============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 31 1.000 -2.170 -11.777 0.158 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwaA4 GLY 41 HA2 -0.00 -0.04 0.12 -0.51 4.01 3.58 2jwaA4 GLY 41 HA3 -0.00 -0.07 0.19 -0.51 4.01 3.62 2jwaA4 CYS 42 H -0.00 0.18 0.11 -0.55 8.50 8.25 2jwaA4 CYS 42 HA -0.00 0.15 0.59 -0.75 4.58 4.57 2jwaA4 CYS 42 HB2 -0.00 -0.09 -0.16 -0.04 2.97 2.68 2jwaA4 CYS 42 HB3 -0.00 0.06 -0.05 -0.04 2.97 2.94 2jwaA4 PRO 43 HA -0.00 0.04 0.45 -0.51 4.44 4.42 2jwaA4 PRO 43 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.24 2jwaA4 PRO 43 HB3 -0.00 0.03 0.08 -0.04 2.02 2.10 2jwaA4 PRO 43 HG2 -0.00 0.02 0.15 -0.04 2.03 2.16 2jwaA4 PRO 43 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 2jwaA4 PRO 43 HD2 -0.00 0.11 0.22 -0.04 3.68 3.97 2jwaA4 PRO 43 HD3 -0.00 0.16 0.16 -0.04 3.65 3.93 2jwaA4 ALA 44 H -0.00 0.23 0.15 -0.55 8.40 8.24 2jwaA4 ALA 44 HA -0.00 0.07 0.70 -0.75 4.34 4.35 2jwaA4 ALA 44 HB3 -0.00 0.03 -0.14 -0.04 1.41 1.25 2jwaA4 GLU 45 H -0.00 0.12 0.08 -0.55 8.60 8.25 2jwaA4 GLU 45 HA -0.00 0.19 0.76 -0.75 4.29 4.49 2jwaA4 GLU 45 HB2 -0.00 -0.03 0.14 -0.04 2.09 2.16 2jwaA4 GLU 45 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.96 2jwaA4 GLU 45 HG2 -0.00 0.02 -0.07 -0.04 2.34 2.26 2jwaA4 GLU 45 HG3 -0.00 0.01 -0.02 -0.04 2.34 2.29 2jwaA4 GLN 46 H -0.00 0.06 0.08 -0.55 8.47 8.06 2jwaA4 GLN 46 HA -0.00 0.17 0.81 -0.75 4.36 4.58 2jwaA4 GLN 46 HB2 -0.00 -0.02 0.18 -0.04 2.15 2.27 2jwaA4 GLN 46 HB3 -0.00 0.02 0.02 -0.04 2.02 2.01 2jwaA4 GLN 46 HG2 -0.00 0.06 -0.06 -0.04 2.40 2.36 2jwaA4 GLN 46 HG3 -0.00 -0.01 -0.01 -0.04 2.39 2.32 2jwaA4 GLN 46 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 2jwaA4 GLN 46 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 2jwaA4 ARG 47 H -0.00 0.31 0.05 -0.55 8.46 8.27 2jwaA4 ARG 47 HA -0.00 0.10 0.64 -0.75 4.34 4.33 2jwaA4 ARG 47 HB2 -0.00 0.04 -0.29 -0.04 1.90 1.61 2jwaA4 ARG 47 HB3 -0.00 -0.02 -0.16 -0.04 1.80 1.58 2jwaA4 ARG 47 HG2 -0.00 0.19 0.05 -0.04 1.67 1.87 2jwaA4 ARG 47 HG3 -0.00 0.00 -0.17 -0.04 1.67 1.46 2jwaA4 ARG 47 HD2 -0.00 -0.03 -0.13 -0.04 3.22 3.02 2jwaA4 ARG 47 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.17 2jwaA4 ALA 48 H -0.00 0.19 0.04 -0.55 8.40 8.09 2jwaA4 ALA 48 HA -0.00 0.08 0.53 -0.75 4.34 4.20 2jwaA4 ALA 48 HB3 -0.00 0.02 0.16 -0.04 1.41 1.54 2jwaA4 SER 49 H -0.00 0.46 0.15 -0.55 8.46 8.52 2jwaA4 SER 49 HA -0.00 0.17 0.85 -0.75 4.49 4.76 2jwaA4 SER 49 HB2 -0.00 0.04 0.15 -0.04 3.95 4.11 2jwaA4 SER 49 HB3 -0.00 -0.04 0.08 -0.04 3.93 3.93 2jwaA4 PRO 50 HA -0.00 0.14 0.49 -0.51 4.44 4.56 2jwaA4 PRO 50 HB2 -0.00 0.04 -0.00 -0.04 2.28 2.27 2jwaA4 PRO 50 HB3 -0.00 0.08 0.11 -0.04 2.02 2.16 2jwaA4 PRO 50 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 2jwaA4 PRO 50 HG3 -0.00 0.10 0.04 -0.04 2.03 2.13 2jwaA4 PRO 50 HD2 -0.00 0.21 0.03 -0.04 3.68 3.88 2jwaA4 PRO 50 HD3 -0.00 0.10 -0.16 -0.04 3.65 3.54 2jwaA4 LEU 51 H -0.00 0.21 -0.10 -0.55 8.37 7.93 2jwaA4 LEU 51 HA -0.00 0.05 0.37 -0.75 4.35 4.02 2jwaA4 LEU 51 HB2 -0.00 0.02 0.08 -0.04 1.64 1.69 2jwaA4 LEU 51 HB3 -0.00 0.06 -0.08 -0.04 1.64 1.57 2jwaA4 LEU 51 HG -0.00 -0.01 0.05 -0.04 1.64 1.64 2jwaA4 LEU 51 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 2jwaA4 LEU 51 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 2jwaA4 THR 52 H -0.00 0.21 -0.56 -0.55 8.28 7.38 2jwaA4 THR 52 HA -0.00 0.03 0.33 -0.75 4.39 3.99 2jwaA4 THR 52 HB -0.00 0.10 0.05 -0.04 4.32 4.43 2jwaA4 THR 52 HG23 -0.00 -0.00 0.03 -0.04 1.22 1.21 2jwaA4 SER 53 H -0.00 0.49 -0.34 -0.55 8.46 8.06 2jwaA4 SER 53 HA -0.00 0.07 0.48 -0.75 4.49 4.28 2jwaA4 SER 53 HB2 -0.00 0.21 0.25 -0.04 3.95 4.37 2jwaA4 SER 53 HB3 -0.00 -0.02 0.05 -0.04 3.93 3.92 2jwaA4 ILE 54 H -0.00 0.25 0.03 -0.55 8.25 7.99 2jwaA4 ILE 54 HA -0.00 0.03 0.39 -0.75 4.18 3.84 2jwaA4 ILE 54 HB -0.00 0.08 0.15 -0.04 1.89 2.08 2jwaA4 ILE 54 HG12 -0.00 0.01 0.10 -0.04 1.49 1.56 2jwaA4 ILE 54 HG13 -0.00 0.01 0.04 -0.04 1.21 1.22 2jwaA4 ILE 54 HG23 -0.00 0.00 -0.03 -0.04 0.93 0.86 2jwaA4 ILE 54 HD13 -0.00 0.00 0.02 -0.04 0.88 0.86 2jwaA4 ILE 55 H -0.00 0.54 -0.25 -0.55 8.25 7.99 2jwaA4 ILE 55 HA -0.00 0.03 0.46 -0.75 4.18 3.91 2jwaA4 ILE 55 HB -0.00 0.08 0.08 -0.04 1.89 2.01 2jwaA4 ILE 55 HG12 -0.00 -0.02 -0.00 -0.04 1.49 1.42 2jwaA4 ILE 55 HG13 -0.00 0.13 0.03 -0.04 1.21 1.33 2jwaA4 ILE 55 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.84 2jwaA4 ILE 55 HD13 -0.00 -0.02 -0.11 -0.04 0.88 0.71 2jwaA4 SER 56 H -0.00 0.56 -0.08 -0.55 8.46 8.39 2jwaA4 SER 56 HA -0.00 -0.00 0.46 -0.75 4.49 4.19 2jwaA4 SER 56 HB2 -0.00 -0.07 0.11 -0.04 3.95 3.95 2jwaA4 SER 56 HB3 -0.00 0.18 0.23 -0.04 3.93 4.30 2jwaA4 ALA 57 H -0.00 0.74 -0.10 -0.55 8.40 8.49 2jwaA4 ALA 57 HA -0.00 0.01 0.45 -0.75 4.34 4.05 2jwaA4 ALA 57 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 2jwaA4 VAL 58 H -0.00 0.54 -0.11 -0.55 8.24 8.12 2jwaA4 VAL 58 HA -0.00 -0.01 0.40 -0.75 4.13 3.77 2jwaA4 VAL 58 HB -0.00 0.12 0.20 -0.04 2.12 2.40 2jwaA4 VAL 58 HG13 0.00 -0.02 -0.03 -0.04 0.97 0.87 2jwaA4 VAL 58 HG23 0.00 -0.02 0.09 -0.04 0.95 0.97 2jwaA4 VAL 59 H -0.00 0.54 -0.17 -0.55 8.24 8.07 2jwaA4 VAL 59 HA -0.00 0.00 0.41 -0.75 4.13 3.79 2jwaA4 VAL 59 HB -0.00 0.14 0.18 -0.04 2.12 2.39 2jwaA4 VAL 59 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 2jwaA4 VAL 59 HG23 -0.00 0.02 0.06 -0.04 0.95 0.98 2jwaA4 GLY 60 H -0.00 0.52 -0.13 -0.55 8.43 8.27 2jwaA4 GLY 60 HA2 -0.00 0.01 0.45 -0.51 4.01 3.95 2jwaA4 GLY 60 HA3 -0.00 0.08 0.36 -0.51 4.01 3.94 2jwaA4 ILE 61 H -0.00 0.69 -0.02 -0.55 8.25 8.37 2jwaA4 ILE 61 HA -0.00 -0.01 0.45 -0.75 4.18 3.87 2jwaA4 ILE 61 HB 0.00 0.10 0.12 -0.04 1.89 2.07 2jwaA4 ILE 61 HG12 -0.00 -0.06 0.05 -0.04 1.49 1.44 2jwaA4 ILE 61 HG13 -0.00 0.20 0.13 -0.04 1.21 1.50 2jwaA4 ILE 61 HG23 0.00 -0.02 0.01 -0.04 0.93 0.88 2jwaA4 ILE 61 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.77 2jwaA4 LEU 62 H -0.00 0.52 -0.31 -0.55 8.37 8.04 2jwaA4 LEU 62 HA 0.00 0.00 0.50 -0.75 4.35 4.10 2jwaA4 LEU 62 HB2 0.00 0.22 0.16 -0.04 1.64 1.98 2jwaA4 LEU 62 HB3 0.00 0.06 0.14 -0.04 1.64 1.81 2jwaA4 LEU 62 HG 0.00 -0.01 -0.00 -0.04 1.64 1.59 2jwaA4 LEU 62 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.77 2jwaA4 LEU 62 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 2jwaA4 LEU 63 H -0.00 0.66 0.03 -0.55 8.37 8.51 2jwaA4 LEU 63 HA 0.00 0.01 0.43 -0.75 4.35 4.03 2jwaA4 LEU 63 HB2 -0.00 0.15 0.19 -0.04 1.64 1.94 2jwaA4 LEU 63 HB3 -0.01 0.04 0.07 -0.04 1.64 1.71 2jwaA4 LEU 63 HG -0.00 -0.02 0.07 -0.04 1.64 1.64 2jwaA4 LEU 63 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 2jwaA4 LEU 63 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2jwaA4 VAL 64 H -0.00 0.49 -0.24 -0.55 8.24 7.94 2jwaA4 VAL 64 HA -0.01 0.02 0.44 -0.75 4.13 3.82 2jwaA4 VAL 64 HB -0.00 0.09 0.19 -0.04 2.12 2.35 2jwaA4 VAL 64 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.85 2jwaA4 VAL 64 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.92 2jwaA4 VAL 65 H 0.00 0.55 -0.03 -0.55 8.24 8.22 2jwaA4 VAL 65 HA 0.01 -0.02 0.40 -0.75 4.13 3.77 2jwaA4 VAL 65 HB 0.01 0.11 0.19 -0.04 2.12 2.38 2jwaA4 VAL 65 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 2jwaA4 VAL 65 HG23 0.00 -0.01 0.12 -0.04 0.95 1.02 2jwaA4 VAL 66 H 0.01 0.56 -0.21 -0.55 8.24 8.04 2jwaA4 VAL 66 HA 0.01 -0.02 0.39 -0.75 4.13 3.76 2jwaA4 VAL 66 HB 0.01 0.14 0.13 -0.04 2.12 2.36 2jwaA4 VAL 66 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.88 2jwaA4 VAL 66 HG23 0.01 -0.03 0.04 -0.04 0.95 0.93 2jwaA4 LEU 67 H 0.01 0.49 -0.26 -0.55 8.37 8.06 2jwaA4 LEU 67 HA 0.02 -0.01 0.47 -0.75 4.35 4.07 2jwaA4 LEU 67 HB2 -0.01 0.09 0.19 -0.04 1.64 1.86 2jwaA4 LEU 67 HB3 -0.01 0.13 0.24 -0.04 1.64 1.96 2jwaA4 LEU 67 HG -0.03 -0.08 0.05 -0.04 1.64 1.54 2jwaA4 LEU 67 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 2jwaA4 LEU 67 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.66 2jwaA4 GLY 68 H 0.02 0.60 0.01 -0.55 8.43 8.51 2jwaA4 GLY 68 HA2 0.09 -0.02 0.41 -0.51 4.01 3.97 2jwaA4 GLY 68 HA3 0.05 0.06 0.34 -0.51 4.01 3.94 2jwaA4 VAL 69 H 0.04 0.59 -0.16 -0.55 8.24 8.15 2jwaA4 VAL 69 HA 0.04 -0.01 0.41 -0.75 4.13 3.81 2jwaA4 VAL 69 HB 0.03 0.13 0.16 -0.04 2.12 2.40 2jwaA4 VAL 69 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.85 2jwaA4 VAL 69 HG23 0.02 -0.03 0.02 -0.04 0.95 0.92 2jwaA4 VAL 70 H 0.05 0.53 -0.10 -0.55 8.24 8.18 2jwaA4 VAL 70 HA 0.04 -0.00 0.41 -0.75 4.13 3.82 2jwaA4 VAL 70 HB 0.08 0.09 0.21 -0.04 2.12 2.45 2jwaA4 VAL 70 HG13 0.06 -0.02 -0.04 -0.04 0.97 0.93 2jwaA4 VAL 70 HG23 0.03 -0.01 0.08 -0.04 0.95 1.01 2jwaA4 PHE 71 H 0.20 0.64 -0.02 -0.55 8.34 8.60 2jwaA4 PHE 71 HA 0.00 -0.01 0.39 -0.75 4.62 4.24 2jwaA4 PHE 71 HB2 0.00 0.08 0.14 -0.04 3.15 3.33 2jwaA4 PHE 71 HB3 0.00 0.05 0.14 -0.04 3.06 3.21 2jwaA4 PHE 71 HD2 0.00 0.00 0.01 -0.04 7.28 7.25 2jwaA4 PHE 71 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.33 2jwaA4 PHE 71 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 2jwaA4 GLY 72 H 0.12 0.63 -0.09 -0.55 8.43 8.54 2jwaA4 GLY 72 HA2 -0.10 -0.03 0.40 -0.51 4.01 3.78 2jwaA4 GLY 72 HA3 -0.00 0.07 0.36 -0.51 4.01 3.93 2jwaA4 ILE 73 H -0.00 0.62 -0.01 -0.55 8.25 8.32 2jwaA4 ILE 73 HA -0.03 -0.02 0.41 -0.75 4.18 3.79 2jwaA4 ILE 73 HB 0.00 0.10 0.15 -0.04 1.89 2.09 2jwaA4 ILE 73 HG12 0.01 0.21 0.16 -0.04 1.49 1.83 2jwaA4 ILE 73 HG13 0.00 -0.06 0.02 -0.04 1.21 1.14 2jwaA4 ILE 73 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2jwaA4 ILE 73 HD13 -0.01 -0.02 0.02 -0.04 0.88 0.83 2jwaA4 LEU 74 H -0.03 0.69 -0.18 -0.55 8.37 8.30 2jwaA4 LEU 74 HA -0.03 -0.02 0.43 -0.75 4.35 3.98 2jwaA4 LEU 74 HB2 -0.05 0.14 0.26 -0.04 1.64 1.95 2jwaA4 LEU 74 HB3 -0.04 -0.07 0.01 -0.04 1.64 1.50 2jwaA4 LEU 74 HG 0.03 0.14 0.04 -0.04 1.64 1.80 2jwaA4 LEU 74 HD13 0.10 -0.04 -0.09 -0.04 0.93 0.86 2jwaA4 LEU 74 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2jwaA4 ILE 75 H -0.24 0.76 0.07 -0.55 8.25 8.29 2jwaA4 ILE 75 HA -0.16 -0.01 0.44 -0.75 4.18 3.70 2jwaA4 ILE 75 HB -0.27 0.08 0.18 -0.04 1.89 1.83 2jwaA4 ILE 75 HG12 -0.48 -0.06 0.05 -0.04 1.49 0.95 2jwaA4 ILE 75 HG13 -0.85 0.22 0.14 -0.04 1.21 0.67 2jwaA4 ILE 75 HG23 -0.15 -0.03 -0.04 -0.04 0.93 0.67 2jwaA4 ILE 75 HD13 -0.97 -0.03 -0.03 -0.04 0.88 -0.20 2jwaA4 LYS 76 H -0.11 0.71 0.01 -0.55 8.42 8.48 2jwaA4 LYS 76 HA -0.05 -0.03 0.38 -0.75 4.32 3.86 2jwaA4 LYS 76 HB2 -0.04 0.06 0.14 -0.04 1.87 1.99 2jwaA4 LYS 76 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.69 2jwaA4 LYS 76 HG2 -0.07 0.05 0.12 -0.04 1.46 1.52 2jwaA4 LYS 76 HG3 -0.04 -0.09 -0.07 -0.04 1.46 1.23 2jwaA4 LYS 76 HD2 -0.03 0.02 0.04 -0.04 1.69 1.68 2jwaA4 LYS 76 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.57 2jwaA4 LYS 76 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 2jwaA4 LYS 76 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 2jwaA4 ARG 77 H -0.05 0.50 -0.32 -0.55 8.46 8.04 2jwaA4 ARG 77 HA -0.02 -0.01 0.45 -0.75 4.34 4.00 2jwaA4 ARG 77 HB2 -0.03 0.18 0.27 -0.04 1.90 2.27 2jwaA4 ARG 77 HB3 -0.02 -0.08 0.01 -0.04 1.80 1.66 2jwaA4 ARG 77 HG2 -0.02 -0.02 0.08 -0.04 1.67 1.66 2jwaA4 ARG 77 HG3 -0.01 -0.08 0.01 -0.04 1.67 1.55 2jwaA4 ARG 77 HD2 -0.01 0.03 0.06 -0.04 3.22 3.26 2jwaA4 ARG 77 HD3 -0.01 -0.06 0.02 -0.04 3.22 3.12 2jwaA4 ARG 78 H -0.05 0.51 0.02 -0.55 8.46 8.38 2jwaA4 ARG 78 HA -0.02 -0.04 0.39 -0.75 4.34 3.91 2jwaA4 ARG 78 HB2 -0.05 0.11 0.20 -0.04 1.90 2.12 2jwaA4 ARG 78 HB3 -0.03 -0.08 -0.02 -0.04 1.80 1.63 2jwaA4 ARG 78 HG2 -0.02 -0.06 0.05 -0.04 1.67 1.60 2jwaA4 ARG 78 HG3 -0.02 -0.01 0.05 -0.04 1.67 1.65 2jwaA4 ARG 78 HD2 -0.03 0.03 -0.03 -0.04 3.22 3.16 2jwaA4 ARG 78 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 2jwaA4 GLN 79 H -0.04 0.47 -0.36 -0.55 8.47 7.99 2jwaA4 GLN 79 HA -0.03 -0.13 0.38 -0.75 4.36 3.83 2jwaA4 GLN 79 HB2 -0.04 0.18 0.20 -0.04 2.15 2.45 2jwaA4 GLN 79 HB3 -0.03 -0.07 0.00 -0.04 2.02 1.88 2jwaA4 GLN 79 HG2 -0.04 -0.04 0.03 -0.04 2.40 2.31 2jwaA4 GLN 79 HG3 -0.05 -0.06 -0.05 -0.04 2.39 2.19 2jwaA4 GLN 79 HE21 -0.02 -0.00 0.00 -0.04 6.97 6.91 2jwaA4 GLN 79 HE22 -0.02 -0.05 -0.02 -0.04 7.69 7.56 2jwaA4 GLN 80 H -0.02 0.17 0.28 -0.55 8.47 8.35 2jwaA4 GLN 80 HA -0.01 0.02 0.46 -0.75 4.36 4.08 2jwaA4 GLN 80 HB2 -0.01 0.27 -0.35 -0.04 2.15 2.02 2jwaA4 GLN 80 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 2jwaA4 GLN 80 HG2 -0.01 -0.19 0.20 -0.04 2.40 2.37 2jwaA4 GLN 80 HG3 -0.01 0.22 0.16 -0.04 2.39 2.71 2jwaA4 GLN 80 HE21 -0.01 0.18 -0.01 -0.04 6.97 7.09 2jwaA4 GLN 80 HE22 -0.01 -0.09 0.02 -0.04 7.69 7.58 2jwaA4 LYS 81 H -0.01 0.10 0.16 -0.55 8.42 8.11 2jwaA4 LYS 81 HA -0.01 0.05 0.40 -0.75 4.32 4.01 2jwaA4 LYS 81 HB2 -0.01 0.03 0.16 -0.04 1.87 2.01 2jwaA4 LYS 81 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.69 2jwaA4 LYS 81 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.44 2jwaA4 LYS 81 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 2jwaA4 LYS 81 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 2jwaA4 LYS 81 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 2jwaA4 LYS 81 HE2 -0.01 -0.00 0.04 -0.04 2.99 2.98 2jwaA4 LYS 81 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 2jwaA4 ILE 82 H -0.00 0.12 0.08 -0.55 8.25 7.90 2jwaA4 ILE 82 HA -0.00 0.25 0.88 -0.75 4.18 4.55 2jwaA4 ILE 82 HB -0.00 -0.02 0.24 -0.04 1.89 2.06 2jwaA4 ILE 82 HG12 -0.01 0.13 -0.10 -0.04 1.49 1.47 2jwaA4 ILE 82 HG13 -0.01 -0.04 -0.05 -0.04 1.21 1.08 2jwaA4 ILE 82 HG23 -0.00 -0.01 0.03 -0.04 0.93 0.91 2jwaA4 ILE 82 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.85 2jwaA4 ARG 83 H -0.00 0.28 -0.31 -0.55 8.46 7.87 2jwaA4 ARG 83 HA -0.00 0.20 0.93 -0.75 4.34 4.71 2jwaA4 ARG 83 HB2 -0.00 -0.04 -0.06 -0.04 1.90 1.76 2jwaA4 ARG 83 HB3 -0.00 0.01 0.13 -0.04 1.80 1.89 2jwaA4 ARG 83 HG2 -0.00 0.04 -0.06 -0.04 1.67 1.60 2jwaA4 ARG 83 HG3 -0.00 0.02 0.00 -0.04 1.67 1.65 2jwaA4 ARG 83 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.17 2jwaA4 ARG 83 HD3 -0.00 0.00 0.00 -0.04 3.22 3.18 2jwaA4 LYS 84 H -0.00 0.17 -0.16 -0.55 8.42 7.88 2jwaA4 LYS 84 HA -0.00 0.26 0.70 -0.75 4.32 4.52 2jwaA4 LYS 84 HB2 -0.00 0.03 0.03 -0.04 1.87 1.88 2jwaA4 LYS 84 HB3 -0.00 0.05 -0.18 -0.04 1.79 1.62 2jwaA4 LYS 84 HG2 -0.00 -0.01 -0.09 -0.04 1.46 1.32 2jwaA4 LYS 84 HG3 -0.00 0.00 0.01 -0.04 1.46 1.43 2jwaA4 LYS 84 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 2jwaA4 LYS 84 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.63 2jwaA4 LYS 84 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 2jwaA4 LYS 84 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93