============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 3 0.900 -72.328 9.692 -24.321 -99.200 -91.000 HIS 4 0.900 -73.425 13.894 -19.254 -99.200 -91.000 HIS 5 0.900 -78.537 13.914 -24.993 -99.200 -91.000 HIS 6 0.900 -79.560 10.312 -27.031 -99.200 -91.000 HIS 7 0.900 -80.702 6.319 -19.361 -99.200 -91.000 HIS 8 0.900 -79.421 5.546 -27.440 -99.200 -91.000 TRP 23 1.040 -55.003 4.794 -31.244 -99.200 -91.000 TRP6 23 1.020 -57.069 3.918 -30.494 -99.200 -91.000 TYR 28 0.840 -55.743 -3.322 -36.088 -99.200 -91.000 TYR 40 0.840 -65.143 2.514 -28.700 -99.200 -91.000 HIS 48 0.900 -45.554 -1.586 -14.666 -99.200 -91.000 TYR 53 0.840 -56.151 7.939 -15.016 -99.200 -91.000 PHE 55 1.000 -54.523 -0.462 -7.184 -99.200 -91.000 TYR 57 0.840 -60.832 3.003 -16.757 -99.200 -91.000 HIS 78 0.900 -46.258 -6.086 -13.843 -99.200 -91.000 PHE 143 1.000 -79.634 -8.559 -19.750 -99.200 -91.000 HIS 144 0.900 -78.201 -5.889 -23.521 -99.200 -91.000 HIS 148 0.900 -75.474 -15.153 -28.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xmpC1 SER -7 HA 0.02 -0.13 0.24 -0.75 4.49 3.86 1xmpC1 SER -7 HB2 0.03 -0.04 0.05 -0.04 3.95 3.95 1xmpC1 SER -7 HB3 0.03 -0.03 0.07 -0.04 3.93 3.96 1xmpC1 SER -6 H 0.01 0.02 0.10 -0.55 8.46 8.05 1xmpC1 SER -6 HA -0.19 0.15 0.54 -0.75 4.49 4.24 1xmpC1 SER -6 HB2 -0.32 -0.12 0.15 -0.04 3.95 3.63 1xmpC1 SER -6 HB3 -0.02 0.06 0.11 -0.04 3.93 4.04 1xmpC1 HIS -5 H -0.71 0.14 0.12 -0.55 8.41 7.42 1xmpC1 HIS -5 HA -0.24 0.14 0.66 -0.75 4.63 4.45 1xmpC1 HIS -5 HB2 -0.17 -0.03 0.16 -0.04 3.26 3.18 1xmpC1 HIS -5 HB3 -0.09 0.13 -0.08 -0.04 3.20 3.12 1xmpC1 HIS -5 HD2 -0.10 0.07 -0.03 -0.04 6.97 6.86 1xmpC1 HIS -5 HE1 -0.10 -0.08 -0.05 -0.04 7.75 7.47 1xmpC1 HIS -4 H -0.28 0.09 0.03 -0.55 8.41 7.71 1xmpC1 HIS -4 HA -0.01 0.15 0.44 -0.75 4.63 4.46 1xmpC1 HIS -4 HB2 0.02 -0.02 0.00 -0.04 3.26 3.22 1xmpC1 HIS -4 HB3 0.01 0.07 0.02 -0.04 3.20 3.25 1xmpC1 HIS -4 HD2 -0.03 0.08 0.03 -0.04 6.97 6.99 1xmpC1 HIS -4 HE1 -0.06 0.01 0.02 -0.04 7.75 7.69 1xmpC1 HIS -3 H 0.14 0.02 -0.43 -0.55 8.41 7.60 1xmpC1 HIS -3 HA -0.11 0.15 0.48 -0.75 4.63 4.39 1xmpC1 HIS -3 HB2 -0.23 0.02 0.08 -0.04 3.26 3.10 1xmpC1 HIS -3 HB3 -0.11 -0.02 0.01 -0.04 3.20 3.04 1xmpC1 HIS -3 HD2 -0.59 -0.01 -0.11 -0.04 6.97 6.22 1xmpC1 HIS -3 HE1 -0.02 0.29 0.05 -0.04 7.75 8.03 1xmpC1 HIS -2 H -0.28 0.50 -0.47 -0.55 8.41 7.61 1xmpC1 HIS -2 HA -0.17 0.15 0.94 -0.75 4.63 4.81 1xmpC1 HIS -2 HB2 -0.43 0.10 0.15 -0.04 3.26 3.03 1xmpC1 HIS -2 HB3 -0.86 -0.08 0.00 -0.04 3.20 2.21 1xmpC1 HIS -2 HD2 -0.40 0.03 -0.02 -0.04 6.97 6.54 1xmpC1 HIS -2 HE1 0.13 -0.00 -0.04 -0.04 7.75 7.79 1xmpC1 HIS -1 H -0.15 0.20 0.06 -0.55 8.41 7.97 1xmpC1 HIS -1 HA 0.04 0.13 0.33 -0.75 4.63 4.38 1xmpC1 HIS -1 HB2 0.10 -0.04 0.10 -0.04 3.26 3.38 1xmpC1 HIS -1 HB3 0.06 0.07 0.07 -0.04 3.20 3.36 1xmpC1 HIS -1 HD2 0.07 -0.02 0.04 -0.04 6.97 7.02 1xmpC1 HIS -1 HE1 0.04 0.01 0.00 -0.04 7.75 7.76 1xmpC1 HIS 0 H 0.21 0.00 -0.25 -0.55 8.41 7.83 1xmpC1 HIS 0 HA 0.02 0.17 0.42 -0.75 4.63 4.49 1xmpC1 HIS 0 HB2 -0.03 0.07 0.13 -0.04 3.26 3.38 1xmpC1 HIS 0 HB3 0.01 -0.05 0.08 -0.04 3.20 3.19 1xmpC1 HIS 0 HD2 -0.12 0.07 -0.15 -0.04 6.97 6.73 1xmpC1 HIS 0 HE1 -0.37 -0.00 -0.01 -0.04 7.75 7.33 1xmpC1 MET 1 H -0.34 0.37 -0.44 -0.55 8.47 7.52 1xmpC1 MET 1 HA -0.29 0.18 0.81 -0.75 4.52 4.47 1xmpC1 MET 1 HB2 -0.37 0.13 0.09 -0.04 2.15 1.95 1xmpC1 MET 1 HB3 -0.66 -0.05 0.11 -0.04 2.03 1.39 1xmpC1 MET 1 HG2 -1.10 -0.12 -0.14 -0.04 2.63 1.23 1xmpC1 MET 1 HG3 -0.38 -0.04 -0.01 -0.04 2.56 2.09 1xmpC1 MET 1 HE3 -0.18 -0.01 0.00 -0.04 2.10 1.87 1xmpC1 LYS 2 H -0.06 0.31 -0.17 -0.55 8.42 7.95 1xmpC1 LYS 2 HA 0.11 -0.05 0.49 -0.75 4.32 4.11 1xmpC1 LYS 2 HB2 0.07 0.17 0.15 -0.04 1.87 2.21 1xmpC1 LYS 2 HB3 0.08 0.04 0.03 -0.04 1.79 1.90 1xmpC1 LYS 2 HG2 0.18 -0.11 -0.05 -0.04 1.46 1.44 1xmpC1 LYS 2 HG3 0.11 0.17 0.04 -0.04 1.46 1.74 1xmpC1 LYS 2 HD2 0.21 -0.02 0.05 -0.04 1.69 1.88 1xmpC1 LYS 2 HD3 0.13 0.01 0.00 -0.04 1.68 1.79 1xmpC1 LYS 2 HE2 0.16 -0.15 0.03 -0.04 2.99 3.00 1xmpC1 LYS 2 HE3 0.15 0.00 -0.26 -0.04 2.99 2.84 1xmpC1 SER 3 H 0.07 0.02 0.06 -0.55 8.46 8.07 1xmpC1 SER 3 HA 0.02 -0.02 -0.09 -0.75 4.49 3.65 1xmpC1 SER 3 HB2 0.05 0.03 -0.03 -0.04 3.95 3.96 1xmpC1 SER 3 HB3 0.07 -0.02 -0.19 -0.04 3.93 3.74 1xmpC1 LEU 4 H 0.06 0.51 0.20 -0.55 8.37 8.60 1xmpC1 LEU 4 HA 0.04 0.32 0.97 -0.75 4.35 4.93 1xmpC1 LEU 4 HB2 0.06 0.09 0.13 -0.04 1.64 1.88 1xmpC1 LEU 4 HB3 0.06 -0.12 0.10 -0.04 1.64 1.64 1xmpC1 LEU 4 HG 0.03 0.21 -0.07 -0.04 1.64 1.78 1xmpC1 LEU 4 HD13 0.04 -0.03 0.06 -0.04 0.93 0.95 1xmpC1 LEU 4 HD23 0.05 0.03 0.06 -0.04 0.89 0.99 1xmpC1 VAL 5 H 0.12 0.24 0.29 -0.55 8.24 8.34 1xmpC1 VAL 5 HA 0.07 0.34 1.01 -0.75 4.13 4.80 1xmpC1 VAL 5 HB 0.12 -0.04 0.05 -0.04 2.12 2.22 1xmpC1 VAL 5 HG13 0.05 -0.01 -0.20 -0.04 0.97 0.77 1xmpC1 VAL 5 HG23 0.06 0.01 -0.18 -0.04 0.95 0.80 1xmpC1 GLY 6 H 0.11 0.57 0.33 -0.55 8.43 8.89 1xmpC1 GLY 6 HA2 0.19 0.13 0.98 -0.51 4.01 4.80 1xmpC1 GLY 6 HA3 0.25 0.02 0.31 -0.51 4.01 4.08 1xmpC1 VAL 7 H 0.16 0.73 0.31 -0.55 8.24 8.89 1xmpC1 VAL 7 HA 0.07 0.26 1.00 -0.75 4.13 4.71 1xmpC1 VAL 7 HB 0.18 -0.01 0.22 -0.04 2.12 2.46 1xmpC1 VAL 7 HG13 0.12 -0.03 -0.10 -0.04 0.97 0.92 1xmpC1 VAL 7 HG23 0.00 0.01 -0.17 -0.04 0.95 0.75 1xmpC1 ILE 8 H 0.02 0.77 0.46 -0.55 8.25 8.95 1xmpC1 ILE 8 HA -0.04 0.38 1.12 -0.75 4.18 4.88 1xmpC1 ILE 8 HB -0.20 -0.09 0.05 -0.04 1.89 1.61 1xmpC1 ILE 8 HG12 -0.03 0.19 -0.04 -0.04 1.49 1.57 1xmpC1 ILE 8 HG13 -0.05 -0.14 -0.15 -0.04 1.21 0.83 1xmpC1 ILE 8 HG23 -0.51 -0.01 -0.33 -0.04 0.93 0.05 1xmpC1 ILE 8 HD13 -0.13 0.01 -0.17 -0.04 0.88 0.55 1xmpC1 MET 9 H -0.03 0.33 0.40 -0.55 8.47 8.62 1xmpC1 MET 9 HA 0.02 0.28 0.84 -0.75 4.52 4.91 1xmpC1 MET 9 HB2 0.07 -0.14 0.07 -0.04 2.15 2.12 1xmpC1 MET 9 HB3 0.10 0.12 -0.22 -0.04 2.03 1.98 1xmpC1 MET 9 HG2 0.06 0.07 -0.01 -0.04 2.63 2.70 1xmpC1 MET 9 HG3 0.09 0.07 -0.20 -0.04 2.56 2.48 1xmpC1 MET 9 HE3 0.22 0.07 -0.28 -0.04 2.10 2.07 1xmpC1 GLY 10 H 0.01 0.25 0.30 -0.55 8.43 8.44 1xmpC1 GLY 10 HA2 -0.00 0.16 0.27 -0.51 4.01 3.93 1xmpC1 GLY 10 HA3 -0.00 -0.07 0.43 -0.51 4.01 3.86 1xmpC1 SER 11 H 0.04 0.13 -0.11 -0.55 8.46 7.98 1xmpC1 SER 11 HA 0.03 0.26 0.73 -0.75 4.49 4.76 1xmpC1 SER 11 HB2 0.03 0.02 0.11 -0.04 3.95 4.07 1xmpC1 SER 11 HB3 0.03 0.11 -0.19 -0.04 3.93 3.84 1xmpC1 THR 12 H 0.03 0.24 0.14 -0.55 8.28 8.15 1xmpC1 THR 12 HA 0.06 0.14 0.33 -0.75 4.39 4.17 1xmpC1 THR 12 HB 0.03 0.08 0.06 -0.04 4.32 4.45 1xmpC1 THR 12 HG23 -0.01 0.03 0.05 -0.04 1.22 1.24 1xmpC1 SER 13 H 0.06 0.07 -0.16 -0.55 8.46 7.89 1xmpC1 SER 13 HA 0.09 0.16 0.45 -0.75 4.49 4.43 1xmpC1 SER 13 HB2 0.05 0.08 0.06 -0.04 3.95 4.10 1xmpC1 SER 13 HB3 0.05 0.03 0.08 -0.04 3.93 4.04 1xmpC1 ASP 14 H 0.09 0.20 -0.40 -0.55 8.40 7.74 1xmpC1 ASP 14 HA 0.07 0.05 0.45 -0.75 4.63 4.43 1xmpC1 ASP 14 HB2 0.10 0.22 0.01 -0.04 2.71 3.00 1xmpC1 ASP 14 HB3 0.08 0.00 0.02 -0.04 2.70 2.76 1xmpC1 TRP 15 H 0.28 0.48 -0.49 -0.55 7.97 7.70 1xmpC1 TRP 15 HA 0.01 0.00 0.33 -0.75 4.62 4.21 1xmpC1 TRP 15 HB2 0.01 -0.01 0.07 -0.04 3.23 3.26 1xmpC1 TRP 15 HB3 0.00 0.16 0.11 -0.04 3.23 3.47 1xmpC1 TRP 15 HD1 -0.01 0.02 -0.10 -0.04 7.22 7.09 1xmpC1 TRP 15 HE1 -0.02 0.05 -0.06 -0.04 10.20 10.13 1xmpC1 TRP 15 HE3 0.01 -0.05 -0.12 -0.04 7.59 7.39 1xmpC1 TRP 15 HZ2 0.00 0.06 -0.04 -0.04 7.44 7.42 1xmpC1 TRP 15 HZ3 0.02 0.06 -0.21 -0.04 7.13 6.96 1xmpC1 TRP 15 HH2 0.06 0.07 -0.06 -0.04 7.19 7.21 1xmpC1 GLU 16 H 0.08 0.32 -0.25 -0.55 8.60 8.20 1xmpC1 GLU 16 HA -0.23 0.09 0.36 -0.75 4.29 3.75 1xmpC1 GLU 16 HB2 0.02 0.16 0.12 -0.04 2.09 2.35 1xmpC1 GLU 16 HB3 0.00 -0.01 -0.08 -0.04 1.99 1.87 1xmpC1 GLU 16 HG2 0.03 -0.01 0.04 -0.04 2.34 2.36 1xmpC1 GLU 16 HG3 0.02 0.00 0.03 -0.04 2.34 2.35 1xmpC1 THR 17 H -0.01 0.22 -0.39 -0.55 8.28 7.55 1xmpC1 THR 17 HA 0.10 0.11 0.71 -0.75 4.39 4.56 1xmpC1 THR 17 HB 0.02 0.15 0.11 -0.04 4.32 4.56 1xmpC1 THR 17 HG23 0.00 -0.03 -0.24 -0.04 1.22 0.91 1xmpC1 MET 18 H -0.05 0.47 0.07 -0.55 8.47 8.42 1xmpC1 MET 18 HA -0.02 0.02 0.26 -0.75 4.52 4.03 1xmpC1 MET 18 HB2 0.25 0.01 -0.04 -0.04 2.15 2.33 1xmpC1 MET 18 HB3 0.15 0.03 -0.04 -0.04 2.03 2.14 1xmpC1 MET 18 HG2 0.09 0.12 -0.05 -0.04 2.63 2.75 1xmpC1 MET 18 HG3 0.12 0.04 -0.10 -0.04 2.56 2.57 1xmpC1 MET 18 HE3 0.04 0.03 -0.13 -0.04 2.10 2.00 1xmpC1 LYS 19 H -0.83 0.57 -0.25 -0.55 8.42 7.35 1xmpC1 LYS 19 HA -1.18 0.03 0.36 -0.75 4.32 2.78 1xmpC1 LYS 19 HB2 -0.89 -0.01 0.01 -0.04 1.87 0.93 1xmpC1 LYS 19 HB3 -2.19 0.07 0.05 -0.04 1.79 -0.33 1xmpC1 LYS 19 HG2 -0.74 0.05 -0.19 -0.04 1.46 0.54 1xmpC1 LYS 19 HG3 -1.13 -0.03 -0.21 -0.04 1.46 0.05 1xmpC1 LYS 19 HD2 -0.54 -0.03 -0.05 -0.04 1.69 1.02 1xmpC1 LYS 19 HD3 -0.64 -0.05 -0.03 -0.04 1.68 0.91 1xmpC1 LYS 19 HE2 -0.25 0.20 0.11 -0.04 2.99 3.01 1xmpC1 LYS 19 HE3 -0.79 -0.04 -0.01 -0.04 2.99 2.11 1xmpC1 TYR 20 H -0.19 0.34 -0.43 -0.55 8.29 7.46 1xmpC1 TYR 20 HA -0.15 0.06 0.36 -0.75 4.56 4.08 1xmpC1 TYR 20 HB2 -0.12 0.04 0.06 -0.04 3.06 3.00 1xmpC1 TYR 20 HB3 -0.09 -0.00 -0.02 -0.04 2.98 2.82 1xmpC1 TYR 20 HD2 -0.13 0.16 0.07 -0.04 7.15 7.22 1xmpC1 TYR 20 HE2 -0.10 0.10 0.08 -0.04 6.85 6.88 1xmpC1 ALA 21 H -0.02 0.19 -0.22 -0.55 8.40 7.80 1xmpC1 ALA 21 HA -0.03 0.09 0.49 -0.75 4.34 4.14 1xmpC1 ALA 21 HB3 -0.04 0.04 0.04 -0.04 1.41 1.40 1xmpC1 CYS 22 H -0.14 0.28 -0.30 -0.55 8.50 7.79 1xmpC1 CYS 22 HA -0.55 0.07 0.42 -0.75 4.58 3.76 1xmpC1 CYS 22 HB2 -0.00 0.11 0.11 -0.04 2.97 3.15 1xmpC1 CYS 22 HB3 0.08 0.01 -0.01 -0.04 2.97 3.01 1xmpC1 ASP 23 H -0.13 0.46 -0.16 -0.55 8.40 8.03 1xmpC1 ASP 23 HA -0.02 0.02 0.37 -0.75 4.63 4.25 1xmpC1 ASP 23 HB2 -0.06 0.14 0.14 -0.04 2.71 2.89 1xmpC1 ASP 23 HB3 -0.04 -0.03 -0.01 -0.04 2.70 2.59 1xmpC1 ILE 24 H -0.05 0.39 -0.21 -0.55 8.25 7.83 1xmpC1 ILE 24 HA -0.01 0.02 0.47 -0.75 4.18 3.91 1xmpC1 ILE 24 HB -0.05 0.15 0.18 -0.04 1.89 2.14 1xmpC1 ILE 24 HG12 -0.00 0.12 0.13 -0.04 1.49 1.70 1xmpC1 ILE 24 HG13 -0.01 0.11 0.14 -0.04 1.21 1.41 1xmpC1 ILE 24 HG23 -0.02 -0.02 -0.31 -0.04 0.93 0.54 1xmpC1 ILE 24 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.81 1xmpC1 LEU 25 H -0.12 0.39 -0.16 -0.55 8.37 7.94 1xmpC1 LEU 25 HA -0.01 0.02 0.41 -0.75 4.35 4.02 1xmpC1 LEU 25 HB2 -0.45 0.05 0.11 -0.04 1.64 1.31 1xmpC1 LEU 25 HB3 0.02 0.16 -0.01 -0.04 1.64 1.77 1xmpC1 LEU 25 HG -0.17 0.17 0.07 -0.04 1.64 1.66 1xmpC1 LEU 25 HD13 -0.27 -0.03 -0.13 -0.04 0.93 0.47 1xmpC1 LEU 25 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1xmpC1 ASP 26 H 0.03 0.60 -0.12 -0.55 8.40 8.36 1xmpC1 ASP 26 HA 0.15 0.04 0.42 -0.75 4.63 4.49 1xmpC1 ASP 26 HB2 0.06 0.11 0.18 -0.04 2.71 3.01 1xmpC1 ASP 26 HB3 0.07 -0.04 -0.03 -0.04 2.70 2.66 1xmpC1 GLU 27 H 0.02 0.60 -0.06 -0.55 8.60 8.61 1xmpC1 GLU 27 HA 0.02 -0.02 0.41 -0.75 4.29 3.94 1xmpC1 GLU 27 HB2 0.01 -0.01 0.14 -0.04 2.09 2.18 1xmpC1 GLU 27 HB3 0.01 0.13 0.17 -0.04 1.99 2.25 1xmpC1 GLU 27 HG2 0.01 0.03 -0.17 -0.04 2.34 2.16 1xmpC1 GLU 27 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 1xmpC1 LEU 28 H 0.02 0.43 -0.34 -0.55 8.37 7.93 1xmpC1 LEU 28 HA 0.01 0.09 0.61 -0.75 4.35 4.31 1xmpC1 LEU 28 HB2 0.02 0.03 0.05 -0.04 1.64 1.69 1xmpC1 LEU 28 HB3 0.01 -0.06 0.11 -0.04 1.64 1.66 1xmpC1 LEU 28 HG 0.00 0.07 -0.05 -0.04 1.64 1.63 1xmpC1 LEU 28 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.76 1xmpC1 LEU 28 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 1xmpC1 ASN 29 H 0.04 0.42 -0.46 -0.55 8.53 7.98 1xmpC1 ASN 29 HA 0.04 0.02 0.29 -0.75 4.76 4.36 1xmpC1 ASN 29 HB2 0.01 0.11 0.02 -0.04 2.88 2.99 1xmpC1 ASN 29 HB3 0.01 -0.08 0.18 -0.04 2.79 2.87 1xmpC1 ASN 29 HD21 0.01 -0.05 -0.06 -0.04 7.03 6.89 1xmpC1 ASN 29 HD22 0.01 -0.01 -0.15 -0.04 7.74 7.54 1xmpC1 ILE 30 H 0.07 0.53 -0.11 -0.55 8.25 8.19 1xmpC1 ILE 30 HA 0.04 0.18 0.74 -0.75 4.18 4.39 1xmpC1 ILE 30 HB 0.07 -0.10 0.07 -0.04 1.89 1.89 1xmpC1 ILE 30 HG12 0.03 0.01 -0.05 -0.04 1.49 1.44 1xmpC1 ILE 30 HG13 0.03 0.12 -0.28 -0.04 1.21 1.04 1xmpC1 ILE 30 HG23 0.07 0.01 -0.13 -0.04 0.93 0.83 1xmpC1 ILE 30 HD13 0.03 -0.03 -0.05 -0.04 0.88 0.79 1xmpC1 PRO 31 HA -0.04 0.02 0.43 -0.51 4.44 4.35 1xmpC1 PRO 31 HB2 -0.07 -0.01 -0.53 -0.04 2.28 1.62 1xmpC1 PRO 31 HB3 -0.13 0.04 -0.06 -0.04 2.02 1.82 1xmpC1 PRO 31 HG2 0.01 0.02 0.01 -0.04 2.03 2.03 1xmpC1 PRO 31 HG3 -0.03 0.25 -0.07 -0.04 2.03 2.13 1xmpC1 PRO 31 HD2 0.03 -0.01 0.24 -0.04 3.68 3.90 1xmpC1 PRO 31 HD3 0.01 0.33 0.25 -0.04 3.65 4.19 1xmpC1 TYR 32 H -0.27 0.27 0.23 -0.55 8.29 7.98 1xmpC1 TYR 32 HA 0.03 0.02 0.77 -0.75 4.56 4.63 1xmpC1 TYR 32 HB2 0.05 0.08 0.13 -0.04 3.06 3.28 1xmpC1 TYR 32 HB3 0.04 0.05 -0.23 -0.04 2.98 2.80 1xmpC1 TYR 32 HD2 0.05 0.24 -0.27 -0.04 7.15 7.13 1xmpC1 TYR 32 HE2 0.08 -0.03 -0.12 -0.04 6.85 6.74 1xmpC1 GLU 33 H 0.23 0.55 0.42 -0.55 8.60 9.26 1xmpC1 GLU 33 HA -0.01 0.17 0.84 -0.75 4.29 4.53 1xmpC1 GLU 33 HB2 0.08 -0.01 0.07 -0.04 2.09 2.19 1xmpC1 GLU 33 HB3 0.06 0.05 -0.00 -0.04 1.99 2.06 1xmpC1 GLU 33 HG2 0.15 0.09 0.07 -0.04 2.34 2.61 1xmpC1 GLU 33 HG3 0.20 -0.11 -0.09 -0.04 2.34 2.30 1xmpC1 LYS 34 H 0.05 0.26 0.18 -0.55 8.42 8.35 1xmpC1 LYS 34 HA 0.12 0.42 0.98 -0.75 4.32 5.08 1xmpC1 LYS 34 HB2 -0.02 -0.05 -0.03 -0.04 1.87 1.73 1xmpC1 LYS 34 HB3 0.30 0.02 -0.03 -0.04 1.79 2.03 1xmpC1 LYS 34 HG2 0.06 -0.00 0.04 -0.04 1.46 1.51 1xmpC1 LYS 34 HG3 -0.15 -0.01 0.07 -0.04 1.46 1.33 1xmpC1 LYS 34 HD2 -0.66 -0.05 -0.07 -0.04 1.69 0.87 1xmpC1 LYS 34 HD3 0.34 0.01 -0.07 -0.04 1.68 1.92 1xmpC1 LYS 34 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.98 1xmpC1 LYS 34 HE3 -0.18 -0.02 -0.01 -0.04 2.99 2.74 1xmpC1 LYS 35 H -0.01 0.64 0.35 -0.55 8.42 8.85 1xmpC1 LYS 35 HA -0.06 0.10 0.77 -0.75 4.32 4.38 1xmpC1 LYS 35 HB2 -0.16 -0.03 -0.16 -0.04 1.87 1.48 1xmpC1 LYS 35 HB3 0.01 0.05 -0.04 -0.04 1.79 1.77 1xmpC1 LYS 35 HG2 0.03 -0.15 -0.93 -0.04 1.46 0.37 1xmpC1 LYS 35 HG3 0.09 0.02 -0.21 -0.04 1.46 1.32 1xmpC1 LYS 35 HD2 0.08 -0.03 -0.01 -0.04 1.69 1.69 1xmpC1 LYS 35 HD3 0.00 0.10 0.12 -0.04 1.68 1.86 1xmpC1 LYS 35 HE2 0.10 -0.00 -0.07 -0.04 2.99 2.98 1xmpC1 LYS 35 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 1xmpC1 VAL 36 H -0.03 0.17 0.11 -0.55 8.24 7.94 1xmpC1 VAL 36 HA -0.01 0.20 0.88 -0.75 4.13 4.45 1xmpC1 VAL 36 HB -0.00 0.02 0.11 -0.04 2.12 2.20 1xmpC1 VAL 36 HG13 0.02 -0.03 -0.29 -0.04 0.97 0.63 1xmpC1 VAL 36 HG23 -0.02 -0.01 -0.18 -0.04 0.95 0.69 1xmpC1 VAL 37 H -0.03 0.51 0.12 -0.55 8.24 8.28 1xmpC1 VAL 37 HA 0.10 0.12 0.61 -0.75 4.13 4.22 1xmpC1 VAL 37 HB -0.21 -0.06 -0.00 -0.04 2.12 1.80 1xmpC1 VAL 37 HG13 -0.23 0.01 -0.24 -0.04 0.97 0.47 1xmpC1 VAL 37 HG23 -0.51 0.02 -0.35 -0.04 0.95 0.07 1xmpC1 SER 38 H 0.08 0.22 0.04 -0.55 8.46 8.26 1xmpC1 SER 38 HA -0.02 0.09 0.90 -0.75 4.49 4.70 1xmpC1 SER 38 HB2 0.02 0.38 0.15 -0.04 3.95 4.46 1xmpC1 SER 38 HB3 0.04 -0.02 0.15 -0.04 3.93 4.05 1xmpC1 ALA 39 H -0.12 0.14 0.15 -0.55 8.40 8.02 1xmpC1 ALA 39 HA -0.04 0.17 0.28 -0.75 4.34 3.99 1xmpC1 ALA 39 HB3 -0.27 0.02 -0.02 -0.04 1.41 1.10 1xmpC1 HIS 40 H -0.10 -0.10 -0.19 -0.55 8.41 7.48 1xmpC1 HIS 40 HA -0.00 0.28 0.63 -0.75 4.63 4.78 1xmpC1 HIS 40 HB2 -0.03 -0.07 0.06 -0.04 3.26 3.18 1xmpC1 HIS 40 HB3 -0.02 0.08 0.04 -0.04 3.20 3.25 1xmpC1 HIS 40 HD2 0.03 0.14 -0.17 -0.04 6.97 6.92 1xmpC1 HIS 40 HE1 -0.77 0.22 0.06 -0.04 7.75 7.21 1xmpC1 ARG 41 H 0.05 -0.14 -0.08 -0.55 8.46 7.74 1xmpC1 ARG 41 HA 0.04 0.26 0.84 -0.75 4.34 4.73 1xmpC1 ARG 41 HB2 0.03 -0.05 0.08 -0.04 1.90 1.92 1xmpC1 ARG 41 HB3 0.02 0.06 0.09 -0.04 1.80 1.93 1xmpC1 ARG 41 HG2 0.04 0.10 -0.06 -0.04 1.67 1.70 1xmpC1 ARG 41 HG3 0.06 -0.14 -0.02 -0.04 1.67 1.52 1xmpC1 ARG 41 HD2 0.02 0.05 0.03 -0.04 3.22 3.28 1xmpC1 ARG 41 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 1xmpC1 THR 42 H 0.04 0.21 -0.14 -0.55 8.28 7.85 1xmpC1 THR 42 HA 0.04 0.22 0.73 -0.75 4.39 4.63 1xmpC1 THR 42 HB 0.19 -0.05 0.17 -0.04 4.32 4.59 1xmpC1 THR 42 HG23 0.02 0.02 -0.13 -0.04 1.22 1.10 1xmpC1 PRO 43 HA -0.04 0.10 0.31 -0.51 4.44 4.31 1xmpC1 PRO 43 HB2 -0.18 0.02 -0.00 -0.04 2.28 2.08 1xmpC1 PRO 43 HB3 -0.05 0.25 0.14 -0.04 2.02 2.32 1xmpC1 PRO 43 HG2 -0.04 -0.05 0.04 -0.04 2.03 1.94 1xmpC1 PRO 43 HG3 -0.02 0.11 0.01 -0.04 2.03 2.10 1xmpC1 PRO 43 HD2 0.01 0.16 -0.21 -0.04 3.68 3.60 1xmpC1 PRO 43 HD3 0.02 0.14 -0.55 -0.04 3.65 3.22 1xmpC1 ASP 44 H -0.01 0.15 -0.14 -0.55 8.40 7.86 1xmpC1 ASP 44 HA -0.07 0.13 0.38 -0.75 4.63 4.32 1xmpC1 ASP 44 HB2 0.04 -0.04 0.06 -0.04 2.71 2.73 1xmpC1 ASP 44 HB3 0.05 0.06 -0.02 -0.04 2.70 2.74 1xmpC1 TYR 45 H 0.18 0.07 -0.25 -0.55 8.29 7.74 1xmpC1 TYR 45 HA 0.07 0.07 0.43 -0.75 4.56 4.38 1xmpC1 TYR 45 HB2 0.02 -0.01 0.08 -0.04 3.06 3.11 1xmpC1 TYR 45 HB3 0.02 0.11 0.10 -0.04 2.98 3.17 1xmpC1 TYR 45 HD2 0.03 -0.05 0.02 -0.04 7.15 7.11 1xmpC1 TYR 45 HE2 0.02 0.14 0.04 -0.04 6.85 7.01 1xmpC1 MET 46 H 0.09 0.46 -0.25 -0.55 8.47 8.23 1xmpC1 MET 46 HA -0.06 -0.01 0.34 -0.75 4.52 4.03 1xmpC1 MET 46 HB2 0.02 -0.11 -0.24 -0.04 2.15 1.78 1xmpC1 MET 46 HB3 0.08 0.18 0.05 -0.04 2.03 2.29 1xmpC1 MET 46 HG2 0.24 0.11 -0.47 -0.04 2.63 2.46 1xmpC1 MET 46 HG3 0.06 -0.04 -0.17 -0.04 2.56 2.37 1xmpC1 MET 46 HE3 0.18 0.04 -0.05 -0.04 2.10 2.23 1xmpC1 PHE 47 H 0.25 0.48 -0.14 -0.55 8.34 8.37 1xmpC1 PHE 47 HA 0.02 0.07 0.36 -0.75 4.62 4.32 1xmpC1 PHE 47 HB2 0.04 0.07 0.17 -0.04 3.15 3.39 1xmpC1 PHE 47 HB3 0.02 -0.00 -0.06 -0.04 3.06 2.98 1xmpC1 PHE 47 HD2 0.02 -0.06 -0.07 -0.04 7.28 7.13 1xmpC1 PHE 47 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.29 1xmpC1 PHE 47 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 1xmpC1 GLU 48 H 0.18 0.50 -0.15 -0.55 8.60 8.58 1xmpC1 GLU 48 HA 0.08 0.03 0.46 -0.75 4.29 4.10 1xmpC1 GLU 48 HB2 0.13 0.06 0.16 -0.04 2.09 2.40 1xmpC1 GLU 48 HB3 0.10 -0.03 -0.03 -0.04 1.99 1.99 1xmpC1 GLU 48 HG2 0.09 -0.02 0.02 -0.04 2.34 2.39 1xmpC1 GLU 48 HG3 0.13 0.11 0.05 -0.04 2.34 2.60 1xmpC1 TYR 49 H 0.05 0.59 -0.19 -0.55 8.29 8.20 1xmpC1 TYR 49 HA -0.09 -0.01 0.30 -0.75 4.56 4.02 1xmpC1 TYR 49 HB2 -0.43 -0.00 0.05 -0.04 3.06 2.64 1xmpC1 TYR 49 HB3 -0.17 0.08 0.10 -0.04 2.98 2.95 1xmpC1 TYR 49 HD2 -0.11 0.02 -0.21 -0.04 7.15 6.82 1xmpC1 TYR 49 HE2 -0.02 0.00 -0.16 -0.04 6.85 6.64 1xmpC1 ALA 50 H 0.11 0.56 -0.12 -0.55 8.40 8.40 1xmpC1 ALA 50 HA -0.00 -0.02 0.37 -0.75 4.34 3.93 1xmpC1 ALA 50 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 1xmpC1 GLU 51 H -0.03 0.62 -0.05 -0.55 8.60 8.59 1xmpC1 GLU 51 HA -0.07 0.15 0.49 -0.75 4.29 4.12 1xmpC1 GLU 51 HB2 -0.01 0.06 0.20 -0.04 2.09 2.30 1xmpC1 GLU 51 HB3 -0.03 -0.10 -0.01 -0.04 1.99 1.81 1xmpC1 GLU 51 HG2 -0.06 -0.01 0.09 -0.04 2.34 2.32 1xmpC1 GLU 51 HG3 -0.08 0.12 0.12 -0.04 2.34 2.47 1xmpC1 THR 52 H -0.09 0.48 -0.30 -0.55 8.28 7.83 1xmpC1 THR 52 HA -0.06 0.08 0.54 -0.75 4.39 4.20 1xmpC1 THR 52 HB -0.06 -0.09 0.08 -0.04 4.32 4.21 1xmpC1 THR 52 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 1xmpC1 ALA 53 H -0.16 0.40 -0.38 -0.55 8.40 7.71 1xmpC1 ALA 53 HA -0.24 -0.01 0.25 -0.75 4.34 3.58 1xmpC1 ALA 53 HB3 -0.16 0.03 0.01 -0.04 1.41 1.26 1xmpC1 ARG 54 H -0.07 0.21 -0.19 -0.55 8.46 7.85 1xmpC1 ARG 54 HA -0.05 0.29 0.32 -0.75 4.34 4.15 1xmpC1 ARG 54 HB2 -0.04 -0.02 0.07 -0.04 1.90 1.87 1xmpC1 ARG 54 HB3 -0.04 -0.01 0.08 -0.04 1.80 1.79 1xmpC1 ARG 54 HG2 -0.04 -0.02 -0.16 -0.04 1.67 1.41 1xmpC1 ARG 54 HG3 -0.04 0.11 0.05 -0.04 1.67 1.75 1xmpC1 ARG 54 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1xmpC1 ARG 54 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1xmpC1 GLU 55 H -0.05 0.13 -0.14 -0.55 8.60 7.99 1xmpC1 GLU 55 HA -0.03 0.04 0.42 -0.75 4.29 3.96 1xmpC1 GLU 55 HB2 -0.04 0.13 0.05 -0.04 2.09 2.18 1xmpC1 GLU 55 HB3 -0.02 -0.03 -0.00 -0.04 1.99 1.89 1xmpC1 GLU 55 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.29 1xmpC1 GLU 55 HG3 -0.03 -0.01 0.08 -0.04 2.34 2.34 1xmpC1 ARG 56 H -0.06 0.43 -0.35 -0.55 8.46 7.94 1xmpC1 ARG 56 HA -0.01 0.03 0.62 -0.75 4.34 4.22 1xmpC1 ARG 56 HB2 -0.08 0.13 0.05 -0.04 1.90 1.95 1xmpC1 ARG 56 HB3 -0.03 -0.09 0.09 -0.04 1.80 1.73 1xmpC1 ARG 56 HG2 -0.02 -0.06 -0.03 -0.04 1.67 1.52 1xmpC1 ARG 56 HG3 -0.07 0.24 -0.00 -0.04 1.67 1.80 1xmpC1 ARG 56 HD2 -0.04 -0.05 -0.04 -0.04 3.22 3.05 1xmpC1 ARG 56 HD3 -0.03 -0.07 -0.05 -0.04 3.22 3.02 1xmpC1 GLY 57 H -0.03 0.42 -0.52 -0.55 8.43 7.75 1xmpC1 GLY 57 HA2 -0.02 0.02 0.27 -0.51 4.01 3.76 1xmpC1 GLY 57 HA3 -0.00 0.03 0.36 -0.51 4.01 3.89 1xmpC1 LEU 58 H -0.03 0.22 -0.26 -0.55 8.37 7.75 1xmpC1 LEU 58 HA 0.02 0.06 0.44 -0.75 4.35 4.11 1xmpC1 LEU 58 HB2 -0.04 -0.01 -0.16 -0.04 1.64 1.39 1xmpC1 LEU 58 HB3 0.01 -0.07 -0.21 -0.04 1.64 1.34 1xmpC1 LEU 58 HG -0.05 0.09 -0.14 -0.04 1.64 1.50 1xmpC1 LEU 58 HD13 -0.04 -0.05 -0.12 -0.04 0.93 0.68 1xmpC1 LEU 58 HD23 0.05 0.03 -0.53 -0.04 0.89 0.41 1xmpC1 LYS 59 H 0.02 0.65 0.38 -0.55 8.42 8.92 1xmpC1 LYS 59 HA -0.01 0.13 0.82 -0.75 4.32 4.50 1xmpC1 LYS 59 HB2 0.03 0.07 0.18 -0.04 1.87 2.11 1xmpC1 LYS 59 HB3 0.01 -0.07 0.06 -0.04 1.79 1.74 1xmpC1 LYS 59 HG2 0.00 0.19 -0.09 -0.04 1.46 1.51 1xmpC1 LYS 59 HG3 0.03 -0.05 0.06 -0.04 1.46 1.45 1xmpC1 LYS 59 HD2 -0.06 -0.05 0.04 -0.04 1.69 1.58 1xmpC1 LYS 59 HD3 -0.05 0.02 0.05 -0.04 1.68 1.67 1xmpC1 LYS 59 HE2 -0.07 -0.02 0.02 -0.04 2.99 2.87 1xmpC1 LYS 59 HE3 -0.16 -0.07 0.01 -0.04 2.99 2.73 1xmpC1 VAL 60 H 0.03 0.30 0.28 -0.55 8.24 8.29 1xmpC1 VAL 60 HA 0.02 0.34 0.83 -0.75 4.13 4.56 1xmpC1 VAL 60 HB 0.04 -0.09 0.05 -0.04 2.12 2.08 1xmpC1 VAL 60 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 1xmpC1 VAL 60 HG23 0.03 0.01 -0.17 -0.04 0.95 0.78 1xmpC1 ILE 61 H 0.03 0.62 0.24 -0.55 8.25 8.60 1xmpC1 ILE 61 HA 0.09 0.17 1.10 -0.75 4.18 4.79 1xmpC1 ILE 61 HB 0.06 0.02 0.05 -0.04 1.89 1.98 1xmpC1 ILE 61 HG12 0.16 -0.03 -0.07 -0.04 1.49 1.51 1xmpC1 ILE 61 HG13 0.05 -0.03 -0.40 -0.04 1.21 0.80 1xmpC1 ILE 61 HG23 0.11 -0.02 -0.24 -0.04 0.93 0.74 1xmpC1 ILE 61 HD13 0.08 0.01 -0.15 -0.04 0.88 0.78 1xmpC1 ILE 62 H 0.06 0.75 0.33 -0.55 8.25 8.84 1xmpC1 ILE 62 HA 0.03 0.21 0.98 -0.75 4.18 4.65 1xmpC1 ILE 62 HB 0.03 -0.03 0.13 -0.04 1.89 1.98 1xmpC1 ILE 62 HG12 0.01 0.02 -0.07 -0.04 1.49 1.42 1xmpC1 ILE 62 HG13 0.02 0.00 -0.26 -0.04 1.21 0.93 1xmpC1 ILE 62 HG23 0.02 -0.03 -0.16 -0.04 0.93 0.71 1xmpC1 ILE 62 HD13 -0.01 0.00 -0.25 -0.04 0.88 0.58 1xmpC1 ALA 63 H 0.02 0.83 0.34 -0.55 8.40 9.05 1xmpC1 ALA 63 HA 0.02 0.24 1.00 -0.75 4.34 4.85 1xmpC1 ALA 63 HB3 0.02 -0.01 -0.14 -0.04 1.41 1.23 1xmpC1 GLY 64 H 0.03 0.60 0.41 -0.55 8.43 8.92 1xmpC1 GLY 64 HA2 0.02 0.29 1.07 -0.51 4.01 4.88 1xmpC1 GLY 64 HA3 0.03 -0.04 0.39 -0.51 4.01 3.88 1xmpC1 ALA 65 H 0.02 0.69 0.38 -0.55 8.40 8.94 1xmpC1 ALA 65 HA 0.02 -0.05 0.70 -0.75 4.34 4.25 1xmpC1 ALA 65 HB3 0.01 0.06 -0.05 -0.04 1.41 1.39 1xmpC1 GLY 66 H 0.02 0.17 0.17 -0.55 8.43 8.24 1xmpC1 GLY 66 HA2 0.02 0.22 0.97 -0.51 4.01 4.70 1xmpC1 GLY 66 HA3 0.02 0.01 0.28 -0.51 4.01 3.81 1xmpC1 GLY 67 H 0.02 0.04 0.14 -0.55 8.43 8.08 1xmpC1 GLY 67 HA2 0.01 -0.07 0.29 -0.51 4.01 3.74 1xmpC1 GLY 67 HA3 0.01 0.10 0.44 -0.51 4.01 4.05 1xmpC1 ALA 68 H -0.01 0.14 0.09 -0.55 8.40 8.08 1xmpC1 ALA 68 HA 0.07 0.16 0.58 -0.75 4.34 4.39 1xmpC1 ALA 68 HB3 -0.09 0.02 0.12 -0.04 1.41 1.43 1xmpC1 ALA 69 H 0.10 0.40 -0.18 -0.55 8.40 8.17 1xmpC1 ALA 69 HA 0.03 -0.05 0.21 -0.75 4.34 3.77 1xmpC1 ALA 69 HB3 0.05 -0.00 -0.24 -0.04 1.41 1.18 1xmpC1 HIS 70 H 0.02 0.16 0.18 -0.55 8.41 8.22 1xmpC1 HIS 70 HA 0.03 0.33 0.66 -0.75 4.63 4.90 1xmpC1 HIS 70 HB2 -0.16 -0.09 -0.02 -0.04 3.26 2.95 1xmpC1 HIS 70 HB3 0.03 0.05 0.00 -0.04 3.20 3.24 1xmpC1 HIS 70 HD2 0.08 -0.01 -0.75 -0.04 6.97 6.24 1xmpC1 HIS 70 HE1 0.07 0.01 -0.05 -0.04 7.75 7.74 1xmpC1 LEU 71 H -0.00 -0.03 -0.06 -0.55 8.37 7.74 1xmpC1 LEU 71 HA 0.00 0.06 0.32 -0.75 4.35 3.97 1xmpC1 LEU 71 HB2 -0.05 -0.21 0.12 -0.04 1.64 1.45 1xmpC1 LEU 71 HB3 -0.01 0.04 -0.04 -0.04 1.64 1.60 1xmpC1 LEU 71 HG -0.01 0.08 -0.37 -0.04 1.64 1.31 1xmpC1 LEU 71 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1xmpC1 LEU 71 HD23 -0.03 0.03 -0.11 -0.04 0.89 0.73 1xmpC1 PRO 72 HA 0.02 0.08 0.28 -0.51 4.44 4.32 1xmpC1 PRO 72 HB2 0.03 0.13 -0.09 -0.04 2.28 2.30 1xmpC1 PRO 72 HB3 0.02 0.09 -0.13 -0.04 2.02 1.96 1xmpC1 PRO 72 HG2 0.03 0.06 -0.12 -0.04 2.03 1.96 1xmpC1 PRO 72 HG3 0.02 0.15 -0.14 -0.04 2.03 2.02 1xmpC1 PRO 72 HD2 0.04 0.19 -0.38 -0.04 3.68 3.49 1xmpC1 PRO 72 HD3 0.02 -0.08 -0.18 -0.04 3.65 3.37 1xmpC1 GLY 73 H 0.04 0.12 -0.35 -0.55 8.43 7.70 1xmpC1 GLY 73 HA2 0.01 0.17 0.28 -0.51 4.01 3.96 1xmpC1 GLY 73 HA3 0.01 0.10 0.23 -0.51 4.01 3.84 1xmpC1 MET 74 H 0.05 0.46 -0.13 -0.55 8.47 8.30 1xmpC1 MET 74 HA 0.06 0.11 0.49 -0.75 4.52 4.43 1xmpC1 MET 74 HB2 0.11 -0.02 0.04 -0.04 2.15 2.23 1xmpC1 MET 74 HB3 0.25 -0.02 -0.02 -0.04 2.03 2.20 1xmpC1 MET 74 HG2 0.08 0.08 0.02 -0.04 2.63 2.76 1xmpC1 MET 74 HG3 0.13 -0.08 -0.04 -0.04 2.56 2.53 1xmpC1 MET 74 HE3 0.27 0.00 -0.00 -0.04 2.10 2.33 1xmpC1 VAL 75 H 0.05 0.44 -0.22 -0.55 8.24 7.97 1xmpC1 VAL 75 HA 0.03 0.01 0.42 -0.75 4.13 3.84 1xmpC1 VAL 75 HB 0.04 0.12 0.09 -0.04 2.12 2.33 1xmpC1 VAL 75 HG13 0.06 -0.00 -0.18 -0.04 0.97 0.81 1xmpC1 VAL 75 HG23 0.06 -0.02 -0.08 -0.04 0.95 0.86 1xmpC1 ALA 76 H 0.01 0.46 -0.16 -0.55 8.40 8.16 1xmpC1 ALA 76 HA -0.01 0.10 0.38 -0.75 4.34 4.06 1xmpC1 ALA 76 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 1xmpC1 ALA 77 H -0.02 0.26 -0.41 -0.55 8.40 7.69 1xmpC1 ALA 77 HA -0.04 0.07 0.46 -0.75 4.34 4.07 1xmpC1 ALA 77 HB3 -0.03 0.00 0.08 -0.04 1.41 1.42 1xmpC1 LYS 78 H -0.09 0.43 -0.52 -0.55 8.42 7.68 1xmpC1 LYS 78 HA -0.19 0.10 0.73 -0.75 4.32 4.20 1xmpC1 LYS 78 HB2 -0.18 0.10 0.09 -0.04 1.87 1.83 1xmpC1 LYS 78 HB3 -0.25 -0.10 0.07 -0.04 1.79 1.47 1xmpC1 LYS 78 HG2 -0.56 0.04 -0.19 -0.04 1.46 0.71 1xmpC1 LYS 78 HG3 -1.13 -0.13 -0.02 -0.04 1.46 0.13 1xmpC1 LYS 78 HD2 -0.42 0.11 -0.01 -0.04 1.69 1.33 1xmpC1 LYS 78 HD3 -1.19 -0.07 -0.04 -0.04 1.68 0.33 1xmpC1 LYS 78 HE2 -0.80 -0.11 0.01 -0.04 2.99 2.05 1xmpC1 LYS 78 HE3 -0.35 0.05 0.07 -0.04 2.99 2.72 1xmpC1 THR 79 H -0.06 0.43 -0.03 -0.55 8.28 8.07 1xmpC1 THR 79 HA -0.05 0.06 0.54 -0.75 4.39 4.17 1xmpC1 THR 79 HB -0.05 0.22 -0.08 -0.04 4.32 4.38 1xmpC1 THR 79 HG23 -0.01 0.08 -0.16 -0.04 1.22 1.08 1xmpC1 ASN 80 H -0.03 0.07 0.09 -0.55 8.53 8.12 1xmpC1 ASN 80 HA -0.02 0.33 0.90 -0.75 4.76 5.21 1xmpC1 ASN 80 HB2 -0.03 -0.06 0.09 -0.04 2.88 2.84 1xmpC1 ASN 80 HB3 -0.02 -0.02 0.15 -0.04 2.79 2.85 1xmpC1 ASN 80 HD21 -0.02 0.02 0.05 -0.04 7.03 7.04 1xmpC1 ASN 80 HD22 -0.02 0.01 0.11 -0.04 7.74 7.80 1xmpC1 LEU 81 H -0.02 -0.05 -0.13 -0.55 8.37 7.62 1xmpC1 LEU 81 HA -0.02 0.13 0.66 -0.75 4.35 4.37 1xmpC1 LEU 81 HB2 -0.01 -0.09 -0.16 -0.04 1.64 1.34 1xmpC1 LEU 81 HB3 -0.00 0.17 -0.19 -0.04 1.64 1.58 1xmpC1 LEU 81 HG -0.03 -0.15 -0.03 -0.04 1.64 1.39 1xmpC1 LEU 81 HD13 -0.03 -0.02 -0.39 -0.04 0.93 0.45 1xmpC1 LEU 81 HD23 -0.02 0.04 0.01 -0.04 0.89 0.88 1xmpC1 PRO 82 HA 0.00 0.08 0.50 -0.51 4.44 4.52 1xmpC1 PRO 82 HB2 0.01 -0.06 -0.03 -0.04 2.28 2.16 1xmpC1 PRO 82 HB3 0.01 -0.00 0.08 -0.04 2.02 2.06 1xmpC1 PRO 82 HG2 0.01 0.04 0.15 -0.04 2.03 2.19 1xmpC1 PRO 82 HG3 0.00 0.01 0.11 -0.04 2.03 2.12 1xmpC1 PRO 82 HD2 -0.00 0.44 0.35 -0.04 3.68 4.43 1xmpC1 PRO 82 HD3 -0.01 0.13 0.27 -0.04 3.65 4.00 1xmpC1 VAL 83 H 0.01 0.22 0.18 -0.55 8.24 8.10 1xmpC1 VAL 83 HA 0.02 0.23 0.97 -0.75 4.13 4.60 1xmpC1 VAL 83 HB 0.01 0.07 0.16 -0.04 2.12 2.32 1xmpC1 VAL 83 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.77 1xmpC1 VAL 83 HG23 0.02 0.05 -0.24 -0.04 0.95 0.73 1xmpC1 ILE 84 H 0.02 0.74 0.39 -0.55 8.25 8.84 1xmpC1 ILE 84 HA 0.01 0.28 0.91 -0.75 4.18 4.62 1xmpC1 ILE 84 HB 0.01 -0.09 0.21 -0.04 1.89 1.98 1xmpC1 ILE 84 HG12 0.01 0.02 -0.11 -0.04 1.49 1.36 1xmpC1 ILE 84 HG13 0.01 0.02 -0.17 -0.04 1.21 1.04 1xmpC1 ILE 84 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 1xmpC1 ILE 84 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 1xmpC1 GLY 85 H 0.01 0.77 0.24 -0.55 8.43 8.89 1xmpC1 GLY 85 HA2 0.02 0.27 0.91 -0.51 4.01 4.69 1xmpC1 GLY 85 HA3 0.02 -0.01 0.21 -0.51 4.01 3.72 1xmpC1 VAL 86 H 0.02 0.62 0.29 -0.55 8.24 8.61 1xmpC1 VAL 86 HA 0.00 0.26 0.82 -0.75 4.13 4.45 1xmpC1 VAL 86 HB 0.01 -0.13 0.04 -0.04 2.12 2.00 1xmpC1 VAL 86 HG13 -0.00 -0.02 -0.27 -0.04 0.97 0.64 1xmpC1 VAL 86 HG23 0.01 0.03 -0.27 -0.04 0.95 0.68 1xmpC1 PRO 87 HA 0.01 0.19 0.70 -0.51 4.44 4.83 1xmpC1 PRO 87 HB2 0.00 -0.11 0.07 -0.04 2.28 2.20 1xmpC1 PRO 87 HB3 0.01 -0.04 -0.19 -0.04 2.02 1.76 1xmpC1 PRO 87 HG2 0.00 0.06 0.01 -0.04 2.03 2.06 1xmpC1 PRO 87 HG3 0.01 0.09 -0.03 -0.04 2.03 2.05 1xmpC1 PRO 87 HD2 -0.01 0.21 -0.08 -0.04 3.68 3.76 1xmpC1 PRO 87 HD3 0.00 0.32 0.19 -0.04 3.65 4.12 1xmpC1 VAL 88 H 0.01 0.58 0.29 -0.55 8.24 8.57 1xmpC1 VAL 88 HA 0.00 0.06 0.61 -0.75 4.13 4.05 1xmpC1 VAL 88 HB 0.02 -0.10 -0.25 -0.04 2.12 1.74 1xmpC1 VAL 88 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.74 1xmpC1 VAL 88 HG23 0.02 0.03 -0.10 -0.04 0.95 0.87 1xmpC1 GLN 89 H -0.00 0.16 0.11 -0.55 8.47 8.19 1xmpC1 GLN 89 HA -0.00 0.03 0.39 -0.75 4.36 4.02 1xmpC1 GLN 89 HB2 -0.02 0.01 0.04 -0.04 2.15 2.14 1xmpC1 GLN 89 HB3 -0.01 0.00 0.14 -0.04 2.02 2.11 1xmpC1 GLN 89 HG2 -0.00 0.08 -0.24 -0.04 2.40 2.19 1xmpC1 GLN 89 HG3 -0.01 0.14 -0.18 -0.04 2.39 2.30 1xmpC1 GLN 89 HE21 -0.02 0.04 0.00 -0.04 6.97 6.95 1xmpC1 GLN 89 HE22 -0.02 -0.09 -0.01 -0.04 7.69 7.53 1xmpC1 SER 90 H 0.01 -0.03 0.25 -0.55 8.46 8.14 1xmpC1 SER 90 HA 0.01 0.16 0.37 -0.75 4.49 4.27 1xmpC1 SER 90 HB2 0.01 0.03 0.10 -0.04 3.95 4.04 1xmpC1 SER 90 HB3 0.01 -0.02 0.15 -0.04 3.93 4.04 1xmpC1 LYS 91 H 0.01 0.11 0.15 -0.55 8.42 8.13 1xmpC1 LYS 91 HA 0.00 0.20 0.32 -0.75 4.32 4.08 1xmpC1 LYS 91 HB2 0.01 0.04 0.13 -0.04 1.87 2.00 1xmpC1 LYS 91 HB3 0.01 -0.10 0.19 -0.04 1.79 1.85 1xmpC1 LYS 91 HG2 0.00 0.03 -0.22 -0.04 1.46 1.24 1xmpC1 LYS 91 HG3 0.00 0.06 -0.00 -0.04 1.46 1.48 1xmpC1 LYS 91 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1xmpC1 LYS 91 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1xmpC1 LYS 91 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 1xmpC1 LYS 91 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1xmpC1 ALA 92 H 0.00 0.01 0.06 -0.55 8.40 7.92 1xmpC1 ALA 92 HA 0.00 0.21 0.45 -0.75 4.34 4.25 1xmpC1 ALA 92 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1xmpC1 LEU 93 H 0.00 -0.11 -0.13 -0.55 8.37 7.58 1xmpC1 LEU 93 HA 0.00 0.36 0.54 -0.75 4.35 4.50 1xmpC1 LEU 93 HB2 0.01 -0.11 0.09 -0.04 1.64 1.59 1xmpC1 LEU 93 HB3 0.01 -0.21 0.16 -0.04 1.64 1.56 1xmpC1 LEU 93 HG 0.01 0.07 0.03 -0.04 1.64 1.71 1xmpC1 LEU 93 HD13 0.00 0.04 -0.13 -0.04 0.93 0.80 1xmpC1 LEU 93 HD23 0.01 0.00 -0.00 -0.04 0.89 0.85 1xmpC1 ASN 94 H 0.00 0.28 -0.37 -0.55 8.53 7.89 1xmpC1 ASN 94 HA -0.00 0.26 0.28 -0.75 4.76 4.54 1xmpC1 ASN 94 HB2 -0.00 0.09 -0.29 -0.04 2.88 2.64 1xmpC1 ASN 94 HB3 -0.00 0.00 0.17 -0.04 2.79 2.92 1xmpC1 ASN 94 HD21 -0.00 0.06 -0.02 -0.04 7.03 7.03 1xmpC1 ASN 94 HD22 -0.00 -0.02 -0.11 -0.04 7.74 7.57 1xmpC1 GLY 95 H 0.00 -0.10 -0.14 -0.55 8.43 7.65 1xmpC1 GLY 95 HA2 0.01 -0.08 0.46 -0.51 4.01 3.88 1xmpC1 GLY 95 HA3 0.00 0.25 0.54 -0.51 4.01 4.29 1xmpC1 LEU 96 H 0.00 0.59 -0.20 -0.55 8.37 8.22 1xmpC1 LEU 96 HA 0.01 0.15 0.55 -0.75 4.35 4.30 1xmpC1 LEU 96 HB2 0.00 0.11 0.12 -0.04 1.64 1.84 1xmpC1 LEU 96 HB3 0.01 -0.03 0.17 -0.04 1.64 1.75 1xmpC1 LEU 96 HG 0.01 -0.04 -0.27 -0.04 1.64 1.30 1xmpC1 LEU 96 HD13 0.00 0.01 0.06 -0.04 0.93 0.96 1xmpC1 LEU 96 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 1xmpC1 ASP 97 H 0.01 0.00 -0.06 -0.55 8.40 7.81 1xmpC1 ASP 97 HA 0.02 0.18 0.50 -0.75 4.63 4.57 1xmpC1 ASP 97 HB2 0.03 0.13 -0.12 -0.04 2.71 2.71 1xmpC1 ASP 97 HB3 0.02 0.09 0.06 -0.04 2.70 2.82 1xmpC1 SER 98 H 0.02 -0.17 -0.19 -0.55 8.46 7.57 1xmpC1 SER 98 HA 0.03 0.13 0.39 -0.75 4.49 4.29 1xmpC1 SER 98 HB2 0.01 0.17 0.20 -0.04 3.95 4.29 1xmpC1 SER 98 HB3 0.02 0.10 0.27 -0.04 3.93 4.27 1xmpC1 LEU 99 H 0.01 0.55 -0.13 -0.55 8.37 8.25 1xmpC1 LEU 99 HA 0.01 0.05 0.37 -0.75 4.35 4.03 1xmpC1 LEU 99 HB2 0.00 -0.01 0.18 -0.04 1.64 1.77 1xmpC1 LEU 99 HB3 0.01 0.07 0.23 -0.04 1.64 1.92 1xmpC1 LEU 99 HG 0.01 0.02 -0.20 -0.04 1.64 1.42 1xmpC1 LEU 99 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 1xmpC1 LEU 99 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 1xmpC1 LEU 100 H 0.02 0.48 -0.05 -0.55 8.37 8.27 1xmpC1 LEU 100 HA 0.02 0.04 0.45 -0.75 4.35 4.10 1xmpC1 LEU 100 HB2 0.02 0.00 0.15 -0.04 1.64 1.77 1xmpC1 LEU 100 HB3 0.02 0.01 0.05 -0.04 1.64 1.67 1xmpC1 LEU 100 HG 0.01 0.13 0.14 -0.04 1.64 1.88 1xmpC1 LEU 100 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1xmpC1 LEU 100 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 1xmpC1 SER 101 H 0.04 0.47 -0.13 -0.55 8.46 8.30 1xmpC1 SER 101 HA 0.06 0.03 0.35 -0.75 4.49 4.17 1xmpC1 SER 101 HB2 0.08 0.09 0.12 -0.04 3.95 4.21 1xmpC1 SER 101 HB3 0.17 0.02 -0.08 -0.04 3.93 4.00 1xmpC1 ILE 102 H 0.03 0.27 -0.39 -0.55 8.25 7.61 1xmpC1 ILE 102 HA 0.03 0.10 0.73 -0.75 4.18 4.28 1xmpC1 ILE 102 HB 0.02 0.07 0.12 -0.04 1.89 2.07 1xmpC1 ILE 102 HG12 0.04 -0.08 -0.11 -0.04 1.49 1.30 1xmpC1 ILE 102 HG13 0.05 0.07 -0.04 -0.04 1.21 1.24 1xmpC1 ILE 102 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.68 1xmpC1 ILE 102 HD13 0.02 -0.06 -0.22 -0.04 0.88 0.58 1xmpC1 VAL 103 H 0.02 0.63 0.18 -0.55 8.24 8.52 1xmpC1 VAL 103 HA 0.01 0.10 0.33 -0.75 4.13 3.82 1xmpC1 VAL 103 HB 0.01 -0.03 0.15 -0.04 2.12 2.21 1xmpC1 VAL 103 HG13 0.01 0.01 -0.03 -0.04 0.97 0.92 1xmpC1 VAL 103 HG23 0.00 -0.01 0.08 -0.04 0.95 0.98 1xmpC1 GLN 104 H 0.01 0.33 -0.22 -0.55 8.47 8.04 1xmpC1 GLN 104 HA 0.00 0.08 0.28 -0.75 4.36 3.97 1xmpC1 GLN 104 HB2 0.01 0.14 0.11 -0.04 2.15 2.37 1xmpC1 GLN 104 HB3 0.00 -0.05 0.15 -0.04 2.02 2.09 1xmpC1 GLN 104 HG2 0.01 -0.06 0.06 -0.04 2.40 2.37 1xmpC1 GLN 104 HG3 0.01 -0.08 0.05 -0.04 2.39 2.33 1xmpC1 GLN 104 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1xmpC1 GLN 104 HE22 0.01 -0.03 0.00 -0.04 7.69 7.63 1xmpC1 MET 105 H 0.00 0.30 -0.55 -0.55 8.47 7.67 1xmpC1 MET 105 HA -0.00 0.00 0.35 -0.75 4.52 4.12 1xmpC1 MET 105 HB2 0.00 -0.11 0.09 -0.04 2.15 2.09 1xmpC1 MET 105 HB3 -0.00 0.27 0.03 -0.04 2.03 2.28 1xmpC1 MET 105 HG2 0.01 0.20 -0.01 -0.04 2.63 2.79 1xmpC1 MET 105 HG3 0.00 -0.05 -0.00 -0.04 2.56 2.47 1xmpC1 MET 105 HE3 -0.00 0.04 -0.00 -0.04 2.10 2.09 1xmpC1 PRO 106 HA -0.00 0.04 0.42 -0.51 4.44 4.39 1xmpC1 PRO 106 HB2 -0.00 0.07 0.00 -0.04 2.28 2.31 1xmpC1 PRO 106 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.05 1xmpC1 PRO 106 HG2 -0.01 0.06 -0.04 -0.04 2.03 2.00 1xmpC1 PRO 106 HG3 -0.01 -0.02 0.04 -0.04 2.03 2.00 1xmpC1 PRO 106 HD2 -0.01 0.14 0.16 -0.04 3.68 3.93 1xmpC1 PRO 106 HD3 -0.01 0.10 0.19 -0.04 3.65 3.89 1xmpC1 GLY 107 H -0.00 0.06 0.13 -0.55 8.43 8.07 1xmpC1 GLY 107 HA2 -0.00 0.01 0.36 -0.51 4.01 3.87 1xmpC1 GLY 107 HA3 -0.00 -0.00 0.34 -0.51 4.01 3.83 1xmpC1 GLY 108 H -0.00 0.10 0.11 -0.55 8.43 8.08 1xmpC1 GLY 108 HA2 -0.01 -0.04 0.37 -0.51 4.01 3.83 1xmpC1 GLY 108 HA3 -0.01 0.18 0.81 -0.51 4.01 4.48 1xmpC1 VAL 109 H -0.01 0.47 -0.21 -0.55 8.24 7.94 1xmpC1 VAL 109 HA -0.01 0.27 0.86 -0.75 4.13 4.50 1xmpC1 VAL 109 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 1xmpC1 VAL 109 HG13 -0.01 0.04 -0.23 -0.04 0.97 0.73 1xmpC1 VAL 109 HG23 -0.01 0.00 -0.26 -0.04 0.95 0.64 1xmpC1 PRO 110 HA -0.00 0.06 0.48 -0.51 4.44 4.46 1xmpC1 PRO 110 HB2 0.00 -0.01 -0.12 -0.04 2.28 2.11 1xmpC1 PRO 110 HB3 -0.00 -0.02 0.03 -0.04 2.02 1.99 1xmpC1 PRO 110 HG2 -0.00 0.07 0.04 -0.04 2.03 2.10 1xmpC1 PRO 110 HG3 -0.00 -0.01 0.00 -0.04 2.03 1.98 1xmpC1 PRO 110 HD2 -0.01 0.28 0.03 -0.04 3.68 3.94 1xmpC1 PRO 110 HD3 -0.00 -0.06 -0.20 -0.04 3.65 3.35 1xmpC1 VAL 111 H 0.00 0.23 0.21 -0.55 8.24 8.13 1xmpC1 VAL 111 HA 0.01 0.23 0.52 -0.75 4.13 4.14 1xmpC1 VAL 111 HB 0.01 0.10 0.08 -0.04 2.12 2.27 1xmpC1 VAL 111 HG13 0.01 -0.04 -0.34 -0.04 0.97 0.56 1xmpC1 VAL 111 HG23 0.01 0.00 -0.25 -0.04 0.95 0.67 1xmpC1 ALA 112 H 0.01 0.68 0.25 -0.55 8.40 8.79 1xmpC1 ALA 112 HA 0.00 0.06 0.64 -0.75 4.34 4.29 1xmpC1 ALA 112 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1xmpC1 THR 113 H 0.00 0.20 0.25 -0.55 8.28 8.19 1xmpC1 THR 113 HA 0.01 0.17 0.81 -0.75 4.39 4.63 1xmpC1 THR 113 HB 0.00 -0.04 0.13 -0.04 4.32 4.37 1xmpC1 THR 113 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1xmpC1 VAL 114 H 0.00 0.50 0.31 -0.55 8.24 8.50 1xmpC1 VAL 114 HA -0.01 0.20 0.92 -0.75 4.13 4.49 1xmpC1 VAL 114 HB -0.01 -0.19 0.18 -0.04 2.12 2.05 1xmpC1 VAL 114 HG13 -0.01 0.02 -0.26 -0.04 0.97 0.68 1xmpC1 VAL 114 HG23 -0.01 0.08 -0.12 -0.04 0.95 0.86 1xmpC1 ALA 115 H -0.02 0.08 0.12 -0.55 8.40 8.03 1xmpC1 ALA 115 HA -0.01 0.08 0.26 -0.75 4.34 3.91 1xmpC1 ALA 115 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 1xmpC1 ILE 116 H -0.02 0.10 0.19 -0.55 8.25 7.97 1xmpC1 ILE 116 HA -0.01 0.23 0.62 -0.75 4.18 4.26 1xmpC1 ILE 116 HB -0.02 -0.02 0.15 -0.04 1.89 1.96 1xmpC1 ILE 116 HG12 -0.00 -0.03 0.08 -0.04 1.49 1.49 1xmpC1 ILE 116 HG13 -0.01 0.01 0.14 -0.04 1.21 1.31 1xmpC1 ILE 116 HG23 -0.01 0.01 -0.18 -0.04 0.93 0.70 1xmpC1 ILE 116 HD13 -0.01 0.04 0.01 -0.04 0.88 0.88 1xmpC1 GLY 117 H -0.02 0.68 0.34 -0.55 8.43 8.88 1xmpC1 GLY 117 HA2 -0.04 -0.06 0.38 -0.51 4.01 3.78 1xmpC1 GLY 117 HA3 -0.06 0.06 0.40 -0.51 4.01 3.90 1xmpC1 LYS 118 H -0.14 0.19 0.22 -0.55 8.42 8.13 1xmpC1 LYS 118 HA -0.24 0.09 0.29 -0.75 4.32 3.71 1xmpC1 LYS 118 HB2 -0.35 0.03 0.16 -0.04 1.87 1.66 1xmpC1 LYS 118 HB3 -1.04 0.07 0.10 -0.04 1.79 0.87 1xmpC1 LYS 118 HG2 -0.25 0.08 0.13 -0.04 1.46 1.37 1xmpC1 LYS 118 HG3 -0.16 -0.14 0.14 -0.04 1.46 1.27 1xmpC1 LYS 118 HD2 -0.17 0.01 0.06 -0.04 1.69 1.55 1xmpC1 LYS 118 HD3 -0.37 0.05 0.06 -0.04 1.68 1.38 1xmpC1 LYS 118 HE2 0.15 0.15 -0.01 -0.04 2.99 3.24 1xmpC1 LYS 118 HE3 -0.01 -0.08 0.00 -0.04 2.99 2.86 1xmpC1 ALA 119 H -0.14 0.14 -0.09 -0.55 8.40 7.77 1xmpC1 ALA 119 HA -0.12 0.10 0.50 -0.75 4.34 4.07 1xmpC1 ALA 119 HB3 -0.07 0.04 0.03 -0.04 1.41 1.36 1xmpC1 GLY 120 H -0.06 0.23 -0.46 -0.55 8.43 7.60 1xmpC1 GLY 120 HA2 -0.03 -0.09 0.51 -0.51 4.01 3.89 1xmpC1 GLY 120 HA3 -0.03 0.51 0.20 -0.51 4.01 4.18 1xmpC1 SER 121 H -0.05 0.49 -0.16 -0.55 8.46 8.18 1xmpC1 SER 121 HA -0.01 0.01 0.35 -0.75 4.49 4.10 1xmpC1 SER 121 HB2 0.00 -0.03 -0.03 -0.04 3.95 3.86 1xmpC1 SER 121 HB3 0.00 0.10 0.15 -0.04 3.93 4.14 1xmpC1 THR 122 H -0.06 0.64 -0.13 -0.55 8.28 8.18 1xmpC1 THR 122 HA 0.01 0.07 0.23 -0.75 4.39 3.95 1xmpC1 THR 122 HB -0.05 0.09 0.16 -0.04 4.32 4.48 1xmpC1 THR 122 HG23 -0.01 -0.00 -0.11 -0.04 1.22 1.05 1xmpC1 ASN 123 H -0.03 0.52 -0.24 -0.55 8.53 8.23 1xmpC1 ASN 123 HA -0.02 -0.00 0.41 -0.75 4.76 4.40 1xmpC1 ASN 123 HB2 -0.03 0.04 0.22 -0.04 2.88 3.08 1xmpC1 ASN 123 HB3 -0.02 -0.03 0.04 -0.04 2.79 2.74 1xmpC1 ASN 123 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.94 1xmpC1 ASN 123 HD22 -0.02 -0.08 -0.02 -0.04 7.74 7.57 1xmpC1 ALA 124 H -0.01 0.57 -0.22 -0.55 8.40 8.19 1xmpC1 ALA 124 HA -0.01 0.03 0.45 -0.75 4.34 4.06 1xmpC1 ALA 124 HB3 -0.00 0.02 0.01 -0.04 1.41 1.39 1xmpC1 GLY 125 H -0.02 0.42 -0.15 -0.55 8.43 8.14 1xmpC1 GLY 125 HA2 -0.04 0.02 0.39 -0.51 4.01 3.87 1xmpC1 GLY 125 HA3 -0.04 0.11 0.38 -0.51 4.01 3.95 1xmpC1 LEU 126 H -0.02 0.43 -0.10 -0.55 8.37 8.13 1xmpC1 LEU 126 HA -0.02 0.05 0.40 -0.75 4.35 4.03 1xmpC1 LEU 126 HB2 -0.02 0.04 0.13 -0.04 1.64 1.76 1xmpC1 LEU 126 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 1xmpC1 LEU 126 HG -0.02 0.05 0.01 -0.04 1.64 1.64 1xmpC1 LEU 126 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1xmpC1 LEU 126 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.81 1xmpC1 LEU 127 H -0.01 0.62 -0.16 -0.55 8.37 8.27 1xmpC1 LEU 127 HA -0.01 -0.00 0.35 -0.75 4.35 3.93 1xmpC1 LEU 127 HB2 -0.01 0.02 0.07 -0.04 1.64 1.69 1xmpC1 LEU 127 HB3 -0.00 0.06 0.11 -0.04 1.64 1.77 1xmpC1 LEU 127 HG 0.00 0.01 -0.21 -0.04 1.64 1.40 1xmpC1 LEU 127 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1xmpC1 LEU 127 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 1xmpC1 ALA 128 H -0.00 0.63 -0.15 -0.55 8.40 8.33 1xmpC1 ALA 128 HA 0.02 0.01 0.42 -0.75 4.34 4.03 1xmpC1 ALA 128 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1xmpC1 ALA 129 H -0.00 0.48 -0.29 -0.55 8.40 8.04 1xmpC1 ALA 129 HA 0.03 0.01 0.42 -0.75 4.34 4.04 1xmpC1 ALA 129 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 1xmpC1 GLN 130 H -0.01 0.63 -0.06 -0.55 8.47 8.48 1xmpC1 GLN 130 HA -0.07 -0.02 0.43 -0.75 4.36 3.95 1xmpC1 GLN 130 HB2 -0.02 0.12 0.16 -0.04 2.15 2.37 1xmpC1 GLN 130 HB3 -0.03 -0.04 -0.03 -0.04 2.02 1.88 1xmpC1 GLN 130 HG2 -0.10 -0.05 0.00 -0.04 2.40 2.20 1xmpC1 GLN 130 HG3 -0.05 0.20 0.03 -0.04 2.39 2.53 1xmpC1 GLN 130 HE21 -0.03 -0.04 -0.06 -0.04 6.97 6.80 1xmpC1 GLN 130 HE22 -0.06 -0.01 -0.06 -0.04 7.69 7.53 1xmpC1 ILE 131 H 0.02 0.58 -0.18 -0.55 8.25 8.12 1xmpC1 ILE 131 HA 0.04 0.01 0.46 -0.75 4.18 3.93 1xmpC1 ILE 131 HB 0.03 0.13 0.17 -0.04 1.89 2.18 1xmpC1 ILE 131 HG12 0.02 -0.05 0.01 -0.04 1.49 1.43 1xmpC1 ILE 131 HG13 0.01 0.08 0.03 -0.04 1.21 1.30 1xmpC1 ILE 131 HG23 0.03 -0.00 -0.10 -0.04 0.93 0.82 1xmpC1 ILE 131 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 1xmpC1 LEU 132 H 0.06 0.60 -0.02 -0.55 8.37 8.46 1xmpC1 LEU 132 HA 0.13 0.04 0.54 -0.75 4.35 4.31 1xmpC1 LEU 132 HB2 0.10 0.11 0.19 -0.04 1.64 2.00 1xmpC1 LEU 132 HB3 0.21 -0.09 0.09 -0.04 1.64 1.81 1xmpC1 LEU 132 HG 0.07 0.15 0.07 -0.04 1.64 1.88 1xmpC1 LEU 132 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.90 1xmpC1 LEU 132 HD23 0.11 -0.00 0.04 -0.04 0.89 0.99 1xmpC1 GLY 133 H 0.08 0.74 -0.19 -0.55 8.43 8.51 1xmpC1 GLY 133 HA2 0.17 0.06 0.45 -0.51 4.01 4.18 1xmpC1 GLY 133 HA3 0.08 0.01 0.28 -0.51 4.01 3.88 1xmpC1 SER 134 H 0.11 0.45 -0.50 -0.55 8.46 7.97 1xmpC1 SER 134 HA 0.13 0.03 0.60 -0.75 4.49 4.50 1xmpC1 SER 134 HB2 0.07 -0.10 0.13 -0.04 3.95 4.01 1xmpC1 SER 134 HB3 0.08 0.02 0.12 -0.04 3.93 4.10 1xmpC1 PHE 135 H 0.17 0.34 -0.21 -0.55 8.34 8.09 1xmpC1 PHE 135 HA -0.07 0.16 0.88 -0.75 4.62 4.84 1xmpC1 PHE 135 HB2 -0.11 0.01 0.00 -0.04 3.15 3.02 1xmpC1 PHE 135 HB3 -0.26 0.10 0.15 -0.04 3.06 3.01 1xmpC1 PHE 135 HD2 -0.76 0.02 -0.06 -0.04 7.28 6.45 1xmpC1 PHE 135 HE2 -0.11 -0.03 0.01 -0.04 7.38 7.21 1xmpC1 PHE 135 HZ -0.05 -0.03 0.02 -0.04 7.32 7.22 1xmpC1 HIS 136 H 0.19 0.60 0.24 -0.55 8.41 8.90 1xmpC1 HIS 136 HA -0.03 0.11 0.81 -0.75 4.63 4.76 1xmpC1 HIS 136 HB2 0.12 0.09 0.12 -0.04 3.26 3.56 1xmpC1 HIS 136 HB3 0.08 -0.17 0.09 -0.04 3.20 3.16 1xmpC1 HIS 136 HD2 0.15 0.03 0.08 -0.04 6.97 7.19 1xmpC1 HIS 136 HE1 0.30 -0.00 0.00 -0.04 7.75 8.00 1xmpC1 ASP 137 H -0.01 0.28 0.15 -0.55 8.40 8.27 1xmpC1 ASP 137 HA 0.05 0.15 0.36 -0.75 4.63 4.44 1xmpC1 ASP 137 HB2 -0.01 -0.02 0.10 -0.04 2.71 2.74 1xmpC1 ASP 137 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.66 1xmpC1 ASP 138 H 0.07 0.11 -0.21 -0.55 8.40 7.82 1xmpC1 ASP 138 HA 0.03 0.07 0.44 -0.75 4.63 4.42 1xmpC1 ASP 138 HB2 0.01 0.06 0.02 -0.04 2.71 2.76 1xmpC1 ASP 138 HB3 0.02 0.00 0.09 -0.04 2.70 2.77 1xmpC1 ILE 139 H 0.10 0.18 -0.19 -0.55 8.25 7.79 1xmpC1 ILE 139 HA 0.04 0.10 0.44 -0.75 4.18 4.00 1xmpC1 ILE 139 HB 0.13 0.11 0.06 -0.04 1.89 2.15 1xmpC1 ILE 139 HG12 0.02 0.10 0.01 -0.04 1.49 1.58 1xmpC1 ILE 139 HG13 0.02 -0.13 0.01 -0.04 1.21 1.08 1xmpC1 ILE 139 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 1xmpC1 ILE 139 HD13 0.05 0.02 -0.01 -0.04 0.88 0.90 1xmpC1 HIS 140 H 0.17 0.41 -0.06 -0.55 8.41 8.38 1xmpC1 HIS 140 HA 0.03 0.02 0.43 -0.75 4.63 4.36 1xmpC1 HIS 140 HB2 0.03 0.24 0.17 -0.04 3.26 3.65 1xmpC1 HIS 140 HB3 0.01 0.02 0.13 -0.04 3.20 3.33 1xmpC1 HIS 140 HD2 0.01 -0.07 -0.19 -0.04 6.97 6.68 1xmpC1 HIS 140 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 1xmpC1 ASP 141 H 0.12 0.71 -0.09 -0.55 8.40 8.60 1xmpC1 ASP 141 HA 0.10 -0.02 0.40 -0.75 4.63 4.36 1xmpC1 ASP 141 HB2 0.04 0.12 0.19 -0.04 2.71 3.01 1xmpC1 ASP 141 HB3 0.03 -0.07 0.04 -0.04 2.70 2.67 1xmpC1 ALA 142 H 0.04 0.53 -0.23 -0.55 8.40 8.20 1xmpC1 ALA 142 HA 0.02 -0.02 0.46 -0.75 4.34 4.04 1xmpC1 ALA 142 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 1xmpC1 LEU 143 H -0.00 0.61 -0.08 -0.55 8.37 8.34 1xmpC1 LEU 143 HA -0.02 -0.01 0.49 -0.75 4.35 4.05 1xmpC1 LEU 143 HB2 -0.12 0.18 0.15 -0.04 1.64 1.81 1xmpC1 LEU 143 HB3 -0.08 -0.09 -0.01 -0.04 1.64 1.42 1xmpC1 LEU 143 HG -0.04 0.15 0.02 -0.04 1.64 1.73 1xmpC1 LEU 143 HD13 -0.12 -0.03 -0.23 -0.04 0.93 0.50 1xmpC1 LEU 143 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.78 1xmpC1 GLU 144 H 0.02 0.51 -0.21 -0.55 8.60 8.37 1xmpC1 GLU 144 HA 0.01 -0.00 0.47 -0.75 4.29 4.02 1xmpC1 GLU 144 HB2 0.07 0.18 0.21 -0.04 2.09 2.51 1xmpC1 GLU 144 HB3 0.04 -0.06 0.01 -0.04 1.99 1.94 1xmpC1 GLU 144 HG2 0.13 0.09 0.02 -0.04 2.34 2.54 1xmpC1 GLU 144 HG3 0.13 -0.03 -0.00 -0.04 2.34 2.40 1xmpC1 LEU 145 H 0.02 0.55 -0.06 -0.55 8.37 8.34 1xmpC1 LEU 145 HA 0.01 -0.01 0.42 -0.75 4.35 4.02 1xmpC1 LEU 145 HB2 0.01 0.14 0.20 -0.04 1.64 1.95 1xmpC1 LEU 145 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.55 1xmpC1 LEU 145 HG 0.02 0.12 0.06 -0.04 1.64 1.79 1xmpC1 LEU 145 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 1xmpC1 LEU 145 HD23 0.01 -0.02 0.01 -0.04 0.89 0.84 1xmpC1 ARG 146 H 0.00 0.61 -0.15 -0.55 8.46 8.37 1xmpC1 ARG 146 HA 0.00 0.01 0.44 -0.75 4.34 4.04 1xmpC1 ARG 146 HB2 -0.00 0.11 0.12 -0.04 1.90 2.09 1xmpC1 ARG 146 HB3 -0.01 0.09 0.17 -0.04 1.80 2.01 1xmpC1 ARG 146 HG2 -0.00 -0.06 -0.20 -0.04 1.67 1.36 1xmpC1 ARG 146 HG3 -0.00 -0.02 0.02 -0.04 1.67 1.62 1xmpC1 ARG 146 HD2 -0.00 0.06 -0.04 -0.04 3.22 3.19 1xmpC1 ARG 146 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1xmpC1 ARG 147 H -0.00 0.62 -0.12 -0.55 8.46 8.41 1xmpC1 ARG 147 HA -0.01 -0.02 0.51 -0.75 4.34 4.07 1xmpC1 ARG 147 HB2 -0.01 0.03 0.13 -0.04 1.90 2.00 1xmpC1 ARG 147 HB3 -0.00 0.15 0.17 -0.04 1.80 2.08 1xmpC1 ARG 147 HG2 -0.00 -0.02 -0.16 -0.04 1.67 1.45 1xmpC1 ARG 147 HG3 -0.01 -0.07 0.05 -0.04 1.67 1.60 1xmpC1 ARG 147 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.21 1xmpC1 ARG 147 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.12 1xmpC1 GLU 148 H 0.00 0.57 -0.16 -0.55 8.60 8.47 1xmpC1 GLU 148 HA 0.00 -0.02 0.46 -0.75 4.29 3.98 1xmpC1 GLU 148 HB2 0.01 0.00 0.11 -0.04 2.09 2.17 1xmpC1 GLU 148 HB3 0.01 0.12 0.22 -0.04 1.99 2.29 1xmpC1 GLU 148 HG2 0.00 -0.00 -0.27 -0.04 2.34 2.03 1xmpC1 GLU 148 HG3 0.00 -0.06 0.02 -0.04 2.34 2.26 1xmpC1 ALA 149 H 0.00 0.57 -0.18 -0.55 8.40 8.24 1xmpC1 ALA 149 HA 0.00 0.00 0.45 -0.75 4.34 4.04 1xmpC1 ALA 149 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1xmpC1 ILE 150 H -0.00 0.46 -0.13 -0.55 8.25 8.03 1xmpC1 ILE 150 HA -0.00 0.02 0.52 -0.75 4.18 3.96 1xmpC1 ILE 150 HB -0.00 0.11 0.19 -0.04 1.89 2.15 1xmpC1 ILE 150 HG12 -0.00 -0.06 0.03 -0.04 1.49 1.42 1xmpC1 ILE 150 HG13 -0.00 0.08 0.08 -0.04 1.21 1.32 1xmpC1 ILE 150 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1xmpC1 ILE 150 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 1xmpC1 GLU 151 H -0.00 0.62 -0.09 -0.55 8.60 8.58 1xmpC1 GLU 151 HA -0.00 -0.02 0.40 -0.75 4.29 3.92 1xmpC1 GLU 151 HB2 -0.00 0.08 0.14 -0.04 2.09 2.28 1xmpC1 GLU 151 HB3 0.00 0.13 0.15 -0.04 1.99 2.23 1xmpC1 GLU 151 HG2 -0.00 -0.05 0.05 -0.04 2.34 2.30 1xmpC1 GLU 151 HG3 0.00 -0.01 0.00 -0.04 2.34 2.29 1xmpC1 LYS 152 H -0.00 0.51 -0.18 -0.55 8.42 8.20 1xmpC1 LYS 152 HA -0.00 -0.01 0.40 -0.75 4.32 3.96 1xmpC1 LYS 152 HB2 0.00 0.02 0.12 -0.04 1.87 1.97 1xmpC1 LYS 152 HB3 0.00 0.11 0.16 -0.04 1.79 2.02 1xmpC1 LYS 152 HG2 0.00 0.01 -0.19 -0.04 1.46 1.24 1xmpC1 LYS 152 HG3 0.00 -0.05 0.03 -0.04 1.46 1.40 1xmpC1 LYS 152 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1xmpC1 LYS 152 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1xmpC1 LYS 152 HE2 0.00 0.01 -0.03 -0.04 2.99 2.92 1xmpC1 LYS 152 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1xmpC1 ASP 153 H -0.00 0.54 -0.14 -0.55 8.40 8.25 1xmpC1 ASP 153 HA -0.00 -0.01 0.38 -0.75 4.63 4.24 1xmpC1 ASP 153 HB2 -0.00 0.04 0.14 -0.04 2.71 2.85 1xmpC1 ASP 153 HB3 -0.00 0.08 0.19 -0.04 2.70 2.92 1xmpC1 VAL 154 H -0.00 0.63 -0.12 -0.55 8.24 8.19 1xmpC1 VAL 154 HA -0.00 0.01 0.39 -0.75 4.13 3.77 1xmpC1 VAL 154 HB -0.00 0.06 0.15 -0.04 2.12 2.28 1xmpC1 VAL 154 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.78 1xmpC1 VAL 154 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 1xmpC1 ARG 155 H -0.00 0.62 -0.03 -0.55 8.46 8.49 1xmpC1 ARG 155 HA -0.00 -0.03 0.35 -0.75 4.34 3.90 1xmpC1 ARG 155 HB2 -0.00 -0.01 0.12 -0.04 1.90 1.97 1xmpC1 ARG 155 HB3 -0.00 0.05 0.13 -0.04 1.80 1.93 1xmpC1 ARG 155 HG2 -0.00 0.01 -0.18 -0.04 1.67 1.46 1xmpC1 ARG 155 HG3 -0.00 -0.05 0.04 -0.04 1.67 1.62 1xmpC1 ARG 155 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.11 1xmpC1 ARG 155 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1xmpC1 GLU 156 H -0.00 0.62 -0.24 -0.55 8.60 8.43 1xmpC1 GLU 156 HA -0.00 0.07 0.47 -0.75 4.29 4.08 1xmpC1 GLU 156 HB2 -0.00 0.17 0.08 -0.04 2.09 2.30 1xmpC1 GLU 156 HB3 -0.00 -0.09 0.05 -0.04 1.99 1.91 1xmpC1 GLU 156 HG2 -0.00 -0.04 -0.05 -0.04 2.34 2.20 1xmpC1 GLU 156 HG3 -0.00 -0.00 -0.03 -0.04 2.34 2.27