============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 4 0.840 20.132 98.258 8.089 -99.200 -91.000 HIS 9 0.900 26.092 88.052 -3.194 -99.200 -91.000 TYR 18 0.840 12.048 100.664 -9.283 -99.200 -91.000 PHE 21 1.000 12.860 96.482 -0.417 -99.200 -91.000 TYR 44 0.840 24.600 100.314 5.387 -99.200 -91.000 TYR 46 0.840 20.679 104.530 4.936 -99.200 -91.000 PHE 49 1.000 8.920 101.718 -0.314 -99.200 -91.000 PHE 64 1.000 12.889 88.818 9.221 -99.200 -91.000 TRP 76 1.040 9.992 101.503 10.959 -99.200 -91.000 TRP6 76 1.020 9.061 102.699 9.154 -99.200 -91.000 PHE 92 1.000 23.247 83.197 21.796 -99.200 -91.000 TYR 106 0.840 8.734 90.103 13.423 -99.200 -91.000 PHE 109 1.000 12.080 84.422 20.711 -99.200 -91.000 PHE 112 1.000 7.542 86.243 24.748 -99.200 -91.000 TYR 130 0.840 25.237 81.996 16.549 -99.200 -91.000 PHE 132 1.000 22.973 87.296 17.617 -99.200 -91.000 HIS 134 0.900 18.587 95.392 20.389 -99.200 -91.000 PHE 135 1.000 11.447 90.831 22.277 -99.200 -91.000 PHE 159 1.000 21.160 80.301 27.275 -99.200 -91.000 PHE 163 1.000 25.010 90.347 21.818 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cvjE1 ALA 11 HA 0.41 -0.04 0.16 -0.75 4.34 4.11 1cvjE1 ALA 11 HB3 0.17 -0.02 -0.07 -0.04 1.41 1.44 1cvjE1 SER 12 H 0.32 0.24 0.13 -0.55 8.46 8.60 1cvjE1 SER 12 HA 0.19 0.18 1.04 -0.75 4.49 5.14 1cvjE1 SER 12 HB2 0.17 -0.00 0.16 -0.04 3.95 4.24 1cvjE1 SER 12 HB3 0.19 -0.04 -0.06 -0.04 3.93 3.98 1cvjE1 LEU 13 H 0.12 0.52 0.25 -0.55 8.37 8.71 1cvjE1 LEU 13 HA 0.07 0.15 1.12 -0.75 4.35 4.93 1cvjE1 LEU 13 HB2 -0.13 0.01 0.09 -0.04 1.64 1.57 1cvjE1 LEU 13 HB3 -0.20 0.08 -0.06 -0.04 1.64 1.42 1cvjE1 LEU 13 HG -0.11 -0.05 -0.20 -0.04 1.64 1.25 1cvjE1 LEU 13 HD13 -0.24 0.05 -0.05 -0.04 0.93 0.64 1cvjE1 LEU 13 HD23 -0.89 0.01 -0.21 -0.04 0.89 -0.24 1cvjE1 TYR 14 H 0.15 1.33 0.36 -0.55 8.29 9.57 1cvjE1 TYR 14 HA -0.09 0.15 0.87 -0.75 4.56 4.74 1cvjE1 TYR 14 HB2 0.00 -0.12 -0.03 -0.04 3.06 2.87 1cvjE1 TYR 14 HB3 -0.00 0.16 -0.05 -0.04 2.98 3.04 1cvjE1 TYR 14 HD2 -0.14 -0.04 -0.15 -0.04 7.15 6.78 1cvjE1 TYR 14 HE2 -0.33 -0.00 -0.12 -0.04 6.85 6.36 1cvjE1 VAL 15 H -0.51 0.55 0.26 -0.55 8.24 7.98 1cvjE1 VAL 15 HA -0.27 0.25 0.91 -0.75 4.13 4.27 1cvjE1 VAL 15 HB -0.23 0.03 -0.11 -0.04 2.12 1.76 1cvjE1 VAL 15 HG13 -0.29 -0.03 -0.07 -0.04 0.97 0.54 1cvjE1 VAL 15 HG23 -0.00 -0.01 -0.19 -0.04 0.95 0.70 1cvjE1 GLY 16 H -0.31 0.78 0.24 -0.55 8.43 8.60 1cvjE1 GLY 16 HA2 -0.21 0.18 1.12 -0.51 4.01 4.60 1cvjE1 GLY 16 HA3 -0.19 -0.02 0.41 -0.51 4.01 3.70 1cvjE1 ASP 17 H 0.05 0.19 0.24 -0.55 8.40 8.33 1cvjE1 ASP 17 HA 0.05 0.01 0.36 -0.75 4.63 4.29 1cvjE1 ASP 17 HB2 0.06 0.07 0.09 -0.04 2.71 2.88 1cvjE1 ASP 17 HB3 0.06 0.09 0.25 -0.04 2.70 3.06 1cvjE1 LEU 18 H 0.02 0.35 0.02 -0.55 8.37 8.21 1cvjE1 LEU 18 HA 0.04 0.18 0.57 -0.75 4.35 4.38 1cvjE1 LEU 18 HB2 -0.00 0.13 -0.25 -0.04 1.64 1.48 1cvjE1 LEU 18 HB3 0.02 0.05 -0.25 -0.04 1.64 1.42 1cvjE1 LEU 18 HG 0.01 -0.04 -0.14 -0.04 1.64 1.43 1cvjE1 LEU 18 HD13 -0.02 0.01 -0.37 -0.04 0.93 0.51 1cvjE1 LEU 18 HD23 -0.06 -0.02 -0.24 -0.04 0.89 0.52 1cvjE1 HIS 19 H 0.14 0.16 0.13 -0.55 8.41 8.28 1cvjE1 HIS 19 HA 0.01 0.16 0.47 -0.75 4.63 4.52 1cvjE1 HIS 19 HB2 0.01 0.19 0.15 -0.04 3.26 3.56 1cvjE1 HIS 19 HB3 0.00 -0.11 0.13 -0.04 3.20 3.18 1cvjE1 HIS 19 HD2 0.01 0.18 0.07 -0.04 6.97 7.18 1cvjE1 HIS 19 HE1 0.00 0.02 -0.04 -0.04 7.75 7.70 1cvjE1 PRO 20 HA 0.05 0.05 0.39 -0.51 4.44 4.41 1cvjE1 PRO 20 HB2 0.03 0.01 0.07 -0.04 2.28 2.35 1cvjE1 PRO 20 HB3 -0.02 0.05 0.14 -0.04 2.02 2.14 1cvjE1 PRO 20 HG2 -0.13 0.01 0.03 -0.04 2.03 1.90 1cvjE1 PRO 20 HG3 -0.17 0.06 0.08 -0.04 2.03 1.95 1cvjE1 PRO 20 HD2 -1.03 0.09 0.23 -0.04 3.68 2.93 1cvjE1 PRO 20 HD3 -0.21 0.19 0.20 -0.04 3.65 3.79 1cvjE1 ASP 21 H 0.87 0.00 -0.70 -0.55 8.40 8.02 1cvjE1 ASP 21 HA 0.07 0.25 0.89 -0.75 4.63 5.08 1cvjE1 ASP 21 HB2 -0.29 -0.00 -0.03 -0.04 2.71 2.34 1cvjE1 ASP 21 HB3 -0.06 -0.02 0.10 -0.04 2.70 2.67 1cvjE1 VAL 22 H 0.09 0.53 -0.11 -0.55 8.24 8.20 1cvjE1 VAL 22 HA -0.02 -0.01 0.53 -0.75 4.13 3.88 1cvjE1 VAL 22 HB 0.04 0.10 0.07 -0.04 2.12 2.28 1cvjE1 VAL 22 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.70 1cvjE1 VAL 22 HG23 0.02 -0.02 -0.02 -0.04 0.95 0.89 1cvjE1 THR 23 H -0.00 0.04 0.17 -0.55 8.28 7.94 1cvjE1 THR 23 HA -0.00 0.31 0.76 -0.75 4.39 4.71 1cvjE1 THR 23 HB -0.00 -0.12 0.19 -0.04 4.32 4.34 1cvjE1 THR 23 HG23 -0.01 0.10 -0.02 -0.04 1.22 1.25 1cvjE1 GLU 24 H -0.00 0.22 0.14 -0.55 8.60 8.42 1cvjE1 GLU 24 HA 0.02 0.14 0.36 -0.75 4.29 4.06 1cvjE1 GLU 24 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 1cvjE1 GLU 24 HB3 0.00 0.10 -0.00 -0.04 1.99 2.05 1cvjE1 GLU 24 HG2 -0.02 -0.01 -0.08 -0.04 2.34 2.18 1cvjE1 GLU 24 HG3 -0.02 -0.01 0.10 -0.04 2.34 2.37 1cvjE1 ALA 25 H 0.01 0.07 -0.09 -0.55 8.40 7.84 1cvjE1 ALA 25 HA 0.05 0.13 0.38 -0.75 4.34 4.14 1cvjE1 ALA 25 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1cvjE1 MET 26 H 0.02 0.02 -0.18 -0.55 8.47 7.78 1cvjE1 MET 26 HA 0.02 0.07 0.32 -0.75 4.52 4.17 1cvjE1 MET 26 HB2 0.01 0.13 0.04 -0.04 2.15 2.29 1cvjE1 MET 26 HB3 -0.01 0.06 0.02 -0.04 2.03 2.07 1cvjE1 MET 26 HG2 -0.01 0.06 0.05 -0.04 2.63 2.70 1cvjE1 MET 26 HG3 0.00 -0.14 0.11 -0.04 2.56 2.49 1cvjE1 MET 26 HE3 -0.04 0.02 -0.02 -0.04 2.10 2.02 1cvjE1 LEU 27 H 0.06 0.30 -0.52 -0.55 8.37 7.67 1cvjE1 LEU 27 HA 0.15 0.06 0.38 -0.75 4.35 4.18 1cvjE1 LEU 27 HB2 0.09 0.05 0.07 -0.04 1.64 1.81 1cvjE1 LEU 27 HB3 0.18 -0.02 -0.11 -0.04 1.64 1.65 1cvjE1 LEU 27 HG 0.06 0.08 -0.12 -0.04 1.64 1.62 1cvjE1 LEU 27 HD13 -0.01 -0.03 -0.23 -0.04 0.93 0.62 1cvjE1 LEU 27 HD23 0.23 0.00 -0.11 -0.04 0.89 0.97 1cvjE1 TYR 28 H 0.18 0.52 -0.13 -0.55 8.29 8.31 1cvjE1 TYR 28 HA 0.04 -0.01 0.40 -0.75 4.56 4.23 1cvjE1 TYR 28 HB2 -0.01 -0.01 0.12 -0.04 3.06 3.12 1cvjE1 TYR 28 HB3 -0.00 0.10 0.27 -0.04 2.98 3.30 1cvjE1 TYR 28 HD2 -0.03 -0.02 -0.06 -0.04 7.15 7.01 1cvjE1 TYR 28 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 1cvjE1 GLU 29 H 0.14 0.47 -0.03 -0.55 8.60 8.64 1cvjE1 GLU 29 HA -0.11 -0.01 0.28 -0.75 4.29 3.70 1cvjE1 GLU 29 HB2 -0.01 0.09 0.04 -0.04 2.09 2.17 1cvjE1 GLU 29 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.95 1cvjE1 GLU 29 HG2 0.15 -0.03 0.01 -0.04 2.34 2.43 1cvjE1 GLU 29 HG3 0.13 0.19 0.02 -0.04 2.34 2.64 1cvjE1 LYS 30 H -0.09 0.29 -0.46 -0.55 8.42 7.61 1cvjE1 LYS 30 HA -0.22 0.01 0.42 -0.75 4.32 3.78 1cvjE1 LYS 30 HB2 -0.20 0.03 0.12 -0.04 1.87 1.78 1cvjE1 LYS 30 HB3 -0.47 0.04 0.17 -0.04 1.79 1.50 1cvjE1 LYS 30 HG2 -0.60 -0.02 -0.05 -0.04 1.46 0.75 1cvjE1 LYS 30 HG3 -0.79 0.01 -0.19 -0.04 1.46 0.45 1cvjE1 LYS 30 HD2 -0.22 -0.03 0.04 -0.04 1.69 1.44 1cvjE1 LYS 30 HD3 -0.18 -0.04 0.00 -0.04 1.68 1.42 1cvjE1 LYS 30 HE2 -0.15 -0.05 -0.02 -0.04 2.99 2.73 1cvjE1 LYS 30 HE3 -0.20 0.11 -0.05 -0.04 2.99 2.80 1cvjE1 PHE 31 H -0.09 0.61 0.08 -0.55 8.34 8.39 1cvjE1 PHE 31 HA 0.04 0.07 0.59 -0.75 4.62 4.57 1cvjE1 PHE 31 HB2 -0.09 0.05 0.05 -0.04 3.15 3.11 1cvjE1 PHE 31 HB3 0.31 -0.07 -0.02 -0.04 3.06 3.24 1cvjE1 PHE 31 HD2 0.04 0.12 0.01 -0.04 7.28 7.41 1cvjE1 PHE 31 HE2 -0.06 -0.02 -0.10 -0.04 7.38 7.15 1cvjE1 PHE 31 HZ -0.07 -0.00 -0.11 -0.04 7.32 7.09 1cvjE1 SER 32 H -0.24 0.96 -0.07 -0.55 8.46 8.56 1cvjE1 SER 32 HA -0.30 -0.06 0.31 -0.75 4.49 3.68 1cvjE1 SER 32 HB2 -1.27 -0.04 -0.12 -0.04 3.95 2.48 1cvjE1 SER 32 HB3 -0.35 0.14 0.00 -0.04 3.93 3.68 1cvjE1 PRO 33 HA -0.02 -0.02 0.32 -0.51 4.44 4.20 1cvjE1 PRO 33 HB2 -0.05 0.05 -0.06 -0.04 2.28 2.17 1cvjE1 PRO 33 HB3 -0.04 -0.07 0.06 -0.04 2.02 1.93 1cvjE1 PRO 33 HG2 -0.09 0.06 0.07 -0.04 2.03 2.03 1cvjE1 PRO 33 HG3 -0.07 -0.10 0.03 -0.04 2.03 1.85 1cvjE1 PRO 33 HD2 -0.11 0.40 -0.53 -0.04 3.68 3.40 1cvjE1 PRO 33 HD3 -0.17 0.18 -0.11 -0.04 3.65 3.51 1cvjE1 ALA 34 H 0.11 0.68 -0.39 -0.55 8.40 8.25 1cvjE1 ALA 34 HA -0.01 0.02 0.49 -0.75 4.34 4.09 1cvjE1 ALA 34 HB3 0.02 0.01 0.05 -0.04 1.41 1.44 1cvjE1 GLY 35 H 0.22 0.55 -0.09 -0.55 8.43 8.57 1cvjE1 GLY 35 HA2 0.09 0.02 0.28 -0.51 4.01 3.90 1cvjE1 GLY 35 HA3 0.16 -0.01 0.52 -0.51 4.01 4.17 1cvjE1 PRO 36 HA 0.07 0.04 0.49 -0.51 4.44 4.52 1cvjE1 PRO 36 HB2 0.06 0.04 -0.02 -0.04 2.28 2.32 1cvjE1 PRO 36 HB3 0.06 0.05 0.12 -0.04 2.02 2.20 1cvjE1 PRO 36 HG2 0.10 -0.12 0.13 -0.04 2.03 2.10 1cvjE1 PRO 36 HG3 0.06 0.06 0.08 -0.04 2.03 2.20 1cvjE1 PRO 36 HD2 0.10 0.09 0.24 -0.04 3.68 4.07 1cvjE1 PRO 36 HD3 0.07 0.16 0.17 -0.04 3.65 4.01 1cvjE1 ILE 37 H 0.03 0.14 0.19 -0.55 8.25 8.07 1cvjE1 ILE 37 HA -0.25 0.08 0.85 -0.75 4.18 4.11 1cvjE1 ILE 37 HB 0.08 -0.03 0.09 -0.04 1.89 2.00 1cvjE1 ILE 37 HG12 -0.86 0.02 -0.14 -0.04 1.49 0.47 1cvjE1 ILE 37 HG13 -0.33 0.21 -0.12 -0.04 1.21 0.92 1cvjE1 ILE 37 HG23 -0.05 0.00 -0.33 -0.04 0.93 0.51 1cvjE1 ILE 37 HD13 -0.21 -0.02 -0.13 -0.04 0.88 0.48 1cvjE1 LEU 38 H -0.09 0.41 0.23 -0.55 8.37 8.36 1cvjE1 LEU 38 HA -0.00 0.08 0.58 -0.75 4.35 4.26 1cvjE1 LEU 38 HB2 0.02 -0.01 -0.33 -0.04 1.64 1.29 1cvjE1 LEU 38 HB3 -0.00 0.04 -0.11 -0.04 1.64 1.53 1cvjE1 LEU 38 HG 0.00 -0.04 -0.15 -0.04 1.64 1.42 1cvjE1 LEU 38 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1cvjE1 LEU 38 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 1cvjE1 SER 39 H -0.08 0.47 0.19 -0.55 8.46 8.50 1cvjE1 SER 39 HA -0.03 0.05 0.32 -0.75 4.49 4.08 1cvjE1 SER 39 HB2 -0.02 -0.02 0.01 -0.04 3.95 3.87 1cvjE1 SER 39 HB3 -0.02 0.28 0.01 -0.04 3.93 4.16 1cvjE1 ILE 40 H -0.02 0.24 0.14 -0.55 8.25 8.06 1cvjE1 ILE 40 HA -0.04 0.33 1.12 -0.75 4.18 4.83 1cvjE1 ILE 40 HB 0.01 -0.06 0.11 -0.04 1.89 1.92 1cvjE1 ILE 40 HG12 0.01 -0.08 -0.23 -0.04 1.49 1.15 1cvjE1 ILE 40 HG13 0.07 0.02 -0.12 -0.04 1.21 1.14 1cvjE1 ILE 40 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.73 1cvjE1 ILE 40 HD13 -0.16 0.06 -0.06 -0.04 0.88 0.68 1cvjE1 ARG 41 H 0.02 0.77 0.33 -0.55 8.46 9.03 1cvjE1 ARG 41 HA -0.01 0.16 0.95 -0.75 4.34 4.68 1cvjE1 ARG 41 HB2 0.02 0.05 -0.08 -0.04 1.90 1.84 1cvjE1 ARG 41 HB3 0.09 -0.04 0.08 -0.04 1.80 1.89 1cvjE1 ARG 41 HG2 -0.00 0.04 -0.46 -0.04 1.67 1.20 1cvjE1 ARG 41 HG3 0.00 0.04 -0.02 -0.04 1.67 1.65 1cvjE1 ARG 41 HD2 0.18 -0.06 -0.11 -0.04 3.22 3.18 1cvjE1 ARG 41 HD3 0.05 0.00 -0.15 -0.04 3.22 3.09 1cvjE1 VAL 42 H -0.04 0.21 0.13 -0.55 8.24 7.99 1cvjE1 VAL 42 HA -0.16 0.14 0.87 -0.75 4.13 4.24 1cvjE1 VAL 42 HB -0.05 -0.08 0.12 -0.04 2.12 2.07 1cvjE1 VAL 42 HG13 -0.08 0.03 -0.20 -0.04 0.97 0.69 1cvjE1 VAL 42 HG23 -0.05 0.00 -0.26 -0.04 0.95 0.60 1cvjE1 CYS 43 H -0.42 0.47 0.33 -0.55 8.50 8.33 1cvjE1 CYS 43 HA -0.12 0.04 0.57 -0.75 4.58 4.32 1cvjE1 CYS 43 HB2 -1.13 0.01 0.12 -0.04 2.97 1.93 1cvjE1 CYS 43 HB3 -0.23 0.03 -0.00 -0.04 2.97 2.73 1cvjE1 ARG 44 H -0.05 0.17 0.21 -0.55 8.46 8.24 1cvjE1 ARG 44 HA -0.03 0.09 0.88 -0.75 4.34 4.52 1cvjE1 ARG 44 HB2 -0.02 -0.05 -0.07 -0.04 1.90 1.72 1cvjE1 ARG 44 HB3 -0.01 0.13 -0.24 -0.04 1.80 1.63 1cvjE1 ARG 44 HG2 -0.03 -0.06 -0.23 -0.04 1.67 1.31 1cvjE1 ARG 44 HG3 -0.05 0.07 -0.40 -0.04 1.67 1.25 1cvjE1 ARG 44 HD2 -0.01 0.19 0.00 -0.04 3.22 3.36 1cvjE1 ARG 44 HD3 -0.02 -0.07 -0.04 -0.04 3.22 3.05 1cvjE1 ASP 45 H 0.00 0.88 -0.05 -0.55 8.40 8.68 1cvjE1 ASP 45 HA 0.02 0.06 0.53 -0.75 4.63 4.49 1cvjE1 ASP 45 HB2 0.02 0.16 0.02 -0.04 2.71 2.87 1cvjE1 ASP 45 HB3 0.01 -0.19 0.10 -0.04 2.70 2.58 1cvjE1 MET 46 H 0.02 0.17 0.18 -0.55 8.47 8.29 1cvjE1 MET 46 HA 0.01 0.10 0.33 -0.75 4.52 4.20 1cvjE1 MET 46 HB2 0.02 0.03 0.17 -0.04 2.15 2.33 1cvjE1 MET 46 HB3 0.01 -0.14 0.14 -0.04 2.03 2.00 1cvjE1 MET 46 HG2 0.01 -0.01 -0.03 -0.04 2.63 2.56 1cvjE1 MET 46 HG3 0.01 0.05 -0.13 -0.04 2.56 2.45 1cvjE1 MET 46 HE3 0.02 0.00 0.08 -0.04 2.10 2.16 1cvjE1 ILE 47 H 0.01 -0.04 -0.04 -0.55 8.25 7.63 1cvjE1 ILE 47 HA 0.01 0.32 1.14 -0.75 4.18 4.90 1cvjE1 ILE 47 HB 0.01 0.05 0.04 -0.04 1.89 1.94 1cvjE1 ILE 47 HG12 0.01 0.06 -0.12 -0.04 1.49 1.40 1cvjE1 ILE 47 HG13 0.01 0.03 0.00 -0.04 1.21 1.22 1cvjE1 ILE 47 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.83 1cvjE1 ILE 47 HD13 0.01 -0.06 0.08 -0.04 0.88 0.87 1cvjE1 THR 48 H 0.01 -0.01 0.05 -0.55 8.28 7.78 1cvjE1 THR 48 HA 0.01 0.15 0.48 -0.75 4.39 4.27 1cvjE1 THR 48 HB 0.01 0.05 0.14 -0.04 4.32 4.48 1cvjE1 THR 48 HG23 0.01 0.00 0.05 -0.04 1.22 1.24 1cvjE1 ARG 49 H 0.01 0.44 -0.40 -0.55 8.46 7.96 1cvjE1 ARG 49 HA 0.00 0.10 0.14 -0.75 4.34 3.83 1cvjE1 ARG 49 HB2 0.00 0.22 0.04 -0.04 1.90 2.12 1cvjE1 ARG 49 HB3 -0.00 -0.08 0.09 -0.04 1.80 1.76 1cvjE1 ARG 49 HG2 0.00 0.18 -0.40 -0.04 1.67 1.41 1cvjE1 ARG 49 HG3 0.00 -0.04 -0.12 -0.04 1.67 1.47 1cvjE1 ARG 49 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1cvjE1 ARG 49 HD3 -0.00 -0.08 -0.02 -0.04 3.22 3.07 1cvjE1 ARG 50 H 0.01 -0.07 -0.68 -0.55 8.46 7.16 1cvjE1 ARG 50 HA 0.01 0.07 0.40 -0.75 4.34 4.07 1cvjE1 ARG 50 HB2 0.01 0.02 0.06 -0.04 1.90 1.95 1cvjE1 ARG 50 HB3 0.01 -0.13 0.06 -0.04 1.80 1.70 1cvjE1 ARG 50 HG2 0.01 0.28 -0.06 -0.04 1.67 1.86 1cvjE1 ARG 50 HG3 0.01 -0.02 0.07 -0.04 1.67 1.70 1cvjE1 ARG 50 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 1cvjE1 ARG 50 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 1cvjE1 SER 51 H 0.01 0.13 0.25 -0.55 8.46 8.30 1cvjE1 SER 51 HA -0.02 0.11 0.49 -0.75 4.49 4.31 1cvjE1 SER 51 HB2 0.00 0.17 0.17 -0.04 3.95 4.26 1cvjE1 SER 51 HB3 0.01 -0.04 0.13 -0.04 3.93 3.99 1cvjE1 LEU 52 H -0.06 0.79 0.43 -0.55 8.37 8.98 1cvjE1 LEU 52 HA 0.07 0.13 0.69 -0.75 4.35 4.48 1cvjE1 LEU 52 HB2 -0.06 0.08 -0.01 -0.04 1.64 1.62 1cvjE1 LEU 52 HB3 0.28 -0.04 0.07 -0.04 1.64 1.90 1cvjE1 LEU 52 HG 0.01 -0.07 -0.57 -0.04 1.64 0.97 1cvjE1 LEU 52 HD13 0.11 -0.02 -0.16 -0.04 0.93 0.82 1cvjE1 LEU 52 HD23 0.06 0.00 -0.19 -0.04 0.89 0.73 1cvjE1 GLY 53 H 0.00 0.04 -0.13 -0.55 8.43 7.79 1cvjE1 GLY 53 HA2 0.03 0.12 0.20 -0.51 4.01 3.85 1cvjE1 GLY 53 HA3 0.09 0.14 0.56 -0.51 4.01 4.30 1cvjE1 TYR 54 H -0.14 0.21 -0.01 -0.55 8.29 7.80 1cvjE1 TYR 54 HA -0.22 0.23 0.83 -0.75 4.56 4.66 1cvjE1 TYR 54 HB2 -0.59 0.04 0.02 -0.04 3.06 2.50 1cvjE1 TYR 54 HB3 -0.10 -0.00 -0.18 -0.04 2.98 2.66 1cvjE1 TYR 54 HD2 -0.18 0.09 -0.26 -0.04 7.15 6.76 1cvjE1 TYR 54 HE2 -0.13 0.00 -0.11 -0.04 6.85 6.57 1cvjE1 ALA 55 H -0.31 0.63 0.37 -0.55 8.40 8.55 1cvjE1 ALA 55 HA -0.37 -0.02 1.01 -0.75 4.34 4.21 1cvjE1 ALA 55 HB3 -0.14 0.04 -0.09 -0.04 1.41 1.17 1cvjE1 TYR 56 H 0.02 0.71 0.44 -0.55 8.29 8.90 1cvjE1 TYR 56 HA -0.01 0.32 1.09 -0.75 4.56 5.21 1cvjE1 TYR 56 HB2 -0.02 -0.06 0.16 -0.04 3.06 3.11 1cvjE1 TYR 56 HB3 0.01 0.01 0.01 -0.04 2.98 2.98 1cvjE1 TYR 56 HD2 0.06 0.04 -0.07 -0.04 7.15 7.15 1cvjE1 TYR 56 HE2 0.18 -0.04 -0.10 -0.04 6.85 6.85 1cvjE1 VAL 57 H 0.03 0.61 0.24 -0.55 8.24 8.58 1cvjE1 VAL 57 HA -0.11 0.19 1.04 -0.75 4.13 4.49 1cvjE1 VAL 57 HB -0.35 -0.00 0.08 -0.04 2.12 1.81 1cvjE1 VAL 57 HG13 -0.41 -0.00 -0.19 -0.04 0.97 0.32 1cvjE1 VAL 57 HG23 -0.41 -0.02 -0.25 -0.04 0.95 0.23 1cvjE1 ASN 58 H -0.05 0.70 0.30 -0.55 8.53 8.93 1cvjE1 ASN 58 HA 0.12 0.33 1.17 -0.75 4.76 5.63 1cvjE1 ASN 58 HB2 0.01 -0.10 0.08 -0.04 2.88 2.82 1cvjE1 ASN 58 HB3 0.07 0.10 0.01 -0.04 2.79 2.92 1cvjE1 ASN 58 HD21 0.01 -0.06 -0.15 -0.04 7.03 6.79 1cvjE1 ASN 58 HD22 -0.01 0.06 -0.03 -0.04 7.74 7.72 1cvjE1 PHE 59 H 0.33 0.57 0.28 -0.55 8.34 8.96 1cvjE1 PHE 59 HA 0.02 0.07 0.92 -0.75 4.62 4.87 1cvjE1 PHE 59 HB2 0.04 0.01 0.04 -0.04 3.15 3.20 1cvjE1 PHE 59 HB3 0.03 -0.11 0.04 -0.04 3.06 2.98 1cvjE1 PHE 59 HD2 -0.02 0.03 -0.22 -0.04 7.28 7.03 1cvjE1 PHE 59 HE2 -0.08 0.07 -0.14 -0.04 7.38 7.19 1cvjE1 PHE 59 HZ 0.18 0.03 -0.07 -0.04 7.32 7.42 1cvjE1 GLN 60 H 0.19 0.61 0.22 -0.55 8.47 8.94 1cvjE1 GLN 60 HA 0.08 0.08 0.47 -0.75 4.36 4.23 1cvjE1 GLN 60 HB2 0.10 0.03 0.10 -0.04 2.15 2.34 1cvjE1 GLN 60 HB3 0.06 -0.02 -0.03 -0.04 2.02 1.99 1cvjE1 GLN 60 HG2 0.04 -0.01 -0.16 -0.04 2.40 2.23 1cvjE1 GLN 60 HG3 0.04 -0.00 -0.56 -0.04 2.39 1.83 1cvjE1 GLN 60 HE21 0.03 -0.03 -0.07 -0.04 6.97 6.87 1cvjE1 GLN 60 HE22 0.03 0.21 -0.25 -0.04 7.69 7.64 1cvjE1 GLN 61 H 0.17 0.12 0.02 -0.55 8.47 8.24 1cvjE1 GLN 61 HA 0.08 0.31 0.91 -0.75 4.36 4.91 1cvjE1 GLN 61 HB2 0.07 -0.04 0.14 -0.04 2.15 2.27 1cvjE1 GLN 61 HB3 0.05 -0.06 0.05 -0.04 2.02 2.02 1cvjE1 GLN 61 HG2 0.07 -0.03 -0.09 -0.04 2.40 2.31 1cvjE1 GLN 61 HG3 0.05 0.05 0.02 -0.04 2.39 2.46 1cvjE1 GLN 61 HE21 0.04 0.01 -0.02 -0.04 6.97 6.96 1cvjE1 GLN 61 HE22 0.05 -0.02 -0.21 -0.04 7.69 7.46 1cvjE1 PRO 62 HA 0.20 0.10 0.45 -0.51 4.44 4.68 1cvjE1 PRO 62 HB2 0.09 0.04 0.03 -0.04 2.28 2.39 1cvjE1 PRO 62 HB3 0.08 0.17 0.14 -0.04 2.02 2.37 1cvjE1 PRO 62 HG2 0.05 -0.07 0.13 -0.04 2.03 2.09 1cvjE1 PRO 62 HG3 0.03 0.10 0.11 -0.04 2.03 2.22 1cvjE1 PRO 62 HD2 0.05 0.07 0.28 -0.04 3.68 4.04 1cvjE1 PRO 62 HD3 0.06 0.27 0.21 -0.04 3.65 4.15 1cvjE1 ALA 63 H 0.06 0.15 -0.18 -0.55 8.40 7.88 1cvjE1 ALA 63 HA 0.06 0.09 0.37 -0.75 4.34 4.11 1cvjE1 ALA 63 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1cvjE1 ASP 64 H -0.01 0.23 -0.42 -0.55 8.40 7.65 1cvjE1 ASP 64 HA -0.13 0.18 0.58 -0.75 4.63 4.50 1cvjE1 ASP 64 HB2 -0.02 0.02 0.06 -0.04 2.71 2.73 1cvjE1 ASP 64 HB3 -0.15 0.12 -0.21 -0.04 2.70 2.42 1cvjE1 ALA 65 H -0.15 0.37 -0.08 -0.55 8.40 7.99 1cvjE1 ALA 65 HA -0.99 0.05 0.35 -0.75 4.34 2.99 1cvjE1 ALA 65 HB3 0.06 0.04 0.05 -0.04 1.41 1.52 1cvjE1 GLU 66 H -0.04 0.37 -0.39 -0.55 8.60 7.99 1cvjE1 GLU 66 HA -0.17 0.03 0.39 -0.75 4.29 3.78 1cvjE1 GLU 66 HB2 0.30 0.01 0.04 -0.04 2.09 2.40 1cvjE1 GLU 66 HB3 0.06 0.14 0.10 -0.04 1.99 2.24 1cvjE1 GLU 66 HG2 0.06 0.03 -0.15 -0.04 2.34 2.23 1cvjE1 GLU 66 HG3 0.19 -0.03 0.02 -0.04 2.34 2.48 1cvjE1 ARG 67 H -0.15 0.34 -0.26 -0.55 8.46 7.84 1cvjE1 ARG 67 HA -0.08 0.05 0.44 -0.75 4.34 4.00 1cvjE1 ARG 67 HB2 -0.07 -0.03 0.12 -0.04 1.90 1.89 1cvjE1 ARG 67 HB3 -0.13 0.14 0.19 -0.04 1.80 1.95 1cvjE1 ARG 67 HG2 -0.09 0.00 -0.30 -0.04 1.67 1.24 1cvjE1 ARG 67 HG3 -0.07 -0.04 0.00 -0.04 1.67 1.53 1cvjE1 ARG 67 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.10 1cvjE1 ARG 67 HD3 -0.04 -0.06 0.02 -0.04 3.22 3.11 1cvjE1 ALA 68 H -0.32 0.44 -0.30 -0.55 8.40 7.67 1cvjE1 ALA 68 HA -0.09 0.03 0.43 -0.75 4.34 3.97 1cvjE1 ALA 68 HB3 -0.13 0.04 0.05 -0.04 1.41 1.33 1cvjE1 LEU 69 H -0.29 0.43 -0.28 -0.55 8.37 7.68 1cvjE1 LEU 69 HA -0.26 -0.01 0.34 -0.75 4.35 3.67 1cvjE1 LEU 69 HB2 -0.58 0.14 0.10 -0.04 1.64 1.25 1cvjE1 LEU 69 HB3 -0.31 0.09 -0.01 -0.04 1.64 1.37 1cvjE1 LEU 69 HG -0.61 -0.06 -0.15 -0.04 1.64 0.79 1cvjE1 LEU 69 HD13 -0.81 -0.02 -0.06 -0.04 0.93 0.00 1cvjE1 LEU 69 HD23 -0.30 0.01 -0.04 -0.04 0.89 0.52 1cvjE1 ASP 70 H -0.15 0.38 -0.34 -0.55 8.40 7.74 1cvjE1 ASP 70 HA -0.14 0.10 0.65 -0.75 4.63 4.49 1cvjE1 ASP 70 HB2 -0.05 -0.03 0.05 -0.04 2.71 2.63 1cvjE1 ASP 70 HB3 -0.06 0.05 0.12 -0.04 2.70 2.77 1cvjE1 THR 71 H -0.13 0.13 -0.60 -0.55 8.28 7.14 1cvjE1 THR 71 HA -0.07 0.14 0.92 -0.75 4.39 4.63 1cvjE1 THR 71 HB -0.09 0.19 0.15 -0.04 4.32 4.53 1cvjE1 THR 71 HG23 -0.07 -0.03 -0.19 -0.04 1.22 0.89 1cvjE1 MET 72 H -0.09 0.56 0.20 -0.55 8.47 8.59 1cvjE1 MET 72 HA -0.10 0.17 0.80 -0.75 4.52 4.63 1cvjE1 MET 72 HB2 -0.12 -0.00 0.08 -0.04 2.15 2.07 1cvjE1 MET 72 HB3 -0.25 -0.02 0.11 -0.04 2.03 1.83 1cvjE1 MET 72 HG2 -0.12 0.00 -0.12 -0.04 2.63 2.35 1cvjE1 MET 72 HG3 -0.08 0.01 0.11 -0.04 2.56 2.56 1cvjE1 MET 72 HE3 -0.11 -0.00 -0.02 -0.04 2.10 1.93 1cvjE1 ASN 73 H -0.17 0.12 -0.32 -0.55 8.53 7.62 1cvjE1 ASN 73 HA -0.26 0.06 0.60 -0.75 4.76 4.41 1cvjE1 ASN 73 HB2 -0.38 0.32 0.18 -0.04 2.88 2.96 1cvjE1 ASN 73 HB3 -0.60 -0.03 0.06 -0.04 2.79 2.17 1cvjE1 ASN 73 HD21 -0.59 0.07 0.12 -0.04 7.03 6.59 1cvjE1 ASN 73 HD22 -0.63 0.09 0.07 -0.04 7.74 7.23 1cvjE1 PHE 74 H -0.25 0.42 0.28 -0.55 8.34 8.24 1cvjE1 PHE 74 HA -0.02 0.23 0.47 -0.75 4.62 4.55 1cvjE1 PHE 74 HB2 -0.05 0.30 0.13 -0.04 3.15 3.50 1cvjE1 PHE 74 HB3 -0.02 -0.21 0.06 -0.04 3.06 2.85 1cvjE1 PHE 74 HD2 -0.06 0.07 -0.09 -0.04 7.28 7.17 1cvjE1 PHE 74 HE2 -0.16 0.06 0.00 -0.04 7.38 7.25 1cvjE1 PHE 74 HZ 0.07 -0.03 0.01 -0.04 7.32 7.32 1cvjE1 ASP 75 H 0.02 0.31 -0.73 -0.55 8.40 7.46 1cvjE1 ASP 75 HA 0.04 -0.04 0.47 -0.75 4.63 4.34 1cvjE1 ASP 75 HB2 -0.02 -0.03 0.03 -0.04 2.71 2.65 1cvjE1 ASP 75 HB3 -0.00 0.01 0.05 -0.04 2.70 2.71 1cvjE1 VAL 76 H 0.01 0.01 0.11 -0.55 8.24 7.81 1cvjE1 VAL 76 HA 0.02 0.37 0.05 -0.75 4.13 3.81 1cvjE1 VAL 76 HB -0.01 -0.02 -0.04 -0.04 2.12 2.01 1cvjE1 VAL 76 HG13 0.01 -0.02 -0.29 -0.04 0.97 0.62 1cvjE1 VAL 76 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 1cvjE1 ILE 77 H 0.01 0.48 0.09 -0.55 8.25 8.28 1cvjE1 ILE 77 HA -0.03 0.07 0.58 -0.75 4.18 4.04 1cvjE1 ILE 77 HB 0.01 0.05 0.09 -0.04 1.89 2.00 1cvjE1 ILE 77 HG12 -0.06 0.10 0.07 -0.04 1.49 1.55 1cvjE1 ILE 77 HG13 -0.03 0.18 -0.36 -0.04 1.21 0.96 1cvjE1 ILE 77 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1cvjE1 ILE 77 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.68 1cvjE1 LYS 78 H -0.03 0.18 0.08 -0.55 8.42 8.10 1cvjE1 LYS 78 HA -0.05 0.05 0.32 -0.75 4.32 3.88 1cvjE1 LYS 78 HB2 -0.06 0.23 0.12 -0.04 1.87 2.12 1cvjE1 LYS 78 HB3 -0.25 0.01 0.24 -0.04 1.79 1.74 1cvjE1 LYS 78 HG2 -0.12 0.03 0.01 -0.04 1.46 1.33 1cvjE1 LYS 78 HG3 -0.08 -0.03 -0.19 -0.04 1.46 1.11 1cvjE1 LYS 78 HD2 -0.15 0.05 -0.19 -0.04 1.69 1.35 1cvjE1 LYS 78 HD3 -0.31 -0.09 -0.21 -0.04 1.68 1.04 1cvjE1 LYS 78 HE2 -0.44 -0.01 -0.07 -0.04 2.99 2.43 1cvjE1 LYS 78 HE3 -0.67 0.01 -0.00 -0.04 2.99 2.29 1cvjE1 GLY 79 H -0.00 0.05 -0.13 -0.55 8.43 7.81 1cvjE1 GLY 79 HA2 0.01 0.00 0.26 -0.51 4.01 3.78 1cvjE1 GLY 79 HA3 0.03 0.14 0.46 -0.51 4.01 4.13 1cvjE1 LYS 80 H 0.04 0.10 -0.68 -0.55 8.42 7.32 1cvjE1 LYS 80 HA 0.04 0.25 0.99 -0.75 4.32 4.84 1cvjE1 LYS 80 HB2 0.08 0.01 0.04 -0.04 1.87 1.96 1cvjE1 LYS 80 HB3 0.05 0.32 -0.04 -0.04 1.79 2.09 1cvjE1 LYS 80 HG2 0.06 -0.06 -0.12 -0.04 1.46 1.29 1cvjE1 LYS 80 HG3 0.04 0.02 -0.03 -0.04 1.46 1.45 1cvjE1 LYS 80 HD2 0.08 -0.07 -1.00 -0.04 1.69 0.66 1cvjE1 LYS 80 HD3 0.20 0.05 -0.11 -0.04 1.68 1.78 1cvjE1 LYS 80 HE2 0.01 -0.07 -0.05 -0.04 2.99 2.84 1cvjE1 LYS 80 HE3 0.03 0.02 -0.08 -0.04 2.99 2.93 1cvjE1 PRO 81 HA 0.06 0.14 0.13 -0.51 4.44 4.25 1cvjE1 PRO 81 HB2 0.10 -0.07 -0.00 -0.04 2.28 2.27 1cvjE1 PRO 81 HB3 0.10 0.26 0.19 -0.04 2.02 2.52 1cvjE1 PRO 81 HG2 0.02 -0.02 0.10 -0.04 2.03 2.09 1cvjE1 PRO 81 HG3 0.03 -0.01 0.04 -0.04 2.03 2.04 1cvjE1 PRO 81 HD2 0.04 0.10 0.22 -0.04 3.68 4.00 1cvjE1 PRO 81 HD3 0.03 0.18 0.25 -0.04 3.65 4.06 1cvjE1 VAL 82 H 0.06 0.20 -0.15 -0.55 8.24 7.80 1cvjE1 VAL 82 HA 0.04 0.41 0.87 -0.75 4.13 4.69 1cvjE1 VAL 82 HB 0.02 -0.06 -0.10 -0.04 2.12 1.94 1cvjE1 VAL 82 HG13 0.04 0.02 -0.19 -0.04 0.97 0.79 1cvjE1 VAL 82 HG23 0.01 -0.00 -0.02 -0.04 0.95 0.90 1cvjE1 ARG 83 H 0.01 0.59 0.09 -0.55 8.46 8.61 1cvjE1 ARG 83 HA -0.04 0.11 0.83 -0.75 4.34 4.49 1cvjE1 ARG 83 HB2 0.13 0.04 -0.08 -0.04 1.90 1.95 1cvjE1 ARG 83 HB3 0.13 -0.12 0.03 -0.04 1.80 1.80 1cvjE1 ARG 83 HG2 0.12 0.08 -0.12 -0.04 1.67 1.70 1cvjE1 ARG 83 HG3 0.27 0.09 -0.03 -0.04 1.67 1.96 1cvjE1 ARG 83 HD2 0.13 -0.07 -0.24 -0.04 3.22 3.00 1cvjE1 ARG 83 HD3 0.13 -0.01 -0.13 -0.04 3.22 3.17 1cvjE1 ILE 84 H -0.29 0.16 0.14 -0.55 8.25 7.71 1cvjE1 ILE 84 HA -0.09 0.26 1.10 -0.75 4.18 4.69 1cvjE1 ILE 84 HB -0.27 -0.00 0.11 -0.04 1.89 1.68 1cvjE1 ILE 84 HG12 -0.06 -0.00 -0.11 -0.04 1.49 1.28 1cvjE1 ILE 84 HG13 -0.09 -0.11 -0.22 -0.04 1.21 0.75 1cvjE1 ILE 84 HG23 -0.24 0.00 -0.18 -0.04 0.93 0.47 1cvjE1 ILE 84 HD13 0.11 0.01 -0.26 -0.04 0.88 0.70 1cvjE1 MET 85 H 0.06 1.04 0.47 -0.55 8.47 9.49 1cvjE1 MET 85 HA -0.05 0.17 0.85 -0.75 4.52 4.74 1cvjE1 MET 85 HB2 0.17 -0.12 -0.01 -0.04 2.15 2.15 1cvjE1 MET 85 HB3 0.04 0.12 0.08 -0.04 2.03 2.23 1cvjE1 MET 85 HG2 0.02 0.27 0.10 -0.04 2.63 2.98 1cvjE1 MET 85 HG3 0.11 -0.13 -0.37 -0.04 2.56 2.13 1cvjE1 MET 85 HE3 -0.37 -0.03 -0.12 -0.04 2.10 1.54 1cvjE1 TRP 86 H 0.15 0.14 0.18 -0.55 7.97 7.89 1cvjE1 TRP 86 HA 0.04 0.11 0.62 -0.75 4.62 4.63 1cvjE1 TRP 86 HB2 0.00 -0.03 0.13 -0.04 3.23 3.29 1cvjE1 TRP 86 HB3 0.02 0.08 0.11 -0.04 3.23 3.39 1cvjE1 TRP 86 HD1 0.01 0.01 0.05 -0.04 7.22 7.24 1cvjE1 TRP 86 HE1 0.00 0.01 -0.01 -0.04 10.20 10.16 1cvjE1 TRP 86 HE3 0.03 0.19 0.09 -0.04 7.59 7.85 1cvjE1 TRP 86 HZ2 -0.02 -0.02 -0.05 -0.04 7.44 7.32 1cvjE1 TRP 86 HZ3 0.02 -0.06 -0.09 -0.04 7.13 6.95 1cvjE1 TRP 86 HH2 -0.03 0.03 -0.07 -0.04 7.19 7.08 1cvjE1 SER 87 H 0.39 0.65 0.32 -0.55 8.46 9.28 1cvjE1 SER 87 HA 0.25 0.02 0.36 -0.75 4.49 4.36 1cvjE1 SER 87 HB2 0.31 0.01 -0.27 -0.04 3.95 3.97 1cvjE1 SER 87 HB3 0.21 -0.01 0.02 -0.04 3.93 4.11 1cvjE1 GLN 88 H 0.08 0.15 -0.07 -0.55 8.47 8.09 1cvjE1 GLN 88 HA 0.04 0.01 0.41 -0.75 4.36 4.06 1cvjE1 GLN 88 HB2 0.03 0.18 -0.02 -0.04 2.15 2.29 1cvjE1 GLN 88 HB3 -0.03 0.04 0.01 -0.04 2.02 1.99 1cvjE1 GLN 88 HG2 -0.03 -0.01 0.02 -0.04 2.40 2.33 1cvjE1 GLN 88 HG3 -0.04 0.11 -0.06 -0.04 2.39 2.35 1cvjE1 GLN 88 HE21 -0.01 -0.03 0.04 -0.04 6.97 6.93 1cvjE1 GLN 88 HE22 -0.01 0.06 0.04 -0.04 7.69 7.74 1cvjE1 ARG 89 H 0.05 0.16 0.04 -0.55 8.46 8.15 1cvjE1 ARG 89 HA 0.02 0.15 0.43 -0.75 4.34 4.18 1cvjE1 ARG 89 HB2 0.04 0.01 0.01 -0.04 1.90 1.92 1cvjE1 ARG 89 HB3 0.07 0.03 0.08 -0.04 1.80 1.94 1cvjE1 ARG 89 HG2 0.24 0.04 -0.05 -0.04 1.67 1.86 1cvjE1 ARG 89 HG3 0.11 -0.10 0.00 -0.04 1.67 1.65 1cvjE1 ARG 89 HD2 -0.04 0.02 -0.04 -0.04 3.22 3.11 1cvjE1 ARG 89 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1cvjE1 ASP 90 H -0.01 0.05 -0.29 -0.55 8.40 7.61 1cvjE1 ASP 90 HA -0.01 0.18 0.70 -0.75 4.63 4.74 1cvjE1 ASP 90 HB2 -0.01 0.03 0.07 -0.04 2.71 2.77 1cvjE1 ASP 90 HB3 -0.02 -0.00 0.13 -0.04 2.70 2.78 1cvjE1 PRO 91 HA -0.07 0.11 0.45 -0.51 4.44 4.42 1cvjE1 PRO 91 HB2 -0.04 -0.01 0.06 -0.04 2.28 2.24 1cvjE1 PRO 91 HB3 -0.06 0.11 0.05 -0.04 2.02 2.07 1cvjE1 PRO 91 HG2 -0.02 -0.01 -0.02 -0.04 2.03 1.93 1cvjE1 PRO 91 HG3 -0.02 0.08 0.06 -0.04 2.03 2.11 1cvjE1 PRO 91 HD2 -0.01 0.01 0.29 -0.04 3.68 3.93 1cvjE1 PRO 91 HD3 -0.02 0.65 0.37 -0.04 3.65 4.61 1cvjE1 SER 92 H -0.02 0.13 -0.35 -0.55 8.46 7.68 1cvjE1 SER 92 HA -0.00 0.08 0.31 -0.75 4.49 4.12 1cvjE1 SER 92 HB2 0.00 0.05 0.00 -0.04 3.95 3.97 1cvjE1 SER 92 HB3 -0.00 0.04 0.07 -0.04 3.93 4.00 1cvjE1 LEU 93 H -0.02 0.19 -0.18 -0.55 8.37 7.81 1cvjE1 LEU 93 HA 0.04 0.04 0.27 -0.75 4.35 3.94 1cvjE1 LEU 93 HB2 -0.04 0.02 0.05 -0.04 1.64 1.63 1cvjE1 LEU 93 HB3 -0.12 0.08 -0.14 -0.04 1.64 1.41 1cvjE1 LEU 93 HG 0.02 -0.01 0.00 -0.04 1.64 1.61 1cvjE1 LEU 93 HD13 -0.05 0.03 -0.04 -0.04 0.93 0.83 1cvjE1 LEU 93 HD23 0.16 -0.00 -0.06 -0.04 0.89 0.95 1cvjE1 ARG 94 H -0.06 0.11 -0.33 -0.55 8.46 7.62 1cvjE1 ARG 94 HA -0.01 0.04 0.32 -0.75 4.34 3.94 1cvjE1 ARG 94 HB2 -0.08 0.08 0.08 -0.04 1.90 1.94 1cvjE1 ARG 94 HB3 -0.10 -0.00 -0.01 -0.04 1.80 1.65 1cvjE1 ARG 94 HG2 -0.18 -0.00 -0.07 -0.04 1.67 1.37 1cvjE1 ARG 94 HG3 -0.14 -0.03 -0.01 -0.04 1.67 1.46 1cvjE1 ARG 94 HD2 -0.16 -0.01 -0.05 -0.04 3.22 2.96 1cvjE1 ARG 94 HD3 -0.22 0.03 -0.07 -0.04 3.22 2.92 1cvjE1 LYS 95 H -0.01 0.62 -0.18 -0.55 8.42 8.30 1cvjE1 LYS 95 HA 0.02 0.03 0.49 -0.75 4.32 4.11 1cvjE1 LYS 95 HB2 -0.00 -0.03 0.04 -0.04 1.87 1.84 1cvjE1 LYS 95 HB3 0.01 0.06 0.12 -0.04 1.79 1.95 1cvjE1 LYS 95 HG2 0.03 -0.00 -0.12 -0.04 1.46 1.32 1cvjE1 LYS 95 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 1cvjE1 LYS 95 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1cvjE1 LYS 95 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1cvjE1 LYS 95 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1cvjE1 LYS 95 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 1cvjE1 SER 96 H 0.04 0.99 0.13 -0.55 8.46 9.07 1cvjE1 SER 96 HA 0.05 0.03 0.43 -0.75 4.49 4.25 1cvjE1 SER 96 HB2 0.04 -0.05 0.16 -0.04 3.95 4.06 1cvjE1 SER 96 HB3 0.04 0.06 0.03 -0.04 3.93 4.01 1cvjE1 GLY 97 H 0.08 0.27 -1.25 -0.55 8.43 6.99 1cvjE1 GLY 97 HA2 0.04 0.03 0.21 -0.51 4.01 3.78 1cvjE1 GLY 97 HA3 0.10 -0.04 0.28 -0.51 4.01 3.83 1cvjE1 VAL 98 H 0.12 0.03 -0.00 -0.55 8.24 7.84 1cvjE1 VAL 98 HA 0.04 0.09 0.23 -0.75 4.13 3.74 1cvjE1 VAL 98 HB 0.05 -0.08 0.06 -0.04 2.12 2.11 1cvjE1 VAL 98 HG13 0.05 0.04 0.13 -0.04 0.97 1.15 1cvjE1 VAL 98 HG23 0.12 -0.07 0.10 -0.04 0.95 1.06 1cvjE1 GLY 99 H 0.14 0.15 -0.02 -0.55 8.43 8.16 1cvjE1 GLY 99 HA2 0.05 0.10 0.55 -0.51 4.01 4.21 1cvjE1 GLY 99 HA3 0.15 0.04 0.12 -0.51 4.01 3.82 1cvjE1 ASN 100 H -0.21 0.36 -0.99 -0.55 8.53 7.15 1cvjE1 ASN 100 HA -0.23 0.10 0.96 -0.75 4.76 4.83 1cvjE1 ASN 100 HB2 -1.77 -0.08 -0.14 -0.04 2.88 0.84 1cvjE1 ASN 100 HB3 -0.31 0.11 0.03 -0.04 2.79 2.58 1cvjE1 ASN 100 HD21 -0.75 -0.01 -0.12 -0.04 7.03 6.10 1cvjE1 ASN 100 HD22 -0.68 -0.00 -0.07 -0.04 7.74 6.95 1cvjE1 ILE 101 H 0.06 0.59 0.29 -0.55 8.25 8.65 1cvjE1 ILE 101 HA 0.14 0.19 1.16 -0.75 4.18 4.92 1cvjE1 ILE 101 HB 0.03 0.05 0.09 -0.04 1.89 2.02 1cvjE1 ILE 101 HG12 0.03 0.21 0.19 -0.04 1.49 1.88 1cvjE1 ILE 101 HG13 -0.11 -0.00 -0.36 -0.04 1.21 0.70 1cvjE1 ILE 101 HG23 0.07 0.01 -0.21 -0.04 0.93 0.76 1cvjE1 ILE 101 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.76 1cvjE1 PHE 102 H 0.19 0.75 0.30 -0.55 8.34 9.03 1cvjE1 PHE 102 HA 0.11 0.18 0.98 -0.75 4.62 5.14 1cvjE1 PHE 102 HB2 0.29 0.04 -0.03 -0.04 3.15 3.41 1cvjE1 PHE 102 HB3 0.04 0.02 0.02 -0.04 3.06 3.09 1cvjE1 PHE 102 HD2 0.24 -0.06 -0.17 -0.04 7.28 7.26 1cvjE1 PHE 102 HE2 0.09 -0.08 -0.09 -0.04 7.38 7.26 1cvjE1 PHE 102 HZ -0.20 -0.07 -0.02 -0.04 7.32 7.00 1cvjE1 ILE 103 H -0.96 0.53 0.42 -0.55 8.25 7.69 1cvjE1 ILE 103 HA -0.22 0.37 1.16 -0.75 4.18 4.74 1cvjE1 ILE 103 HB -0.26 -0.08 -0.06 -0.04 1.89 1.45 1cvjE1 ILE 103 HG12 -0.37 0.31 -0.20 -0.04 1.49 1.19 1cvjE1 ILE 103 HG13 -0.34 -0.05 -0.26 -0.04 1.21 0.51 1cvjE1 ILE 103 HG23 0.02 0.00 -0.06 -0.04 0.93 0.85 1cvjE1 ILE 103 HD13 -0.37 0.01 -0.55 -0.04 0.88 -0.08 1cvjE1 LYS 104 H -0.02 0.62 0.36 -0.55 8.42 8.83 1cvjE1 LYS 104 HA -0.08 0.14 1.03 -0.75 4.32 4.65 1cvjE1 LYS 104 HB2 0.53 0.01 0.02 -0.04 1.87 2.40 1cvjE1 LYS 104 HB3 0.24 0.01 -0.05 -0.04 1.79 1.95 1cvjE1 LYS 104 HG2 0.21 -0.04 0.09 -0.04 1.46 1.68 1cvjE1 LYS 104 HG3 0.90 0.03 -0.08 -0.04 1.46 2.26 1cvjE1 LYS 104 HD2 0.13 -0.00 -0.02 -0.04 1.69 1.75 1cvjE1 LYS 104 HD3 0.17 0.01 -0.02 -0.04 1.68 1.80 1cvjE1 LYS 104 HE2 0.26 0.03 -0.07 -0.04 2.99 3.17 1cvjE1 LYS 104 HE3 0.13 -0.03 -0.05 -0.04 2.99 3.00 1cvjE1 ASN 105 H 0.06 0.09 0.03 -0.55 8.53 8.17 1cvjE1 ASN 105 HA 0.04 -0.01 0.31 -0.75 4.76 4.36 1cvjE1 ASN 105 HB2 0.07 -0.13 -0.21 -0.04 2.88 2.58 1cvjE1 ASN 105 HB3 0.06 0.26 0.34 -0.04 2.79 3.41 1cvjE1 ASN 105 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 1cvjE1 ASN 105 HD22 0.04 -0.05 0.02 -0.04 7.74 7.71 1cvjE1 LEU 106 H -0.01 0.68 0.19 -0.55 8.37 8.69 1cvjE1 LEU 106 HA 0.00 0.10 0.59 -0.75 4.35 4.29 1cvjE1 LEU 106 HB2 -0.06 0.09 0.06 -0.04 1.64 1.69 1cvjE1 LEU 106 HB3 -0.04 -0.16 -0.08 -0.04 1.64 1.32 1cvjE1 LEU 106 HG -0.09 0.04 -0.24 -0.04 1.64 1.30 1cvjE1 LEU 106 HD13 -0.14 -0.01 -0.29 -0.04 0.93 0.44 1cvjE1 LEU 106 HD23 0.01 -0.00 -0.15 -0.04 0.89 0.70 1cvjE1 ASP 107 H 0.01 0.28 0.13 -0.55 8.40 8.27 1cvjE1 ASP 107 HA 0.01 0.13 0.33 -0.75 4.63 4.34 1cvjE1 ASP 107 HB2 0.00 0.34 0.21 -0.04 2.71 3.21 1cvjE1 ASP 107 HB3 -0.00 -0.25 0.07 -0.04 2.70 2.47 1cvjE1 LYS 108 H -0.02 -0.06 -0.15 -0.55 8.42 7.64 1cvjE1 LYS 108 HA -0.02 0.03 0.39 -0.75 4.32 3.97 1cvjE1 LYS 108 HB2 -0.00 0.12 0.45 -0.04 1.87 2.40 1cvjE1 LYS 108 HB3 -0.00 0.02 0.04 -0.04 1.79 1.81 1cvjE1 LYS 108 HG2 -0.01 -0.02 -0.25 -0.04 1.46 1.14 1cvjE1 LYS 108 HG3 -0.01 -0.14 0.12 -0.04 1.46 1.39 1cvjE1 LYS 108 HD2 0.00 0.03 0.05 -0.04 1.69 1.74 1cvjE1 LYS 108 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 1cvjE1 LYS 108 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1cvjE1 LYS 108 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 1cvjE1 SER 109 H -0.01 0.19 -0.16 -0.55 8.46 7.94 1cvjE1 SER 109 HA -0.01 0.15 0.55 -0.75 4.49 4.43 1cvjE1 SER 109 HB2 -0.01 0.01 0.12 -0.04 3.95 4.04 1cvjE1 SER 109 HB3 -0.00 0.05 0.03 -0.04 3.93 3.96 1cvjE1 ILE 110 H -0.02 -0.16 -0.55 -0.55 8.25 6.97 1cvjE1 ILE 110 HA -0.02 0.15 0.90 -0.75 4.18 4.45 1cvjE1 ILE 110 HB -0.03 -0.03 -0.04 -0.04 1.89 1.76 1cvjE1 ILE 110 HG12 -0.00 0.06 -0.14 -0.04 1.49 1.37 1cvjE1 ILE 110 HG13 -0.01 -0.15 -0.17 -0.04 1.21 0.84 1cvjE1 ILE 110 HG23 -0.02 0.01 -0.21 -0.04 0.93 0.67 1cvjE1 ILE 110 HD13 0.01 0.01 -0.09 -0.04 0.88 0.78 1cvjE1 ASP 111 H -0.05 0.11 0.15 -0.55 8.40 8.07 1cvjE1 ASP 111 HA -0.09 0.32 0.79 -0.75 4.63 4.90 1cvjE1 ASP 111 HB2 -0.07 0.01 0.13 -0.04 2.71 2.73 1cvjE1 ASP 111 HB3 -0.05 0.14 -0.09 -0.04 2.70 2.66 1cvjE1 ASN 112 H -0.20 0.27 0.11 -0.55 8.53 8.16 1cvjE1 ASN 112 HA -0.37 0.07 0.21 -0.75 4.76 3.92 1cvjE1 ASN 112 HB2 -0.75 0.01 0.10 -0.04 2.88 2.20 1cvjE1 ASN 112 HB3 -1.80 0.13 0.02 -0.04 2.79 1.10 1cvjE1 ASN 112 HD21 -0.03 0.07 0.08 -0.04 7.03 7.11 1cvjE1 ASN 112 HD22 -0.05 0.04 0.10 -0.04 7.74 7.78 1cvjE1 LYS 113 H -0.25 0.09 -0.24 -0.55 8.42 7.46 1cvjE1 LYS 113 HA -0.03 0.14 0.33 -0.75 4.32 4.00 1cvjE1 LYS 113 HB2 -0.02 -0.08 0.03 -0.04 1.87 1.76 1cvjE1 LYS 113 HB3 0.05 0.07 -0.01 -0.04 1.79 1.86 1cvjE1 LYS 113 HG2 0.24 0.12 -0.02 -0.04 1.46 1.76 1cvjE1 LYS 113 HG3 0.03 -0.08 -0.01 -0.04 1.46 1.36 1cvjE1 LYS 113 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.61 1cvjE1 LYS 113 HD3 0.06 0.04 -0.01 -0.04 1.68 1.73 1cvjE1 LYS 113 HE2 0.03 0.01 -0.01 -0.04 2.99 2.99 1cvjE1 LYS 113 HE3 0.11 0.28 0.04 -0.04 2.99 3.37 1cvjE1 ALA 114 H -0.07 -0.01 -0.27 -0.55 8.40 7.51 1cvjE1 ALA 114 HA 0.02 0.06 0.36 -0.75 4.34 4.03 1cvjE1 ALA 114 HB3 -0.01 0.02 0.15 -0.04 1.41 1.52 1cvjE1 LEU 115 H -0.05 0.66 -0.05 -0.55 8.37 8.38 1cvjE1 LEU 115 HA 0.15 -0.01 0.25 -0.75 4.35 3.98 1cvjE1 LEU 115 HB2 -0.05 -0.02 -0.16 -0.04 1.64 1.36 1cvjE1 LEU 115 HB3 -0.10 0.03 -0.10 -0.04 1.64 1.42 1cvjE1 LEU 115 HG -0.10 -0.02 -0.32 -0.04 1.64 1.16 1cvjE1 LEU 115 HD13 -0.02 -0.01 -0.16 -0.04 0.93 0.70 1cvjE1 LEU 115 HD23 -0.16 -0.02 -0.29 -0.04 0.89 0.39 1cvjE1 TYR 116 H 0.02 0.84 -0.24 -0.55 8.29 8.36 1cvjE1 TYR 116 HA 0.06 -0.05 0.34 -0.75 4.56 4.15 1cvjE1 TYR 116 HB2 0.04 -0.04 0.06 -0.04 3.06 3.08 1cvjE1 TYR 116 HB3 0.06 0.12 0.12 -0.04 2.98 3.23 1cvjE1 TYR 116 HD2 0.17 0.01 -0.21 -0.04 7.15 7.08 1cvjE1 TYR 116 HE2 0.07 0.03 -0.03 -0.04 6.85 6.88 1cvjE1 ASP 117 H 0.17 0.57 -0.15 -0.55 8.40 8.44 1cvjE1 ASP 117 HA 0.14 0.02 0.44 -0.75 4.63 4.47 1cvjE1 ASP 117 HB2 0.07 0.09 0.20 -0.04 2.71 3.03 1cvjE1 ASP 117 HB3 0.06 -0.06 -0.04 -0.04 2.70 2.61 1cvjE1 THR 118 H 0.06 0.55 -0.03 -0.55 8.28 8.31 1cvjE1 THR 118 HA -0.07 0.04 0.46 -0.75 4.39 4.07 1cvjE1 THR 118 HB -0.04 -0.06 0.05 -0.04 4.32 4.23 1cvjE1 THR 118 HG23 0.17 0.17 0.05 -0.04 1.22 1.56 1cvjE1 PHE 119 H 0.27 0.53 -0.12 -0.55 8.34 8.47 1cvjE1 PHE 119 HA 0.29 0.12 0.58 -0.75 4.62 4.86 1cvjE1 PHE 119 HB2 -0.05 0.13 0.02 -0.04 3.15 3.21 1cvjE1 PHE 119 HB3 0.20 -0.09 -0.04 -0.04 3.06 3.10 1cvjE1 PHE 119 HD2 0.21 0.11 -0.00 -0.04 7.28 7.56 1cvjE1 PHE 119 HE2 0.00 -0.02 -0.14 -0.04 7.38 7.19 1cvjE1 PHE 119 HZ -0.00 0.01 -0.15 -0.04 7.32 7.13 1cvjE1 SER 120 H -0.13 0.61 -0.18 -0.55 8.46 8.21 1cvjE1 SER 120 HA -0.20 -0.05 0.39 -0.75 4.49 3.88 1cvjE1 SER 120 HB2 -0.19 -0.11 0.16 -0.04 3.95 3.77 1cvjE1 SER 120 HB3 -0.88 0.17 0.18 -0.04 3.93 3.36 1cvjE1 ALA 121 H -0.08 0.13 -1.11 -0.55 8.40 6.80 1cvjE1 ALA 121 HA -0.10 0.08 0.57 -0.75 4.34 4.14 1cvjE1 ALA 121 HB3 -0.38 0.02 0.05 -0.04 1.41 1.06 1cvjE1 PHE 122 H 0.24 0.51 0.02 -0.55 8.34 8.56 1cvjE1 PHE 122 HA 0.01 0.14 0.75 -0.75 4.62 4.77 1cvjE1 PHE 122 HB2 -0.06 0.01 0.04 -0.04 3.15 3.10 1cvjE1 PHE 122 HB3 -0.20 -0.03 0.06 -0.04 3.06 2.84 1cvjE1 PHE 122 HD2 0.11 0.01 0.00 -0.04 7.28 7.37 1cvjE1 PHE 122 HE2 -0.18 -0.02 -0.03 -0.04 7.38 7.11 1cvjE1 PHE 122 HZ -0.12 -0.02 -0.04 -0.04 7.32 7.11 1cvjE1 GLY 123 H 0.45 0.39 -0.11 -0.55 8.43 8.61 1cvjE1 GLY 123 HA2 0.18 0.08 0.29 -0.51 4.01 4.05 1cvjE1 GLY 123 HA3 0.37 -0.09 0.32 -0.51 4.01 4.10 1cvjE1 ASN 124 H 0.21 0.07 0.14 -0.55 8.53 8.39 1cvjE1 ASN 124 HA 0.12 0.22 0.73 -0.75 4.76 5.07 1cvjE1 ASN 124 HB2 0.13 -0.12 0.16 -0.04 2.88 3.01 1cvjE1 ASN 124 HB3 0.13 0.11 0.04 -0.04 2.79 3.03 1cvjE1 ASN 124 HD21 0.08 0.01 -0.01 -0.04 7.03 7.07 1cvjE1 ASN 124 HD22 0.11 0.05 0.01 -0.04 7.74 7.86 1cvjE1 ILE 125 H -0.00 0.25 0.13 -0.55 8.25 8.08 1cvjE1 ILE 125 HA -0.12 0.04 0.79 -0.75 4.18 4.13 1cvjE1 ILE 125 HB -0.51 -0.00 -0.21 -0.04 1.89 1.12 1cvjE1 ILE 125 HG12 0.24 0.05 -0.12 -0.04 1.49 1.62 1cvjE1 ILE 125 HG13 0.10 0.01 -0.74 -0.04 1.21 0.54 1cvjE1 ILE 125 HG23 -0.41 0.04 -0.08 -0.04 0.93 0.43 1cvjE1 ILE 125 HD13 0.01 -0.00 -0.36 -0.04 0.88 0.48 1cvjE1 LEU 126 H 0.03 0.69 0.31 -0.55 8.37 8.86 1cvjE1 LEU 126 HA 0.08 0.10 0.63 -0.75 4.35 4.40 1cvjE1 LEU 126 HB2 -0.06 0.07 -0.06 -0.04 1.64 1.55 1cvjE1 LEU 126 HB3 -0.09 -0.02 -0.10 -0.04 1.64 1.38 1cvjE1 LEU 126 HG -0.01 -0.01 -0.03 -0.04 1.64 1.56 1cvjE1 LEU 126 HD13 0.08 0.01 -0.14 -0.04 0.93 0.83 1cvjE1 LEU 126 HD23 -0.08 0.01 -0.18 -0.04 0.89 0.60 1cvjE1 SER 127 H 0.04 0.24 0.04 -0.55 8.46 8.23 1cvjE1 SER 127 HA 0.11 0.13 0.33 -0.75 4.49 4.30 1cvjE1 SER 127 HB2 -0.00 0.26 0.01 -0.04 3.95 4.18 1cvjE1 SER 127 HB3 -0.01 -0.10 -0.18 -0.04 3.93 3.59 1cvjE1 CYS 128 H 0.23 0.30 0.08 -0.55 8.50 8.56 1cvjE1 CYS 128 HA 0.07 0.18 0.80 -0.75 4.58 4.88 1cvjE1 CYS 128 HB2 -0.04 0.18 0.06 -0.04 2.97 3.13 1cvjE1 CYS 128 HB3 -0.02 -0.10 -0.07 -0.04 2.97 2.75 1cvjE1 LYS 129 H 0.13 0.30 0.25 -0.55 8.42 8.55 1cvjE1 LYS 129 HA 0.06 0.18 0.87 -0.75 4.32 4.68 1cvjE1 LYS 129 HB2 0.13 0.01 -0.10 -0.04 1.87 1.88 1cvjE1 LYS 129 HB3 0.25 -0.05 0.02 -0.04 1.79 1.97 1cvjE1 LYS 129 HG2 0.04 -0.03 -0.30 -0.04 1.46 1.12 1cvjE1 LYS 129 HG3 0.07 0.06 -0.03 -0.04 1.46 1.53 1cvjE1 LYS 129 HD2 0.18 -0.03 -0.07 -0.04 1.69 1.73 1cvjE1 LYS 129 HD3 0.08 0.03 -0.06 -0.04 1.68 1.68 1cvjE1 LYS 129 HE2 0.08 0.04 -0.05 -0.04 2.99 3.02 1cvjE1 LYS 129 HE3 0.09 -0.03 -0.08 -0.04 2.99 2.93 1cvjE1 VAL 130 H -0.05 0.26 -0.00 -0.55 8.24 7.90 1cvjE1 VAL 130 HA -0.21 0.17 0.79 -0.75 4.13 4.13 1cvjE1 VAL 130 HB -0.12 -0.16 0.14 -0.04 2.12 1.94 1cvjE1 VAL 130 HG13 -0.13 0.10 -0.04 -0.04 0.97 0.86 1cvjE1 VAL 130 HG23 -0.14 -0.02 -0.36 -0.04 0.95 0.38 1cvjE1 VAL 131 H -0.32 0.11 0.07 -0.55 8.24 7.55 1cvjE1 VAL 131 HA -0.07 -0.04 0.44 -0.75 4.13 3.70 1cvjE1 VAL 131 HB -0.12 -0.05 0.07 -0.04 2.12 1.98 1cvjE1 VAL 131 HG13 -1.47 -0.01 -0.03 -0.04 0.97 -0.57 1cvjE1 VAL 131 HG23 -0.13 -0.00 -0.14 -0.04 0.95 0.63 1cvjE1 CYS 132 H -0.04 0.14 0.28 -0.55 8.50 8.33 1cvjE1 CYS 132 HA -0.06 0.21 0.74 -0.75 4.58 4.72 1cvjE1 CYS 132 HB2 -0.02 -0.06 0.08 -0.04 2.97 2.92 1cvjE1 CYS 132 HB3 -0.02 -0.03 0.19 -0.04 2.97 3.07 1cvjE1 ASP 133 H -0.01 0.43 0.32 -0.55 8.40 8.59 1cvjE1 ASP 133 HA 0.01 0.14 0.52 -0.75 4.63 4.54 1cvjE1 ASP 133 HB2 0.02 -0.06 0.18 -0.04 2.71 2.81 1cvjE1 ASP 133 HB3 0.02 0.12 -0.32 -0.04 2.70 2.48 1cvjE1 GLU 134 H 0.01 0.14 0.13 -0.55 8.60 8.33 1cvjE1 GLU 134 HA 0.01 0.05 0.39 -0.75 4.29 3.99 1cvjE1 ASN 135 H 0.01 0.03 -0.17 -0.55 8.53 7.85 1cvjE1 ASN 135 HA 0.00 0.20 0.86 -0.75 4.76 5.07 1cvjE1 GLY 136 H -0.00 0.51 0.11 -0.55 8.43 8.51 1cvjE1 GLY 136 HA2 -0.00 0.12 0.62 -0.51 4.01 4.24 1cvjE1 GLY 136 HA3 0.00 0.01 0.33 -0.51 4.01 3.85 1cvjE1 SER 137 H -0.01 0.22 0.19 -0.55 8.46 8.31 1cvjE1 SER 137 HA -0.05 0.16 0.57 -0.75 4.49 4.42 1cvjE1 SER 137 HB2 -0.03 0.14 0.23 -0.04 3.95 4.25 1cvjE1 SER 137 HB3 -0.03 -0.02 0.18 -0.04 3.93 4.02 1cvjE1 LYS 138 H -0.02 -0.11 -0.78 -0.55 8.42 6.97 1cvjE1 LYS 138 HA 0.02 -0.05 0.25 -0.75 4.32 3.78 1cvjE1 LYS 138 HB2 -0.18 0.70 -0.51 -0.04 1.87 1.84 1cvjE1 LYS 138 HB3 -0.20 -0.12 -0.08 -0.04 1.79 1.35 1cvjE1 LYS 138 HG2 -0.02 -0.06 -0.36 -0.04 1.46 0.99 1cvjE1 LYS 138 HG3 -0.05 -0.01 -0.32 -0.04 1.46 1.04 1cvjE1 LYS 138 HD2 0.18 -0.00 -0.03 -0.04 1.69 1.79 1cvjE1 LYS 138 HD3 0.07 -0.02 0.02 -0.04 1.68 1.71 1cvjE1 LYS 138 HE2 0.04 -0.06 -0.14 -0.04 2.99 2.78 1cvjE1 LYS 138 HE3 0.08 0.02 -0.09 -0.04 2.99 2.96 1cvjE1 GLY 139 H -0.06 0.74 -0.56 -0.55 8.43 8.01 1cvjE1 GLY 139 HA2 -0.00 0.11 0.36 -0.51 4.01 3.97 1cvjE1 GLY 139 HA3 0.07 0.12 0.78 -0.51 4.01 4.47 1cvjE1 TYR 140 H 0.02 0.17 -0.21 -0.55 8.29 7.71 1cvjE1 TYR 140 HA -0.30 0.24 1.04 -0.75 4.56 4.78 1cvjE1 TYR 140 HB2 -0.79 0.13 0.30 -0.04 3.06 2.66 1cvjE1 TYR 140 HB3 -0.11 -0.11 0.14 -0.04 2.98 2.85 1cvjE1 TYR 140 HD2 -0.19 0.04 -0.05 -0.04 7.15 6.91 1cvjE1 TYR 140 HE2 0.21 -0.01 -0.05 -0.04 6.85 6.96 1cvjE1 GLY 141 H -0.66 0.53 0.42 -0.55 8.43 8.17 1cvjE1 GLY 141 HA2 -0.76 -0.11 0.45 -0.51 4.01 3.08 1cvjE1 GLY 141 HA3 -0.40 0.14 0.48 -0.51 4.01 3.73 1cvjE1 PHE 142 H -0.06 0.28 0.30 -0.55 8.34 8.31 1cvjE1 PHE 142 HA -0.08 0.32 1.13 -0.75 4.62 5.23 1cvjE1 PHE 142 HB2 -0.05 -0.11 -0.04 -0.04 3.15 2.91 1cvjE1 PHE 142 HB3 -0.00 0.19 0.11 -0.04 3.06 3.32 1cvjE1 PHE 142 HD2 0.27 0.02 -0.05 -0.04 7.28 7.48 1cvjE1 PHE 142 HE2 0.44 0.03 -0.08 -0.04 7.38 7.73 1cvjE1 PHE 142 HZ 0.51 0.01 -0.08 -0.04 7.32 7.73 1cvjE1 VAL 143 H 0.02 0.51 0.20 -0.55 8.24 8.43 1cvjE1 VAL 143 HA -0.05 0.15 0.84 -0.75 4.13 4.32 1cvjE1 VAL 143 HB -0.25 0.02 -0.01 -0.04 2.12 1.83 1cvjE1 VAL 143 HG13 -0.63 0.02 -0.36 -0.04 0.97 -0.04 1cvjE1 VAL 143 HG23 -0.46 -0.02 -0.23 -0.04 0.95 0.20 1cvjE1 HIS 144 H 0.05 0.95 0.30 -0.55 8.41 9.17 1cvjE1 HIS 144 HA 0.05 0.11 0.85 -0.75 4.63 4.89 1cvjE1 HIS 144 HB2 -0.05 0.04 0.05 -0.04 3.26 3.26 1cvjE1 HIS 144 HB3 -0.03 -0.15 0.11 -0.04 3.20 3.09 1cvjE1 HIS 144 HD2 0.06 0.34 -0.39 -0.04 6.97 6.94 1cvjE1 HIS 144 HE1 -0.06 0.22 -0.15 -0.04 7.75 7.72 1cvjE1 PHE 145 H 0.37 0.99 0.29 -0.55 8.34 9.44 1cvjE1 PHE 145 HA 0.12 0.09 0.65 -0.75 4.62 4.73 1cvjE1 PHE 145 HB2 0.07 0.14 0.12 -0.04 3.15 3.44 1cvjE1 PHE 145 HB3 0.09 -0.18 -0.00 -0.04 3.06 2.92 1cvjE1 PHE 145 HD2 0.07 -0.00 -0.18 -0.04 7.28 7.12 1cvjE1 PHE 145 HE2 0.14 -0.02 -0.11 -0.04 7.38 7.36 1cvjE1 PHE 145 HZ 0.50 0.07 -0.03 -0.04 7.32 7.82 1cvjE1 GLU 146 H 0.25 0.58 0.27 -0.55 8.60 9.15 1cvjE1 GLU 146 HA 0.11 0.06 0.42 -0.75 4.29 4.13 1cvjE1 GLU 146 HB2 0.11 0.12 0.11 -0.04 2.09 2.40 1cvjE1 GLU 146 HB3 0.14 -0.07 0.16 -0.04 1.99 2.18 1cvjE1 GLU 146 HG2 0.07 -0.05 -0.04 -0.04 2.34 2.28 1cvjE1 GLU 146 HG3 0.06 -0.00 0.07 -0.04 2.34 2.43 1cvjE1 THR 147 H 0.21 0.13 -0.19 -0.55 8.28 7.88 1cvjE1 THR 147 HA 0.08 0.22 0.93 -0.75 4.39 4.86 1cvjE1 THR 147 HB 0.08 0.03 0.11 -0.04 4.32 4.51 1cvjE1 THR 147 HG23 0.02 -0.09 -0.08 -0.04 1.22 1.03 1cvjE1 GLN 148 H 0.05 0.24 0.14 -0.55 8.47 8.35 1cvjE1 GLN 148 HA 0.03 0.12 0.44 -0.75 4.36 4.20 1cvjE1 GLN 148 HB2 0.03 0.14 -0.09 -0.04 2.15 2.19 1cvjE1 GLN 148 HB3 0.04 -0.00 0.09 -0.04 2.02 2.11 1cvjE1 GLN 148 HG2 0.01 -0.05 -0.06 -0.04 2.40 2.27 1cvjE1 GLN 148 HG3 -0.00 0.01 -0.57 -0.04 2.39 1.79 1cvjE1 GLN 148 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 1cvjE1 GLN 148 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 1cvjE1 GLU 149 H 0.01 0.06 -0.14 -0.55 8.60 7.98 1cvjE1 GLU 149 HA -0.02 0.11 0.39 -0.75 4.29 4.01 1cvjE1 GLU 149 HB2 0.00 0.00 0.10 -0.04 2.09 2.16 1cvjE1 GLU 149 HB3 0.00 -0.03 0.06 -0.04 1.99 1.97 1cvjE1 GLU 149 HG2 -0.02 0.01 0.03 -0.04 2.34 2.32 1cvjE1 GLU 149 HG3 -0.00 0.02 0.02 -0.04 2.34 2.33 1cvjE1 ALA 150 H -0.03 0.02 -0.37 -0.55 8.40 7.47 1cvjE1 ALA 150 HA -0.12 0.13 0.40 -0.75 4.34 3.99 1cvjE1 ALA 150 HB3 -0.10 0.04 -0.02 -0.04 1.41 1.29 1cvjE1 ALA 151 H -0.16 0.20 -0.28 -0.55 8.40 7.62 1cvjE1 ALA 151 HA -0.53 0.07 0.43 -0.75 4.34 3.57 1cvjE1 ALA 151 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 1cvjE1 GLU 152 H -0.12 0.43 -0.15 -0.55 8.60 8.22 1cvjE1 GLU 152 HA -0.09 -0.02 0.36 -0.75 4.29 3.78 1cvjE1 GLU 152 HB2 -0.07 0.17 0.18 -0.04 2.09 2.33 1cvjE1 GLU 152 HB3 -0.06 0.00 -0.05 -0.04 1.99 1.84 1cvjE1 GLU 152 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.27 1cvjE1 GLU 152 HG3 -0.04 -0.04 0.03 -0.04 2.34 2.25 1cvjE1 ARG 153 H -0.16 0.31 -0.16 -0.55 8.46 7.91 1cvjE1 ARG 153 HA -0.11 0.01 0.38 -0.75 4.34 3.86 1cvjE1 ARG 153 HB2 -0.08 0.07 0.10 -0.04 1.90 1.94 1cvjE1 ARG 153 HB3 0.03 -0.01 0.05 -0.04 1.80 1.83 1cvjE1 ARG 153 HG2 -0.03 -0.04 0.03 -0.04 1.67 1.59 1cvjE1 ARG 153 HG3 -0.05 0.15 0.07 -0.04 1.67 1.80 1cvjE1 ARG 153 HD2 0.04 0.03 0.01 -0.04 3.22 3.26 1cvjE1 ARG 153 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.11 1cvjE1 ALA 154 H -0.49 0.29 -0.38 -0.55 8.40 7.27 1cvjE1 ALA 154 HA -2.57 -0.02 0.47 -0.75 4.34 1.46 1cvjE1 ALA 154 HB3 -0.38 0.01 0.10 -0.04 1.41 1.09 1cvjE1 ILE 155 H -0.24 0.52 -0.11 -0.55 8.25 7.86 1cvjE1 ILE 155 HA -0.10 -0.05 0.40 -0.75 4.18 3.68 1cvjE1 ILE 155 HB -0.10 0.15 0.08 -0.04 1.89 1.99 1cvjE1 ILE 155 HG12 -0.07 -0.08 -0.12 -0.04 1.49 1.18 1cvjE1 ILE 155 HG13 -0.11 0.54 0.08 -0.04 1.21 1.67 1cvjE1 ILE 155 HG23 -0.08 -0.13 0.03 -0.04 0.93 0.71 1cvjE1 ILE 155 HD13 -0.04 -0.06 -0.14 -0.04 0.88 0.60 1cvjE1 GLU 156 H -0.06 0.09 0.11 -0.55 8.60 8.20 1cvjE1 GLU 156 HA -0.03 -0.03 0.43 -0.75 4.29 3.91 1cvjE1 LYS 157 H -0.14 1.15 0.03 -0.55 8.42 8.91 1cvjE1 LYS 157 HA -0.00 0.07 0.68 -0.75 4.32 4.32 1cvjE1 LYS 157 HB2 0.05 -0.06 0.13 -0.04 1.87 1.94 1cvjE1 LYS 157 HB3 -0.02 0.19 0.16 -0.04 1.79 2.08 1cvjE1 LYS 157 HG2 0.13 -0.01 -0.19 -0.04 1.46 1.34 1cvjE1 LYS 157 HG3 0.06 -0.06 0.11 -0.04 1.46 1.52 1cvjE1 LYS 157 HD2 0.14 -0.03 0.02 -0.04 1.69 1.78 1cvjE1 LYS 157 HD3 0.33 0.03 -0.01 -0.04 1.68 1.98 1cvjE1 LYS 157 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 1cvjE1 LYS 157 HE3 0.04 -0.03 0.02 -0.04 2.99 2.97 1cvjE1 MET 158 H -0.12 0.37 -0.09 -0.55 8.47 8.08 1cvjE1 MET 158 HA -0.01 0.16 0.78 -0.75 4.52 4.70 1cvjE1 MET 158 HB2 0.00 0.04 0.00 -0.04 2.15 2.15 1cvjE1 MET 158 HB3 -0.02 -0.08 -0.05 -0.04 2.03 1.83 1cvjE1 MET 158 HG2 -0.20 0.21 0.04 -0.04 2.63 2.64 1cvjE1 MET 158 HG3 -0.45 -0.09 -0.06 -0.04 2.56 1.92 1cvjE1 MET 158 HE3 -0.16 -0.03 -0.07 -0.04 2.10 1.81 1cvjE1 ASN 159 H -0.04 -0.03 -0.20 -0.55 8.53 7.71 1cvjE1 ASN 159 HA 0.00 -0.00 0.44 -0.75 4.76 4.44 1cvjE1 ASN 159 HB2 -0.07 0.06 0.25 -0.04 2.88 3.08 1cvjE1 ASN 159 HB3 -0.00 -0.01 0.15 -0.04 2.79 2.88 1cvjE1 ASN 159 HD21 0.17 -0.03 0.00 -0.04 7.03 7.14 1cvjE1 ASN 159 HD22 0.06 -0.01 -0.00 -0.04 7.74 7.75 1cvjE1 GLY 160 H 0.08 0.73 0.44 -0.55 8.43 9.14 1cvjE1 GLY 160 HA2 0.08 -0.04 0.42 -0.51 4.01 3.96 1cvjE1 GLY 160 HA3 0.05 0.07 0.58 -0.51 4.01 4.20 1cvjE1 MET 161 H 0.03 0.40 -0.42 -0.55 8.47 7.93 1cvjE1 MET 161 HA 0.02 0.16 0.85 -0.75 4.52 4.79 1cvjE1 MET 161 HB2 0.01 -0.20 0.19 -0.04 2.15 2.11 1cvjE1 MET 161 HB3 0.01 0.07 0.01 -0.04 2.03 2.08 1cvjE1 MET 161 HG2 0.01 0.14 0.05 -0.04 2.63 2.78 1cvjE1 MET 161 HG3 0.00 -0.01 -0.16 -0.04 2.56 2.35 1cvjE1 MET 161 HE3 -0.01 -0.04 0.04 -0.04 2.10 2.05 1cvjE1 LEU 162 H 0.01 0.10 0.13 -0.55 8.37 8.07 1cvjE1 LEU 162 HA 0.02 0.20 0.44 -0.75 4.35 4.25 1cvjE1 LEU 162 HB2 0.01 0.04 0.11 -0.04 1.64 1.75 1cvjE1 LEU 162 HB3 0.01 -0.17 -0.10 -0.04 1.64 1.34 1cvjE1 LEU 162 HG 0.01 0.05 -0.07 -0.04 1.64 1.59 1cvjE1 LEU 162 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 1cvjE1 LEU 162 HD23 0.01 -0.02 -0.25 -0.04 0.89 0.59 1cvjE1 LEU 163 H 0.02 0.66 0.07 -0.55 8.37 8.57 1cvjE1 LEU 163 HA 0.00 0.10 0.77 -0.75 4.35 4.47 1cvjE1 LEU 163 HB2 0.03 0.09 -0.10 -0.04 1.64 1.62 1cvjE1 LEU 163 HB3 0.03 0.03 0.21 -0.04 1.64 1.87 1cvjE1 LEU 163 HG 0.02 -0.09 -0.08 -0.04 1.64 1.45 1cvjE1 LEU 163 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.86 1cvjE1 LEU 163 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.85 1cvjE1 ASN 164 H 0.00 0.17 0.02 -0.55 8.53 8.17 1cvjE1 ASN 164 HA 0.00 0.03 0.30 -0.75 4.76 4.34 1cvjE1 ASN 164 HB2 0.00 0.20 -0.04 -0.04 2.88 3.00 1cvjE1 ASN 164 HB3 0.00 0.01 0.22 -0.04 2.79 2.98 1cvjE1 ASN 164 HD21 -0.00 0.07 -0.11 -0.04 7.03 6.95 1cvjE1 ASN 164 HD22 -0.00 -0.13 -0.13 -0.04 7.74 7.44 1cvjE1 ASP 165 H 0.00 0.05 -0.07 -0.55 8.40 7.83 1cvjE1 ASP 165 HA 0.01 -0.02 0.23 -0.75 4.63 4.10 1cvjE1 ARG 166 H 0.01 -0.09 -0.45 -0.55 8.46 7.38 1cvjE1 ARG 166 HA 0.02 0.01 0.50 -0.75 4.34 4.11 1cvjE1 ARG 166 HB2 0.01 0.16 -0.17 -0.04 1.90 1.86 1cvjE1 ARG 166 HB3 0.02 0.06 0.01 -0.04 1.80 1.85 1cvjE1 ARG 166 HG2 0.03 0.23 -0.14 -0.04 1.67 1.73 1cvjE1 ARG 166 HG3 0.02 -0.08 0.07 -0.04 1.67 1.64 1cvjE1 ARG 166 HD2 0.01 -0.12 -0.23 -0.04 3.22 2.84 1cvjE1 ARG 166 HD3 0.02 -0.05 -0.20 -0.04 3.22 2.94 1cvjE1 LYS 167 H 0.02 0.09 0.07 -0.55 8.42 8.05 1cvjE1 LYS 167 HA 0.03 0.23 0.30 -0.75 4.32 4.12 1cvjE1 LYS 167 HB2 0.03 -0.08 0.03 -0.04 1.87 1.81 1cvjE1 LYS 167 HB3 0.03 -0.07 0.11 -0.04 1.79 1.82 1cvjE1 LYS 167 HG2 0.06 0.01 -0.28 -0.04 1.46 1.21 1cvjE1 LYS 167 HG3 0.04 0.54 0.01 -0.04 1.46 2.02 1cvjE1 LYS 167 HD2 0.03 -0.06 0.01 -0.04 1.69 1.63 1cvjE1 LYS 167 HD3 0.04 -0.08 -0.04 -0.04 1.68 1.56 1cvjE1 LYS 167 HE2 0.03 -0.08 -0.00 -0.04 2.99 2.90 1cvjE1 LYS 167 HE3 0.06 -0.03 -0.01 -0.04 2.99 2.97 1cvjE1 VAL 168 H 0.05 0.54 0.21 -0.55 8.24 8.50 1cvjE1 VAL 168 HA 0.08 0.36 1.20 -0.75 4.13 5.02 1cvjE1 VAL 168 HB 0.06 -0.04 -0.02 -0.04 2.12 2.08 1cvjE1 VAL 168 HG13 0.04 0.06 -0.11 -0.04 0.97 0.92 1cvjE1 VAL 168 HG23 0.06 0.02 -0.05 -0.04 0.95 0.94 1cvjE1 PHE 169 H 0.19 0.42 0.28 -0.55 8.34 8.68 1cvjE1 PHE 169 HA 0.05 0.08 0.90 -0.75 4.62 4.90 1cvjE1 PHE 169 HB2 0.06 0.03 0.02 -0.04 3.15 3.23 1cvjE1 PHE 169 HB3 0.09 -0.07 0.13 -0.04 3.06 3.17 1cvjE1 PHE 169 HD2 0.18 -0.03 -0.06 -0.04 7.28 7.33 1cvjE1 PHE 169 HE2 0.06 0.02 -0.09 -0.04 7.38 7.33 1cvjE1 PHE 169 HZ 0.02 -0.01 -0.10 -0.04 7.32 7.20 1cvjE1 VAL 170 H -0.37 0.20 0.23 -0.55 8.24 7.75 1cvjE1 VAL 170 HA -0.31 0.52 1.01 -0.75 4.13 4.60 1cvjE1 VAL 170 HB -0.08 -0.16 -0.02 -0.04 2.12 1.82 1cvjE1 VAL 170 HG13 0.01 0.03 -0.12 -0.04 0.97 0.85 1cvjE1 VAL 170 HG23 0.08 0.00 -0.39 -0.04 0.95 0.60 1cvjE1 GLY 171 H -0.18 0.50 0.33 -0.55 8.43 8.54 1cvjE1 GLY 171 HA2 -0.12 0.01 0.48 -0.51 4.01 3.88 1cvjE1 GLY 171 HA3 -0.20 0.07 0.40 -0.51 4.01 3.78 1cvjE1 ARG 172 H 0.00 0.07 0.16 -0.55 8.46 8.14 1cvjE1 ARG 172 HA 0.05 0.11 0.47 -0.75 4.34 4.22 1cvjE1 ARG 172 HB2 0.01 -0.01 0.05 -0.04 1.90 1.92 1cvjE1 ARG 172 HB3 0.03 0.01 0.08 -0.04 1.80 1.88 1cvjE1 ARG 172 HG2 0.01 0.04 0.09 -0.04 1.67 1.77 1cvjE1 ARG 172 HG3 0.00 -0.04 0.12 -0.04 1.67 1.71 1cvjE1 ARG 172 HD2 0.01 0.02 0.05 -0.04 3.22 3.26 1cvjE1 ARG 172 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 1cvjE1 PHE 173 H 0.19 0.48 0.33 -0.55 8.34 8.79 1cvjE1 PHE 173 HA 0.16 0.04 0.27 -0.75 4.62 4.34 1cvjE1 PHE 173 HB2 0.05 -0.03 -0.20 -0.04 3.15 2.93 1cvjE1 PHE 173 HB3 -0.01 0.00 0.13 -0.04 3.06 3.14 1cvjE1 PHE 173 HD2 0.19 -0.01 -0.13 -0.04 7.28 7.29 1cvjE1 PHE 173 HE2 0.08 -0.06 -0.11 -0.04 7.38 7.24 1cvjE1 PHE 173 HZ -0.06 -0.10 -0.10 -0.04 7.32 7.02 1cvjE1 LYS 174 H -0.07 0.03 -0.04 -0.55 8.42 7.78 1cvjE1 LYS 174 HA -0.23 -0.13 0.36 -0.75 4.32 3.57 1cvjE1 LYS 174 HB2 -0.34 0.34 0.06 -0.04 1.87 1.89 1cvjE1 LYS 174 HB3 -0.26 0.09 0.02 -0.04 1.79 1.60 1cvjE1 LYS 174 HG2 -0.10 -0.08 -0.06 -0.04 1.46 1.18 1cvjE1 LYS 174 HG3 -0.09 -0.04 -0.35 -0.04 1.46 0.94 1cvjE1 LYS 174 HD2 -0.11 0.07 -0.09 -0.04 1.69 1.52 1cvjE1 LYS 174 HD3 -0.11 0.04 -0.05 -0.04 1.68 1.52 1cvjE1 LYS 174 HE2 -0.04 -0.05 -0.04 -0.04 2.99 2.83 1cvjE1 LYS 174 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.85 1cvjE1 SER 175 H -0.22 -0.02 0.06 -0.55 8.46 7.73 1cvjE1 SER 175 HA -0.44 0.13 0.27 -0.75 4.49 3.70 1cvjE1 SER 175 HB2 0.06 -0.15 0.19 -0.04 3.95 4.01 1cvjE1 SER 175 HB3 0.15 0.10 0.12 -0.04 3.93 4.27 1cvjE1 ARG 176 H 0.01 0.05 0.13 -0.55 8.46 8.09 1cvjE1 ARG 176 HA -0.08 0.22 0.46 -0.75 4.34 4.18 1cvjE1 ARG 176 HB2 0.03 0.03 0.09 -0.04 1.90 2.01 1cvjE1 ARG 176 HB3 0.02 -0.12 0.15 -0.04 1.80 1.80 1cvjE1 ARG 176 HG2 -0.01 0.03 -0.28 -0.04 1.67 1.36 1cvjE1 ARG 176 HG3 -0.01 0.04 -0.01 -0.04 1.67 1.65 1cvjE1 ARG 176 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 1cvjE1 ARG 176 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 1cvjE1 LYS 177 H -0.01 -0.01 -0.01 -0.55 8.42 7.83 1cvjE1 LYS 177 HA -0.02 0.07 0.33 -0.75 4.32 3.95 1cvjE1 GLU 178 H -0.05 -0.06 -0.43 -0.55 8.60 7.51 1cvjE1 GLU 178 HA -0.04 0.01 0.04 -0.75 4.29 3.54 1cvjE1 GLU 178 HB2 -0.12 0.23 -0.17 -0.04 2.09 1.99 1cvjE1 GLU 178 HB3 -0.08 0.03 -0.02 -0.04 1.99 1.88 1cvjE1 GLU 178 HG2 -0.04 0.03 -0.02 -0.04 2.34 2.27 1cvjE1 GLU 178 HG3 -0.05 -0.10 -0.03 -0.04 2.34 2.12