============================================================================= 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 26.981 52.549 -15.229 -99.200 -91.000 HIS 6 0.900 20.884 51.063 -13.563 -99.200 -91.000 HIS 7 0.900 22.529 42.358 -13.290 -99.200 -91.000 HIS 8 0.900 17.733 45.341 -17.074 -99.200 -91.000 HIS 9 0.900 12.526 41.732 -10.690 -99.200 -91.000 HIS 10 0.900 17.573 38.154 -10.199 -99.200 -91.000 HIS 20 0.900 14.196 14.526 -1.766 -99.200 -91.000 TYR 28 0.840 -4.967 -1.067 -4.280 -99.200 -91.000 TYR 39 0.840 -8.037 -14.005 -5.574 -99.200 -91.000 HIS 77 0.900 3.182 -10.603 -14.429 -99.200 -91.000 TYR 79 0.840 5.259 -2.064 -10.480 -99.200 -91.000 TYR 93 0.840 5.341 -9.516 2.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1je3A12 MET 1 HA 0.01 -0.01 0.14 -0.75 4.52 3.90 1je3A12 MET 1 HB2 0.00 -0.01 0.13 -0.04 2.15 2.24 1je3A12 MET 1 HB3 0.00 -0.02 0.07 -0.04 2.03 2.04 1je3A12 MET 1 HG2 0.00 -0.01 -0.08 -0.04 2.63 2.50 1je3A12 MET 1 HG3 0.00 -0.01 -0.05 -0.04 2.56 2.46 1je3A12 MET 1 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 1je3A12 GLY 2 H 0.00 0.21 0.10 -0.55 8.43 8.20 1je3A12 GLY 2 HA2 0.01 0.16 0.86 -0.51 4.01 4.54 1je3A12 GLY 2 HA3 0.00 -0.02 0.27 -0.51 4.01 3.75 1je3A12 SER 3 H 0.03 0.10 0.05 -0.55 8.46 8.10 1je3A12 SER 3 HA 0.03 0.21 0.89 -0.75 4.49 4.87 1je3A12 SER 3 HB2 0.04 0.08 -0.07 -0.04 3.95 3.95 1je3A12 SER 3 HB3 0.05 -0.04 0.15 -0.04 3.93 4.05 1je3A12 SER 4 H 0.08 0.22 0.20 -0.55 8.46 8.41 1je3A12 SER 4 HA 0.08 0.16 0.85 -0.75 4.49 4.83 1je3A12 SER 4 HB2 0.11 -0.04 -0.05 -0.04 3.95 3.93 1je3A12 SER 4 HB3 0.12 0.16 -0.01 -0.04 3.93 4.16 1je3A12 HIS 5 H 0.17 0.11 0.20 -0.55 8.41 8.34 1je3A12 HIS 5 HA 0.06 0.18 0.79 -0.75 4.63 4.91 1je3A12 HIS 5 HB2 0.02 -0.01 0.08 -0.04 3.26 3.32 1je3A12 HIS 5 HB3 0.02 0.00 0.04 -0.04 3.20 3.22 1je3A12 HIS 5 HD2 -0.04 -0.01 -0.01 -0.04 6.97 6.87 1je3A12 HIS 5 HE1 0.02 0.00 0.03 -0.04 7.75 7.76 1je3A12 HIS 6 H 0.17 0.01 0.15 -0.55 8.41 8.19 1je3A12 HIS 6 HA -0.07 0.24 0.90 -0.75 4.63 4.95 1je3A12 HIS 6 HB2 -0.03 -0.07 0.00 -0.04 3.26 3.12 1je3A12 HIS 6 HB3 -0.16 0.04 -0.06 -0.04 3.20 2.98 1je3A12 HIS 6 HD2 -0.02 -0.00 -0.00 -0.04 6.97 6.90 1je3A12 HIS 6 HE1 -0.11 0.00 0.02 -0.04 7.75 7.62 1je3A12 HIS 7 H -0.29 0.23 0.17 -0.55 8.41 7.98 1je3A12 HIS 7 HA -0.29 0.14 0.85 -0.75 4.63 4.58 1je3A12 HIS 7 HB2 -0.14 -0.04 -0.10 -0.04 3.26 2.94 1je3A12 HIS 7 HB3 -0.12 0.08 -0.07 -0.04 3.20 3.05 1je3A12 HIS 7 HD2 -0.03 0.02 -0.17 -0.04 6.97 6.75 1je3A12 HIS 7 HE1 0.04 -0.02 -0.02 -0.04 7.75 7.71 1je3A12 HIS 8 H -0.29 0.15 0.11 -0.55 8.41 7.83 1je3A12 HIS 8 HA -0.02 0.20 0.91 -0.75 4.63 4.96 1je3A12 HIS 8 HB2 -0.01 0.15 0.09 -0.04 3.26 3.44 1je3A12 HIS 8 HB3 0.03 -0.07 0.18 -0.04 3.20 3.29 1je3A12 HIS 8 HD2 0.04 0.03 -0.09 -0.04 6.97 6.91 1je3A12 HIS 8 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.65 1je3A12 HIS 9 H 0.22 0.07 0.15 -0.55 8.41 8.30 1je3A12 HIS 9 HA -0.33 0.08 0.47 -0.75 4.63 4.10 1je3A12 HIS 9 HB2 -0.05 -0.03 0.14 -0.04 3.26 3.28 1je3A12 HIS 9 HB3 -0.13 0.13 0.08 -0.04 3.20 3.24 1je3A12 HIS 9 HD2 -0.03 -0.02 0.04 -0.04 6.97 6.92 1je3A12 HIS 9 HE1 -0.05 0.01 0.02 -0.04 7.75 7.68 1je3A12 HIS 10 H -0.57 0.10 0.17 -0.55 8.41 7.57 1je3A12 HIS 10 HA 0.07 0.25 0.88 -0.75 4.63 5.07 1je3A12 HIS 10 HB2 0.05 -0.03 -0.01 -0.04 3.26 3.24 1je3A12 HIS 10 HB3 0.07 0.08 0.03 -0.04 3.20 3.33 1je3A12 HIS 10 HD2 0.05 -0.02 -0.06 -0.04 6.97 6.89 1je3A12 HIS 10 HE1 -0.03 0.03 -0.03 -0.04 7.75 7.68 1je3A12 SER 11 H 0.16 0.21 0.05 -0.55 8.46 8.34 1je3A12 SER 11 HA 0.08 0.18 0.94 -0.75 4.49 4.94 1je3A12 SER 11 HB2 0.04 0.00 0.10 -0.04 3.95 4.05 1je3A12 SER 11 HB3 0.05 0.04 -0.02 -0.04 3.93 3.96 1je3A12 SER 12 H 0.11 0.23 -0.12 -0.55 8.46 8.13 1je3A12 SER 12 HA 0.05 0.26 0.91 -0.75 4.49 4.95 1je3A12 SER 12 HB2 0.12 -0.02 0.09 -0.04 3.95 4.10 1je3A12 SER 12 HB3 0.05 0.04 0.11 -0.04 3.93 4.08 1je3A12 GLY 13 H 0.04 0.18 -0.19 -0.55 8.43 7.91 1je3A12 GLY 13 HA2 0.03 0.08 0.62 -0.51 4.01 4.23 1je3A12 GLY 13 HA3 0.02 0.03 0.25 -0.51 4.01 3.81 1je3A12 LEU 14 H 0.02 0.15 0.18 -0.55 8.37 8.17 1je3A12 LEU 14 HA 0.02 0.18 0.85 -0.75 4.35 4.65 1je3A12 LEU 14 HB2 0.02 0.00 -0.08 -0.04 1.64 1.54 1je3A12 LEU 14 HB3 0.02 0.05 -0.02 -0.04 1.64 1.65 1je3A12 LEU 14 HG 0.02 -0.04 0.18 -0.04 1.64 1.75 1je3A12 LEU 14 HD13 0.02 0.00 -0.03 -0.04 0.93 0.87 1je3A12 LEU 14 HD23 0.02 0.02 0.04 -0.04 0.89 0.93 1je3A12 VAL 15 H 0.01 0.23 0.06 -0.55 8.24 8.00 1je3A12 VAL 15 HA 0.01 0.26 0.96 -0.75 4.13 4.61 1je3A12 VAL 15 HB 0.01 -0.15 0.05 -0.04 2.12 1.99 1je3A12 VAL 15 HG13 0.01 0.05 -0.08 -0.04 0.97 0.91 1je3A12 VAL 15 HG23 0.01 0.02 0.08 -0.04 0.95 1.02 1je3A12 PRO 16 HA 0.02 0.03 0.31 -0.51 4.44 4.28 1je3A12 PRO 16 HB2 0.01 0.07 -0.07 -0.04 2.28 2.25 1je3A12 PRO 16 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 1je3A12 PRO 16 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 1je3A12 PRO 16 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 1je3A12 PRO 16 HD2 0.01 0.09 0.20 -0.04 3.68 3.93 1je3A12 PRO 16 HD3 0.01 0.32 0.09 -0.04 3.65 4.03 1je3A12 ARG 17 H 0.01 0.00 -0.46 -0.55 8.46 7.47 1je3A12 ARG 17 HA 0.01 0.16 0.43 -0.75 4.34 4.18 1je3A12 ARG 17 HB2 0.01 -0.09 0.05 -0.04 1.90 1.83 1je3A12 ARG 17 HB3 0.00 0.06 -0.06 -0.04 1.80 1.76 1je3A12 ARG 17 HG2 0.01 0.04 0.01 -0.04 1.67 1.68 1je3A12 ARG 17 HG3 0.01 -0.03 -0.00 -0.04 1.67 1.60 1je3A12 ARG 17 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 1je3A12 ARG 17 HD3 0.00 0.00 0.01 -0.04 3.22 3.20 1je3A12 GLY 18 H 0.01 0.11 -0.18 -0.55 8.43 7.81 1je3A12 GLY 18 HA2 -0.00 0.16 0.61 -0.51 4.01 4.27 1je3A12 GLY 18 HA3 0.00 -0.07 0.36 -0.51 4.01 3.79 1je3A12 SER 19 H 0.01 0.34 -0.93 -0.55 8.46 7.33 1je3A12 SER 19 HA 0.03 0.16 0.86 -0.75 4.49 4.78 1je3A12 SER 19 HB2 0.03 0.04 -0.08 -0.04 3.95 3.90 1je3A12 SER 19 HB3 0.04 -0.04 0.10 -0.04 3.93 4.00 1je3A12 HIS 20 H 0.13 0.06 0.13 -0.55 8.41 8.20 1je3A12 HIS 20 HA 0.00 0.12 0.42 -0.75 4.63 4.42 1je3A12 HIS 20 HB2 0.00 -0.05 0.15 -0.04 3.26 3.32 1je3A12 HIS 20 HB3 0.00 0.00 -0.04 -0.04 3.20 3.12 1je3A12 HIS 20 HD2 -0.00 -0.01 0.02 -0.04 6.97 6.93 1je3A12 HIS 20 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 1je3A12 MET 21 H 0.08 -0.06 -0.17 -0.55 8.47 7.77 1je3A12 MET 21 HA 0.05 0.02 0.56 -0.75 4.52 4.39 1je3A12 MET 21 HB2 0.03 -0.03 0.11 -0.04 2.15 2.22 1je3A12 MET 21 HB3 0.02 0.10 -0.02 -0.04 2.03 2.10 1je3A12 MET 21 HG2 0.03 0.03 0.02 -0.04 2.63 2.67 1je3A12 MET 21 HG3 0.05 -0.08 -0.02 -0.04 2.56 2.47 1je3A12 MET 21 HE3 0.02 -0.02 0.00 -0.04 2.10 2.06 1je3A12 LYS 22 H 0.02 0.05 0.14 -0.55 8.42 8.08 1je3A12 LYS 22 HA 0.00 0.30 0.85 -0.75 4.32 4.71 1je3A12 LYS 22 HB2 0.00 -0.02 0.01 -0.04 1.87 1.83 1je3A12 LYS 22 HB3 0.00 -0.13 -0.06 -0.04 1.79 1.57 1je3A12 LYS 22 HG2 -0.01 0.18 -0.11 -0.04 1.46 1.47 1je3A12 LYS 22 HG3 -0.01 -0.00 -0.03 -0.04 1.46 1.37 1je3A12 LYS 22 HD2 -0.01 0.18 0.09 -0.04 1.69 1.92 1je3A12 LYS 22 HD3 -0.00 -0.21 0.00 -0.04 1.68 1.43 1je3A12 LYS 22 HE2 -0.01 0.18 0.10 -0.04 2.99 3.22 1je3A12 LYS 22 HE3 -0.00 0.05 0.11 -0.04 2.99 3.10 1je3A12 ASN 23 H 0.01 0.14 0.06 -0.55 8.53 8.19 1je3A12 ASN 23 HA 0.01 0.19 0.81 -0.75 4.76 5.01 1je3A12 ASN 23 HB2 0.01 -0.04 0.18 -0.04 2.88 2.99 1je3A12 ASN 23 HB3 0.01 0.03 0.02 -0.04 2.79 2.81 1je3A12 ASN 23 HD21 0.01 0.01 0.03 -0.04 7.03 7.03 1je3A12 ASN 23 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 1je3A12 ILE 24 H 0.01 0.13 0.06 -0.55 8.25 7.90 1je3A12 ILE 24 HA 0.01 0.15 0.89 -0.75 4.18 4.48 1je3A12 ILE 24 HB 0.02 -0.00 0.16 -0.04 1.89 2.02 1je3A12 ILE 24 HG12 0.01 0.04 -0.07 -0.04 1.49 1.43 1je3A12 ILE 24 HG13 0.01 -0.06 -0.70 -0.04 1.21 0.42 1je3A12 ILE 24 HG23 0.02 0.03 -0.11 -0.04 0.93 0.83 1je3A12 ILE 24 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 1je3A12 VAL 25 H 0.01 0.12 -0.01 -0.55 8.24 7.81 1je3A12 VAL 25 HA 0.00 0.63 0.76 -0.75 4.13 4.77 1je3A12 VAL 25 HB -0.00 -0.03 -0.15 -0.04 2.12 1.90 1je3A12 VAL 25 HG13 -0.01 -0.02 -0.33 -0.04 0.97 0.57 1je3A12 VAL 25 HG23 0.00 -0.00 -0.19 -0.04 0.95 0.72 1je3A12 PRO 26 HA -0.00 -0.07 0.31 -0.51 4.44 4.17 1je3A12 PRO 26 HB2 -0.01 0.07 0.08 -0.04 2.28 2.37 1je3A12 PRO 26 HB3 -0.01 -0.00 -0.01 -0.04 2.02 1.96 1je3A12 PRO 26 HG2 -0.01 0.06 0.06 -0.04 2.03 2.10 1je3A12 PRO 26 HG3 -0.00 0.03 0.03 -0.04 2.03 2.04 1je3A12 PRO 26 HD2 0.00 0.03 0.17 -0.04 3.68 3.84 1je3A12 PRO 26 HD3 0.00 0.12 0.12 -0.04 3.65 3.85 1je3A12 ASP 27 H 0.02 0.49 0.39 -0.55 8.40 8.75 1je3A12 ASP 27 HA 0.08 0.18 0.82 -0.75 4.63 4.96 1je3A12 ASP 27 HB2 0.05 -0.08 0.21 -0.04 2.71 2.84 1je3A12 ASP 27 HB3 0.07 0.01 0.37 -0.04 2.70 3.11 1je3A12 TYR 28 H 0.14 0.22 0.34 -0.55 8.29 8.44 1je3A12 TYR 28 HA 0.02 0.27 0.84 -0.75 4.56 4.93 1je3A12 TYR 28 HB2 0.04 0.01 -0.17 -0.04 3.06 2.89 1je3A12 TYR 28 HB3 0.03 -0.07 -0.11 -0.04 2.98 2.79 1je3A12 TYR 28 HD2 0.03 0.05 -0.12 -0.04 7.15 7.07 1je3A12 TYR 28 HE2 0.02 0.02 0.02 -0.04 6.85 6.87 1je3A12 ARG 29 H 0.01 0.24 0.13 -0.55 8.46 8.28 1je3A12 ARG 29 HA 0.06 0.36 1.02 -0.75 4.34 5.04 1je3A12 ARG 29 HB2 -0.06 0.00 0.08 -0.04 1.90 1.88 1je3A12 ARG 29 HB3 0.00 -0.04 0.03 -0.04 1.80 1.76 1je3A12 ARG 29 HG2 0.01 0.06 0.15 -0.04 1.67 1.84 1je3A12 ARG 29 HG3 -0.02 0.00 -0.18 -0.04 1.67 1.43 1je3A12 ARG 29 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.13 1je3A12 ARG 29 HD3 -0.03 0.00 -0.02 -0.04 3.22 3.13 1je3A12 LEU 30 H 0.08 0.55 0.24 -0.55 8.37 8.69 1je3A12 LEU 30 HA 0.10 0.23 0.96 -0.75 4.35 4.88 1je3A12 LEU 30 HB2 0.12 -0.01 -0.03 -0.04 1.64 1.69 1je3A12 LEU 30 HB3 0.10 -0.06 0.21 -0.04 1.64 1.85 1je3A12 LEU 30 HG 0.09 -0.05 -0.09 -0.04 1.64 1.55 1je3A12 LEU 30 HD13 0.08 0.01 -0.07 -0.04 0.93 0.91 1je3A12 LEU 30 HD23 0.13 0.02 -0.10 -0.04 0.89 0.90 1je3A12 ASP 31 H 0.04 0.30 -0.12 -0.55 8.40 8.07 1je3A12 ASP 31 HA -0.00 0.05 1.00 -0.75 4.63 4.92 1je3A12 ASP 31 HB2 -0.00 0.08 0.25 -0.04 2.71 3.00 1je3A12 ASP 31 HB3 -0.01 -0.06 0.07 -0.04 2.70 2.66 1je3A12 MET 32 H 0.03 0.11 -0.32 -0.55 8.47 7.73 1je3A12 MET 32 HA 0.02 0.22 0.85 -0.75 4.52 4.86 1je3A12 MET 32 HB2 0.04 -0.12 0.18 -0.04 2.15 2.21 1je3A12 MET 32 HB3 0.03 0.06 0.16 -0.04 2.03 2.24 1je3A12 MET 32 HG2 0.03 0.10 -0.06 -0.04 2.63 2.66 1je3A12 MET 32 HG3 0.04 -0.20 -0.64 -0.04 2.56 1.72 1je3A12 MET 32 HE3 0.07 0.01 0.03 -0.04 2.10 2.16 1je3A12 VAL 33 H 0.04 0.21 0.16 -0.55 8.24 8.10 1je3A12 VAL 33 HA 0.03 -0.18 1.02 -0.75 4.13 4.25 1je3A12 VAL 33 HB 0.03 -0.04 0.14 -0.04 2.12 2.21 1je3A12 VAL 33 HG13 0.03 0.06 -0.07 -0.04 0.97 0.94 1je3A12 VAL 33 HG23 0.02 -0.01 -0.12 -0.04 0.95 0.79 1je3A12 GLY 34 H 0.06 0.12 -0.08 -0.55 8.43 7.98 1je3A12 GLY 34 HA2 0.07 0.08 0.46 -0.51 4.01 4.12 1je3A12 GLY 34 HA3 0.10 -0.04 0.18 -0.51 4.01 3.74 1je3A12 GLU 35 H 0.03 0.26 0.42 -0.55 8.60 8.77 1je3A12 GLU 35 HA 0.01 0.12 0.61 -0.75 4.29 4.28 1je3A12 GLU 35 HB2 0.02 -0.01 0.14 -0.04 2.09 2.21 1je3A12 GLU 35 HB3 0.04 0.06 0.19 -0.04 1.99 2.24 1je3A12 GLU 35 HG2 -0.03 0.23 0.15 -0.04 2.34 2.65 1je3A12 GLU 35 HG3 -0.06 -0.11 -0.18 -0.04 2.34 1.95 1je3A12 PRO 36 HA -0.04 0.05 0.39 -0.51 4.44 4.33 1je3A12 PRO 36 HB2 -0.03 0.04 0.22 -0.04 2.28 2.46 1je3A12 PRO 36 HB3 -0.02 -0.03 0.13 -0.04 2.02 2.06 1je3A12 PRO 36 HG2 -0.02 0.04 0.01 -0.04 2.03 2.02 1je3A12 PRO 36 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 1je3A12 PRO 36 HD2 -0.00 0.10 0.17 -0.04 3.68 3.90 1je3A12 PRO 36 HD3 -0.00 0.13 0.22 -0.04 3.65 3.96 1je3A12 CYS 37 H -0.11 0.37 -0.88 -0.55 8.50 7.32 1je3A12 CYS 37 HA -0.26 0.23 0.86 -0.75 4.58 4.65 1je3A12 CYS 37 HB2 -0.55 0.03 -0.01 -0.04 2.97 2.40 1je3A12 CYS 37 HB3 -0.98 -0.01 0.08 -0.04 2.97 2.03 1je3A12 PRO 38 HA -0.11 0.10 0.26 -0.51 4.44 4.18 1je3A12 PRO 38 HB2 -0.03 -0.02 -0.06 -0.04 2.28 2.13 1je3A12 PRO 38 HB3 -0.03 0.05 0.04 -0.04 2.02 2.04 1je3A12 PRO 38 HG2 -0.06 0.05 0.05 -0.04 2.03 2.03 1je3A12 PRO 38 HG3 -0.09 0.08 0.04 -0.04 2.03 2.02 1je3A12 PRO 38 HD2 -0.66 0.08 0.17 -0.04 3.68 3.23 1je3A12 PRO 38 HD3 -0.24 0.20 0.19 -0.04 3.65 3.76 1je3A12 TYR 39 H -0.97 0.06 -0.57 -0.55 8.29 6.25 1je3A12 TYR 39 HA -0.01 -0.20 0.67 -0.75 4.56 4.27 1je3A12 TYR 39 HB2 0.01 0.07 -0.03 -0.04 3.06 3.07 1je3A12 TYR 39 HB3 -0.01 0.02 0.04 -0.04 2.98 2.99 1je3A12 TYR 39 HD2 0.00 0.02 -0.09 -0.04 7.15 7.04 1je3A12 TYR 39 HE2 0.00 0.04 -0.02 -0.04 6.85 6.83 1je3A12 PRO 40 HA 0.15 0.09 0.38 -0.51 4.44 4.54 1je3A12 PRO 40 HB2 0.09 0.02 0.06 -0.04 2.28 2.41 1je3A12 PRO 40 HB3 0.09 0.08 0.15 -0.04 2.02 2.29 1je3A12 PRO 40 HG2 0.09 0.01 0.09 -0.04 2.03 2.18 1je3A12 PRO 40 HG3 0.10 0.07 0.08 -0.04 2.03 2.24 1je3A12 PRO 40 HD2 0.08 0.04 0.22 -0.04 3.68 3.97 1je3A12 PRO 40 HD3 0.09 0.24 0.53 -0.04 3.65 4.46 1je3A12 ALA 41 H 0.05 0.33 -0.20 -0.55 8.40 8.02 1je3A12 ALA 41 HA 0.01 -0.04 0.36 -0.75 4.34 3.92 1je3A12 ALA 41 HB3 0.02 0.08 0.10 -0.04 1.41 1.57 1je3A12 VAL 42 H 0.04 -0.09 -1.08 -0.55 8.24 6.56 1je3A12 VAL 42 HA 0.01 0.07 0.33 -0.75 4.13 3.78 1je3A12 VAL 42 HB 0.01 0.03 -0.01 -0.04 2.12 2.11 1je3A12 VAL 42 HG13 0.01 0.01 -0.04 -0.04 0.97 0.90 1je3A12 VAL 42 HG23 0.21 0.00 -0.23 -0.04 0.95 0.88 1je3A12 ALA 43 H -0.16 0.40 -0.29 -0.55 8.40 7.80 1je3A12 ALA 43 HA -0.25 0.12 0.42 -0.75 4.34 3.88 1je3A12 ALA 43 HB3 -0.99 0.02 0.02 -0.04 1.41 0.42 1je3A12 THR 44 H -0.08 0.16 -0.18 -0.55 8.28 7.63 1je3A12 THR 44 HA 0.08 0.04 0.34 -0.75 4.39 4.09 1je3A12 THR 44 HB 0.02 0.11 0.22 -0.04 4.32 4.63 1je3A12 THR 44 HG23 0.09 0.03 -0.19 -0.04 1.22 1.10 1je3A12 LEU 45 H -0.02 0.44 -0.19 -0.55 8.37 8.06 1je3A12 LEU 45 HA -0.07 0.06 0.35 -0.75 4.35 3.93 1je3A12 LEU 45 HB2 -0.01 0.01 0.05 -0.04 1.64 1.64 1je3A12 LEU 45 HB3 -0.06 0.08 -0.03 -0.04 1.64 1.59 1je3A12 LEU 45 HG -0.28 0.02 0.01 -0.04 1.64 1.34 1je3A12 LEU 45 HD13 0.16 -0.02 -0.12 -0.04 0.93 0.91 1je3A12 LEU 45 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.82 1je3A12 GLU 46 H -0.06 0.40 -0.26 -0.55 8.60 8.13 1je3A12 GLU 46 HA -0.08 0.05 0.47 -0.75 4.29 3.98 1je3A12 GLU 46 HB2 -0.05 -0.06 0.10 -0.04 2.09 2.05 1je3A12 GLU 46 HB3 -0.07 0.18 0.16 -0.04 1.99 2.22 1je3A12 GLU 46 HG2 -0.09 0.25 0.05 -0.04 2.34 2.51 1je3A12 GLU 46 HG3 -0.03 -0.02 -0.28 -0.04 2.34 1.97 1je3A12 ALA 47 H -0.01 0.21 -0.69 -0.55 8.40 7.37 1je3A12 ALA 47 HA 0.06 0.05 0.40 -0.75 4.34 4.10 1je3A12 ALA 47 HB3 0.24 0.01 0.02 -0.04 1.41 1.64 1je3A12 MET 48 H -0.16 0.26 -0.26 -0.55 8.47 7.76 1je3A12 MET 48 HA -1.01 -0.05 0.29 -0.75 4.52 3.00 1je3A12 MET 48 HB2 -0.32 0.09 0.07 -0.04 2.15 1.95 1je3A12 MET 48 HB3 -0.51 -0.00 -0.01 -0.04 2.03 1.47 1je3A12 MET 48 HG2 -0.72 -0.11 0.04 -0.04 2.63 1.80 1je3A12 MET 48 HG3 -0.25 0.17 0.21 -0.04 2.56 2.65 1je3A12 MET 48 HE3 -0.20 0.05 -0.26 -0.04 2.10 1.65 1je3A12 PRO 49 HA -0.08 0.06 0.43 -0.51 4.44 4.34 1je3A12 PRO 49 HB2 -0.05 0.05 0.01 -0.04 2.28 2.25 1je3A12 PRO 49 HB3 -0.06 -0.02 0.07 -0.04 2.02 1.96 1je3A12 PRO 49 HG2 -0.09 -0.00 0.07 -0.04 2.03 1.96 1je3A12 PRO 49 HG3 -0.13 -0.01 0.04 -0.04 2.03 1.89 1je3A12 PRO 49 HD2 -0.10 0.26 -0.52 -0.04 3.68 3.28 1je3A12 PRO 49 HD3 -0.20 0.25 0.10 -0.04 3.65 3.76 1je3A12 GLN 50 H -0.03 0.34 -0.23 -0.55 8.47 8.00 1je3A12 GLN 50 HA 0.00 0.02 0.45 -0.75 4.36 4.08 1je3A12 GLN 50 HB2 0.01 0.06 0.15 -0.04 2.15 2.32 1je3A12 GLN 50 HB3 0.04 -0.01 0.07 -0.04 2.02 2.07 1je3A12 GLN 50 HG2 0.02 0.04 0.14 -0.04 2.40 2.57 1je3A12 GLN 50 HG3 0.02 -0.07 0.05 -0.04 2.39 2.35 1je3A12 GLN 50 HE21 0.03 -0.03 0.01 -0.04 6.97 6.94 1je3A12 GLN 50 HE22 0.05 -0.03 -0.00 -0.04 7.69 7.66 1je3A12 LEU 51 H -0.01 0.12 -1.24 -0.55 8.37 6.70 1je3A12 LEU 51 HA 0.14 -0.09 0.28 -0.75 4.35 3.92 1je3A12 LEU 51 HB2 0.15 -0.19 0.12 -0.04 1.64 1.68 1je3A12 LEU 51 HB3 -0.00 0.52 0.20 -0.04 1.64 2.32 1je3A12 LEU 51 HG 0.03 -0.04 -0.28 -0.04 1.64 1.30 1je3A12 LEU 51 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.87 1je3A12 LEU 51 HD23 -0.02 0.02 0.07 -0.04 0.89 0.92 1je3A12 LYS 52 H 0.09 0.03 0.13 -0.55 8.42 8.11 1je3A12 LYS 52 HA 0.03 0.21 0.74 -0.75 4.32 4.55 1je3A12 LYS 52 HB2 0.04 0.10 0.03 -0.04 1.87 2.00 1je3A12 LYS 52 HB3 0.03 -0.27 0.24 -0.04 1.79 1.74 1je3A12 LYS 52 HG2 0.04 0.43 -0.39 -0.04 1.46 1.50 1je3A12 LYS 52 HG3 0.03 -0.00 -0.04 -0.04 1.46 1.41 1je3A12 LYS 52 HD2 0.02 -0.12 0.09 -0.04 1.69 1.63 1je3A12 LYS 52 HD3 0.02 0.04 0.10 -0.04 1.68 1.79 1je3A12 LYS 52 HE2 0.02 0.10 0.01 -0.04 2.99 3.08 1je3A12 LYS 52 HE3 0.02 -0.05 0.02 -0.04 2.99 2.94 1je3A12 LYS 53 H 0.02 0.19 0.14 -0.55 8.42 8.21 1je3A12 LYS 53 HA 0.02 0.15 0.65 -0.75 4.32 4.38 1je3A12 LYS 53 HB2 0.01 -0.02 0.19 -0.04 1.87 2.01 1je3A12 LYS 53 HB3 0.01 0.03 0.24 -0.04 1.79 2.03 1je3A12 LYS 53 HG2 0.01 0.00 0.06 -0.04 1.46 1.49 1je3A12 LYS 53 HG3 0.01 0.03 -0.04 -0.04 1.46 1.42 1je3A12 LYS 53 HD2 0.01 -0.03 0.10 -0.04 1.69 1.73 1je3A12 LYS 53 HD3 0.01 -0.01 0.07 -0.04 1.68 1.71 1je3A12 LYS 53 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1je3A12 LYS 53 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1je3A12 GLY 54 H 0.03 0.10 -0.93 -0.55 8.43 7.08 1je3A12 GLY 54 HA2 -0.00 0.06 0.40 -0.51 4.01 3.96 1je3A12 GLY 54 HA3 -0.00 0.12 0.67 -0.51 4.01 4.29 1je3A12 GLU 55 H -0.03 0.07 0.24 -0.55 8.60 8.33 1je3A12 GLU 55 HA -0.00 0.50 1.04 -0.75 4.29 5.08 1je3A12 GLU 55 HB2 -0.02 -0.07 -0.02 -0.04 2.09 1.94 1je3A12 GLU 55 HB3 -0.20 -0.08 -0.12 -0.04 1.99 1.55 1je3A12 GLU 55 HG2 -0.01 -0.07 -0.03 -0.04 2.34 2.18 1je3A12 GLU 55 HG3 0.02 0.15 0.14 -0.04 2.34 2.61 1je3A12 ILE 56 H -0.03 0.32 0.30 -0.55 8.25 8.29 1je3A12 ILE 56 HA -0.05 0.25 0.76 -0.75 4.18 4.38 1je3A12 ILE 56 HB -0.01 -0.08 -0.46 -0.04 1.89 1.30 1je3A12 ILE 56 HG12 -0.02 0.26 -0.40 -0.04 1.49 1.29 1je3A12 ILE 56 HG13 -0.01 -0.05 -0.15 -0.04 1.21 0.97 1je3A12 ILE 56 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1je3A12 ILE 56 HD13 -0.02 0.01 0.15 -0.04 0.88 0.98 1je3A12 LEU 57 H -0.02 0.52 0.35 -0.55 8.37 8.68 1je3A12 LEU 57 HA 0.04 0.23 0.77 -0.75 4.35 4.63 1je3A12 LEU 57 HB2 0.03 0.06 -0.01 -0.04 1.64 1.69 1je3A12 LEU 57 HB3 -0.00 -0.07 0.04 -0.04 1.64 1.57 1je3A12 LEU 57 HG 0.08 0.09 -0.21 -0.04 1.64 1.55 1je3A12 LEU 57 HD13 0.15 -0.09 -0.08 -0.04 0.93 0.87 1je3A12 LEU 57 HD23 0.07 -0.03 -0.19 -0.04 0.89 0.70 1je3A12 GLU 58 H 0.04 0.47 0.36 -0.55 8.60 8.92 1je3A12 GLU 58 HA 0.03 0.26 1.17 -0.75 4.29 5.00 1je3A12 GLU 58 HB2 0.01 -0.04 0.03 -0.04 2.09 2.04 1je3A12 GLU 58 HB3 0.00 0.07 0.08 -0.04 1.99 2.10 1je3A12 GLU 58 HG2 0.00 0.05 -0.14 -0.04 2.34 2.21 1je3A12 GLU 58 HG3 0.01 -0.07 -0.00 -0.04 2.34 2.24 1je3A12 VAL 59 H 0.02 0.77 0.35 -0.55 8.24 8.83 1je3A12 VAL 59 HA 0.03 -0.01 0.79 -0.75 4.13 4.19 1je3A12 VAL 59 HB 0.12 -0.08 0.01 -0.04 2.12 2.14 1je3A12 VAL 59 HG13 0.22 -0.06 -0.02 -0.04 0.97 1.07 1je3A12 VAL 59 HG23 0.10 0.05 -0.08 -0.04 0.95 0.98 1je3A12 VAL 60 H -0.02 0.25 -0.02 -0.55 8.24 7.90 1je3A12 VAL 60 HA -0.17 0.19 1.08 -0.75 4.13 4.47 1je3A12 VAL 60 HB -0.04 -0.01 0.19 -0.04 2.12 2.22 1je3A12 VAL 60 HG13 -0.07 0.01 -0.07 -0.04 0.97 0.80 1je3A12 VAL 60 HG23 -0.04 -0.01 -0.19 -0.04 0.95 0.67 1je3A12 SER 61 H -0.21 0.57 0.33 -0.55 8.46 8.60 1je3A12 SER 61 HA -0.02 0.60 0.82 -0.75 4.49 5.13 1je3A12 SER 61 HB2 0.05 0.02 -0.16 -0.04 3.95 3.82 1je3A12 SER 61 HB3 0.04 -0.28 -0.21 -0.04 3.93 3.43 1je3A12 ASP 62 H 0.01 0.24 0.40 -0.55 8.40 8.50 1je3A12 ASP 62 HA 0.00 0.15 1.08 -0.75 4.63 5.10 1je3A12 ASP 62 HB2 0.01 0.02 0.05 -0.04 2.71 2.75 1je3A12 ASP 62 HB3 -0.00 0.16 0.19 -0.04 2.70 3.01 1je3A12 CYS 63 H 0.04 0.30 0.13 -0.55 8.50 8.42 1je3A12 CYS 63 HA 0.03 0.16 0.64 -0.75 4.58 4.66 1je3A12 CYS 63 HB2 0.04 -0.06 0.04 -0.04 2.97 2.96 1je3A12 CYS 63 HB3 0.07 0.04 -0.11 -0.04 2.97 2.92 1je3A12 PRO 64 HA 0.02 0.13 0.51 -0.51 4.44 4.60 1je3A12 PRO 64 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 1je3A12 PRO 64 HB3 0.01 0.03 0.10 -0.04 2.02 2.13 1je3A12 PRO 64 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 1je3A12 PRO 64 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 1je3A12 PRO 64 HD2 0.02 0.11 0.24 -0.04 3.68 4.01 1je3A12 PRO 64 HD3 0.02 0.15 0.15 -0.04 3.65 3.93 1je3A12 GLN 65 H 0.02 0.04 -0.12 -0.55 8.47 7.85 1je3A12 GLN 65 HA 0.00 0.18 0.47 -0.75 4.36 4.27 1je3A12 GLN 65 HB2 0.00 0.07 0.08 -0.04 2.15 2.27 1je3A12 GLN 65 HB3 -0.01 -0.43 0.19 -0.04 2.02 1.74 1je3A12 GLN 65 HG2 -0.00 0.06 0.00 -0.04 2.40 2.42 1je3A12 GLN 65 HG3 -0.01 0.05 0.04 -0.04 2.39 2.43 1je3A12 GLN 65 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.95 1je3A12 GLN 65 HE22 -0.01 0.03 0.00 -0.04 7.69 7.67 1je3A12 SER 66 H -0.01 0.05 0.14 -0.55 8.46 8.09 1je3A12 SER 66 HA -0.00 0.24 0.66 -0.75 4.49 4.64 1je3A12 SER 66 HB2 -0.00 0.06 -0.19 -0.04 3.95 3.78 1je3A12 SER 66 HB3 -0.02 0.01 -0.02 -0.04 3.93 3.86 1je3A12 ILE 67 H -0.03 -0.09 0.10 -0.55 8.25 7.69 1je3A12 ILE 67 HA -0.07 0.29 0.88 -0.75 4.18 4.53 1je3A12 ILE 67 HB -0.04 -0.03 0.01 -0.04 1.89 1.79 1je3A12 ILE 67 HG12 -0.03 -0.14 -0.17 -0.04 1.49 1.10 1je3A12 ILE 67 HG13 -0.03 0.05 -0.05 -0.04 1.21 1.14 1je3A12 ILE 67 HG23 -0.05 0.03 -0.09 -0.04 0.93 0.78 1je3A12 ILE 67 HD13 -0.04 0.06 -0.08 -0.04 0.88 0.79 1je3A12 ASN 68 H -0.03 -0.09 -0.06 -0.55 8.53 7.80 1je3A12 ASN 68 HA -0.03 0.21 0.14 -0.75 4.76 4.32 1je3A12 ASN 68 HB2 0.04 -0.05 -0.20 -0.04 2.88 2.63 1je3A12 ASN 68 HB3 0.02 -0.04 -0.32 -0.04 2.79 2.41 1je3A12 ASN 68 HD21 -0.03 0.16 -0.20 -0.04 7.03 6.92 1je3A12 ASN 68 HD22 -0.02 -0.05 -0.16 -0.04 7.74 7.47 1je3A12 ASN 69 H -0.15 -0.06 -1.30 -0.55 8.53 6.47 1je3A12 ASN 69 HA -0.65 -0.03 0.22 -0.75 4.76 3.55 1je3A12 ASN 69 HB2 -0.30 0.07 -0.06 -0.04 2.88 2.55 1je3A12 ASN 69 HB3 -0.76 -0.05 -0.12 -0.04 2.79 1.82 1je3A12 ASN 69 HD21 -0.53 -0.04 -0.12 -0.04 7.03 6.30 1je3A12 ASN 69 HD22 -0.19 0.06 -0.11 -0.04 7.74 7.46 1je3A12 ILE 70 H 0.04 0.11 0.15 -0.55 8.25 7.99 1je3A12 ILE 70 HA 0.02 0.11 0.41 -0.75 4.18 3.96 1je3A12 ILE 70 HB 0.14 0.03 0.05 -0.04 1.89 2.07 1je3A12 ILE 70 HG12 0.26 0.00 0.11 -0.04 1.49 1.82 1je3A12 ILE 70 HG13 0.14 -0.03 0.03 -0.04 1.21 1.31 1je3A12 ILE 70 HG23 0.07 -0.03 -0.03 -0.04 0.93 0.91 1je3A12 ILE 70 HD13 0.08 0.02 0.01 -0.04 0.88 0.95 1je3A12 PRO 71 HA 0.04 0.06 0.25 -0.51 4.44 4.28 1je3A12 PRO 71 HB2 -0.05 0.09 -0.22 -0.04 2.28 2.06 1je3A12 PRO 71 HB3 0.01 0.06 -0.03 -0.04 2.02 2.02 1je3A12 PRO 71 HG2 0.09 0.10 -0.06 -0.04 2.03 2.12 1je3A12 PRO 71 HG3 0.09 0.03 -0.15 -0.04 2.03 1.97 1je3A12 PRO 71 HD2 -0.33 0.04 -0.15 -0.04 3.68 3.20 1je3A12 PRO 71 HD3 0.15 0.06 0.06 -0.04 3.65 3.88 1je3A12 LEU 72 H -0.13 0.23 -0.81 -0.55 8.37 7.11 1je3A12 LEU 72 HA -0.05 0.05 0.36 -0.75 4.35 3.96 1je3A12 LEU 72 HB2 -0.15 -0.14 0.03 -0.04 1.64 1.33 1je3A12 LEU 72 HB3 -0.08 0.25 0.02 -0.04 1.64 1.79 1je3A12 LEU 72 HG -0.06 -0.04 0.05 -0.04 1.64 1.55 1je3A12 LEU 72 HD13 -0.09 -0.06 0.10 -0.04 0.93 0.85 1je3A12 LEU 72 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.75 1je3A12 ASP 73 H -0.02 0.46 -0.22 -0.55 8.40 8.07 1je3A12 ASP 73 HA 0.02 0.06 0.40 -0.75 4.63 4.35 1je3A12 ASP 73 HB2 0.03 0.14 0.14 -0.04 2.71 2.97 1je3A12 ASP 73 HB3 0.05 -0.04 -0.02 -0.04 2.70 2.64 1je3A12 ALA 74 H 0.06 0.23 -0.29 -0.55 8.40 7.86 1je3A12 ALA 74 HA 0.11 0.09 0.33 -0.75 4.34 4.11 1je3A12 ALA 74 HB3 0.27 -0.00 -0.03 -0.04 1.41 1.60 1je3A12 ARG 75 H 0.04 0.25 -0.60 -0.55 8.46 7.59 1je3A12 ARG 75 HA 0.05 -0.02 0.45 -0.75 4.34 4.07 1je3A12 ARG 75 HB2 0.01 -0.04 0.00 -0.04 1.90 1.83 1je3A12 ARG 75 HB3 -0.01 0.13 0.19 -0.04 1.80 2.06 1je3A12 ARG 75 HG2 -0.02 -0.04 -0.07 -0.04 1.67 1.49 1je3A12 ARG 75 HG3 -0.00 0.06 -0.21 -0.04 1.67 1.48 1je3A12 ARG 75 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1je3A12 ARG 75 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 1je3A12 ASN 76 H 0.01 0.46 -0.17 -0.55 8.53 8.29 1je3A12 ASN 76 HA -0.06 0.01 0.35 -0.75 4.76 4.31 1je3A12 ASN 76 HB2 -0.05 0.05 0.15 -0.04 2.88 2.98 1je3A12 ASN 76 HB3 -0.15 -0.00 0.12 -0.04 2.79 2.73 1je3A12 ASN 76 HD21 -0.15 -0.04 -0.04 -0.04 7.03 6.75 1je3A12 ASN 76 HD22 -0.26 -0.01 -0.04 -0.04 7.74 7.39 1je3A12 HIS 77 H 0.08 0.24 -0.13 -0.55 8.41 8.05 1je3A12 HIS 77 HA -0.03 0.03 0.45 -0.75 4.63 4.34 1je3A12 HIS 77 HB2 -0.06 -0.02 0.05 -0.04 3.26 3.19 1je3A12 HIS 77 HB3 -0.06 0.03 -0.04 -0.04 3.20 3.09 1je3A12 HIS 77 HD2 -0.04 0.01 -0.00 -0.04 6.97 6.90 1je3A12 HIS 77 HE1 -0.03 -0.06 -0.02 -0.04 7.75 7.61 1je3A12 GLY 78 H 0.09 0.23 -0.31 -0.55 8.43 7.90 1je3A12 GLY 78 HA2 0.06 -0.02 0.31 -0.51 4.01 3.84 1je3A12 GLY 78 HA3 0.04 0.16 0.89 -0.51 4.01 4.59 1je3A12 TYR 79 H 0.16 0.18 0.02 -0.55 8.29 8.09 1je3A12 TYR 79 HA 0.01 0.19 0.61 -0.75 4.56 4.62 1je3A12 TYR 79 HB2 0.02 0.03 0.03 -0.04 3.06 3.10 1je3A12 TYR 79 HB3 0.01 -0.15 0.03 -0.04 2.98 2.83 1je3A12 TYR 79 HD2 0.01 0.02 -0.03 -0.04 7.15 7.12 1je3A12 TYR 79 HE2 0.00 0.04 -0.06 -0.04 6.85 6.79 1je3A12 THR 80 H 0.16 0.02 0.04 -0.55 8.28 7.95 1je3A12 THR 80 HA 0.09 0.24 0.82 -0.75 4.39 4.79 1je3A12 THR 80 HB -0.05 0.26 0.39 -0.04 4.32 4.88 1je3A12 THR 80 HG23 0.03 -0.05 0.07 -0.04 1.22 1.23 1je3A12 VAL 81 H -0.07 0.24 0.24 -0.55 8.24 8.10 1je3A12 VAL 81 HA 0.01 0.21 0.95 -0.75 4.13 4.54 1je3A12 VAL 81 HB -0.03 -0.15 0.25 -0.04 2.12 2.15 1je3A12 VAL 81 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 1je3A12 VAL 81 HG23 -0.01 -0.03 -0.21 -0.04 0.95 0.66 1je3A12 LEU 82 H 0.01 0.27 0.05 -0.55 8.37 8.15 1je3A12 LEU 82 HA 0.00 0.15 1.01 -0.75 4.35 4.75 1je3A12 LEU 82 HB2 0.01 0.04 0.09 -0.04 1.64 1.75 1je3A12 LEU 82 HB3 0.01 -0.03 -0.09 -0.04 1.64 1.48 1je3A12 LEU 82 HG 0.05 0.12 -0.21 -0.04 1.64 1.56 1je3A12 LEU 82 HD13 0.03 0.02 -0.17 -0.04 0.93 0.77 1je3A12 LEU 82 HD23 0.07 -0.01 -0.41 -0.04 0.89 0.49 1je3A12 ASP 83 H 0.02 0.57 0.31 -0.55 8.40 8.76 1je3A12 ASP 83 HA 0.02 0.19 0.97 -0.75 4.63 5.06 1je3A12 ASP 83 HB2 0.02 -0.05 -0.02 -0.04 2.71 2.61 1je3A12 ASP 83 HB3 0.03 0.02 -0.00 -0.04 2.70 2.70 1je3A12 ILE 84 H 0.05 0.23 0.24 -0.55 8.25 8.22 1je3A12 ILE 84 HA 0.17 0.05 1.02 -0.75 4.18 4.67 1je3A12 ILE 84 HB 0.42 0.03 0.12 -0.04 1.89 2.41 1je3A12 ILE 84 HG12 0.09 0.04 -0.36 -0.04 1.49 1.22 1je3A12 ILE 84 HG13 0.09 0.01 -0.09 -0.04 1.21 1.18 1je3A12 ILE 84 HG23 0.04 -0.02 -0.28 -0.04 0.93 0.63 1je3A12 ILE 84 HD13 0.03 -0.00 0.01 -0.04 0.88 0.88 1je3A12 GLN 85 H 0.11 0.58 0.43 -0.55 8.47 9.04 1je3A12 GLN 85 HA 0.04 0.09 0.68 -0.75 4.36 4.41 1je3A12 GLN 85 HB2 0.01 0.01 -0.04 -0.04 2.15 2.09 1je3A12 GLN 85 HB3 -0.00 -0.00 0.03 -0.04 2.02 2.00 1je3A12 GLN 85 HG2 0.01 -0.01 0.16 -0.04 2.40 2.53 1je3A12 GLN 85 HG3 0.02 0.16 -0.16 -0.04 2.39 2.38 1je3A12 GLN 85 HE21 0.01 -0.01 -0.16 -0.04 6.97 6.77 1je3A12 GLN 85 HE22 0.00 -0.02 -0.08 -0.04 7.69 7.56 1je3A12 GLN 86 H 0.01 0.25 0.24 -0.55 8.47 8.43 1je3A12 GLN 86 HA -0.01 0.07 1.03 -0.75 4.36 4.69 1je3A12 GLN 86 HB2 0.01 0.10 -0.02 -0.04 2.15 2.20 1je3A12 GLN 86 HB3 0.03 0.04 0.05 -0.04 2.02 2.11 1je3A12 GLN 86 HG2 0.04 -0.01 -0.12 -0.04 2.40 2.27 1je3A12 GLN 86 HG3 0.02 -0.04 0.12 -0.04 2.39 2.45 1je3A12 GLN 86 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1je3A12 GLN 86 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1je3A12 ASP 87 H -0.01 0.33 0.17 -0.55 8.40 8.34 1je3A12 ASP 87 HA -0.01 0.22 0.99 -0.75 4.63 5.09 1je3A12 ASP 87 HB2 -0.02 -0.02 -0.08 -0.04 2.71 2.56 1je3A12 ASP 87 HB3 -0.01 -0.21 0.16 -0.04 2.70 2.59 1je3A12 GLY 88 H -0.01 0.02 0.10 -0.55 8.43 8.00 1je3A12 GLY 88 HA2 -0.00 0.23 0.85 -0.51 4.01 4.58 1je3A12 GLY 88 HA3 -0.00 0.04 0.41 -0.51 4.01 3.95 1je3A12 PRO 89 HA 0.00 0.14 0.46 -0.51 4.44 4.53 1je3A12 PRO 89 HB2 -0.00 0.02 0.07 -0.04 2.28 2.32 1je3A12 PRO 89 HB3 0.00 0.04 0.15 -0.04 2.02 2.17 1je3A12 PRO 89 HG2 -0.00 0.04 0.06 -0.04 2.03 2.09 1je3A12 PRO 89 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 1je3A12 PRO 89 HD2 -0.01 0.08 0.15 -0.04 3.68 3.86 1je3A12 PRO 89 HD3 -0.00 0.13 0.23 -0.04 3.65 3.96 1je3A12 THR 90 H -0.01 -0.06 -0.75 -0.55 8.28 6.91 1je3A12 THR 90 HA -0.02 0.19 0.79 -0.75 4.39 4.60 1je3A12 THR 90 HB -0.04 0.04 -0.00 -0.04 4.32 4.28 1je3A12 THR 90 HG23 -0.01 0.01 -0.34 -0.04 1.22 0.83 1je3A12 ILE 91 H -0.07 0.50 0.28 -0.55 8.25 8.40 1je3A12 ILE 91 HA -0.07 0.01 0.89 -0.75 4.18 4.26 1je3A12 ILE 91 HB 0.02 0.06 -0.11 -0.04 1.89 1.82 1je3A12 ILE 91 HG12 -0.03 -0.08 -0.15 -0.04 1.49 1.18 1je3A12 ILE 91 HG13 0.02 0.22 0.26 -0.04 1.21 1.66 1je3A12 ILE 91 HG23 -0.00 0.04 0.06 -0.04 0.93 0.99 1je3A12 ILE 91 HD13 0.22 -0.02 -0.07 -0.04 0.88 0.97 1je3A12 ARG 92 H -0.17 0.48 0.32 -0.55 8.46 8.55 1je3A12 ARG 92 HA -0.54 0.16 1.27 -0.75 4.34 4.47 1je3A12 ARG 92 HB2 -0.15 0.08 0.19 -0.04 1.90 1.99 1je3A12 ARG 92 HB3 -0.13 -0.11 -0.03 -0.04 1.80 1.49 1je3A12 ARG 92 HG2 -0.07 -0.06 -0.04 -0.04 1.67 1.47 1je3A12 ARG 92 HG3 -0.07 0.07 -0.35 -0.04 1.67 1.29 1je3A12 ARG 92 HD2 -0.04 -0.00 -0.10 -0.04 3.22 3.03 1je3A12 ARG 92 HD3 -0.05 -0.04 -0.09 -0.04 3.22 3.01 1je3A12 TYR 93 H -0.41 0.51 0.44 -0.55 8.29 8.28 1je3A12 TYR 93 HA 0.00 0.12 1.14 -0.75 4.56 5.07 1je3A12 TYR 93 HB2 0.01 -0.06 0.04 -0.04 3.06 3.01 1je3A12 TYR 93 HB3 0.01 0.11 0.18 -0.04 2.98 3.24 1je3A12 TYR 93 HD2 0.01 -0.01 -0.06 -0.04 7.15 7.05 1je3A12 TYR 93 HE2 0.01 0.04 -0.13 -0.04 6.85 6.72 1je3A12 LEU 94 H 0.13 0.82 0.42 -0.55 8.37 9.19 1je3A12 LEU 94 HA 0.06 0.17 0.80 -0.75 4.35 4.62 1je3A12 LEU 94 HB2 0.02 0.02 0.01 -0.04 1.64 1.64 1je3A12 LEU 94 HB3 0.02 -0.01 0.17 -0.04 1.64 1.79 1je3A12 LEU 94 HG 0.04 0.01 -0.09 -0.04 1.64 1.56 1je3A12 LEU 94 HD13 0.01 0.00 -0.12 -0.04 0.93 0.78 1je3A12 LEU 94 HD23 0.01 0.00 -0.30 -0.04 0.89 0.56 1je3A12 ILE 95 H 0.01 0.57 0.41 -0.55 8.25 8.69 1je3A12 ILE 95 HA -0.03 0.25 1.09 -0.75 4.18 4.73 1je3A12 ILE 95 HB -0.08 0.29 0.25 -0.04 1.89 2.31 1je3A12 ILE 95 HG12 -0.14 -0.04 -0.11 -0.04 1.49 1.16 1je3A12 ILE 95 HG13 -0.12 -0.11 -0.23 -0.04 1.21 0.71 1je3A12 ILE 95 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.74 1je3A12 ILE 95 HD13 -0.51 0.01 -0.25 -0.04 0.88 0.08 1je3A12 GLN 96 H -0.08 0.42 0.34 -0.55 8.47 8.61 1je3A12 GLN 96 HA -0.08 0.22 0.77 -0.75 4.36 4.51 1je3A12 GLN 96 HB2 -0.03 0.09 0.10 -0.04 2.15 2.27 1je3A12 GLN 96 HB3 -0.03 0.01 -0.08 -0.04 2.02 1.88 1je3A12 GLN 96 HG2 -0.02 -0.04 -0.07 -0.04 2.40 2.22 1je3A12 GLN 96 HG3 -0.03 -0.03 -0.06 -0.04 2.39 2.23 1je3A12 GLN 96 HE21 -0.02 0.02 -0.10 -0.04 6.97 6.84 1je3A12 GLN 96 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 1je3A12 LYS 97 H -0.06 0.76 0.22 -0.55 8.42 8.78 1je3A12 LYS 97 HA -0.04 0.22 0.74 -0.75 4.32 4.49 1je3A12 LYS 97 HB2 -0.14 0.03 -0.10 -0.04 1.87 1.62 1je3A12 LYS 97 HB3 -0.05 -0.38 0.21 -0.04 1.79 1.52 1je3A12 LYS 97 HG2 0.02 0.01 0.07 -0.04 1.46 1.52 1je3A12 LYS 97 HG3 0.03 0.07 0.08 -0.04 1.46 1.60 1je3A12 LYS 97 HD2 0.19 -0.04 0.00 -0.04 1.69 1.80 1je3A12 LYS 97 HD3 0.10 -0.01 0.05 -0.04 1.68 1.78 1je3A12 LYS 97 HE2 0.09 0.14 0.06 -0.04 2.99 3.24 1je3A12 LYS 97 HE3 0.09 -0.02 0.02 -0.04 2.99 3.05