.05 0.01 -0.03 -0.04 6.97 6.95 2bkmB1 HIS 121 HE1 0.03 -0.06 -0.05 -0.04 7.75 7.63 2bkmB1 MET 122 H -0.16 0.31 -0.44 -0.55 8.47 7.63 2bkmB1 MET 122 HA -0.13 0.01 0.46 -0.75 4.52 4.11 2bkmB1 MET 122 HB2 -0.31 0.06 0.04 -0.04 2.15 1.89 2bkmB1 MET 122 HB3 -0.30 -0.04 0.01 -0.04 2.03 1.65 2bkmB1 MET 122 HG2 -0.38 0.30 -0.06 -0.04 2.63 2.45 2bkmB1 MET 122 HG3 -0.80 -0.09 -0.09 -0.04 2.56 1.54 2bkmB1 MET 122 HE3 -0.10 -0.01 -0.25 -0.04 2.10 1.69 2bkmB1 VAL 123 H -0.16 0.28 -0.19 -0.55 8.24 7.62 2bkmB1 VAL 123 HA -0.07 -0.02 0.37 -0.75 4.13 3.66 2bkmB1 VAL 123 HB -0.19 0.21 0.13 -0.04 2.12 2.23 2bkmB1 VAL 123 HG13 -0.06 -0.04 -0.13 -0.04 0.97 0.69 2bkmB1 VAL 123 HG23 -0.07 0.01 -0.06 -0.04 0.95 0.80 2bkmB1 ASN 124 H -0.03 0.54 0.46 -0.55 8.53 8.95 2bkmB1 ASN 124 HA -0.05 0.13 0.83 -0.75 4.76 4.92 2bkmB1 ASN 124 HB2 -0.02 -0.09 0.18 -0.04 2.88 2.91 2bkmB1 ASN 124 HB3 -0.03 0.18 -0.17 -0.04 2.79 2.74 2bkmB1 ASN 124 HD21 0.06 0.43 0.21 -0.04 7.03 7.69 2bkmB1 ASN 124 HD22 0.03 -0.06 -0.10 -0.04 7.74 7.57 2bkmB1 THR 125 H -0.04 0.30 0.26 -0.55 8.28 8.24 2bkmB1 THR 125 HA -0.03 0.19 0.83 -0.75 4.39 4.62 2bkmB1 THR 125 HB -0.04 -0.13 -0.20 -0.04 4.32 3.91 2bkmB1 THR 125 HG23 -0.04 0.06 -0.04 -0.04 1.22 1.16 2bkmB1 PRO 126 HA -0.05 0.00 0.62 -0.51 4.44 4.50 2bkmB1 PRO 126 HB2 -0.05 0.07 0.02 -0.04 2.28 2.28 2bkmB1 PRO 126 HB3 -0.03 -0.00 0.13 -0.04 2.02 2.07 2bkmB1 PRO 126 HG2 -0.02 0.04 0.08 -0.04 2.03 2.09 2bkmB1 PRO 126 HG3 -0.02 0.04 0.06 -0.04 2.03 2.06 2bkmB1 PRO 126 HD2 -0.03 0.11 0.20 -0.04 3.68 3.91 2bkmB1 PRO 126 HD3 -0.03 0.19 0.18 -0.04 3.65 3.95 2bkmB1 ASP 127 H -0.06 0.06 0.20 -0.55 8.40 8.06 2bkmB1 ASP 127 HA -0.20 0.00 0.51 -0.75 4.63 4.19 2bkmB1 ASP 127 HB2 -0.03 0.00 0.11 -0.04 2.71 2.75 2bkmB1 ASP 127 HB3 -0.02 0.11 -0.15 -0.04 2.70 2.59 2bkmB1 HIS 128 H -0.16 0.08 0.18 -0.55 8.41 7.96 2bkmB1 HIS 128 HA 0.02 0.12 0.76 -0.75 4.63 4.78 2bkmB1 HIS 128 HB2 0.03 -0.05 0.20 -0.04 3.26 3.39 2bkmB1 HIS 128 HB3 0.02 0.05 -0.00 -0.04 3.20 3.22 2bkmB1 HIS 128 HD2 0.03 -0.05 0.06 -0.04 6.97 6.97 2bkmB1 HIS 128 HE1 0.02 0.02 -0.03 -0.04 7.75 7.72 2bkmB1 LEU 129 H 0.09 0.28 0.21 -0.55 8.37 8.39 2bkmB1 LEU 129 HA 0.05 0.15 0.82 -0.75 4.35 4.62 2bkmB1 LEU 129 HB2 0.03 0.03 0.01 -0.04 1.64 1.67 2bkmB1 LEU 129 HB3 0.03 -0.02 0.03 -0.04 1.64 1.63 2bkmB1 LEU 129 HG 0.02 0.04 -0.41 -0.04 1.64 1.24 2bkmB1 LEU 129 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 2bkmB1 LEU 129 HD23 0.03 0.04 -0.12 -0.04 0.89 0.79 2bkmB1 ASP 130 H 0.03 0.18 0.05 -0.55 8.40 8.12 2bkmB1 ASP 130 HA 0.03 0.23 0.63 -0.75 4.63 4.76 2bkmB1 ASP 130 HB2 0.02 -0.00 0.10 -0.04 2.71 2.79 2bkmB1 ASP 130 HB3 0.02 0.03 0.07 -0.04 2.70 2.78