============================================================================= 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 -0.203 -11.415 0.706 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwaA11 GLY 41 HA2 -0.00 -0.07 0.18 -0.51 4.01 3.61 2jwaA11 GLY 41 HA3 -0.00 -0.05 0.13 -0.51 4.01 3.58 2jwaA11 CYS 42 H -0.00 0.07 -0.03 -0.55 8.50 7.98 2jwaA11 CYS 42 HA -0.00 0.22 0.85 -0.75 4.58 4.89 2jwaA11 CYS 42 HB2 -0.00 -0.07 0.15 -0.04 2.97 3.01 2jwaA11 CYS 42 HB3 -0.00 0.02 0.14 -0.04 2.97 3.09 2jwaA11 PRO 43 HA -0.00 0.06 0.40 -0.51 4.44 4.39 2jwaA11 PRO 43 HB2 -0.00 0.02 -0.03 -0.04 2.28 2.22 2jwaA11 PRO 43 HB3 -0.00 0.02 0.06 -0.04 2.02 2.05 2jwaA11 PRO 43 HG2 -0.00 0.03 -0.11 -0.04 2.03 1.91 2jwaA11 PRO 43 HG3 -0.00 0.04 -0.04 -0.04 2.03 1.99 2jwaA11 PRO 43 HD2 -0.00 0.21 -0.02 -0.04 3.68 3.83 2jwaA11 PRO 43 HD3 -0.00 0.06 -0.23 -0.04 3.65 3.45 2jwaA11 ALA 44 H -0.00 0.11 0.09 -0.55 8.40 8.06 2jwaA11 ALA 44 HA -0.00 0.17 0.70 -0.75 4.34 4.46 2jwaA11 ALA 44 HB3 -0.00 0.00 0.12 -0.04 1.41 1.49 2jwaA11 GLU 45 H -0.00 0.42 0.05 -0.55 8.60 8.51 2jwaA11 GLU 45 HA -0.00 0.04 0.56 -0.75 4.29 4.14 2jwaA11 GLU 45 HB2 -0.00 -0.03 -0.39 -0.04 2.09 1.63 2jwaA11 GLU 45 HB3 -0.00 -0.01 -0.10 -0.04 1.99 1.84 2jwaA11 GLU 45 HG2 -0.00 -0.07 0.06 -0.04 2.34 2.29 2jwaA11 GLU 45 HG3 -0.00 0.11 -0.00 -0.04 2.34 2.40 2jwaA11 GLN 46 H -0.00 0.17 -0.02 -0.55 8.47 8.08 2jwaA11 GLN 46 HA -0.00 0.04 0.48 -0.75 4.36 4.13 2jwaA11 GLN 46 HB2 -0.00 0.02 -0.05 -0.04 2.15 2.08 2jwaA11 GLN 46 HB3 -0.00 0.22 0.03 -0.04 2.02 2.23 2jwaA11 GLN 46 HG2 -0.00 -0.07 -0.01 -0.04 2.40 2.28 2jwaA11 GLN 46 HG3 -0.00 0.02 -0.08 -0.04 2.39 2.29 2jwaA11 GLN 46 HE21 -0.00 0.00 -0.06 -0.04 6.97 6.87 2jwaA11 GLN 46 HE22 -0.00 0.03 -0.06 -0.04 7.69 7.62 2jwaA11 ARG 47 H -0.00 0.16 0.10 -0.55 8.46 8.16 2jwaA11 ARG 47 HA -0.00 0.05 0.50 -0.75 4.34 4.14 2jwaA11 ARG 47 HB2 -0.00 0.03 0.19 -0.04 1.90 2.07 2jwaA11 ARG 47 HB3 -0.00 -0.08 0.04 -0.04 1.80 1.72 2jwaA11 ARG 47 HG2 -0.00 0.02 0.03 -0.04 1.67 1.68 2jwaA11 ARG 47 HG3 -0.00 0.04 0.03 -0.04 1.67 1.70 2jwaA11 ARG 47 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.21 2jwaA11 ARG 47 HD3 -0.00 -0.07 -0.03 -0.04 3.22 3.07 2jwaA11 ALA 48 H -0.00 0.17 0.19 -0.55 8.40 8.21 2jwaA11 ALA 48 HA -0.00 0.17 0.60 -0.75 4.34 4.35 2jwaA11 ALA 48 HB3 -0.00 0.02 0.17 -0.04 1.41 1.56 2jwaA11 SER 49 H -0.00 0.36 -0.50 -0.55 8.46 7.78 2jwaA11 SER 49 HA -0.00 0.22 0.66 -0.75 4.49 4.61 2jwaA11 SER 49 HB2 -0.00 -0.19 -0.01 -0.04 3.95 3.70 2jwaA11 SER 49 HB3 -0.00 0.07 0.06 -0.04 3.93 4.02 2jwaA11 PRO 50 HA -0.00 0.17 0.48 -0.51 4.44 4.57 2jwaA11 PRO 50 HB2 -0.00 0.05 0.02 -0.04 2.28 2.31 2jwaA11 PRO 50 HB3 -0.00 0.11 0.13 -0.04 2.02 2.22 2jwaA11 PRO 50 HG2 -0.00 -0.07 0.17 -0.04 2.03 2.09 2jwaA11 PRO 50 HG3 -0.00 0.13 0.12 -0.04 2.03 2.24 2jwaA11 PRO 50 HD2 -0.00 0.08 0.25 -0.04 3.68 3.97 2jwaA11 PRO 50 HD3 -0.00 0.25 0.23 -0.04 3.65 4.09 2jwaA11 LEU 51 H -0.00 0.21 0.03 -0.55 8.37 8.06 2jwaA11 LEU 51 HA -0.00 0.07 0.38 -0.75 4.35 4.05 2jwaA11 LEU 51 HB2 -0.00 0.03 -0.02 -0.04 1.64 1.61 2jwaA11 LEU 51 HB3 -0.00 0.05 0.08 -0.04 1.64 1.73 2jwaA11 LEU 51 HG -0.00 -0.06 0.11 -0.04 1.64 1.65 2jwaA11 LEU 51 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 2jwaA11 LEU 51 HD23 -0.00 0.02 0.03 -0.04 0.89 0.90 2jwaA11 THR 52 H -0.00 0.08 -0.79 -0.55 8.28 7.01 2jwaA11 THR 52 HA -0.00 0.05 0.36 -0.75 4.39 4.04 2jwaA11 THR 52 HB -0.00 0.19 0.01 -0.04 4.32 4.48 2jwaA11 THR 52 HG23 -0.00 -0.01 0.06 -0.04 1.22 1.23 2jwaA11 SER 53 H -0.00 0.47 -0.26 -0.55 8.46 8.12 2jwaA11 SER 53 HA -0.00 0.08 0.47 -0.75 4.49 4.29 2jwaA11 SER 53 HB2 -0.00 0.10 0.20 -0.04 3.95 4.21 2jwaA11 SER 53 HB3 -0.00 -0.03 0.11 -0.04 3.93 3.97 2jwaA11 ILE 54 H -0.00 0.28 0.00 -0.55 8.25 7.98 2jwaA11 ILE 54 HA -0.00 0.04 0.38 -0.75 4.18 3.84 2jwaA11 ILE 54 HB -0.00 0.07 0.13 -0.04 1.89 2.04 2jwaA11 ILE 54 HG12 -0.00 0.03 0.04 -0.04 1.49 1.51 2jwaA11 ILE 54 HG13 -0.00 -0.03 0.07 -0.04 1.21 1.21 2jwaA11 ILE 54 HG23 -0.00 0.00 -0.04 -0.04 0.93 0.85 2jwaA11 ILE 54 HD13 -0.00 0.05 -0.01 -0.04 0.88 0.87 2jwaA11 ILE 55 H -0.00 0.46 -0.28 -0.55 8.25 7.88 2jwaA11 ILE 55 HA -0.00 0.03 0.45 -0.75 4.18 3.91 2jwaA11 ILE 55 HB -0.00 0.07 0.10 -0.04 1.89 2.03 2jwaA11 ILE 55 HG12 -0.00 -0.03 0.02 -0.04 1.49 1.43 2jwaA11 ILE 55 HG13 -0.00 0.10 0.10 -0.04 1.21 1.36 2jwaA11 ILE 55 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.84 2jwaA11 ILE 55 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.71 2jwaA11 SER 56 H -0.00 0.51 -0.13 -0.55 8.46 8.29 2jwaA11 SER 56 HA -0.00 -0.00 0.44 -0.75 4.49 4.18 2jwaA11 SER 56 HB2 -0.00 -0.07 0.10 -0.04 3.95 3.94 2jwaA11 SER 56 HB3 -0.00 0.17 0.23 -0.04 3.93 4.28 2jwaA11 ALA 57 H -0.00 0.75 -0.11 -0.55 8.40 8.49 2jwaA11 ALA 57 HA -0.00 0.01 0.44 -0.75 4.34 4.04 2jwaA11 ALA 57 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 2jwaA11 VAL 58 H -0.00 0.55 -0.10 -0.55 8.24 8.13 2jwaA11 VAL 58 HA -0.00 -0.01 0.39 -0.75 4.13 3.76 2jwaA11 VAL 58 HB -0.00 0.13 0.19 -0.04 2.12 2.39 2jwaA11 VAL 58 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.87 2jwaA11 VAL 58 HG23 -0.00 -0.03 0.08 -0.04 0.95 0.96 2jwaA11 VAL 59 H -0.00 0.52 -0.22 -0.55 8.24 7.99 2jwaA11 VAL 59 HA -0.00 0.00 0.43 -0.75 4.13 3.81 2jwaA11 VAL 59 HB -0.00 0.15 0.18 -0.04 2.12 2.41 2jwaA11 VAL 59 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.87 2jwaA11 VAL 59 HG23 -0.00 0.02 0.05 -0.04 0.95 0.98 2jwaA11 GLY 60 H -0.00 0.53 -0.08 -0.55 8.43 8.33 2jwaA11 GLY 60 HA2 -0.01 0.01 0.44 -0.51 4.01 3.94 2jwaA11 GLY 60 HA3 -0.00 0.08 0.36 -0.51 4.01 3.94 2jwaA11 ILE 61 H -0.00 0.69 -0.04 -0.55 8.25 8.35 2jwaA11 ILE 61 HA -0.00 0.00 0.44 -0.75 4.18 3.86 2jwaA11 ILE 61 HB -0.00 0.10 0.11 -0.04 1.89 2.06 2jwaA11 ILE 61 HG12 -0.00 -0.05 0.04 -0.04 1.49 1.44 2jwaA11 ILE 61 HG13 -0.00 0.19 0.11 -0.04 1.21 1.47 2jwaA11 ILE 61 HG23 -0.00 -0.03 0.02 -0.04 0.93 0.88 2jwaA11 ILE 61 HD13 -0.00 -0.03 -0.07 -0.04 0.88 0.74 2jwaA11 LEU 62 H -0.00 0.51 -0.29 -0.55 8.37 8.04 2jwaA11 LEU 62 HA 0.00 0.00 0.51 -0.75 4.35 4.11 2jwaA11 LEU 62 HB2 0.00 0.16 0.17 -0.04 1.64 1.93 2jwaA11 LEU 62 HB3 0.00 0.08 0.18 -0.04 1.64 1.86 2jwaA11 LEU 62 HG 0.00 -0.07 0.03 -0.04 1.64 1.55 2jwaA11 LEU 62 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 2jwaA11 LEU 62 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 2jwaA11 LEU 63 H -0.00 0.71 0.05 -0.55 8.37 8.58 2jwaA11 LEU 63 HA -0.00 -0.01 0.40 -0.75 4.35 3.99 2jwaA11 LEU 63 HB2 -0.00 0.17 0.19 -0.04 1.64 1.95 2jwaA11 LEU 63 HB3 -0.01 0.04 0.06 -0.04 1.64 1.69 2jwaA11 LEU 63 HG -0.00 -0.00 0.02 -0.04 1.64 1.61 2jwaA11 LEU 63 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 2jwaA11 LEU 63 HD23 -0.00 -0.00 0.04 -0.04 0.89 0.88 2jwaA11 VAL 64 H -0.01 0.45 -0.34 -0.55 8.24 7.80 2jwaA11 VAL 64 HA -0.02 0.03 0.45 -0.75 4.13 3.84 2jwaA11 VAL 64 HB -0.01 0.10 0.19 -0.04 2.12 2.36 2jwaA11 VAL 64 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.84 2jwaA11 VAL 64 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.91 2jwaA11 VAL 65 H -0.00 0.55 0.02 -0.55 8.24 8.26 2jwaA11 VAL 65 HA 0.01 -0.01 0.41 -0.75 4.13 3.78 2jwaA11 VAL 65 HB 0.00 0.09 0.20 -0.04 2.12 2.37 2jwaA11 VAL 65 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.88 2jwaA11 VAL 65 HG23 0.00 -0.01 0.12 -0.04 0.95 1.01 2jwaA11 VAL 66 H 0.01 0.63 -0.19 -0.55 8.24 8.14 2jwaA11 VAL 66 HA 0.01 -0.02 0.40 -0.75 4.13 3.78 2jwaA11 VAL 66 HB 0.01 0.13 0.12 -0.04 2.12 2.33 2jwaA11 VAL 66 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 2jwaA11 VAL 66 HG23 0.01 -0.03 0.01 -0.04 0.95 0.89 2jwaA11 LEU 67 H 0.01 0.49 -0.25 -0.55 8.37 8.07 2jwaA11 LEU 67 HA 0.03 -0.02 0.46 -0.75 4.35 4.06 2jwaA11 LEU 67 HB2 -0.01 0.18 0.23 -0.04 1.64 2.00 2jwaA11 LEU 67 HB3 -0.02 0.09 0.19 -0.04 1.64 1.86 2jwaA11 LEU 67 HG -0.01 -0.05 0.09 -0.04 1.64 1.62 2jwaA11 LEU 67 HD13 -0.06 0.00 0.02 -0.04 0.93 0.85 2jwaA11 LEU 67 HD23 -0.13 -0.03 -0.11 -0.04 0.89 0.58 2jwaA11 GLY 68 H 0.02 0.57 -0.06 -0.55 8.43 8.40 2jwaA11 GLY 68 HA2 0.08 -0.01 0.42 -0.51 4.01 3.99 2jwaA11 GLY 68 HA3 0.04 0.07 0.33 -0.51 4.01 3.93 2jwaA11 VAL 69 H 0.04 0.52 -0.19 -0.55 8.24 8.05 2jwaA11 VAL 69 HA 0.04 0.00 0.43 -0.75 4.13 3.84 2jwaA11 VAL 69 HB 0.03 0.14 0.18 -0.04 2.12 2.42 2jwaA11 VAL 69 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 2jwaA11 VAL 69 HG23 0.02 -0.02 0.03 -0.04 0.95 0.93 2jwaA11 VAL 70 H 0.05 0.55 -0.06 -0.55 8.24 8.23 2jwaA11 VAL 70 HA 0.03 0.02 0.45 -0.75 4.13 3.88 2jwaA11 VAL 70 HB 0.08 0.06 0.19 -0.04 2.12 2.42 2jwaA11 VAL 70 HG13 0.05 -0.02 -0.04 -0.04 0.97 0.92 2jwaA11 VAL 70 HG23 0.03 0.04 0.08 -0.04 0.95 1.06 2jwaA11 PHE 71 H 0.20 0.71 0.03 -0.55 8.34 8.73 2jwaA11 PHE 71 HA 0.00 -0.02 0.39 -0.75 4.62 4.24 2jwaA11 PHE 71 HB2 0.00 0.12 0.15 -0.04 3.15 3.38 2jwaA11 PHE 71 HB3 0.00 0.02 0.13 -0.04 3.06 3.17 2jwaA11 PHE 71 HD2 0.00 0.01 -0.02 -0.04 7.28 7.23 2jwaA11 PHE 71 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.33 2jwaA11 PHE 71 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 2jwaA11 GLY 72 H 0.15 0.62 -0.13 -0.55 8.43 8.52 2jwaA11 GLY 72 HA2 -0.02 -0.02 0.38 -0.51 4.01 3.84 2jwaA11 GLY 72 HA3 0.03 0.09 0.34 -0.51 4.01 3.96 2jwaA11 ILE 73 H 0.00 0.54 -0.06 -0.55 8.25 8.18 2jwaA11 ILE 73 HA -0.02 -0.02 0.43 -0.75 4.18 3.81 2jwaA11 ILE 73 HB -0.00 0.10 0.17 -0.04 1.89 2.11 2jwaA11 ILE 73 HG12 -0.00 -0.07 0.08 -0.04 1.49 1.45 2jwaA11 ILE 73 HG13 0.01 0.14 0.19 -0.04 1.21 1.51 2jwaA11 ILE 73 HG23 -0.01 -0.04 0.02 -0.04 0.93 0.86 2jwaA11 ILE 73 HD13 0.01 -0.03 -0.00 -0.04 0.88 0.81 2jwaA11 LEU 74 H -0.05 0.68 -0.21 -0.55 8.37 8.25 2jwaA11 LEU 74 HA -0.05 -0.01 0.42 -0.75 4.35 3.95 2jwaA11 LEU 74 HB2 -0.14 0.14 0.26 -0.04 1.64 1.86 2jwaA11 LEU 74 HB3 -0.11 -0.06 -0.00 -0.04 1.64 1.43 2jwaA11 LEU 74 HG -0.00 0.13 0.03 -0.04 1.64 1.76 2jwaA11 LEU 74 HD13 0.04 -0.04 -0.10 -0.04 0.93 0.80 2jwaA11 LEU 74 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.81 2jwaA11 ILE 75 H -0.30 0.77 0.12 -0.55 8.25 8.29 2jwaA11 ILE 75 HA -0.19 -0.02 0.38 -0.75 4.18 3.60 2jwaA11 ILE 75 HB -0.24 0.09 0.10 -0.04 1.89 1.80 2jwaA11 ILE 75 HG12 -0.94 0.20 0.15 -0.04 1.49 0.86 2jwaA11 ILE 75 HG13 -0.91 -0.07 0.00 -0.04 1.21 0.19 2jwaA11 ILE 75 HG23 -0.14 -0.02 0.02 -0.04 0.93 0.75 2jwaA11 ILE 75 HD13 -0.43 -0.02 0.01 -0.04 0.88 0.40 2jwaA11 LYS 76 H -0.10 0.43 -0.50 -0.55 8.42 7.70 2jwaA11 LYS 76 HA -0.05 0.00 0.51 -0.75 4.32 4.03 2jwaA11 LYS 76 HB2 -0.04 0.08 0.25 -0.04 1.87 2.11 2jwaA11 LYS 76 HB3 -0.03 -0.06 0.01 -0.04 1.79 1.68 2jwaA11 LYS 76 HG2 -0.03 -0.07 0.01 -0.04 1.46 1.33 2jwaA11 LYS 76 HG3 -0.05 0.06 0.04 -0.04 1.46 1.47 2jwaA11 LYS 76 HD2 -0.02 -0.08 -0.18 -0.04 1.69 1.37 2jwaA11 LYS 76 HD3 -0.02 -0.03 -0.14 -0.04 1.68 1.44 2jwaA11 LYS 76 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 2jwaA11 LYS 76 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2jwaA11 ARG 77 H -0.04 0.75 0.18 -0.55 8.46 8.79 2jwaA11 ARG 77 HA -0.02 -0.04 0.36 -0.75 4.34 3.88 2jwaA11 ARG 77 HB2 -0.03 0.15 0.21 -0.04 1.90 2.18 2jwaA11 ARG 77 HB3 -0.02 -0.05 0.02 -0.04 1.80 1.70 2jwaA11 ARG 77 HG2 -0.02 -0.04 0.08 -0.04 1.67 1.65 2jwaA11 ARG 77 HG3 -0.02 0.03 0.11 -0.04 1.67 1.75 2jwaA11 ARG 77 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 2jwaA11 ARG 77 HD3 -0.01 0.00 0.01 -0.04 3.22 3.17 2jwaA11 ARG 78 H -0.05 0.40 -0.55 -0.55 8.46 7.71 2jwaA11 ARG 78 HA -0.03 -0.01 0.46 -0.75 4.34 4.00 2jwaA11 ARG 78 HB2 -0.07 0.17 0.09 -0.04 1.90 2.05 2jwaA11 ARG 78 HB3 -0.05 -0.06 -0.13 -0.04 1.80 1.52 2jwaA11 ARG 78 HG2 -0.03 -0.03 -0.03 -0.04 1.67 1.54 2jwaA11 ARG 78 HG3 -0.05 -0.05 -0.08 -0.04 1.67 1.45 2jwaA11 ARG 78 HD2 -0.03 -0.01 -0.08 -0.04 3.22 3.05 2jwaA11 ARG 78 HD3 -0.02 0.01 -0.04 -0.04 3.22 3.13 2jwaA11 GLN 79 H -0.05 0.47 -0.01 -0.55 8.47 8.33 2jwaA11 GLN 79 HA -0.03 -0.04 0.47 -0.75 4.36 4.00 2jwaA11 GLN 79 HB2 -0.02 0.13 -0.40 -0.04 2.15 1.82 2jwaA11 GLN 79 HB3 -0.02 -0.10 0.21 -0.04 2.02 2.08 2jwaA11 GLN 79 HG2 -0.02 -0.11 0.05 -0.04 2.40 2.28 2jwaA11 GLN 79 HG3 -0.03 0.09 0.13 -0.04 2.39 2.55 2jwaA11 GLN 79 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 2jwaA11 GLN 79 HE22 -0.01 -0.06 0.00 -0.04 7.69 7.58 2jwaA11 GLN 80 H -0.03 0.25 0.17 -0.55 8.47 8.32 2jwaA11 GLN 80 HA -0.01 0.02 0.37 -0.75 4.36 3.98 2jwaA11 GLN 80 HB2 -0.02 0.13 -0.59 -0.04 2.15 1.62 2jwaA11 GLN 80 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.99 2jwaA11 GLN 80 HG2 -0.01 -0.21 0.15 -0.04 2.40 2.29 2jwaA11 GLN 80 HG3 -0.01 0.15 0.30 -0.04 2.39 2.78 2jwaA11 GLN 80 HE21 -0.01 -0.05 0.07 -0.04 6.97 6.94 2jwaA11 GLN 80 HE22 -0.01 -0.04 0.05 -0.04 7.69 7.65 2jwaA11 LYS 81 H -0.01 0.08 0.13 -0.55 8.42 8.07 2jwaA11 LYS 81 HA -0.01 0.17 0.54 -0.75 4.32 4.27 2jwaA11 LYS 81 HB2 -0.00 -0.08 0.03 -0.04 1.87 1.78 2jwaA11 LYS 81 HB3 -0.00 -0.03 0.11 -0.04 1.79 1.83 2jwaA11 LYS 81 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.42 2jwaA11 LYS 81 HG3 -0.00 0.02 0.06 -0.04 1.46 1.50 2jwaA11 LYS 81 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2jwaA11 LYS 81 HD3 -0.00 0.04 0.00 -0.04 1.68 1.68 2jwaA11 LYS 81 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 2jwaA11 LYS 81 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2jwaA11 ILE 82 H 0.00 0.16 -0.00 -0.55 8.25 7.86 2jwaA11 ILE 82 HA 0.00 0.25 0.86 -0.75 4.18 4.54 2jwaA11 ILE 82 HB 0.01 -0.00 0.16 -0.04 1.89 2.02 2jwaA11 ILE 82 HG12 0.00 0.11 -0.15 -0.04 1.49 1.41 2jwaA11 ILE 82 HG13 0.00 -0.07 -0.11 -0.04 1.21 1.00 2jwaA11 ILE 82 HG23 0.03 0.01 0.01 -0.04 0.93 0.93 2jwaA11 ILE 82 HD13 0.03 0.00 -0.01 -0.04 0.88 0.87 2jwaA11 ARG 83 H 0.00 0.21 -0.26 -0.55 8.46 7.86 2jwaA11 ARG 83 HA 0.00 0.01 0.29 -0.75 4.34 3.89 2jwaA11 ARG 83 HB2 0.01 -0.00 -0.11 -0.04 1.90 1.76 2jwaA11 ARG 83 HB3 0.01 0.16 0.13 -0.04 1.80 2.06 2jwaA11 ARG 83 HG2 0.00 -0.01 -0.04 -0.04 1.67 1.59 2jwaA11 ARG 83 HG3 0.00 -0.00 0.01 -0.04 1.67 1.64 2jwaA11 ARG 83 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 2jwaA11 ARG 83 HD3 0.01 0.01 0.00 -0.04 3.22 3.19 2jwaA11 LYS 84 H 0.00 0.06 -0.12 -0.55 8.42 7.80 2jwaA11 LYS 84 HA 0.00 0.01 0.14 -0.75 4.32 3.72 2jwaA11 LYS 84 HB2 0.00 0.06 -0.49 -0.04 1.87 1.41 2jwaA11 LYS 84 HB3 0.00 0.04 0.10 -0.04 1.79 1.89 2jwaA11 LYS 84 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 2jwaA11 LYS 84 HG3 0.00 -0.05 -0.03 -0.04 1.46 1.35 2jwaA11 LYS 84 HD2 0.00 0.04 -0.03 -0.04 1.69 1.66 2jwaA11 LYS 84 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 2jwaA11 LYS 84 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.91 2jwaA11 LYS 84 HE3 0.00 -0.05 -0.11 -0.04 2.99 2.80