============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 5 0.900 -41.634 2.904 7.536 -99.200 -91.000 HIS 6 0.900 -34.347 -1.496 5.462 -99.200 -91.000 HIS 7 0.900 -32.624 3.443 11.017 -99.200 -91.000 HIS 8 0.900 -27.264 4.584 5.020 -99.200 -91.000 HIS 9 0.900 -32.989 7.788 1.869 -99.200 -91.000 HIS 10 0.900 -31.227 3.641 -5.449 -99.200 -91.000 HIS 20 0.900 -8.070 13.368 1.228 -99.200 -91.000 TYR 28 0.840 -4.705 -1.826 -3.117 -99.200 -91.000 TYR 39 0.840 -11.707 -6.911 -2.975 -99.200 -91.000 HIS 77 0.900 3.850 -7.677 -16.367 -99.200 -91.000 TYR 79 0.840 5.258 -1.835 -10.463 -99.200 -91.000 TYR 93 0.840 5.801 -9.885 2.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1je3A7 MET 1 HA 0.05 -0.11 0.26 -0.75 4.52 3.97 1je3A7 MET 1 HB2 0.00 0.06 0.17 -0.04 2.15 2.33 1je3A7 MET 1 HB3 0.06 -0.06 0.07 -0.04 2.03 2.06 1je3A7 MET 1 HG2 -0.01 -0.05 0.10 -0.04 2.63 2.62 1je3A7 MET 1 HG3 -0.06 0.02 0.09 -0.04 2.56 2.56 1je3A7 MET 1 HE3 -0.06 0.01 0.04 -0.04 2.10 2.05 1je3A7 GLY 2 H 0.10 0.12 0.07 -0.55 8.43 8.17 1je3A7 GLY 2 HA2 0.02 0.18 0.59 -0.51 4.01 4.29 1je3A7 GLY 2 HA3 0.05 -0.01 0.37 -0.51 4.01 3.92 1je3A7 SER 3 H 0.06 0.17 -0.71 -0.55 8.46 7.44 1je3A7 SER 3 HA -0.06 0.14 0.91 -0.75 4.49 4.72 1je3A7 SER 3 HB2 0.15 0.04 -0.15 -0.04 3.95 3.96 1je3A7 SER 3 HB3 0.23 -0.01 0.03 -0.04 3.93 4.14 1je3A7 SER 4 H -0.22 0.00 0.11 -0.55 8.46 7.81 1je3A7 SER 4 HA -0.05 0.30 0.96 -0.75 4.49 4.94 1je3A7 SER 4 HB2 -0.19 0.06 -0.04 -0.04 3.95 3.74 1je3A7 SER 4 HB3 -0.33 -0.18 0.18 -0.04 3.93 3.56 1je3A7 HIS 5 H -0.15 0.09 0.14 -0.55 8.41 7.94 1je3A7 HIS 5 HA 0.06 0.30 0.84 -0.75 4.63 5.07 1je3A7 HIS 5 HB2 -0.01 -0.04 0.07 -0.04 3.26 3.25 1je3A7 HIS 5 HB3 0.05 0.03 0.16 -0.04 3.20 3.40 1je3A7 HIS 5 HD2 0.01 -0.01 -0.01 -0.04 6.97 6.92 1je3A7 HIS 5 HE1 0.01 0.03 -0.06 -0.04 7.75 7.68 1je3A7 HIS 6 H 0.07 -0.09 -0.21 -0.55 8.41 7.63 1je3A7 HIS 6 HA -0.01 0.07 0.41 -0.75 4.63 4.35 1je3A7 HIS 6 HB2 0.08 -0.03 0.01 -0.04 3.26 3.29 1je3A7 HIS 6 HB3 0.07 -0.02 0.02 -0.04 3.20 3.22 1je3A7 HIS 6 HD2 0.04 0.09 0.05 -0.04 6.97 7.10 1je3A7 HIS 6 HE1 -0.02 0.02 0.02 -0.04 7.75 7.73 1je3A7 HIS 7 H 0.05 0.12 0.15 -0.55 8.41 8.20 1je3A7 HIS 7 HA 0.05 0.17 0.48 -0.75 4.63 4.57 1je3A7 HIS 7 HB2 0.05 -0.03 0.09 -0.04 3.26 3.34 1je3A7 HIS 7 HB3 0.08 0.02 0.11 -0.04 3.20 3.36 1je3A7 HIS 7 HD2 0.02 -0.01 0.02 -0.04 6.97 6.96 1je3A7 HIS 7 HE1 0.04 0.02 -0.00 -0.04 7.75 7.76 1je3A7 HIS 8 H 0.18 0.00 -0.43 -0.55 8.41 7.62 1je3A7 HIS 8 HA -0.19 0.15 0.77 -0.75 4.63 4.61 1je3A7 HIS 8 HB2 -0.04 -0.10 -0.06 -0.04 3.26 3.02 1je3A7 HIS 8 HB3 -0.04 0.06 -0.06 -0.04 3.20 3.11 1je3A7 HIS 8 HD2 -0.05 0.03 -0.05 -0.04 6.97 6.85 1je3A7 HIS 8 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.64 1je3A7 HIS 9 H -0.63 0.14 -0.05 -0.55 8.41 7.34 1je3A7 HIS 9 HA 0.12 0.19 0.78 -0.75 4.63 4.96 1je3A7 HIS 9 HB2 0.09 -0.16 0.12 -0.04 3.26 3.27 1je3A7 HIS 9 HB3 0.08 0.08 -0.12 -0.04 3.20 3.19 1je3A7 HIS 9 HD2 0.01 -0.02 -0.68 -0.04 6.97 6.23 1je3A7 HIS 9 HE1 -0.01 0.01 -0.07 -0.04 7.75 7.64 1je3A7 HIS 10 H 0.31 0.15 0.06 -0.55 8.41 8.39 1je3A7 HIS 10 HA 0.10 0.11 0.53 -0.75 4.63 4.61 1je3A7 HIS 10 HB2 0.05 -0.04 0.19 -0.04 3.26 3.43 1je3A7 HIS 10 HB3 0.03 0.02 0.23 -0.04 3.20 3.44 1je3A7 HIS 10 HD2 0.03 0.00 -0.04 -0.04 6.97 6.91 1je3A7 HIS 10 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74 1je3A7 SER 11 H 0.04 0.32 0.22 -0.55 8.46 8.50 1je3A7 SER 11 HA 0.11 0.23 0.84 -0.75 4.49 4.91 1je3A7 SER 11 HB2 0.03 0.07 -0.09 -0.04 3.95 3.91 1je3A7 SER 11 HB3 0.02 -0.09 0.08 -0.04 3.93 3.90 1je3A7 SER 12 H 0.03 0.16 0.07 -0.55 8.46 8.17 1je3A7 SER 12 HA 0.02 0.11 0.55 -0.75 4.49 4.41 1je3A7 SER 12 HB2 0.02 -0.01 0.16 -0.04 3.95 4.08 1je3A7 SER 12 HB3 0.02 0.03 0.27 -0.04 3.93 4.21 1je3A7 GLY 13 H -0.01 0.55 -0.02 -0.55 8.43 8.41 1je3A7 GLY 13 HA2 0.01 0.24 0.87 -0.51 4.01 4.61 1je3A7 GLY 13 HA3 0.01 0.01 0.26 -0.51 4.01 3.78 1je3A7 LEU 14 H -0.00 0.09 -0.05 -0.55 8.37 7.86 1je3A7 LEU 14 HA -0.01 0.21 0.90 -0.75 4.35 4.69 1je3A7 LEU 14 HB2 -0.00 0.02 -0.00 -0.04 1.64 1.61 1je3A7 LEU 14 HB3 -0.00 0.01 0.01 -0.04 1.64 1.61 1je3A7 LEU 14 HG 0.00 -0.15 0.13 -0.04 1.64 1.58 1je3A7 LEU 14 HD13 0.00 0.01 -0.05 -0.04 0.93 0.86 1je3A7 LEU 14 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1je3A7 VAL 15 H -0.00 -0.01 0.13 -0.55 8.24 7.80 1je3A7 VAL 15 HA -0.01 0.20 0.84 -0.75 4.13 4.41 1je3A7 VAL 15 HB -0.01 0.06 0.02 -0.04 2.12 2.15 1je3A7 VAL 15 HG13 -0.00 0.00 -0.06 -0.04 0.97 0.87 1je3A7 VAL 15 HG23 -0.00 -0.00 0.05 -0.04 0.95 0.96 1je3A7 PRO 16 HA -0.01 0.10 0.32 -0.51 4.44 4.34 1je3A7 PRO 16 HB2 -0.00 -0.12 0.15 -0.04 2.28 2.27 1je3A7 PRO 16 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 1je3A7 PRO 16 HG2 -0.01 0.06 -0.11 -0.04 2.03 1.93 1je3A7 PRO 16 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 1je3A7 PRO 16 HD2 -0.01 0.08 0.14 -0.04 3.68 3.85 1je3A7 PRO 16 HD3 -0.02 0.19 0.16 -0.04 3.65 3.95 1je3A7 ARG 17 H -0.01 0.10 0.08 -0.55 8.46 8.08 1je3A7 ARG 17 HA -0.02 0.10 0.45 -0.75 4.34 4.11 1je3A7 ARG 17 HB2 -0.01 -0.03 0.20 -0.04 1.90 2.02 1je3A7 ARG 17 HB3 -0.03 -0.01 0.15 -0.04 1.80 1.87 1je3A7 ARG 17 HG2 -0.02 0.05 0.02 -0.04 1.67 1.68 1je3A7 ARG 17 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 1je3A7 ARG 17 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1je3A7 ARG 17 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 1je3A7 GLY 18 H -0.02 0.38 0.19 -0.55 8.43 8.43 1je3A7 GLY 18 HA2 -0.04 0.13 0.91 -0.51 4.01 4.50 1je3A7 GLY 18 HA3 -0.02 0.05 0.22 -0.51 4.01 3.75 1je3A7 SER 19 H -0.12 0.15 0.02 -0.55 8.46 7.96 1je3A7 SER 19 HA -0.17 0.06 0.44 -0.75 4.49 4.07 1je3A7 SER 19 HB2 -0.36 -0.03 0.19 -0.04 3.95 3.71 1je3A7 SER 19 HB3 -0.96 0.01 0.02 -0.04 3.93 2.96 1je3A7 HIS 20 H -0.26 0.06 0.08 -0.55 8.41 7.74 1je3A7 HIS 20 HA 0.00 0.23 0.88 -0.75 4.63 4.99 1je3A7 HIS 20 HB2 0.00 0.11 0.03 -0.04 3.26 3.37 1je3A7 HIS 20 HB3 0.00 -0.08 0.14 -0.04 3.20 3.22 1je3A7 HIS 20 HD2 -0.00 0.03 -0.01 -0.04 6.97 6.94 1je3A7 HIS 20 HE1 0.00 0.01 -0.06 -0.04 7.75 7.66 1je3A7 MET 21 H 0.12 0.05 0.09 -0.55 8.47 8.18 1je3A7 MET 21 HA 0.04 0.18 0.46 -0.75 4.52 4.45 1je3A7 MET 21 HB2 0.04 -0.01 0.11 -0.04 2.15 2.25 1je3A7 MET 21 HB3 0.03 -0.09 0.10 -0.04 2.03 2.03 1je3A7 MET 21 HG2 0.03 0.07 0.01 -0.04 2.63 2.70 1je3A7 MET 21 HG3 0.03 0.01 0.01 -0.04 2.56 2.57 1je3A7 MET 21 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 1je3A7 LYS 22 H 0.04 0.16 0.02 -0.55 8.42 8.08 1je3A7 LYS 22 HA 0.04 0.20 0.90 -0.75 4.32 4.71 1je3A7 LYS 22 HB2 0.04 -0.00 0.21 -0.04 1.87 2.08 1je3A7 LYS 22 HB3 0.05 0.12 0.16 -0.04 1.79 2.08 1je3A7 LYS 22 HG2 0.06 0.05 -0.01 -0.04 1.46 1.52 1je3A7 LYS 22 HG3 0.04 0.11 -0.39 -0.04 1.46 1.18 1je3A7 LYS 22 HD2 0.03 -0.07 0.02 -0.04 1.69 1.63 1je3A7 LYS 22 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 1je3A7 LYS 22 HE2 0.03 0.12 -0.12 -0.04 2.99 2.98 1je3A7 LYS 22 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1je3A7 ASN 23 H 0.03 0.15 -0.21 -0.55 8.53 7.96 1je3A7 ASN 23 HA 0.02 0.30 0.87 -0.75 4.76 5.20 1je3A7 ASN 23 HB2 0.01 0.02 0.18 -0.04 2.88 3.05 1je3A7 ASN 23 HB3 0.02 0.02 -0.00 -0.04 2.79 2.78 1je3A7 ASN 23 HD21 0.00 0.03 -0.03 -0.04 7.03 6.99 1je3A7 ASN 23 HD22 -0.00 -0.03 -0.06 -0.04 7.74 7.61 1je3A7 ILE 24 H 0.03 0.13 -0.26 -0.55 8.25 7.59 1je3A7 ILE 24 HA 0.01 0.18 0.84 -0.75 4.18 4.46 1je3A7 ILE 24 HB 0.02 0.11 -0.09 -0.04 1.89 1.89 1je3A7 ILE 24 HG12 0.02 0.01 -0.08 -0.04 1.49 1.40 1je3A7 ILE 24 HG13 0.02 -0.20 -0.33 -0.04 1.21 0.66 1je3A7 ILE 24 HG23 0.01 -0.07 0.07 -0.04 0.93 0.90 1je3A7 ILE 24 HD13 0.04 0.05 -0.03 -0.04 0.88 0.90 1je3A7 VAL 25 H 0.01 0.04 0.08 -0.55 8.24 7.81 1je3A7 VAL 25 HA 0.00 0.53 0.39 -0.75 4.13 4.30 1je3A7 VAL 25 HB -0.00 -0.02 -0.03 -0.04 2.12 2.03 1je3A7 VAL 25 HG13 -0.01 -0.02 -0.28 -0.04 0.97 0.63 1je3A7 VAL 25 HG23 0.00 -0.01 0.04 -0.04 0.95 0.94 1je3A7 PRO 26 HA 0.00 -0.04 0.24 -0.51 4.44 4.13 1je3A7 PRO 26 HB2 -0.00 0.05 -0.07 -0.04 2.28 2.22 1je3A7 PRO 26 HB3 -0.00 -0.02 -0.05 -0.04 2.02 1.91 1je3A7 PRO 26 HG2 0.01 0.05 -0.03 -0.04 2.03 2.02 1je3A7 PRO 26 HG3 0.00 0.02 -0.01 -0.04 2.03 2.00 1je3A7 PRO 26 HD2 0.01 -0.11 -0.00 -0.04 3.68 3.53 1je3A7 PRO 26 HD3 0.00 0.09 0.05 -0.04 3.65 3.76 1je3A7 ASP 27 H 0.02 0.21 0.54 -0.55 8.40 8.62 1je3A7 ASP 27 HA 0.06 0.11 0.40 -0.75 4.63 4.44 1je3A7 ASP 27 HB2 0.02 -0.20 0.38 -0.04 2.71 2.87 1je3A7 ASP 27 HB3 0.09 -0.18 0.21 -0.04 2.70 2.79 1je3A7 TYR 28 H 0.13 0.22 0.25 -0.55 8.29 8.34 1je3A7 TYR 28 HA 0.02 0.27 0.86 -0.75 4.56 4.96 1je3A7 TYR 28 HB2 0.03 0.05 -0.19 -0.04 3.06 2.91 1je3A7 TYR 28 HB3 0.03 -0.12 -0.08 -0.04 2.98 2.78 1je3A7 TYR 28 HD2 0.03 0.00 -0.07 -0.04 7.15 7.07 1je3A7 TYR 28 HE2 0.04 -0.00 0.08 -0.04 6.85 6.93 1je3A7 ARG 29 H -0.92 0.27 0.19 -0.55 8.46 7.45 1je3A7 ARG 29 HA -0.01 0.26 1.03 -0.75 4.34 4.86 1je3A7 ARG 29 HB2 -0.08 -0.04 0.02 -0.04 1.90 1.77 1je3A7 ARG 29 HB3 -0.10 0.05 -0.12 -0.04 1.80 1.59 1je3A7 ARG 29 HG2 -0.45 -0.02 0.17 -0.04 1.67 1.32 1je3A7 ARG 29 HG3 -0.16 -0.03 -0.04 -0.04 1.67 1.39 1je3A7 ARG 29 HD2 -0.10 0.00 -0.08 -0.04 3.22 3.00 1je3A7 ARG 29 HD3 -0.19 0.07 -0.06 -0.04 3.22 3.01 1je3A7 LEU 30 H 0.03 0.75 0.33 -0.55 8.37 8.94 1je3A7 LEU 30 HA 0.06 0.22 0.87 -0.75 4.35 4.74 1je3A7 LEU 30 HB2 0.15 0.03 -0.16 -0.04 1.64 1.62 1je3A7 LEU 30 HB3 0.07 -0.09 0.21 -0.04 1.64 1.80 1je3A7 LEU 30 HG 0.07 -0.15 -0.05 -0.04 1.64 1.46 1je3A7 LEU 30 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.75 1je3A7 LEU 30 HD23 0.12 0.05 0.06 -0.04 0.89 1.08 1je3A7 ASP 31 H -0.00 0.26 -0.06 -0.55 8.40 8.05 1je3A7 ASP 31 HA 0.03 0.16 1.00 -0.75 4.63 5.07 1je3A7 ASP 31 HB2 0.00 0.08 0.26 -0.04 2.71 3.01 1je3A7 ASP 31 HB3 0.00 -0.06 0.09 -0.04 2.70 2.69 1je3A7 MET 32 H 0.03 0.11 -0.32 -0.55 8.47 7.73 1je3A7 MET 32 HA 0.01 0.23 0.84 -0.75 4.52 4.84 1je3A7 MET 32 HB2 0.00 -0.04 0.10 -0.04 2.15 2.18 1je3A7 MET 32 HB3 -0.01 0.03 0.18 -0.04 2.03 2.18 1je3A7 MET 32 HG2 -0.00 0.28 -0.20 -0.04 2.63 2.66 1je3A7 MET 32 HG3 0.00 -0.06 -0.15 -0.04 2.56 2.31 1je3A7 MET 32 HE3 -0.05 -0.00 0.01 -0.04 2.10 2.01 1je3A7 VAL 33 H -0.00 0.25 0.20 -0.55 8.24 8.14 1je3A7 VAL 33 HA 0.02 -0.08 1.02 -0.75 4.13 4.33 1je3A7 VAL 33 HB -0.01 0.03 0.10 -0.04 2.12 2.20 1je3A7 VAL 33 HG13 0.00 0.01 0.18 -0.04 0.97 1.12 1je3A7 VAL 33 HG23 0.00 0.07 -0.11 -0.04 0.95 0.87 1je3A7 GLY 34 H 0.01 0.37 0.11 -0.55 8.43 8.38 1je3A7 GLY 34 HA2 -0.04 -0.06 0.41 -0.51 4.01 3.81 1je3A7 GLY 34 HA3 -0.02 0.03 0.30 -0.51 4.01 3.81 1je3A7 GLU 35 H -0.01 -0.10 -0.75 -0.55 8.60 7.19 1je3A7 GLU 35 HA -0.02 0.09 0.38 -0.75 4.29 3.99 1je3A7 GLU 35 HB2 -0.01 0.05 0.07 -0.04 2.09 2.15 1je3A7 GLU 35 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.90 1je3A7 GLU 35 HG2 -0.03 -0.06 -0.43 -0.04 2.34 1.79 1je3A7 GLU 35 HG3 -0.02 0.13 -0.28 -0.04 2.34 2.13 1je3A7 PRO 36 HA -0.03 0.01 0.38 -0.51 4.44 4.30 1je3A7 PRO 36 HB2 -0.02 0.02 0.19 -0.04 2.28 2.42 1je3A7 PRO 36 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 1je3A7 PRO 36 HG2 -0.01 0.04 0.10 -0.04 2.03 2.11 1je3A7 PRO 36 HG3 -0.02 0.04 0.10 -0.04 2.03 2.12 1je3A7 PRO 36 HD2 -0.02 0.09 0.16 -0.04 3.68 3.87 1je3A7 PRO 36 HD3 -0.02 0.10 0.21 -0.04 3.65 3.91 1je3A7 CYS 37 H -0.04 0.11 0.33 -0.55 8.50 8.36 1je3A7 CYS 37 HA -0.08 0.17 0.66 -0.75 4.58 4.57 1je3A7 CYS 37 HB2 -0.06 0.02 0.08 -0.04 2.97 2.96 1je3A7 CYS 37 HB3 -0.05 -0.04 0.17 -0.04 2.97 3.01 1je3A7 PRO 38 HA -0.09 0.08 0.35 -0.51 4.44 4.28 1je3A7 PRO 38 HB2 -1.11 -0.06 0.12 -0.04 2.28 1.19 1je3A7 PRO 38 HB3 -0.19 0.06 0.08 -0.04 2.02 1.93 1je3A7 PRO 38 HG2 -0.31 0.04 0.10 -0.04 2.03 1.81 1je3A7 PRO 38 HG3 -0.14 0.07 0.11 -0.04 2.03 2.02 1je3A7 PRO 38 HD2 -0.24 0.05 0.18 -0.04 3.68 3.63 1je3A7 PRO 38 HD3 -0.13 0.20 0.23 -0.04 3.65 3.91 1je3A7 TYR 39 H -0.63 0.09 -0.17 -0.55 8.29 7.02 1je3A7 TYR 39 HA -0.02 0.19 0.74 -0.75 4.56 4.72 1je3A7 TYR 39 HB2 -0.02 -0.00 0.15 -0.04 3.06 3.14 1je3A7 TYR 39 HB3 -0.02 0.09 -0.00 -0.04 2.98 3.01 1je3A7 TYR 39 HD2 0.03 0.04 -0.05 -0.04 7.15 7.14 1je3A7 TYR 39 HE2 0.02 0.02 0.00 -0.04 6.85 6.85 1je3A7 PRO 40 HA 0.11 0.22 0.58 -0.51 4.44 4.85 1je3A7 PRO 40 HB2 0.01 -0.07 0.18 -0.04 2.28 2.35 1je3A7 PRO 40 HB3 -0.00 0.09 0.07 -0.04 2.02 2.14 1je3A7 PRO 40 HG2 -0.01 -0.10 0.11 -0.04 2.03 1.99 1je3A7 PRO 40 HG3 -0.03 0.08 0.11 -0.04 2.03 2.15 1je3A7 PRO 40 HD2 0.01 0.08 -0.03 -0.04 3.68 3.70 1je3A7 PRO 40 HD3 -0.04 0.43 -0.54 -0.04 3.65 3.46 1je3A7 ALA 41 H 0.00 0.22 0.07 -0.55 8.40 8.15 1je3A7 ALA 41 HA 0.01 0.05 0.35 -0.75 4.34 3.99 1je3A7 ALA 41 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1je3A7 VAL 42 H -0.02 0.04 -1.11 -0.55 8.24 6.60 1je3A7 VAL 42 HA -0.05 0.05 0.27 -0.75 4.13 3.65 1je3A7 VAL 42 HB -0.05 0.09 -0.16 -0.04 2.12 1.97 1je3A7 VAL 42 HG13 -0.04 0.01 -0.03 -0.04 0.97 0.88 1je3A7 VAL 42 HG23 0.03 -0.01 -0.04 -0.04 0.95 0.89 1je3A7 ALA 43 H -0.24 0.30 -0.51 -0.55 8.40 7.41 1je3A7 ALA 43 HA -0.20 0.13 0.43 -0.75 4.34 3.94 1je3A7 ALA 43 HB3 -0.71 0.04 -0.03 -0.04 1.41 0.67 1je3A7 THR 44 H -0.06 0.06 -0.14 -0.55 8.28 7.59 1je3A7 THR 44 HA 0.11 0.03 0.28 -0.75 4.39 4.06 1je3A7 THR 44 HB 0.03 0.02 0.07 -0.04 4.32 4.40 1je3A7 THR 44 HG23 0.13 -0.02 -0.03 -0.04 1.22 1.26 1je3A7 LEU 45 H -0.03 0.36 -0.22 -0.55 8.37 7.93 1je3A7 LEU 45 HA -0.12 0.06 0.33 -0.75 4.35 3.86 1je3A7 LEU 45 HB2 -0.07 0.04 0.06 -0.04 1.64 1.63 1je3A7 LEU 45 HB3 -0.13 0.05 -0.07 -0.04 1.64 1.45 1je3A7 LEU 45 HG -0.03 -0.09 -0.07 -0.04 1.64 1.40 1je3A7 LEU 45 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.83 1je3A7 LEU 45 HD23 -0.06 0.01 -0.09 -0.04 0.89 0.70 1je3A7 GLU 46 H -0.09 0.33 -0.11 -0.55 8.60 8.19 1je3A7 GLU 46 HA -0.11 0.02 0.36 -0.75 4.29 3.80 1je3A7 GLU 46 HB2 -0.07 0.07 0.04 -0.04 2.09 2.08 1je3A7 GLU 46 HB3 -0.07 -0.04 0.11 -0.04 1.99 1.95 1je3A7 GLU 46 HG2 -0.07 -0.07 0.05 -0.04 2.34 2.21 1je3A7 GLU 46 HG3 -0.08 0.19 0.19 -0.04 2.34 2.60 1je3A7 ALA 47 H -0.04 0.19 -0.99 -0.55 8.40 7.02 1je3A7 ALA 47 HA 0.04 0.04 0.35 -0.75 4.34 4.01 1je3A7 ALA 47 HB3 0.20 0.05 -0.02 -0.04 1.41 1.60 1je3A7 MET 48 H -0.23 0.39 -0.12 -0.55 8.47 7.97 1je3A7 MET 48 HA -0.85 -0.08 0.30 -0.75 4.52 3.14 1je3A7 MET 48 HB2 -0.43 0.27 0.18 -0.04 2.15 2.14 1je3A7 MET 48 HB3 -0.30 -0.01 -0.07 -0.04 2.03 1.61 1je3A7 MET 48 HG2 -1.89 -0.11 -0.01 -0.04 2.63 0.58 1je3A7 MET 48 HG3 -0.64 -0.04 -0.01 -0.04 2.56 1.83 1je3A7 MET 48 HE3 -0.08 -0.01 -0.07 -0.04 2.10 1.90 1je3A7 PRO 49 HA -0.05 0.03 0.41 -0.51 4.44 4.32 1je3A7 PRO 49 HB2 -0.05 0.03 0.09 -0.04 2.28 2.31 1je3A7 PRO 49 HB3 -0.05 -0.03 0.07 -0.04 2.02 1.97 1je3A7 PRO 49 HG2 -0.11 -0.00 0.05 -0.04 2.03 1.93 1je3A7 PRO 49 HG3 -0.14 -0.01 0.02 -0.04 2.03 1.86 1je3A7 PRO 49 HD2 -0.13 0.27 -0.57 -0.04 3.68 3.21 1je3A7 PRO 49 HD3 -0.26 0.18 0.09 -0.04 3.65 3.62 1je3A7 GLN 50 H -0.03 0.33 -0.09 -0.55 8.47 8.13 1je3A7 GLN 50 HA 0.01 0.02 0.47 -0.75 4.36 4.10 1je3A7 GLN 50 HB2 0.01 0.06 0.12 -0.04 2.15 2.30 1je3A7 GLN 50 HB3 0.01 -0.05 0.21 -0.04 2.02 2.15 1je3A7 GLN 50 HG2 -0.01 -0.06 0.01 -0.04 2.40 2.31 1je3A7 GLN 50 HG3 -0.02 0.11 0.10 -0.04 2.39 2.54 1je3A7 GLN 50 HE21 -0.00 0.01 0.02 -0.04 6.97 6.95 1je3A7 GLN 50 HE22 -0.00 -0.05 0.02 -0.04 7.69 7.61 1je3A7 LEU 51 H 0.02 0.21 -1.30 -0.55 8.37 6.75 1je3A7 LEU 51 HA 0.15 -0.04 0.28 -0.75 4.35 3.99 1je3A7 LEU 51 HB2 0.22 -0.23 0.15 -0.04 1.64 1.75 1je3A7 LEU 51 HB3 0.11 0.39 0.19 -0.04 1.64 2.29 1je3A7 LEU 51 HG 0.05 -0.02 -0.18 -0.04 1.64 1.45 1je3A7 LEU 51 HD13 0.08 -0.07 -0.17 -0.04 0.93 0.73 1je3A7 LEU 51 HD23 0.04 0.02 0.08 -0.04 0.89 0.99 1je3A7 LYS 52 H 0.09 0.16 0.20 -0.55 8.42 8.32 1je3A7 LYS 52 HA 0.04 0.15 0.57 -0.75 4.32 4.32 1je3A7 LYS 52 HB2 0.03 0.09 0.08 -0.04 1.87 2.03 1je3A7 LYS 52 HB3 0.04 0.09 -0.27 -0.04 1.79 1.61 1je3A7 LYS 52 HG2 0.02 -0.68 -0.51 -0.04 1.46 0.25 1je3A7 LYS 52 HG3 0.02 -0.05 -0.10 -0.04 1.46 1.30 1je3A7 LYS 52 HD2 0.03 0.05 -0.14 -0.04 1.69 1.58 1je3A7 LYS 52 HD3 0.02 0.38 -0.19 -0.04 1.68 1.85 1je3A7 LYS 52 HE2 0.02 0.05 -0.24 -0.04 2.99 2.78 1je3A7 LYS 52 HE3 0.02 -0.10 -0.11 -0.04 2.99 2.76 1je3A7 LYS 53 H 0.02 0.20 0.10 -0.55 8.42 8.19 1je3A7 LYS 53 HA 0.02 0.10 0.49 -0.75 4.32 4.18 1je3A7 LYS 53 HB2 0.02 -0.00 0.14 -0.04 1.87 1.98 1je3A7 LYS 53 HB3 0.01 0.01 0.23 -0.04 1.79 2.01 1je3A7 LYS 53 HG2 0.02 0.00 0.07 -0.04 1.46 1.51 1je3A7 LYS 53 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 1je3A7 LYS 53 HD2 0.01 -0.00 0.05 -0.04 1.69 1.70 1je3A7 LYS 53 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1je3A7 LYS 53 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1je3A7 LYS 53 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 1je3A7 GLY 54 H 0.02 0.08 -1.31 -0.55 8.43 6.66 1je3A7 GLY 54 HA2 -0.00 0.16 0.47 -0.51 4.01 4.13 1je3A7 GLY 54 HA3 0.01 -0.02 0.28 -0.51 4.01 3.77 1je3A7 GLU 55 H -0.02 0.23 0.18 -0.55 8.60 8.44 1je3A7 GLU 55 HA -0.01 0.44 1.08 -0.75 4.29 5.05 1je3A7 GLU 55 HB2 0.02 0.02 0.05 -0.04 2.09 2.14 1je3A7 GLU 55 HB3 -0.10 -0.08 0.10 -0.04 1.99 1.86 1je3A7 GLU 55 HG2 -0.03 -0.10 0.20 -0.04 2.34 2.37 1je3A7 GLU 55 HG3 0.04 0.09 -0.00 -0.04 2.34 2.43 1je3A7 ILE 56 H -0.03 0.24 0.41 -0.55 8.25 8.32 1je3A7 ILE 56 HA -0.07 0.23 0.61 -0.75 4.18 4.19 1je3A7 ILE 56 HB -0.01 0.00 -0.50 -0.04 1.89 1.34 1je3A7 ILE 56 HG12 -0.03 0.11 0.25 -0.04 1.49 1.78 1je3A7 ILE 56 HG13 -0.04 0.21 0.30 -0.04 1.21 1.64 1je3A7 ILE 56 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 1je3A7 ILE 56 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 1je3A7 LEU 57 H -0.02 0.59 0.43 -0.55 8.37 8.83 1je3A7 LEU 57 HA 0.04 0.36 0.95 -0.75 4.35 4.95 1je3A7 LEU 57 HB2 0.00 -0.02 -0.13 -0.04 1.64 1.45 1je3A7 LEU 57 HB3 0.04 -0.08 -0.03 -0.04 1.64 1.52 1je3A7 LEU 57 HG 0.10 0.05 0.06 -0.04 1.64 1.81 1je3A7 LEU 57 HD13 0.14 -0.02 0.02 -0.04 0.93 1.03 1je3A7 LEU 57 HD23 0.09 -0.03 -0.13 -0.04 0.89 0.77 1je3A7 GLU 58 H 0.05 0.43 0.32 -0.55 8.60 8.85 1je3A7 GLU 58 HA 0.04 0.17 0.79 -0.75 4.29 4.54 1je3A7 GLU 58 HB2 0.01 -0.07 -0.02 -0.04 2.09 1.97 1je3A7 GLU 58 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 1je3A7 GLU 58 HG2 0.00 0.10 -0.33 -0.04 2.34 2.07 1je3A7 GLU 58 HG3 0.01 -0.02 -0.34 -0.04 2.34 1.94 1je3A7 VAL 59 H 0.10 0.35 0.20 -0.55 8.24 8.34 1je3A7 VAL 59 HA 0.08 0.10 1.01 -0.75 4.13 4.57 1je3A7 VAL 59 HB 0.33 -0.07 0.28 -0.04 2.12 2.61 1je3A7 VAL 59 HG13 0.05 0.02 -0.06 -0.04 0.97 0.94 1je3A7 VAL 59 HG23 0.08 0.01 -0.21 -0.04 0.95 0.79 1je3A7 VAL 60 H 0.06 0.33 -0.03 -0.55 8.24 8.06 1je3A7 VAL 60 HA 0.07 0.35 1.15 -0.75 4.13 4.96 1je3A7 VAL 60 HB 0.02 0.02 0.17 -0.04 2.12 2.29 1je3A7 VAL 60 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 1je3A7 VAL 60 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.77 1je3A7 SER 61 H 0.15 0.48 0.21 -0.55 8.46 8.75 1je3A7 SER 61 HA 0.05 0.62 0.83 -0.75 4.49 5.24 1je3A7 SER 61 HB2 0.07 -0.10 -0.17 -0.04 3.95 3.70 1je3A7 SER 61 HB3 0.04 -0.10 -0.70 -0.04 3.93 3.13 1je3A7 ASP 62 H 0.04 0.22 0.39 -0.55 8.40 8.50 1je3A7 ASP 62 HA 0.05 0.16 1.07 -0.75 4.63 5.15 1je3A7 ASP 62 HB2 0.02 0.03 0.14 -0.04 2.71 2.86 1je3A7 ASP 62 HB3 0.02 -0.02 0.06 -0.04 2.70 2.72 1je3A7 CYS 63 H 0.05 0.34 0.17 -0.55 8.50 8.50 1je3A7 CYS 63 HA 0.02 0.15 0.59 -0.75 4.58 4.59 1je3A7 CYS 63 HB2 0.03 0.04 0.01 -0.04 2.97 3.00 1je3A7 CYS 63 HB3 0.04 -0.11 -0.26 -0.04 2.97 2.60 1je3A7 PRO 64 HA 0.02 0.15 0.48 -0.51 4.44 4.58 1je3A7 PRO 64 HB2 0.01 0.04 0.16 -0.04 2.28 2.45 1je3A7 PRO 64 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1je3A7 PRO 64 HG2 0.01 0.04 -0.05 -0.04 2.03 1.99 1je3A7 PRO 64 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1je3A7 PRO 64 HD2 0.01 0.08 0.14 -0.04 3.68 3.87 1je3A7 PRO 64 HD3 0.01 0.13 0.13 -0.04 3.65 3.88 1je3A7 GLN 65 H 0.03 -0.03 -0.89 -0.55 8.47 7.03 1je3A7 GLN 65 HA 0.02 0.23 0.83 -0.75 4.36 4.69 1je3A7 GLN 65 HB2 0.03 0.05 -0.12 -0.04 2.15 2.06 1je3A7 GLN 65 HB3 0.02 -0.16 0.12 -0.04 2.02 1.96 1je3A7 GLN 65 HG2 0.01 0.09 -0.15 -0.04 2.40 2.31 1je3A7 GLN 65 HG3 0.01 -0.08 -0.22 -0.04 2.39 2.07 1je3A7 GLN 65 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1je3A7 GLN 65 HE22 0.00 0.01 -0.02 -0.04 7.69 7.65 1je3A7 SER 66 H 0.04 0.07 0.07 -0.55 8.46 8.10 1je3A7 SER 66 HA 0.06 0.23 0.79 -0.75 4.49 4.82 1je3A7 SER 66 HB2 0.05 -0.02 0.09 -0.04 3.95 4.03 1je3A7 SER 66 HB3 0.04 0.06 0.05 -0.04 3.93 4.03 1je3A7 ILE 67 H 0.05 0.06 0.12 -0.55 8.25 7.93 1je3A7 ILE 67 HA 0.15 0.10 0.60 -0.75 4.18 4.28 1je3A7 ILE 67 HB 0.02 0.01 0.05 -0.04 1.89 1.93 1je3A7 ILE 67 HG12 0.05 -0.08 0.04 -0.04 1.49 1.45 1je3A7 ILE 67 HG13 0.03 0.06 -0.02 -0.04 1.21 1.25 1je3A7 ILE 67 HG23 0.01 0.07 -0.08 -0.04 0.93 0.89 1je3A7 ILE 67 HD13 0.09 0.03 -0.11 -0.04 0.88 0.84 1je3A7 ASN 68 H -0.22 0.09 0.11 -0.55 8.53 7.96 1je3A7 ASN 68 HA -0.11 0.25 0.67 -0.75 4.76 4.81 1je3A7 ASN 68 HB2 -1.26 0.11 0.04 -0.04 2.88 1.72 1je3A7 ASN 68 HB3 -0.56 -0.18 0.05 -0.04 2.79 2.06 1je3A7 ASN 68 HD21 -0.02 -0.07 -0.12 -0.04 7.03 6.78 1je3A7 ASN 68 HD22 -0.21 -0.01 -0.07 -0.04 7.74 7.40 1je3A7 ASN 69 H -0.13 0.19 0.17 -0.55 8.53 8.22 1je3A7 ASN 69 HA -0.06 0.17 0.46 -0.75 4.76 4.58 1je3A7 ASN 69 HB2 -0.05 0.23 0.14 -0.04 2.88 3.16 1je3A7 ASN 69 HB3 -0.06 -0.08 0.09 -0.04 2.79 2.70 1je3A7 ASN 69 HD21 -0.03 -0.06 -0.01 -0.04 7.03 6.89 1je3A7 ASN 69 HD22 -0.02 0.05 -0.03 -0.04 7.74 7.70 1je3A7 ILE 70 H -0.16 0.07 -0.04 -0.55 8.25 7.58 1je3A7 ILE 70 HA -0.03 0.05 0.47 -0.75 4.18 3.92 1je3A7 ILE 70 HB -0.08 0.09 -0.03 -0.04 1.89 1.83 1je3A7 ILE 70 HG12 -0.13 -0.04 0.07 -0.04 1.49 1.34 1je3A7 ILE 70 HG13 -0.01 0.09 0.00 -0.04 1.21 1.24 1je3A7 ILE 70 HG23 0.04 0.00 -0.04 -0.04 0.93 0.89 1je3A7 ILE 70 HD13 -0.01 0.00 -0.03 -0.04 0.88 0.80 1je3A7 PRO 71 HA 0.02 0.09 0.30 -0.51 4.44 4.35 1je3A7 PRO 71 HB2 0.03 0.11 -0.12 -0.04 2.28 2.26 1je3A7 PRO 71 HB3 0.08 0.08 0.00 -0.04 2.02 2.14 1je3A7 PRO 71 HG2 -0.21 0.26 -0.00 -0.04 2.03 2.03 1je3A7 PRO 71 HG3 -0.79 0.07 0.04 -0.04 2.03 1.31 1je3A7 PRO 71 HD2 -0.33 -0.16 -0.40 -0.04 3.68 2.74 1je3A7 PRO 71 HD3 -0.49 0.17 0.02 -0.04 3.65 3.31 1je3A7 LEU 72 H -0.07 0.30 -0.46 -0.55 8.37 7.59 1je3A7 LEU 72 HA 0.01 0.07 0.34 -0.75 4.35 4.02 1je3A7 LEU 72 HB2 -0.03 0.13 0.03 -0.04 1.64 1.74 1je3A7 LEU 72 HB3 -0.02 0.07 -0.02 -0.04 1.64 1.63 1je3A7 LEU 72 HG 0.00 -0.01 0.04 -0.04 1.64 1.63 1je3A7 LEU 72 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.84 1je3A7 LEU 72 HD23 -0.00 -0.00 -0.10 -0.04 0.89 0.75 1je3A7 ASP 73 H -0.01 0.22 -0.56 -0.55 8.40 7.50 1je3A7 ASP 73 HA 0.01 0.09 0.43 -0.75 4.63 4.41 1je3A7 ASP 73 HB2 0.00 0.17 0.25 -0.04 2.71 3.08 1je3A7 ASP 73 HB3 0.01 -0.05 -0.05 -0.04 2.70 2.57 1je3A7 ALA 74 H 0.05 0.34 -0.05 -0.55 8.40 8.19 1je3A7 ALA 74 HA 0.10 0.09 0.31 -0.75 4.34 4.09 1je3A7 ALA 74 HB3 0.21 0.03 -0.03 -0.04 1.41 1.57 1je3A7 ARG 75 H 0.06 0.37 -0.38 -0.55 8.46 7.96 1je3A7 ARG 75 HA 0.06 0.02 0.31 -0.75 4.34 3.98 1je3A7 ARG 75 HB2 0.05 -0.02 0.03 -0.04 1.90 1.91 1je3A7 ARG 75 HB3 0.03 0.02 0.04 -0.04 1.80 1.85 1je3A7 ARG 75 HG2 0.03 0.01 -0.17 -0.04 1.67 1.50 1je3A7 ARG 75 HG3 0.03 0.03 0.03 -0.04 1.67 1.72 1je3A7 ARG 75 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.15 1je3A7 ARG 75 HD3 0.03 -0.05 -0.07 -0.04 3.22 3.09 1je3A7 ASN 76 H 0.04 0.22 -0.60 -0.55 8.53 7.65 1je3A7 ASN 76 HA 0.02 0.02 0.39 -0.75 4.76 4.44 1je3A7 ASN 76 HB2 0.03 0.15 0.18 -0.04 2.88 3.20 1je3A7 ASN 76 HB3 0.05 -0.02 0.23 -0.04 2.79 3.01 1je3A7 ASN 76 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 1je3A7 ASN 76 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.65 1je3A7 HIS 77 H 0.12 0.27 0.03 -0.55 8.41 8.28 1je3A7 HIS 77 HA -0.03 0.01 0.37 -0.75 4.63 4.23 1je3A7 HIS 77 HB2 -0.05 -0.04 0.11 -0.04 3.26 3.23 1je3A7 HIS 77 HB3 -0.10 0.03 -0.11 -0.04 3.20 2.98 1je3A7 HIS 77 HD2 -0.04 -0.04 -0.00 -0.04 6.97 6.84 1je3A7 HIS 77 HE1 -0.06 -0.01 -0.03 -0.04 7.75 7.60 1je3A7 GLY 78 H 0.08 0.27 -0.47 -0.55 8.43 7.77 1je3A7 GLY 78 HA2 0.06 -0.01 0.24 -0.51 4.01 3.79 1je3A7 GLY 78 HA3 0.01 0.13 0.71 -0.51 4.01 4.35 1je3A7 TYR 79 H 0.18 0.17 -0.04 -0.55 8.29 8.05 1je3A7 TYR 79 HA 0.05 0.17 0.48 -0.75 4.56 4.50 1je3A7 TYR 79 HB2 0.04 -0.02 0.01 -0.04 3.06 3.05 1je3A7 TYR 79 HB3 0.03 -0.05 -0.04 -0.04 2.98 2.88 1je3A7 TYR 79 HD2 0.02 -0.01 0.02 -0.04 7.15 7.14 1je3A7 TYR 79 HE2 0.01 0.07 -0.03 -0.04 6.85 6.86 1je3A7 THR 80 H 0.28 0.04 0.05 -0.55 8.28 8.10 1je3A7 THR 80 HA 0.10 0.14 0.53 -0.75 4.39 4.42 1je3A7 THR 80 HB -0.04 0.21 0.43 -0.04 4.32 4.88 1je3A7 THR 80 HG23 0.02 -0.05 0.07 -0.04 1.22 1.23 1je3A7 VAL 81 H -0.03 0.28 0.24 -0.55 8.24 8.17 1je3A7 VAL 81 HA 0.03 0.24 0.88 -0.75 4.13 4.52 1je3A7 VAL 81 HB 0.01 0.01 0.05 -0.04 2.12 2.15 1je3A7 VAL 81 HG13 0.01 0.07 -0.20 -0.04 0.97 0.80 1je3A7 VAL 81 HG23 -0.02 0.04 -0.02 -0.04 0.95 0.92 1je3A7 LEU 82 H 0.03 0.26 0.08 -0.55 8.37 8.20 1je3A7 LEU 82 HA 0.03 0.11 0.94 -0.75 4.35 4.68 1je3A7 LEU 82 HB2 0.05 0.03 -0.02 -0.04 1.64 1.66 1je3A7 LEU 82 HB3 0.06 0.01 -0.01 -0.04 1.64 1.65 1je3A7 LEU 82 HG 0.07 0.03 -0.13 -0.04 1.64 1.57 1je3A7 LEU 82 HD13 0.07 0.00 -0.06 -0.04 0.93 0.90 1je3A7 LEU 82 HD23 0.08 0.07 -0.29 -0.04 0.89 0.72 1je3A7 ASP 83 H 0.03 0.54 0.31 -0.55 8.40 8.74 1je3A7 ASP 83 HA 0.02 0.17 0.98 -0.75 4.63 5.06 1je3A7 ASP 83 HB2 0.01 0.06 0.07 -0.04 2.71 2.80 1je3A7 ASP 83 HB3 0.00 0.04 0.12 -0.04 2.70 2.81 1je3A7 ILE 84 H -0.00 0.21 0.24 -0.55 8.25 8.15 1je3A7 ILE 84 HA -0.06 0.03 0.95 -0.75 4.18 4.35 1je3A7 ILE 84 HB -0.31 0.17 0.38 -0.04 1.89 2.09 1je3A7 ILE 84 HG12 -0.07 0.04 -0.24 -0.04 1.49 1.18 1je3A7 ILE 84 HG13 -0.03 0.02 -0.00 -0.04 1.21 1.15 1je3A7 ILE 84 HG23 0.19 -0.05 -0.20 -0.04 0.93 0.82 1je3A7 ILE 84 HD13 0.01 -0.03 0.02 -0.04 0.88 0.84 1je3A7 GLN 85 H -0.25 0.67 0.44 -0.55 8.47 8.78 1je3A7 GLN 85 HA -0.07 0.15 0.62 -0.75 4.36 4.30 1je3A7 GLN 85 HB2 -0.09 -0.07 -0.12 -0.04 2.15 1.84 1je3A7 GLN 85 HB3 -0.07 -0.06 0.10 -0.04 2.02 1.96 1je3A7 GLN 85 HG2 -0.04 0.13 0.23 -0.04 2.40 2.68 1je3A7 GLN 85 HG3 -0.04 -0.03 -0.19 -0.04 2.39 2.09 1je3A7 GLN 85 HE21 -0.03 0.02 0.09 -0.04 6.97 7.01 1je3A7 GLN 85 HE22 -0.02 0.01 0.03 -0.04 7.69 7.66 1je3A7 GLN 86 H -0.06 0.22 0.17 -0.55 8.47 8.25 1je3A7 GLN 86 HA -0.09 0.11 1.10 -0.75 4.36 4.73 1je3A7 GLN 86 HB2 -0.05 -0.05 -0.06 -0.04 2.15 1.95 1je3A7 GLN 86 HB3 -0.04 0.00 0.15 -0.04 2.02 2.09 1je3A7 GLN 86 HG2 -0.05 0.04 0.21 -0.04 2.40 2.55 1je3A7 GLN 86 HG3 -0.03 -0.04 0.04 -0.04 2.39 2.32 1je3A7 GLN 86 HE21 -0.01 -0.03 0.04 -0.04 6.97 6.92 1je3A7 GLN 86 HE22 -0.01 -0.03 0.03 -0.04 7.69 7.64 1je3A7 ASP 87 H -0.06 0.29 0.30 -0.55 8.40 8.38 1je3A7 ASP 87 HA -0.03 0.19 0.86 -0.75 4.63 4.90 1je3A7 ASP 87 HB2 -0.03 -0.04 -0.35 -0.04 2.71 2.25 1je3A7 ASP 87 HB3 -0.02 -0.07 -0.02 -0.04 2.70 2.56 1je3A7 GLY 88 H -0.01 0.22 0.11 -0.55 8.43 8.20 1je3A7 GLY 88 HA2 -0.01 0.15 0.96 -0.51 4.01 4.61 1je3A7 GLY 88 HA3 -0.01 0.08 0.34 -0.51 4.01 3.91 1je3A7 PRO 89 HA -0.00 0.14 0.38 -0.51 4.44 4.45 1je3A7 PRO 89 HB2 0.00 0.03 0.21 -0.04 2.28 2.48 1je3A7 PRO 89 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1je3A7 PRO 89 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 1je3A7 PRO 89 HG3 -0.00 0.03 0.07 -0.04 2.03 2.10 1je3A7 PRO 89 HD2 -0.00 0.05 0.05 -0.04 3.68 3.74 1je3A7 PRO 89 HD3 -0.00 0.15 0.37 -0.04 3.65 4.13 1je3A7 THR 90 H -0.01 0.11 -0.49 -0.55 8.28 7.34 1je3A7 THR 90 HA 0.01 0.15 0.69 -0.75 4.39 4.48 1je3A7 THR 90 HB 0.01 0.04 0.05 -0.04 4.32 4.38 1je3A7 THR 90 HG23 0.01 0.03 -0.20 -0.04 1.22 1.02 1je3A7 ILE 91 H 0.02 0.60 0.35 -0.55 8.25 8.67 1je3A7 ILE 91 HA -0.10 -0.07 0.98 -0.75 4.18 4.24 1je3A7 ILE 91 HB -0.04 0.08 0.04 -0.04 1.89 1.92 1je3A7 ILE 91 HG12 -1.02 -0.11 -0.06 -0.04 1.49 0.26 1je3A7 ILE 91 HG13 -0.42 0.01 0.36 -0.04 1.21 1.13 1je3A7 ILE 91 HG23 0.20 -0.02 0.02 -0.04 0.93 1.09 1je3A7 ILE 91 HD13 -0.13 0.01 0.14 -0.04 0.88 0.86 1je3A7 ARG 92 H -0.28 0.31 0.12 -0.55 8.46 8.06 1je3A7 ARG 92 HA -0.04 0.54 1.23 -0.75 4.34 5.31 1je3A7 ARG 92 HB2 -0.05 0.03 -0.12 -0.04 1.90 1.72 1je3A7 ARG 92 HB3 -0.11 -0.08 -0.05 -0.04 1.80 1.52 1je3A7 ARG 92 HG2 -0.03 0.02 -0.15 -0.04 1.67 1.46 1je3A7 ARG 92 HG3 -0.06 -0.04 -0.44 -0.04 1.67 1.09 1je3A7 ARG 92 HD2 0.02 -0.05 -0.20 -0.04 3.22 2.95 1je3A7 ARG 92 HD3 0.03 0.31 0.05 -0.04 3.22 3.57 1je3A7 TYR 93 H 0.14 0.50 0.36 -0.55 8.29 8.74 1je3A7 TYR 93 HA 0.01 0.19 1.06 -0.75 4.56 5.07 1je3A7 TYR 93 HB2 0.02 -0.11 0.14 -0.04 3.06 3.06 1je3A7 TYR 93 HB3 0.02 0.06 0.05 -0.04 2.98 3.06 1je3A7 TYR 93 HD2 0.01 0.09 -0.04 -0.04 7.15 7.16 1je3A7 TYR 93 HE2 0.01 0.07 -0.06 -0.04 6.85 6.82 1je3A7 LEU 94 H 0.06 0.59 0.26 -0.55 8.37 8.73 1je3A7 LEU 94 HA 0.05 0.10 0.81 -0.75 4.35 4.55 1je3A7 LEU 94 HB2 0.01 0.14 0.11 -0.04 1.64 1.86 1je3A7 LEU 94 HB3 0.02 -0.09 0.02 -0.04 1.64 1.55 1je3A7 LEU 94 HG 0.01 0.00 -0.06 -0.04 1.64 1.55 1je3A7 LEU 94 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 1je3A7 LEU 94 HD23 -0.01 -0.04 -0.26 -0.04 0.89 0.54 1je3A7 ILE 95 H 0.00 0.19 0.28 -0.55 8.25 8.17 1je3A7 ILE 95 HA -0.01 0.16 0.94 -0.75 4.18 4.51 1je3A7 ILE 95 HB -0.06 0.52 0.31 -0.04 1.89 2.63 1je3A7 ILE 95 HG12 -0.13 -0.03 -0.12 -0.04 1.49 1.17 1je3A7 ILE 95 HG13 -0.11 -0.17 -0.22 -0.04 1.21 0.67 1je3A7 ILE 95 HG23 0.03 -0.03 -0.31 -0.04 0.93 0.57 1je3A7 ILE 95 HD13 -0.47 0.01 -0.25 -0.04 0.88 0.13 1je3A7 GLN 96 H -0.07 0.37 0.26 -0.55 8.47 8.49 1je3A7 GLN 96 HA -0.08 0.30 0.85 -0.75 4.36 4.66 1je3A7 GLN 96 HB2 -0.03 0.08 0.15 -0.04 2.15 2.31 1je3A7 GLN 96 HB3 -0.03 -0.03 -0.23 -0.04 2.02 1.69 1je3A7 GLN 96 HG2 -0.02 -0.02 -0.08 -0.04 2.40 2.25 1je3A7 GLN 96 HG3 -0.03 -0.05 -0.21 -0.04 2.39 2.06 1je3A7 GLN 96 HE21 -0.01 -0.02 -0.08 -0.04 6.97 6.83 1je3A7 GLN 96 HE22 -0.01 0.03 -0.06 -0.04 7.69 7.61 1je3A7 LYS 97 H -0.07 0.69 0.24 -0.55 8.42 8.74 1je3A7 LYS 97 HA -0.04 0.18 0.83 -0.75 4.32 4.54 1je3A7 LYS 97 HB2 -0.15 -0.03 -0.03 -0.04 1.87 1.63 1je3A7 LYS 97 HB3 -0.05 -0.20 0.22 -0.04 1.79 1.72 1je3A7 LYS 97 HG2 0.03 0.14 0.18 -0.04 1.46 1.77 1je3A7 LYS 97 HG3 0.03 0.00 0.11 -0.04 1.46 1.56 1je3A7 LYS 97 HD2 0.17 -0.08 0.05 -0.04 1.69 1.80 1je3A7 LYS 97 HD3 0.13 0.04 0.11 -0.04 1.68 1.92 1je3A7 LYS 97 HE2 0.10 0.01 -0.01 -0.04 2.99 3.05 1je3A7 LYS 97 HE3 0.12 -0.03 0.03 -0.04 2.99 3.07