============================================================================= 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. PHE 10 1.000 9.160 69.170 14.346 -99.200 -91.000 TYR 26 0.840 9.272 81.776 35.386 -99.200 -91.000 TRP 30 1.040 16.157 78.017 25.932 -99.200 -91.000 TRP6 30 1.020 16.123 79.616 24.195 -99.200 -91.000 TYR 52 0.840 3.979 87.177 11.348 -99.200 -91.000 PHE 68 1.000 0.003 66.593 24.173 -99.200 -91.000 HIS 70 0.900 -7.801 74.907 33.296 -99.200 -91.000 TYR 73 0.840 -7.700 72.248 21.042 -99.200 -91.000 TYR 75 0.840 -3.154 72.106 14.898 -99.200 -91.000 TRP 86 1.040 10.283 87.339 16.731 -99.200 -91.000 TRP6 86 1.020 12.605 87.008 16.480 -99.200 -91.000 TRP 98 1.040 16.608 76.641 13.930 -99.200 -91.000 TRP6 98 1.020 14.462 75.769 13.430 -99.200 -91.000 PHE 99 1.000 17.177 74.658 22.592 -99.200 -91.000 HIS 111 0.900 12.864 75.497 36.130 -99.200 -91.000 HIS 115 0.900 5.424 74.349 26.732 -99.200 -91.000 TYR 118 0.840 2.834 70.397 24.644 -99.200 -91.000 HIS 125 0.900 1.677 60.117 18.011 -99.200 -91.000 HIS 126 0.900 9.471 62.169 14.889 -99.200 -91.000 HIS 127 0.900 10.205 52.922 17.758 -99.200 -91.000 HIS 128 0.900 4.670 52.772 17.287 -99.200 -91.000 HIS 129 0.900 8.549 54.545 10.436 -99.200 -91.000 HIS 130 0.900 1.519 56.611 14.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mcfA1 MET 16 HA 0.14 -0.08 0.17 -0.75 4.52 4.00 3mcfA1 MET 16 HB2 0.08 -0.05 -0.05 -0.04 2.15 2.10 3mcfA1 MET 16 HB3 0.11 0.05 -0.20 -0.04 2.03 1.96 3mcfA1 MET 16 HG2 0.07 -0.03 -0.01 -0.04 2.63 2.63 3mcfA1 MET 16 HG3 0.06 -0.01 -0.06 -0.04 2.56 2.51 3mcfA1 MET 16 HE3 0.10 0.03 -0.23 -0.04 2.10 1.96 3mcfA1 LYS 17 H 0.04 0.10 0.07 -0.55 8.42 8.08 3mcfA1 LYS 17 HA 0.03 0.10 0.83 -0.75 4.32 4.53 3mcfA1 LYS 17 HB2 -0.11 -0.01 0.11 -0.04 1.87 1.82 3mcfA1 LYS 17 HB3 -0.07 0.01 0.17 -0.04 1.79 1.86 3mcfA1 LYS 18 H 0.08 0.15 0.20 -0.55 8.42 8.30 3mcfA1 LYS 18 HA 0.16 0.28 0.78 -0.75 4.32 4.78 3mcfA1 LYS 18 HB2 0.12 -0.02 0.15 -0.04 1.87 2.08 3mcfA1 LYS 18 HB3 0.30 -0.01 0.05 -0.04 1.79 2.09 3mcfA1 LYS 18 HG2 0.25 0.01 -0.07 -0.04 1.46 1.62 3mcfA1 LYS 18 HG3 0.13 0.13 -0.11 -0.04 1.46 1.57 3mcfA1 LYS 18 HD2 0.09 -0.03 0.03 -0.04 1.69 1.74 3mcfA1 LYS 18 HD3 0.17 -0.04 -0.00 -0.04 1.68 1.77 3mcfA1 LYS 18 HE2 0.22 -0.02 -0.03 -0.04 2.99 3.12 3mcfA1 LYS 18 HE3 0.11 0.09 -0.01 -0.04 2.99 3.14 3mcfA1 ARG 19 H 0.18 0.77 0.52 -0.55 8.46 9.38 3mcfA1 ARG 19 HA 0.12 0.10 1.06 -0.75 4.34 4.87 3mcfA1 ARG 19 HB2 0.11 -0.03 -0.07 -0.04 1.90 1.87 3mcfA1 ARG 19 HB3 0.11 0.06 -0.00 -0.04 1.80 1.92 3mcfA1 ARG 19 HG2 0.09 -0.06 -0.19 -0.04 1.67 1.47 3mcfA1 ARG 19 HG3 0.10 0.03 -0.46 -0.04 1.67 1.30 3mcfA1 ARG 19 HD2 0.09 -0.02 -0.13 -0.04 3.22 3.11 3mcfA1 ARG 19 HD3 0.12 0.07 -0.15 -0.04 3.22 3.21 3mcfA1 ALA 20 H 0.10 0.53 0.33 -0.55 8.40 8.82 3mcfA1 ALA 20 HA 0.19 0.22 1.05 -0.75 4.34 5.05 3mcfA1 ALA 20 HB3 0.11 -0.02 0.06 -0.04 1.41 1.52 3mcfA1 ALA 21 H 0.05 0.67 0.38 -0.55 8.40 8.95 3mcfA1 ALA 21 HA -0.00 0.18 0.69 -0.75 4.34 4.46 3mcfA1 ALA 21 HB3 -0.16 0.00 -0.09 -0.04 1.41 1.12 3mcfA1 CYS 22 H -0.05 0.63 0.16 -0.55 8.50 8.70 3mcfA1 CYS 22 HA -0.00 0.26 1.03 -0.75 4.58 5.11 3mcfA1 CYS 22 HB2 0.02 -0.06 -0.37 -0.04 2.97 2.52 3mcfA1 CYS 22 HB3 -0.02 0.00 -0.07 -0.04 2.97 2.84 3mcfA1 LEU 23 H -0.07 0.69 0.29 -0.55 8.37 8.74 3mcfA1 LEU 23 HA -0.22 0.11 0.80 -0.75 4.35 4.29 3mcfA1 LEU 23 HB2 -0.14 -0.04 0.24 -0.04 1.64 1.66 3mcfA1 LEU 23 HB3 -0.48 -0.02 0.01 -0.04 1.64 1.11 3mcfA1 LEU 23 HG -0.09 0.05 -0.05 -0.04 1.64 1.51 3mcfA1 LEU 23 HD13 0.07 -0.00 -0.12 -0.04 0.93 0.84 3mcfA1 LEU 23 HD23 -0.04 0.01 -0.13 -0.04 0.89 0.68 3mcfA1 CYS 24 H -0.23 0.29 0.19 -0.55 8.50 8.20 3mcfA1 CYS 24 HA -0.09 0.21 0.81 -0.75 4.58 4.75 3mcfA1 CYS 24 HB2 -0.14 -0.02 0.18 -0.04 2.97 2.95 3mcfA1 CYS 24 HB3 -0.01 0.01 -0.08 -0.04 2.97 2.84 3mcfA1 PHE 25 H 0.16 0.78 0.45 -0.55 8.34 9.18 3mcfA1 PHE 25 HA 0.31 0.37 1.11 -0.75 4.62 5.66 3mcfA1 PHE 25 HB2 0.09 0.06 0.15 -0.04 3.15 3.41 3mcfA1 PHE 25 HB3 0.07 -0.20 0.19 -0.04 3.06 3.09 3mcfA1 PHE 25 HD2 0.12 0.03 -0.16 -0.04 7.28 7.23 3mcfA1 PHE 25 HE2 0.10 -0.01 -0.12 -0.04 7.38 7.31 3mcfA1 PHE 25 HZ 0.06 0.02 -0.07 -0.04 7.32 7.29 3mcfA1 ARG 26 H 0.02 0.32 0.31 -0.55 8.46 8.55 3mcfA1 ARG 26 HA -0.22 0.15 0.47 -0.75 4.34 3.99 3mcfA1 ARG 26 HB2 -1.55 0.01 0.09 -0.04 1.90 0.41 3mcfA1 ARG 26 HB3 -0.50 -0.09 0.04 -0.04 1.80 1.21 3mcfA1 ARG 26 HG2 -0.44 0.07 0.12 -0.04 1.67 1.38 3mcfA1 ARG 26 HG3 -1.50 0.02 0.00 -0.04 1.67 0.15 3mcfA1 ARG 26 HD2 -0.41 -0.05 -0.05 -0.04 3.22 2.67 3mcfA1 ARG 26 HD3 -0.40 0.04 -0.01 -0.04 3.22 2.80 3mcfA1 SER 27 H 0.03 0.06 -0.01 -0.55 8.46 8.00 3mcfA1 SER 27 HA -0.00 0.28 0.52 -0.75 4.49 4.54 3mcfA1 SER 27 HB2 -0.05 0.01 0.20 -0.04 3.95 4.07 3mcfA1 SER 27 HB3 -0.09 0.19 -0.18 -0.04 3.93 3.80 3mcfA1 GLU 28 H -0.02 0.24 0.14 -0.55 8.60 8.41 3mcfA1 GLU 28 HA -0.02 0.14 0.48 -0.75 4.29 4.14 3mcfA1 GLU 28 HB2 -0.03 -0.00 0.09 -0.04 2.09 2.10 3mcfA1 GLU 28 HB3 -0.03 0.08 0.08 -0.04 1.99 2.08 3mcfA1 GLU 28 HG2 0.00 0.06 0.03 -0.04 2.34 2.39 3mcfA1 GLU 28 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 3mcfA1 ARG 29 H -0.07 -0.01 -0.33 -0.55 8.46 7.50 3mcfA1 ARG 29 HA -0.12 0.19 0.46 -0.75 4.34 4.12 3mcfA1 ARG 29 HB2 -0.08 -0.17 -0.02 -0.04 1.90 1.59 3mcfA1 ARG 29 HB3 -0.09 0.05 0.00 -0.04 1.80 1.73 3mcfA1 ARG 29 HG2 -0.07 0.10 0.01 -0.04 1.67 1.67 3mcfA1 ARG 29 HG3 -0.06 -0.06 0.01 -0.04 1.67 1.52 3mcfA1 ARG 29 HD2 -0.07 -0.06 -0.02 -0.04 3.22 3.02 3mcfA1 ARG 29 HD3 -0.06 0.04 -0.01 -0.04 3.22 3.15 3mcfA1 GLU 30 H -0.17 0.26 -0.38 -0.55 8.60 7.76 3mcfA1 GLU 30 HA -0.72 -0.00 0.27 -0.75 4.29 3.08 3mcfA1 GLU 30 HB2 -0.35 0.21 -0.05 -0.04 2.09 1.85 3mcfA1 GLU 30 HB3 -0.93 -0.03 0.13 -0.04 1.99 1.12 3mcfA1 GLU 30 HG2 -0.80 -0.03 -0.01 -0.04 2.34 1.45 3mcfA1 GLU 30 HG3 -0.28 0.15 -0.28 -0.04 2.34 1.89 3mcfA1 ASP 31 H -0.05 -0.06 -0.21 -0.55 8.40 7.53 3mcfA1 ASP 31 HA 0.06 0.00 0.75 -0.75 4.63 4.68 3mcfA1 ASP 31 HB2 -0.03 0.00 -0.03 -0.04 2.71 2.61 3mcfA1 ASP 31 HB3 0.01 -0.04 0.02 -0.04 2.70 2.65 3mcfA1 GLU 32 H 0.14 0.03 0.05 -0.55 8.60 8.27 3mcfA1 GLU 32 HA 0.19 0.31 1.02 -0.75 4.29 5.06 3mcfA1 GLU 32 HB2 -0.15 -0.13 0.07 -0.04 2.09 1.85 3mcfA1 GLU 32 HB3 -0.01 0.08 -0.11 -0.04 1.99 1.91 3mcfA1 GLU 32 HG2 0.05 0.03 -0.21 -0.04 2.34 2.17 3mcfA1 GLU 32 HG3 -0.04 -0.06 -0.25 -0.04 2.34 1.95 3mcfA1 VAL 33 H 0.33 0.79 0.29 -0.55 8.24 9.10 3mcfA1 VAL 33 HA 0.27 0.36 1.01 -0.75 4.13 5.02 3mcfA1 VAL 33 HB 0.18 -0.06 -0.18 -0.04 2.12 2.02 3mcfA1 VAL 33 HG13 0.11 0.02 -0.13 -0.04 0.97 0.93 3mcfA1 VAL 33 HG23 -0.21 0.04 -0.08 -0.04 0.95 0.66 3mcfA1 LEU 34 H -0.03 0.49 0.32 -0.55 8.37 8.59 3mcfA1 LEU 34 HA -0.34 0.17 0.76 -0.75 4.35 4.19 3mcfA1 LEU 34 HB2 -1.21 -0.04 0.01 -0.04 1.64 0.35 3mcfA1 LEU 34 HB3 -0.39 -0.05 0.17 -0.04 1.64 1.33 3mcfA1 LEU 34 HG -0.45 0.15 -0.14 -0.04 1.64 1.16 3mcfA1 LEU 34 HD13 -1.50 -0.01 -0.27 -0.04 0.93 -0.89 3mcfA1 LEU 34 HD23 -0.51 0.00 -0.10 -0.04 0.89 0.24 3mcfA1 LEU 35 H -0.03 0.57 0.37 -0.55 8.37 8.74 3mcfA1 LEU 35 HA 0.02 0.21 0.99 -0.75 4.35 4.81 3mcfA1 LEU 35 HB2 -0.15 -0.02 0.02 -0.04 1.64 1.45 3mcfA1 LEU 35 HB3 0.15 0.06 0.07 -0.04 1.64 1.87 3mcfA1 LEU 35 HG -0.18 -0.02 -0.16 -0.04 1.64 1.24 3mcfA1 LEU 35 HD13 -0.74 -0.02 -0.17 -0.04 0.93 -0.04 3mcfA1 LEU 35 HD23 -0.05 0.01 -0.31 -0.04 0.89 0.51 3mcfA1 VAL 36 H 0.23 0.58 0.33 -0.55 8.24 8.82 3mcfA1 VAL 36 HA 0.40 0.29 1.05 -0.75 4.13 5.12 3mcfA1 VAL 36 HB 0.17 0.12 0.10 -0.04 2.12 2.47 3mcfA1 VAL 36 HG13 0.03 -0.04 -0.25 -0.04 0.97 0.67 3mcfA1 VAL 36 HG23 0.11 -0.01 -0.20 -0.04 0.95 0.81 3mcfA1 SER 37 H 0.12 0.41 0.26 -0.55 8.46 8.71 3mcfA1 SER 37 HA -0.32 0.28 0.71 -0.75 4.49 4.42 3mcfA1 SER 37 HB2 -0.29 0.17 0.09 -0.04 3.95 3.87 3mcfA1 SER 37 HB3 -0.55 -0.04 0.09 -0.04 3.93 3.39 3mcfA1 SER 38 H -0.12 0.52 0.15 -0.55 8.46 8.46 3mcfA1 SER 38 HA 0.02 0.04 0.49 -0.75 4.49 4.28 3mcfA1 SER 38 HB2 0.05 0.05 -0.04 -0.04 3.95 3.97 3mcfA1 SER 38 HB3 0.02 0.32 0.09 -0.04 3.93 4.32 3mcfA1 SER 39 H -0.02 0.11 0.12 -0.55 8.46 8.12 3mcfA1 SER 39 HA -0.06 0.21 0.42 -0.75 4.49 4.31 3mcfA1 SER 39 HB2 -0.04 0.04 0.05 -0.04 3.95 3.95 3mcfA1 SER 39 HB3 -0.02 0.02 0.07 -0.04 3.93 3.97 3mcfA1 ARG 40 H -0.12 -0.04 -0.09 -0.55 8.46 7.66 3mcfA1 ARG 40 HA -0.25 0.19 0.65 -0.75 4.34 4.17 3mcfA1 ARG 40 HB2 -0.39 -0.06 0.05 -0.04 1.90 1.46 3mcfA1 ARG 40 HB3 -0.86 0.04 -0.03 -0.04 1.80 0.91 3mcfA1 ARG 40 HG2 -0.20 0.05 0.01 -0.04 1.67 1.49 3mcfA1 ARG 40 HG3 -0.14 -0.06 -0.03 -0.04 1.67 1.40 3mcfA1 ARG 40 HD2 -0.09 0.01 -0.01 -0.04 3.22 3.09 3mcfA1 ARG 40 HD3 -0.09 -0.01 -0.00 -0.04 3.22 3.08 3mcfA1 TYR 41 H -0.08 -0.03 -0.32 -0.55 8.29 7.30 3mcfA1 TYR 41 HA -0.10 0.26 0.85 -0.75 4.56 4.82 3mcfA1 TYR 41 HB2 -0.13 -0.06 0.17 -0.04 3.06 3.00 3mcfA1 TYR 41 HB3 -0.15 0.01 0.07 -0.04 2.98 2.86 3mcfA1 TYR 41 HD2 -0.10 -0.01 -0.03 -0.04 7.15 6.97 3mcfA1 TYR 41 HE2 -0.07 0.01 -0.04 -0.04 6.85 6.72 3mcfA1 PRO 42 HA -0.12 0.32 0.16 -0.51 4.44 4.29 3mcfA1 PRO 42 HB2 -0.09 -0.02 -0.03 -0.04 2.28 2.09 3mcfA1 PRO 42 HB3 -0.09 0.11 0.08 -0.04 2.02 2.08 3mcfA1 PRO 42 HG2 -0.07 0.00 0.01 -0.04 2.03 1.93 3mcfA1 PRO 42 HG3 -0.09 0.17 -0.08 -0.04 2.03 1.99 3mcfA1 PRO 42 HD2 -0.05 0.03 0.07 -0.04 3.68 3.69 3mcfA1 PRO 42 HD3 -0.10 0.36 -0.17 -0.04 3.65 3.70 3mcfA1 ASP 43 H -0.09 0.03 -0.45 -0.55 8.40 7.34 3mcfA1 ASP 43 HA -0.26 0.24 0.95 -0.75 4.63 4.80 3mcfA1 ASP 43 HB2 -0.08 -0.01 -0.02 -0.04 2.71 2.57 3mcfA1 ASP 43 HB3 -0.08 -0.03 -0.00 -0.04 2.70 2.55 3mcfA1 ARG 44 H -0.19 0.57 0.07 -0.55 8.46 8.36 3mcfA1 ARG 44 HA -0.18 0.16 0.90 -0.75 4.34 4.46 3mcfA1 ARG 44 HB2 -0.06 0.05 0.12 -0.04 1.90 1.97 3mcfA1 ARG 44 HB3 -0.06 0.04 0.07 -0.04 1.80 1.81 3mcfA1 ARG 44 HG2 -0.13 0.04 -0.02 -0.04 1.67 1.52 3mcfA1 ARG 44 HG3 -0.14 -0.09 -0.08 -0.04 1.67 1.31 3mcfA1 ARG 44 HD2 -0.39 -0.03 0.01 -0.04 3.22 2.77 3mcfA1 ARG 44 HD3 -0.36 -0.00 0.01 -0.04 3.22 2.82 3mcfA1 TRP 45 H 0.11 0.17 0.15 -0.55 7.97 7.85 3mcfA1 TRP 45 HA 0.02 0.31 0.81 -0.75 4.62 5.00 3mcfA1 TRP 45 HB2 -0.14 -0.03 -0.04 -0.04 3.23 2.98 3mcfA1 TRP 45 HB3 -0.14 -0.00 -0.09 -0.04 3.23 2.95 3mcfA1 TRP 45 HD1 0.04 -0.01 -0.04 -0.04 7.22 7.17 3mcfA1 TRP 45 HE1 0.21 -0.00 -0.10 -0.04 10.20 10.27 3mcfA1 TRP 45 HE3 0.08 0.05 -0.58 -0.04 7.59 7.11 3mcfA1 TRP 45 HZ2 0.13 -0.01 -0.13 -0.04 7.44 7.38 3mcfA1 TRP 45 HZ3 0.10 0.04 -0.53 -0.04 7.13 6.70 3mcfA1 TRP 45 HH2 0.09 0.02 -0.29 -0.04 7.19 6.97 3mcfA1 ILE 46 H 0.28 0.77 0.31 -0.55 8.25 9.06 3mcfA1 ILE 46 HA 0.17 0.10 0.69 -0.75 4.18 4.39 3mcfA1 ILE 46 HB 0.23 0.00 0.04 -0.04 1.89 2.13 3mcfA1 ILE 46 HG12 0.12 0.12 -0.36 -0.04 1.49 1.33 3mcfA1 ILE 46 HG13 0.16 -0.06 -0.57 -0.04 1.21 0.70 3mcfA1 ILE 46 HG23 0.00 -0.02 -0.26 -0.04 0.93 0.61 3mcfA1 ILE 46 HD13 0.11 -0.01 -0.15 -0.04 0.88 0.80 3mcfA1 VAL 47 H 0.67 0.09 0.10 -0.55 8.24 8.55 3mcfA1 VAL 47 HA 0.02 0.18 0.80 -0.75 4.13 4.39 3mcfA1 VAL 47 HB -0.51 -0.07 0.09 -0.04 2.12 1.60 3mcfA1 VAL 47 HG13 -0.08 0.07 -0.17 -0.04 0.97 0.74 3mcfA1 VAL 47 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.83 3mcfA1 PRO 48 HA 0.07 0.08 0.39 -0.51 4.44 4.47 3mcfA1 PRO 48 HB2 -0.00 -0.03 -0.12 -0.04 2.28 2.08 3mcfA1 PRO 48 HB3 0.01 0.04 0.01 -0.04 2.02 2.04 3mcfA1 PRO 48 HG2 -0.05 0.07 0.14 -0.04 2.03 2.15 3mcfA1 PRO 48 HG3 -0.07 0.04 0.05 -0.04 2.03 2.01 3mcfA1 PRO 48 HD2 -0.05 0.11 0.36 -0.04 3.68 4.07 3mcfA1 PRO 48 HD3 -0.00 0.16 0.33 -0.04 3.65 4.10 3mcfA1 GLY 49 H 0.06 0.35 0.25 -0.55 8.43 8.54 3mcfA1 GLY 49 HA2 0.04 -0.05 0.28 -0.51 4.01 3.76 3mcfA1 GLY 49 HA3 0.04 0.18 0.57 -0.51 4.01 4.29 3mcfA1 GLY 50 H 0.07 0.61 0.36 -0.55 8.43 8.92 3mcfA1 GLY 50 HA2 0.07 0.05 0.43 -0.51 4.01 4.05 3mcfA1 GLY 50 HA3 0.05 0.06 0.42 -0.51 4.01 4.03 3mcfA1 GLY 51 H 0.05 0.11 0.17 -0.55 8.43 8.22 3mcfA1 GLY 51 HA2 0.07 0.19 0.73 -0.51 4.01 4.49 3mcfA1 GLY 51 HA3 0.04 0.03 0.35 -0.51 4.01 3.93 3mcfA1 MET 52 H 0.07 0.65 0.34 -0.55 8.47 8.98 3mcfA1 MET 52 HA 0.03 0.04 0.78 -0.75 4.52 4.62 3mcfA1 MET 52 HB2 0.07 0.06 0.01 -0.04 2.15 2.24 3mcfA1 MET 52 HB3 0.02 0.05 -0.06 -0.04 2.03 2.00 3mcfA1 MET 52 HG2 0.03 -0.07 -0.15 -0.04 2.63 2.39 3mcfA1 MET 52 HG3 0.08 -0.04 -0.22 -0.04 2.56 2.33 3mcfA1 MET 52 HE3 -0.12 -0.01 -0.17 -0.04 2.10 1.76 3mcfA1 GLU 53 H 0.01 0.04 0.11 -0.55 8.60 8.22 3mcfA1 GLU 53 HA 0.01 0.12 0.48 -0.75 4.29 4.14 3mcfA1 GLU 53 HB2 0.00 -0.06 0.02 -0.04 2.09 2.01 3mcfA1 GLU 53 HB3 0.01 0.08 0.13 -0.04 1.99 2.16 3mcfA1 GLU 53 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 3mcfA1 GLU 53 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 3mcfA1 PRO 54 HA 0.01 0.06 0.50 -0.51 4.44 4.50 3mcfA1 PRO 54 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 3mcfA1 PRO 54 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 3mcfA1 PRO 54 HG2 0.00 0.03 0.09 -0.04 2.03 2.12 3mcfA1 PRO 54 HG3 0.01 0.07 0.10 -0.04 2.03 2.18 3mcfA1 PRO 54 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 3mcfA1 PRO 54 HD3 0.01 0.14 0.22 -0.04 3.65 3.97 3mcfA1 GLU 55 H 0.01 0.17 0.19 -0.55 8.60 8.42 3mcfA1 GLU 55 HA -0.01 0.03 0.30 -0.75 4.29 3.87 3mcfA1 GLU 55 HB2 -0.00 0.16 -0.27 -0.04 2.09 1.94 3mcfA1 GLU 55 HB3 -0.01 -0.03 0.15 -0.04 1.99 2.06 3mcfA1 GLU 55 HG2 0.00 -0.06 -0.09 -0.04 2.34 2.15 3mcfA1 GLU 55 HG3 0.00 0.01 -0.06 -0.04 2.34 2.25 3mcfA1 GLU 56 H -0.01 0.33 -0.69 -0.55 8.60 7.68 3mcfA1 GLU 56 HA -0.02 0.04 0.48 -0.75 4.29 4.03 3mcfA1 GLU 56 HB2 -0.01 0.00 -0.13 -0.04 2.09 1.92 3mcfA1 GLU 56 HB3 -0.01 -0.01 -0.09 -0.04 1.99 1.83 3mcfA1 GLU 56 HG2 -0.03 0.11 -0.10 -0.04 2.34 2.27 3mcfA1 GLU 56 HG3 -0.02 0.01 0.00 -0.04 2.34 2.29 3mcfA1 GLU 57 H -0.04 0.11 0.15 -0.55 8.60 8.27 3mcfA1 GLU 57 HA -0.08 0.22 0.68 -0.75 4.29 4.36 3mcfA1 GLU 57 HB2 -0.06 -0.12 0.17 -0.04 2.09 2.05 3mcfA1 GLU 57 HB3 -0.06 -0.05 0.09 -0.04 1.99 1.92 3mcfA1 GLU 57 HG2 -0.04 0.09 0.05 -0.04 2.34 2.40 3mcfA1 GLU 57 HG3 -0.04 0.06 0.10 -0.04 2.34 2.43 3mcfA1 PRO 58 HA -0.05 0.09 0.27 -0.51 4.44 4.24 3mcfA1 PRO 58 HB2 0.25 0.02 -0.02 -0.04 2.28 2.49 3mcfA1 PRO 58 HB3 -0.15 0.09 0.10 -0.04 2.02 2.03 3mcfA1 PRO 58 HG2 -0.44 0.05 0.08 -0.04 2.03 1.67 3mcfA1 PRO 58 HG3 -0.82 0.14 0.08 -0.04 2.03 1.38 3mcfA1 PRO 58 HD2 -0.10 0.03 0.20 -0.04 3.68 3.78 3mcfA1 PRO 58 HD3 -0.18 0.29 0.29 -0.04 3.65 4.01 3mcfA1 GLY 59 H -0.14 0.14 -0.23 -0.55 8.43 7.66 3mcfA1 GLY 59 HA2 -0.95 0.11 0.38 -0.51 4.01 3.04 3mcfA1 GLY 59 HA3 -0.44 0.09 0.24 -0.51 4.01 3.39 3mcfA1 GLY 60 H -0.12 0.11 -0.18 -0.55 8.43 7.70 3mcfA1 GLY 60 HA2 -0.09 0.06 0.44 -0.51 4.01 3.91 3mcfA1 GLY 60 HA3 -0.07 0.07 0.28 -0.51 4.01 3.78 3mcfA1 ALA 61 H -0.07 0.41 -0.32 -0.55 8.40 7.88 3mcfA1 ALA 61 HA -0.01 0.03 0.38 -0.75 4.34 3.98 3mcfA1 ALA 61 HB3 0.00 0.04 -0.02 -0.04 1.41 1.40 3mcfA1 ALA 62 H -0.07 0.55 -0.16 -0.55 8.40 8.17 3mcfA1 ALA 62 HA 0.01 -0.00 0.27 -0.75 4.34 3.86 3mcfA1 ALA 62 HB3 -0.05 0.04 0.01 -0.04 1.41 1.37 3mcfA1 VAL 63 H -0.09 0.47 -0.23 -0.55 8.24 7.84 3mcfA1 VAL 63 HA -0.02 0.00 0.27 -0.75 4.13 3.63 3mcfA1 VAL 63 HB -0.07 0.12 0.14 -0.04 2.12 2.27 3mcfA1 VAL 63 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.73 3mcfA1 VAL 63 HG23 -0.08 0.02 0.00 -0.04 0.95 0.85 3mcfA1 ARG 64 H -0.02 0.52 -0.18 -0.55 8.46 8.23 3mcfA1 ARG 64 HA 0.04 0.02 0.46 -0.75 4.34 4.10 3mcfA1 ARG 64 HB2 -0.01 -0.01 0.09 -0.04 1.90 1.94 3mcfA1 ARG 64 HB3 0.01 0.12 0.18 -0.04 1.80 2.06 3mcfA1 ARG 64 HG2 0.05 0.02 -0.30 -0.04 1.67 1.39 3mcfA1 ARG 64 HG3 0.06 -0.06 -0.02 -0.04 1.67 1.61 3mcfA1 ARG 64 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 3mcfA1 ARG 64 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.16 3mcfA1 GLU 65 H 0.03 0.66 -0.17 -0.55 8.60 8.57 3mcfA1 GLU 65 HA 0.06 -0.01 0.33 -0.75 4.29 3.92 3mcfA1 GLU 65 HB2 0.03 0.13 0.04 -0.04 2.09 2.25 3mcfA1 GLU 65 HB3 0.04 -0.05 -0.15 -0.04 1.99 1.79 3mcfA1 GLU 65 HG2 0.05 0.00 -0.20 -0.04 2.34 2.14 3mcfA1 GLU 65 HG3 0.04 -0.02 -0.05 -0.04 2.34 2.27 3mcfA1 VAL 66 H 0.02 0.59 -0.18 -0.55 8.24 8.13 3mcfA1 VAL 66 HA -0.03 0.02 0.38 -0.75 4.13 3.75 3mcfA1 VAL 66 HB -0.06 -0.06 -0.04 -0.04 2.12 1.91 3mcfA1 VAL 66 HG13 -0.02 0.05 -0.11 -0.04 0.97 0.85 3mcfA1 VAL 66 HG23 0.01 0.07 -0.13 -0.04 0.95 0.86 3mcfA1 TYR 67 H 0.14 0.42 -0.32 -0.55 8.29 7.97 3mcfA1 TYR 67 HA -0.05 0.05 0.59 -0.75 4.56 4.38 3mcfA1 TYR 67 HB2 -0.01 0.13 0.18 -0.04 3.06 3.32 3mcfA1 TYR 67 HB3 0.00 0.15 0.22 -0.04 2.98 3.31 3mcfA1 TYR 67 HD2 0.01 0.10 -0.11 -0.04 7.15 7.11 3mcfA1 TYR 67 HE2 0.03 -0.02 -0.06 -0.04 6.85 6.77 3mcfA1 GLU 68 H 0.14 0.60 -0.04 -0.55 8.60 8.75 3mcfA1 GLU 68 HA 0.05 -0.05 0.50 -0.75 4.29 4.03 3mcfA1 GLU 68 HB2 0.09 0.10 0.16 -0.04 2.09 2.40 3mcfA1 GLU 68 HB3 0.09 -0.06 0.02 -0.04 1.99 2.01 3mcfA1 GLU 68 HG2 0.15 -0.07 0.03 -0.04 2.34 2.41 3mcfA1 GLU 68 HG3 0.22 0.12 0.07 -0.04 2.34 2.71 3mcfA1 GLU 69 H 0.06 0.76 0.05 -0.55 8.60 8.92 3mcfA1 GLU 69 HA 0.19 0.02 0.47 -0.75 4.29 4.21 3mcfA1 GLU 69 HB2 0.04 0.03 0.07 -0.04 2.09 2.19 3mcfA1 GLU 69 HB3 0.09 0.01 0.01 -0.04 1.99 2.06 3mcfA1 GLU 69 HG2 0.08 -0.06 0.01 -0.04 2.34 2.33 3mcfA1 GLU 69 HG3 0.06 0.11 0.12 -0.04 2.34 2.59 3mcfA1 ALA 70 H -0.15 0.32 -0.15 -0.55 8.40 7.88 3mcfA1 ALA 70 HA -0.44 0.24 0.81 -0.75 4.34 4.20 3mcfA1 ALA 70 HB3 -0.27 0.01 -0.04 -0.04 1.41 1.07 3mcfA1 GLY 71 H -0.48 0.19 -0.19 -0.55 8.43 7.40 3mcfA1 GLY 71 HA2 -0.43 0.10 0.36 -0.51 4.01 3.54 3mcfA1 GLY 71 HA3 -0.82 0.06 0.42 -0.51 4.01 3.16 3mcfA1 VAL 72 H -0.23 0.39 -0.03 -0.55 8.24 7.82 3mcfA1 VAL 72 HA -0.13 0.26 0.73 -0.75 4.13 4.24 3mcfA1 VAL 72 HB -0.10 -0.03 -0.21 -0.04 2.12 1.74 3mcfA1 VAL 72 HG13 -0.01 -0.03 -0.42 -0.04 0.97 0.46 3mcfA1 VAL 72 HG23 -0.24 0.01 -0.20 -0.04 0.95 0.48 3mcfA1 LYS 73 H 0.02 0.71 0.37 -0.55 8.42 8.97 3mcfA1 LYS 73 HA 0.08 0.16 0.69 -0.75 4.32 4.50 3mcfA1 LYS 73 HB2 0.06 -0.02 0.11 -0.04 1.87 1.98 3mcfA1 LYS 73 HB3 0.05 0.00 0.02 -0.04 1.79 1.82 3mcfA1 LYS 73 HG2 0.10 0.02 0.03 -0.04 1.46 1.57 3mcfA1 LYS 73 HG3 0.24 0.02 -0.25 -0.04 1.46 1.42 3mcfA1 LYS 73 HD2 0.10 -0.01 -0.08 -0.04 1.69 1.66 3mcfA1 LYS 73 HD3 0.06 -0.01 -0.04 -0.04 1.68 1.65 3mcfA1 LYS 73 HE2 0.33 0.01 -0.07 -0.04 2.99 3.22 3mcfA1 LYS 73 HE3 0.11 -0.01 -0.04 -0.04 2.99 3.00 3mcfA1 GLY 74 H 0.03 0.32 0.13 -0.55 8.43 8.36 3mcfA1 GLY 74 HA2 0.04 0.01 0.46 -0.51 4.01 4.01 3mcfA1 GLY 74 HA3 0.05 0.14 0.35 -0.51 4.01 4.04 3mcfA1 LYS 75 H 0.05 0.64 0.22 -0.55 8.42 8.77 3mcfA1 LYS 75 HA 0.02 0.12 0.81 -0.75 4.32 4.52 3mcfA1 LYS 75 HB2 0.03 0.01 0.02 -0.04 1.87 1.89 3mcfA1 LYS 75 HB3 0.05 -0.03 0.18 -0.04 1.79 1.96 3mcfA1 LYS 75 HG2 0.05 0.05 -0.24 -0.04 1.46 1.28 3mcfA1 LYS 75 HG3 0.03 0.03 -0.01 -0.04 1.46 1.46 3mcfA1 LYS 75 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 3mcfA1 LYS 75 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 3mcfA1 LYS 75 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 3mcfA1 LYS 75 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.90 3mcfA1 LEU 76 H 0.01 0.15 0.14 -0.55 8.37 8.13 3mcfA1 LEU 76 HA 0.04 0.02 0.50 -0.75 4.35 4.16 3mcfA1 LEU 76 HB2 -0.05 -0.03 0.08 -0.04 1.64 1.60 3mcfA1 LEU 76 HB3 -0.03 -0.03 0.12 -0.04 1.64 1.66 3mcfA1 LEU 76 HG -0.01 0.29 -0.09 -0.04 1.64 1.79 3mcfA1 LEU 76 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.70 3mcfA1 LEU 76 HD23 -0.34 -0.03 -0.04 -0.04 0.89 0.44 3mcfA1 GLY 77 H 0.12 0.72 0.37 -0.55 8.43 9.10 3mcfA1 GLY 77 HA2 0.10 0.16 0.79 -0.51 4.01 4.54 3mcfA1 GLY 77 HA3 0.13 -0.08 0.32 -0.51 4.01 3.87 3mcfA1 ARG 78 H 0.13 0.09 0.12 -0.55 8.46 8.25 3mcfA1 ARG 78 HA 0.13 0.07 0.30 -0.75 4.34 4.09 3mcfA1 ARG 78 HB2 0.07 0.10 0.04 -0.04 1.90 2.06 3mcfA1 ARG 78 HB3 0.09 0.00 0.09 -0.04 1.80 1.94 3mcfA1 ARG 78 HG2 0.13 -0.13 0.02 -0.04 1.67 1.64 3mcfA1 ARG 78 HG3 0.08 0.07 -0.41 -0.04 1.67 1.37 3mcfA1 ARG 78 HD2 0.11 0.04 -0.04 -0.04 3.22 3.29 3mcfA1 ARG 78 HD3 0.11 -0.02 -0.00 -0.04 3.22 3.27 3mcfA1 LEU 79 H 0.03 0.13 0.15 -0.55 8.37 8.14 3mcfA1 LEU 79 HA -0.67 0.09 0.75 -0.75 4.35 3.77 3mcfA1 LEU 79 HB2 -0.35 -0.02 0.10 -0.04 1.64 1.34 3mcfA1 LEU 79 HB3 -0.10 0.00 0.17 -0.04 1.64 1.66 3mcfA1 LEU 79 HG -0.17 -0.00 -0.32 -0.04 1.64 1.10 3mcfA1 LEU 79 HD13 -0.52 0.04 -0.12 -0.04 0.93 0.28 3mcfA1 LEU 79 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.75 3mcfA1 LEU 80 H -0.14 0.52 0.38 -0.55 8.37 8.59 3mcfA1 LEU 80 HA -0.00 0.03 0.44 -0.75 4.35 4.07 3mcfA1 LEU 80 HB2 0.01 -0.06 -0.02 -0.04 1.64 1.53 3mcfA1 LEU 80 HB3 -0.02 0.09 0.06 -0.04 1.64 1.73 3mcfA1 LEU 80 HG -0.01 -0.00 -0.26 -0.04 1.64 1.33 3mcfA1 LEU 80 HD13 -0.14 -0.01 -0.07 -0.04 0.93 0.68 3mcfA1 LEU 80 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 3mcfA1 GLY 81 H -0.06 0.33 0.14 -0.55 8.43 8.29 3mcfA1 GLY 81 HA2 -0.11 0.05 0.24 -0.51 4.01 3.68 3mcfA1 GLY 81 HA3 -0.20 0.12 0.44 -0.51 4.01 3.86 3mcfA1 VAL 82 H -0.23 0.22 0.14 -0.55 8.24 7.82 3mcfA1 VAL 82 HA -0.12 0.28 1.06 -0.75 4.13 4.60 3mcfA1 VAL 82 HB -0.16 -0.01 0.12 -0.04 2.12 2.03 3mcfA1 VAL 82 HG13 -0.47 0.01 -0.21 -0.04 0.97 0.26 3mcfA1 VAL 82 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.80 3mcfA1 PHE 83 H 0.16 0.70 0.29 -0.55 8.34 8.94 3mcfA1 PHE 83 HA -0.03 0.12 0.80 -0.75 4.62 4.75 3mcfA1 PHE 83 HB2 0.07 0.02 0.05 -0.04 3.15 3.24 3mcfA1 PHE 83 HB3 0.11 0.02 -0.06 -0.04 3.06 3.09 3mcfA1 PHE 83 HD2 -0.04 0.07 -0.15 -0.04 7.28 7.11 3mcfA1 PHE 83 HE2 -0.05 0.02 -0.20 -0.04 7.38 7.11 3mcfA1 PHE 83 HZ -0.04 0.03 -0.11 -0.04 7.32 7.16 3mcfA1 GLU 84 H 0.04 0.09 0.09 -0.55 8.60 8.28 3mcfA1 GLU 84 HA 0.03 0.30 0.61 -0.75 4.29 4.48 3mcfA1 GLU 84 HB2 -0.04 0.01 -0.10 -0.04 2.09 1.92 3mcfA1 GLU 84 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.90 3mcfA1 GLU 84 HG2 -0.04 -0.08 0.09 -0.04 2.34 2.27 3mcfA1 GLU 84 HG3 -0.05 0.44 0.22 -0.04 2.34 2.91 3mcfA1 HIS 91 HA 0.04 -0.06 0.01 -0.75 4.63 3.86 3mcfA1 HIS 91 HB2 0.04 0.04 0.18 -0.04 3.26 3.48 3mcfA1 HIS 91 HB3 0.03 -0.03 -0.01 -0.04 3.20 3.15 3mcfA1 HIS 91 HD2 0.03 0.00 0.04 -0.04 6.97 6.99 3mcfA1 HIS 91 HE1 0.02 0.01 0.00 -0.04 7.75 7.73 3mcfA1 ARG 92 H 0.13 0.47 0.24 -0.55 8.46 8.74 3mcfA1 ARG 92 HA -0.01 0.24 0.79 -0.75 4.34 4.61 3mcfA1 ARG 92 HB2 0.02 0.02 -0.12 -0.04 1.90 1.79 3mcfA1 ARG 92 HB3 0.03 -0.05 0.04 -0.04 1.80 1.78 3mcfA1 ARG 92 HG2 -0.37 -0.08 -0.20 -0.04 1.67 0.98 3mcfA1 ARG 92 HG3 -0.15 0.04 -0.07 -0.04 1.67 1.44 3mcfA1 ARG 92 HD2 -0.02 0.02 -0.06 -0.04 3.22 3.12 3mcfA1 ARG 92 HD3 0.03 0.00 -0.08 -0.04 3.22 3.13 3mcfA1 THR 93 H -0.04 0.68 0.23 -0.55 8.28 8.60 3mcfA1 THR 93 HA 0.02 0.36 1.09 -0.75 4.39 5.10 3mcfA1 THR 93 HB 0.06 -0.07 0.01 -0.04 4.32 4.27 3mcfA1 THR 93 HG23 -0.01 -0.02 -0.48 -0.04 1.22 0.67 3mcfA1 TYR 94 H 0.24 0.70 0.44 -0.55 8.29 9.11 3mcfA1 TYR 94 HA -0.02 0.14 0.93 -0.75 4.56 4.86 3mcfA1 TYR 94 HB2 0.13 -0.05 0.26 -0.04 3.06 3.36 3mcfA1 TYR 94 HB3 0.01 -0.03 0.04 -0.04 2.98 2.96 3mcfA1 TYR 94 HD2 0.03 0.14 0.08 -0.04 7.15 7.35 3mcfA1 TYR 94 HE2 0.04 0.01 -0.02 -0.04 6.85 6.83 3mcfA1 VAL 95 H -0.05 0.67 0.36 -0.55 8.24 8.67 3mcfA1 VAL 95 HA -0.13 0.26 0.94 -0.75 4.13 4.44 3mcfA1 VAL 95 HB -0.18 -0.02 0.16 -0.04 2.12 2.04 3mcfA1 VAL 95 HG13 -0.38 -0.02 -0.20 -0.04 0.97 0.33 3mcfA1 VAL 95 HG23 -1.17 0.02 -0.19 -0.04 0.95 -0.44 3mcfA1 TYR 96 H 0.14 0.63 0.43 -0.55 8.29 8.95 3mcfA1 TYR 96 HA 0.03 0.12 1.07 -0.75 4.56 5.02 3mcfA1 TYR 96 HB2 0.00 -0.01 0.09 -0.04 3.06 3.10 3mcfA1 TYR 96 HB3 0.02 0.14 0.01 -0.04 2.98 3.11 3mcfA1 TYR 96 HD2 0.03 0.21 -0.20 -0.04 7.15 7.16 3mcfA1 TYR 96 HE2 0.02 -0.03 -0.15 -0.04 6.85 6.66 3mcfA1 VAL 97 H 0.19 0.57 0.21 -0.55 8.24 8.67 3mcfA1 VAL 97 HA 0.09 0.26 1.01 -0.75 4.13 4.75 3mcfA1 VAL 97 HB 0.50 0.03 0.14 -0.04 2.12 2.75 3mcfA1 VAL 97 HG13 0.22 0.02 -0.05 -0.04 0.97 1.12 3mcfA1 VAL 97 HG23 0.20 0.02 -0.06 -0.04 0.95 1.07 3mcfA1 LEU 98 H 0.11 0.61 0.31 -0.55 8.37 8.86 3mcfA1 LEU 98 HA 0.11 0.16 0.74 -0.75 4.35 4.62 3mcfA1 LEU 98 HB2 0.05 0.03 -0.38 -0.04 1.64 1.29 3mcfA1 LEU 98 HB3 0.03 -0.01 -0.24 -0.04 1.64 1.37 3mcfA1 LEU 98 HG 0.05 0.05 -0.55 -0.04 1.64 1.15 3mcfA1 LEU 98 HD13 0.01 -0.01 -0.35 -0.04 0.93 0.54 3mcfA1 LEU 98 HD23 0.05 -0.03 -0.68 -0.04 0.89 0.18 3mcfA1 THR 99 H 0.11 0.60 0.17 -0.55 8.28 8.62 3mcfA1 THR 99 HA 0.20 0.16 0.90 -0.75 4.39 4.89 3mcfA1 THR 99 HB 0.08 -0.05 0.14 -0.04 4.32 4.45 3mcfA1 THR 99 HG23 0.08 0.03 -0.22 -0.04 1.22 1.07 3mcfA1 VAL 100 H 0.20 0.65 0.20 -0.55 8.24 8.73 3mcfA1 VAL 100 HA 0.10 0.02 0.41 -0.75 4.13 3.91 3mcfA1 VAL 100 HB 0.33 0.05 0.03 -0.04 2.12 2.50 3mcfA1 VAL 100 HG13 0.17 0.02 -0.25 -0.04 0.97 0.87 3mcfA1 VAL 100 HG23 0.19 -0.01 -0.18 -0.04 0.95 0.91 3mcfA1 THR 101 H 0.06 0.50 0.54 -0.55 8.28 8.83 3mcfA1 THR 101 HA 0.05 0.21 0.96 -0.75 4.39 4.86 3mcfA1 THR 101 HB 0.04 -0.01 0.05 -0.04 4.32 4.36 3mcfA1 THR 101 HG23 0.04 0.01 -0.08 -0.04 1.22 1.14 3mcfA1 GLU 102 H 0.06 0.45 0.28 -0.55 8.60 8.83 3mcfA1 GLU 102 HA 0.05 0.12 0.61 -0.75 4.29 4.32 3mcfA1 GLU 102 HB2 0.04 0.08 -0.22 -0.04 2.09 1.95 3mcfA1 GLU 102 HB3 0.05 -0.09 -0.01 -0.04 1.99 1.90 3mcfA1 GLU 102 HG2 0.04 0.04 -0.33 -0.04 2.34 2.04 3mcfA1 GLU 102 HG3 0.04 0.04 0.02 -0.04 2.34 2.40 3mcfA1 LEU 103 H 0.04 0.20 0.09 -0.55 8.37 8.15 3mcfA1 LEU 103 HA -0.11 0.31 0.98 -0.75 4.35 4.79 3mcfA1 LEU 103 HB2 0.03 -0.07 0.11 -0.04 1.64 1.67 3mcfA1 LEU 103 HB3 -0.12 0.15 -0.02 -0.04 1.64 1.61 3mcfA1 LEU 103 HG 0.12 -0.10 -0.21 -0.04 1.64 1.41 3mcfA1 LEU 103 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.89 3mcfA1 LEU 103 HD23 -0.20 0.05 -0.09 -0.04 0.89 0.61 3mcfA1 LEU 104 H -0.11 0.75 0.23 -0.55 8.37 8.68 3mcfA1 LEU 104 HA 0.05 -0.02 0.52 -0.75 4.35 4.15 3mcfA1 LEU 104 HB2 0.03 -0.02 0.01 -0.04 1.64 1.63 3mcfA1 LEU 104 HB3 0.09 0.01 0.06 -0.04 1.64 1.76 3mcfA1 LEU 104 HG -0.02 0.18 -0.05 -0.04 1.64 1.72 3mcfA1 LEU 104 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 3mcfA1 LEU 104 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.82 3mcfA1 GLU 105 H 0.11 0.06 0.18 -0.55 8.60 8.40 3mcfA1 GLU 105 HA 0.19 0.14 0.42 -0.75 4.29 4.28 3mcfA1 GLU 105 HB2 0.09 -0.06 0.15 -0.04 2.09 2.23 3mcfA1 GLU 105 HB3 0.10 0.01 0.02 -0.04 1.99 2.07 3mcfA1 GLU 105 HG2 0.07 -0.00 0.09 -0.04 2.34 2.45 3mcfA1 GLU 105 HG3 0.06 -0.02 0.04 -0.04 2.34 2.39 3mcfA1 ASP 106 H 0.15 0.10 0.06 -0.55 8.40 8.16 3mcfA1 ASP 106 HA -0.03 0.20 0.81 -0.75 4.63 4.86 3mcfA1 ASP 106 HB2 0.03 -0.05 0.07 -0.04 2.71 2.72 3mcfA1 ASP 106 HB3 -0.06 0.02 -0.02 -0.04 2.70 2.59 3mcfA1 TRP 107 H -0.45 0.18 0.10 -0.55 7.97 7.25 3mcfA1 TRP 107 HA -0.12 0.21 0.76 -0.75 4.62 4.72 3mcfA1 TRP 107 HB2 -0.24 0.04 0.14 -0.04 3.23 3.14 3mcfA1 TRP 107 HB3 -0.15 0.11 -0.22 -0.04 3.23 2.92 3mcfA1 TRP 107 HD1 -0.10 0.22 -0.32 -0.04 7.22 6.98 3mcfA1 TRP 107 HE1 -0.04 0.47 -0.22 -0.04 10.20 10.37 3mcfA1 TRP 107 HE3 -0.05 -0.11 -0.66 -0.04 7.59 6.72 3mcfA1 TRP 107 HZ2 -0.01 0.06 -0.14 -0.04 7.44 7.30 3mcfA1 TRP 107 HZ3 -0.02 0.14 -0.02 -0.04 7.13 7.18 3mcfA1 TRP 107 HH2 -0.01 -0.05 0.02 -0.04 7.19 7.11 3mcfA1 GLU 108 H 0.09 0.25 0.18 -0.55 8.60 8.57 3mcfA1 GLU 108 HA -0.04 0.05 0.28 -0.75 4.29 3.83 3mcfA1 GLU 108 HB2 0.04 0.01 0.18 -0.04 2.09 2.28 3mcfA1 GLU 108 HB3 0.07 0.13 0.29 -0.04 1.99 2.43 3mcfA1 GLU 108 HG2 0.02 0.02 -0.15 -0.04 2.34 2.18 3mcfA1 GLU 108 HG3 0.01 -0.01 0.04 -0.04 2.34 2.33 3mcfA1 ASP 109 H 0.13 0.54 0.05 -0.55 8.40 8.57 3mcfA1 ASP 109 HA -0.06 0.04 0.42 -0.75 4.63 4.27 3mcfA1 ASP 109 HB2 0.24 0.21 0.19 -0.04 2.71 3.30 3mcfA1 ASP 109 HB3 0.05 -0.02 0.05 -0.04 2.70 2.75 3mcfA1 SER 110 H -1.17 0.12 -0.28 -0.55 8.46 6.58 3mcfA1 SER 110 HA -0.55 0.00 0.58 -0.75 4.49 3.76 3mcfA1 SER 110 HB2 -3.18 0.00 0.07 -0.04 3.95 0.80 3mcfA1 SER 110 HB3 -1.50 0.00 0.15 -0.04 3.93 2.54 3mcfA1 VAL 111 H -0.41 0.56 -0.07 -0.55 8.24 7.76 3mcfA1 VAL 111 HA -0.20 0.07 0.46 -0.75 4.13 3.71 3mcfA1 VAL 111 HB -0.15 0.12 0.12 -0.04 2.12 2.18 3mcfA1 VAL 111 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.69 3mcfA1 VAL 111 HG23 -0.15 -0.03 -0.03 -0.04 0.95 0.71 3mcfA1 SER 112 H -0.15 0.45 0.06 -0.55 8.46 8.28 3mcfA1 SER 112 HA -0.07 0.08 0.40 -0.75 4.49 4.14 3mcfA1 SER 112 HB2 -0.04 -0.03 0.05 -0.04 3.95 3.88 3mcfA1 SER 112 HB3 -0.05 -0.00 0.10 -0.04 3.93 3.94 3mcfA1 ILE 113 H -0.12 0.38 0.00 -0.55 8.25 7.96 3mcfA1 ILE 113 HA -0.07 0.25 1.01 -0.75 4.18 4.62 3mcfA1 ILE 113 HB -0.06 0.04 0.15 -0.04 1.89 1.98 3mcfA1 ILE 113 HG12 -0.05 -0.01 0.11 -0.04 1.49 1.50 3mcfA1 ILE 113 HG13 -0.05 -0.00 -0.21 -0.04 1.21 0.91 3mcfA1 ILE 113 HG23 -0.04 -0.03 -0.17 -0.04 0.93 0.65 3mcfA1 ILE 113 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 3mcfA1 GLY 114 H -0.15 0.22 -0.10 -0.55 8.43 7.85 3mcfA1 GLY 114 HA2 -0.17 0.15 0.41 -0.51 4.01 3.89 3mcfA1 GLY 114 HA3 -0.10 0.01 0.45 -0.51 4.01 3.86 3mcfA1 ARG 115 H -0.12 0.26 -0.15 -0.55 8.46 7.91 3mcfA1 ARG 115 HA -0.01 0.10 0.43 -0.75 4.34 4.11 3mcfA1 ARG 115 HB2 0.02 -0.04 -0.03 -0.04 1.90 1.81 3mcfA1 ARG 115 HB3 0.15 -0.07 -0.13 -0.04 1.80 1.71 3mcfA1 ARG 115 HG2 0.13 -0.01 0.06 -0.04 1.67 1.82 3mcfA1 ARG 115 HG3 0.04 0.10 -0.05 -0.04 1.67 1.72 3mcfA1 ARG 115 HD2 0.22 0.24 0.03 -0.04 3.22 3.67 3mcfA1 ARG 115 HD3 0.12 0.01 -0.02 -0.04 3.22 3.28 3mcfA1 LYS 116 H 0.04 0.10 0.25 -0.55 8.42 8.26 3mcfA1 LYS 116 HA 0.29 0.17 0.86 -0.75 4.32 4.89 3mcfA1 LYS 116 HB2 0.03 -0.04 0.06 -0.04 1.87 1.88 3mcfA1 LYS 116 HB3 0.31 0.02 0.06 -0.04 1.79 2.14 3mcfA1 LYS 116 HG2 0.07 0.01 -0.04 -0.04 1.46 1.46 3mcfA1 LYS 116 HG3 -0.02 0.15 0.05 -0.04 1.46 1.60 3mcfA1 LYS 116 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 3mcfA1 LYS 116 HD3 0.14 -0.04 0.01 -0.04 1.68 1.76 3mcfA1 LYS 116 HE2 -0.03 0.07 0.03 -0.04 2.99 3.03 3mcfA1 LYS 116 HE3 0.02 -0.06 0.01 -0.04 2.99 2.93 3mcfA1 ARG 117 H 0.33 0.24 0.23 -0.55 8.46 8.71 3mcfA1 ARG 117 HA 0.27 0.33 0.98 -0.75 4.34 5.17 3mcfA1 ARG 117 HB2 -0.24 -0.01 0.07 -0.04 1.90 1.67 3mcfA1 ARG 117 HB3 -0.07 0.03 -0.05 -0.04 1.80 1.66 3mcfA1 ARG 117 HG2 0.05 -0.06 0.08 -0.04 1.67 1.71 3mcfA1 ARG 117 HG3 -0.26 -0.08 -0.26 -0.04 1.67 1.04 3mcfA1 ARG 117 HD2 -0.60 -0.03 -0.04 -0.04 3.22 2.52 3mcfA1 ARG 117 HD3 -1.19 0.09 -0.02 -0.04 3.22 2.06 3mcfA1 GLU 118 H -0.14 0.58 0.27 -0.55 8.60 8.77 3mcfA1 GLU 118 HA -0.23 0.05 0.65 -0.75 4.29 4.01 3mcfA1 GLU 118 HB2 -0.12 0.12 -0.26 -0.04 2.09 1.79 3mcfA1 GLU 118 HB3 -0.88 -0.04 -0.14 -0.04 1.99 0.89 3mcfA1 GLU 118 HG2 -0.95 0.12 -0.25 -0.04 2.34 1.22 3mcfA1 GLU 118 HG3 -0.30 -0.06 0.09 -0.04 2.34 2.04 3mcfA1 TRP 119 H -0.09 0.14 0.13 -0.55 7.97 7.60 3mcfA1 TRP 119 HA -0.04 0.17 0.60 -0.75 4.62 4.60 3mcfA1 TRP 119 HB2 -0.13 0.00 0.11 -0.04 3.23 3.17 3mcfA1 TRP 119 HB3 -0.06 -0.05 -0.10 -0.04 3.23 2.97 3mcfA1 TRP 119 HD1 -0.05 0.02 -0.01 -0.04 7.22 7.14 3mcfA1 TRP 119 HE1 -0.03 0.04 -0.07 -0.04 10.20 10.10 3mcfA1 TRP 119 HE3 0.01 0.00 -0.54 -0.04 7.59 7.03 3mcfA1 TRP 119 HZ2 -0.03 0.04 -0.13 -0.04 7.44 7.28 3mcfA1 TRP 119 HZ3 0.01 0.18 -0.08 -0.04 7.13 7.20 3mcfA1 TRP 119 HH2 -0.00 0.03 -0.43 -0.04 7.19 6.75 3mcfA1 PHE 120 H 0.38 0.75 0.36 -0.55 8.34 9.28 3mcfA1 PHE 120 HA -0.01 0.14 0.83 -0.75 4.62 4.83 3mcfA1 PHE 120 HB2 -0.05 0.04 0.06 -0.04 3.15 3.17 3mcfA1 PHE 120 HB3 -0.04 -0.03 -0.05 -0.04 3.06 2.89 3mcfA1 PHE 120 HD2 -0.22 0.01 -0.17 -0.04 7.28 6.86 3mcfA1 PHE 120 HE2 -0.92 0.02 -0.13 -0.04 7.38 6.30 3mcfA1 PHE 120 HZ -1.76 0.03 -0.13 -0.04 7.32 5.42 3mcfA1 LYS 121 H 0.10 0.16 0.13 -0.55 8.42 8.26 3mcfA1 LYS 121 HA 0.11 0.32 0.84 -0.75 4.32 4.84 3mcfA1 LYS 121 HB2 0.08 -0.10 0.16 -0.04 1.87 1.97 3mcfA1 LYS 121 HB3 0.06 -0.01 0.13 -0.04 1.79 1.94 3mcfA1 LYS 121 HG2 0.03 0.06 0.08 -0.04 1.46 1.59 3mcfA1 LYS 121 HG3 0.03 0.00 0.09 -0.04 1.46 1.55 3mcfA1 LYS 121 HD2 0.03 -0.03 0.05 -0.04 1.69 1.70 3mcfA1 LYS 121 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 3mcfA1 LYS 121 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 3mcfA1 LYS 121 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 3mcfA1 VAL 122 H 0.13 0.50 0.24 -0.55 8.24 8.56 3mcfA1 VAL 122 HA 0.13 0.07 0.25 -0.75 4.13 3.82 3mcfA1 VAL 122 HB 0.11 -0.01 0.16 -0.04 2.12 2.33 3mcfA1 VAL 122 HG13 0.08 0.01 -0.15 -0.04 0.97 0.87 3mcfA1 VAL 122 HG23 0.24 0.03 -0.08 -0.04 0.95 1.10 3mcfA1 GLU 123 H 0.07 0.10 -0.18 -0.55 8.60 8.04 3mcfA1 GLU 123 HA 0.03 0.12 0.39 -0.75 4.29 4.08 3mcfA1 GLU 123 HB2 0.04 -0.04 0.07 -0.04 2.09 2.12 3mcfA1 GLU 123 HB3 0.03 0.06 -0.05 -0.04 1.99 1.98 3mcfA1 GLU 123 HG2 0.04 -0.01 0.01 -0.04 2.34 2.33 3mcfA1 GLU 123 HG3 0.02 0.05 0.01 -0.04 2.34 2.38 3mcfA1 ASP 124 H 0.08 0.08 -0.21 -0.55 8.40 7.80 3mcfA1 ASP 124 HA 0.07 0.08 0.53 -0.75 4.63 4.56 3mcfA1 ASP 124 HB2 0.20 0.04 0.15 -0.04 2.71 3.06 3mcfA1 ASP 124 HB3 0.25 0.05 0.02 -0.04 2.70 2.98 3mcfA1 ALA 125 H 0.08 0.62 -0.21 -0.55 8.40 8.34 3mcfA1 ALA 125 HA -0.45 0.03 0.29 -0.75 4.34 3.45 3mcfA1 ALA 125 HB3 -0.04 0.05 -0.04 -0.04 1.41 1.33 3mcfA1 ILE 126 H -0.01 0.51 -0.21 -0.55 8.25 8.00 3mcfA1 ILE 126 HA -0.04 -0.03 0.34 -0.75 4.18 3.70 3mcfA1 ILE 126 HB 0.00 0.12 0.15 -0.04 1.89 2.12 3mcfA1 ILE 126 HG12 -0.01 -0.02 0.02 -0.04 1.49 1.44 3mcfA1 ILE 126 HG13 0.01 0.18 0.03 -0.04 1.21 1.39 3mcfA1 ILE 126 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.74 3mcfA1 ILE 126 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.68 3mcfA1 LYS 127 H -0.01 0.40 -0.30 -0.55 8.42 7.96 3mcfA1 LYS 127 HA -0.01 -0.00 0.38 -0.75 4.32 3.93 3mcfA1 LYS 127 HB2 0.03 0.13 0.23 -0.04 1.87 2.21 3mcfA1 LYS 127 HB3 0.02 -0.04 0.01 -0.04 1.79 1.75 3mcfA1 LYS 127 HG2 0.01 -0.04 0.04 -0.04 1.46 1.42 3mcfA1 LYS 127 HG3 0.02 0.20 0.09 -0.04 1.46 1.73 3mcfA1 LYS 127 HD2 0.03 -0.03 0.01 -0.04 1.69 1.67 3mcfA1 LYS 127 HD3 0.02 -0.01 0.00 -0.04 1.68 1.66 3mcfA1 LYS 127 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 3mcfA1 LYS 127 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 3mcfA1 VAL 128 H -0.06 0.52 -0.07 -0.55 8.24 8.07 3mcfA1 VAL 128 HA 0.04 0.07 0.52 -0.75 4.13 4.00 3mcfA1 VAL 128 HB 0.17 -0.04 0.10 -0.04 2.12 2.31 3mcfA1 VAL 128 HG13 0.09 0.04 0.00 -0.04 0.97 1.06 3mcfA1 VAL 128 HG23 -0.47 0.02 -0.10 -0.04 0.95 0.36 3mcfA1 LEU 129 H -0.06 0.44 -0.35 -0.55 8.37 7.85 3mcfA1 LEU 129 HA -0.01 0.13 0.71 -0.75 4.35 4.43 3mcfA1 LEU 129 HB2 -0.05 0.08 0.00 -0.04 1.64 1.63 3mcfA1 LEU 129 HB3 -0.04 -0.07 -0.04 -0.04 1.64 1.44 3mcfA1 LEU 129 HG -0.10 0.08 -0.15 -0.04 1.64 1.43 3mcfA1 LEU 129 HD13 -0.05 -0.04 -0.34 -0.04 0.93 0.47 3mcfA1 LEU 129 HD23 0.05 0.01 -0.16 -0.04 0.89 0.75 3mcfA1 GLN 130 H -0.04 0.49 -0.12 -0.55 8.47 8.24 3mcfA1 GLN 130 HA -0.06 -0.05 0.18 -0.75 4.36 3.67 3mcfA1 GLN 130 HB2 -0.04 0.16 0.18 -0.04 2.15 2.40 3mcfA1 GLN 130 HB3 -0.06 -0.02 -0.04 -0.04 2.02 1.87 3mcfA1 GLN 130 HG2 -0.04 -0.05 0.01 -0.04 2.40 2.28 3mcfA1 GLN 130 HG3 -0.04 0.06 0.02 -0.04 2.39 2.40 3mcfA1 GLN 130 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.84 3mcfA1 GLN 130 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.56 3mcfA1 CYS 131 H -0.10 0.19 -0.26 -0.55 8.50 7.78 3mcfA1 CYS 131 HA -0.21 0.04 0.25 -0.75 4.58 3.91 3mcfA1 CYS 131 HB2 -0.17 0.01 0.09 -0.04 2.97 2.86 3mcfA1 CYS 131 HB3 -0.39 -0.01 0.08 -0.04 2.97 2.61 3mcfA1 HIS 132 H -0.10 0.10 -0.09 -0.55 8.41 7.78 3mcfA1 HIS 132 HA -0.11 0.23 0.94 -0.75 4.63 4.94 3mcfA1 HIS 132 HB2 -0.15 0.03 0.05 -0.04 3.26 3.15 3mcfA1 HIS 132 HB3 -0.23 -0.02 0.10 -0.04 3.20 3.01 3mcfA1 HIS 132 HD2 -0.08 0.05 0.02 -0.04 6.97 6.91 3mcfA1 HIS 132 HE1 -0.09 -0.00 -0.04 -0.04 7.75 7.58 3mcfA1 LYS 133 H -0.06 0.43 -0.01 -0.55 8.42 8.23 3mcfA1 LYS 133 HA -0.15 0.20 0.95 -0.75 4.32 4.56 3mcfA1 LYS 133 HB2 -0.10 0.11 0.22 -0.04 1.87 2.07 3mcfA1 LYS 133 HB3 -0.28 -0.25 0.29 -0.04 1.79 1.51 3mcfA1 LYS 133 HG2 -0.14 0.05 -0.16 -0.04 1.46 1.17 3mcfA1 LYS 133 HG3 -0.27 0.01 0.07 -0.04 1.46 1.23 3mcfA1 LYS 133 HD2 -0.71 -0.16 0.07 -0.04 1.69 0.84 3mcfA1 LYS 133 HD3 -0.23 0.15 0.12 -0.04 1.68 1.68 3mcfA1 LYS 133 HE2 -0.15 0.00 -0.02 -0.04 2.99 2.78 3mcfA1 LYS 133 HE3 -0.55 -0.03 0.00 -0.04 2.99 2.37 3mcfA1 PRO 134 HA -0.08 0.04 0.24 -0.51 4.44 4.13 3mcfA1 PRO 134 HB2 -0.06 -0.03 -0.06 -0.04 2.28 2.10 3mcfA1 PRO 134 HB3 -0.07 0.19 0.10 -0.04 2.02 2.20 3mcfA1 PRO 134 HG2 -0.06 -0.08 0.01 -0.04 2.03 1.85 3mcfA1 PRO 134 HG3 -0.06 0.10 0.01 -0.04 2.03 2.03 3mcfA1 PRO 134 HD2 -0.08 0.23 -0.31 -0.04 3.68 3.48 3mcfA1 PRO 134 HD3 -0.09 0.32 -0.33 -0.04 3.65 3.51 3mcfA1 VAL 135 H -0.11 0.18 -0.33 -0.55 8.24 7.42 3mcfA1 VAL 135 HA -0.12 0.09 0.42 -0.75 4.13 3.76 3mcfA1 VAL 135 HB -0.09 0.00 -0.02 -0.04 2.12 1.97 3mcfA1 VAL 135 HG13 -0.11 0.01 -0.20 -0.04 0.97 0.63 3mcfA1 VAL 135 HG23 -0.02 0.03 -0.03 -0.04 0.95 0.88 3mcfA1 HIS 136 H -0.17 0.28 -0.18 -0.55 8.41 7.80 3mcfA1 HIS 136 HA -1.28 0.05 0.48 -0.75 4.63 3.12 3mcfA1 HIS 136 HB2 -0.18 0.23 0.17 -0.04 3.26 3.44 3mcfA1 HIS 136 HB3 -0.18 -0.05 -0.01 -0.04 3.20 2.92 3mcfA1 HIS 136 HD2 -0.36 -0.06 -0.19 -0.04 6.97 6.31 3mcfA1 HIS 136 HE1 0.05 0.20 0.02 -0.04 7.75 7.97 3mcfA1 ALA 137 H -0.12 0.46 -0.23 -0.55 8.40 7.97 3mcfA1 ALA 137 HA -0.06 -0.01 0.37 -0.75 4.34 3.88 3mcfA1 ALA 137 HB3 -0.06 0.05 -0.03 -0.04 1.41 1.33 3mcfA1 GLU 138 H -0.16 0.44 -0.41 -0.55 8.60 7.92 3mcfA1 GLU 138 HA 0.01 -0.02 0.40 -0.75 4.29 3.92 3mcfA1 GLU 138 HB2 -0.03 0.08 0.12 -0.04 2.09 2.22 3mcfA1 GLU 138 HB3 -0.11 0.30 0.13 -0.04 1.99 2.27 3mcfA1 GLU 138 HG2 0.31 -0.04 -0.12 -0.04 2.34 2.44 3mcfA1 GLU 138 HG3 0.11 -0.04 0.03 -0.04 2.34 2.39 3mcfA1 TYR 139 H -0.37 0.40 -0.33 -0.55 8.29 7.44 3mcfA1 TYR 139 HA -0.35 0.03 0.38 -0.75 4.56 3.87 3mcfA1 TYR 139 HB2 -0.21 0.13 0.06 -0.04 3.06 2.99 3mcfA1 TYR 139 HB3 -0.28 -0.07 -0.05 -0.04 2.98 2.54 3mcfA1 TYR 139 HD2 -0.98 -0.04 -0.08 -0.04 7.15 6.01 3mcfA1 TYR 139 HE2 -0.63 -0.01 -0.13 -0.04 6.85 6.04 3mcfA1 LEU 140 H 0.01 0.37 -0.25 -0.55 8.37 7.95 3mcfA1 LEU 140 HA 0.05 0.03 0.44 -0.75 4.35 4.12 3mcfA1 LEU 140 HB2 0.00 0.14 0.09 -0.04 1.64 1.83 3mcfA1 LEU 140 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 3mcfA1 LEU 140 HG 0.02 0.04 -0.06 -0.04 1.64 1.60 3mcfA1 LEU 140 HD13 0.00 0.02 -0.12 -0.04 0.93 0.78 3mcfA1 LEU 140 HD23 0.10 -0.02 -0.06 -0.04 0.89 0.87 3mcfA1 GLU 141 H 0.02 0.56 -0.08 -0.55 8.60 8.55 3mcfA1 GLU 141 HA 0.01 0.01 0.54 -0.75 4.29 4.10 3mcfA1 GLU 141 HB2 0.04 0.12 0.12 -0.04 2.09 2.34 3mcfA1 GLU 141 HB3 0.03 -0.03 -0.01 -0.04 1.99 1.94 3mcfA1 GLU 141 HG2 -0.00 0.19 -0.02 -0.04 2.34 2.46 3mcfA1 GLU 141 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.24 3mcfA1 LYS 142 H 0.09 0.57 -0.23 -0.55 8.42 8.29 3mcfA1 LYS 142 HA 0.06 0.02 0.48 -0.75 4.32 4.13 3mcfA1 LYS 142 HB2 0.23 0.07 0.10 -0.04 1.87 2.23 3mcfA1 LYS 142 HB3 0.14 0.10 0.04 -0.04 1.79 2.02 3mcfA1 LYS 142 HG2 -0.38 -0.04 -0.01 -0.04 1.46 0.99 3mcfA1 LYS 142 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 3mcfA1 LYS 142 HD2 -0.10 -0.03 -0.07 -0.04 1.69 1.44 3mcfA1 LYS 142 HD3 -0.10 0.06 -0.13 -0.04 1.68 1.47 3mcfA1 LYS 142 HE2 0.12 -0.03 0.01 -0.04 2.99 3.05 3mcfA1 LYS 142 HE3 -0.09 -0.04 -0.00 -0.04 2.99 2.82 3mcfA1 LEU 143 H -0.00 0.46 -0.16 -0.55 8.37 8.12 3mcfA1 LEU 143 HA -0.13 0.04 0.45 -0.75 4.35 3.96 3mcfA1 LEU 143 HB2 0.01 0.03 0.10 -0.04 1.64 1.74 3mcfA1 LEU 143 HB3 -0.04 0.12 0.18 -0.04 1.64 1.85 3mcfA1 LEU 143 HG -0.79 -0.01 -0.17 -0.04 1.64 0.63 3mcfA1 LEU 143 HD13 0.05 -0.01 0.00 -0.04 0.93 0.94 3mcfA1 LEU 143 HD23 0.15 -0.01 -0.03 -0.04 0.89 0.96 3mcfA1 LYS 144 H -0.04 0.52 -0.27 -0.55 8.42 8.07 3mcfA1 LYS 144 HA -0.07 0.00 0.36 -0.75 4.32 3.87 3mcfA1 LYS 144 HB2 0.00 0.14 0.21 -0.04 1.87 2.18 3mcfA1 LYS 144 HB3 0.00 -0.04 -0.02 -0.04 1.79 1.69 3mcfA1 LYS 144 HG2 0.05 -0.05 0.03 -0.04 1.46 1.44 3mcfA1 LYS 144 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 3mcfA1 LYS 144 HD2 0.03 -0.11 -0.07 -0.04 1.69 1.49 3mcfA1 LYS 144 HD3 0.01 0.03 -0.06 -0.04 1.68 1.62 3mcfA1 LYS 144 HE2 -0.00 0.06 -0.01 -0.04 2.99 2.99 3mcfA1 LYS 144 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 3mcfA1 ALA 145 H 0.05 0.51 -0.13 -0.55 8.40 8.28 3mcfA1 ALA 145 HA 0.03 0.00 0.45 -0.75 4.34 4.07 3mcfA1 ALA 145 HB3 0.15 0.02 0.10 -0.04 1.41 1.64 3mcfA1 HIS 146 H 0.26 0.59 -0.18 -0.55 8.41 8.54 3mcfA1 HIS 146 HA 0.29 -0.01 0.48 -0.75 4.63 4.64 3mcfA1 HIS 146 HB2 0.08 0.10 0.17 -0.04 3.26 3.58 3mcfA1 HIS 146 HB3 0.25 0.12 0.02 -0.04 3.20 3.55 3mcfA1 HIS 146 HD2 0.13 -0.08 -0.04 -0.04 6.97 6.92 3mcfA1 HIS 146 HE1 -0.05 0.03 0.06 -0.04 7.75 7.74 3mcfA1 HIS 147 H 0.11 0.63 -0.08 -0.55 8.41 8.53 3mcfA1 HIS 147 HA 0.01 0.02 0.46 -0.75 4.63 4.36 3mcfA1 HIS 147 HB2 0.02 0.12 0.22 -0.04 3.26 3.58 3mcfA1 HIS 147 HB3 -0.03 -0.07 -0.03 -0.04 3.20 3.03 3mcfA1 HIS 147 HD2 0.03 0.03 -0.03 -0.04 6.97 6.96 3mcfA1 HIS 147 HE1 -0.14 0.20 0.09 -0.04 7.75 7.85 3mcfA1 HIS 148 H 0.09 0.50 -0.24 -0.55 8.41 8.22 3mcfA1 HIS 148 HA -0.24 -0.03 0.34 -0.75 4.63 3.95 3mcfA1 HIS 148 HB2 -0.16 0.04 0.16 -0.04 3.26 3.26 3mcfA1 HIS 148 HB3 -0.44 0.17 0.11 -0.04 3.20 3.00 3mcfA1 HIS 148 HD2 -0.51 0.01 -0.06 -0.04 6.97 6.37 3mcfA1 HIS 148 HE1 -0.07 -0.04 0.02 -0.04 7.75 7.62 3mcfA1 HIS 149 H -0.19 0.29 -0.51 -0.55 8.41 7.45 3mcfA1 HIS 149 HA -0.33 0.14 0.83 -0.75 4.63 4.52 3mcfA1 HIS 149 HB2 -0.62 0.04 0.08 -0.04 3.26 2.72 3mcfA1 HIS 149 HB3 -0.51 -0.05 0.15 -0.04 3.20 2.74 3mcfA1 HIS 149 HD2 -0.11 0.02 -0.03 -0.04 6.97 6.81 3mcfA1 HIS 149 HE1 0.07 -0.05 -0.02 -0.04 7.75 7.71 3mcfA1 HIS 150 H -0.39 0.66 -0.29 -0.55 8.41 7.84 3mcfA1 HIS 150 HA -0.01 0.03 0.35 -0.75 4.63 4.25 3mcfA1 HIS 150 HB2 -0.06 0.09 0.04 -0.04 3.26 3.29 3mcfA1 HIS 150 HB3 -0.03 -0.09 0.17 -0.04 3.20 3.21 3mcfA1 HIS 150 HD2 -0.08 -0.00 -0.17 -0.04 6.97 6.67 3mcfA1 HIS 150 HE1 -0.08 -0.07 0.01 -0.04 7.75 7.56 3mcfA1 HIS 151 H 0.08 0.57 -0.21 -0.55 8.41 8.30 3mcfA1 HIS 151 HA 0.09 0.08 0.25 -0.75 4.63 4.30 3mcfA1 HIS 151 HB2 0.04 -0.07 0.06 -0.04 3.26 3.25 3mcfA1 HIS 151 HB3 0.05 0.17 -0.09 -0.04 3.20 3.29 3mcfA1 HIS 151 HD2 -0.02 -0.02 -0.03 -0.04 6.97 6.85 3mcfA1 HIS 151 HE1 -0.23 -0.03 -0.00 -0.04 7.75 7.44