============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 2 1.040 15.650 10.686 -2.393 -99.200 -91.000 TRP6 2 1.020 14.612 10.312 -4.498 -99.200 -91.000 PHE 3 1.000 8.991 6.135 -5.093 -99.200 -91.000 PHE 4 1.000 9.418 7.172 2.961 -99.200 -91.000 HIS 21 0.900 17.224 18.283 11.028 -99.200 -91.000 PHE 25 1.000 13.667 14.924 0.028 -99.200 -91.000 PHE 37 1.000 7.501 9.261 -9.894 -99.200 -91.000 PHE 43 1.000 8.728 26.969 6.046 -99.200 -91.000 HIS 49 0.900 1.302 17.488 0.647 -99.200 -91.000 PHE 50 1.000 6.808 22.372 -2.875 -99.200 -91.000 TYR 60 0.840 11.435 12.772 -13.844 -99.200 -91.000 PHE 61 1.000 8.423 21.216 -15.594 -99.200 -91.000 TRP 63 1.040 9.455 25.946 -8.123 -99.200 -91.000 TRP6 63 1.020 7.345 26.857 -7.625 -99.200 -91.000 PHE 67 1.000 13.616 34.823 -13.039 -99.200 -91.000 TYR 76 0.840 15.928 32.097 -9.287 -99.200 -91.000 HIS 77 0.900 20.050 33.303 -11.834 -99.200 -91.000 PHE 89 1.000 24.887 31.574 -4.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aobB1 PRO 59 HA -0.27 0.02 0.21 -0.51 4.44 3.89 2aobB1 PRO 59 HB2 -0.08 0.03 -0.07 -0.04 2.28 2.12 2aobB1 PRO 59 HB3 -0.13 0.01 0.06 -0.04 2.02 1.92 2aobB1 PRO 59 HG2 -0.30 -0.03 0.03 -0.04 2.03 1.69 2aobB1 PRO 59 HG3 -0.13 0.02 0.03 -0.04 2.03 1.91 2aobB1 PRO 59 HD2 -0.58 -0.01 0.07 -0.04 3.68 3.12 2aobB1 PRO 59 HD3 -0.29 0.03 0.06 -0.04 3.65 3.41 2aobB1 TRP 60 H -1.18 0.13 0.14 -0.55 7.97 6.50 2aobB1 TRP 60 HA -0.04 0.28 0.88 -0.75 4.62 4.99 2aobB1 TRP 60 HB2 -0.31 -0.08 0.10 -0.04 3.23 2.91 2aobB1 TRP 60 HB3 -0.49 0.09 0.11 -0.04 3.23 2.90 2aobB1 TRP 60 HD1 0.10 0.03 -0.02 -0.04 7.22 7.29 2aobB1 TRP 60 HE1 0.08 0.01 0.01 -0.04 10.20 10.26 2aobB1 TRP 60 HE3 0.18 -0.06 -0.29 -0.04 7.59 7.38 2aobB1 TRP 60 HZ2 -0.01 0.01 -0.00 -0.04 7.44 7.40 2aobB1 TRP 60 HZ3 -0.01 -0.02 -0.05 -0.04 7.13 7.02 2aobB1 TRP 60 HH2 -0.13 0.01 -0.02 -0.04 7.19 7.01 2aobB1 PHE 61 H -0.35 0.10 0.04 -0.55 8.34 7.58 2aobB1 PHE 61 HA 0.23 0.26 0.96 -0.75 4.62 5.32 2aobB1 PHE 61 HB2 -0.31 -0.02 0.07 -0.04 3.15 2.85 2aobB1 PHE 61 HB3 -0.36 0.02 0.15 -0.04 3.06 2.82 2aobB1 PHE 61 HD2 0.01 0.03 -0.11 -0.04 7.28 7.17 2aobB1 PHE 61 HE2 0.18 0.04 -0.14 -0.04 7.38 7.43 2aobB1 PHE 61 HZ 0.27 0.00 -0.09 -0.04 7.32 7.46 2aobB1 PHE 62 H -0.31 0.72 0.39 -0.55 8.34 8.59 2aobB1 PHE 62 HA -0.18 0.24 0.97 -0.75 4.62 4.90 2aobB1 PHE 62 HB2 -0.14 0.04 0.04 -0.04 3.15 3.04 2aobB1 PHE 62 HB3 -0.11 -0.06 0.12 -0.04 3.06 2.97 2aobB1 PHE 62 HD2 -0.05 0.05 -0.14 -0.04 7.28 7.09 2aobB1 PHE 62 HE2 -0.05 0.03 -0.05 -0.04 7.38 7.26 2aobB1 PHE 62 HZ -0.04 0.01 -0.05 -0.04 7.32 7.20 2aobB1 GLY 63 H -1.78 0.06 -0.04 -0.55 8.43 6.12 2aobB1 GLY 63 HA2 -0.10 0.02 0.27 -0.51 4.01 3.68 2aobB1 GLY 63 HA3 -0.03 0.06 0.26 -0.51 4.01 3.79 2aobB1 LYS 64 H 0.03 0.15 0.11 -0.55 8.42 8.16 2aobB1 LYS 64 HA 0.02 0.28 0.65 -0.75 4.32 4.52 2aobB1 ILE 65 H 0.00 0.29 0.15 -0.55 8.25 8.15 2aobB1 ILE 65 HA 0.01 0.18 0.85 -0.75 4.18 4.46 2aobB1 ILE 65 HB -0.00 -0.06 -0.10 -0.04 1.89 1.69 2aobB1 ILE 65 HG12 0.03 0.00 -0.07 -0.04 1.49 1.41 2aobB1 ILE 65 HG13 0.02 -0.01 -0.24 -0.04 1.21 0.95 2aobB1 ILE 65 HG23 -0.01 -0.00 0.02 -0.04 0.93 0.90 2aobB1 ILE 65 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 2aobB1 PRO 66 HA -0.02 0.18 0.68 -0.51 4.44 4.78 2aobB1 ARG 67 H -0.07 0.19 0.13 -0.55 8.46 8.16 2aobB1 ARG 67 HA -0.02 0.10 0.30 -0.75 4.34 3.96 2aobB1 ARG 67 HB2 -0.93 0.06 0.04 -0.04 1.90 1.03 2aobB1 ARG 67 HB3 -0.29 0.04 0.09 -0.04 1.80 1.60 2aobB1 ARG 67 HG2 -0.18 0.00 0.05 -0.04 1.67 1.50 2aobB1 ARG 67 HG3 -0.17 -0.02 -0.07 -0.04 1.67 1.37 2aobB1 ARG 67 HD2 -0.20 0.03 -0.03 -0.04 3.22 2.97 2aobB1 ARG 67 HD3 -0.62 0.03 -0.07 -0.04 3.22 2.53 2aobB1 ALA 68 H -0.04 0.08 -0.29 -0.55 8.40 7.60 2aobB1 ALA 68 HA 0.01 0.12 0.39 -0.75 4.34 4.11 2aobB1 ALA 68 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 2aobB1 LYS 69 H -0.00 0.32 -0.23 -0.55 8.42 7.95 2aobB1 LYS 69 HA -0.01 0.13 0.70 -0.75 4.32 4.39 2aobB1 ALA 70 H 0.01 0.40 -0.09 -0.55 8.40 8.17 2aobB1 ALA 70 HA -0.06 0.06 0.38 -0.75 4.34 3.97 2aobB1 ALA 70 HB3 0.10 0.03 -0.04 -0.04 1.41 1.45 2aobB1 GLU 71 H 0.08 0.43 -0.35 -0.55 8.60 8.22 2aobB1 GLU 71 HA 0.06 0.01 0.23 -0.75 4.29 3.83 2aobB1 GLU 71 HB2 0.05 0.09 0.13 -0.04 2.09 2.33 2aobB1 GLU 71 HB3 0.06 -0.00 -0.01 -0.04 1.99 1.99 2aobB1 GLU 71 HG2 0.36 0.00 -0.03 -0.04 2.34 2.63 2aobB1 GLU 71 HG3 0.10 -0.12 -0.15 -0.04 2.34 2.12 2aobB1 GLU 72 H 0.01 0.36 -0.28 -0.55 8.60 8.14 2aobB1 GLU 72 HA -0.00 0.02 0.39 -0.75 4.29 3.94 2aobB1 MET 73 H -0.04 0.56 -0.15 -0.55 8.47 8.29 2aobB1 MET 73 HA -0.04 0.07 0.40 -0.75 4.52 4.19 2aobB1 LEU 74 H -0.04 0.59 -0.14 -0.55 8.37 8.23 2aobB1 LEU 74 HA -0.03 0.05 0.60 -0.75 4.35 4.21 2aobB1 LEU 74 HB2 -0.01 0.10 -0.03 -0.04 1.64 1.65 2aobB1 LEU 74 HB3 0.01 -0.05 -0.08 -0.04 1.64 1.47 2aobB1 LEU 74 HG -0.08 0.01 -0.09 -0.04 1.64 1.44 2aobB1 LEU 74 HD13 -0.00 -0.04 -0.31 -0.04 0.93 0.53 2aobB1 LEU 74 HD23 -0.04 0.02 -0.23 -0.04 0.89 0.60 2aobB1 SER 75 H -0.01 0.49 -0.26 -0.55 8.46 8.13 2aobB1 SER 75 HA -0.00 0.02 0.32 -0.75 4.49 4.07 2aobB1 SER 75 HB2 -0.01 0.36 0.10 -0.04 3.95 4.37 2aobB1 SER 75 HB3 -0.01 -0.08 -0.12 -0.04 3.93 3.68 2aobB1 LYS 76 H -0.02 0.23 -0.64 -0.55 8.42 7.43 2aobB1 LYS 76 HA -0.02 0.07 0.32 -0.75 4.32 3.94 2aobB1 GLN 77 H -0.01 0.43 -0.31 -0.55 8.47 8.03 2aobB1 GLN 77 HA -0.03 -0.02 0.47 -0.75 4.36 4.03 2aobB1 GLN 77 HB2 0.01 0.20 0.08 -0.04 2.15 2.41 2aobB1 GLN 77 HB3 0.02 -0.16 0.01 -0.04 2.02 1.85 2aobB1 GLN 77 HG2 -0.02 0.15 0.08 -0.04 2.40 2.57 2aobB1 GLN 77 HG3 -0.00 -0.06 0.00 -0.04 2.39 2.30 2aobB1 GLN 77 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.85 2aobB1 GLN 77 HE22 -0.03 0.10 -0.06 -0.04 7.69 7.66 2aobB1 ARG 78 H -0.09 0.04 0.18 -0.55 8.46 8.04 2aobB1 ARG 78 HA -0.05 0.23 0.64 -0.75 4.34 4.41 2aobB1 ARG 78 HB2 -0.10 0.00 0.09 -0.04 1.90 1.85 2aobB1 ARG 78 HB3 -0.12 0.02 0.12 -0.04 1.80 1.78 2aobB1 ARG 78 HG2 -0.56 -0.06 0.06 -0.04 1.67 1.06 2aobB1 ARG 78 HG3 -0.46 -0.00 -0.21 -0.04 1.67 0.96 2aobB1 ARG 78 HD2 -0.16 -0.01 -0.00 -0.04 3.22 3.00 2aobB1 ARG 78 HD3 -0.15 0.02 0.03 -0.04 3.22 3.07 2aobB1 HIS 79 H -0.01 0.03 -0.01 -0.55 8.41 7.88 2aobB1 HIS 79 HA 0.02 0.11 0.67 -0.75 4.63 4.69 2aobB1 HIS 79 HB2 0.05 -0.08 0.11 -0.04 3.26 3.30 2aobB1 HIS 79 HB3 0.05 0.20 -0.03 -0.04 3.20 3.38 2aobB1 HIS 79 HD2 0.02 0.05 -0.05 -0.04 6.97 6.95 2aobB1 HIS 79 HE1 0.03 -0.00 0.00 -0.04 7.75 7.73 2aobB1 ASP 80 H 0.10 0.12 0.18 -0.55 8.40 8.26 2aobB1 ASP 80 HA 0.11 0.10 0.51 -0.75 4.63 4.60 2aobB1 ASP 80 HB2 0.09 -0.02 0.14 -0.04 2.71 2.88 2aobB1 ASP 80 HB3 0.25 0.05 0.05 -0.04 2.70 3.01 2aobB1 GLY 81 H 0.18 0.81 0.31 -0.55 8.43 9.19 2aobB1 GLY 81 HA2 0.12 -0.02 0.31 -0.51 4.01 3.91 2aobB1 GLY 81 HA3 0.10 0.08 0.58 -0.51 4.01 4.27 2aobB1 ALA 82 H 0.16 0.47 -0.26 -0.55 8.40 8.22 2aobB1 ALA 82 HA 0.21 0.01 0.50 -0.75 4.34 4.30 2aobB1 ALA 82 HB3 0.09 -0.01 0.10 -0.04 1.41 1.55 2aobB1 PHE 83 H 0.06 0.18 0.30 -0.55 8.34 8.32 2aobB1 PHE 83 HA 0.03 0.26 1.15 -0.75 4.62 5.30 2aobB1 PHE 83 HB2 0.01 0.06 0.07 -0.04 3.15 3.25 2aobB1 PHE 83 HB3 0.01 0.15 -0.22 -0.04 3.06 2.97 2aobB1 PHE 83 HD2 0.01 0.06 -0.07 -0.04 7.28 7.24 2aobB1 PHE 83 HE2 -0.25 -0.04 -0.05 -0.04 7.38 7.00 2aobB1 PHE 83 HZ -0.52 -0.05 -0.02 -0.04 7.32 6.69 2aobB1 LEU 84 H 0.14 0.52 0.40 -0.55 8.37 8.88 2aobB1 LEU 84 HA -0.04 0.21 0.61 -0.75 4.35 4.38 2aobB1 LEU 84 HB2 0.13 0.05 0.05 -0.04 1.64 1.83 2aobB1 LEU 84 HB3 -0.23 0.06 0.08 -0.04 1.64 1.52 2aobB1 LEU 84 HG -0.04 -0.00 0.00 -0.04 1.64 1.56 2aobB1 LEU 84 HD13 0.03 -0.04 -0.28 -0.04 0.93 0.60 2aobB1 LEU 84 HD23 -0.40 -0.00 -0.11 -0.04 0.89 0.33 2aobB1 ILE 85 H 0.39 0.68 0.32 -0.55 8.25 9.09 2aobB1 ILE 85 HA 0.24 0.30 1.10 -0.75 4.18 5.08 2aobB1 ILE 85 HB 0.71 -0.07 0.07 -0.04 1.89 2.56 2aobB1 ILE 85 HG12 0.16 0.05 0.03 -0.04 1.49 1.69 2aobB1 ILE 85 HG13 0.32 -0.04 -0.25 -0.04 1.21 1.20 2aobB1 ILE 85 HG23 0.33 -0.00 -0.05 -0.04 0.93 1.17 2aobB1 ILE 85 HD13 -0.25 -0.01 -0.07 -0.04 0.88 0.51 2aobB1 ARG 86 H 0.18 0.57 0.34 -0.55 8.46 9.00 2aobB1 ARG 86 HA -0.18 0.10 0.80 -0.75 4.34 4.31 2aobB1 ARG 86 HB2 0.01 0.11 0.24 -0.04 1.90 2.23 2aobB1 ARG 86 HB3 0.02 -0.03 -0.05 -0.04 1.80 1.69 2aobB1 ARG 86 HG2 0.12 0.02 -0.03 -0.04 1.67 1.74 2aobB1 ARG 86 HG3 0.08 -0.03 -0.18 -0.04 1.67 1.51 2aobB1 ARG 86 HD2 0.04 0.18 -0.25 -0.04 3.22 3.14 2aobB1 ARG 86 HD3 0.05 -0.02 -0.19 -0.04 3.22 3.03 2aobB1 GLU 87 H 0.05 0.64 0.20 -0.55 8.60 8.93 2aobB1 GLU 87 HA 0.17 0.30 1.06 -0.75 4.29 5.07 2aobB1 GLU 87 HB2 0.55 -0.08 -0.23 -0.04 2.09 2.30 2aobB1 GLU 87 HB3 0.19 -0.03 -0.18 -0.04 1.99 1.93 2aobB1 GLU 87 HG2 -0.07 0.10 0.11 -0.04 2.34 2.44 2aobB1 GLU 87 HG3 -0.29 0.02 -0.16 -0.04 2.34 1.86 2aobB1 SER 88 H -0.03 0.65 0.29 -0.55 8.46 8.82 2aobB1 SER 88 HA 0.00 -0.02 0.43 -0.75 4.49 4.15 2aobB1 SER 88 HB2 -0.03 0.07 0.16 -0.04 3.95 4.11 2aobB1 SER 88 HB3 -0.04 0.53 0.28 -0.04 3.93 4.66 2aobB1 GLU 89 H 0.00 0.11 0.16 -0.55 8.60 8.32 2aobB1 GLU 89 HA 0.01 0.12 0.41 -0.75 4.29 4.07 2aobB1 GLU 89 HB2 -0.00 -0.09 0.07 -0.04 2.09 2.02 2aobB1 GLU 89 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.95 2aobB1 GLU 89 HG2 0.01 0.07 0.03 -0.04 2.34 2.40 2aobB1 GLU 89 HG3 0.01 0.05 -0.20 -0.04 2.34 2.15 2aobB1 SER 90 H -0.01 -0.14 -0.86 -0.55 8.46 6.91 2aobB1 SER 90 HA -0.00 0.21 0.79 -0.75 4.49 4.73 2aobB1 ALA 91 H -0.02 -0.04 0.01 -0.55 8.40 7.80 2aobB1 ALA 91 HA -0.03 0.22 0.75 -0.75 4.34 4.52 2aobB1 ALA 91 HB3 -0.04 -0.00 0.11 -0.04 1.41 1.45 2aobB1 PRO 92 HA -0.04 0.08 0.34 -0.51 4.44 4.30 2aobB1 PRO 92 HB2 -0.01 0.02 -0.05 -0.04 2.28 2.20 2aobB1 PRO 92 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 2aobB1 PRO 92 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 2aobB1 PRO 92 HG3 -0.01 0.11 -0.01 -0.04 2.03 2.08 2aobB1 PRO 92 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 2aobB1 PRO 92 HD3 -0.02 0.39 0.41 -0.04 3.65 4.39 2aobB1 GLY 93 H -0.10 0.13 0.14 -0.55 8.43 8.05 2aobB1 GLY 93 HA2 -0.26 -0.01 0.30 -0.51 4.01 3.54 2aobB1 GLY 93 HA3 -0.12 0.10 0.50 -0.51 4.01 3.98 2aobB1 ASP 94 H -0.29 0.18 -0.23 -0.55 8.40 7.51 2aobB1 ASP 94 HA -0.29 0.20 0.90 -0.75 4.63 4.68 2aobB1 ASP 94 HB2 -0.12 0.06 -0.11 -0.04 2.71 2.49 2aobB1 ASP 94 HB3 -0.12 0.03 0.17 -0.04 2.70 2.74 2aobB1 PHE 95 H 0.01 0.27 0.23 -0.55 8.34 8.31 2aobB1 PHE 95 HA 0.13 0.27 1.03 -0.75 4.62 5.30 2aobB1 PHE 95 HB2 0.14 -0.04 0.05 -0.04 3.15 3.26 2aobB1 PHE 95 HB3 0.20 0.08 0.07 -0.04 3.06 3.36 2aobB1 PHE 95 HD2 0.33 0.07 -0.14 -0.04 7.28 7.51 2aobB1 PHE 95 HE2 0.25 -0.01 -0.08 -0.04 7.38 7.50 2aobB1 PHE 95 HZ 0.05 -0.02 -0.06 -0.04 7.32 7.26 2aobB1 SER 96 H 0.26 0.57 0.35 -0.55 8.46 9.09 2aobB1 SER 96 HA 0.13 0.17 1.03 -0.75 4.49 5.07 2aobB1 SER 96 HB2 0.12 -0.06 -0.01 -0.04 3.95 3.96 2aobB1 SER 96 HB3 0.13 0.05 0.01 -0.04 3.93 4.08 2aobB1 LEU 97 H 0.17 0.77 0.37 -0.55 8.37 9.13 2aobB1 LEU 97 HA 0.19 0.26 1.02 -0.75 4.35 5.07 2aobB1 LEU 97 HB2 0.05 -0.03 -0.04 -0.04 1.64 1.59 2aobB1 LEU 97 HB3 0.15 -0.06 0.14 -0.04 1.64 1.83 2aobB1 LEU 97 HG 0.05 -0.01 -0.27 -0.04 1.64 1.37 2aobB1 LEU 97 HD13 0.05 0.04 -0.08 -0.04 0.93 0.91 2aobB1 LEU 97 HD23 -0.32 -0.01 -0.09 -0.04 0.89 0.43 2aobB1 SER 98 H 0.19 0.70 0.38 -0.55 8.46 9.19 2aobB1 SER 98 HA 0.01 0.30 0.93 -0.75 4.49 4.98 2aobB1 SER 98 HB2 0.08 -0.01 0.04 -0.04 3.95 4.01 2aobB1 SER 98 HB3 -0.04 0.03 -0.11 -0.04 3.93 3.77 2aobB1 VAL 99 H -0.02 0.45 0.26 -0.55 8.24 8.38 2aobB1 VAL 99 HA 0.16 0.34 0.93 -0.75 4.13 4.81 2aobB1 VAL 99 HB 0.25 -0.08 -0.03 -0.04 2.12 2.21 2aobB1 VAL 99 HG13 0.11 0.07 -0.16 -0.04 0.97 0.95 2aobB1 VAL 99 HG23 0.10 -0.00 -0.37 -0.04 0.95 0.64 2aobB1 LYS 100 H 0.11 0.64 0.22 -0.55 8.42 8.83 2aobB1 LYS 100 HA 0.07 0.14 0.71 -0.75 4.32 4.49 2aobB1 LYS 100 HB2 0.05 0.05 0.09 -0.04 1.87 2.02 2aobB1 LYS 100 HB3 0.10 -0.10 0.24 -0.04 1.79 1.99 2aobB1 LYS 100 HG2 0.05 -0.01 -0.27 -0.04 1.46 1.19 2aobB1 LYS 100 HG3 0.05 -0.06 -0.24 -0.04 1.46 1.17 2aobB1 LYS 100 HD2 0.02 -0.11 -0.25 -0.04 1.69 1.31 2aobB1 LYS 100 HD3 0.02 0.39 -0.03 -0.04 1.68 2.01 2aobB1 LYS 100 HE2 -0.01 0.11 0.00 -0.04 2.99 3.05 2aobB1 LYS 100 HE3 -0.00 0.26 0.00 -0.04 2.99 3.21 2aobB1 PHE 101 H 0.14 0.77 0.20 -0.55 8.34 8.90 2aobB1 PHE 101 HA 0.04 0.04 0.64 -0.75 4.62 4.58 2aobB1 PHE 101 HB2 0.07 0.04 -0.13 -0.04 3.15 3.08 2aobB1 PHE 101 HB3 0.04 -0.05 0.03 -0.04 3.06 3.04 2aobB1 PHE 101 HD2 0.04 0.01 0.00 -0.04 7.28 7.29 2aobB1 PHE 101 HE2 0.02 0.00 -0.03 -0.04 7.38 7.34 2aobB1 PHE 101 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 2aobB1 GLY 102 H -0.34 0.10 0.08 -0.55 8.43 7.73 2aobB1 GLY 102 HA2 -0.24 0.05 0.35 -0.51 4.01 3.67 2aobB1 GLY 102 HA3 -0.30 -0.02 0.54 -0.51 4.01 3.73 2aobB1 ASN 103 H -0.06 0.07 0.22 -0.55 8.53 8.21 2aobB1 ASN 103 HA -0.02 0.27 0.73 -0.75 4.76 4.98 2aobB1 ASN 103 HB2 -0.01 0.01 0.18 -0.04 2.88 3.02 2aobB1 ASN 103 HB3 -0.03 0.01 0.07 -0.04 2.79 2.80 2aobB1 ASN 103 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.97 2aobB1 ASN 103 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 2aobB1 ASP 104 H 0.01 0.39 -0.19 -0.55 8.40 8.06 2aobB1 ASP 104 HA 0.03 0.18 0.83 -0.75 4.63 4.92 2aobB1 VAL 105 H 0.03 0.20 0.13 -0.55 8.24 8.06 2aobB1 VAL 105 HA 0.01 0.25 0.92 -0.75 4.13 4.55 2aobB1 VAL 105 HB 0.01 -0.08 0.06 -0.04 2.12 2.07 2aobB1 VAL 105 HG13 -0.23 -0.00 -0.34 -0.04 0.97 0.35 2aobB1 VAL 105 HG23 0.01 0.03 -0.27 -0.04 0.95 0.68 2aobB1 GLN 106 H -0.02 0.68 0.26 -0.55 8.47 8.85 2aobB1 GLN 106 HA -0.13 0.12 0.84 -0.75 4.36 4.44 2aobB1 GLN 106 HB2 0.12 0.04 0.03 -0.04 2.15 2.30 2aobB1 GLN 106 HB3 -0.31 0.01 -0.06 -0.04 2.02 1.62 2aobB1 GLN 106 HG2 -0.01 0.01 -0.07 -0.04 2.40 2.29 2aobB1 GLN 106 HG3 0.09 -0.01 -0.14 -0.04 2.39 2.29 2aobB1 GLN 106 HE21 -0.11 -0.01 -0.05 -0.04 6.97 6.76 2aobB1 GLN 106 HE22 0.13 -0.00 -0.07 -0.04 7.69 7.70 2aobB1 HIS 107 H -0.22 0.22 0.17 -0.55 8.41 8.04 2aobB1 HIS 107 HA 0.02 0.30 0.86 -0.75 4.63 5.06 2aobB1 HIS 107 HB2 -0.10 -0.02 0.12 -0.04 3.26 3.22 2aobB1 HIS 107 HB3 -0.04 -0.01 -0.04 -0.04 3.20 3.08 2aobB1 HIS 107 HD2 -0.04 0.05 -0.01 -0.04 6.97 6.93 2aobB1 HIS 107 HE1 0.01 0.02 -0.09 -0.04 7.75 7.64 2aobB1 PHE 108 H 0.27 0.83 0.41 -0.55 8.34 9.30 2aobB1 PHE 108 HA -0.09 0.10 0.82 -0.75 4.62 4.69 2aobB1 PHE 108 HB2 -0.07 -0.04 0.13 -0.04 3.15 3.13 2aobB1 PHE 108 HB3 -0.21 0.06 0.08 -0.04 3.06 2.94 2aobB1 PHE 108 HD2 -0.13 0.12 -0.05 -0.04 7.28 7.19 2aobB1 PHE 108 HE2 0.17 0.01 -0.13 -0.04 7.38 7.39 2aobB1 PHE 108 HZ 0.05 -0.00 -0.11 -0.04 7.32 7.21 2aobB1 LYS 109 H -0.07 0.15 0.18 -0.55 8.42 8.13 2aobB1 LYS 109 HA 0.02 0.11 0.90 -0.75 4.32 4.59 2aobB1 LYS 109 HB2 -0.06 -0.04 0.10 -0.04 1.87 1.83 2aobB1 LYS 109 HB3 -0.12 -0.01 0.10 -0.04 1.79 1.72 2aobB1 LYS 109 HG2 -0.07 -0.06 -0.06 -0.04 1.46 1.23 2aobB1 LYS 109 HG3 -0.07 0.20 -0.32 -0.04 1.46 1.23 2aobB1 LYS 109 HD2 0.00 0.06 0.13 -0.04 1.69 1.85 2aobB1 LYS 109 HD3 -0.03 -0.08 0.00 -0.04 1.68 1.53 2aobB1 LYS 109 HE2 -0.04 -0.05 -0.01 -0.04 2.99 2.85 2aobB1 LYS 109 HE3 -0.02 0.14 0.04 -0.04 2.99 3.11 2aobB1 VAL 110 H 0.07 0.64 0.28 -0.55 8.24 8.68 2aobB1 VAL 110 HA -0.07 0.09 0.69 -0.75 4.13 4.08 2aobB1 VAL 110 HB 0.26 -0.03 0.18 -0.04 2.12 2.49 2aobB1 VAL 110 HG13 0.20 0.01 -0.07 -0.04 0.97 1.07 2aobB1 VAL 110 HG23 0.10 -0.02 -0.21 -0.04 0.95 0.77 2aobB1 LEU 111 H -0.39 0.70 0.39 -0.55 8.37 8.53 2aobB1 LEU 111 HA -0.25 0.05 0.58 -0.75 4.35 3.98 2aobB1 LEU 111 HB2 -1.84 0.02 -0.02 -0.04 1.64 -0.24 2aobB1 LEU 111 HB3 -0.78 -0.03 -0.04 -0.04 1.64 0.75 2aobB1 LEU 111 HG -0.38 0.14 -0.05 -0.04 1.64 1.31 2aobB1 LEU 111 HD13 -0.31 -0.03 -0.10 -0.04 0.93 0.45 2aobB1 LEU 111 HD23 -0.16 -0.02 -0.05 -0.04 0.89 0.62 2aobB1 ARG 112 H -0.12 0.16 0.21 -0.55 8.46 8.16 2aobB1 ARG 112 HA -0.03 0.43 1.04 -0.75 4.34 5.02 2aobB1 ARG 112 HB2 -0.04 -0.06 0.02 -0.04 1.90 1.77 2aobB1 ARG 112 HB3 -0.13 0.05 0.05 -0.04 1.80 1.73 2aobB1 ARG 112 HG2 -0.03 -0.08 -0.20 -0.04 1.67 1.32 2aobB1 ARG 112 HG3 -0.04 0.01 -0.01 -0.04 1.67 1.59 2aobB1 ARG 112 HD2 -0.17 0.07 -0.18 -0.04 3.22 2.91 2aobB1 ARG 112 HD3 0.16 -0.03 -0.10 -0.04 3.22 3.21 2aobB1 ASP 113 H 0.10 0.31 0.13 -0.55 8.40 8.39 2aobB1 ASP 113 HA 0.11 0.33 1.08 -0.75 4.63 5.40 2aobB1 ASP 113 HB2 0.01 -0.08 0.19 -0.04 2.71 2.78 2aobB1 ASP 113 HB3 0.09 0.09 -0.06 -0.04 2.70 2.78 2aobB1 GLY 114 H 0.01 0.17 0.15 -0.55 8.43 8.22 2aobB1 GLY 114 HA2 -0.00 0.15 0.35 -0.51 4.01 4.00 2aobB1 GLY 114 HA3 -0.00 0.06 0.33 -0.51 4.01 3.89 2aobB1 ALA 115 H -0.01 -0.04 -0.29 -0.55 8.40 7.51 2aobB1 ALA 115 HA -0.01 0.25 0.79 -0.75 4.34 4.61 2aobB1 ALA 115 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 2aobB1 GLY 116 H -0.04 0.44 -0.26 -0.55 8.43 8.03 2aobB1 GLY 116 HA2 -0.12 0.09 0.29 -0.51 4.01 3.76 2aobB1 GLY 116 HA3 -0.06 0.11 0.60 -0.51 4.01 4.15 2aobB1 LYS 117 H -0.04 -0.15 -0.30 -0.55 8.42 7.38 2aobB1 LYS 117 HA -0.00 0.14 0.43 -0.75 4.32 4.13 2aobB1 LYS 117 HB2 0.02 -0.15 0.04 -0.04 1.87 1.73 2aobB1 LYS 117 HB3 0.09 0.11 0.03 -0.04 1.79 1.98 2aobB1 LYS 117 HG2 0.02 -0.00 -0.00 -0.04 1.46 1.43 2aobB1 LYS 117 HG3 0.06 0.05 0.03 -0.04 1.46 1.56 2aobB1 LYS 117 HD2 0.02 0.09 -0.22 -0.04 1.69 1.54 2aobB1 LYS 117 HD3 -0.00 -0.16 -0.12 -0.04 1.68 1.35 2aobB1 LYS 117 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2aobB1 LYS 117 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2aobB1 TYR 118 H 0.25 0.16 0.20 -0.55 8.29 8.36 2aobB1 TYR 118 HA 0.10 0.40 0.98 -0.75 4.56 5.29 2aobB1 TYR 118 HB2 0.05 -0.05 0.09 -0.04 3.06 3.11 2aobB1 TYR 118 HB3 0.03 -0.00 0.01 -0.04 2.98 2.97 2aobB1 TYR 118 HD2 0.08 -0.03 -0.01 -0.04 7.15 7.16 2aobB1 TYR 118 HE2 0.21 -0.01 -0.01 -0.04 6.85 7.00 2aobB1 PHE 119 H -0.07 0.66 0.30 -0.55 8.34 8.67 2aobB1 PHE 119 HA 0.03 0.08 0.61 -0.75 4.62 4.59 2aobB1 PHE 119 HB2 0.03 -0.02 0.10 -0.04 3.15 3.22 2aobB1 PHE 119 HB3 0.03 0.11 -0.20 -0.04 3.06 2.97 2aobB1 PHE 119 HD2 -0.00 -0.03 -0.54 -0.04 7.28 6.67 2aobB1 PHE 119 HE2 -0.02 -0.03 -0.47 -0.04 7.38 6.82 2aobB1 PHE 119 HZ -0.02 0.02 -0.21 -0.04 7.32 7.07 2aobB1 LEU 120 H 0.09 0.07 0.21 -0.55 8.37 8.20 2aobB1 LEU 120 HA -0.37 0.28 0.96 -0.75 4.35 4.46 2aobB1 LEU 120 HB2 -0.21 -0.02 0.11 -0.04 1.64 1.47 2aobB1 LEU 120 HB3 -0.84 0.01 0.04 -0.04 1.64 0.81 2aobB1 LEU 120 HG -0.14 -0.04 -0.09 -0.04 1.64 1.33 2aobB1 LEU 120 HD13 -0.28 0.01 -0.04 -0.04 0.93 0.57 2aobB1 LEU 120 HD23 -0.16 0.02 -0.10 -0.04 0.89 0.60 2aobB1 TRP 121 H 0.26 0.04 0.19 -0.55 7.97 7.91 2aobB1 TRP 121 HA 0.12 0.21 0.86 -0.75 4.62 5.05 2aobB1 TRP 121 HB2 0.03 -0.02 -0.05 -0.04 3.23 3.15 2aobB1 TRP 121 HB3 -0.01 0.05 -0.10 -0.04 3.23 3.13 2aobB1 TRP 121 HD1 0.00 -0.01 -0.06 -0.04 7.22 7.11 2aobB1 TRP 121 HE1 -0.06 0.03 -0.07 -0.04 10.20 10.06 2aobB1 TRP 121 HE3 0.04 -0.05 0.06 -0.04 7.59 7.60 2aobB1 TRP 121 HZ2 0.29 0.00 -0.03 -0.04 7.44 7.65 2aobB1 TRP 121 HZ3 0.04 -0.01 0.03 -0.04 7.13 7.14 2aobB1 TRP 121 HH2 0.09 -0.01 0.00 -0.04 7.19 7.24 2aobB1 VAL 122 H 0.32 0.22 0.10 -0.55 8.24 8.33 2aobB1 VAL 122 HA -0.00 0.15 0.85 -0.75 4.13 4.37 2aobB1 VAL 122 HB 0.04 0.01 0.16 -0.04 2.12 2.28 2aobB1 VAL 122 HG13 -0.09 -0.00 -0.15 -0.04 0.97 0.69 2aobB1 VAL 122 HG23 0.06 0.01 -0.09 -0.04 0.95 0.90 2aobB1 VAL 123 H -0.05 0.24 -0.06 -0.55 8.24 7.82 2aobB1 VAL 123 HA -0.44 0.14 0.45 -0.75 4.13 3.54 2aobB1 VAL 123 HB -0.08 0.02 0.15 -0.04 2.12 2.17 2aobB1 VAL 123 HG13 -0.46 0.01 -0.06 -0.04 0.97 0.41 2aobB1 VAL 123 HG23 0.03 0.03 -0.12 -0.04 0.95 0.84 2aobB1 LYS 124 H -0.52 0.57 0.25 -0.55 8.42 8.17 2aobB1 LYS 124 HA -0.34 0.14 0.69 -0.75 4.32 4.05 2aobB1 LYS 124 HB2 -0.18 0.01 -0.13 -0.04 1.87 1.52 2aobB1 LYS 124 HB3 -0.12 -0.01 -0.03 -0.04 1.79 1.60 2aobB1 LYS 124 HG2 -0.10 0.10 -0.12 -0.04 1.46 1.30 2aobB1 LYS 124 HG3 -0.16 -0.16 -0.83 -0.04 1.46 0.27 2aobB1 LYS 124 HD2 -0.09 -0.03 -0.16 -0.04 1.69 1.37 2aobB1 LYS 124 HD3 -0.07 0.01 -0.09 -0.04 1.68 1.48 2aobB1 LYS 124 HE2 -0.06 0.03 -0.06 -0.04 2.99 2.86 2aobB1 LYS 124 HE3 -0.09 -0.02 -0.10 -0.04 2.99 2.74 2aobB1 PHE 125 H 0.01 0.26 0.15 -0.55 8.34 8.21 2aobB1 PHE 125 HA -0.05 0.22 0.94 -0.75 4.62 4.98 2aobB1 PHE 125 HB2 -0.02 0.05 -0.03 -0.04 3.15 3.11 2aobB1 PHE 125 HB3 -0.03 -0.13 -0.02 -0.04 3.06 2.84 2aobB1 PHE 125 HD2 -0.05 -0.02 -0.11 -0.04 7.28 7.06 2aobB1 PHE 125 HE2 -0.22 0.06 -0.11 -0.04 7.38 7.07 2aobB1 PHE 125 HZ -1.57 0.04 -0.10 -0.04 7.32 5.65 2aobB1 ASN 126 H 0.12 0.17 0.17 -0.55 8.53 8.45 2aobB1 ASN 126 HA 0.05 0.17 0.51 -0.75 4.76 4.74 2aobB1 ASN 126 HB2 0.04 0.03 0.14 -0.04 2.88 3.04 2aobB1 ASN 126 HB3 0.05 -0.02 0.04 -0.04 2.79 2.82 2aobB1 ASN 126 HD21 0.02 0.02 0.04 -0.04 7.03 7.07 2aobB1 ASN 126 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.69 2aobB1 SER 127 H 0.11 0.10 -0.16 -0.55 8.46 7.96 2aobB1 SER 127 HA 0.03 0.23 0.74 -0.75 4.49 4.75 2aobB1 SER 127 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 2aobB1 SER 127 HB3 0.03 0.16 -0.19 -0.04 3.93 3.89 2aobB1 LEU 128 H 0.02 0.25 0.14 -0.55 8.37 8.23 2aobB1 LEU 128 HA 0.00 0.13 0.56 -0.75 4.35 4.29 2aobB1 LEU 128 HB2 0.01 0.01 0.18 -0.04 1.64 1.79 2aobB1 LEU 128 HB3 -0.01 0.05 -0.05 -0.04 1.64 1.59 2aobB1 LEU 128 HG 0.00 0.02 0.03 -0.04 1.64 1.65 2aobB1 LEU 128 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 2aobB1 LEU 128 HD23 0.00 0.02 0.02 -0.04 0.89 0.90 2aobB1 ASN 129 H -0.01 0.10 -0.13 -0.55 8.53 7.95 2aobB1 ASN 129 HA -0.03 0.10 0.29 -0.75 4.76 4.36 2aobB1 ASN 129 HB2 -0.01 0.02 0.08 -0.04 2.88 2.93 2aobB1 ASN 129 HB3 -0.02 -0.01 -0.01 -0.04 2.79 2.72 2aobB1 ASN 129 HD21 -0.02 0.05 -0.05 -0.04 7.03 6.97 2aobB1 ASN 129 HD22 -0.02 -0.01 -0.13 -0.04 7.74 7.55 2aobB1 GLU 130 H -0.04 0.00 -0.32 -0.55 8.60 7.70 2aobB1 GLU 130 HA -0.10 0.09 0.49 -0.75 4.29 4.03 2aobB1 GLU 130 HB2 0.03 -0.07 0.10 -0.04 2.09 2.11 2aobB1 GLU 130 HB3 0.04 0.06 -0.01 -0.04 1.99 2.05 2aobB1 GLU 130 HG2 0.02 0.08 0.02 -0.04 2.34 2.42 2aobB1 GLU 130 HG3 0.00 -0.06 -0.01 -0.04 2.34 2.24 2aobB1 LEU 131 H -0.23 0.40 -0.14 -0.55 8.37 7.86 2aobB1 LEU 131 HA -1.30 0.05 0.45 -0.75 4.35 2.79 2aobB1 LEU 131 HB2 -0.05 -0.03 0.09 -0.04 1.64 1.61 2aobB1 LEU 131 HB3 -0.07 0.06 0.20 -0.04 1.64 1.78 2aobB1 LEU 131 HG 0.18 0.01 0.01 -0.04 1.64 1.80 2aobB1 LEU 131 HD13 0.12 -0.01 -0.00 -0.04 0.93 1.01 2aobB1 LEU 131 HD23 0.08 0.00 -0.26 -0.04 0.89 0.67 2aobB1 VAL 132 H -0.09 0.54 -0.04 -0.55 8.24 8.10 2aobB1 VAL 132 HA 0.03 0.06 0.46 -0.75 4.13 3.93 2aobB1 VAL 132 HB 0.00 -0.02 0.05 -0.04 2.12 2.11 2aobB1 VAL 132 HG13 -0.02 0.01 0.01 -0.04 0.97 0.93 2aobB1 VAL 132 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.74 2aobB1 ASP 133 H -0.10 0.54 -0.16 -0.55 8.40 8.14 2aobB1 ASP 133 HA -0.04 0.01 0.27 -0.75 4.63 4.12 2aobB1 ASP 133 HB2 -0.07 0.02 0.16 -0.04 2.71 2.78 2aobB1 ASP 133 HB3 -0.04 -0.01 -0.02 -0.04 2.70 2.59 2aobB1 TYR 134 H -0.16 0.56 -0.15 -0.55 8.29 7.99 2aobB1 TYR 134 HA -0.15 -0.01 0.45 -0.75 4.56 4.10 2aobB1 TYR 134 HB2 -0.37 -0.03 0.10 -0.04 3.06 2.71 2aobB1 TYR 134 HB3 -0.67 0.13 0.16 -0.04 2.98 2.55 2aobB1 TYR 134 HD2 -0.59 0.02 -0.07 -0.04 7.15 6.47 2aobB1 TYR 134 HE2 -0.10 0.02 -0.07 -0.04 6.85 6.66 2aobB1 HIS 135 H -0.02 0.50 -0.18 -0.55 8.41 8.17 2aobB1 HIS 135 HA -0.10 0.25 0.43 -0.75 4.63 4.46 2aobB1 HIS 135 HB2 -0.00 0.03 0.14 -0.04 3.26 3.39 2aobB1 HIS 135 HB3 -0.01 -0.12 0.18 -0.04 3.20 3.20 2aobB1 HIS 135 HD2 0.06 -0.00 -0.01 -0.04 6.97 6.97 2aobB1 HIS 135 HE1 0.25 0.06 -0.07 -0.04 7.75 7.95 2aobB1 ARG 136 H -0.02 0.40 -0.44 -0.55 8.46 7.84 2aobB1 ARG 136 HA 0.07 0.09 0.72 -0.75 4.34 4.46 2aobB1 ARG 136 HB2 -0.04 0.17 0.10 -0.04 1.90 2.09 2aobB1 ARG 136 HB3 -0.02 -0.05 0.07 -0.04 1.80 1.76 2aobB1 ARG 136 HG2 0.01 0.00 -0.05 -0.04 1.67 1.59 2aobB1 ARG 136 HG3 -0.01 0.15 -0.03 -0.04 1.67 1.74 2aobB1 ARG 136 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 2aobB1 ARG 136 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.14 2aobB1 SER 137 H -0.10 0.41 -0.11 -0.55 8.46 8.12 2aobB1 SER 137 HA -0.16 0.16 0.87 -0.75 4.49 4.61 2aobB1 SER 137 HB2 -0.20 0.12 0.07 -0.04 3.95 3.89 2aobB1 SER 137 HB3 -0.16 -0.06 -0.01 -0.04 3.93 3.66 2aobB1 THR 138 H -0.10 0.27 0.13 -0.55 8.28 8.03 2aobB1 THR 138 HA 0.20 0.08 0.72 -0.75 4.39 4.63 2aobB1 THR 138 HB -0.93 0.01 -0.02 -0.04 4.32 3.33 2aobB1 THR 138 HG23 0.05 0.02 -0.05 -0.04 1.22 1.20 2aobB1 SER 139 H -0.01 0.10 0.09 -0.55 8.46 8.08 2aobB1 SER 139 HA -0.57 0.20 0.15 -0.75 4.49 3.52 2aobB1 SER 139 HB2 -0.39 -0.04 0.18 -0.04 3.95 3.66 2aobB1 SER 139 HB3 -0.10 0.12 0.15 -0.04 3.93 4.06 2aobB1 VAL 140 H -0.18 0.53 0.37 -0.55 8.24 8.40 2aobB1 VAL 140 HA -0.47 0.12 0.68 -0.75 4.13 3.71 2aobB1 VAL 140 HB -0.24 -0.06 0.14 -0.04 2.12 1.92 2aobB1 VAL 140 HG13 -0.30 0.03 0.10 -0.04 0.97 0.75 2aobB1 VAL 140 HG23 -0.13 0.04 -0.00 -0.04 0.95 0.81 2aobB1 SER 141 H -0.12 0.12 -0.21 -0.55 8.46 7.70 2aobB1 SER 141 HA -0.06 0.17 0.77 -0.75 4.49 4.62 2aobB1 SER 141 HB2 -0.08 0.02 -0.07 -0.04 3.95 3.78 2aobB1 SER 141 HB3 -0.09 0.23 0.02 -0.04 3.93 4.05 2aobB1 ARG 142 H -0.02 0.11 0.17 -0.55 8.46 8.17 2aobB1 ARG 142 HA 0.01 0.15 0.47 -0.75 4.34 4.21 2aobB1 ARG 142 HB2 -0.00 -0.10 0.14 -0.04 1.90 1.89 2aobB1 ARG 142 HB3 0.01 0.04 -0.08 -0.04 1.80 1.73 2aobB1 ARG 142 HG2 0.02 0.05 0.04 -0.04 1.67 1.73 2aobB1 ARG 142 HG3 0.00 -0.00 0.08 -0.04 1.67 1.71 2aobB1 ARG 142 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 2aobB1 ARG 142 HD3 0.01 0.02 0.01 -0.04 3.22 3.21 2aobB1 ASN 143 H -0.02 -0.05 -0.01 -0.55 8.53 7.91 2aobB1 ASN 143 HA -0.01 0.28 1.00 -0.75 4.76 5.28 2aobB1 ASN 143 HB2 -0.02 -0.06 0.07 -0.04 2.88 2.84 2aobB1 ASN 143 HB3 -0.01 0.03 0.00 -0.04 2.79 2.77 2aobB1 ASN 143 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.99 2aobB1 ASN 143 HD22 -0.01 -0.00 -0.00 -0.04 7.74 7.69 2aobB1 GLN 144 H -0.04 -0.02 -0.09 -0.55 8.47 7.76 2aobB1 GLN 144 HA -0.03 0.23 0.75 -0.75 4.36 4.55 2aobB1 GLN 144 HB2 -0.06 -0.02 -0.14 -0.04 2.15 1.89 2aobB1 GLN 144 HB3 -0.04 0.04 0.01 -0.04 2.02 1.99 2aobB1 GLN 144 HG2 -0.02 0.09 -0.26 -0.04 2.40 2.17 2aobB1 GLN 144 HG3 -0.03 -0.15 -0.07 -0.04 2.39 2.09 2aobB1 GLN 144 HE21 -0.03 0.03 -0.04 -0.04 6.97 6.90 2aobB1 GLN 144 HE22 -0.03 -0.07 -0.04 -0.04 7.69 7.50 2aobB1 GLN 145 H -0.06 0.21 0.05 -0.55 8.47 8.12 2aobB1 GLN 145 HA -0.28 0.15 0.79 -0.75 4.36 4.27 2aobB1 GLN 145 HB2 0.04 -0.01 0.19 -0.04 2.15 2.33 2aobB1 GLN 145 HB3 0.07 0.03 0.03 -0.04 2.02 2.11 2aobB1 GLN 145 HG2 -0.00 -0.02 -0.13 -0.04 2.40 2.20 2aobB1 GLN 145 HG3 0.07 0.02 -0.01 -0.04 2.39 2.43 2aobB1 GLN 145 HE21 0.01 0.02 -0.08 -0.04 6.97 6.87 2aobB1 GLN 145 HE22 -0.00 0.02 -0.21 -0.04 7.69 7.46 2aobB1 ILE 146 H -0.48 0.20 0.07 -0.55 8.25 7.49 2aobB1 ILE 146 HA -0.16 0.22 0.88 -0.75 4.18 4.37 2aobB1 ILE 146 HB -0.17 -0.11 0.07 -0.04 1.89 1.65 2aobB1 ILE 146 HG12 -0.07 0.12 -0.17 -0.04 1.49 1.32 2aobB1 ILE 146 HG13 -0.12 -0.14 -0.50 -0.04 1.21 0.41 2aobB1 ILE 146 HG23 -0.07 0.02 -0.19 -0.04 0.93 0.66 2aobB1 ILE 146 HD13 -0.06 0.00 -0.10 -0.04 0.88 0.68 2aobB1 PHE 147 H 0.07 0.20 0.05 -0.55 8.34 8.11 2aobB1 PHE 147 HA 0.00 0.28 0.84 -0.75 4.62 4.98 2aobB1 PHE 147 HB2 -0.02 -0.05 -0.02 -0.04 3.15 3.02 2aobB1 PHE 147 HB3 -0.03 0.31 -0.14 -0.04 3.06 3.15 2aobB1 PHE 147 HD2 -0.04 0.03 -0.45 -0.04 7.28 6.77 2aobB1 PHE 147 HE2 -0.04 0.02 -0.22 -0.04 7.38 7.09 2aobB1 PHE 147 HZ -0.03 -0.00 -0.08 -0.04 7.32 7.17 2aobB1 LEU 148 H 0.11 0.56 0.18 -0.55 8.37 8.67 2aobB1 LEU 148 HA 0.03 -0.01 0.36 -0.75 4.35 3.98 2aobB1 LEU 148 HB2 0.05 0.05 -0.11 -0.04 1.64 1.59 2aobB1 LEU 148 HB3 0.02 -0.06 -0.06 -0.04 1.64 1.51 2aobB1 LEU 148 HG 0.05 0.13 0.01 -0.04 1.64 1.80 2aobB1 LEU 148 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 2aobB1 LEU 148 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.73 2aobB1 ARG 149 H 0.02 0.23 0.17 -0.55 8.46 8.33 2aobB1 ARG 149 HA 0.01 0.12 0.80 -0.75 4.34 4.52 2aobB1 ARG 149 HB2 0.02 -0.05 0.04 -0.04 1.90 1.86 2aobB1 ARG 149 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 2aobB1 ARG 149 HG2 0.05 0.18 -0.34 -0.04 1.67 1.52 2aobB1 ARG 149 HG3 0.03 -0.05 -0.05 -0.04 1.67 1.56 2aobB1 ARG 149 HD2 0.01 -0.07 0.01 -0.04 3.22 3.13 2aobB1 ARG 149 HD3 0.02 0.16 0.02 -0.04 3.22 3.38 2aobB1 ASP 150 H 0.00 0.12 0.11 -0.55 8.40 8.08 2aobB1 ASP 150 HA -0.00 -0.01 0.39 -0.75 4.63 4.25 2aobB1 ASP 150 HB2 -0.00 0.01 0.07 -0.04 2.71 2.75 2aobB1 ASP 150 HB3 -0.00 0.07 0.02 -0.04 2.70 2.75 2aobB1 ILE 151 H -0.00 0.05 0.10 -0.55 8.25 7.85 2aobB1 ILE 151 HA -0.00 0.14 0.32 -0.75 4.18 3.89 2aobB1 ILE 151 HB -0.00 -0.03 0.09 -0.04 1.89 1.91 2aobB1 ILE 151 HG12 -0.00 0.04 0.04 -0.04 1.49 1.53 2aobB1 ILE 151 HG13 -0.00 -0.00 0.08 -0.04 1.21 1.25 2aobB1 ILE 151 HG23 -0.00 0.01 0.04 -0.04 0.93 0.93 2aobB1 ILE 151 HD13 -0.00 -0.00 0.03 -0.04 0.88 0.86