============================================================================= 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. PHE 14 1.000 15.622 5.104 -16.148 -99.200 -91.000 TRP 19 1.040 22.952 9.094 -21.689 -99.200 -91.000 TRP6 19 1.020 21.989 10.085 -19.791 -99.200 -91.000 HIS 28 0.900 23.788 16.297 -0.549 -99.200 -91.000 TYR 48 0.840 18.748 2.314 -13.088 -99.200 -91.000 TYR 49 0.840 19.113 5.958 -6.434 -99.200 -91.000 PHE 51 1.000 13.635 11.147 -7.443 -99.200 -91.000 PHE 60 1.000 15.888 8.587 -3.753 -99.200 -91.000 HIS 64 0.900 1.925 15.699 -4.618 -99.200 -91.000 HIS 71 0.900 6.391 12.776 -11.911 -99.200 -91.000 TYR 76 0.840 27.303 11.117 -11.595 -99.200 -91.000 HIS 77 0.900 25.715 12.282 -19.994 -99.200 -91.000 HIS 79 0.900 30.046 9.229 -22.069 -99.200 -91.000 PHE 84 1.000 21.801 14.555 -18.677 -99.200 -91.000 HIS 92 0.900 0.309 16.157 -13.494 -99.200 -91.000 PHE 95 1.000 7.994 22.585 -16.375 -99.200 -91.000 HIS 98 0.900 14.966 28.711 -15.876 -99.200 -91.000 HIS 104 0.900 9.758 7.851 -23.704 -99.200 -91.000 PHE 117 1.000 10.293 14.477 -10.421 -99.200 -91.000 TYR 124 0.840 11.756 16.190 -5.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpeA2 MET 1 H 0.00 0.00 0.09 -0.55 8.47 8.01 2jpeA2 MET 1 HA 0.00 -0.11 0.21 -0.75 4.52 3.87 2jpeA2 MET 1 HB2 0.00 0.02 0.01 -0.04 2.15 2.14 2jpeA2 MET 1 HB3 -0.00 -0.00 -0.06 -0.04 2.03 1.93 2jpeA2 MET 1 HG2 -0.00 -0.03 0.04 -0.04 2.63 2.60 2jpeA2 MET 1 HG3 -0.00 0.00 0.03 -0.04 2.56 2.55 2jpeA2 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2jpeA2 ALA 2 H 0.00 0.11 0.10 -0.55 8.40 8.07 2jpeA2 ALA 2 HA 0.00 0.02 0.34 -0.75 4.34 3.95 2jpeA2 ALA 2 HB3 0.00 0.01 -0.06 -0.04 1.41 1.32 2jpeA2 ALA 3 H 0.00 -0.07 -0.25 -0.55 8.40 7.54 2jpeA2 ALA 3 HA 0.01 0.14 0.27 -0.75 4.34 4.00 2jpeA2 ALA 3 HB3 0.00 -0.00 -0.01 -0.04 1.41 1.36 2jpeA2 ALA 4 H 0.01 0.17 0.02 -0.55 8.40 8.04 2jpeA2 ALA 4 HA 0.01 0.20 0.86 -0.75 4.34 4.66 2jpeA2 ALA 4 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 2jpeA2 VAL 5 H 0.01 0.24 -0.25 -0.55 8.24 7.68 2jpeA2 VAL 5 HA 0.01 0.13 0.50 -0.75 4.13 4.01 2jpeA2 VAL 5 HB 0.00 0.04 0.06 -0.04 2.12 2.18 2jpeA2 VAL 5 HG13 0.00 0.00 -0.06 -0.04 0.97 0.88 2jpeA2 VAL 5 HG23 0.00 0.02 -0.06 -0.04 0.95 0.87 2jpeA2 ASN 6 H 0.01 0.05 -0.29 -0.55 8.53 7.75 2jpeA2 ASN 6 HA 0.01 0.24 0.83 -0.75 4.76 5.08 2jpeA2 ASN 6 HB2 0.01 -0.05 0.03 -0.04 2.88 2.82 2jpeA2 ASN 6 HB3 0.01 0.01 0.15 -0.04 2.79 2.92 2jpeA2 ASN 6 HD21 0.01 -0.02 0.04 -0.04 7.03 7.02 2jpeA2 ASN 6 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 2jpeA2 SER 7 H 0.01 0.34 -0.43 -0.55 8.46 7.84 2jpeA2 SER 7 HA 0.01 0.19 0.79 -0.75 4.49 4.73 2jpeA2 SER 7 HB2 0.01 -0.05 -0.17 -0.04 3.95 3.70 2jpeA2 SER 7 HB3 0.01 0.12 -0.04 -0.04 3.93 3.98 2jpeA2 GLY 8 H 0.01 0.34 0.15 -0.55 8.43 8.39 2jpeA2 GLY 8 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 2jpeA2 GLY 8 HA3 0.01 0.06 0.37 -0.51 4.01 3.94 2jpeA2 SER 9 H 0.00 0.09 0.13 -0.55 8.46 8.13 2jpeA2 SER 9 HA 0.00 0.02 0.39 -0.75 4.49 4.15 2jpeA2 SER 9 HB2 0.00 0.02 -0.01 -0.04 3.95 3.92 2jpeA2 SER 9 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 2jpeA2 SER 10 H 0.01 0.24 0.26 -0.55 8.46 8.42 2jpeA2 SER 10 HA 0.01 -0.03 0.44 -0.75 4.49 4.16 2jpeA2 SER 10 HB2 0.02 -0.05 0.13 -0.04 3.95 4.00 2jpeA2 SER 10 HB3 0.01 0.15 0.01 -0.04 3.93 4.06 2jpeA2 LEU 11 H 0.01 0.06 0.15 -0.55 8.37 8.04 2jpeA2 LEU 11 HA 0.00 0.03 0.42 -0.75 4.35 4.04 2jpeA2 LEU 11 HB2 0.02 -0.02 0.12 -0.04 1.64 1.72 2jpeA2 LEU 11 HB3 0.01 0.08 0.06 -0.04 1.64 1.75 2jpeA2 LEU 11 HG 0.01 0.00 0.03 -0.04 1.64 1.64 2jpeA2 LEU 11 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 2jpeA2 LEU 11 HD23 0.01 -0.03 0.05 -0.04 0.89 0.87 2jpeA2 PRO 12 HA 0.03 0.19 0.51 -0.51 4.44 4.66 2jpeA2 PRO 12 HB2 -0.00 -0.18 0.24 -0.04 2.28 2.29 2jpeA2 PRO 12 HB3 -0.00 0.07 0.18 -0.04 2.02 2.22 2jpeA2 PRO 12 HG2 -0.05 0.01 -0.06 -0.04 2.03 1.89 2jpeA2 PRO 12 HG3 -0.05 0.05 0.08 -0.04 2.03 2.07 2jpeA2 PRO 12 HD2 -0.01 0.07 0.11 -0.04 3.68 3.81 2jpeA2 PRO 12 HD3 -0.01 0.11 0.21 -0.04 3.65 3.92 2jpeA2 LEU 13 H 0.10 0.10 0.20 -0.55 8.37 8.22 2jpeA2 LEU 13 HA 0.10 0.21 0.87 -0.75 4.35 4.77 2jpeA2 LEU 13 HB2 0.15 -0.06 -0.03 -0.04 1.64 1.66 2jpeA2 LEU 13 HB3 0.10 0.01 0.03 -0.04 1.64 1.73 2jpeA2 LEU 13 HG 0.14 0.38 0.10 -0.04 1.64 2.22 2jpeA2 LEU 13 HD13 0.09 0.00 -0.02 -0.04 0.93 0.97 2jpeA2 LEU 13 HD23 0.28 -0.01 -0.03 -0.04 0.89 1.08 2jpeA2 PHE 14 H 0.09 0.10 0.12 -0.55 8.34 8.10 2jpeA2 PHE 14 HA 0.01 0.09 0.38 -0.75 4.62 4.34 2jpeA2 PHE 14 HB2 0.08 0.16 -0.07 -0.04 3.15 3.28 2jpeA2 PHE 14 HB3 0.06 -0.06 -0.24 -0.04 3.06 2.78 2jpeA2 PHE 14 HD2 -0.25 -0.03 -0.12 -0.04 7.28 6.84 2jpeA2 PHE 14 HE2 -0.10 -0.06 -0.08 -0.04 7.38 7.10 2jpeA2 PHE 14 HZ -0.05 -0.11 -0.09 -0.04 7.32 7.03 2jpeA2 ASP 15 H -0.46 0.18 0.06 -0.55 8.40 7.63 2jpeA2 ASP 15 HA -0.50 0.14 0.81 -0.75 4.63 4.33 2jpeA2 ASP 15 HB2 -0.25 0.06 0.00 -0.04 2.71 2.48 2jpeA2 ASP 15 HB3 -0.18 -0.02 0.03 -0.04 2.70 2.49 2jpeA2 CYS 16 H -0.66 0.17 0.17 -0.55 8.50 7.63 2jpeA2 CYS 16 HA -0.77 0.12 0.63 -0.75 4.58 3.81 2jpeA2 CYS 16 HB2 -0.94 -0.02 0.02 -0.04 2.97 1.98 2jpeA2 CYS 16 HB3 -0.48 -0.01 0.14 -0.04 2.97 2.57 2jpeA2 PRO 17 HA -0.31 0.18 0.45 -0.51 4.44 4.25 2jpeA2 PRO 17 HB2 -2.19 -0.34 0.20 -0.04 2.28 -0.10 2jpeA2 PRO 17 HB3 -0.30 0.12 0.10 -0.04 2.02 1.89 2jpeA2 PRO 17 HG2 -2.23 -0.05 -0.03 -0.04 2.03 -0.32 2jpeA2 PRO 17 HG3 -1.18 0.08 0.01 -0.04 2.03 0.90 2jpeA2 PRO 17 HD2 -0.50 0.10 0.13 -0.04 3.68 3.37 2jpeA2 PRO 17 HD3 -0.32 0.26 0.23 -0.04 3.65 3.77 2jpeA2 THR 18 H -0.39 0.07 0.18 -0.55 8.28 7.60 2jpeA2 THR 18 HA -0.18 0.32 0.89 -0.75 4.39 4.67 2jpeA2 THR 18 HB -0.07 0.03 -0.05 -0.04 4.32 4.19 2jpeA2 THR 18 HG23 0.09 -0.01 -0.06 -0.04 1.22 1.20 2jpeA2 TRP 19 H -0.95 -0.02 0.08 -0.55 7.97 6.53 2jpeA2 TRP 19 HA 0.24 0.24 0.76 -0.75 4.62 5.10 2jpeA2 TRP 19 HB2 -1.18 -0.14 0.11 -0.04 3.23 1.98 2jpeA2 TRP 19 HB3 -0.07 0.07 0.08 -0.04 3.23 3.27 2jpeA2 TRP 19 HD1 -0.10 0.03 0.04 -0.04 7.22 7.15 2jpeA2 TRP 19 HE1 -0.10 0.08 0.03 -0.04 10.20 10.16 2jpeA2 TRP 19 HE3 -0.98 -0.13 -0.29 -0.04 7.59 6.14 2jpeA2 TRP 19 HZ2 -0.10 0.06 -0.04 -0.04 7.44 7.32 2jpeA2 TRP 19 HZ3 -0.11 0.08 -0.34 -0.04 7.13 6.72 2jpeA2 TRP 19 HH2 -0.08 -0.03 -0.15 -0.04 7.19 6.89 2jpeA2 ALA 20 H -0.53 -0.03 -0.34 -0.55 8.40 6.95 2jpeA2 ALA 20 HA -0.11 0.28 0.47 -0.75 4.34 4.23 2jpeA2 ALA 20 HB3 -0.29 0.03 -0.05 -0.04 1.41 1.06 2jpeA2 GLY 21 H 0.11 0.35 0.01 -0.55 8.43 8.36 2jpeA2 GLY 21 HA2 -0.01 0.18 0.74 -0.51 4.01 4.41 2jpeA2 GLY 21 HA3 0.04 -0.05 0.30 -0.51 4.01 3.79 2jpeA2 LYS 22 H 0.11 0.21 0.05 -0.55 8.42 8.24 2jpeA2 LYS 22 HA -0.05 0.18 0.65 -0.75 4.32 4.35 2jpeA2 LYS 22 HB2 -0.03 0.05 -0.09 -0.04 1.87 1.75 2jpeA2 LYS 22 HB3 0.00 -0.09 -0.05 -0.04 1.79 1.61 2jpeA2 LYS 22 HG2 -0.08 0.26 -0.34 -0.04 1.46 1.26 2jpeA2 LYS 22 HG3 -0.04 -0.04 -0.10 -0.04 1.46 1.24 2jpeA2 LYS 22 HD2 0.01 -0.07 -0.07 -0.04 1.69 1.52 2jpeA2 LYS 22 HD3 -0.02 0.04 -0.31 -0.04 1.68 1.35 2jpeA2 LYS 22 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 2jpeA2 LYS 22 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.86 2jpeA2 PRO 23 HA -0.64 0.12 0.55 -0.51 4.44 3.96 2jpeA2 PRO 23 HB2 -0.59 0.00 0.04 -0.04 2.28 1.68 2jpeA2 PRO 23 HB3 -2.74 -0.03 0.08 -0.04 2.02 -0.71 2jpeA2 PRO 23 HG2 -0.33 -0.18 0.09 -0.04 2.03 1.57 2jpeA2 PRO 23 HG3 -0.50 -0.02 0.21 -0.04 2.03 1.68 2jpeA2 PRO 23 HD2 -0.21 0.06 -0.09 -0.04 3.68 3.40 2jpeA2 PRO 23 HD3 -0.18 0.02 -0.01 -0.04 3.65 3.43 2jpeA2 PRO 24 HA -0.03 0.17 0.49 -0.51 4.44 4.56 2jpeA2 PRO 24 HB2 0.03 0.03 -0.09 -0.04 2.28 2.21 2jpeA2 PRO 24 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 2jpeA2 PRO 24 HG2 0.09 0.02 -0.01 -0.04 2.03 2.09 2jpeA2 PRO 24 HG3 0.11 0.06 0.06 -0.04 2.03 2.21 2jpeA2 PRO 24 HD2 -0.00 0.04 0.16 -0.04 3.68 3.84 2jpeA2 PRO 24 HD3 0.14 0.18 0.24 -0.04 3.65 4.18 2jpeA2 PRO 25 HA -0.01 0.10 0.60 -0.51 4.44 4.63 2jpeA2 PRO 25 HB2 -0.00 -0.00 0.25 -0.04 2.28 2.49 2jpeA2 PRO 25 HB3 -0.01 0.06 0.17 -0.04 2.02 2.19 2jpeA2 PRO 25 HG2 0.00 0.01 0.13 -0.04 2.03 2.13 2jpeA2 PRO 25 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 2jpeA2 PRO 25 HD2 0.00 0.08 0.12 -0.04 3.68 3.85 2jpeA2 PRO 25 HD3 -0.01 0.16 0.20 -0.04 3.65 3.96 2jpeA2 GLY 26 H 0.02 0.40 0.21 -0.55 8.43 8.52 2jpeA2 GLY 26 HA2 0.03 0.07 0.45 -0.51 4.01 4.05 2jpeA2 GLY 26 HA3 0.04 0.10 0.32 -0.51 4.01 3.97 2jpeA2 LEU 27 H 0.06 0.15 0.29 -0.55 8.37 8.32 2jpeA2 LEU 27 HA 0.18 0.14 0.98 -0.75 4.35 4.89 2jpeA2 LEU 27 HB2 0.05 -0.05 -0.13 -0.04 1.64 1.47 2jpeA2 LEU 27 HB3 0.12 0.03 0.05 -0.04 1.64 1.80 2jpeA2 LEU 27 HG 0.07 -0.07 -0.38 -0.04 1.64 1.21 2jpeA2 LEU 27 HD13 0.10 0.02 -0.05 -0.04 0.93 0.96 2jpeA2 LEU 27 HD23 0.15 0.05 -0.01 -0.04 0.89 1.05 2jpeA2 HIS 28 H 0.08 0.47 0.10 -0.55 8.41 8.51 2jpeA2 HIS 28 HA 0.09 -0.32 0.57 -0.75 4.63 4.22 2jpeA2 HIS 28 HB2 0.05 0.25 0.25 -0.04 3.26 3.77 2jpeA2 HIS 28 HB3 0.04 0.16 -0.02 -0.04 3.20 3.33 2jpeA2 HIS 28 HD2 0.04 -0.25 -0.33 -0.04 6.97 6.39 2jpeA2 HIS 28 HE1 0.02 0.01 -0.06 -0.04 7.75 7.67 2jpeA2 LEU 29 H 0.15 0.16 -0.20 -0.55 8.37 7.93 2jpeA2 LEU 29 HA -0.01 0.13 0.64 -0.75 4.35 4.35 2jpeA2 LEU 29 HB2 0.23 -0.05 -0.19 -0.04 1.64 1.59 2jpeA2 LEU 29 HB3 0.13 -0.00 -0.04 -0.04 1.64 1.68 2jpeA2 LEU 29 HG 0.17 -0.01 -0.18 -0.04 1.64 1.59 2jpeA2 LEU 29 HD13 0.34 0.00 -0.13 -0.04 0.93 1.10 2jpeA2 LEU 29 HD23 0.06 -0.00 -0.10 -0.04 0.89 0.81 2jpeA2 ASP 30 H -0.02 0.25 0.11 -0.55 8.40 8.19 2jpeA2 ASP 30 HA -0.02 0.05 0.62 -0.75 4.63 4.53 2jpeA2 ASP 30 HB2 -0.01 0.05 0.05 -0.04 2.71 2.76 2jpeA2 ASP 30 HB3 0.01 0.01 0.20 -0.04 2.70 2.88 2jpeA2 VAL 31 H -0.01 0.64 0.34 -0.55 8.24 8.66 2jpeA2 VAL 31 HA 0.12 0.10 0.87 -0.75 4.13 4.47 2jpeA2 VAL 31 HB -0.04 -0.18 0.08 -0.04 2.12 1.95 2jpeA2 VAL 31 HG13 0.18 0.01 -0.06 -0.04 0.97 1.05 2jpeA2 VAL 31 HG23 -0.38 0.05 -0.28 -0.04 0.95 0.30 2jpeA2 VAL 32 H 0.14 0.12 -0.01 -0.55 8.24 7.94 2jpeA2 VAL 32 HA 0.03 0.21 0.96 -0.75 4.13 4.57 2jpeA2 VAL 32 HB 0.03 0.13 -0.03 -0.04 2.12 2.21 2jpeA2 VAL 32 HG13 0.02 -0.07 -0.36 -0.04 0.97 0.52 2jpeA2 VAL 32 HG23 0.04 0.12 -0.41 -0.04 0.95 0.66 2jpeA2 LYS 33 H 0.02 0.51 0.24 -0.55 8.42 8.64 2jpeA2 LYS 33 HA 0.02 0.06 0.52 -0.75 4.32 4.16 2jpeA2 LYS 33 HB2 0.01 0.05 0.11 -0.04 1.87 2.01 2jpeA2 LYS 33 HB3 0.02 0.00 0.10 -0.04 1.79 1.87 2jpeA2 LYS 33 HG2 0.01 0.07 0.01 -0.04 1.46 1.51 2jpeA2 LYS 33 HG3 0.01 -0.11 0.16 -0.04 1.46 1.48 2jpeA2 LYS 33 HD2 0.00 -0.07 -0.11 -0.04 1.69 1.47 2jpeA2 LYS 33 HD3 0.00 0.06 -0.41 -0.04 1.68 1.30 2jpeA2 LYS 33 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 2jpeA2 LYS 33 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 2jpeA2 GLY 34 H 0.01 -0.09 -0.38 -0.55 8.43 7.43 2jpeA2 GLY 34 HA2 -0.01 0.17 0.26 -0.51 4.01 3.92 2jpeA2 GLY 34 HA3 -0.00 0.14 0.47 -0.51 4.01 4.10 2jpeA2 ASP 35 H 0.00 0.11 0.02 -0.55 8.40 7.99 2jpeA2 ASP 35 HA 0.00 0.28 0.82 -0.75 4.63 4.98 2jpeA2 ASP 35 HB2 -0.00 0.04 -0.13 -0.04 2.71 2.57 2jpeA2 ASP 35 HB3 0.00 -0.01 0.02 -0.04 2.70 2.67 2jpeA2 LYS 36 H 0.01 -0.05 0.03 -0.55 8.42 7.86 2jpeA2 LYS 36 HA 0.01 0.20 0.74 -0.75 4.32 4.51 2jpeA2 LYS 36 HB2 0.00 0.14 -0.02 -0.04 1.87 1.96 2jpeA2 LYS 36 HB3 0.01 -0.12 -0.05 -0.04 1.79 1.58 2jpeA2 LYS 36 HG2 0.01 -0.09 -0.38 -0.04 1.46 0.96 2jpeA2 LYS 36 HG3 0.01 0.11 -0.09 -0.04 1.46 1.45 2jpeA2 LYS 36 HD2 0.00 0.06 -0.03 -0.04 1.69 1.68 2jpeA2 LYS 36 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 2jpeA2 LYS 36 HE2 0.00 -0.06 -0.05 -0.04 2.99 2.85 2jpeA2 LYS 36 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 2jpeA2 LEU 37 H 0.01 0.19 0.11 -0.55 8.37 8.14 2jpeA2 LEU 37 HA 0.02 0.11 0.67 -0.75 4.35 4.40 2jpeA2 LEU 37 HB2 0.02 -0.02 0.11 -0.04 1.64 1.71 2jpeA2 LEU 37 HB3 0.01 0.01 0.12 -0.04 1.64 1.74 2jpeA2 LEU 37 HG 0.03 -0.02 -0.02 -0.04 1.64 1.59 2jpeA2 LEU 37 HD13 0.01 0.02 -0.34 -0.04 0.93 0.57 2jpeA2 LEU 37 HD23 0.02 -0.03 0.05 -0.04 0.89 0.89 2jpeA2 ILE 38 H 0.02 0.49 0.31 -0.55 8.25 8.52 2jpeA2 ILE 38 HA 0.00 0.12 0.59 -0.75 4.18 4.14 2jpeA2 ILE 38 HB 0.02 -0.16 0.02 -0.04 1.89 1.73 2jpeA2 ILE 38 HG12 0.02 -0.10 0.06 -0.04 1.49 1.44 2jpeA2 ILE 38 HG13 0.03 -0.01 -0.11 -0.04 1.21 1.09 2jpeA2 ILE 38 HG23 0.00 0.01 -0.07 -0.04 0.93 0.83 2jpeA2 ILE 38 HD13 0.01 0.03 -0.02 -0.04 0.88 0.86 2jpeA2 GLU 39 H -0.02 0.03 0.17 -0.55 8.60 8.24 2jpeA2 GLU 39 HA -0.03 0.29 0.84 -0.75 4.29 4.64 2jpeA2 GLU 39 HB2 -0.07 0.03 0.15 -0.04 2.09 2.16 2jpeA2 GLU 39 HB3 -0.05 0.02 -0.14 -0.04 1.99 1.78 2jpeA2 GLU 39 HG2 -0.09 -0.15 -0.13 -0.04 2.34 1.92 2jpeA2 GLU 39 HG3 -0.13 0.07 -0.31 -0.04 2.34 1.93 2jpeA2 LYS 40 H -0.06 0.28 0.19 -0.55 8.42 8.27 2jpeA2 LYS 40 HA -0.00 0.11 0.87 -0.75 4.32 4.54 2jpeA2 LYS 40 HB2 0.02 -0.03 -0.14 -0.04 1.87 1.68 2jpeA2 LYS 40 HB3 0.03 0.00 -0.05 -0.04 1.79 1.73 2jpeA2 LYS 40 HG2 0.24 0.20 0.19 -0.04 1.46 2.04 2jpeA2 LYS 40 HG3 0.11 -0.01 0.19 -0.04 1.46 1.71 2jpeA2 LYS 40 HD2 0.10 -0.02 -0.04 -0.04 1.69 1.68 2jpeA2 LYS 40 HD3 0.32 0.01 -0.02 -0.04 1.68 1.95 2jpeA2 LYS 40 HE2 0.06 -0.00 -0.07 -0.04 2.99 2.94 2jpeA2 LYS 40 HE3 0.03 -0.04 -0.06 -0.04 2.99 2.87 2jpeA2 LEU 41 H 0.06 0.58 -0.03 -0.55 8.37 8.43 2jpeA2 LEU 41 HA -0.08 0.20 0.71 -0.75 4.35 4.43 2jpeA2 LEU 41 HB2 0.22 -0.09 -0.15 -0.04 1.64 1.58 2jpeA2 LEU 41 HB3 -0.20 0.05 0.07 -0.04 1.64 1.51 2jpeA2 LEU 41 HG -0.16 -0.17 -0.87 -0.04 1.64 0.40 2jpeA2 LEU 41 HD13 -0.15 -0.01 -0.19 -0.04 0.93 0.54 2jpeA2 LEU 41 HD23 -0.60 0.02 -0.04 -0.04 0.89 0.23 2jpeA2 ILE 42 H 0.18 0.23 0.17 -0.55 8.25 8.28 2jpeA2 ILE 42 HA 0.19 0.19 1.08 -0.75 4.18 4.89 2jpeA2 ILE 42 HB 0.13 0.03 0.08 -0.04 1.89 2.09 2jpeA2 ILE 42 HG12 0.05 0.06 -0.03 -0.04 1.49 1.53 2jpeA2 ILE 42 HG13 0.09 0.12 0.03 -0.04 1.21 1.40 2jpeA2 ILE 42 HG23 0.11 0.02 -0.10 -0.04 0.93 0.92 2jpeA2 ILE 42 HD13 0.05 0.04 -0.36 -0.04 0.88 0.57 2jpeA2 ILE 43 H 0.16 0.26 0.01 -0.55 8.25 8.13 2jpeA2 ILE 43 HA 0.29 0.14 0.66 -0.75 4.18 4.52 2jpeA2 ILE 43 HB 0.16 0.06 0.03 -0.04 1.89 2.10 2jpeA2 ILE 43 HG12 0.14 0.01 -0.38 -0.04 1.49 1.22 2jpeA2 ILE 43 HG13 0.14 -0.07 -0.31 -0.04 1.21 0.94 2jpeA2 ILE 43 HG23 0.25 -0.02 -0.26 -0.04 0.93 0.87 2jpeA2 ILE 43 HD13 0.15 0.06 -0.19 -0.04 0.88 0.85 2jpeA2 ASP 44 H 0.07 0.06 -0.02 -0.55 8.40 7.97 2jpeA2 ASP 44 HA -0.14 0.31 0.80 -0.75 4.63 4.85 2jpeA2 ASP 44 HB2 -0.04 0.24 0.15 -0.04 2.71 3.02 2jpeA2 ASP 44 HB3 0.01 -0.18 0.20 -0.04 2.70 2.68 2jpeA2 GLU 45 H -0.10 -0.01 -0.46 -0.55 8.60 7.49 2jpeA2 GLU 45 HA -0.06 0.27 0.89 -0.75 4.29 4.63 2jpeA2 GLU 45 HB2 -0.05 -0.02 -0.08 -0.04 2.09 1.90 2jpeA2 GLU 45 HB3 -0.02 0.05 0.01 -0.04 1.99 1.99 2jpeA2 GLU 45 HG2 0.03 -0.02 -0.80 -0.04 2.34 1.51 2jpeA2 GLU 45 HG3 0.13 -0.07 -0.28 -0.04 2.34 2.07 2jpeA2 LYS 46 H -0.31 -0.07 -0.00 -0.55 8.42 7.48 2jpeA2 LYS 46 HA -0.22 0.32 0.92 -0.75 4.32 4.58 2jpeA2 LYS 46 HB2 -0.52 -0.15 0.20 -0.04 1.87 1.35 2jpeA2 LYS 46 HB3 -0.41 0.10 0.01 -0.04 1.79 1.44 2jpeA2 LYS 46 HG2 -1.71 0.09 -0.06 -0.04 1.46 -0.27 2jpeA2 LYS 46 HG3 -0.96 -0.10 -0.04 -0.04 1.46 0.32 2jpeA2 LYS 46 HD2 -0.55 -0.09 -0.54 -0.04 1.69 0.46 2jpeA2 LYS 46 HD3 -1.58 -0.03 -0.42 -0.04 1.68 -0.40 2jpeA2 LYS 46 HE2 -0.39 -0.07 -0.10 -0.04 2.99 2.38 2jpeA2 LYS 46 HE3 -0.28 0.10 -0.16 -0.04 2.99 2.61 2jpeA2 LYS 47 H -0.20 0.13 0.20 -0.55 8.42 8.01 2jpeA2 LYS 47 HA 0.00 0.22 0.92 -0.75 4.32 4.71 2jpeA2 LYS 47 HB2 0.07 -0.09 -0.04 -0.04 1.87 1.76 2jpeA2 LYS 47 HB3 -0.02 0.14 0.06 -0.04 1.79 1.93 2jpeA2 LYS 47 HG2 0.05 -0.13 -0.27 -0.04 1.46 1.07 2jpeA2 LYS 47 HG3 -0.01 0.03 -0.18 -0.04 1.46 1.27 2jpeA2 LYS 47 HD2 0.06 -0.13 0.06 -0.04 1.69 1.64 2jpeA2 LYS 47 HD3 0.23 -0.02 -0.08 -0.04 1.68 1.76 2jpeA2 LYS 47 HE2 -0.01 0.20 0.02 -0.04 2.99 3.16 2jpeA2 LYS 47 HE3 -0.00 -0.05 0.03 -0.04 2.99 2.94 2jpeA2 TYR 48 H -0.29 0.06 0.07 -0.55 8.29 7.59 2jpeA2 TYR 48 HA 0.02 0.17 0.68 -0.75 4.56 4.68 2jpeA2 TYR 48 HB2 0.24 0.09 0.15 -0.04 3.06 3.49 2jpeA2 TYR 48 HB3 -0.01 -0.06 -0.33 -0.04 2.98 2.55 2jpeA2 TYR 48 HD2 0.06 0.11 -0.24 -0.04 7.15 7.04 2jpeA2 TYR 48 HE2 0.13 0.00 -0.08 -0.04 6.85 6.86 2jpeA2 TYR 49 H 0.14 0.35 0.18 -0.55 8.29 8.41 2jpeA2 TYR 49 HA -0.29 0.25 0.96 -0.75 4.56 4.72 2jpeA2 TYR 49 HB2 -0.17 -0.03 0.04 -0.04 3.06 2.86 2jpeA2 TYR 49 HB3 -0.48 0.05 0.18 -0.04 2.98 2.69 2jpeA2 TYR 49 HD2 -0.30 -0.00 0.07 -0.04 7.15 6.88 2jpeA2 TYR 49 HE2 -0.12 0.08 0.01 -0.04 6.85 6.78 2jpeA2 LEU 50 H -0.20 0.10 0.29 -0.55 8.37 8.01 2jpeA2 LEU 50 HA -0.01 0.27 1.10 -0.75 4.35 4.96 2jpeA2 LEU 50 HB2 -0.01 -0.35 0.23 -0.04 1.64 1.47 2jpeA2 LEU 50 HB3 0.06 0.03 0.19 -0.04 1.64 1.88 2jpeA2 LEU 50 HG 0.11 0.14 -0.24 -0.04 1.64 1.61 2jpeA2 LEU 50 HD13 0.22 0.03 -0.06 -0.04 0.93 1.07 2jpeA2 LEU 50 HD23 0.17 -0.01 -0.20 -0.04 0.89 0.82 2jpeA2 PHE 51 H 0.18 0.53 0.20 -0.55 8.34 8.70 2jpeA2 PHE 51 HA 0.08 -0.03 0.41 -0.75 4.62 4.32 2jpeA2 PHE 51 HB2 0.25 0.00 -0.47 -0.04 3.15 2.88 2jpeA2 PHE 51 HB3 0.25 -0.05 -0.12 -0.04 3.06 3.10 2jpeA2 PHE 51 HD2 -0.01 -0.10 -0.30 -0.04 7.28 6.83 2jpeA2 PHE 51 HE2 -0.13 -0.00 -0.12 -0.04 7.38 7.08 2jpeA2 PHE 51 HZ 0.07 -0.01 -0.11 -0.04 7.32 7.22 2jpeA2 GLY 52 H 0.15 0.14 -0.16 -0.55 8.43 8.01 2jpeA2 GLY 52 HA2 0.29 -0.05 0.63 -0.51 4.01 4.37 2jpeA2 GLY 52 HA3 0.19 0.36 0.33 -0.51 4.01 4.38 2jpeA2 ARG 53 H 0.10 0.36 0.26 -0.55 8.46 8.63 2jpeA2 ARG 53 HA 0.07 -0.09 0.68 -0.75 4.34 4.26 2jpeA2 ARG 53 HB2 0.07 0.09 -0.14 -0.04 1.90 1.88 2jpeA2 ARG 53 HB3 0.08 -0.01 0.04 -0.04 1.80 1.87 2jpeA2 ARG 53 HG2 0.15 0.06 -0.95 -0.04 1.67 0.89 2jpeA2 ARG 53 HG3 0.12 -0.01 -0.94 -0.04 1.67 0.80 2jpeA2 ARG 53 HD2 0.10 0.08 -0.31 -0.04 3.22 3.05 2jpeA2 ARG 53 HD3 0.14 0.13 -0.96 -0.04 3.22 2.48 2jpeA2 ASN 54 H 0.07 0.04 0.28 -0.55 8.53 8.37 2jpeA2 ASN 54 HA 0.04 0.22 0.67 -0.75 4.76 4.94 2jpeA2 ASN 54 HB2 0.06 -0.09 0.26 -0.04 2.88 3.06 2jpeA2 ASN 54 HB3 0.05 -0.04 0.14 -0.04 2.79 2.90 2jpeA2 ASN 54 HD21 0.03 -0.24 0.07 -0.04 7.03 6.85 2jpeA2 ASN 54 HD22 0.03 0.08 0.05 -0.04 7.74 7.86 2jpeA2 PRO 55 HA 0.02 0.29 0.44 -0.51 4.44 4.68 2jpeA2 PRO 55 HB2 0.01 0.05 -0.02 -0.04 2.28 2.27 2jpeA2 PRO 55 HB3 -0.00 0.06 -0.05 -0.04 2.02 1.99 2jpeA2 PRO 55 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 2jpeA2 PRO 55 HG3 0.00 0.05 0.07 -0.04 2.03 2.10 2jpeA2 PRO 55 HD2 0.02 -0.00 0.29 -0.04 3.68 3.95 2jpeA2 PRO 55 HD3 0.02 0.47 0.49 -0.04 3.65 4.59 2jpeA2 ASP 56 H 0.03 0.04 -0.14 -0.55 8.40 7.78 2jpeA2 ASP 56 HA 0.02 0.11 0.31 -0.75 4.63 4.32 2jpeA2 ASP 56 HB2 0.02 -0.02 0.09 -0.04 2.71 2.77 2jpeA2 ASP 56 HB3 0.03 -0.08 -0.01 -0.04 2.70 2.59 2jpeA2 LEU 57 H 0.04 -0.03 -0.79 -0.55 8.37 7.05 2jpeA2 LEU 57 HA 0.06 0.22 0.88 -0.75 4.35 4.75 2jpeA2 LEU 57 HB2 0.07 -0.01 -0.04 -0.04 1.64 1.62 2jpeA2 LEU 57 HB3 0.07 0.04 0.01 -0.04 1.64 1.72 2jpeA2 LEU 57 HG 0.05 -0.14 -0.15 -0.04 1.64 1.37 2jpeA2 LEU 57 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.89 2jpeA2 LEU 57 HD23 0.04 0.05 -0.27 -0.04 0.89 0.67 2jpeA2 CYS 58 H 0.05 0.46 0.24 -0.55 8.50 8.71 2jpeA2 CYS 58 HA 0.06 0.11 0.70 -0.75 4.58 4.69 2jpeA2 CYS 58 HB2 0.03 0.16 -0.05 -0.04 2.97 3.07 2jpeA2 CYS 58 HB3 -0.01 -0.30 -0.05 -0.04 2.97 2.57 2jpeA2 ASP 59 H -0.09 -0.10 0.17 -0.55 8.40 7.84 2jpeA2 ASP 59 HA 0.01 0.30 0.72 -0.75 4.63 4.91 2jpeA2 ASP 59 HB2 0.02 -0.03 0.15 -0.04 2.71 2.81 2jpeA2 ASP 59 HB3 -0.52 -0.06 0.05 -0.04 2.70 2.12 2jpeA2 PHE 60 H -0.17 -0.10 -0.04 -0.55 8.34 7.47 2jpeA2 PHE 60 HA -0.29 0.29 0.79 -0.75 4.62 4.65 2jpeA2 PHE 60 HB2 -0.96 0.10 0.05 -0.04 3.15 2.30 2jpeA2 PHE 60 HB3 -0.56 -0.11 0.05 -0.04 3.06 2.40 2jpeA2 PHE 60 HD2 -0.69 0.02 -0.41 -0.04 7.28 6.16 2jpeA2 PHE 60 HE2 -0.35 -0.01 -0.06 -0.04 7.38 6.92 2jpeA2 PHE 60 HZ -0.28 0.05 0.07 -0.04 7.32 7.12 2jpeA2 THR 61 H -0.10 0.27 -0.00 -0.55 8.28 7.90 2jpeA2 THR 61 HA 0.04 -0.07 0.34 -0.75 4.39 3.95 2jpeA2 THR 61 HB 0.00 -0.04 -0.02 -0.04 4.32 4.22 2jpeA2 THR 61 HG23 -0.00 0.02 -0.27 -0.04 1.22 0.92 2jpeA2 ILE 62 H 0.11 0.58 0.04 -0.55 8.25 8.43 2jpeA2 ILE 62 HA 0.11 0.07 0.45 -0.75 4.18 4.06 2jpeA2 ILE 62 HB 0.12 0.09 0.13 -0.04 1.89 2.19 2jpeA2 ILE 62 HG12 0.11 -0.00 -0.10 -0.04 1.49 1.46 2jpeA2 ILE 62 HG13 0.19 -0.07 0.01 -0.04 1.21 1.30 2jpeA2 ILE 62 HG23 -0.04 -0.03 -0.03 -0.04 0.93 0.80 2jpeA2 ILE 62 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76 2jpeA2 ASP 63 H 0.08 0.05 -0.06 -0.55 8.40 7.92 2jpeA2 ASP 63 HA 0.06 0.03 0.32 -0.75 4.63 4.29 2jpeA2 ASP 63 HB2 0.02 0.00 -0.14 -0.04 2.71 2.55 2jpeA2 ASP 63 HB3 0.05 0.25 0.05 -0.04 2.70 3.01 2jpeA2 HIS 64 H 0.15 0.11 0.00 -0.55 8.41 8.12 2jpeA2 HIS 64 HA 0.03 0.28 0.68 -0.75 4.63 4.87 2jpeA2 HIS 64 HB2 0.06 0.05 -0.34 -0.04 3.26 2.99 2jpeA2 HIS 64 HB3 0.09 -0.26 0.04 -0.04 3.20 3.03 2jpeA2 HIS 64 HD2 0.07 -0.39 0.11 -0.04 6.97 6.70 2jpeA2 HIS 64 HE1 -0.00 0.05 0.05 -0.04 7.75 7.80 2jpeA2 GLN 65 H 0.11 -0.07 0.18 -0.55 8.47 8.14 2jpeA2 GLN 65 HA 0.06 0.28 0.98 -0.75 4.36 4.93 2jpeA2 GLN 65 HB2 0.01 0.07 0.06 -0.04 2.15 2.25 2jpeA2 GLN 65 HB3 -0.08 0.00 -0.06 -0.04 2.02 1.84 2jpeA2 GLN 65 HG2 0.04 -0.18 0.09 -0.04 2.40 2.32 2jpeA2 GLN 65 HG3 0.08 0.08 -0.31 -0.04 2.39 2.20 2jpeA2 GLN 65 HE21 0.02 0.02 -0.05 -0.04 6.97 6.92 2jpeA2 GLN 65 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 2jpeA2 SER 66 H 0.37 -0.12 0.18 -0.55 8.46 8.34 2jpeA2 SER 66 HA 0.18 0.23 0.60 -0.75 4.49 4.74 2jpeA2 SER 66 HB2 0.32 -0.11 0.18 -0.04 3.95 4.29 2jpeA2 SER 66 HB3 0.61 -0.04 -0.00 -0.04 3.93 4.45 2jpeA2 CYS 67 H 0.30 -0.15 -0.04 -0.55 8.50 8.06 2jpeA2 CYS 67 HA 0.43 -0.04 0.33 -0.75 4.58 4.54 2jpeA2 CYS 67 HB2 0.31 0.04 0.07 -0.04 2.97 3.35 2jpeA2 CYS 67 HB3 0.25 -0.09 0.08 -0.04 2.97 3.16 2jpeA2 SER 68 H 0.27 0.07 0.20 -0.55 8.46 8.45 2jpeA2 SER 68 HA 0.10 0.35 0.88 -0.75 4.49 5.06 2jpeA2 SER 68 HB2 0.03 0.19 0.00 -0.04 3.95 4.13 2jpeA2 SER 68 HB3 0.05 -0.01 -0.00 -0.04 3.93 3.92 2jpeA2 ARG 69 H 0.07 0.29 0.12 -0.55 8.46 8.40 2jpeA2 ARG 69 HA 0.09 -0.24 0.46 -0.75 4.34 3.89 2jpeA2 ARG 69 HB2 0.06 0.06 0.14 -0.04 1.90 2.13 2jpeA2 ARG 69 HB3 0.07 0.09 0.04 -0.04 1.80 1.96 2jpeA2 ARG 69 HG2 0.05 0.07 0.08 -0.04 1.67 1.83 2jpeA2 ARG 69 HG3 0.06 -0.09 0.13 -0.04 1.67 1.73 2jpeA2 ARG 69 HD2 0.05 -0.02 0.11 -0.04 3.22 3.32 2jpeA2 ARG 69 HD3 0.04 0.06 0.08 -0.04 3.22 3.36 2jpeA2 VAL 70 H 0.10 0.15 -0.37 -0.55 8.24 7.58 2jpeA2 VAL 70 HA 0.15 0.08 0.83 -0.75 4.13 4.44 2jpeA2 VAL 70 HB 0.11 0.07 0.14 -0.04 2.12 2.39 2jpeA2 VAL 70 HG13 0.14 0.06 0.03 -0.04 0.97 1.16 2jpeA2 VAL 70 HG23 0.09 0.00 -0.16 -0.04 0.95 0.84 2jpeA2 HIS 71 H 0.29 0.21 0.16 -0.55 8.41 8.53 2jpeA2 HIS 71 HA 0.12 -0.04 0.42 -0.75 4.63 4.39 2jpeA2 HIS 71 HB2 0.22 -0.31 0.30 -0.04 3.26 3.43 2jpeA2 HIS 71 HB3 0.38 0.24 0.19 -0.04 3.20 3.97 2jpeA2 HIS 71 HD2 -0.02 0.10 -0.53 -0.04 6.97 6.49 2jpeA2 HIS 71 HE1 0.22 -0.20 0.08 -0.04 7.75 7.81 2jpeA2 ALA 72 H 0.41 0.75 0.12 -0.55 8.40 9.13 2jpeA2 ALA 72 HA 0.14 0.03 0.64 -0.75 4.34 4.39 2jpeA2 ALA 72 HB3 0.15 -0.02 -0.10 -0.04 1.41 1.40 2jpeA2 ALA 73 H 0.05 0.45 0.25 -0.55 8.40 8.60 2jpeA2 ALA 73 HA 0.06 -0.09 0.60 -0.75 4.34 4.17 2jpeA2 ALA 73 HB3 -0.96 0.08 0.07 -0.04 1.41 0.56 2jpeA2 LEU 74 H 0.11 0.14 -0.12 -0.55 8.37 7.96 2jpeA2 LEU 74 HA 0.21 0.38 1.03 -0.75 4.35 5.22 2jpeA2 LEU 74 HB2 0.34 -0.01 -0.07 -0.04 1.64 1.86 2jpeA2 LEU 74 HB3 0.28 -0.12 0.01 -0.04 1.64 1.76 2jpeA2 LEU 74 HG 0.26 0.16 0.10 -0.04 1.64 2.13 2jpeA2 LEU 74 HD13 0.26 0.00 -0.12 -0.04 0.93 1.03 2jpeA2 LEU 74 HD23 0.25 -0.06 -0.33 -0.04 0.89 0.71 2jpeA2 VAL 75 H 0.34 0.47 0.29 -0.55 8.24 8.80 2jpeA2 VAL 75 HA 0.21 0.25 0.90 -0.75 4.13 4.74 2jpeA2 VAL 75 HB 0.39 -0.11 -0.04 -0.04 2.12 2.32 2jpeA2 VAL 75 HG13 -0.75 0.01 -0.18 -0.04 0.97 0.01 2jpeA2 VAL 75 HG23 0.27 0.05 -0.19 -0.04 0.95 1.03 2jpeA2 TYR 76 H 0.27 0.75 0.20 -0.55 8.29 8.95 2jpeA2 TYR 76 HA 0.30 0.10 0.96 -0.75 4.56 5.17 2jpeA2 TYR 76 HB2 0.10 -0.06 0.07 -0.04 3.06 3.13 2jpeA2 TYR 76 HB3 0.07 -0.06 0.24 -0.04 2.98 3.18 2jpeA2 TYR 76 HD2 0.10 -0.18 -0.20 -0.04 7.15 6.82 2jpeA2 TYR 76 HE2 0.08 -0.01 -0.15 -0.04 6.85 6.73 2jpeA2 HIS 77 H 0.35 0.32 0.11 -0.55 8.41 8.65 2jpeA2 HIS 77 HA 0.49 0.10 0.27 -0.75 4.63 4.75 2jpeA2 HIS 77 HB2 0.55 0.10 -0.09 -0.04 3.26 3.78 2jpeA2 HIS 77 HB3 0.16 -0.29 -0.05 -0.04 3.20 2.99 2jpeA2 HIS 77 HD2 0.20 -0.42 0.16 -0.04 6.97 6.86 2jpeA2 HIS 77 HE1 -1.01 0.04 -0.03 -0.04 7.75 6.71 2jpeA2 LYS 78 H 0.09 0.24 0.33 -0.55 8.42 8.52 2jpeA2 LYS 78 HA 0.04 0.26 0.99 -0.75 4.32 4.86 2jpeA2 LYS 78 HB2 -0.08 0.01 0.03 -0.04 1.87 1.78 2jpeA2 LYS 78 HB3 -0.04 -0.01 -0.16 -0.04 1.79 1.53 2jpeA2 LYS 78 HG2 -0.75 -0.15 0.22 -0.04 1.46 0.75 2jpeA2 LYS 78 HG3 -0.86 -0.02 -0.13 -0.04 1.46 0.41 2jpeA2 LYS 78 HD2 -0.15 0.12 -1.00 -0.04 1.69 0.62 2jpeA2 LYS 78 HD3 -0.25 -0.00 -0.11 -0.04 1.68 1.27 2jpeA2 LYS 78 HE2 -0.09 -0.04 -0.06 -0.04 2.99 2.76 2jpeA2 LYS 78 HE3 -0.10 -0.09 -0.08 -0.04 2.99 2.68 2jpeA2 HIS 79 H 0.13 0.09 0.23 -0.55 8.41 8.32 2jpeA2 HIS 79 HA 0.12 0.20 0.51 -0.75 4.63 4.70 2jpeA2 HIS 79 HB2 0.25 -0.02 0.04 -0.04 3.26 3.49 2jpeA2 HIS 79 HB3 0.11 0.06 0.14 -0.04 3.20 3.47 2jpeA2 HIS 79 HD2 0.23 -0.10 0.17 -0.04 6.97 7.22 2jpeA2 HIS 79 HE1 0.06 0.05 0.01 -0.04 7.75 7.83 2jpeA2 LEU 80 H 0.34 -0.23 -0.47 -0.55 8.37 7.46 2jpeA2 LEU 80 HA 0.00 0.29 0.85 -0.75 4.35 4.74 2jpeA2 LEU 80 HB2 -0.12 -0.14 -0.07 -0.04 1.64 1.26 2jpeA2 LEU 80 HB3 -0.10 0.07 -0.04 -0.04 1.64 1.53 2jpeA2 LEU 80 HG -0.86 -0.12 -0.20 -0.04 1.64 0.41 2jpeA2 LEU 80 HD13 -0.35 0.00 -0.06 -0.04 0.93 0.48 2jpeA2 LEU 80 HD23 -0.09 0.07 -0.16 -0.04 0.89 0.67 2jpeA2 LYS 81 H 0.08 -0.21 -0.53 -0.55 8.42 7.20 2jpeA2 LYS 81 HA -0.12 0.19 0.25 -0.75 4.32 3.88 2jpeA2 LYS 81 HB2 0.02 0.23 0.03 -0.04 1.87 2.12 2jpeA2 LYS 81 HB3 0.06 -0.03 0.18 -0.04 1.79 1.96 2jpeA2 LYS 81 HG2 0.07 -0.04 -0.05 -0.04 1.46 1.40 2jpeA2 LYS 81 HG3 0.06 0.10 -0.01 -0.04 1.46 1.57 2jpeA2 LYS 81 HD2 0.06 0.02 -0.18 -0.04 1.69 1.55 2jpeA2 LYS 81 HD3 0.06 -0.31 -0.95 -0.04 1.68 0.44 2jpeA2 LYS 81 HE2 0.03 0.26 -0.31 -0.04 2.99 2.93 2jpeA2 LYS 81 HE3 0.04 -0.05 -0.13 -0.04 2.99 2.82 2jpeA2 ARG 82 H -0.07 -0.14 -0.17 -0.55 8.46 7.53 2jpeA2 ARG 82 HA -0.08 0.31 0.88 -0.75 4.34 4.69 2jpeA2 ARG 82 HB2 -0.09 -0.00 0.09 -0.04 1.90 1.86 2jpeA2 ARG 82 HB3 -0.06 0.09 0.05 -0.04 1.80 1.83 2jpeA2 ARG 82 HG2 -0.04 0.32 -0.56 -0.04 1.67 1.35 2jpeA2 ARG 82 HG3 0.01 -0.29 -0.40 -0.04 1.67 0.94 2jpeA2 ARG 82 HD2 -0.09 -0.08 -0.08 -0.04 3.22 2.92 2jpeA2 ARG 82 HD3 -0.15 -0.01 -0.08 -0.04 3.22 2.94 2jpeA2 VAL 83 H -0.02 0.33 0.26 -0.55 8.24 8.26 2jpeA2 VAL 83 HA 0.30 0.20 1.10 -0.75 4.13 4.98 2jpeA2 VAL 83 HB 0.11 0.11 0.05 -0.04 2.12 2.35 2jpeA2 VAL 83 HG13 0.24 -0.01 -0.07 -0.04 0.97 1.10 2jpeA2 VAL 83 HG23 0.28 0.02 -0.27 -0.04 0.95 0.93 2jpeA2 PHE 84 H 0.42 0.23 0.28 -0.55 8.34 8.72 2jpeA2 PHE 84 HA 0.14 0.30 0.53 -0.75 4.62 4.83 2jpeA2 PHE 84 HB2 0.61 0.18 -0.02 -0.04 3.15 3.88 2jpeA2 PHE 84 HB3 0.41 -0.07 -0.19 -0.04 3.06 3.16 2jpeA2 PHE 84 HD2 0.18 -0.08 -0.51 -0.04 7.28 6.83 2jpeA2 PHE 84 HE2 -0.19 -0.00 -0.11 -0.04 7.38 7.03 2jpeA2 PHE 84 HZ -0.37 0.04 -0.04 -0.04 7.32 6.91 2jpeA2 LEU 85 H 0.22 0.39 0.11 -0.55 8.37 8.54 2jpeA2 LEU 85 HA 0.18 0.25 1.01 -0.75 4.35 5.03 2jpeA2 LEU 85 HB2 0.10 0.01 -0.18 -0.04 1.64 1.53 2jpeA2 LEU 85 HB3 0.03 0.09 0.08 -0.04 1.64 1.80 2jpeA2 LEU 85 HG -0.16 -0.05 -0.23 -0.04 1.64 1.16 2jpeA2 LEU 85 HD13 0.05 0.01 -0.30 -0.04 0.93 0.65 2jpeA2 LEU 85 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.70 2jpeA2 ILE 86 H 0.16 0.73 0.20 -0.55 8.25 8.79 2jpeA2 ILE 86 HA 0.16 0.16 0.65 -0.75 4.18 4.40 2jpeA2 ILE 86 HB 0.25 -0.04 0.09 -0.04 1.89 2.15 2jpeA2 ILE 86 HG12 0.40 -0.18 -0.23 -0.04 1.49 1.44 2jpeA2 ILE 86 HG13 0.27 0.12 -0.10 -0.04 1.21 1.46 2jpeA2 ILE 86 HG23 0.27 -0.01 -0.18 -0.04 0.93 0.97 2jpeA2 ILE 86 HD13 0.49 0.03 -0.06 -0.04 0.88 1.30 2jpeA2 ASP 87 H 0.04 0.38 0.06 -0.55 8.40 8.33 2jpeA2 ASP 87 HA -0.03 0.02 0.39 -0.75 4.63 4.26 2jpeA2 ASP 87 HB2 -0.03 0.15 0.13 -0.04 2.71 2.92 2jpeA2 ASP 87 HB3 -0.05 -0.12 0.02 -0.04 2.70 2.50 2jpeA2 LEU 88 H 0.05 0.27 0.41 -0.55 8.37 8.55 2jpeA2 LEU 88 HA -0.08 0.01 0.25 -0.75 4.35 3.78 2jpeA2 LEU 88 HB2 0.08 0.23 0.02 -0.04 1.64 1.92 2jpeA2 LEU 88 HB3 0.06 -0.01 0.02 -0.04 1.64 1.68 2jpeA2 LEU 88 HG 0.08 -0.08 0.06 -0.04 1.64 1.66 2jpeA2 LEU 88 HD13 0.20 -0.01 -0.05 -0.04 0.93 1.03 2jpeA2 LEU 88 HD23 0.29 -0.02 -0.13 -0.04 0.89 0.99 2jpeA2 ASN 89 H -0.23 0.36 0.31 -0.55 8.53 8.42 2jpeA2 ASN 89 HA -0.12 0.02 0.39 -0.75 4.76 4.30 2jpeA2 ASN 89 HB2 -0.07 0.03 0.07 -0.04 2.88 2.87 2jpeA2 ASN 89 HB3 -0.07 -0.01 0.13 -0.04 2.79 2.80 2jpeA2 ASN 89 HD21 -0.19 -0.05 0.04 -0.04 7.03 6.79 2jpeA2 ASN 89 HD22 -0.06 -0.00 0.09 -0.04 7.74 7.72 2jpeA2 SER 90 H -0.11 -0.01 -0.58 -0.55 8.46 7.21 2jpeA2 SER 90 HA -0.30 0.14 0.34 -0.75 4.49 3.91 2jpeA2 SER 90 HB2 -0.35 0.15 -0.03 -0.04 3.95 3.68 2jpeA2 SER 90 HB3 -0.11 -0.03 -0.05 -0.04 3.93 3.70 2jpeA2 THR 91 H -0.29 0.03 0.17 -0.55 8.28 7.65 2jpeA2 THR 91 HA -0.20 0.14 0.37 -0.75 4.39 3.94 2jpeA2 THR 91 HB -0.19 0.09 0.13 -0.04 4.32 4.31 2jpeA2 THR 91 HG23 -0.05 -0.12 0.00 -0.04 1.22 1.01 2jpeA2 HIS 92 H -0.05 -0.24 -0.28 -0.55 8.41 7.29 2jpeA2 HIS 92 HA 0.00 0.27 0.96 -0.75 4.63 5.11 2jpeA2 HIS 92 HB2 0.04 -0.01 0.05 -0.04 3.26 3.30 2jpeA2 HIS 92 HB3 0.02 0.08 0.01 -0.04 3.20 3.27 2jpeA2 HIS 92 HD2 0.07 -0.28 0.01 -0.04 6.97 6.71 2jpeA2 HIS 92 HE1 0.04 0.03 -0.06 -0.04 7.75 7.71 2jpeA2 GLY 93 H 0.13 -0.16 0.08 -0.55 8.43 7.94 2jpeA2 GLY 93 HA2 0.01 0.01 0.27 -0.51 4.01 3.80 2jpeA2 GLY 93 HA3 0.11 0.30 0.69 -0.51 4.01 4.60 2jpeA2 THR 94 H -0.01 0.26 0.19 -0.55 8.28 8.17 2jpeA2 THR 94 HA -0.01 0.18 0.97 -0.75 4.39 4.78 2jpeA2 THR 94 HB -0.16 0.06 -0.03 -0.04 4.32 4.14 2jpeA2 THR 94 HG23 -0.77 0.01 -0.10 -0.04 1.22 0.32 2jpeA2 PHE 95 H 0.09 0.22 0.14 -0.55 8.34 8.23 2jpeA2 PHE 95 HA -0.05 0.12 1.03 -0.75 4.62 4.97 2jpeA2 PHE 95 HB2 -0.04 0.30 0.14 -0.04 3.15 3.50 2jpeA2 PHE 95 HB3 -0.02 -0.18 0.02 -0.04 3.06 2.83 2jpeA2 PHE 95 HD2 -0.03 -0.15 -0.61 -0.04 7.28 6.45 2jpeA2 PHE 95 HE2 -0.02 -0.01 -0.23 -0.04 7.38 7.08 2jpeA2 PHE 95 HZ -0.02 -0.02 -0.12 -0.04 7.32 7.12 2jpeA2 LEU 96 H 0.03 0.42 0.12 -0.55 8.37 8.39 2jpeA2 LEU 96 HA 0.05 0.20 1.04 -0.75 4.35 4.88 2jpeA2 LEU 96 HB2 -0.03 0.03 -0.03 -0.04 1.64 1.58 2jpeA2 LEU 96 HB3 -0.00 -0.10 0.15 -0.04 1.64 1.65 2jpeA2 LEU 96 HG 0.05 -0.05 0.24 -0.04 1.64 1.84 2jpeA2 LEU 96 HD13 0.02 0.03 0.05 -0.04 0.93 0.98 2jpeA2 LEU 96 HD23 -0.05 0.03 0.03 -0.04 0.89 0.87 2jpeA2 GLY 97 H 0.14 0.02 -0.39 -0.55 8.43 7.65 2jpeA2 GLY 97 HA2 0.07 0.02 0.14 -0.51 4.01 3.73 2jpeA2 GLY 97 HA3 0.09 0.19 0.62 -0.51 4.01 4.40 2jpeA2 HIS 98 H 0.34 0.25 -0.36 -0.55 8.41 8.10 2jpeA2 HIS 98 HA 0.11 0.22 0.76 -0.75 4.63 4.97 2jpeA2 HIS 98 HB2 0.04 -0.00 0.13 -0.04 3.26 3.39 2jpeA2 HIS 98 HB3 0.03 0.03 -0.16 -0.04 3.20 3.07 2jpeA2 HIS 98 HD2 0.01 0.12 0.00 -0.04 6.97 7.06 2jpeA2 HIS 98 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.66 2jpeA2 ILE 99 H 0.13 -0.07 -0.08 -0.55 8.25 7.68 2jpeA2 ILE 99 HA -0.21 0.27 0.93 -0.75 4.18 4.42 2jpeA2 ILE 99 HB -0.11 -0.05 0.05 -0.04 1.89 1.74 2jpeA2 ILE 99 HG12 -0.43 0.07 -0.05 -0.04 1.49 1.04 2jpeA2 ILE 99 HG13 -0.84 -0.14 -0.60 -0.04 1.21 -0.40 2jpeA2 ILE 99 HG23 -0.19 0.04 0.08 -0.04 0.93 0.82 2jpeA2 ILE 99 HD13 0.00 0.02 -0.00 -0.04 0.88 0.86 2jpeA2 ARG 100 H -0.42 0.23 0.21 -0.55 8.46 7.93 2jpeA2 ARG 100 HA -1.34 0.26 1.25 -0.75 4.34 3.75 2jpeA2 ARG 100 HB2 -1.06 0.11 0.09 -0.04 1.90 1.00 2jpeA2 ARG 100 HB3 -1.64 -0.03 -0.08 -0.04 1.80 0.02 2jpeA2 ARG 100 HG2 -0.24 -0.00 -0.03 -0.04 1.67 1.35 2jpeA2 ARG 100 HG3 -0.32 -0.09 0.06 -0.04 1.67 1.28 2jpeA2 ARG 100 HD2 -0.13 -0.07 -0.19 -0.04 3.22 2.78 2jpeA2 ARG 100 HD3 -0.23 0.01 -0.83 -0.04 3.22 2.13 2jpeA2 LEU 101 H -0.32 0.71 0.36 -0.55 8.37 8.57 2jpeA2 LEU 101 HA -0.12 0.17 0.99 -0.75 4.35 4.63 2jpeA2 LEU 101 HB2 -0.05 0.04 0.07 -0.04 1.64 1.65 2jpeA2 LEU 101 HB3 -0.05 0.05 0.06 -0.04 1.64 1.66 2jpeA2 LEU 101 HG -0.13 0.02 -0.34 -0.04 1.64 1.16 2jpeA2 LEU 101 HD13 -0.05 0.05 -0.07 -0.04 0.93 0.82 2jpeA2 LEU 101 HD23 -0.16 0.02 -0.47 -0.04 0.89 0.24 2jpeA2 GLU 102 H -0.03 0.17 0.24 -0.55 8.60 8.43 2jpeA2 GLU 102 HA -0.02 0.23 0.70 -0.75 4.29 4.44 2jpeA2 GLU 102 HB2 0.04 -0.26 0.17 -0.04 2.09 2.00 2jpeA2 GLU 102 HB3 0.02 0.09 0.14 -0.04 1.99 2.20 2jpeA2 GLU 102 HG2 -0.04 0.05 -0.02 -0.04 2.34 2.29 2jpeA2 GLU 102 HG3 -0.02 0.02 0.12 -0.04 2.34 2.42 2jpeA2 PRO 103 HA -0.05 0.32 0.69 -0.51 4.44 4.90 2jpeA2 PRO 103 HB2 -0.06 -0.00 0.34 -0.04 2.28 2.52 2jpeA2 PRO 103 HB3 -0.05 0.06 0.15 -0.04 2.02 2.14 2jpeA2 PRO 103 HG2 0.03 0.02 0.12 -0.04 2.03 2.16 2jpeA2 PRO 103 HG3 -0.00 0.12 0.12 -0.04 2.03 2.23 2jpeA2 PRO 103 HD2 0.03 0.06 0.18 -0.04 3.68 3.90 2jpeA2 PRO 103 HD3 -0.00 0.19 0.29 -0.04 3.65 4.08 2jpeA2 HIS 104 H 0.06 0.58 -0.44 -0.55 8.41 8.07 2jpeA2 HIS 104 HA 0.08 0.01 0.24 -0.75 4.63 4.20 2jpeA2 HIS 104 HB2 0.03 -0.06 -0.45 -0.04 3.26 2.73 2jpeA2 HIS 104 HB3 0.04 -0.03 -0.09 -0.04 3.20 3.07 2jpeA2 HIS 104 HD2 0.02 -0.04 0.08 -0.04 6.97 6.98 2jpeA2 HIS 104 HE1 0.03 -0.04 -0.00 -0.04 7.75 7.69 2jpeA2 LYS 105 H 0.11 0.01 -0.05 -0.55 8.42 7.94 2jpeA2 LYS 105 HA 0.11 0.16 0.61 -0.75 4.32 4.44 2jpeA2 LYS 105 HB2 0.03 -0.14 0.20 -0.04 1.87 1.93 2jpeA2 LYS 105 HB3 0.04 0.11 0.10 -0.04 1.79 2.00 2jpeA2 LYS 105 HG2 0.06 0.02 -0.05 -0.04 1.46 1.45 2jpeA2 LYS 105 HG3 0.05 -0.05 0.05 -0.04 1.46 1.47 2jpeA2 LYS 105 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 2jpeA2 LYS 105 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2jpeA2 LYS 105 HE2 0.00 -0.06 0.06 -0.04 2.99 2.95 2jpeA2 LYS 105 HE3 0.00 0.05 0.04 -0.04 2.99 3.04 2jpeA2 PRO 106 HA 0.23 0.15 0.41 -0.51 4.44 4.72 2jpeA2 PRO 106 HB2 0.35 -0.04 -0.14 -0.04 2.28 2.42 2jpeA2 PRO 106 HB3 0.44 0.02 -0.07 -0.04 2.02 2.38 2jpeA2 PRO 106 HG2 -0.08 -0.01 0.03 -0.04 2.03 1.93 2jpeA2 PRO 106 HG3 0.40 0.06 0.05 -0.04 2.03 2.49 2jpeA2 PRO 106 HD2 0.07 0.06 0.24 -0.04 3.68 4.00 2jpeA2 PRO 106 HD3 0.17 0.30 0.34 -0.04 3.65 4.42 2jpeA2 GLN 107 H 0.27 0.10 0.07 -0.55 8.47 8.38 2jpeA2 GLN 107 HA 0.08 0.14 0.94 -0.75 4.36 4.77 2jpeA2 GLN 107 HB2 -0.02 0.04 -0.03 -0.04 2.15 2.10 2jpeA2 GLN 107 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2jpeA2 GLN 107 HG2 -0.07 -0.09 -0.10 -0.04 2.40 2.09 2jpeA2 GLN 107 HG3 -0.08 0.21 -0.14 -0.04 2.39 2.35 2jpeA2 GLN 107 HE21 -0.07 -0.04 0.04 -0.04 6.97 6.86 2jpeA2 GLN 107 HE22 -0.05 0.02 0.06 -0.04 7.69 7.67 2jpeA2 GLN 108 H -0.46 0.10 0.09 -0.55 8.47 7.66 2jpeA2 GLN 108 HA -2.23 0.19 0.56 -0.75 4.36 2.13 2jpeA2 GLN 108 HB2 -1.14 -0.01 0.11 -0.04 2.15 1.07 2jpeA2 GLN 108 HB3 -0.72 -0.04 0.13 -0.04 2.02 1.34 2jpeA2 GLN 108 HG2 -0.28 -0.03 -0.25 -0.04 2.40 1.80 2jpeA2 GLN 108 HG3 -0.32 0.00 -0.33 -0.04 2.39 1.70 2jpeA2 GLN 108 HE21 -0.11 0.02 -0.03 -0.04 6.97 6.81 2jpeA2 GLN 108 HE22 -0.18 -0.03 -0.01 -0.04 7.69 7.44 2jpeA2 ILE 109 H -0.36 0.37 0.23 -0.55 8.25 7.95 2jpeA2 ILE 109 HA -0.10 0.21 0.79 -0.75 4.18 4.32 2jpeA2 ILE 109 HB 0.01 -0.15 -0.07 -0.04 1.89 1.64 2jpeA2 ILE 109 HG12 -0.09 -0.08 -0.78 -0.04 1.49 0.50 2jpeA2 ILE 109 HG13 0.06 -0.12 -0.40 -0.04 1.21 0.72 2jpeA2 ILE 109 HG23 0.03 0.03 -0.12 -0.04 0.93 0.83 2jpeA2 ILE 109 HD13 -0.02 0.05 -0.02 -0.04 0.88 0.85 2jpeA2 PRO 110 HA -0.04 0.07 0.55 -0.51 4.44 4.51 2jpeA2 PRO 110 HB2 -0.02 0.17 0.04 -0.04 2.28 2.43 2jpeA2 PRO 110 HB3 -0.04 -0.00 0.09 -0.04 2.02 2.02 2jpeA2 PRO 110 HG2 -0.02 0.07 0.03 -0.04 2.03 2.06 2jpeA2 PRO 110 HG3 -0.04 0.03 0.03 -0.04 2.03 2.00 2jpeA2 PRO 110 HD2 -0.03 0.08 0.17 -0.04 3.68 3.86 2jpeA2 PRO 110 HD3 -0.09 0.16 -0.01 -0.04 3.65 3.66 2jpeA2 ILE 111 H -0.00 0.07 0.15 -0.55 8.25 7.93 2jpeA2 ILE 111 HA 0.01 0.24 0.49 -0.75 4.18 4.17 2jpeA2 ILE 111 HB 0.02 -0.02 0.06 -0.04 1.89 1.91 2jpeA2 ILE 111 HG12 0.02 -0.07 0.10 -0.04 1.49 1.50 2jpeA2 ILE 111 HG13 0.04 0.04 0.01 -0.04 1.21 1.26 2jpeA2 ILE 111 HG23 0.03 0.01 -0.08 -0.04 0.93 0.85 2jpeA2 ILE 111 HD13 0.06 0.03 -0.12 -0.04 0.88 0.80 2jpeA2 ASP 112 H -0.00 0.34 0.35 -0.55 8.40 8.55 2jpeA2 ASP 112 HA 0.00 -0.03 0.23 -0.75 4.63 4.08 2jpeA2 ASP 112 HB2 0.00 0.16 -0.22 -0.04 2.71 2.62 2jpeA2 ASP 112 HB3 0.00 -0.02 0.18 -0.04 2.70 2.82 2jpeA2 SER 113 H 0.00 0.22 -0.66 -0.55 8.46 7.48 2jpeA2 SER 113 HA -0.00 0.11 0.38 -0.75 4.49 4.22 2jpeA2 SER 113 HB2 -0.01 -0.06 -0.08 -0.04 3.95 3.77 2jpeA2 SER 113 HB3 0.01 0.09 0.01 -0.04 3.93 3.99 2jpeA2 THR 114 H 0.03 0.25 0.08 -0.55 8.28 8.09 2jpeA2 THR 114 HA 0.05 0.31 0.56 -0.75 4.39 4.56 2jpeA2 THR 114 HB 0.02 -0.06 -0.08 -0.04 4.32 4.16 2jpeA2 THR 114 HG23 0.02 0.03 -0.19 -0.04 1.22 1.04 2jpeA2 VAL 115 H 0.08 0.58 0.02 -0.55 8.24 8.37 2jpeA2 VAL 115 HA 0.07 0.03 0.91 -0.75 4.13 4.39 2jpeA2 VAL 115 HB 0.07 0.14 0.15 -0.04 2.12 2.44 2jpeA2 VAL 115 HG13 0.12 -0.01 -0.20 -0.04 0.97 0.84 2jpeA2 VAL 115 HG23 0.19 -0.07 -0.22 -0.04 0.95 0.81 2jpeA2 SER 116 H 0.08 0.29 0.07 -0.55 8.46 8.35 2jpeA2 SER 116 HA -0.16 0.16 0.85 -0.75 4.49 4.59 2jpeA2 SER 116 HB2 -0.12 0.24 0.05 -0.04 3.95 4.08 2jpeA2 SER 116 HB3 -0.05 -0.04 -0.11 -0.04 3.93 3.69 2jpeA2 PHE 117 H -0.04 0.05 0.02 -0.55 8.34 7.82 2jpeA2 PHE 117 HA -0.04 -0.02 0.56 -0.75 4.62 4.37 2jpeA2 PHE 117 HB2 -0.45 0.06 0.05 -0.04 3.15 2.77 2jpeA2 PHE 117 HB3 -0.52 -0.17 -0.03 -0.04 3.06 2.30 2jpeA2 PHE 117 HD2 -1.17 -0.06 -0.13 -0.04 7.28 5.88 2jpeA2 PHE 117 HE2 -0.10 0.03 -0.17 -0.04 7.38 7.09 2jpeA2 PHE 117 HZ -0.35 0.00 -0.22 -0.04 7.32 6.70 2jpeA2 GLY 118 H 0.38 0.03 0.18 -0.55 8.43 8.47 2jpeA2 GLY 118 HA2 -0.00 0.16 0.32 -0.51 4.01 3.98 2jpeA2 GLY 118 HA3 0.27 -0.29 0.40 -0.51 4.01 3.88 2jpeA2 ALA 119 H 0.46 -0.07 -0.04 -0.55 8.40 8.20 2jpeA2 ALA 119 HA -0.12 0.11 0.31 -0.75 4.34 3.88 2jpeA2 ALA 119 HB3 0.24 -0.07 0.04 -0.04 1.41 1.59 2jpeA2 SER 120 H -0.28 -0.09 -0.07 -0.55 8.46 7.48 2jpeA2 SER 120 HA -0.92 0.05 0.45 -0.75 4.49 3.32 2jpeA2 SER 120 HB2 -0.30 -0.09 0.08 -0.04 3.95 3.59 2jpeA2 SER 120 HB3 -0.27 -0.08 0.01 -0.04 3.93 3.55 2jpeA2 THR 121 H -0.15 0.08 0.22 -0.55 8.28 7.87 2jpeA2 THR 121 HA -0.15 0.33 0.68 -0.75 4.39 4.49 2jpeA2 THR 121 HB -0.09 0.03 0.19 -0.04 4.32 4.40 2jpeA2 THR 121 HG23 -0.07 0.04 0.10 -0.04 1.22 1.25 2jpeA2 ARG 122 H -0.19 -0.16 -0.50 -0.55 8.46 7.05 2jpeA2 ARG 122 HA -0.05 0.12 0.34 -0.75 4.34 3.99 2jpeA2 ARG 122 HB2 -0.46 -0.05 0.01 -0.04 1.90 1.35 2jpeA2 ARG 122 HB3 0.06 -0.19 0.14 -0.04 1.80 1.77 2jpeA2 ARG 122 HG2 -0.04 -0.07 0.04 -0.04 1.67 1.55 2jpeA2 ARG 122 HG3 0.17 0.01 0.01 -0.04 1.67 1.82 2jpeA2 ARG 122 HD2 0.04 0.03 -0.19 -0.04 3.22 3.06 2jpeA2 ARG 122 HD3 0.01 0.04 0.00 -0.04 3.22 3.22 2jpeA2 ALA 123 H 0.03 0.16 0.23 -0.55 8.40 8.27 2jpeA2 ALA 123 HA -0.05 0.38 0.79 -0.75 4.34 4.71 2jpeA2 ALA 123 HB3 0.00 -0.01 0.00 -0.04 1.41 1.37 2jpeA2 TYR 124 H -0.10 0.21 0.05 -0.55 8.29 7.89 2jpeA2 TYR 124 HA -0.03 0.01 0.53 -0.75 4.56 4.32 2jpeA2 TYR 124 HB2 -0.03 -0.02 0.13 -0.04 3.06 3.11 2jpeA2 TYR 124 HB3 -0.07 0.01 0.00 -0.04 2.98 2.89 2jpeA2 TYR 124 HD2 -0.29 -0.09 0.02 -0.04 7.15 6.75 2jpeA2 TYR 124 HE2 -0.87 -0.03 -0.05 -0.04 6.85 5.86 2jpeA2 THR 125 H 0.07 0.05 -0.08 -0.55 8.28 7.77 2jpeA2 THR 125 HA 0.05 0.35 0.83 -0.75 4.39 4.86 2jpeA2 THR 125 HB 0.03 -0.17 0.03 -0.04 4.32 4.16 2jpeA2 THR 125 HG23 0.00 0.02 -0.25 -0.04 1.22 0.95 2jpeA2 LEU 126 H 0.03 0.22 -0.16 -0.55 8.37 7.91 2jpeA2 LEU 126 HA -0.02 -0.04 0.54 -0.75 4.35 4.08 2jpeA2 LEU 126 HB2 0.06 -0.08 -0.06 -0.04 1.64 1.51 2jpeA2 LEU 126 HB3 0.03 0.10 0.04 -0.04 1.64 1.76 2jpeA2 LEU 126 HG 0.08 -0.08 -0.12 -0.04 1.64 1.48 2jpeA2 LEU 126 HD13 0.04 0.08 -0.25 -0.04 0.93 0.76 2jpeA2 LEU 126 HD23 0.04 -0.00 -0.07 -0.04 0.89 0.82 2jpeA2 ARG 127 H -0.20 0.30 0.30 -0.55 8.46 8.30 2jpeA2 ARG 127 HA -0.05 -0.01 0.83 -0.75 4.34 4.35 2jpeA2 ARG 127 HB2 -0.31 0.09 0.05 -0.04 1.90 1.68 2jpeA2 ARG 127 HB3 -0.45 -0.01 0.00 -0.04 1.80 1.30 2jpeA2 ARG 127 HG2 0.07 0.02 -0.01 -0.04 1.67 1.71 2jpeA2 ARG 127 HG3 0.03 -0.05 0.10 -0.04 1.67 1.71 2jpeA2 ARG 127 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 2jpeA2 ARG 127 HD3 -0.02 -0.03 -0.22 -0.04 3.22 2.90 2jpeA2 GLU 128 H 0.06 0.19 0.05 -0.55 8.60 8.36 2jpeA2 GLU 128 HA 0.13 -0.01 0.76 -0.75 4.29 4.41 2jpeA2 GLU 128 HB2 0.08 0.06 -0.01 -0.04 2.09 2.18 2jpeA2 GLU 128 HB3 0.06 -0.11 0.00 -0.04 1.99 1.90 2jpeA2 GLU 128 HG2 0.08 0.00 -0.36 -0.04 2.34 2.02 2jpeA2 GLU 128 HG3 0.10 0.22 -0.04 -0.04 2.34 2.58 2jpeA2 LYS 129 H 0.29 0.01 -0.11 -0.55 8.42 8.05 2jpeA2 LYS 129 HA 0.09 -0.02 0.32 -0.75 4.32 3.95 2jpeA2 LYS 129 HB2 0.06 -0.06 0.09 -0.04 1.87 1.92 2jpeA2 LYS 129 HB3 0.00 0.07 0.03 -0.04 1.79 1.85 2jpeA2 LYS 129 HG2 -0.25 -0.01 -0.10 -0.04 1.46 1.06 2jpeA2 LYS 129 HG3 0.12 -0.10 -0.39 -0.04 1.46 1.05 2jpeA2 LYS 129 HD2 -0.02 -0.01 -0.10 -0.04 1.69 1.51 2jpeA2 LYS 129 HD3 -0.09 0.04 -0.05 -0.04 1.68 1.54 2jpeA2 LYS 129 HE2 -0.42 -0.02 -0.09 -0.04 2.99 2.42 2jpeA2 LYS 129 HE3 -0.08 0.03 -0.07 -0.04 2.99 2.83 2jpeA2 PRO 130 HA 0.04 0.09 0.53 -0.51 4.44 4.60 2jpeA2 PRO 130 HB2 0.03 -0.08 0.23 -0.04 2.28 2.42 2jpeA2 PRO 130 HB3 0.04 0.00 0.20 -0.04 2.02 2.22 2jpeA2 PRO 130 HG2 0.04 0.04 0.06 -0.04 2.03 2.13 2jpeA2 PRO 130 HG3 0.06 -0.03 0.10 -0.04 2.03 2.12 2jpeA2 PRO 130 HD2 0.05 0.02 0.12 -0.04 3.68 3.83 2jpeA2 PRO 130 HD3 0.12 0.05 0.01 -0.04 3.65 3.78 2jpeA2 GLN 131 H 0.02 0.05 0.16 -0.55 8.47 8.15 2jpeA2 GLN 131 HA 0.02 0.11 0.45 -0.75 4.36 4.18 2jpeA2 GLN 131 HB2 0.01 -0.05 0.10 -0.04 2.15 2.17 2jpeA2 GLN 131 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 2jpeA2 GLN 131 HG2 0.02 -0.02 0.08 -0.04 2.40 2.43 2jpeA2 GLN 131 HG3 0.01 0.01 -0.28 -0.04 2.39 2.08 2jpeA2 GLN 131 HE21 0.02 -0.00 0.05 -0.04 6.97 6.99 2jpeA2 GLN 131 HE22 0.01 0.00 0.01 -0.04 7.69 7.68 2jpeA2 THR 132 H 0.01 0.10 0.08 -0.55 8.28 7.91 2jpeA2 THR 132 HA 0.00 0.26 0.71 -0.75 4.39 4.61 2jpeA2 THR 132 HB -0.00 0.11 -0.11 -0.04 4.32 4.29 2jpeA2 THR 132 HG23 0.00 0.00 0.06 -0.04 1.22 1.24