============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 4 0.840 -2.383 5.384 2.751 -99.200 -91.000 HIS 12 0.900 -7.082 1.507 -0.838 -99.200 -91.000 PHE 21 1.000 -4.766 6.027 -2.779 -99.200 -91.000 TYR 33 0.840 0.083 -3.670 7.390 -99.200 -91.000 HIS 51 0.900 0.045 -7.313 6.329 -99.200 -91.000 PHE 52 1.000 -5.926 -8.824 4.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jjrA7 LYS 44 H -0.05 0.27 0.07 -0.55 8.42 8.15 1jjrA7 LYS 44 HA -0.12 -0.14 0.23 -0.75 4.32 3.54 1jjrA7 LYS 44 HB2 -0.07 0.04 0.05 -0.04 1.87 1.85 1jjrA7 LYS 44 HB3 -0.07 0.06 0.03 -0.04 1.79 1.77 1jjrA7 LYS 44 HG2 -0.10 0.08 -0.05 -0.04 1.46 1.36 1jjrA7 LYS 44 HG3 -0.21 -0.30 -0.09 -0.04 1.46 0.82 1jjrA7 LYS 44 HD2 -0.15 -0.03 0.04 -0.04 1.69 1.51 1jjrA7 LYS 44 HD3 -0.08 0.07 0.01 -0.04 1.68 1.63 1jjrA7 LYS 44 HE2 -0.14 0.03 -0.01 -0.04 2.99 2.83 1jjrA7 LYS 44 HE3 -0.31 -0.07 0.01 -0.04 2.99 2.57 1jjrA7 VAL 45 H -0.17 0.12 0.11 -0.55 8.24 7.75 1jjrA7 VAL 45 HA -0.09 0.22 0.52 -0.75 4.13 4.03 1jjrA7 VAL 45 HB -0.09 0.11 0.13 -0.04 2.12 2.23 1jjrA7 VAL 45 HG13 -0.23 -0.05 0.09 -0.04 0.97 0.74 1jjrA7 VAL 45 HG23 -0.06 -0.06 0.07 -0.04 0.95 0.85 1jjrA7 GLU 46 H -0.35 0.02 -0.11 -0.55 8.60 7.61 1jjrA7 GLU 46 HA -0.18 0.04 0.19 -0.75 4.29 3.59 1jjrA7 GLU 46 HB2 -0.07 0.05 -0.50 -0.04 2.09 1.52 1jjrA7 GLU 46 HB3 -0.04 0.11 0.18 -0.04 1.99 2.20 1jjrA7 GLU 46 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 1jjrA7 GLU 46 HG3 0.01 -0.06 0.01 -0.04 2.34 2.26 1jjrA7 TYR 47 H -0.47 -0.10 -0.24 -0.55 8.29 6.93 1jjrA7 TYR 47 HA 0.05 -0.17 0.22 -0.75 4.56 3.90 1jjrA7 TYR 47 HB2 0.02 0.23 0.08 -0.04 3.06 3.34 1jjrA7 TYR 47 HB3 0.09 -0.01 0.07 -0.04 2.98 3.09 1jjrA7 TYR 47 HD2 0.05 0.09 -0.28 -0.04 7.15 6.97 1jjrA7 TYR 47 HE2 -0.32 0.03 -0.05 -0.04 6.85 6.47 1jjrA7 SER 48 H -0.00 -0.05 -0.20 -0.55 8.46 7.66 1jjrA7 SER 48 HA -0.07 0.28 0.46 -0.75 4.49 4.42 1jjrA7 SER 48 HB2 -0.02 0.09 0.04 -0.04 3.95 4.01 1jjrA7 SER 48 HB3 -0.03 0.20 0.07 -0.04 3.93 4.13 1jjrA7 GLU 49 H 0.06 -0.22 -0.06 -0.55 8.60 7.83 1jjrA7 GLU 49 HA 0.25 0.14 0.26 -0.75 4.29 4.18 1jjrA7 GLU 49 HB2 0.28 0.43 0.39 -0.04 2.09 3.15 1jjrA7 GLU 49 HB3 0.15 -0.11 -0.18 -0.04 1.99 1.80 1jjrA7 GLU 49 HG2 0.27 -0.11 -0.29 -0.04 2.34 2.17 1jjrA7 GLU 49 HG3 0.51 0.09 0.03 -0.04 2.34 2.92 1jjrA7 GLU 50 H 0.04 0.21 0.09 -0.55 8.60 8.38 1jjrA7 GLU 50 HA -0.04 0.19 0.41 -0.75 4.29 4.11 1jjrA7 GLU 50 HB2 -0.04 0.08 0.01 -0.04 2.09 2.10 1jjrA7 GLU 50 HB3 -0.01 0.14 0.12 -0.04 1.99 2.20 1jjrA7 GLU 50 HG2 -0.01 0.17 0.10 -0.04 2.34 2.55 1jjrA7 GLU 50 HG3 -0.02 -0.41 0.21 -0.04 2.34 2.08 1jjrA7 GLU 51 H -0.06 0.02 -0.03 -0.55 8.60 7.99 1jjrA7 GLU 51 HA -0.27 0.15 0.39 -0.75 4.29 3.80 1jjrA7 GLU 51 HB2 -0.07 -0.06 0.13 -0.04 2.09 2.05 1jjrA7 GLU 51 HB3 0.01 0.02 -0.04 -0.04 1.99 1.94 1jjrA7 GLU 51 HG2 0.26 0.01 -0.00 -0.04 2.34 2.56 1jjrA7 GLU 51 HG3 -0.13 0.06 0.06 -0.04 2.34 2.29 1jjrA7 LEU 52 H -0.01 -0.10 -0.52 -0.55 8.37 7.19 1jjrA7 LEU 52 HA 0.24 0.01 0.33 -0.75 4.35 4.17 1jjrA7 LEU 52 HB2 0.15 0.22 0.08 -0.04 1.64 2.04 1jjrA7 LEU 52 HB3 0.18 0.08 -0.05 -0.04 1.64 1.81 1jjrA7 LEU 52 HG 0.21 -0.35 -0.17 -0.04 1.64 1.29 1jjrA7 LEU 52 HD13 0.31 0.06 -0.32 -0.04 0.93 0.93 1jjrA7 LEU 52 HD23 0.36 0.00 -0.05 -0.04 0.89 1.16 1jjrA7 LYS 53 H -0.07 0.90 0.01 -0.55 8.42 8.71 1jjrA7 LYS 53 HA -0.22 0.09 0.38 -0.75 4.32 3.83 1jjrA7 LYS 53 HB2 -0.22 0.05 0.20 -0.04 1.87 1.86 1jjrA7 LYS 53 HB3 -0.30 -0.02 -0.01 -0.04 1.79 1.42 1jjrA7 LYS 53 HG2 -1.12 0.03 0.05 -0.04 1.46 0.38 1jjrA7 LYS 53 HG3 -0.94 -0.03 -0.00 -0.04 1.46 0.45 1jjrA7 LYS 53 HD2 -1.92 0.03 0.02 -0.04 1.69 -0.23 1jjrA7 LYS 53 HD3 -0.56 -0.05 0.00 -0.04 1.68 1.03 1jjrA7 LYS 53 HE2 -0.36 -0.11 0.13 -0.04 2.99 2.60 1jjrA7 LYS 53 HE3 -0.74 0.13 0.09 -0.04 2.99 2.43 1jjrA7 THR 54 H -0.18 0.58 -0.18 -0.55 8.28 7.95 1jjrA7 THR 54 HA -0.08 0.03 0.41 -0.75 4.39 4.00 1jjrA7 THR 54 HB -0.22 0.05 0.11 -0.04 4.32 4.22 1jjrA7 THR 54 HG23 -0.03 -0.02 0.03 -0.04 1.22 1.17 1jjrA7 HIS 55 H -0.27 0.58 -0.22 -0.55 8.41 7.96 1jjrA7 HIS 55 HA 0.01 -0.11 0.43 -0.75 4.63 4.20 1jjrA7 HIS 55 HB2 0.08 0.25 0.22 -0.04 3.26 3.77 1jjrA7 HIS 55 HB3 0.05 -0.24 0.03 -0.04 3.20 2.99 1jjrA7 HIS 55 HD2 0.07 -0.06 -0.08 -0.04 6.97 6.86 1jjrA7 HIS 55 HE1 0.27 -0.13 -0.13 -0.04 7.75 7.71 1jjrA7 ILE 56 H 0.07 0.74 -0.05 -0.55 8.25 8.45 1jjrA7 ILE 56 HA 0.05 -0.08 0.33 -0.75 4.18 3.73 1jjrA7 ILE 56 HB 0.02 0.03 0.11 -0.04 1.89 2.01 1jjrA7 ILE 56 HG12 0.04 0.00 -0.00 -0.04 1.49 1.49 1jjrA7 ILE 56 HG13 0.06 -0.14 -0.01 -0.04 1.21 1.07 1jjrA7 ILE 56 HG23 -0.04 0.06 -0.05 -0.04 0.93 0.85 1jjrA7 ILE 56 HD13 0.10 0.06 -0.08 -0.04 0.88 0.91 1jjrA7 SER 57 H -0.02 0.48 -0.22 -0.55 8.46 8.15 1jjrA7 SER 57 HA -0.01 0.02 0.36 -0.75 4.49 4.10 1jjrA7 SER 57 HB2 -0.03 0.14 0.25 -0.04 3.95 4.27 1jjrA7 SER 57 HB3 -0.02 -0.04 0.05 -0.04 3.93 3.89 1jjrA7 LYS 58 H 0.01 0.31 0.07 -0.55 8.42 8.26 1jjrA7 LYS 58 HA 0.00 0.05 0.45 -0.75 4.32 4.06 1jjrA7 LYS 58 HB2 0.03 -0.14 0.15 -0.04 1.87 1.86 1jjrA7 LYS 58 HB3 0.00 -0.01 0.02 -0.04 1.79 1.77 1jjrA7 LYS 58 HG2 0.01 0.01 0.05 -0.04 1.46 1.48 1jjrA7 LYS 58 HG3 0.01 0.05 0.14 -0.04 1.46 1.62 1jjrA7 LYS 58 HD2 0.04 -0.05 0.01 -0.04 1.69 1.65 1jjrA7 LYS 58 HD3 0.02 -0.01 0.01 -0.04 1.68 1.65 1jjrA7 LYS 58 HE2 0.01 0.03 0.04 -0.04 2.99 3.02 1jjrA7 LYS 58 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.92 1jjrA7 GLY 59 H 0.03 0.29 0.08 -0.55 8.43 8.28 1jjrA7 GLY 59 HA2 0.01 0.05 0.27 -0.51 4.01 3.83 1jjrA7 GLY 59 HA3 -0.01 0.23 0.95 -0.51 4.01 4.67 1jjrA7 THR 60 H 0.01 0.22 0.25 -0.55 8.28 8.21 1jjrA7 THR 60 HA -0.14 0.25 0.76 -0.75 4.39 4.51 1jjrA7 THR 60 HB -0.28 -0.05 0.08 -0.04 4.32 4.03 1jjrA7 THR 60 HG23 -0.08 0.03 -0.05 -0.04 1.22 1.08 1jjrA7 LEU 61 H -0.01 0.26 -0.16 -0.55 8.37 7.91 1jjrA7 LEU 61 HA -0.16 0.03 0.36 -0.75 4.35 3.83 1jjrA7 LEU 61 HB2 0.12 0.01 -0.15 -0.04 1.64 1.59 1jjrA7 LEU 61 HB3 0.05 0.07 -0.16 -0.04 1.64 1.56 1jjrA7 LEU 61 HG 0.36 -0.05 0.03 -0.04 1.64 1.94 1jjrA7 LEU 61 HD13 0.14 0.02 -0.08 -0.04 0.93 0.97 1jjrA7 LEU 61 HD23 0.14 -0.01 0.02 -0.04 0.89 0.99 1jjrA7 GLY 62 H -0.09 0.16 -0.65 -0.55 8.43 7.30 1jjrA7 GLY 62 HA2 -0.04 0.13 0.60 -0.51 4.01 4.18 1jjrA7 GLY 62 HA3 -0.05 0.03 0.23 -0.51 4.01 3.71 1jjrA7 LYS 63 H -0.33 0.31 -0.53 -0.55 8.42 7.32 1jjrA7 LYS 63 HA -0.14 0.15 0.72 -0.75 4.32 4.30 1jjrA7 LYS 63 HB2 -0.42 0.19 0.19 -0.04 1.87 1.79 1jjrA7 LYS 63 HB3 -0.53 -0.08 0.03 -0.04 1.79 1.18 1jjrA7 LYS 63 HG2 -0.17 -0.04 -0.00 -0.04 1.46 1.21 1jjrA7 LYS 63 HG3 -0.12 0.02 0.05 -0.04 1.46 1.37 1jjrA7 LYS 63 HD2 -0.16 -0.01 0.02 -0.04 1.69 1.49 1jjrA7 LYS 63 HD3 -0.13 -0.03 0.01 -0.04 1.68 1.49 1jjrA7 LYS 63 HE2 -0.07 0.02 -0.02 -0.04 2.99 2.88 1jjrA7 LYS 63 HE3 -0.07 -0.03 -0.01 -0.04 2.99 2.85 1jjrA7 PHE 64 H -0.75 0.08 0.03 -0.55 8.34 7.15 1jjrA7 PHE 64 HA -0.01 -0.01 0.34 -0.75 4.62 4.19 1jjrA7 PHE 64 HB2 -0.04 0.07 -0.01 -0.04 3.15 3.13 1jjrA7 PHE 64 HB3 0.01 -0.12 0.06 -0.04 3.06 2.97 1jjrA7 PHE 64 HD2 -0.01 0.04 0.00 -0.04 7.28 7.27 1jjrA7 PHE 64 HE2 -0.26 -0.01 -0.03 -0.04 7.38 7.04 1jjrA7 PHE 64 HZ -0.09 -0.01 -0.03 -0.04 7.32 7.15 1jjrA7 THR 65 H 0.16 0.01 0.13 -0.55 8.28 8.03 1jjrA7 THR 65 HA 0.04 0.25 0.47 -0.75 4.39 4.39 1jjrA7 THR 65 HB 0.03 -0.07 0.25 -0.04 4.32 4.49 1jjrA7 THR 65 HG23 0.05 0.05 0.08 -0.04 1.22 1.35 1jjrA7 VAL 66 H 0.02 0.21 0.17 -0.55 8.24 8.10 1jjrA7 VAL 66 HA -0.00 0.08 0.54 -0.75 4.13 3.99 1jjrA7 VAL 66 HB 0.00 0.05 0.17 -0.04 2.12 2.31 1jjrA7 VAL 66 HG13 -0.01 0.02 -0.20 -0.04 0.97 0.73 1jjrA7 VAL 66 HG23 0.00 -0.00 -0.04 -0.04 0.95 0.87 1jjrA7 PRO 67 HA -0.01 0.13 0.30 -0.51 4.44 4.35 1jjrA7 PRO 67 HB2 0.01 0.00 -0.05 -0.04 2.28 2.20 1jjrA7 PRO 67 HB3 0.00 0.11 0.06 -0.04 2.02 2.15 1jjrA7 PRO 67 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 1jjrA7 PRO 67 HG3 0.00 0.12 0.08 -0.04 2.03 2.20 1jjrA7 PRO 67 HD2 0.01 -0.05 0.16 -0.04 3.68 3.76 1jjrA7 PRO 67 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 1jjrA7 MET 68 H -0.01 0.02 -0.79 -0.55 8.47 7.15 1jjrA7 MET 68 HA -0.04 0.14 0.50 -0.75 4.52 4.37 1jjrA7 MET 68 HB2 0.04 0.07 -0.06 -0.04 2.15 2.16 1jjrA7 MET 68 HB3 -0.10 0.01 -0.05 -0.04 2.03 1.85 1jjrA7 MET 68 HG2 0.02 -0.02 -0.12 -0.04 2.63 2.46 1jjrA7 MET 68 HG3 0.07 -0.09 0.01 -0.04 2.56 2.50 1jjrA7 MET 68 HE3 -0.47 -0.00 -0.01 -0.04 2.10 1.58 1jjrA7 LEU 69 H -0.06 0.38 -0.13 -0.55 8.37 8.02 1jjrA7 LEU 69 HA -0.26 0.02 0.36 -0.75 4.35 3.72 1jjrA7 LEU 69 HB2 -0.03 0.04 0.20 -0.04 1.64 1.80 1jjrA7 LEU 69 HB3 -0.04 -0.13 -0.03 -0.04 1.64 1.41 1jjrA7 LEU 69 HG 0.06 0.09 -0.05 -0.04 1.64 1.69 1jjrA7 LEU 69 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 1jjrA7 LEU 69 HD23 0.04 0.01 -0.01 -0.04 0.89 0.88 1jjrA7 LYS 70 H -0.08 0.94 -0.18 -0.55 8.42 8.54 1jjrA7 LYS 70 HA -0.04 -0.04 0.24 -0.75 4.32 3.72 1jjrA7 LYS 70 HB2 -0.04 0.09 -0.05 -0.04 1.87 1.84 1jjrA7 LYS 70 HB3 -0.02 0.04 -0.12 -0.04 1.79 1.65 1jjrA7 LYS 70 HG2 -0.02 -0.16 -0.09 -0.04 1.46 1.15 1jjrA7 LYS 70 HG3 -0.01 -0.05 -0.29 -0.04 1.46 1.07 1jjrA7 LYS 70 HD2 -0.01 0.05 -0.05 -0.04 1.69 1.64 1jjrA7 LYS 70 HD3 -0.01 -0.13 -0.11 -0.04 1.68 1.40 1jjrA7 LYS 70 HE2 -0.01 -0.06 -0.14 -0.04 2.99 2.75 1jjrA7 LYS 70 HE3 -0.01 0.02 -0.08 -0.04 2.99 2.88 1jjrA7 GLU 71 H -0.13 0.28 -0.52 -0.55 8.60 7.68 1jjrA7 GLU 71 HA -0.01 0.05 0.33 -0.75 4.29 3.90 1jjrA7 GLU 71 HB2 -0.08 0.20 0.17 -0.04 2.09 2.35 1jjrA7 GLU 71 HB3 0.17 -0.01 -0.07 -0.04 1.99 2.04 1jjrA7 GLU 71 HG2 0.12 -0.02 -0.01 -0.04 2.34 2.39 1jjrA7 GLU 71 HG3 0.04 -0.00 0.04 -0.04 2.34 2.37 1jjrA7 ALA 72 H -0.40 0.26 -0.14 -0.55 8.40 7.57 1jjrA7 ALA 72 HA 0.08 0.23 0.44 -0.75 4.34 4.33 1jjrA7 ALA 72 HB3 -0.07 -0.01 0.08 -0.04 1.41 1.37 1jjrA7 CYS 73 H -0.04 0.51 -0.18 -0.55 8.50 8.24 1jjrA7 CYS 73 HA 0.08 0.02 0.36 -0.75 4.58 4.29 1jjrA7 CYS 73 HB2 -0.01 0.12 -0.00 -0.04 2.97 3.03 1jjrA7 CYS 73 HB3 0.02 -0.07 -0.18 -0.04 2.97 2.70 1jjrA7 ARG 74 H -0.00 0.77 -0.18 -0.55 8.46 8.50 1jjrA7 ARG 74 HA 0.01 -0.02 0.41 -0.75 4.34 3.99 1jjrA7 ARG 74 HB2 -0.00 0.19 0.11 -0.04 1.90 2.15 1jjrA7 ARG 74 HB3 0.00 0.03 -0.02 -0.04 1.80 1.77 1jjrA7 ARG 74 HG2 0.01 -0.02 0.07 -0.04 1.67 1.69 1jjrA7 ARG 74 HG3 0.00 -0.04 -0.02 -0.04 1.67 1.57 1jjrA7 ARG 74 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 1jjrA7 ARG 74 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 1jjrA7 ALA 75 H 0.00 0.47 -0.24 -0.55 8.40 8.09 1jjrA7 ALA 75 HA -0.05 0.01 0.49 -0.75 4.34 4.05 1jjrA7 ALA 75 HB3 -0.12 0.03 0.14 -0.04 1.41 1.41 1jjrA7 TYR 76 H 0.07 0.46 -0.03 -0.55 8.29 8.24 1jjrA7 TYR 76 HA -0.01 0.12 0.61 -0.75 4.56 4.52 1jjrA7 TYR 76 HB2 -0.05 0.02 0.10 -0.04 3.06 3.09 1jjrA7 TYR 76 HB3 -0.01 -0.03 -0.01 -0.04 2.98 2.89 1jjrA7 TYR 76 HD2 -0.06 -0.00 0.02 -0.04 7.15 7.07 1jjrA7 TYR 76 HE2 -0.10 -0.09 -0.02 -0.04 6.85 6.59 1jjrA7 GLY 77 H 0.08 0.32 -0.34 -0.55 8.43 7.95 1jjrA7 GLY 77 HA2 0.05 -0.02 0.35 -0.51 4.01 3.87 1jjrA7 GLY 77 HA3 0.06 0.07 0.38 -0.51 4.01 4.01 1jjrA7 LEU 78 H 0.08 0.27 -0.05 -0.55 8.37 8.13 1jjrA7 LEU 78 HA 0.06 0.25 0.54 -0.75 4.35 4.44 1jjrA7 LEU 78 HB2 0.05 -0.17 0.04 -0.04 1.64 1.51 1jjrA7 LEU 78 HB3 0.04 0.02 0.15 -0.04 1.64 1.81 1jjrA7 LEU 78 HG 0.13 0.06 -0.27 -0.04 1.64 1.52 1jjrA7 LEU 78 HD13 0.03 -0.04 -0.25 -0.04 0.93 0.62 1jjrA7 LEU 78 HD23 0.07 0.11 -0.02 -0.04 0.89 1.01 1jjrA7 LYS 79 H 0.04 0.12 -0.72 -0.55 8.42 7.30 1jjrA7 LYS 79 HA 0.02 0.04 0.22 -0.75 4.32 3.85 1jjrA7 LYS 79 HB2 0.02 0.03 -0.13 -0.04 1.87 1.74 1jjrA7 LYS 79 HB3 0.02 0.21 -0.07 -0.04 1.79 1.91 1jjrA7 LYS 79 HG2 0.01 0.00 0.15 -0.04 1.46 1.58 1jjrA7 LYS 79 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 1jjrA7 LYS 79 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1jjrA7 LYS 79 HD3 0.01 0.02 -0.08 -0.04 1.68 1.59 1jjrA7 LYS 79 HE2 0.01 0.01 0.04 -0.04 2.99 3.00 1jjrA7 LYS 79 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1jjrA7 SER 80 H 0.02 -0.11 -0.85 -0.55 8.46 6.97 1jjrA7 SER 80 HA 0.01 0.13 0.37 -0.75 4.49 4.25 1jjrA7 SER 80 HB2 0.02 0.02 -0.05 -0.04 3.95 3.90 1jjrA7 SER 80 HB3 0.01 -0.17 -0.03 -0.04 3.93 3.69 1jjrA7 GLY 81 H 0.00 -0.04 -0.09 -0.55 8.43 7.75 1jjrA7 GLY 81 HA2 -0.01 -0.11 0.24 -0.51 4.01 3.63 1jjrA7 GLY 81 HA3 -0.00 0.25 0.62 -0.51 4.01 4.37 1jjrA7 LEU 82 H -0.00 -0.08 -0.11 -0.55 8.37 7.64 1jjrA7 LEU 82 HA 0.00 0.22 0.52 -0.75 4.35 4.34 1jjrA7 LEU 82 HB2 0.00 -0.12 -0.18 -0.04 1.64 1.30 1jjrA7 LEU 82 HB3 0.00 -0.00 0.03 -0.04 1.64 1.63 1jjrA7 LEU 82 HG 0.00 0.37 0.09 -0.04 1.64 2.07 1jjrA7 LEU 82 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 1jjrA7 LEU 82 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1jjrA7 LYS 83 H 0.00 0.06 0.09 -0.55 8.42 8.02 1jjrA7 LYS 83 HA 0.00 0.25 0.64 -0.75 4.32 4.45 1jjrA7 LYS 83 HB2 0.00 0.07 0.14 -0.04 1.87 2.04 1jjrA7 LYS 83 HB3 0.00 -0.26 0.17 -0.04 1.79 1.67 1jjrA7 LYS 83 HG2 0.00 0.08 0.05 -0.04 1.46 1.55 1jjrA7 LYS 83 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 1jjrA7 LYS 83 HD2 0.00 -0.13 -0.25 -0.04 1.69 1.27 1jjrA7 LYS 83 HD3 0.00 0.06 0.02 -0.04 1.68 1.72 1jjrA7 LYS 83 HE2 0.00 0.05 0.00 -0.04 2.99 3.00 1jjrA7 LYS 83 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 1jjrA7 LYS 84 H 0.00 -0.08 0.02 -0.55 8.42 7.81 1jjrA7 LYS 84 HA 0.00 0.09 0.31 -0.75 4.32 3.97 1jjrA7 LYS 84 HB2 0.00 0.34 0.27 -0.04 1.87 2.44 1jjrA7 LYS 84 HB3 -0.00 -0.13 -0.05 -0.04 1.79 1.58 1jjrA7 LYS 84 HG2 -0.00 -0.01 -0.20 -0.04 1.46 1.20 1jjrA7 LYS 84 HG3 0.00 0.04 -0.07 -0.04 1.46 1.39 1jjrA7 LYS 84 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.60 1jjrA7 LYS 84 HD3 -0.01 0.15 -0.02 -0.04 1.68 1.76 1jjrA7 LYS 84 HE2 0.01 -0.07 0.05 -0.04 2.99 2.93 1jjrA7 LYS 84 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1jjrA7 GLN 85 H -0.00 0.28 0.11 -0.55 8.47 8.31 1jjrA7 GLN 85 HA -0.00 0.15 0.38 -0.75 4.36 4.13 1jjrA7 GLN 85 HB2 -0.00 0.06 0.16 -0.04 2.15 2.32 1jjrA7 GLN 85 HB3 0.00 0.02 -0.00 -0.04 2.02 2.00 1jjrA7 GLN 85 HG2 0.00 -0.01 0.02 -0.04 2.40 2.37 1jjrA7 GLN 85 HG3 -0.00 0.04 0.09 -0.04 2.39 2.48 1jjrA7 GLN 85 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.86 1jjrA7 GLN 85 HE22 -0.00 0.05 0.00 -0.04 7.69 7.70 1jjrA7 GLU 86 H 0.00 -0.10 -0.47 -0.55 8.60 7.48 1jjrA7 GLU 86 HA 0.00 0.15 0.34 -0.75 4.29 4.04 1jjrA7 GLU 86 HB2 0.00 -0.22 0.09 -0.04 2.09 1.92 1jjrA7 GLU 86 HB3 0.00 -0.01 -0.08 -0.04 1.99 1.87 1jjrA7 GLU 86 HG2 0.00 0.11 -0.01 -0.04 2.34 2.41 1jjrA7 GLU 86 HG3 0.00 0.06 0.05 -0.04 2.34 2.41 1jjrA7 LEU 87 H 0.00 0.51 -0.23 -0.55 8.37 8.10 1jjrA7 LEU 87 HA 0.01 0.00 0.38 -0.75 4.35 3.99 1jjrA7 LEU 87 HB2 -0.00 0.17 0.08 -0.04 1.64 1.85 1jjrA7 LEU 87 HB3 -0.01 0.05 -0.07 -0.04 1.64 1.57 1jjrA7 LEU 87 HG -0.00 -0.29 0.02 -0.04 1.64 1.33 1jjrA7 LEU 87 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1jjrA7 LEU 87 HD23 -0.02 0.06 -0.34 -0.04 0.89 0.55 1jjrA7 LEU 88 H 0.01 0.20 -0.20 -0.55 8.37 7.84 1jjrA7 LEU 88 HA 0.03 0.02 0.29 -0.75 4.35 3.93 1jjrA7 LEU 88 HB2 0.01 0.24 0.19 -0.04 1.64 2.04 1jjrA7 LEU 88 HB3 0.02 0.01 -0.07 -0.04 1.64 1.56 1jjrA7 LEU 88 HG 0.01 -0.01 -0.04 -0.04 1.64 1.56 1jjrA7 LEU 88 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1jjrA7 LEU 88 HD23 0.01 0.05 -0.40 -0.04 0.89 0.51 1jjrA7 GLU 89 H 0.01 0.37 -0.19 -0.55 8.60 8.25 1jjrA7 GLU 89 HA 0.02 0.02 0.34 -0.75 4.29 3.91 1jjrA7 GLU 89 HB2 0.01 0.12 0.13 -0.04 2.09 2.31 1jjrA7 GLU 89 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 1jjrA7 GLU 89 HG2 0.01 -0.02 0.02 -0.04 2.34 2.30 1jjrA7 GLU 89 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1jjrA7 ALA 90 H 0.02 0.36 -0.19 -0.55 8.40 8.04 1jjrA7 ALA 90 HA 0.02 0.06 0.36 -0.75 4.34 4.02 1jjrA7 ALA 90 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1jjrA7 LEU 91 H 0.03 0.51 -0.16 -0.55 8.37 8.20 1jjrA7 LEU 91 HA -0.02 0.05 0.40 -0.75 4.35 4.02 1jjrA7 LEU 91 HB2 0.05 0.07 0.13 -0.04 1.64 1.85 1jjrA7 LEU 91 HB3 0.08 -0.05 -0.09 -0.04 1.64 1.55 1jjrA7 LEU 91 HG 0.05 -0.01 -0.09 -0.04 1.64 1.55 1jjrA7 LEU 91 HD13 0.05 -0.04 -0.10 -0.04 0.93 0.80 1jjrA7 LEU 91 HD23 0.14 -0.01 -0.07 -0.04 0.89 0.90 1jjrA7 THR 92 H 0.04 1.01 0.05 -0.55 8.28 8.83 1jjrA7 THR 92 HA 0.08 -0.01 0.26 -0.75 4.39 3.97 1jjrA7 THR 92 HB 0.03 0.11 0.04 -0.04 4.32 4.47 1jjrA7 THR 92 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.06 1jjrA7 LYS 93 H 0.03 0.74 -0.00 -0.55 8.42 8.63 1jjrA7 LYS 93 HA 0.00 0.20 0.41 -0.75 4.32 4.17 1jjrA7 LYS 93 HB2 -0.02 -0.05 0.07 -0.04 1.87 1.83 1jjrA7 LYS 93 HB3 0.00 -0.08 0.11 -0.04 1.79 1.78 1jjrA7 LYS 93 HG2 0.01 0.05 0.19 -0.04 1.46 1.67 1jjrA7 LYS 93 HG3 0.00 0.11 -0.08 -0.04 1.46 1.45 1jjrA7 LYS 93 HD2 -0.01 -0.08 -0.02 -0.04 1.69 1.54 1jjrA7 LYS 93 HD3 0.01 -0.08 0.02 -0.04 1.68 1.58 1jjrA7 LYS 93 HE2 -0.03 0.07 -0.10 -0.04 2.99 2.88 1jjrA7 LYS 93 HE3 -0.04 -0.04 -0.07 -0.04 2.99 2.80 1jjrA7 HIS 94 H 0.06 0.26 -0.77 -0.55 8.41 7.41 1jjrA7 HIS 94 HA -0.18 0.01 0.50 -0.75 4.63 4.21 1jjrA7 HIS 94 HB2 -0.27 0.09 0.16 -0.04 3.26 3.19 1jjrA7 HIS 94 HB3 -0.24 0.05 0.07 -0.04 3.20 3.04 1jjrA7 HIS 94 HD2 -0.36 0.01 0.02 -0.04 6.97 6.60 1jjrA7 HIS 94 HE1 -0.06 -0.06 0.05 -0.04 7.75 7.63 1jjrA7 PHE 95 H 0.13 0.72 -0.19 -0.55 8.34 8.45 1jjrA7 PHE 95 HA 0.01 0.08 0.63 -0.75 4.62 4.58 1jjrA7 PHE 95 HB2 0.05 -0.02 -0.16 -0.04 3.15 2.98 1jjrA7 PHE 95 HB3 0.03 -0.08 0.19 -0.04 3.06 3.16 1jjrA7 PHE 95 HD2 0.05 -0.02 -0.01 -0.04 7.28 7.26 1jjrA7 PHE 95 HE2 0.06 -0.06 -0.01 -0.04 7.38 7.33 1jjrA7 PHE 95 HZ 0.05 -0.05 0.00 -0.04 7.32 7.28 1jjrA7 GLN 96 H 0.05 0.37 -0.14 -0.55 8.47 8.21 1jjrA7 GLN 96 HA 0.08 -0.08 0.48 -0.75 4.36 4.08 1jjrA7 GLN 96 HB2 0.08 0.05 -0.36 -0.04 2.15 1.88 1jjrA7 GLN 96 HB3 0.04 -0.10 -0.17 -0.04 2.02 1.75 1jjrA7 GLN 96 HG2 0.06 -0.01 0.15 -0.04 2.40 2.56 1jjrA7 GLN 96 HG3 0.05 -0.01 0.00 -0.04 2.39 2.39 1jjrA7 GLN 96 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 1jjrA7 GLN 96 HE22 0.02 -0.04 -0.06 -0.04 7.69 7.57 1jjrA7 ASP 97 H 0.04 0.06 -0.00 -0.55 8.40 7.94 1jjrA7 ASP 97 HA 0.01 0.02 0.18 -0.75 4.63 4.09 1jjrA7 ASP 97 HB2 0.00 0.26 0.07 -0.04 2.71 3.00 1jjrA7 ASP 97 HB3 0.00 -0.02 0.06 -0.04 2.70 2.70