============================================================================= 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. HIS 11 0.900 -22.046 39.469 92.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jy3R1 ARG 64 HA 0.00 -0.08 0.17 -0.75 4.34 3.69 1jy3R1 ARG 64 HB2 0.00 -0.03 0.02 -0.04 1.90 1.85 1jy3R1 ARG 64 HB3 0.00 -0.02 -0.08 -0.04 1.80 1.66 1jy3R1 ARG 64 HG2 0.00 -0.03 0.01 -0.04 1.67 1.61 1jy3R1 ARG 64 HG3 0.00 -0.03 0.01 -0.04 1.67 1.61 1jy3R1 ARG 64 HD2 0.00 0.01 -0.07 -0.04 3.22 3.12 1jy3R1 ARG 64 HD3 0.00 -0.03 -0.07 -0.04 3.22 3.08 1jy3R1 LYS 65 H 0.00 0.13 0.08 -0.55 8.42 8.08 1jy3R1 LYS 65 HA 0.00 0.21 0.88 -0.75 4.32 4.66 1jy3R1 LYS 65 HB2 0.00 -0.03 0.00 -0.04 1.87 1.80 1jy3R1 LYS 65 HB3 0.00 0.03 0.03 -0.04 1.79 1.81 1jy3R1 LYS 65 HG2 0.00 -0.06 -0.12 -0.04 1.46 1.23 1jy3R1 LYS 65 HG3 0.00 -0.03 -0.05 -0.04 1.46 1.34 1jy3R1 LYS 65 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 1jy3R1 LYS 65 HD3 0.00 0.34 -0.50 -0.04 1.68 1.48 1jy3R1 LYS 65 HE2 0.00 -0.01 -0.15 -0.04 2.99 2.80 1jy3R1 LYS 65 HE3 0.00 -0.06 -0.06 -0.04 2.99 2.83 1jy3R1 PRO 66 HA 0.00 0.06 0.37 -0.51 4.44 4.36 1jy3R1 PRO 66 HB2 0.00 -0.02 0.08 -0.04 2.28 2.30 1jy3R1 PRO 66 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1jy3R1 PRO 66 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1jy3R1 PRO 66 HG3 0.00 0.05 0.09 -0.04 2.03 2.12 1jy3R1 PRO 66 HD2 0.00 0.06 0.15 -0.04 3.68 3.85 1jy3R1 PRO 66 HD3 0.00 0.19 0.23 -0.04 3.65 4.03 1jy3R1 PRO 67 HA 0.00 0.09 0.70 -0.51 4.44 4.72 1jy3R1 PRO 67 HB2 0.00 -0.02 -0.03 -0.04 2.28 2.19 1jy3R1 PRO 67 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 1jy3R1 PRO 67 HG2 0.00 -0.02 0.09 -0.04 2.03 2.07 1jy3R1 PRO 67 HG3 0.00 0.01 0.06 -0.04 2.03 2.06 1jy3R1 PRO 67 HD2 0.00 0.03 0.20 -0.04 3.68 3.87 1jy3R1 PRO 67 HD3 0.00 0.18 0.13 -0.04 3.65 3.92 1jy3R1 ASP 68 H 0.00 0.24 0.22 -0.55 8.40 8.32 1jy3R1 ASP 68 HA 0.00 0.17 0.87 -0.75 4.63 4.92 1jy3R1 ASP 68 HB2 0.00 -0.02 0.08 -0.04 2.71 2.73 1jy3R1 ASP 68 HB3 0.00 -0.03 -0.02 -0.04 2.70 2.61 1jy3R1 ALA 69 H 0.00 0.29 0.17 -0.55 8.40 8.32 1jy3R1 ALA 69 HA 0.00 0.14 0.81 -0.75 4.34 4.53 1jy3R1 ALA 69 HB3 0.00 0.02 -0.07 -0.04 1.41 1.33 1jy3R1 ASP 70 H 0.00 0.16 0.16 -0.55 8.40 8.17 1jy3R1 ASP 70 HA 0.00 0.06 0.35 -0.75 4.63 4.28 1jy3R1 ASP 70 HB2 0.00 0.15 -0.14 -0.04 2.71 2.68 1jy3R1 ASP 70 HB3 0.00 -0.01 0.22 -0.04 2.70 2.87 1jy3R1 GLY 71 H 0.00 -0.02 -0.20 -0.55 8.43 7.67 1jy3R1 GLY 71 HA2 0.01 0.39 0.77 -0.51 4.01 4.67 1jy3R1 GLY 71 HA3 0.01 -0.04 0.25 -0.51 4.01 3.72 1jy3R1 CYS 72 H 0.01 0.46 0.34 -0.55 8.50 8.77 1jy3R1 CYS 72 HA 0.01 0.10 0.60 -0.75 4.58 4.53 1jy3R1 CYS 72 HB2 -0.00 -0.00 0.06 -0.04 2.97 2.98 1jy3R1 CYS 72 HB3 0.00 0.09 -0.16 -0.04 2.97 2.85 1jy3R1 LEU 73 H 0.01 0.15 0.10 -0.55 8.37 8.08 1jy3R1 LEU 73 HA 0.04 0.16 0.71 -0.75 4.35 4.51 1jy3R1 LEU 73 HB2 0.01 -0.03 0.08 -0.04 1.64 1.67 1jy3R1 LEU 73 HB3 0.03 0.11 -0.05 -0.04 1.64 1.69 1jy3R1 LEU 73 HG 0.01 -0.05 -0.03 -0.04 1.64 1.53 1jy3R1 LEU 73 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1jy3R1 LEU 73 HD23 0.02 0.00 -0.19 -0.04 0.89 0.68 1jy3R1 HIS 74 H 0.13 0.56 0.19 -0.55 8.41 8.75 1jy3R1 HIS 74 HA 0.00 0.04 0.50 -0.75 4.63 4.42 1jy3R1 HIS 74 HB2 0.00 0.10 0.05 -0.04 3.26 3.37 1jy3R1 HIS 74 HB3 0.00 0.11 0.01 -0.04 3.20 3.28 1jy3R1 HIS 74 HD2 0.00 0.05 0.01 -0.04 6.97 6.98 1jy3R1 HIS 74 HE1 0.00 0.04 0.03 -0.04 7.75 7.77 1jy3R1 ALA 75 H -0.37 0.11 0.13 -0.55 8.40 7.73 1jy3R1 ALA 75 HA 0.03 0.11 0.36 -0.75 4.34 4.09 1jy3R1 ALA 75 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 1jy3R1 ASP 76 H 0.93 0.04 -0.28 -0.55 8.40 8.54 1jy3R1 ASP 76 HA 0.06 0.21 0.75 -0.75 4.63 4.90 1jy3R1 ASP 76 HB2 0.07 0.04 0.04 -0.04 2.71 2.82 1jy3R1 ASP 76 HB3 -0.21 -0.03 0.14 -0.04 2.70 2.56 1jy3R1 PRO 77 HA 0.02 0.11 0.38 -0.51 4.44 4.45 1jy3R1 PRO 77 HB2 0.01 0.00 0.01 -0.04 2.28 2.25 1jy3R1 PRO 77 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1jy3R1 PRO 77 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1jy3R1 PRO 77 HG3 0.02 0.10 0.04 -0.04 2.03 2.16 1jy3R1 PRO 77 HD2 0.02 0.03 0.23 -0.04 3.68 3.91 1jy3R1 PRO 77 HD3 0.04 0.53 0.34 -0.04 3.65 4.52 1jy3R1 ASP 78 H -0.02 0.07 -0.33 -0.55 8.40 7.58 1jy3R1 ASP 78 HA -0.02 0.09 0.38 -0.75 4.63 4.33 1jy3R1 ASP 78 HB2 -0.04 -0.06 0.02 -0.04 2.71 2.59 1jy3R1 ASP 78 HB3 -0.04 0.04 -0.05 -0.04 2.70 2.61 1jy3R1 LEU 79 H -0.10 0.35 -0.30 -0.55 8.37 7.78 1jy3R1 LEU 79 HA -0.08 0.09 0.52 -0.75 4.35 4.13 1jy3R1 LEU 79 HB2 -0.36 0.08 0.07 -0.04 1.64 1.40 1jy3R1 LEU 79 HB3 -0.18 -0.01 0.04 -0.04 1.64 1.45 1jy3R1 LEU 79 HG -0.24 -0.09 -0.03 -0.04 1.64 1.24 1jy3R1 LEU 79 HD13 -0.70 -0.02 0.02 -0.04 0.93 0.18 1jy3R1 LEU 79 HD23 -0.11 0.02 -0.05 -0.04 0.89 0.71 1jy3R1 GLY 80 H -0.01 0.17 -0.37 -0.55 8.43 7.68 1jy3R1 GLY 80 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 1jy3R1 GLY 80 HA3 0.00 0.02 0.35 -0.51 4.01 3.88 1jy3R1 VAL 81 H 0.01 0.10 0.17 -0.55 8.24 7.97 1jy3R1 VAL 81 HA 0.03 0.13 0.58 -0.75 4.13 4.12 1jy3R1 VAL 81 HB 0.01 0.00 0.10 -0.04 2.12 2.19 1jy3R1 VAL 81 HG13 0.01 0.00 -0.17 -0.04 0.97 0.77 1jy3R1 VAL 81 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 1jy3R1 LEU 82 H 0.04 0.70 0.44 -0.55 8.37 9.00 1jy3R1 LEU 82 HA 0.03 0.15 0.82 -0.75 4.35 4.59 1jy3R1 LEU 82 HB2 0.04 -0.04 0.11 -0.04 1.64 1.71 1jy3R1 LEU 82 HB3 0.04 -0.02 0.04 -0.04 1.64 1.66 1jy3R1 LEU 82 HG 0.11 0.05 -0.00 -0.04 1.64 1.76 1jy3R1 LEU 82 HD13 0.13 -0.03 -0.03 -0.04 0.93 0.96 1jy3R1 LEU 82 HD23 0.08 0.01 -0.18 -0.04 0.89 0.75 1jy3R1 CYS 83 H 0.02 0.19 0.18 -0.55 8.50 8.34 1jy3R1 CYS 83 HA 0.01 0.27 0.90 -0.75 4.58 5.01 1jy3R1 CYS 83 HB2 0.01 -0.03 0.01 -0.04 2.97 2.92 1jy3R1 CYS 83 HB3 0.01 0.07 0.03 -0.04 2.97 3.04 1jy3R1 PRO 84 HA 0.01 -0.06 0.42 -0.51 4.44 4.30 1jy3R1 PRO 84 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 1jy3R1 PRO 84 HB3 0.00 -0.06 0.04 -0.04 2.02 1.97 1jy3R1 PRO 84 HG2 0.00 0.05 0.06 -0.04 2.03 2.10 1jy3R1 PRO 84 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 1jy3R1 PRO 84 HD2 0.01 0.10 0.17 -0.04 3.68 3.91 1jy3R1 PRO 84 HD3 0.01 0.30 0.17 -0.04 3.65 4.09 1jy3R1 THR 85 H 0.01 0.03 0.23 -0.55 8.28 7.99 1jy3R1 THR 85 HA 0.01 0.27 0.58 -0.75 4.39 4.49 1jy3R1 THR 85 HB 0.00 -0.04 0.23 -0.04 4.32 4.47 1jy3R1 THR 85 HG23 0.01 0.06 0.12 -0.04 1.22 1.36 1jy3R1 GLY 86 H 0.00 0.21 0.20 -0.55 8.43 8.30 1jy3R1 GLY 86 HA2 0.00 0.14 0.43 -0.51 4.01 4.07 1jy3R1 GLY 86 HA3 0.00 0.10 0.36 -0.51 4.01 3.96 1jy3R1 CYS 87 H 0.00 0.07 -0.17 -0.55 8.50 7.86 1jy3R1 CYS 87 HA 0.00 0.14 0.49 -0.75 4.58 4.46 1jy3R1 CYS 87 HB2 0.00 -0.05 0.10 -0.04 2.97 2.99 1jy3R1 CYS 87 HB3 0.00 0.06 -0.01 -0.04 2.97 2.99 1jy3R1 LYS 88 H 0.00 0.04 -0.19 -0.55 8.42 7.73 1jy3R1 LYS 88 HA 0.00 0.09 0.39 -0.75 4.32 4.05 1jy3R1 LYS 88 HB2 0.00 -0.03 0.13 -0.04 1.87 1.93 1jy3R1 LYS 88 HB3 0.00 0.04 0.13 -0.04 1.79 1.93 1jy3R1 LYS 88 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 1jy3R1 LYS 88 HG3 0.00 0.05 -0.16 -0.04 1.46 1.31 1jy3R1 LYS 88 HD2 0.00 -0.04 0.09 -0.04 1.69 1.70 1jy3R1 LYS 88 HD3 0.00 -0.01 0.03 -0.04 1.68 1.67 1jy3R1 LYS 88 HE2 0.00 0.02 -0.00 -0.04 2.99 2.96 1jy3R1 LYS 88 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 1jy3R1 LEU 89 H 0.00 0.54 -0.17 -0.55 8.37 8.20 1jy3R1 LEU 89 HA 0.00 0.05 0.42 -0.75 4.35 4.07 1jy3R1 LEU 89 HB2 0.00 0.04 0.08 -0.04 1.64 1.72 1jy3R1 LEU 89 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.59 1jy3R1 LEU 89 HG 0.00 0.01 -0.10 -0.04 1.64 1.51 1jy3R1 LEU 89 HD13 0.00 -0.00 -0.15 -0.04 0.93 0.74 1jy3R1 LEU 89 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1jy3R1 GLN 90 H 0.00 0.49 -0.24 -0.55 8.47 8.17 1jy3R1 GLN 90 HA 0.00 0.02 0.49 -0.75 4.36 4.11 1jy3R1 GLN 90 HB2 0.00 0.03 0.15 -0.04 2.15 2.29 1jy3R1 GLN 90 HB3 0.00 0.08 0.24 -0.04 2.02 2.31 1jy3R1 GLN 90 HG2 0.00 -0.00 -0.23 -0.04 2.40 2.13 1jy3R1 GLN 90 HG3 0.00 -0.03 0.02 -0.04 2.39 2.34 1jy3R1 GLN 90 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1jy3R1 GLN 90 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.65 1jy3R1 ASP 91 H 0.00 0.54 -0.14 -0.55 8.40 8.25 1jy3R1 ASP 91 HA 0.00 -0.00 0.38 -0.75 4.63 4.25 1jy3R1 ASP 91 HB2 0.00 0.14 0.20 -0.04 2.71 3.01 1jy3R1 ASP 91 HB3 0.00 -0.03 0.01 -0.04 2.70 2.63 1jy3R1 THR 92 H 0.00 0.50 -0.19 -0.55 8.28 8.05 1jy3R1 THR 92 HA 0.00 0.01 0.44 -0.75 4.39 4.09 1jy3R1 THR 92 HB 0.00 0.13 0.21 -0.04 4.32 4.61 1jy3R1 THR 92 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.07 1jy3R1 LEU 93 H 0.00 0.58 -0.09 -0.55 8.37 8.31 1jy3R1 LEU 93 HA 0.00 0.01 0.45 -0.75 4.35 4.05 1jy3R1 LEU 93 HB2 0.00 0.09 0.19 -0.04 1.64 1.88 1jy3R1 LEU 93 HB3 0.00 -0.05 0.01 -0.04 1.64 1.56 1jy3R1 LEU 93 HG 0.00 0.02 0.05 -0.04 1.64 1.66 1jy3R1 LEU 93 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.85 1jy3R1 LEU 93 HD23 0.00 -0.01 0.02 -0.04 0.89 0.85 1jy3R1 VAL 94 H 0.00 0.66 -0.04 -0.55 8.24 8.31 1jy3R1 VAL 94 HA 0.00 0.00 0.47 -0.75 4.13 3.85 1jy3R1 VAL 94 HB 0.00 0.09 0.15 -0.04 2.12 2.32 1jy3R1 VAL 94 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.83 1jy3R1 VAL 94 HG23 0.00 0.01 0.05 -0.04 0.95 0.96 1jy3R1 ARG 95 H 0.00 0.53 -0.20 -0.55 8.46 8.25 1jy3R1 ARG 95 HA 0.00 -0.00 0.47 -0.75 4.34 4.05 1jy3R1 ARG 95 HB2 0.00 -0.01 0.14 -0.04 1.90 1.99 1jy3R1 ARG 95 HB3 0.00 0.14 0.20 -0.04 1.80 2.10 1jy3R1 ARG 95 HG2 0.00 0.00 -0.19 -0.04 1.67 1.45 1jy3R1 ARG 95 HG3 0.00 -0.05 0.06 -0.04 1.67 1.64 1jy3R1 ARG 95 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 1jy3R1 ARG 95 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 1jy3R1 GLN 96 H 0.00 0.46 -0.13 -0.55 8.47 8.25 1jy3R1 GLN 96 HA 0.00 0.05 0.51 -0.75 4.36 4.17 1jy3R1 GLN 96 HB2 0.00 0.07 0.17 -0.04 2.15 2.34 1jy3R1 GLN 96 HB3 0.00 -0.07 0.01 -0.04 2.02 1.92 1jy3R1 GLN 96 HG2 0.00 -0.05 0.03 -0.04 2.40 2.33 1jy3R1 GLN 96 HG3 0.00 0.11 0.07 -0.04 2.39 2.53 1jy3R1 GLN 96 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 1jy3R1 GLN 96 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1jy3R1 GLU 97 H 0.00 0.61 -0.03 -0.55 8.60 8.63 1jy3R1 GLU 97 HA 0.00 -0.02 0.40 -0.75 4.29 3.91 1jy3R1 GLU 97 HB2 0.00 0.06 0.15 -0.04 2.09 2.26 1jy3R1 GLU 97 HB3 0.00 0.09 0.17 -0.04 1.99 2.21 1jy3R1 GLU 97 HG2 0.00 -0.03 -0.16 -0.04 2.34 2.10 1jy3R1 GLU 97 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 1jy3R1 ARG 98 H 0.00 0.37 -0.25 -0.55 8.46 8.03 1jy3R1 ARG 98 HA 0.00 -0.02 0.34 -0.75 4.34 3.91 1jy3R1 ARG 98 HB2 0.00 0.20 0.16 -0.04 1.90 2.22 1jy3R1 ARG 98 HB3 0.00 0.00 0.01 -0.04 1.80 1.76 1jy3R1 ARG 98 HG2 0.00 -0.07 0.06 -0.04 1.67 1.61 1jy3R1 ARG 98 HG3 0.00 0.14 0.09 -0.04 1.67 1.86 1jy3R1 ARG 98 HD2 0.00 -0.04 0.01 -0.04 3.22 3.15 1jy3R1 ARG 98 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 1jy3R1 PRO 99 HA 0.00 0.01 0.51 -0.51 4.44 4.45 1jy3R1 PRO 99 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 1jy3R1 PRO 99 HB3 0.00 -0.00 0.12 -0.04 2.02 2.09 1jy3R1 PRO 99 HG2 0.00 0.15 0.14 -0.04 2.03 2.27 1jy3R1 PRO 99 HG3 0.00 0.03 0.12 -0.04 2.03 2.14 1jy3R1 PRO 99 HD2 0.00 0.13 -0.15 -0.04 3.68 3.63 1jy3R1 PRO 99 HD3 0.00 0.08 0.15 -0.04 3.65 3.84 1jy3R1 ILE 100 H 0.00 0.46 -0.21 -0.55 8.25 7.95 1jy3R1 ILE 100 HA 0.00 0.02 0.47 -0.75 4.18 3.92 1jy3R1 ILE 100 HB 0.00 0.11 0.16 -0.04 1.89 2.12 1jy3R1 ILE 100 HG12 0.00 0.18 0.09 -0.04 1.49 1.72 1jy3R1 ILE 100 HG13 0.00 -0.03 -0.00 -0.04 1.21 1.13 1jy3R1 ILE 100 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 1jy3R1 ILE 100 HD13 0.00 -0.02 -0.00 -0.04 0.88 0.82 1jy3R1 ARG 101 H 0.00 0.68 0.01 -0.55 8.46 8.60 1jy3R1 ARG 101 HA 0.00 0.01 0.44 -0.75 4.34 4.04 1jy3R1 ARG 101 HB2 0.00 0.12 0.17 -0.04 1.90 2.15 1jy3R1 ARG 101 HB3 0.00 -0.06 0.03 -0.04 1.80 1.73 1jy3R1 ARG 101 HG2 0.00 0.07 0.12 -0.04 1.67 1.82 1jy3R1 ARG 101 HG3 0.00 -0.03 0.01 -0.04 1.67 1.61 1jy3R1 ARG 101 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 1jy3R1 ARG 101 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 1jy3R1 LYS 102 H 0.00 0.59 -0.05 -0.55 8.42 8.41 1jy3R1 LYS 102 HA 0.00 0.00 0.46 -0.75 4.32 4.03 1jy3R1 LYS 102 HB2 0.00 0.05 0.13 -0.04 1.87 2.01 1jy3R1 LYS 102 HB3 0.00 0.06 0.16 -0.04 1.79 1.97 1jy3R1 LYS 102 HG2 0.00 -0.03 -0.15 -0.04 1.46 1.24 1jy3R1 LYS 102 HG3 0.00 -0.04 0.05 -0.04 1.46 1.44 1jy3R1 LYS 102 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1jy3R1 LYS 102 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1jy3R1 LYS 102 HE2 0.00 0.03 0.01 -0.04 2.99 2.98 1jy3R1 LYS 102 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1jy3R1 SER 103 H 0.00 0.66 -0.13 -0.55 8.46 8.44 1jy3R1 SER 103 HA 0.00 -0.03 0.40 -0.75 4.49 4.11 1jy3R1 SER 103 HB2 0.00 0.13 0.19 -0.04 3.95 4.22 1jy3R1 SER 103 HB3 0.00 -0.08 0.05 -0.04 3.93 3.87 1jy3R1 ILE 104 H 0.00 0.49 -0.24 -0.55 8.25 7.95 1jy3R1 ILE 104 HA 0.00 0.01 0.49 -0.75 4.18 3.92 1jy3R1 ILE 104 HB 0.00 0.13 0.18 -0.04 1.89 2.16 1jy3R1 ILE 104 HG12 0.00 -0.06 0.04 -0.04 1.49 1.43 1jy3R1 ILE 104 HG13 0.00 0.18 0.11 -0.04 1.21 1.45 1jy3R1 ILE 104 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.81 1jy3R1 ILE 104 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.78 1jy3R1 GLU 105 H 0.00 0.47 -0.13 -0.55 8.60 8.39 1jy3R1 GLU 105 HA 0.00 0.03 0.47 -0.75 4.29 4.03 1jy3R1 GLU 105 HB2 0.00 0.09 0.21 -0.04 2.09 2.36 1jy3R1 GLU 105 HB3 0.00 -0.06 0.05 -0.04 1.99 1.93 1jy3R1 GLU 105 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 1jy3R1 GLU 105 HG3 0.00 0.41 0.14 -0.04 2.34 2.85 1jy3R1 ASP 106 H 0.00 0.68 0.02 -0.55 8.40 8.55 1jy3R1 ASP 106 HA 0.00 0.01 0.43 -0.75 4.63 4.31 1jy3R1 ASP 106 HB2 0.00 0.11 0.14 -0.04 2.71 2.92 1jy3R1 ASP 106 HB3 0.00 -0.04 -0.02 -0.04 2.70 2.60 1jy3R1 LEU 107 H 0.00 0.60 -0.19 -0.55 8.37 8.24 1jy3R1 LEU 107 HA 0.00 -0.01 0.45 -0.75 4.35 4.03 1jy3R1 LEU 107 HB2 0.00 0.24 0.20 -0.04 1.64 2.05 1jy3R1 LEU 107 HB3 0.00 0.08 0.13 -0.04 1.64 1.82 1jy3R1 LEU 107 HG 0.00 -0.02 -0.04 -0.04 1.64 1.54 1jy3R1 LEU 107 HD13 0.00 -0.02 0.05 -0.04 0.93 0.91 1jy3R1 LEU 107 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 1jy3R1 ARG 108 H 0.00 0.46 -0.28 -0.55 8.46 8.08 1jy3R1 ARG 108 HA 0.00 0.00 0.40 -0.75 4.34 3.98 1jy3R1 ARG 108 HB2 0.00 0.22 0.20 -0.04 1.90 2.28 1jy3R1 ARG 108 HB3 0.00 -0.08 0.02 -0.04 1.80 1.70 1jy3R1 ARG 108 HG2 0.00 -0.08 0.08 -0.04 1.67 1.62 1jy3R1 ARG 108 HG3 0.00 0.42 0.20 -0.04 1.67 2.25 1jy3R1 ARG 108 HD2 0.00 -0.00 0.07 -0.04 3.22 3.24 1jy3R1 ARG 108 HD3 0.00 -0.05 0.03 -0.04 3.22 3.16 1jy3R1 ASN 109 H 0.00 0.39 -0.17 -0.55 8.53 8.20 1jy3R1 ASN 109 HA 0.00 0.03 0.49 -0.75 4.76 4.53 1jy3R1 ASN 109 HB2 0.00 0.12 0.15 -0.04 2.88 3.11 1jy3R1 ASN 109 HB3 0.00 -0.05 0.03 -0.04 2.79 2.73 1jy3R1 ASN 109 HD21 0.00 -0.05 -0.04 -0.04 7.03 6.90 1jy3R1 ASN 109 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 1jy3R1 THR 110 H 0.00 0.62 -0.07 -0.55 8.28 8.29 1jy3R1 THR 110 HA 0.00 -0.00 0.44 -0.75 4.39 4.07 1jy3R1 THR 110 HB 0.00 0.11 0.14 -0.04 4.32 4.53 1jy3R1 THR 110 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.09 1jy3R1 VAL 111 H 0.00 0.51 -0.26 -0.55 8.24 7.94 1jy3R1 VAL 111 HA 0.00 -0.01 0.40 -0.75 4.13 3.76 1jy3R1 VAL 111 HB 0.00 0.27 0.18 -0.04 2.12 2.53 1jy3R1 VAL 111 HG13 0.00 -0.03 -0.06 -0.04 0.97 0.84 1jy3R1 VAL 111 HG23 0.00 0.08 0.08 -0.04 0.95 1.08 1jy3R1 ASP 112 H 0.00 0.29 -0.36 -0.55 8.40 7.78 1jy3R1 ASP 112 HA 0.00 0.06 0.53 -0.75 4.63 4.47 1jy3R1 ASP 112 HB2 0.00 0.12 0.16 -0.04 2.71 2.95 1jy3R1 ASP 112 HB3 0.00 -0.07 0.06 -0.04 2.70 2.65 1jy3R1 SER 113 H 0.00 0.39 -0.05 -0.55 8.46 8.25 1jy3R1 SER 113 HA 0.00 0.09 0.65 -0.75 4.49 4.48 1jy3R1 SER 113 HB2 0.00 -0.06 0.10 -0.04 3.95 3.95 1jy3R1 SER 113 HB3 0.00 -0.01 0.06 -0.04 3.93 3.93 1jy3R1 VAL 114 H 0.00 0.38 -0.37 -0.55 8.24 7.70 1jy3R1 VAL 114 HA 0.00 -0.01 0.17 -0.75 4.13 3.54 1jy3R1 VAL 114 HB 0.00 0.25 0.07 -0.04 2.12 2.40 1jy3R1 VAL 114 HG13 0.00 -0.03 0.04 -0.04 0.97 0.93 1jy3R1 VAL 114 HG23 0.00 0.08 0.03 -0.04 0.95 1.02