============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 10 0.900 -16.384 3.177 -28.877 -99.200 -91.000 HIS 19 0.900 -11.038 -0.842 -33.783 -99.200 -91.000 PHE 20 1.000 -16.532 -6.063 -31.477 -99.200 -91.000 TRP 25 1.040 -7.760 -14.993 -17.025 -99.200 -91.000 TRP6 25 1.020 -9.427 -13.746 -18.151 -99.200 -91.000 PHE 33 1.000 -2.656 -9.528 -20.375 -99.200 -91.000 HIS 41 0.900 -11.859 -7.471 -43.911 -99.200 -91.000 TRP 44 1.040 -3.591 -5.466 -36.197 -99.200 -91.000 TRP6 44 1.020 -5.792 -4.767 -36.724 -99.200 -91.000 TYR 67 0.840 0.399 -2.815 -14.057 -99.200 -91.000 TYR 85 0.840 -9.147 1.987 -16.749 -99.200 -91.000 PHE 87 1.000 -9.149 0.773 -23.418 -99.200 -91.000 PHE 89 1.000 -3.100 -2.029 -32.905 -99.200 -91.000 TYR 95 0.840 3.342 1.611 -28.024 -99.200 -91.000 PHE 96 1.000 -4.452 -1.729 -26.973 -99.200 -91.000 PHE 97 1.000 -0.471 5.182 -26.328 -99.200 -91.000 PHE 98 1.000 -3.831 -0.677 -20.824 -99.200 -91.000 PHE 107 1.000 -1.794 5.969 -13.864 -99.200 -91.000 PHE 112 1.000 -1.129 -4.838 -23.566 -99.200 -91.000 TYR 130 0.840 -16.047 -17.569 -25.227 -99.200 -91.000 HIS 151 0.900 -37.192 -29.712 -6.156 -99.200 -91.000 HIS 160 0.900 -47.545 -22.728 3.310 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mudA1 SER -1 HA -0.03 -0.05 0.23 -0.75 4.49 3.89 3mudA1 SER -1 HB2 -0.03 -0.04 -0.02 -0.04 3.95 3.82 3mudA1 SER -1 HB3 -0.03 -0.03 0.06 -0.04 3.93 3.89 3mudA1 GLY 0 H -0.09 0.08 0.14 -0.55 8.43 8.01 3mudA1 GLY 0 HA2 -0.18 0.30 1.00 -0.51 4.01 4.61 3mudA1 GLY 0 HA3 -0.17 -0.09 0.34 -0.51 4.01 3.57 3mudA1 GLU 2 H -0.68 0.64 0.37 -0.55 8.60 8.39 3mudA1 GLU 2 HA -0.40 0.18 0.90 -0.75 4.29 4.21 3mudA1 GLU 2 HB2 -1.45 -0.07 -0.07 -0.04 2.09 0.46 3mudA1 GLU 2 HB3 -0.72 0.01 0.07 -0.04 1.99 1.31 3mudA1 GLU 2 HG2 -0.22 0.12 -0.12 -0.04 2.34 2.08 3mudA1 GLU 2 HG3 -0.26 0.07 -0.27 -0.04 2.34 1.84 3mudA1 ARG 3 H -0.45 0.30 0.25 -0.55 8.46 8.01 3mudA1 ARG 3 HA -0.48 0.28 0.88 -0.75 4.34 4.26 3mudA1 ARG 3 HB2 -0.27 0.05 0.02 -0.04 1.90 1.66 3mudA1 ARG 3 HB3 -0.41 -0.05 -0.23 -0.04 1.80 1.06 3mudA1 ARG 3 HG2 -0.84 -0.02 -0.09 -0.04 1.67 0.67 3mudA1 ARG 3 HG3 -0.39 -0.01 -0.41 -0.04 1.67 0.82 3mudA1 ARG 3 HD2 -0.97 -0.02 -0.12 -0.04 3.22 2.07 3mudA1 ARG 3 HD3 -0.42 -0.01 -0.15 -0.04 3.22 2.60 3mudA1 LYS 4 H 0.10 0.63 0.36 -0.55 8.42 8.95 3mudA1 LYS 4 HA 0.08 0.11 0.70 -0.75 4.32 4.45 3mudA1 LYS 4 HB2 0.35 0.02 -0.05 -0.04 1.87 2.15 3mudA1 LYS 4 HB3 0.21 -0.04 0.09 -0.04 1.79 2.00 3mudA1 LYS 4 HG2 0.05 0.01 -0.05 -0.04 1.46 1.43 3mudA1 LYS 4 HG3 0.05 0.03 -0.34 -0.04 1.46 1.15 3mudA1 LYS 4 HD2 0.09 -0.06 0.12 -0.04 1.69 1.80 3mudA1 LYS 4 HD3 0.12 -0.03 0.05 -0.04 1.68 1.78 3mudA1 LYS 4 HE2 0.05 -0.06 0.03 -0.04 2.99 2.98 3mudA1 LYS 4 HE3 0.04 0.26 -0.04 -0.04 2.99 3.20 3mudA1 ILE 5 H 0.05 0.20 0.16 -0.55 8.25 8.11 3mudA1 ILE 5 HA 0.00 0.34 1.18 -0.75 4.18 4.94 3mudA1 ILE 5 HB 0.04 -0.02 0.13 -0.04 1.89 2.00 3mudA1 ILE 5 HG12 -0.06 -0.01 -0.02 -0.04 1.49 1.35 3mudA1 ILE 5 HG13 -0.08 -0.10 -0.19 -0.04 1.21 0.80 3mudA1 ILE 5 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.77 3mudA1 ILE 5 HD13 0.05 -0.00 -0.03 -0.04 0.88 0.85 3mudA1 SER 6 H 0.02 0.66 0.40 -0.55 8.46 9.00 3mudA1 SER 6 HA 0.05 0.14 0.84 -0.75 4.49 4.76 3mudA1 SER 6 HB2 -0.03 0.02 0.05 -0.04 3.95 3.94 3mudA1 SER 6 HB3 -0.01 0.04 -0.30 -0.04 3.93 3.63 3mudA1 ARG 7 H 0.01 0.16 0.19 -0.55 8.46 8.28 3mudA1 ARG 7 HA -0.16 0.26 1.01 -0.75 4.34 4.70 3mudA1 ARG 7 HB2 -0.02 -0.02 0.16 -0.04 1.90 1.98 3mudA1 ARG 7 HB3 -0.18 0.04 0.05 -0.04 1.80 1.67 3mudA1 ARG 7 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.66 3mudA1 ARG 7 HG3 0.22 -0.08 -0.10 -0.04 1.67 1.67 3mudA1 ARG 7 HD2 0.04 0.01 0.00 -0.04 3.22 3.23 3mudA1 ARG 7 HD3 0.22 -0.01 -0.03 -0.04 3.22 3.36 3mudA1 ILE 8 H -0.31 0.60 0.31 -0.55 8.25 8.30 3mudA1 ILE 8 HA -0.19 0.19 0.67 -0.75 4.18 4.09 3mudA1 ILE 8 HB -0.61 0.02 0.00 -0.04 1.89 1.26 3mudA1 ILE 8 HG12 -0.26 -0.00 -0.27 -0.04 1.49 0.92 3mudA1 ILE 8 HG13 -0.22 -0.08 -0.40 -0.04 1.21 0.48 3mudA1 ILE 8 HG23 -0.75 0.01 -0.25 -0.04 0.93 -0.11 3mudA1 ILE 8 HD13 -0.21 -0.01 -0.24 -0.04 0.88 0.38 3mudA1 HIS 9 H 0.09 0.22 0.16 -0.55 8.41 8.33 3mudA1 HIS 9 HA -0.01 0.21 0.95 -0.75 4.63 5.03 3mudA1 HIS 9 HB2 0.02 -0.06 0.12 -0.04 3.26 3.31 3mudA1 HIS 9 HB3 0.01 0.11 0.03 -0.04 3.20 3.31 3mudA1 HIS 9 HD2 0.00 0.24 -0.09 -0.04 6.97 7.08 3mudA1 HIS 9 HE1 -0.02 -0.03 -0.10 -0.04 7.75 7.56 3mudA1 LEU 10 H -0.00 0.23 0.06 -0.55 8.37 8.11 3mudA1 LEU 10 HA -0.03 0.24 0.75 -0.75 4.35 4.56 3mudA1 LEU 10 HB2 -0.13 -0.03 0.06 -0.04 1.64 1.50 3mudA1 LEU 10 HB3 -0.13 -0.13 0.08 -0.04 1.64 1.42 3mudA1 LEU 10 HG -0.49 0.05 -0.09 -0.04 1.64 1.07 3mudA1 LEU 10 HD13 -0.43 0.01 -0.06 -0.04 0.93 0.41 3mudA1 LEU 10 HD23 -0.11 -0.01 -0.30 -0.04 0.89 0.43 3mudA1 VAL 11 H -0.08 0.70 0.38 -0.55 8.24 8.69 3mudA1 VAL 11 HA -0.02 0.11 0.43 -0.75 4.13 3.90 3mudA1 VAL 11 HB -0.12 -0.09 0.17 -0.04 2.12 2.03 3mudA1 VAL 11 HG13 -0.03 0.00 -0.10 -0.04 0.97 0.80 3mudA1 VAL 11 HG23 -0.08 0.04 0.03 -0.04 0.95 0.89 3mudA1 SER 12 H -0.06 -0.01 -0.13 -0.55 8.46 7.72 3mudA1 SER 12 HA -0.01 0.14 0.44 -0.75 4.49 4.31 3mudA1 SER 12 HB2 -0.02 0.02 0.10 -0.04 3.95 4.01 3mudA1 SER 12 HB3 -0.04 -0.03 0.09 -0.04 3.93 3.91 3mudA1 GLU 13 H -0.00 0.13 -0.46 -0.55 8.60 7.72 3mudA1 GLU 13 HA 0.05 0.20 0.87 -0.75 4.29 4.65 3mudA1 GLU 13 HB2 0.10 -0.05 0.13 -0.04 2.09 2.22 3mudA1 GLU 13 HB3 0.13 -0.02 0.12 -0.04 1.99 2.19 3mudA1 GLU 13 HG2 0.06 0.12 -0.07 -0.04 2.34 2.41 3mudA1 GLU 13 HG3 0.02 -0.12 -0.37 -0.04 2.34 1.83 3mudA1 PRO 14 HA 0.09 0.12 0.28 -0.51 4.44 4.42 3mudA1 PRO 14 HB2 -0.01 0.00 -0.01 -0.04 2.28 2.22 3mudA1 PRO 14 HB3 0.01 0.07 0.09 -0.04 2.02 2.14 3mudA1 PRO 14 HG2 0.02 -0.02 0.03 -0.04 2.03 2.01 3mudA1 PRO 14 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 3mudA1 PRO 14 HD2 0.03 0.07 0.02 -0.04 3.68 3.77 3mudA1 PRO 14 HD3 0.02 0.27 -0.26 -0.04 3.65 3.64 3mudA1 SER 15 H 0.06 0.04 -0.30 -0.55 8.46 7.72 3mudA1 SER 15 HA 0.04 0.14 0.42 -0.75 4.49 4.33 3mudA1 SER 15 HB2 0.03 0.01 0.10 -0.04 3.95 4.05 3mudA1 SER 15 HB3 0.03 -0.02 0.05 -0.04 3.93 3.94 3mudA1 ILE 16 H 0.12 0.30 -0.20 -0.55 8.25 7.92 3mudA1 ILE 16 HA 0.05 0.23 0.97 -0.75 4.18 4.67 3mudA1 ILE 16 HB -0.05 0.02 0.12 -0.04 1.89 1.94 3mudA1 ILE 16 HG12 0.08 -0.08 -0.03 -0.04 1.49 1.42 3mudA1 ILE 16 HG13 0.08 0.04 -0.17 -0.04 1.21 1.11 3mudA1 ILE 16 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.76 3mudA1 ILE 16 HD13 -0.08 0.00 -0.03 -0.04 0.88 0.73 3mudA1 THR 17 H -0.12 0.13 0.16 -0.55 8.28 7.90 3mudA1 THR 17 HA -0.56 0.21 0.82 -0.75 4.39 4.11 3mudA1 THR 17 HB -0.30 -0.05 0.15 -0.04 4.32 4.07 3mudA1 THR 17 HG23 -0.63 0.01 -0.05 -0.04 1.22 0.51 3mudA1 HIS 18 H -0.25 0.57 0.39 -0.55 8.41 8.58 3mudA1 HIS 18 HA -0.30 0.20 0.96 -0.75 4.63 4.73 3mudA1 HIS 18 HB2 -0.19 -0.01 0.01 -0.04 3.26 3.03 3mudA1 HIS 18 HB3 -0.12 -0.01 0.04 -0.04 3.20 3.06 3mudA1 HIS 18 HD2 0.08 -0.08 -0.28 -0.04 6.97 6.64 3mudA1 HIS 18 HE1 0.01 0.01 -0.06 -0.04 7.75 7.67 3mudA1 PHE 19 H 0.07 0.52 0.37 -0.55 8.34 8.75 3mudA1 PHE 19 HA -0.06 0.33 1.14 -0.75 4.62 5.28 3mudA1 PHE 19 HB2 -0.01 -0.12 0.07 -0.04 3.15 3.05 3mudA1 PHE 19 HB3 -0.03 0.06 0.00 -0.04 3.06 3.05 3mudA1 PHE 19 HD2 -0.03 -0.00 -0.14 -0.04 7.28 7.06 3mudA1 PHE 19 HE2 -0.03 -0.00 -0.12 -0.04 7.38 7.18 3mudA1 PHE 19 HZ -0.03 -0.00 -0.08 -0.04 7.32 7.16 3mudA1 LEU 20 H -0.00 0.76 0.36 -0.55 8.37 8.94 3mudA1 LEU 20 HA -0.08 0.24 1.07 -0.75 4.35 4.83 3mudA1 LEU 20 HB2 -0.16 0.04 0.12 -0.04 1.64 1.60 3mudA1 LEU 20 HB3 -0.15 0.05 -0.06 -0.04 1.64 1.44 3mudA1 LEU 20 HG -0.25 -0.06 -0.16 -0.04 1.64 1.13 3mudA1 LEU 20 HD13 -0.27 0.01 -0.09 -0.04 0.93 0.53 3mudA1 LEU 20 HD23 -0.35 -0.01 -0.09 -0.04 0.89 0.40 3mudA1 GLN 21 H -0.06 0.80 0.36 -0.55 8.47 9.03 3mudA1 GLN 21 HA -0.04 0.31 1.10 -0.75 4.36 4.97 3mudA1 GLN 21 HB2 -0.04 -0.02 -0.05 -0.04 2.15 2.00 3mudA1 GLN 21 HB3 -0.04 -0.08 0.12 -0.04 2.02 1.98 3mudA1 GLN 21 HG2 -0.10 -0.03 -0.27 -0.04 2.40 1.96 3mudA1 GLN 21 HG3 -0.13 0.05 -0.10 -0.04 2.39 2.17 3mudA1 GLN 21 HE21 -0.08 -0.00 -0.10 -0.04 6.97 6.74 3mudA1 GLN 21 HE22 -0.07 -0.04 -0.11 -0.04 7.69 7.43 3mudA1 VAL 22 H 0.00 0.69 0.34 -0.55 8.24 8.73 3mudA1 VAL 22 HA 0.03 0.33 1.16 -0.75 4.13 4.89 3mudA1 VAL 22 HB 0.06 0.01 0.07 -0.04 2.12 2.21 3mudA1 VAL 22 HG13 -0.16 -0.02 -0.17 -0.04 0.97 0.58 3mudA1 VAL 22 HG23 -0.18 -0.00 -0.18 -0.04 0.95 0.55 3mudA1 SER 23 H 0.16 0.60 0.42 -0.55 8.46 9.10 3mudA1 SER 23 HA -0.10 0.29 1.13 -0.75 4.49 5.06 3mudA1 SER 23 HB2 -0.16 0.09 0.09 -0.04 3.95 3.94 3mudA1 SER 23 HB3 -0.15 -0.03 -0.08 -0.04 3.93 3.63 3mudA1 TRP 24 H -0.48 0.69 0.35 -0.55 7.97 7.99 3mudA1 TRP 24 HA 0.04 0.13 0.73 -0.75 4.62 4.76 3mudA1 TRP 24 HB2 0.05 0.07 -0.03 -0.04 3.23 3.29 3mudA1 TRP 24 HB3 0.06 0.03 -0.24 -0.04 3.23 3.04 3mudA1 TRP 24 HD1 0.01 -0.18 -0.83 -0.04 7.22 6.18 3mudA1 TRP 24 HE1 -0.01 0.15 -0.31 -0.04 10.20 9.99 3mudA1 TRP 24 HE3 -0.08 -0.12 -0.56 -0.04 7.59 6.78 3mudA1 TRP 24 HZ2 -0.03 0.04 -0.16 -0.04 7.44 7.25 3mudA1 TRP 24 HZ3 -0.11 0.09 -0.22 -0.04 7.13 6.84 3mudA1 TRP 24 HH2 -0.06 0.08 -0.28 -0.04 7.19 6.89 3mudA1 GLU 25 H 0.27 0.16 0.11 -0.55 8.60 8.60 3mudA1 GLU 25 HA -0.06 0.17 0.64 -0.75 4.29 4.30 3mudA1 GLU 25 HB2 0.06 -0.01 0.04 -0.04 2.09 2.14 3mudA1 GLU 25 HB3 0.09 -0.10 0.15 -0.04 1.99 2.08 3mudA1 GLU 25 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.26 3mudA1 GLU 25 HG3 0.02 0.09 -0.11 -0.04 2.34 2.30 3mudA1 LYS 26 H 0.24 -0.08 0.17 -0.55 8.42 8.19 3mudA1 LYS 26 HA 0.13 0.31 0.86 -0.75 4.32 4.87 3mudA1 LYS 26 HB2 0.11 -0.12 0.11 -0.04 1.87 1.92 3mudA1 LYS 26 HB3 0.10 0.00 0.00 -0.04 1.79 1.85 3mudA1 LYS 26 HG2 0.05 0.06 0.02 -0.04 1.46 1.54 3mudA1 LYS 26 HG3 0.05 0.11 -0.36 -0.04 1.46 1.22 3mudA1 LYS 26 HD2 0.03 0.04 -0.04 -0.04 1.69 1.68 3mudA1 LYS 26 HD3 0.05 -0.08 -0.02 -0.04 1.68 1.60 3mudA1 LYS 26 HE2 0.04 0.05 -0.00 -0.04 2.99 3.03 3mudA1 LYS 26 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.97 3mudA1 THR 27 H 0.22 0.08 0.23 -0.55 8.28 8.26 3mudA1 THR 27 HA 0.07 0.28 0.73 -0.75 4.39 4.71 3mudA1 THR 27 HB 0.06 0.18 -0.02 -0.04 4.32 4.49 3mudA1 THR 27 HG23 0.07 -0.05 -0.00 -0.04 1.22 1.20 3mudA1 LEU 28 H -0.35 0.24 0.07 -0.55 8.37 7.79 3mudA1 LEU 28 HA -0.12 0.21 0.38 -0.75 4.35 4.06 3mudA1 LEU 28 HB2 -0.59 0.03 0.05 -0.04 1.64 1.09 3mudA1 LEU 28 HB3 -0.23 0.01 -0.11 -0.04 1.64 1.27 3mudA1 LEU 28 HG -0.46 -0.02 -0.14 -0.04 1.64 0.97 3mudA1 LEU 28 HD13 -0.90 0.03 -0.17 -0.04 0.93 -0.16 3mudA1 LEU 28 HD23 -0.57 0.02 -0.23 -0.04 0.89 0.08 3mudA1 GLU 29 H -0.02 0.05 -0.19 -0.55 8.60 7.89 3mudA1 GLU 29 HA 0.08 0.09 0.34 -0.75 4.29 4.05 3mudA1 GLU 29 HB2 0.02 0.00 0.06 -0.04 2.09 2.13 3mudA1 GLU 29 HB3 0.04 -0.01 -0.02 -0.04 1.99 1.97 3mudA1 GLU 29 HG2 0.06 0.02 -0.14 -0.04 2.34 2.24 3mudA1 GLU 29 HG3 0.07 0.01 0.03 -0.04 2.34 2.41 3mudA1 SER 30 H 0.09 0.18 -0.40 -0.55 8.46 7.78 3mudA1 SER 30 HA 0.06 0.07 0.61 -0.75 4.49 4.47 3mudA1 SER 30 HB2 0.07 0.01 0.20 -0.04 3.95 4.18 3mudA1 SER 30 HB3 0.07 -0.05 0.09 -0.04 3.93 4.00 3mudA1 GLY 31 H 0.14 0.40 -0.60 -0.55 8.43 7.82 3mudA1 GLY 31 HA2 -0.05 0.04 0.21 -0.51 4.01 3.70 3mudA1 GLY 31 HA3 0.01 0.08 0.90 -0.51 4.01 4.49 3mudA1 PHE 32 H -0.38 0.43 0.36 -0.55 8.34 8.19 3mudA1 PHE 32 HA 0.09 0.16 0.72 -0.75 4.62 4.84 3mudA1 PHE 32 HB2 0.08 0.12 0.08 -0.04 3.15 3.38 3mudA1 PHE 32 HB3 0.08 0.02 -0.09 -0.04 3.06 3.03 3mudA1 PHE 32 HD2 -0.11 0.11 -0.37 -0.04 7.28 6.87 3mudA1 PHE 32 HE2 -0.31 -0.01 -0.15 -0.04 7.38 6.87 3mudA1 PHE 32 HZ 0.11 -0.00 -0.12 -0.04 7.32 7.26 3mudA1 VAL 33 H 0.19 0.65 0.40 -0.55 8.24 8.94 3mudA1 VAL 33 HA -0.03 0.19 1.10 -0.75 4.13 4.63 3mudA1 VAL 33 HB 0.02 -0.02 0.18 -0.04 2.12 2.26 3mudA1 VAL 33 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 3mudA1 VAL 33 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 3mudA1 ILE 34 H -0.07 0.68 0.37 -0.55 8.25 8.68 3mudA1 ILE 34 HA -0.04 0.34 1.15 -0.75 4.18 4.88 3mudA1 ILE 34 HB -0.04 0.00 -0.10 -0.04 1.89 1.71 3mudA1 ILE 34 HG12 -0.36 -0.07 -0.29 -0.04 1.49 0.73 3mudA1 ILE 34 HG13 -0.22 0.10 -0.07 -0.04 1.21 0.97 3mudA1 ILE 34 HG23 -0.50 -0.03 -0.07 -0.04 0.93 0.30 3mudA1 ILE 34 HD13 -0.37 -0.01 -0.15 -0.04 0.88 0.31 3mudA1 THR 35 H -0.08 0.82 0.39 -0.55 8.28 8.87 3mudA1 THR 35 HA -0.03 0.32 1.12 -0.75 4.39 5.04 3mudA1 THR 35 HB -0.03 -0.00 0.13 -0.04 4.32 4.37 3mudA1 THR 35 HG23 0.01 -0.02 -0.21 -0.04 1.22 0.95 3mudA1 LEU 36 H 0.02 0.67 0.36 -0.55 8.37 8.87 3mudA1 LEU 36 HA -0.01 0.42 1.04 -0.75 4.35 5.05 3mudA1 LEU 36 HB2 -0.33 0.00 -0.00 -0.04 1.64 1.27 3mudA1 LEU 36 HB3 -0.16 -0.05 0.11 -0.04 1.64 1.50 3mudA1 LEU 36 HG 0.11 -0.03 -0.23 -0.04 1.64 1.45 3mudA1 LEU 36 HD13 -0.07 0.05 -0.11 -0.04 0.93 0.77 3mudA1 LEU 36 HD23 -0.84 -0.02 -0.15 -0.04 0.89 -0.16 3mudA1 THR 37 H 0.19 0.60 0.36 -0.55 8.28 8.88 3mudA1 THR 37 HA 0.38 0.18 0.82 -0.75 4.39 5.02 3mudA1 THR 37 HB 0.09 0.03 -0.06 -0.04 4.32 4.34 3mudA1 THR 37 HG23 0.18 0.03 -0.06 -0.04 1.22 1.32 3mudA1 ASP 38 H 0.31 0.25 0.23 -0.55 8.40 8.65 3mudA1 ASP 38 HA -0.20 0.30 0.94 -0.75 4.63 4.92 3mudA1 ASP 38 HB2 -0.09 0.10 0.19 -0.04 2.71 2.87 3mudA1 ASP 38 HB3 0.13 0.01 0.04 -0.04 2.70 2.84 3mudA1 GLY 39 H 0.16 0.07 -0.12 -0.55 8.43 8.00 3mudA1 GLY 39 HA2 0.09 0.02 0.27 -0.51 4.01 3.88 3mudA1 GLY 39 HA3 0.12 0.19 0.55 -0.51 4.01 4.35 3mudA1 HIS 40 H 0.13 -0.13 -0.21 -0.55 8.41 7.66 3mudA1 HIS 40 HA -0.01 0.21 0.73 -0.75 4.63 4.80 3mudA1 HIS 40 HB2 0.03 0.10 -0.17 -0.04 3.26 3.18 3mudA1 HIS 40 HB3 0.03 -0.09 0.01 -0.04 3.20 3.11 3mudA1 HIS 40 HD2 0.02 -0.02 -0.07 -0.04 6.97 6.85 3mudA1 HIS 40 HE1 -0.01 -0.00 0.02 -0.04 7.75 7.71 3mudA1 SER 41 H 0.03 0.02 0.15 -0.55 8.46 8.11 3mudA1 SER 41 HA -0.37 0.22 0.90 -0.75 4.49 4.49 3mudA1 SER 41 HB2 -0.82 -0.05 0.04 -0.04 3.95 3.09 3mudA1 SER 41 HB3 -0.95 0.07 0.14 -0.04 3.93 3.15 3mudA1 ALA 42 H -0.58 0.26 0.24 -0.55 8.40 7.78 3mudA1 ALA 42 HA -0.13 0.31 0.79 -0.75 4.34 4.56 3mudA1 ALA 42 HB3 -0.10 -0.00 -0.03 -0.04 1.41 1.24 3mudA1 TRP 43 H 0.31 0.73 0.33 -0.55 7.97 8.80 3mudA1 TRP 43 HA 0.05 0.25 0.81 -0.75 4.62 4.97 3mudA1 TRP 43 HB2 -0.16 -0.09 0.04 -0.04 3.23 2.98 3mudA1 TRP 43 HB3 0.13 0.26 -0.25 -0.04 3.23 3.33 3mudA1 TRP 43 HD1 0.28 0.08 -0.01 -0.04 7.22 7.53 3mudA1 TRP 43 HE1 0.20 0.08 0.02 -0.04 10.20 10.46 3mudA1 TRP 43 HE3 -0.00 0.24 -0.18 -0.04 7.59 7.61 3mudA1 TRP 43 HZ2 0.19 0.05 -0.02 -0.04 7.44 7.61 3mudA1 TRP 43 HZ3 0.17 -0.11 -0.17 -0.04 7.13 6.97 3mudA1 TRP 43 HH2 0.20 -0.00 -0.05 -0.04 7.19 7.29 3mudA1 THR 44 H 0.15 0.79 0.17 -0.55 8.28 8.85 3mudA1 THR 44 HA 0.02 0.34 1.18 -0.75 4.39 5.18 3mudA1 THR 44 HB 0.02 -0.00 0.06 -0.04 4.32 4.35 3mudA1 THR 44 HG23 -0.01 -0.00 -0.13 -0.04 1.22 1.04 3mudA1 GLY 45 H -0.03 0.72 0.46 -0.55 8.43 9.03 3mudA1 GLY 45 HA2 0.03 0.10 0.84 -0.51 4.01 4.47 3mudA1 GLY 45 HA3 0.02 0.13 0.46 -0.51 4.01 4.10 3mudA1 THR 46 H -0.02 0.25 0.27 -0.55 8.28 8.22 3mudA1 THR 46 HA -0.13 0.25 1.13 -0.75 4.39 4.88 3mudA1 THR 46 HB -0.03 -0.03 0.16 -0.04 4.32 4.37 3mudA1 THR 46 HG23 -0.06 -0.00 -0.13 -0.04 1.22 0.99 3mudA1 VAL 47 H -0.42 0.79 0.40 -0.55 8.24 8.46 3mudA1 VAL 47 HA -0.16 0.12 0.99 -0.75 4.13 4.32 3mudA1 VAL 47 HB -1.52 -0.03 0.14 -0.04 2.12 0.67 3mudA1 VAL 47 HG13 -0.08 0.03 -0.04 -0.04 0.97 0.83 3mudA1 VAL 47 HG23 -0.59 0.02 -0.13 -0.04 0.95 0.20 3mudA1 SER 48 H -0.06 0.11 0.21 -0.55 8.46 8.18 3mudA1 SER 48 HA -0.05 0.25 0.67 -0.75 4.49 4.60 3mudA1 SER 48 HB2 -0.00 0.01 0.16 -0.04 3.95 4.08 3mudA1 SER 48 HB3 -0.02 0.14 0.09 -0.04 3.93 4.10 3mudA1 GLU 49 H 0.01 0.27 0.13 -0.55 8.60 8.46 3mudA1 GLU 49 HA 0.05 0.27 0.48 -0.75 4.29 4.35 3mudA1 GLU 49 HB2 0.04 0.11 0.12 -0.04 2.09 2.32 3mudA1 GLU 49 HB3 0.03 -0.07 0.16 -0.04 1.99 2.06 3mudA1 GLU 49 HG2 0.04 -0.05 -0.16 -0.04 2.34 2.12 3mudA1 GLU 49 HG3 0.05 0.13 0.09 -0.04 2.34 2.57 3mudA1 SER 50 H 0.02 0.09 -0.12 -0.55 8.46 7.91 3mudA1 SER 50 HA 0.03 0.10 0.39 -0.75 4.49 4.26 3mudA1 SER 50 HB2 0.02 0.06 0.09 -0.04 3.95 4.08 3mudA1 SER 50 HB3 0.02 -0.04 0.09 -0.04 3.93 3.95 3mudA1 GLU 51 H 0.03 0.04 -0.23 -0.55 8.60 7.88 3mudA1 GLU 51 HA 0.05 0.08 0.51 -0.75 4.29 4.17 3mudA1 GLU 51 HB2 0.03 -0.02 0.21 -0.04 2.09 2.27 3mudA1 GLU 51 HB3 0.09 0.08 0.06 -0.04 1.99 2.17 3mudA1 GLU 51 HG2 0.06 0.07 0.09 -0.04 2.34 2.51 3mudA1 GLU 51 HG3 0.03 -0.06 0.07 -0.04 2.34 2.34 3mudA1 ILE 52 H 0.08 0.45 -0.17 -0.55 8.25 8.06 3mudA1 ILE 52 HA 0.28 0.05 0.48 -0.75 4.18 4.24 3mudA1 ILE 52 HB 0.14 0.19 0.20 -0.04 1.89 2.38 3mudA1 ILE 52 HG12 0.33 -0.03 -0.03 -0.04 1.49 1.73 3mudA1 ILE 52 HG13 0.13 -0.02 -0.01 -0.04 1.21 1.26 3mudA1 ILE 52 HG23 0.30 -0.02 -0.11 -0.04 0.93 1.06 3mudA1 ILE 52 HD13 0.17 -0.02 -0.11 -0.04 0.88 0.89 3mudA1 SER 53 H 0.08 0.49 -0.06 -0.55 8.46 8.42 3mudA1 SER 53 HA 0.05 -0.00 0.44 -0.75 4.49 4.23 3mudA1 SER 53 HB2 0.03 0.09 0.14 -0.04 3.95 4.17 3mudA1 SER 53 HB3 0.02 -0.03 0.02 -0.04 3.93 3.90 3mudA1 GLN 54 H 0.02 0.50 -0.14 -0.55 8.47 8.30 3mudA1 GLN 54 HA -0.02 0.03 0.50 -0.75 4.36 4.11 3mudA1 GLN 54 HB2 0.01 0.07 0.15 -0.04 2.15 2.34 3mudA1 GLN 54 HB3 0.01 0.08 0.15 -0.04 2.02 2.22 3mudA1 GLN 54 HG2 0.00 -0.02 0.01 -0.04 2.40 2.36 3mudA1 GLN 54 HG3 -0.01 -0.00 -0.07 -0.04 2.39 2.27 3mudA1 GLN 54 HE21 -0.01 0.01 0.02 -0.04 6.97 6.94 3mudA1 GLN 54 HE22 -0.02 0.00 0.02 -0.04 7.69 7.65 3mudA1 GLU 55 H -0.02 0.49 -0.15 -0.55 8.60 8.38 3mudA1 GLU 55 HA -0.11 0.01 0.44 -0.75 4.29 3.88 3mudA1 GLU 55 HB2 0.03 0.07 0.17 -0.04 2.09 2.31 3mudA1 GLU 55 HB3 -0.25 0.08 0.15 -0.04 1.99 1.93 3mudA1 GLU 55 HG2 0.10 0.10 -0.01 -0.04 2.34 2.49 3mudA1 GLU 55 HG3 -0.22 -0.02 -0.07 -0.04 2.34 1.99 3mudA1 ALA 56 H -0.31 0.52 -0.05 -0.55 8.40 8.02 3mudA1 ALA 56 HA -0.53 -0.01 0.36 -0.75 4.34 3.40 3mudA1 ALA 56 HB3 -0.05 0.04 0.07 -0.04 1.41 1.43 3mudA1 ASP 57 H -0.09 0.48 -0.28 -0.55 8.40 7.97 3mudA1 ASP 57 HA -0.05 -0.01 0.46 -0.75 4.63 4.27 3mudA1 ASP 57 HB2 -0.03 0.06 0.16 -0.04 2.71 2.85 3mudA1 ASP 57 HB3 -0.04 0.12 0.19 -0.04 2.70 2.93 3mudA1 ASP 58 H -0.09 0.64 0.02 -0.55 8.40 8.42 3mudA1 ASP 58 HA -0.05 0.00 0.41 -0.75 4.63 4.24 3mudA1 ASP 58 HB2 -0.07 0.07 0.17 -0.04 2.71 2.83 3mudA1 ASP 58 HB3 -0.05 -0.05 0.04 -0.04 2.70 2.59 3mudA1 MET 59 H -0.13 0.52 -0.21 -0.55 8.47 8.10 3mudA1 MET 59 HA -0.08 0.09 0.63 -0.75 4.52 4.41 3mudA1 MET 59 HB2 -0.12 -0.05 -0.01 -0.04 2.15 1.93 3mudA1 MET 59 HB3 -0.09 -0.04 0.11 -0.04 2.03 1.96 3mudA1 MET 59 HG2 -0.07 -0.08 -0.04 -0.04 2.63 2.40 3mudA1 MET 59 HG3 -0.20 0.59 0.08 -0.04 2.56 2.99 3mudA1 MET 59 HE3 0.17 -0.04 -0.01 -0.04 2.10 2.18 3mudA1 ALA 60 H -0.07 0.41 -0.56 -0.55 8.40 7.63 3mudA1 ALA 60 HA -0.05 0.04 0.31 -0.75 4.34 3.89 3mudA1 ALA 60 HB3 -0.05 0.00 0.07 -0.04 1.41 1.39 3mudA1 MET 61 H -0.07 0.67 -0.07 -0.55 8.47 8.45 3mudA1 MET 61 HA -0.02 0.13 0.93 -0.75 4.52 4.80 3mudA1 MET 61 HB2 -0.03 0.12 -0.11 -0.04 2.15 2.09 3mudA1 MET 61 HB3 -0.00 -0.04 0.02 -0.04 2.03 1.96 3mudA1 MET 61 HG2 0.11 0.02 -0.16 -0.04 2.63 2.56 3mudA1 MET 61 HG3 0.05 -0.01 0.02 -0.04 2.56 2.58 3mudA1 MET 61 HE3 0.12 0.02 -0.06 -0.04 2.10 2.14 3mudA1 GLU 62 H 0.02 0.16 0.10 -0.55 8.60 8.33 3mudA1 GLU 62 HA 0.02 0.09 0.44 -0.75 4.29 4.08 3mudA1 GLU 62 HB2 0.02 0.13 0.14 -0.04 2.09 2.33 3mudA1 GLU 62 HB3 0.04 -0.09 0.11 -0.04 1.99 2.01 3mudA1 GLU 62 HG2 0.02 0.03 0.09 -0.04 2.34 2.44 3mudA1 GLU 62 HG3 0.02 0.10 0.03 -0.04 2.34 2.46 3mudA1 LYS 63 H 0.04 0.18 0.18 -0.55 8.42 8.26 3mudA1 LYS 63 HA 0.11 0.14 0.28 -0.75 4.32 4.09 3mudA1 LYS 63 HB2 0.05 0.10 0.15 -0.04 1.87 2.12 3mudA1 LYS 63 HB3 0.05 -0.05 0.17 -0.04 1.79 1.91 3mudA1 LYS 63 HG2 0.05 0.04 -0.02 -0.04 1.46 1.49 3mudA1 LYS 63 HG3 0.07 -0.03 -0.28 -0.04 1.46 1.19 3mudA1 LYS 63 HD2 0.15 -0.04 -0.00 -0.04 1.69 1.75 3mudA1 LYS 63 HD3 0.07 0.05 0.04 -0.04 1.68 1.81 3mudA1 LYS 63 HE2 0.06 0.02 -0.01 -0.04 2.99 3.03 3mudA1 LYS 63 HE3 0.08 -0.04 -0.04 -0.04 2.99 2.95 3mudA1 GLY 64 H 0.05 0.12 -0.07 -0.55 8.43 7.98 3mudA1 GLY 64 HA2 0.04 0.06 0.38 -0.51 4.01 3.98 3mudA1 GLY 64 HA3 0.04 0.09 0.26 -0.51 4.01 3.89 3mudA1 LYS 65 H 0.06 0.09 -0.30 -0.55 8.42 7.71 3mudA1 LYS 65 HA 0.06 0.06 0.44 -0.75 4.32 4.11 3mudA1 LYS 65 HB2 0.05 -0.05 0.07 -0.04 1.87 1.90 3mudA1 LYS 65 HB3 0.09 0.16 0.07 -0.04 1.79 2.07 3mudA1 LYS 65 HG2 0.11 0.03 -0.17 -0.04 1.46 1.38 3mudA1 LYS 65 HG3 0.07 -0.01 0.02 -0.04 1.46 1.49 3mudA1 LYS 65 HD2 0.04 -0.00 0.01 -0.04 1.69 1.70 3mudA1 LYS 65 HD3 0.05 -0.05 0.03 -0.04 1.68 1.66 3mudA1 LYS 65 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 3mudA1 LYS 65 HE3 0.07 0.03 -0.04 -0.04 2.99 3.01 3mudA1 TYR 66 H 0.20 0.55 -0.19 -0.55 8.29 8.29 3mudA1 TYR 66 HA 0.08 0.04 0.34 -0.75 4.56 4.27 3mudA1 TYR 66 HB2 0.05 0.04 -0.02 -0.04 3.06 3.09 3mudA1 TYR 66 HB3 0.05 0.06 0.08 -0.04 2.98 3.14 3mudA1 TYR 66 HD2 0.09 -0.02 -0.05 -0.04 7.15 7.14 3mudA1 TYR 66 HE2 0.10 0.10 0.07 -0.04 6.85 7.08 3mudA1 VAL 67 H 0.10 0.61 -0.06 -0.55 8.24 8.34 3mudA1 VAL 67 HA -0.13 0.01 0.38 -0.75 4.13 3.63 3mudA1 VAL 67 HB 0.01 0.10 0.12 -0.04 2.12 2.31 3mudA1 VAL 67 HG13 -0.06 -0.03 -0.11 -0.04 0.97 0.73 3mudA1 VAL 67 HG23 0.08 0.04 0.00 -0.04 0.95 1.04 3mudA1 GLY 68 H -0.01 0.54 -0.25 -0.55 8.43 8.17 3mudA1 GLY 68 HA2 -0.05 -0.01 0.43 -0.51 4.01 3.86 3mudA1 GLY 68 HA3 -0.00 0.09 0.29 -0.51 4.01 3.88 3mudA1 GLU 69 H -0.01 0.56 -0.14 -0.55 8.60 8.47 3mudA1 GLU 69 HA 0.05 -0.01 0.45 -0.75 4.29 4.03 3mudA1 GLU 69 HB2 -0.01 0.18 0.17 -0.04 2.09 2.38 3mudA1 GLU 69 HB3 0.09 -0.05 -0.04 -0.04 1.99 1.94 3mudA1 GLU 69 HG2 0.13 0.10 0.01 -0.04 2.34 2.53 3mudA1 GLU 69 HG3 0.24 -0.01 -0.04 -0.04 2.34 2.49 3mudA1 LEU 70 H -0.24 0.53 -0.16 -0.55 8.37 7.95 3mudA1 LEU 70 HA -0.09 0.01 0.38 -0.75 4.35 3.90 3mudA1 LEU 70 HB2 -0.22 0.10 0.11 -0.04 1.64 1.59 3mudA1 LEU 70 HB3 -0.20 -0.06 -0.08 -0.04 1.64 1.26 3mudA1 LEU 70 HG -0.74 0.17 -0.04 -0.04 1.64 0.99 3mudA1 LEU 70 HD13 0.11 -0.03 -0.09 -0.04 0.93 0.89 3mudA1 LEU 70 HD23 0.22 -0.00 -0.10 -0.04 0.89 0.97 3mudA1 ARG 71 H -0.19 0.58 -0.17 -0.55 8.46 8.14 3mudA1 ARG 71 HA -0.31 -0.02 0.31 -0.75 4.34 3.57 3mudA1 ARG 71 HB2 -0.13 0.16 0.15 -0.04 1.90 2.04 3mudA1 ARG 71 HB3 -0.16 0.01 -0.06 -0.04 1.80 1.55 3mudA1 ARG 71 HG2 -0.37 -0.08 -0.02 -0.04 1.67 1.16 3mudA1 ARG 71 HG3 -0.20 0.17 -0.00 -0.04 1.67 1.59 3mudA1 ARG 71 HD2 -0.11 0.01 -0.04 -0.04 3.22 3.03 3mudA1 ARG 71 HD3 -0.17 0.06 -0.04 -0.04 3.22 3.03 3mudA1 LYS 72 H -0.10 0.52 -0.26 -0.55 8.42 8.03 3mudA1 LYS 72 HA -0.03 -0.02 0.18 -0.75 4.32 3.70 3mudA1 LYS 72 HB2 0.06 0.06 0.05 -0.04 1.87 2.01 3mudA1 LYS 72 HB3 0.20 -0.09 -0.26 -0.04 1.79 1.60 3mudA1 LYS 72 HG2 0.03 0.10 -0.10 -0.04 1.46 1.45 3mudA1 LYS 72 HG3 0.02 0.22 -0.00 -0.04 1.46 1.65 3mudA1 LYS 72 HD2 0.12 -0.16 -0.00 -0.04 1.69 1.61 3mudA1 LYS 72 HD3 0.06 0.00 -0.02 -0.04 1.68 1.68 3mudA1 LYS 72 HE2 0.07 0.01 -0.19 -0.04 2.99 2.84 3mudA1 LYS 72 HE3 0.18 -0.01 -0.07 -0.04 2.99 3.05 3mudA1 ALA 73 H -0.35 0.60 -0.17 -0.55 8.40 7.92 3mudA1 ALA 73 HA -0.57 0.03 0.39 -0.75 4.34 3.43 3mudA1 ALA 73 HB3 -0.72 -0.01 -0.02 -0.04 1.41 0.63 3mudA1 LEU 74 H -0.26 0.60 -0.19 -0.55 8.37 7.97 3mudA1 LEU 74 HA -0.21 0.13 0.41 -0.75 4.35 3.92 3mudA1 LEU 74 HB2 -0.39 0.09 -0.06 -0.04 1.64 1.25 3mudA1 LEU 74 HB3 -0.33 -0.06 -0.05 -0.04 1.64 1.15 3mudA1 LEU 74 HG -0.33 0.03 -0.07 -0.04 1.64 1.23 3mudA1 LEU 74 HD13 -0.20 -0.03 -0.14 -0.04 0.93 0.52 3mudA1 LEU 74 HD23 -0.47 -0.00 -0.24 -0.04 0.89 0.14 3mudA1 LEU 75 H -0.18 0.43 -0.20 -0.55 8.37 7.87 3mudA1 LEU 75 HA -0.09 0.16 0.74 -0.75 4.35 4.42 3mudA1 LEU 75 HB2 -0.15 0.15 0.04 -0.04 1.64 1.64 3mudA1 LEU 75 HB3 -0.07 -0.03 0.08 -0.04 1.64 1.57 3mudA1 LEU 75 HG -0.38 -0.02 -0.11 -0.04 1.64 1.09 3mudA1 LEU 75 HD13 -0.64 -0.03 -0.09 -0.04 0.93 0.13 3mudA1 LEU 75 HD23 -0.29 0.02 -0.29 -0.04 0.89 0.29 3mudA1 SER 76 H -0.07 0.16 -0.46 -0.55 8.46 7.55 3mudA1 SER 76 HA 0.02 0.03 0.31 -0.75 4.49 4.09 3mudA1 SER 76 HB2 -0.01 -0.06 -0.20 -0.04 3.95 3.64 3mudA1 SER 76 HB3 0.01 0.12 0.11 -0.04 3.93 4.12 3mudA1 GLY 77 H 0.00 0.50 0.04 -0.55 8.43 8.42 3mudA1 GLY 77 HA2 0.03 0.22 0.80 -0.51 4.01 4.54 3mudA1 GLY 77 HA3 0.00 -0.05 0.19 -0.51 4.01 3.64 3mudA1 ALA 78 H 0.11 0.11 -0.04 -0.55 8.40 8.03 3mudA1 ALA 78 HA 0.20 -0.11 0.38 -0.75 4.34 4.05 3mudA1 ALA 78 HB3 0.20 0.07 0.08 -0.04 1.41 1.71 3mudA1 GLY 79 H 0.07 -0.01 0.19 -0.55 8.43 8.13 3mudA1 GLY 79 HA2 0.03 0.22 0.75 -0.51 4.01 4.50 3mudA1 GLY 79 HA3 0.03 -0.03 0.37 -0.51 4.01 3.87 3mudA1 PRO 80 HA -0.00 0.13 0.25 -0.51 4.44 4.32 3mudA1 PRO 80 HB2 -0.00 0.01 0.01 -0.04 2.28 2.26 3mudA1 PRO 80 HB3 0.00 0.05 0.08 -0.04 2.02 2.12 3mudA1 PRO 80 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 3mudA1 PRO 80 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 3mudA1 PRO 80 HD2 0.01 0.04 0.16 -0.04 3.68 3.85 3mudA1 PRO 80 HD3 0.02 0.17 0.24 -0.04 3.65 4.04 3mudA1 ALA 81 H -0.01 0.05 -0.22 -0.55 8.40 7.67 3mudA1 ALA 81 HA -0.03 0.20 0.64 -0.75 4.34 4.39 3mudA1 ALA 81 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.40 3mudA1 ASP 82 H -0.05 0.54 -0.43 -0.55 8.40 7.91 3mudA1 ASP 82 HA -0.25 0.11 0.76 -0.75 4.63 4.50 3mudA1 ASP 82 HB2 -0.02 0.03 0.19 -0.04 2.71 2.86 3mudA1 ASP 82 HB3 -0.32 -0.00 -0.04 -0.04 2.70 2.30 3mudA1 VAL 83 H -0.39 0.24 0.17 -0.55 8.24 7.71 3mudA1 VAL 83 HA -0.20 0.19 0.95 -0.75 4.13 4.31 3mudA1 VAL 83 HB -0.16 0.08 0.20 -0.04 2.12 2.21 3mudA1 VAL 83 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.74 3mudA1 VAL 83 HG23 -0.09 0.02 -0.21 -0.04 0.95 0.63 3mudA1 TYR 84 H -0.05 0.24 0.17 -0.55 8.29 8.09 3mudA1 TYR 84 HA -0.20 0.32 1.16 -0.75 4.56 5.09 3mudA1 TYR 84 HB2 -0.10 0.02 0.08 -0.04 3.06 3.03 3mudA1 TYR 84 HB3 -0.52 0.01 0.00 -0.04 2.98 2.44 3mudA1 TYR 84 HD2 -0.02 0.08 -0.12 -0.04 7.15 7.05 3mudA1 TYR 84 HE2 -0.00 -0.02 -0.17 -0.04 6.85 6.61 3mudA1 THR 85 H -0.20 0.51 0.35 -0.55 8.28 8.39 3mudA1 THR 85 HA -0.08 0.23 0.96 -0.75 4.39 4.75 3mudA1 THR 85 HB -0.11 -0.02 0.01 -0.04 4.32 4.17 3mudA1 THR 85 HG23 -0.05 0.02 -0.11 -0.04 1.22 1.04 3mudA1 PHE 86 H 0.07 0.29 0.25 -0.55 8.34 8.39 3mudA1 PHE 86 HA -0.28 0.19 0.98 -0.75 4.62 4.76 3mudA1 PHE 86 HB2 -0.11 0.12 0.03 -0.04 3.15 3.15 3mudA1 PHE 86 HB3 -0.21 -0.02 -0.08 -0.04 3.06 2.71 3mudA1 PHE 86 HD2 0.05 0.02 -0.07 -0.04 7.28 7.23 3mudA1 PHE 86 HE2 -0.16 0.03 -0.12 -0.04 7.38 7.09 3mudA1 PHE 86 HZ -0.10 0.18 0.02 -0.04 7.32 7.38 3mudA1 ASN 87 H -0.81 0.57 0.37 -0.55 8.53 8.12 3mudA1 ASN 87 HA -0.36 -0.02 1.05 -0.75 4.76 4.67 3mudA1 ASN 87 HB2 -1.92 0.06 0.15 -0.04 2.88 1.12 3mudA1 ASN 87 HB3 -0.69 -0.03 -0.01 -0.04 2.79 2.02 3mudA1 ASN 87 HD21 -0.42 0.00 -0.26 -0.04 7.03 6.31 3mudA1 ASN 87 HD22 -1.00 0.28 -0.09 -0.04 7.74 6.89 3mudA1 PHE 88 H -0.16 0.19 0.18 -0.55 8.34 7.99 3mudA1 PHE 88 HA -0.19 0.34 0.73 -0.75 4.62 4.74 3mudA1 PHE 88 HB2 -0.07 0.04 -0.20 -0.04 3.15 2.89 3mudA1 PHE 88 HB3 -0.26 -0.06 -0.03 -0.04 3.06 2.67 3mudA1 PHE 88 HD2 -0.20 -0.02 -0.27 -0.04 7.28 6.74 3mudA1 PHE 88 HE2 -1.10 0.04 -0.22 -0.04 7.38 6.06 3mudA1 PHE 88 HZ -0.48 0.15 -0.04 -0.04 7.32 6.91 3mudA1 SER 89 H -0.40 0.55 0.18 -0.55 8.46 8.24 3mudA1 SER 89 HA -0.26 0.19 0.94 -0.75 4.49 4.60 3mudA1 SER 89 HB2 -0.07 0.14 0.13 -0.04 3.95 4.11 3mudA1 SER 89 HB3 -0.13 0.01 0.24 -0.04 3.93 4.01 3mudA1 LYS 90 H -0.27 0.25 0.08 -0.55 8.42 7.93 3mudA1 LYS 90 HA -0.54 0.17 0.58 -0.75 4.32 3.78 3mudA1 LYS 90 HB2 -0.02 0.02 0.07 -0.04 1.87 1.89 3mudA1 LYS 90 HB3 0.18 0.06 0.10 -0.04 1.79 2.08 3mudA1 LYS 90 HG2 -0.66 0.02 -0.06 -0.04 1.46 0.73 3mudA1 LYS 90 HG3 -0.34 -0.05 -0.19 -0.04 1.46 0.84 3mudA1 LYS 90 HD2 0.04 0.02 -0.02 -0.04 1.69 1.68 3mudA1 LYS 90 HD3 0.25 0.01 -0.03 -0.04 1.68 1.87 3mudA1 LYS 90 HE2 -0.35 -0.03 -0.10 -0.04 2.99 2.47 3mudA1 LYS 90 HE3 -0.08 0.00 -0.10 -0.04 2.99 2.77 3mudA1 GLU 91 H -0.13 -0.07 -0.25 -0.55 8.60 7.61 3mudA1 GLU 91 HA 0.03 0.23 0.75 -0.75 4.29 4.54 3mudA1 GLU 91 HB2 -0.03 -0.09 0.10 -0.04 2.09 2.03 3mudA1 GLU 91 HB3 0.00 0.08 0.03 -0.04 1.99 2.06 3mudA1 GLU 91 HG2 0.01 0.07 -0.02 -0.04 2.34 2.35 3mudA1 GLU 91 HG3 -0.03 -0.12 0.05 -0.04 2.34 2.20 3mudA1 SER 92 H -0.08 -0.03 0.01 -0.55 8.46 7.81 3mudA1 SER 92 HA 0.02 0.22 0.54 -0.75 4.49 4.51 3mudA1 SER 92 HB2 0.02 0.07 0.08 -0.04 3.95 4.08 3mudA1 SER 92 HB3 -0.01 0.03 0.07 -0.04 3.93 3.97 3mudA1 CYS 93 H -0.24 0.18 -0.24 -0.55 8.50 7.65 3mudA1 CYS 93 HA -0.51 0.15 0.29 -0.75 4.58 3.76 3mudA1 CYS 93 HB2 0.17 0.17 -0.11 -0.04 2.97 3.16 3mudA1 CYS 93 HB3 0.34 0.08 0.10 -0.04 2.97 3.44 3mudA1 TYR 94 H 0.04 -0.07 -0.27 -0.55 8.29 7.44 3mudA1 TYR 94 HA 0.20 0.22 0.83 -0.75 4.56 5.06 3mudA1 TYR 94 HB2 0.05 0.05 -0.01 -0.04 3.06 3.11 3mudA1 TYR 94 HB3 0.03 -0.13 0.09 -0.04 2.98 2.92 3mudA1 TYR 94 HD2 0.14 -0.04 -0.12 -0.04 7.15 7.09 3mudA1 TYR 94 HE2 -0.17 -0.02 -0.12 -0.04 6.85 6.49 3mudA1 PHE 95 H 0.24 0.94 0.44 -0.55 8.34 9.41 3mudA1 PHE 95 HA 0.14 0.25 1.02 -0.75 4.62 5.27 3mudA1 PHE 95 HB2 0.33 -0.02 -0.03 -0.04 3.15 3.39 3mudA1 PHE 95 HB3 0.27 -0.09 0.11 -0.04 3.06 3.31 3mudA1 PHE 95 HD2 -0.04 -0.08 -0.25 -0.04 7.28 6.87 3mudA1 PHE 95 HE2 -0.01 -0.02 -0.22 -0.04 7.38 7.09 3mudA1 PHE 95 HZ 0.07 0.03 -0.17 -0.04 7.32 7.21 3mudA1 PHE 96 H -0.73 0.61 0.35 -0.55 8.34 8.01 3mudA1 PHE 96 HA -0.25 0.19 0.73 -0.75 4.62 4.54 3mudA1 PHE 96 HB2 -0.24 0.08 0.17 -0.04 3.15 3.11 3mudA1 PHE 96 HB3 -0.65 -0.01 -0.08 -0.04 3.06 2.28 3mudA1 PHE 96 HD2 -0.22 0.01 -0.26 -0.04 7.28 6.76 3mudA1 PHE 96 HE2 -0.02 -0.01 -0.14 -0.04 7.38 7.18 3mudA1 PHE 96 HZ -0.03 0.01 -0.09 -0.04 7.32 7.17 3mudA1 PHE 97 H -0.26 0.58 0.38 -0.55 8.34 8.49 3mudA1 PHE 97 HA -0.42 0.27 1.05 -0.75 4.62 4.76 3mudA1 PHE 97 HB2 -0.59 0.13 0.06 -0.04 3.15 2.72 3mudA1 PHE 97 HB3 -0.21 -0.06 -0.08 -0.04 3.06 2.68 3mudA1 PHE 97 HD2 -0.07 -0.00 -0.25 -0.04 7.28 6.92 3mudA1 PHE 97 HE2 -0.20 0.00 -0.26 -0.04 7.38 6.88 3mudA1 PHE 97 HZ 0.12 0.03 -0.21 -0.04 7.32 7.22 3mudA1 GLU 98 H -0.16 0.57 0.39 -0.55 8.60 8.86 3mudA1 GLU 98 HA -0.22 0.12 1.10 -0.75 4.29 4.54 3mudA1 GLU 98 HB2 -0.09 -0.03 -0.01 -0.04 2.09 1.92 3mudA1 GLU 98 HB3 -0.12 0.08 -0.11 -0.04 1.99 1.80 3mudA1 GLU 98 HG2 0.02 -0.04 -0.31 -0.04 2.34 1.97 3mudA1 GLU 98 HG3 0.15 -0.06 -0.32 -0.04 2.34 2.08 3mudA1 LYS 99 H -0.55 0.60 0.37 -0.55 8.42 8.29 3mudA1 LYS 99 HA -0.19 0.28 1.01 -0.75 4.32 4.66 3mudA1 LYS 99 HB2 -0.19 -0.03 0.05 -0.04 1.87 1.65 3mudA1 LYS 99 HB3 -1.00 -0.04 0.12 -0.04 1.79 0.83 3mudA1 LYS 99 HG2 -0.19 0.05 -0.17 -0.04 1.46 1.11 3mudA1 LYS 99 HG3 -0.42 0.02 0.05 -0.04 1.46 1.06 3mudA1 LYS 99 HD2 0.15 -0.03 -0.04 -0.04 1.69 1.73 3mudA1 LYS 99 HD3 0.14 -0.02 -0.06 -0.04 1.68 1.71 3mudA1 LYS 99 HE2 -0.01 0.06 -0.03 -0.04 2.99 2.97 3mudA1 LYS 99 HE3 -0.20 -0.06 0.01 -0.04 2.99 2.69 3mudA1 ASN 100 H -0.22 0.74 0.35 -0.55 8.53 8.85 3mudA1 ASN 100 HA -0.09 0.06 0.98 -0.75 4.76 4.96 3mudA1 ASN 100 HB2 -0.11 0.01 0.09 -0.04 2.88 2.83 3mudA1 ASN 100 HB3 -0.06 0.10 -0.05 -0.04 2.79 2.74 3mudA1 ASN 100 HD21 -0.11 -0.12 -0.16 -0.04 7.03 6.60 3mudA1 ASN 100 HD22 -0.13 0.25 -0.19 -0.04 7.74 7.62 3mudA1 LEU 101 H -0.01 0.67 0.37 -0.55 8.37 8.85 3mudA1 LEU 101 HA -0.01 0.18 0.78 -0.75 4.35 4.55 3mudA1 LEU 101 HB2 0.05 -0.02 0.07 -0.04 1.64 1.69 3mudA1 LEU 101 HB3 0.04 -0.13 0.17 -0.04 1.64 1.68 3mudA1 LEU 101 HG 0.11 0.03 -0.16 -0.04 1.64 1.57 3mudA1 LEU 101 HD13 0.20 -0.01 -0.08 -0.04 0.93 1.00 3mudA1 LEU 101 HD23 0.10 0.03 -0.15 -0.04 0.89 0.83 3mudA1 LYS 102 H 0.01 0.09 0.14 -0.55 8.42 8.10 3mudA1 LYS 102 HA -0.01 0.09 0.34 -0.75 4.32 3.99 3mudA1 LYS 102 HB2 0.00 0.00 0.18 -0.04 1.87 2.02 3mudA1 LYS 102 HB3 0.00 -0.12 0.18 -0.04 1.79 1.81 3mudA1 LYS 102 HG2 -0.00 0.05 -0.06 -0.04 1.46 1.41 3mudA1 LYS 102 HG3 -0.00 0.01 0.05 -0.04 1.46 1.47 3mudA1 LYS 102 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.61 3mudA1 LYS 102 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.64 3mudA1 LYS 102 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 3mudA1 LYS 102 HE3 0.00 -0.03 0.04 -0.04 2.99 2.97 3mudA1 ASP 103 H 0.01 -0.03 0.00 -0.55 8.40 7.83 3mudA1 ASP 103 HA -0.00 0.27 0.89 -0.75 4.63 5.03 3mudA1 ASP 103 HB2 0.01 -0.04 0.03 -0.04 2.71 2.66 3mudA1 ASP 103 HB3 0.00 0.02 0.07 -0.04 2.70 2.75 3mudA1 VAL 104 H 0.02 -0.01 -0.09 -0.55 8.24 7.61 3mudA1 VAL 104 HA 0.01 0.23 0.89 -0.75 4.13 4.51 3mudA1 VAL 104 HB 0.04 0.06 0.12 -0.04 2.12 2.29 3mudA1 VAL 104 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 3mudA1 VAL 104 HG23 0.05 -0.03 -0.11 -0.04 0.95 0.82 3mudA1 SER 105 H 0.03 0.22 0.21 -0.55 8.46 8.38 3mudA1 SER 105 HA -0.01 0.24 1.03 -0.75 4.49 5.00 3mudA1 SER 105 HB2 0.00 -0.05 -0.02 -0.04 3.95 3.84 3mudA1 SER 105 HB3 -0.06 0.03 -0.03 -0.04 3.93 3.83 3mudA1 PHE 106 H -0.25 0.59 0.34 -0.55 8.34 8.47 3mudA1 PHE 106 HA -0.02 0.12 0.61 -0.75 4.62 4.57 3mudA1 PHE 106 HB2 -0.01 0.03 0.13 -0.04 3.15 3.26 3mudA1 PHE 106 HB3 -0.01 0.03 -0.07 -0.04 3.06 2.97 3mudA1 PHE 106 HD2 0.00 0.13 -0.22 -0.04 7.28 7.15 3mudA1 PHE 106 HE2 0.05 0.00 -0.09 -0.04 7.38 7.31 3mudA1 PHE 106 HZ 0.08 -0.02 -0.06 -0.04 7.32 7.27 3mudA1 ARG 107 H 0.13 0.16 0.13 -0.55 8.46 8.33 3mudA1 ARG 107 HA -0.09 0.07 0.52 -0.75 4.34 4.09 3mudA1 ARG 107 HB2 -0.01 -0.01 0.11 -0.04 1.90 1.95 3mudA1 ARG 107 HB3 0.01 0.03 0.09 -0.04 1.80 1.90 3mudA1 ARG 107 HG2 -0.09 0.03 -0.05 -0.04 1.67 1.52 3mudA1 ARG 107 HG3 -0.06 -0.02 -0.04 -0.04 1.67 1.50 3mudA1 ARG 107 HD2 -0.08 -0.01 -0.07 -0.04 3.22 3.01 3mudA1 ARG 107 HD3 -0.04 0.02 -0.06 -0.04 3.22 3.10 3mudA1 LEU 108 H -0.38 0.65 0.54 -0.55 8.37 8.63 3mudA1 LEU 108 HA 0.13 0.18 0.84 -0.75 4.35 4.75 3mudA1 LEU 108 HB2 -0.23 -0.04 -0.02 -0.04 1.64 1.31 3mudA1 LEU 108 HB3 -0.56 0.01 -0.08 -0.04 1.64 0.97 3mudA1 LEU 108 HG 0.09 -0.02 -0.10 -0.04 1.64 1.56 3mudA1 LEU 108 HD13 0.35 0.00 -0.03 -0.04 0.93 1.21 3mudA1 LEU 108 HD23 0.18 -0.02 -0.19 -0.04 0.89 0.82 3mudA1 GLY 109 H -0.86 0.33 0.29 -0.55 8.43 7.64 3mudA1 GLY 109 HA2 -0.12 0.10 0.36 -0.51 4.01 3.84 3mudA1 GLY 109 HA3 -0.39 0.05 0.33 -0.51 4.01 3.48 3mudA1 SER 110 H -0.21 0.30 0.16 -0.55 8.46 8.17 3mudA1 SER 110 HA -0.25 0.28 0.98 -0.75 4.49 4.75 3mudA1 SER 110 HB2 0.06 -0.04 0.03 -0.04 3.95 3.97 3mudA1 SER 110 HB3 0.20 0.04 -0.00 -0.04 3.93 4.12 3mudA1 PHE 111 H -0.02 0.82 0.37 -0.55 8.34 8.96 3mudA1 PHE 111 HA 0.17 0.13 0.81 -0.75 4.62 4.98 3mudA1 PHE 111 HB2 0.15 -0.03 -0.17 -0.04 3.15 3.06 3mudA1 PHE 111 HB3 0.11 0.04 -0.06 -0.04 3.06 3.11 3mudA1 PHE 111 HD2 0.01 0.05 -0.14 -0.04 7.28 7.16 3mudA1 PHE 111 HE2 0.19 0.01 -0.18 -0.04 7.38 7.37 3mudA1 PHE 111 HZ 0.48 0.03 -0.19 -0.04 7.32 7.60 3mudA1 ASN 112 H 0.29 0.16 0.16 -0.55 8.53 8.60 3mudA1 ASN 112 HA 0.33 0.28 0.95 -0.75 4.76 5.56 3mudA1 ASN 112 HB2 0.19 -0.05 0.21 -0.04 2.88 3.18 3mudA1 ASN 112 HB3 0.20 0.05 0.04 -0.04 2.79 3.03 3mudA1 ASN 112 HD21 0.12 0.00 -0.01 -0.04 7.03 7.10 3mudA1 ASN 112 HD22 0.13 -0.01 0.03 -0.04 7.74 7.85 3mudA1 LEU 113 H 0.40 0.79 0.17 -0.55 8.37 9.18 3mudA1 LEU 113 HA 0.19 0.21 0.72 -0.75 4.35 4.71 3mudA1 LEU 113 HB2 0.34 -0.02 0.01 -0.04 1.64 1.92 3mudA1 LEU 113 HB3 0.17 -0.02 -0.49 -0.04 1.64 1.26 3mudA1 LEU 113 HG 0.29 -0.01 -0.33 -0.04 1.64 1.55 3mudA1 LEU 113 HD13 -0.46 -0.00 -0.18 -0.04 0.93 0.25 3mudA1 LEU 113 HD23 -0.02 0.05 -0.25 -0.04 0.89 0.62 3mudA1 GLU 114 H 0.18 0.35 0.16 -0.55 8.60 8.74 3mudA1 GLU 114 HA 0.27 0.04 0.46 -0.75 4.29 4.29 3mudA1 GLU 114 HB2 0.10 0.01 0.14 -0.04 2.09 2.30 3mudA1 GLU 114 HB3 0.11 0.08 0.01 -0.04 1.99 2.15 3mudA1 GLU 114 HG2 0.12 0.01 0.03 -0.04 2.34 2.46 3mudA1 GLU 114 HG3 0.12 0.01 0.09 -0.04 2.34 2.52 3mudA1 LYS 115 H 0.29 0.13 0.23 -0.55 8.42 8.51 3mudA1 LYS 115 HA -0.29 0.14 0.73 -0.75 4.32 4.15 3mudA1 LYS 115 HB2 0.22 0.01 0.20 -0.04 1.87 2.26 3mudA1 LYS 115 HB3 0.02 -0.02 0.14 -0.04 1.79 1.89 3mudA1 LYS 115 HG2 -0.33 0.14 0.08 -0.04 1.46 1.31 3mudA1 LYS 115 HG3 -0.94 -0.06 0.09 -0.04 1.46 0.51 3mudA1 LYS 115 HD2 0.16 0.03 0.06 -0.04 1.69 1.90 3mudA1 LYS 115 HD3 -0.01 0.01 0.03 -0.04 1.68 1.66 3mudA1 LYS 115 HE2 -0.04 0.01 0.03 -0.04 2.99 2.95 3mudA1 LYS 115 HE3 -0.30 -0.05 0.07 -0.04 2.99 2.67 3mudA1 VAL 116 H -0.23 0.58 0.43 -0.55 8.24 8.47 3mudA1 VAL 116 HA -0.05 0.13 0.65 -0.75 4.13 4.11 3mudA1 VAL 116 HB -0.07 -0.13 0.08 -0.04 2.12 1.96 3mudA1 VAL 116 HG13 -0.04 0.04 -0.05 -0.04 0.97 0.88 3mudA1 VAL 116 HG23 -0.16 0.03 -0.13 -0.04 0.95 0.66 3mudA1 GLU 117 H -0.05 0.15 0.17 -0.55 8.60 8.33 3mudA1 GLU 117 HA -0.07 0.20 0.75 -0.75 4.29 4.42 3mudA1 GLU 117 HB2 -0.03 -0.02 0.08 -0.04 2.09 2.07 3mudA1 GLU 117 HB3 -0.03 0.02 0.13 -0.04 1.99 2.06 3mudA1 GLU 117 HG2 -0.02 0.01 0.05 -0.04 2.34 2.34 3mudA1 GLU 117 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 3mudA1 ASN 118 H -0.07 0.03 -0.19 -0.55 8.53 7.75 3mudA1 ASN 118 HA -0.07 0.26 0.89 -0.75 4.76 5.10 3mudA1 ASN 118 HB2 -0.05 -0.06 0.14 -0.04 2.88 2.87 3mudA1 ASN 118 HB3 -0.04 0.09 -0.03 -0.04 2.79 2.76 3mudA1 ASN 118 HD21 -0.04 0.06 -0.04 -0.04 7.03 6.97 3mudA1 ASN 118 HD22 -0.04 0.03 -0.01 -0.04 7.74 7.68 3mudA1 PRO 119 HA -0.13 0.02 0.24 -0.51 4.44 4.06 3mudA1 PRO 119 HB2 -0.21 0.33 0.00 -0.04 2.28 2.35 3mudA1 PRO 119 HB3 -0.26 -0.16 0.13 -0.04 2.02 1.70 3mudA1 PRO 119 HG2 -0.18 -0.00 0.11 -0.04 2.03 1.91 3mudA1 PRO 119 HG3 -0.22 0.11 0.10 -0.04 2.03 1.98 3mudA1 PRO 119 HD2 -0.11 0.29 -0.17 -0.04 3.68 3.65 3mudA1 PRO 119 HD3 -0.14 0.25 -0.36 -0.04 3.65 3.36 3mudA1 ALA 120 H -0.10 0.19 -0.12 -0.55 8.40 7.82 3mudA1 ALA 120 HA -0.06 0.12 0.36 -0.75 4.34 4.00 3mudA1 ALA 120 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 3mudA1 GLU 121 H -0.06 0.09 -0.27 -0.55 8.60 7.82 3mudA1 GLU 121 HA -0.04 0.06 0.46 -0.75 4.29 4.03 3mudA1 GLU 121 HB2 -0.04 0.00 0.07 -0.04 2.09 2.08 3mudA1 GLU 121 HB3 -0.04 0.07 0.09 -0.04 1.99 2.07 3mudA1 GLU 121 HG2 -0.03 0.01 -0.21 -0.04 2.34 2.06 3mudA1 GLU 121 HG3 -0.03 -0.00 0.03 -0.04 2.34 2.29 3mudA1 VAL 122 H -0.06 0.52 -0.15 -0.55 8.24 7.99 3mudA1 VAL 122 HA -0.05 0.03 0.40 -0.75 4.13 3.75 3mudA1 VAL 122 HB -0.07 0.08 0.07 -0.04 2.12 2.16 3mudA1 VAL 122 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.68 3mudA1 VAL 122 HG23 -0.06 0.03 -0.05 -0.04 0.95 0.82 3mudA1 ILE 123 H -0.06 0.68 -0.12 -0.55 8.25 8.20 3mudA1 ILE 123 HA -0.05 0.00 0.38 -0.75 4.18 3.76 3mudA1 ILE 123 HB -0.04 0.09 0.11 -0.04 1.89 2.02 3mudA1 ILE 123 HG12 -0.01 -0.08 -0.10 -0.04 1.49 1.25 3mudA1 ILE 123 HG13 -0.04 -0.05 -0.12 -0.04 1.21 0.96 3mudA1 ILE 123 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.74 3mudA1 ILE 123 HD13 -0.04 0.01 -0.45 -0.04 0.88 0.36 3mudA1 ARG 124 H -0.04 0.63 -0.11 -0.55 8.46 8.39 3mudA1 ARG 124 HA -0.03 0.02 0.39 -0.75 4.34 3.97 3mudA1 ARG 124 HB2 -0.03 0.08 0.16 -0.04 1.90 2.07 3mudA1 ARG 124 HB3 -0.02 -0.04 0.01 -0.04 1.80 1.70 3mudA1 ARG 124 HG2 -0.02 -0.04 0.02 -0.04 1.67 1.60 3mudA1 ARG 124 HG3 -0.03 0.18 0.04 -0.04 1.67 1.82 3mudA1 ARG 124 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 3mudA1 ARG 124 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 3mudA1 GLU 125 H -0.03 0.53 -0.22 -0.55 8.60 8.33 3mudA1 GLU 125 HA -0.01 0.00 0.40 -0.75 4.29 3.93 3mudA1 GLU 125 HB2 -0.03 0.08 0.11 -0.04 2.09 2.21 3mudA1 GLU 125 HB3 -0.03 0.07 0.09 -0.04 1.99 2.08 3mudA1 GLU 125 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 3mudA1 GLU 125 HG3 -0.03 -0.01 -0.03 -0.04 2.34 2.23 3mudA1 LEU 126 H -0.04 0.55 -0.22 -0.55 8.37 8.12 3mudA1 LEU 126 HA -0.01 0.01 0.42 -0.75 4.35 4.01 3mudA1 LEU 126 HB2 -0.06 0.04 0.07 -0.04 1.64 1.65 3mudA1 LEU 126 HB3 -0.07 0.14 0.14 -0.04 1.64 1.81 3mudA1 LEU 126 HG -0.06 -0.04 -0.01 -0.04 1.64 1.49 3mudA1 LEU 126 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.71 3mudA1 LEU 126 HD23 -0.16 -0.00 -0.27 -0.04 0.89 0.41 3mudA1 ILE 127 H -0.04 0.49 -0.19 -0.55 8.25 7.97 3mudA1 ILE 127 HA -0.05 0.02 0.43 -0.75 4.18 3.83 3mudA1 ILE 127 HB -0.03 0.10 0.16 -0.04 1.89 2.07 3mudA1 ILE 127 HG12 -0.08 -0.04 0.01 -0.04 1.49 1.34 3mudA1 ILE 127 HG13 -0.07 0.13 0.06 -0.04 1.21 1.29 3mudA1 ILE 127 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.76 3mudA1 ILE 127 HD13 -0.04 -0.02 -0.05 -0.04 0.88 0.73 3mudA1 CYS 128 H -0.01 0.65 -0.04 -0.55 8.50 8.56 3mudA1 CYS 128 HA -0.02 -0.01 0.46 -0.75 4.58 4.25 3mudA1 CYS 128 HB2 0.01 0.12 0.19 -0.04 2.97 3.25 3mudA1 CYS 128 HB3 -0.00 -0.04 -0.02 -0.04 2.97 2.87 3mudA1 TYR 129 H 0.10 0.62 -0.20 -0.55 8.29 8.26 3mudA1 TYR 129 HA -0.05 -0.01 0.47 -0.75 4.56 4.22 3mudA1 TYR 129 HB2 -0.06 0.01 0.09 -0.04 3.06 3.07 3mudA1 TYR 129 HB3 -0.06 0.18 0.14 -0.04 2.98 3.20 3mudA1 TYR 129 HD2 -0.06 0.02 -0.10 -0.04 7.15 6.97 3mudA1 TYR 129 HE2 -0.07 0.02 -0.04 -0.04 6.85 6.72 3mudA1 CYS 130 H 0.04 0.49 -0.14 -0.55 8.50 8.35 3mudA1 CYS 130 HA -0.11 0.01 0.48 -0.75 4.58 4.20 3mudA1 CYS 130 HB2 -0.04 0.15 0.21 -0.04 2.97 3.24 3mudA1 CYS 130 HB3 -0.05 -0.06 0.04 -0.04 2.97 2.86 3mudA1 LEU 131 H -0.07 0.59 -0.11 -0.55 8.37 8.24 3mudA1 LEU 131 HA -0.07 0.01 0.46 -0.75 4.35 4.00 3mudA1 LEU 131 HB2 -0.05 0.08 0.17 -0.04 1.64 1.79 3mudA1 LEU 131 HB3 -0.05 -0.06 0.05 -0.04 1.64 1.54 3mudA1 LEU 131 HG -0.04 0.24 0.02 -0.04 1.64 1.82 3mudA1 LEU 131 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.80 3mudA1 LEU 131 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 3mudA1 ASP 132 H -0.12 0.79 0.03 -0.55 8.40 8.54 3mudA1 ASP 132 HA -0.09 -0.01 0.56 -0.75 4.63 4.33 3mudA1 ASP 132 HB2 -0.19 0.09 0.18 -0.04 2.71 2.75 3mudA1 ASP 132 HB3 -0.12 -0.05 0.03 -0.04 2.70 2.51 3mudA1 THR 133 H -0.35 0.68 -0.13 -0.55 8.28 7.94 3mudA1 THR 133 HA -0.23 -0.00 0.52 -0.75 4.39 3.91 3mudA1 THR 133 HB -0.27 0.12 0.21 -0.04 4.32 4.34 3mudA1 THR 133 HG23 -0.12 -0.02 -0.02 -0.04 1.22 1.01 3mudA1 THR 134 H -0.13 0.57 -0.12 -0.55 8.28 8.05 3mudA1 THR 134 HA -0.06 0.00 0.51 -0.75 4.39 4.08 3mudA1 THR 134 HB -0.06 0.11 0.19 -0.04 4.32 4.51 3mudA1 THR 134 HG23 -0.04 -0.02 -0.05 -0.04 1.22 1.07 3mudA1 ALA 135 H -0.08 0.60 -0.06 -0.55 8.40 8.32 3mudA1 ALA 135 HA -0.04 -0.00 0.52 -0.75 4.34 4.06 3mudA1 ALA 135 HB3 -0.05 0.02 0.14 -0.04 1.41 1.48 3mudA1 LYS 248 H -0.08 0.62 -0.11 -0.55 8.42 8.29 3mudA1 LYS 248 HA -0.04 -0.01 0.49 -0.75 4.32 4.00 3mudA1 LYS 248 HB2 -0.08 0.05 0.16 -0.04 1.87 1.96 3mudA1 LYS 248 HB3 -0.09 0.13 0.21 -0.04 1.79 2.01 3mudA1 LYS 248 HG2 -0.04 -0.04 -0.11 -0.04 1.46 1.22 3mudA1 LYS 248 HG3 -0.04 -0.04 0.06 -0.04 1.46 1.39 3mudA1 LYS 248 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 3mudA1 LYS 248 HD3 -0.07 0.02 0.02 -0.04 1.68 1.60 3mudA1 LYS 248 HE2 -0.05 0.00 0.02 -0.04 2.99 2.92 3mudA1 LYS 248 HE3 -0.07 0.06 0.03 -0.04 2.99 2.97 3mudA1 ASN 249 H -0.06 0.70 -0.01 -0.55 8.53 8.61 3mudA1 ASN 249 HA -0.03 0.00 0.53 -0.75 4.76 4.51 3mudA1 ASN 249 HB2 -0.04 0.10 0.19 -0.04 2.88 3.08 3mudA1 ASN 249 HB3 -0.03 -0.06 0.03 -0.04 2.79 2.70 3mudA1 ASN 249 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.92 3mudA1 ASN 249 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.61 3mudA1 GLU 250 H -0.03 0.64 -0.12 -0.55 8.60 8.53 3mudA1 GLU 250 HA -0.02 0.01 0.57 -0.75 4.29 4.09 3mudA1 GLU 250 HB2 -0.03 0.14 0.22 -0.04 2.09 2.37 3mudA1 GLU 250 HB3 -0.02 -0.07 0.05 -0.04 1.99 1.91 3mudA1 GLU 250 HG2 -0.02 -0.06 0.06 -0.04 2.34 2.28 3mudA1 GLU 250 HG3 -0.03 0.11 0.09 -0.04 2.34 2.47 3mudA1 LYS 251 H -0.03 0.59 -0.08 -0.55 8.42 8.35 3mudA1 LYS 251 HA -0.02 -0.01 0.53 -0.75 4.32 4.08 3mudA1 LYS 251 HB2 -0.02 0.03 0.16 -0.04 1.87 1.99 3mudA1 LYS 251 HB3 -0.03 0.17 0.22 -0.04 1.79 2.11 3mudA1 LYS 251 HG2 -0.02 0.01 -0.00 -0.04 1.46 1.41 3mudA1 LYS 251 HG3 -0.02 -0.07 -0.09 -0.04 1.46 1.23 3mudA1 LYS 251 HD2 -0.02 0.02 0.04 -0.04 1.69 1.69 3mudA1 LYS 251 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.64 3mudA1 LYS 251 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 3mudA1 LYS 251 HE3 -0.01 -0.06 0.05 -0.04 2.99 2.93 3mudA1 SER 252 H -0.02 0.55 -0.12 -0.55 8.46 8.32 3mudA1 SER 252 HA -0.01 -0.01 0.43 -0.75 4.49 4.14 3mudA1 SER 252 HB2 -0.02 0.13 0.22 -0.04 3.95 4.24 3mudA1 SER 252 HB3 -0.01 -0.06 0.03 -0.04 3.93 3.85 3mudA1 ILE 253 H -0.01 0.52 -0.21 -0.55 8.25 8.00 3mudA1 ILE 253 HA -0.01 -0.00 0.49 -0.75 4.18 3.90 3mudA1 ILE 253 HB -0.01 0.13 0.24 -0.04 1.89 2.21 3mudA1 ILE 253 HG12 -0.01 -0.07 0.06 -0.04 1.49 1.44 3mudA1 ILE 253 HG13 -0.01 0.12 0.10 -0.04 1.21 1.38 3mudA1 ILE 253 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 3mudA1 ILE 253 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.80 3mudA1 ASP 254 H -0.01 0.53 -0.12 -0.55 8.40 8.25 3mudA1 ASP 254 HA -0.00 0.01 0.51 -0.75 4.63 4.39 3mudA1 ASP 254 HB2 -0.01 0.12 0.22 -0.04 2.71 3.00 3mudA1 ASP 254 HB3 -0.01 -0.06 0.04 -0.04 2.70 2.63 3mudA1 ASP 255 H -0.01 0.68 -0.01 -0.55 8.40 8.51 3mudA1 ASP 255 HA -0.01 -0.00 0.47 -0.75 4.63 4.33 3mudA1 ASP 255 HB2 -0.01 0.12 0.18 -0.04 2.71 2.96 3mudA1 ASP 255 HB3 -0.01 -0.06 0.03 -0.04 2.70 2.62 3mudA1 LEU 256 H -0.01 0.58 -0.16 -0.55 8.37 8.24 3mudA1 LEU 256 HA -0.00 0.02 0.53 -0.75 4.35 4.13 3mudA1 LEU 256 HB2 -0.00 0.12 0.20 -0.04 1.64 1.92 3mudA1 LEU 256 HB3 0.00 -0.06 0.02 -0.04 1.64 1.57 3mudA1 LEU 256 HG -0.01 0.04 0.07 -0.04 1.64 1.71 3mudA1 LEU 256 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.84 3mudA1 LEU 256 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 3mudA1 GLU 257 H 0.00 0.63 -0.04 -0.55 8.60 8.64 3mudA1 GLU 257 HA 0.01 -0.01 0.52 -0.75 4.29 4.06 3mudA1 GLU 257 HB2 0.00 0.16 0.25 -0.04 2.09 2.46 3mudA1 GLU 257 HB3 0.00 -0.06 0.03 -0.04 1.99 1.92 3mudA1 GLU 257 HG2 0.00 -0.07 0.08 -0.04 2.34 2.32 3mudA1 GLU 257 HG3 0.00 0.08 0.12 -0.04 2.34 2.51 3mudA1 GLU 258 H 0.01 0.53 -0.20 -0.55 8.60 8.39 3mudA1 GLU 258 HA 0.03 0.02 0.65 -0.75 4.29 4.23 3mudA1 GLU 258 HB2 0.02 -0.06 0.12 -0.04 2.09 2.13 3mudA1 GLU 258 HB3 0.01 0.14 0.14 -0.04 1.99 2.24 3mudA1 GLU 258 HG2 -0.00 0.14 0.13 -0.04 2.34 2.57 3mudA1 GLU 258 HG3 0.00 -0.04 -0.26 -0.04 2.34 2.00 3mudA1 LYS 259 H 0.01 0.44 -0.16 -0.55 8.42 8.16 3mudA1 LYS 259 HA 0.02 0.02 0.65 -0.75 4.32 4.25 3mudA1 LYS 259 HB2 0.00 0.14 0.28 -0.04 1.87 2.25 3mudA1 LYS 259 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 3mudA1 LYS 259 HG2 -0.04 -0.06 0.08 -0.04 1.46 1.39 3mudA1 LYS 259 HG3 -0.03 0.08 0.08 -0.04 1.46 1.55 3mudA1 LYS 259 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.64 3mudA1 LYS 259 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 3mudA1 LYS 259 HE2 -0.04 -0.03 0.00 -0.04 2.99 2.88 3mudA1 LYS 259 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.90 3mudA1 VAL 260 H 0.02 0.58 -0.06 -0.55 8.24 8.24 3mudA1 VAL 260 HA 0.03 0.01 0.48 -0.75 4.13 3.90 3mudA1 VAL 260 HB 0.02 0.19 0.19 -0.04 2.12 2.48 3mudA1 VAL 260 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 3mudA1 VAL 260 HG23 0.01 0.06 0.06 -0.04 0.95 1.05 3mudA1 ALA 261 H 0.04 0.38 -0.25 -0.55 8.40 8.03 3mudA1 ALA 261 HA 0.02 0.02 0.41 -0.75 4.34 4.04 3mudA1 ALA 261 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 3mudA1 HIS 262 H 0.13 0.58 -0.10 -0.55 8.41 8.48 3mudA1 HIS 262 HA 0.00 0.01 0.53 -0.75 4.63 4.41 3mudA1 HIS 262 HB2 0.00 0.10 0.19 -0.04 3.26 3.51 3mudA1 HIS 262 HB3 0.00 0.09 0.20 -0.04 3.20 3.46 3mudA1 HIS 262 HD2 0.00 0.00 0.04 -0.04 6.97 6.96 3mudA1 HIS 262 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 3mudA1 ALA 263 H 0.11 0.57 -0.14 -0.55 8.40 8.39 3mudA1 ALA 263 HA 0.07 0.02 0.48 -0.75 4.34 4.15 3mudA1 ALA 263 HB3 0.06 0.03 0.11 -0.04 1.41 1.57 3mudA1 LYS 264 H 0.02 0.61 -0.07 -0.55 8.42 8.42 3mudA1 LYS 264 HA 0.01 0.00 0.56 -0.75 4.32 4.14 3mudA1 LYS 264 HB2 0.01 0.14 0.18 -0.04 1.87 2.16 3mudA1 LYS 264 HB3 0.00 0.13 0.16 -0.04 1.79 2.04 3mudA1 LYS 264 HG2 -0.00 -0.05 -0.09 -0.04 1.46 1.28 3mudA1 LYS 264 HG3 0.00 -0.03 0.07 -0.04 1.46 1.46 3mudA1 LYS 264 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 3mudA1 LYS 264 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 3mudA1 LYS 264 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3mudA1 LYS 264 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 3mudA1 GLU 265 H -0.04 0.53 -0.20 -0.55 8.60 8.34 3mudA1 GLU 265 HA -0.03 0.00 0.54 -0.75 4.29 4.05 3mudA1 GLU 265 HB2 -0.05 0.05 0.13 -0.04 2.09 2.19 3mudA1 GLU 265 HB3 -0.13 0.11 0.19 -0.04 1.99 2.11 3mudA1 GLU 265 HG2 -0.07 0.00 0.00 -0.04 2.34 2.24 3mudA1 GLU 265 HG3 -0.08 -0.04 -0.11 -0.04 2.34 2.08 3mudA1 GLU 266 H -0.12 0.60 -0.03 -0.55 8.60 8.50 3mudA1 GLU 266 HA -0.08 -0.00 0.48 -0.75 4.29 3.94 3mudA1 GLU 266 HB2 -0.13 0.03 0.15 -0.04 2.09 2.10 3mudA1 GLU 266 HB3 -0.03 0.10 0.21 -0.04 1.99 2.24 3mudA1 GLU 266 HG2 -0.01 -0.01 -0.20 -0.04 2.34 2.08 3mudA1 GLU 266 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.29 3mudA1 ASN 267 H 0.00 0.55 -0.22 -0.55 8.53 8.32 3mudA1 ASN 267 HA 0.04 0.00 0.46 -0.75 4.76 4.50 3mudA1 ASN 267 HB2 0.04 0.09 0.16 -0.04 2.88 3.13 3mudA1 ASN 267 HB3 0.05 0.12 0.18 -0.04 2.79 3.09 3mudA1 ASN 267 HD21 0.18 -0.03 -0.04 -0.04 7.03 7.10 3mudA1 ASN 267 HD22 0.11 0.05 -0.19 -0.04 7.74 7.66 3mudA1 LEU 268 H 0.02 0.60 -0.05 -0.55 8.37 8.41 3mudA1 LEU 268 HA 0.08 -0.02 0.44 -0.75 4.35 4.09 3mudA1 LEU 268 HB2 0.01 0.07 0.17 -0.04 1.64 1.85 3mudA1 LEU 268 HB3 0.00 0.09 0.23 -0.04 1.64 1.92 3mudA1 LEU 268 HG 0.01 -0.03 -0.16 -0.04 1.64 1.42 3mudA1 LEU 268 HD13 0.00 -0.02 0.04 -0.04 0.93 0.92 3mudA1 LEU 268 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 3mudA1 ASN 269 H -0.00 0.73 -0.11 -0.55 8.53 8.60 3mudA1 ASN 269 HA 0.00 -0.03 0.42 -0.75 4.76 4.40 3mudA1 ASN 269 HB2 -0.02 0.13 0.17 -0.04 2.88 3.12 3mudA1 ASN 269 HB3 -0.02 -0.06 0.05 -0.04 2.79 2.71 3mudA1 ASN 269 HD21 -0.05 -0.06 -0.05 -0.04 7.03 6.83 3mudA1 ASN 269 HD22 -0.05 -0.03 -0.02 -0.04 7.74 7.60 3mudA1 MET 270 H -0.01 0.50 -0.15 -0.55 8.47 8.26 3mudA1 MET 270 HA -0.04 0.01 0.53 -0.75 4.52 4.25 3mudA1 MET 270 HB2 -0.08 0.18 0.22 -0.04 2.15 2.43 3mudA1 MET 270 HB3 -0.15 -0.06 0.03 -0.04 2.03 1.81 3mudA1 MET 270 HG2 -0.05 -0.06 0.07 -0.04 2.63 2.56 3mudA1 MET 270 HG3 -0.03 0.12 0.09 -0.04 2.56 2.70 3mudA1 MET 270 HE3 -0.02 0.03 -0.05 -0.04 2.10 2.02 3mudA1 HIS 271 H 0.07 0.52 -0.05 -0.55 8.41 8.40 3mudA1 HIS 271 HA -0.01 -0.00 0.53 -0.75 4.63 4.40 3mudA1 HIS 271 HB2 -0.01 0.15 0.20 -0.04 3.26 3.57 3mudA1 HIS 271 HB3 -0.01 -0.05 0.03 -0.04 3.20 3.13 3mudA1 HIS 271 HD2 -0.01 0.17 -0.04 -0.04 6.97 7.06 3mudA1 HIS 271 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.70 3mudA1 GLN 272 H 0.07 0.69 -0.02 -0.55 8.47 8.66 3mudA1 GLN 272 HA 0.04 -0.00 0.51 -0.75 4.36 4.15 3mudA1 GLN 272 HB2 0.02 0.12 0.17 -0.04 2.15 2.42 3mudA1 GLN 272 HB3 0.01 -0.05 0.03 -0.04 2.02 1.97 3mudA1 GLN 272 HG2 0.02 -0.05 0.03 -0.04 2.40 2.35 3mudA1 GLN 272 HG3 0.03 0.11 0.03 -0.04 2.39 2.52 3mudA1 GLN 272 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.88 3mudA1 GLN 272 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 3mudA1 MET 273 H 0.00 0.58 -0.16 -0.55 8.47 8.35 3mudA1 MET 273 HA -0.00 -0.01 0.45 -0.75 4.52 4.21 3mudA1 MET 273 HB2 -0.01 0.03 0.15 -0.04 2.15 2.28 3mudA1 MET 273 HB3 -0.02 0.16 0.23 -0.04 2.03 2.36 3mudA1 MET 273 HG2 -0.01 -0.06 0.05 -0.04 2.63 2.56 3mudA1 MET 273 HG3 -0.01 -0.02 0.02 -0.04 2.56 2.51 3mudA1 MET 273 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 3mudA1 LEU 274 H -0.02 0.54 -0.07 -0.55 8.37 8.27 3mudA1 LEU 274 HA -0.01 0.01 0.53 -0.75 4.35 4.12 3mudA1 LEU 274 HB2 -0.00 0.10 0.21 -0.04 1.64 1.90 3mudA1 LEU 274 HB3 -0.00 -0.05 0.07 -0.04 1.64 1.61 3mudA1 LEU 274 HG -0.08 0.26 0.13 -0.04 1.64 1.92 3mudA1 LEU 274 HD13 -0.14 -0.02 -0.00 -0.04 0.93 0.73 3mudA1 LEU 274 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.81 3mudA1 ASP 275 H 0.03 0.62 -0.08 -0.55 8.40 8.42 3mudA1 ASP 275 HA 0.02 0.00 0.43 -0.75 4.63 4.32 3mudA1 ASP 275 HB2 0.02 0.10 0.19 -0.04 2.71 2.98 3mudA1 ASP 275 HB3 0.02 -0.05 0.02 -0.04 2.70 2.65 3mudA1 GLN 276 H 0.01 0.62 -0.06 -0.55 8.47 8.49 3mudA1 GLN 276 HA 0.00 0.02 0.54 -0.75 4.36 4.17 3mudA1 GLN 276 HB2 0.00 -0.00 0.12 -0.04 2.15 2.23 3mudA1 GLN 276 HB3 0.00 0.11 0.16 -0.04 2.02 2.26 3mudA1 GLN 276 HG2 0.00 -0.01 -0.02 -0.04 2.40 2.33 3mudA1 GLN 276 HG3 0.00 -0.02 -0.19 -0.04 2.39 2.14 3mudA1 GLN 276 HE21 0.00 0.00 0.00 -0.04 6.97 6.93 3mudA1 GLN 276 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 3mudA1 THR 277 H 0.00 0.53 -0.18 -0.55 8.28 8.08 3mudA1 THR 277 HA -0.00 -0.00 0.44 -0.75 4.39 4.08 3mudA1 THR 277 HB -0.00 0.13 0.25 -0.04 4.32 4.66 3mudA1 THR 277 HG23 -0.00 -0.03 -0.06 -0.04 1.22 1.09 3mudA1 LEU 278 H 0.00 0.64 -0.02 -0.55 8.37 8.44 3mudA1 LEU 278 HA 0.00 -0.01 0.39 -0.75 4.35 3.98 3mudA1 LEU 278 HB2 0.01 0.05 0.15 -0.04 1.64 1.80 3mudA1 LEU 278 HB3 0.01 0.09 0.15 -0.04 1.64 1.84 3mudA1 LEU 278 HG 0.01 0.01 -0.11 -0.04 1.64 1.50 3mudA1 LEU 278 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 3mudA1 LEU 278 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 3mudA1 LEU 279 H 0.00 0.53 -0.20 -0.55 8.37 8.16 3mudA1 LEU 279 HA 0.00 -0.01 0.40 -0.75 4.35 3.99 3mudA1 LEU 279 HB2 0.00 0.22 0.23 -0.04 1.64 2.06 3mudA1 LEU 279 HB3 0.00 0.12 0.14 -0.04 1.64 1.86 3mudA1 LEU 279 HG 0.00 -0.03 0.02 -0.04 1.64 1.60 3mudA1 LEU 279 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 3mudA1 LEU 279 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 3mudA1 GLU 280 H 0.00 0.55 -0.16 -0.55 8.60 8.44 3mudA1 GLU 280 HA 0.00 0.01 0.37 -0.75 4.29 3.92 3mudA1 GLU 280 HB2 -0.00 0.09 0.18 -0.04 2.09 2.32 3mudA1 GLU 280 HB3 -0.00 -0.07 0.02 -0.04 1.99 1.90 3mudA1 GLU 280 HG2 0.00 -0.06 0.02 -0.04 2.34 2.26 3mudA1 GLU 280 HG3 0.00 0.31 0.11 -0.04 2.34 2.72 3mudA1 LEU 281 H 0.00 0.71 -0.00 -0.55 8.37 8.53 3mudA1 LEU 281 HA 0.00 -0.04 0.48 -0.75 4.35 4.04 3mudA1 LEU 281 HB2 0.00 0.10 0.17 -0.04 1.64 1.87 3mudA1 LEU 281 HB3 0.00 -0.06 0.03 -0.04 1.64 1.58 3mudA1 LEU 281 HG -0.00 0.09 0.05 -0.04 1.64 1.75 3mudA1 LEU 281 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.79 3mudA1 LEU 281 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.85 3mudA1 ASN 282 H 0.00 0.60 -0.22 -0.55 8.53 8.36 3mudA1 ASN 282 HA 0.00 0.01 0.45 -0.75 4.76 4.47 3mudA1 ASN 282 HB2 0.00 0.12 0.14 -0.04 2.88 3.10 3mudA1 ASN 282 HB3 0.00 -0.08 0.11 -0.04 2.79 2.78 3mudA1 ASN 282 HD21 0.00 -0.09 -0.04 -0.04 7.03 6.86 3mudA1 ASN 282 HD22 0.00 -0.02 -0.07 -0.04 7.74 7.60 3mudA1 ASN 283 H 0.00 0.33 -0.57 -0.55 8.53 7.75 3mudA1 ASN 283 HA 0.00 0.12 0.87 -0.75 4.76 5.00 3mudA1 ASN 283 HB2 0.00 0.08 0.12 -0.04 2.88 3.04 3mudA1 ASN 283 HB3 0.00 -0.11 0.16 -0.04 2.79 2.80 3mudA1 ASN 283 HD21 0.00 -0.08 -0.04 -0.04 7.03 6.87 3mudA1 ASN 283 HD22 0.00 -0.06 -0.04 -0.04 7.74 7.61 3mudA1 MET 284 H 0.00 0.38 -0.26 -0.55 8.47 8.05 3mudA1 MET 284 HA 0.00 0.19 0.77 -0.75 4.52 4.73 3mudA1 MET 284 HB2 -0.00 -0.06 0.07 -0.04 2.15 2.11 3mudA1 MET 284 HB3 -0.00 0.02 -0.07 -0.04 2.03 1.94 3mudA1 MET 284 HG2 0.00 0.19 0.19 -0.04 2.63 2.97 3mudA1 MET 284 HG3 -0.00 -0.03 0.10 -0.04 2.56 2.59 3mudA1 MET 284 HE3 -0.00 -0.01 -0.19 -0.04 2.10 1.86