============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 3 1.040 38.071 3.725 10.811 -99.200 -91.000 TRP6 3 1.020 40.417 4.213 10.626 -99.200 -91.000 PHE 11 1.000 41.514 13.549 7.716 -99.200 -91.000 TRP 16 1.040 32.463 23.144 2.537 -99.200 -91.000 TRP6 16 1.020 32.571 24.530 0.580 -99.200 -91.000 HIS 23 0.900 34.723 33.063 -0.590 -99.200 -91.000 PHE 32 1.000 50.399 33.899 12.614 -99.200 -91.000 PHE 37 1.000 42.429 30.624 7.395 -99.200 -91.000 PHE 54 1.000 47.049 2.241 7.953 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pd3A1 GLY 63 HA2 0.06 -0.01 0.22 -0.51 4.01 3.77 1pd3A1 GLY 63 HA3 0.09 -0.02 0.17 -0.51 4.01 3.74 1pd3A1 LYS 64 H 0.09 0.15 0.10 -0.55 8.42 8.21 1pd3A1 LYS 64 HA 0.07 0.07 0.19 -0.75 4.32 3.89 1pd3A1 LYS 64 HB2 0.07 0.02 0.15 -0.04 1.87 2.07 1pd3A1 LYS 64 HB3 0.10 0.03 0.01 -0.04 1.79 1.89 1pd3A1 LYS 64 HG2 0.04 0.04 0.03 -0.04 1.46 1.53 1pd3A1 LYS 64 HG3 0.05 0.01 0.04 -0.04 1.46 1.51 1pd3A1 LYS 64 HD2 0.03 -0.08 0.06 -0.04 1.69 1.66 1pd3A1 LYS 64 HD3 0.04 0.01 -0.03 -0.04 1.68 1.65 1pd3A1 LYS 64 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1pd3A1 LYS 64 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1pd3A1 TRP 65 H 0.31 0.12 -0.17 -0.55 7.97 7.69 1pd3A1 TRP 65 HA 0.02 0.11 0.57 -0.75 4.62 4.57 1pd3A1 TRP 65 HB2 0.03 0.01 0.09 -0.04 3.23 3.33 1pd3A1 TRP 65 HB3 0.05 0.01 0.09 -0.04 3.23 3.35 1pd3A1 TRP 65 HD1 0.01 0.00 0.03 -0.04 7.22 7.22 1pd3A1 TRP 65 HE1 0.00 0.02 -0.00 -0.04 10.20 10.17 1pd3A1 TRP 65 HE3 0.09 -0.01 -0.08 -0.04 7.59 7.55 1pd3A1 TRP 65 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.38 1pd3A1 TRP 65 HZ3 -0.02 0.05 -0.01 -0.04 7.13 7.11 1pd3A1 TRP 65 HH2 -0.07 0.02 -0.01 -0.04 7.19 7.09 1pd3A1 ARG 66 H 0.31 0.20 0.02 -0.55 8.46 8.43 1pd3A1 ARG 66 HA -0.20 0.03 0.57 -0.75 4.34 3.99 1pd3A1 ARG 66 HB2 0.14 0.18 0.17 -0.04 1.90 2.35 1pd3A1 ARG 66 HB3 0.06 0.04 -0.05 -0.04 1.80 1.81 1pd3A1 ARG 66 HG2 0.17 0.01 0.11 -0.04 1.67 1.92 1pd3A1 ARG 66 HG3 0.40 -0.09 0.09 -0.04 1.67 2.03 1pd3A1 ARG 66 HD2 0.16 0.03 0.05 -0.04 3.22 3.41 1pd3A1 ARG 66 HD3 0.13 0.05 0.04 -0.04 3.22 3.40 1pd3A1 GLU 67 H 0.02 0.25 -0.41 -0.55 8.60 7.92 1pd3A1 GLU 67 HA -0.01 0.07 0.27 -0.75 4.29 3.86 1pd3A1 GLU 67 HB2 0.02 0.12 -0.04 -0.04 2.09 2.15 1pd3A1 GLU 67 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 1pd3A1 GLU 67 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.23 1pd3A1 GLU 67 HG3 -0.01 -0.02 -0.13 -0.04 2.34 2.14 1pd3A1 GLN 68 H -0.07 0.43 -0.14 -0.55 8.47 8.14 1pd3A1 GLN 68 HA -0.07 0.04 0.58 -0.75 4.36 4.15 1pd3A1 GLN 68 HB2 -0.09 0.19 0.27 -0.04 2.15 2.49 1pd3A1 GLN 68 HB3 -0.12 -0.04 0.05 -0.04 2.02 1.88 1pd3A1 GLN 68 HG2 -0.04 -0.03 0.07 -0.04 2.40 2.36 1pd3A1 GLN 68 HG3 -0.01 0.02 0.06 -0.04 2.39 2.41 1pd3A1 GLN 68 HE21 0.04 -0.02 -0.00 -0.04 6.97 6.95 1pd3A1 GLN 68 HE22 0.03 -0.00 0.01 -0.04 7.69 7.69 1pd3A1 LEU 69 H -0.38 0.55 -0.12 -0.55 8.37 7.88 1pd3A1 LEU 69 HA -0.36 0.02 0.40 -0.75 4.35 3.66 1pd3A1 LEU 69 HB2 -0.44 0.10 0.22 -0.04 1.64 1.48 1pd3A1 LEU 69 HB3 -0.12 -0.02 -0.03 -0.04 1.64 1.43 1pd3A1 LEU 69 HG -1.19 0.04 0.06 -0.04 1.64 0.51 1pd3A1 LEU 69 HD13 -0.83 -0.00 0.01 -0.04 0.93 0.07 1pd3A1 LEU 69 HD23 -0.37 -0.01 0.03 -0.04 0.89 0.49 1pd3A1 GLY 70 H -0.07 0.62 -0.04 -0.55 8.43 8.39 1pd3A1 GLY 70 HA2 0.18 -0.03 0.39 -0.51 4.01 4.04 1pd3A1 GLY 70 HA3 0.02 0.14 0.32 -0.51 4.01 3.98 1pd3A1 GLN 71 H -0.06 0.33 -0.65 -0.55 8.47 7.55 1pd3A1 GLN 71 HA -0.01 0.04 0.50 -0.75 4.36 4.14 1pd3A1 GLN 71 HB2 -0.05 0.09 0.15 -0.04 2.15 2.29 1pd3A1 GLN 71 HB3 -0.03 -0.08 0.06 -0.04 2.02 1.93 1pd3A1 GLN 71 HG2 -0.03 -0.06 0.01 -0.04 2.40 2.28 1pd3A1 GLN 71 HG3 -0.02 0.08 -0.01 -0.04 2.39 2.40 1pd3A1 GLN 71 HE21 -0.01 -0.05 -0.08 -0.04 6.97 6.78 1pd3A1 GLN 71 HE22 -0.02 0.00 -0.06 -0.04 7.69 7.57 1pd3A1 LYS 72 H -0.13 0.50 -0.02 -0.55 8.42 8.22 1pd3A1 LYS 72 HA -0.09 -0.01 0.56 -0.75 4.32 4.03 1pd3A1 LYS 72 HB2 -0.34 0.16 0.27 -0.04 1.87 1.92 1pd3A1 LYS 72 HB3 -0.27 -0.08 0.10 -0.04 1.79 1.51 1pd3A1 LYS 72 HG2 -0.10 -0.06 0.06 -0.04 1.46 1.32 1pd3A1 LYS 72 HG3 -0.14 0.19 0.12 -0.04 1.46 1.59 1pd3A1 LYS 72 HD2 -0.18 -0.00 0.00 -0.04 1.69 1.47 1pd3A1 LYS 72 HD3 -0.14 -0.03 0.03 -0.04 1.68 1.50 1pd3A1 LYS 72 HE2 -0.06 -0.02 0.00 -0.04 2.99 2.87 1pd3A1 LYS 72 HE3 -0.07 0.01 0.00 -0.04 2.99 2.89 1pd3A1 PHE 73 H -0.02 0.56 -0.11 -0.55 8.34 8.22 1pd3A1 PHE 73 HA -0.02 -0.00 0.33 -0.75 4.62 4.18 1pd3A1 PHE 73 HB2 -0.05 0.08 0.15 -0.04 3.15 3.29 1pd3A1 PHE 73 HB3 -0.02 -0.01 0.02 -0.04 3.06 3.01 1pd3A1 PHE 73 HD2 -0.06 -0.01 -0.11 -0.04 7.28 7.05 1pd3A1 PHE 73 HE2 -0.09 -0.01 -0.06 -0.04 7.38 7.17 1pd3A1 PHE 73 HZ -0.07 -0.00 -0.06 -0.04 7.32 7.15 1pd3A1 GLU 74 H 0.11 0.48 -0.07 -0.55 8.60 8.58 1pd3A1 GLU 74 HA 0.10 -0.00 0.51 -0.75 4.29 4.14 1pd3A1 GLU 74 HB2 0.04 0.20 0.25 -0.04 2.09 2.54 1pd3A1 GLU 74 HB3 0.02 0.07 -0.05 -0.04 1.99 1.99 1pd3A1 GLU 74 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1pd3A1 GLU 74 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.26 1pd3A1 GLU 75 H 0.04 0.55 -0.27 -0.55 8.60 8.38 1pd3A1 GLU 75 HA 0.17 0.01 0.62 -0.75 4.29 4.34 1pd3A1 GLU 75 HB2 0.03 0.05 0.14 -0.04 2.09 2.27 1pd3A1 GLU 75 HB3 0.02 0.13 0.24 -0.04 1.99 2.34 1pd3A1 GLU 75 HG2 0.04 -0.01 0.00 -0.04 2.34 2.33 1pd3A1 GLU 75 HG3 0.09 -0.03 -0.23 -0.04 2.34 2.13 1pd3A1 ILE 76 H 0.05 0.66 0.05 -0.55 8.25 8.46 1pd3A1 ILE 76 HA 0.05 -0.00 0.48 -0.75 4.18 3.95 1pd3A1 ILE 76 HB 0.10 0.13 0.16 -0.04 1.89 2.24 1pd3A1 ILE 76 HG12 -0.02 -0.06 0.05 -0.04 1.49 1.42 1pd3A1 ILE 76 HG13 -0.05 0.22 0.12 -0.04 1.21 1.46 1pd3A1 ILE 76 HG23 0.06 -0.02 -0.09 -0.04 0.93 0.84 1pd3A1 ILE 76 HD13 -0.15 -0.02 -0.05 -0.04 0.88 0.61 1pd3A1 ARG 77 H 0.14 0.58 -0.23 -0.55 8.46 8.40 1pd3A1 ARG 77 HA 0.10 0.00 0.25 -0.75 4.34 3.94 1pd3A1 ARG 77 HB2 0.11 0.04 0.08 -0.04 1.90 2.09 1pd3A1 ARG 77 HB3 0.14 0.08 0.16 -0.04 1.80 2.13 1pd3A1 ARG 77 HG2 0.11 -0.02 -0.08 -0.04 1.67 1.63 1pd3A1 ARG 77 HG3 0.08 -0.05 0.05 -0.04 1.67 1.71 1pd3A1 ARG 77 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.20 1pd3A1 ARG 77 HD3 0.05 0.01 -0.04 -0.04 3.22 3.20 1pd3A1 TRP 78 H 0.30 0.54 -0.08 -0.55 7.97 8.18 1pd3A1 TRP 78 HA 0.01 -0.03 0.34 -0.75 4.62 4.18 1pd3A1 TRP 78 HB2 0.00 0.00 0.17 -0.04 3.23 3.37 1pd3A1 TRP 78 HB3 0.00 0.12 0.29 -0.04 3.23 3.61 1pd3A1 TRP 78 HD1 -0.00 0.03 -0.01 -0.04 7.22 7.20 1pd3A1 TRP 78 HE1 -0.00 -0.01 -0.04 -0.04 10.20 10.11 1pd3A1 TRP 78 HE3 -0.02 0.01 0.03 -0.04 7.59 7.57 1pd3A1 TRP 78 HZ2 -0.02 0.00 -0.02 -0.04 7.44 7.37 1pd3A1 TRP 78 HZ3 -0.06 0.00 -0.01 -0.04 7.13 7.02 1pd3A1 TRP 78 HH2 -0.06 0.01 -0.02 -0.04 7.19 7.08 1pd3A1 LEU 79 H 0.13 0.82 -0.03 -0.55 8.37 8.74 1pd3A1 LEU 79 HA -0.36 -0.05 0.40 -0.75 4.35 3.59 1pd3A1 LEU 79 HB2 0.01 0.12 0.12 -0.04 1.64 1.85 1pd3A1 LEU 79 HB3 -0.04 -0.08 0.05 -0.04 1.64 1.53 1pd3A1 LEU 79 HG 0.14 0.28 0.12 -0.04 1.64 2.14 1pd3A1 LEU 79 HD13 0.04 -0.04 -0.05 -0.04 0.93 0.85 1pd3A1 LEU 79 HD23 0.03 -0.03 0.01 -0.04 0.89 0.86 1pd3A1 ILE 80 H 0.02 0.74 -0.12 -0.55 8.25 8.34 1pd3A1 ILE 80 HA 0.07 -0.00 0.85 -0.75 4.18 4.35 1pd3A1 ILE 80 HB 0.07 0.14 0.19 -0.04 1.89 2.25 1pd3A1 ILE 80 HG12 0.06 -0.07 0.03 -0.04 1.49 1.46 1pd3A1 ILE 80 HG13 0.04 0.01 0.00 -0.04 1.21 1.22 1pd3A1 ILE 80 HG23 0.24 -0.04 -0.08 -0.04 0.93 1.02 1pd3A1 ILE 80 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.80 1pd3A1 GLU 81 H -0.07 0.70 0.03 -0.55 8.60 8.71 1pd3A1 GLU 81 HA -0.10 -0.01 0.49 -0.75 4.29 3.92 1pd3A1 GLU 81 HB2 -0.24 0.15 0.15 -0.04 2.09 2.11 1pd3A1 GLU 81 HB3 -0.12 -0.06 0.00 -0.04 1.99 1.77 1pd3A1 GLU 81 HG2 0.03 0.17 0.08 -0.04 2.34 2.58 1pd3A1 GLU 81 HG3 0.10 -0.05 -0.04 -0.04 2.34 2.32 1pd3A1 GLU 82 H -0.48 0.50 -0.14 -0.55 8.60 7.93 1pd3A1 GLU 82 HA -0.34 0.04 0.47 -0.75 4.29 3.70 1pd3A1 GLU 82 HB2 -0.43 0.14 0.19 -0.04 2.09 1.95 1pd3A1 GLU 82 HB3 -0.33 -0.04 -0.04 -0.04 1.99 1.53 1pd3A1 GLU 82 HG2 -1.27 -0.05 0.02 -0.04 2.34 0.99 1pd3A1 GLU 82 HG3 -1.81 0.25 0.02 -0.04 2.34 0.76 1pd3A1 VAL 83 H -0.14 0.56 0.01 -0.55 8.24 8.11 1pd3A1 VAL 83 HA -0.07 0.08 0.76 -0.75 4.13 4.14 1pd3A1 VAL 83 HB 0.03 -0.04 0.10 -0.04 2.12 2.16 1pd3A1 VAL 83 HG13 -0.02 0.06 0.07 -0.04 0.97 1.04 1pd3A1 VAL 83 HG23 0.18 0.02 0.03 -0.04 0.95 1.14 1pd3A1 ARG 84 H -0.22 0.49 -0.24 -0.55 8.46 7.93 1pd3A1 ARG 84 HA -0.79 -0.04 0.25 -0.75 4.34 3.01 1pd3A1 ARG 84 HB2 -1.52 -0.07 0.08 -0.04 1.90 0.36 1pd3A1 ARG 84 HB3 -0.39 0.09 0.16 -0.04 1.80 1.63 1pd3A1 ARG 84 HG2 -0.33 -0.05 -0.03 -0.04 1.67 1.21 1pd3A1 ARG 84 HG3 -0.28 0.08 -0.32 -0.04 1.67 1.11 1pd3A1 ARG 84 HD2 -0.61 -0.00 0.12 -0.04 3.22 2.69 1pd3A1 ARG 84 HD3 -1.00 -0.05 0.02 -0.04 3.22 2.15 1pd3A1 HIS 85 H -0.09 0.33 -0.38 -0.55 8.41 7.72 1pd3A1 HIS 85 HA -0.15 0.02 0.44 -0.75 4.63 4.20 1pd3A1 HIS 85 HB2 -0.15 -0.02 0.13 -0.04 3.26 3.19 1pd3A1 HIS 85 HB3 -0.18 0.07 0.24 -0.04 3.20 3.28 1pd3A1 HIS 85 HD2 -0.09 0.00 -0.06 -0.04 6.97 6.78 1pd3A1 HIS 85 HE1 -0.02 -0.04 0.01 -0.04 7.75 7.65 1pd3A1 ARG 86 H -0.11 0.43 -0.19 -0.55 8.46 8.05 1pd3A1 ARG 86 HA -0.25 0.05 0.62 -0.75 4.34 4.00 1pd3A1 ARG 86 HB2 -0.08 0.10 0.12 -0.04 1.90 2.00 1pd3A1 ARG 86 HB3 -0.08 -0.10 0.15 -0.04 1.80 1.72 1pd3A1 ARG 86 HG2 -0.14 -0.01 -0.01 -0.04 1.67 1.46 1pd3A1 ARG 86 HG3 -0.06 0.21 0.10 -0.04 1.67 1.88 1pd3A1 ARG 86 HD2 -0.04 -0.03 0.03 -0.04 3.22 3.14 1pd3A1 ARG 86 HD3 -0.05 -0.04 0.04 -0.04 3.22 3.12 1pd3A1 LEU 87 H -0.17 0.41 -0.61 -0.55 8.37 7.45 1pd3A1 LEU 87 HA -0.07 0.13 0.94 -0.75 4.35 4.60 1pd3A1 LEU 87 HB2 -0.14 0.08 0.01 -0.04 1.64 1.54 1pd3A1 LEU 87 HB3 -0.04 -0.13 -0.03 -0.04 1.64 1.40 1pd3A1 LEU 87 HG -0.10 0.24 -0.12 -0.04 1.64 1.62 1pd3A1 LEU 87 HD13 0.04 -0.04 -0.09 -0.04 0.93 0.80 1pd3A1 LEU 87 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.75 1pd3A1 LYS 88 H -0.04 0.23 0.06 -0.55 8.42 8.10 1pd3A1 LYS 88 HA -0.06 0.19 0.83 -0.75 4.32 4.52 1pd3A1 LYS 88 HB2 -0.04 -0.03 0.19 -0.04 1.87 1.95 1pd3A1 LYS 88 HB3 -0.03 -0.04 0.05 -0.04 1.79 1.73 1pd3A1 LYS 88 HG2 -0.07 0.06 -0.19 -0.04 1.46 1.22 1pd3A1 LYS 88 HG3 -0.04 -0.05 -0.00 -0.04 1.46 1.32 1pd3A1 LYS 88 HD2 -0.04 -0.08 0.04 -0.04 1.69 1.56 1pd3A1 LYS 88 HD3 -0.07 0.17 0.17 -0.04 1.68 1.90 1pd3A1 LYS 88 HE2 -0.13 0.16 -0.05 -0.04 2.99 2.94 1pd3A1 LYS 88 HE3 -0.07 -0.06 -0.03 -0.04 2.99 2.79 1pd3A1 ILE 89 H -0.03 0.37 0.11 -0.55 8.25 8.14 1pd3A1 ILE 89 HA 0.01 0.13 0.77 -0.75 4.18 4.33 1pd3A1 ILE 89 HB 0.03 -0.11 0.04 -0.04 1.89 1.81 1pd3A1 ILE 89 HG12 -0.05 0.05 -0.25 -0.04 1.49 1.20 1pd3A1 ILE 89 HG13 -0.03 0.05 -0.09 -0.04 1.21 1.09 1pd3A1 ILE 89 HG23 0.04 0.00 -0.13 -0.04 0.93 0.80 1pd3A1 ILE 89 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.70 1pd3A1 THR 90 H 0.02 0.07 0.20 -0.55 8.28 8.02 1pd3A1 THR 90 HA 0.00 0.26 0.58 -0.75 4.39 4.48 1pd3A1 THR 90 HB 0.01 -0.01 0.10 -0.04 4.32 4.38 1pd3A1 THR 90 HG23 0.01 0.04 -0.00 -0.04 1.22 1.23 1pd3A1 GLU 91 H 0.01 0.20 0.19 -0.55 8.60 8.45 1pd3A1 GLU 91 HA 0.01 0.13 0.10 -0.75 4.29 3.77 1pd3A1 GLU 91 HB2 0.00 0.02 0.15 -0.04 2.09 2.22 1pd3A1 GLU 91 HB3 0.01 0.01 -0.04 -0.04 1.99 1.93 1pd3A1 GLU 91 HG2 0.00 0.02 0.02 -0.04 2.34 2.35 1pd3A1 GLU 91 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 1pd3A1 ASN 92 H 0.02 -0.02 -0.22 -0.55 8.53 7.76 1pd3A1 ASN 92 HA 0.02 0.37 0.91 -0.75 4.76 5.31 1pd3A1 ASN 92 HB2 0.02 -0.06 0.02 -0.04 2.88 2.82 1pd3A1 ASN 92 HB3 0.03 -0.01 0.09 -0.04 2.79 2.85 1pd3A1 ASN 92 HD21 0.01 0.03 -0.00 -0.04 7.03 7.03 1pd3A1 ASN 92 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.64 1pd3A1 SER 93 H 0.04 0.34 -0.17 -0.55 8.46 8.12 1pd3A1 SER 93 HA 0.08 0.10 0.58 -0.75 4.49 4.50 1pd3A1 SER 93 HB2 0.11 -0.08 0.18 -0.04 3.95 4.12 1pd3A1 SER 93 HB3 0.06 -0.02 0.21 -0.04 3.93 4.14 1pd3A1 PHE 94 H 0.24 0.18 0.19 -0.55 8.34 8.40 1pd3A1 PHE 94 HA 0.01 0.14 0.65 -0.75 4.62 4.67 1pd3A1 PHE 94 HB2 0.01 0.08 0.17 -0.04 3.15 3.36 1pd3A1 PHE 94 HB3 0.01 -0.04 0.17 -0.04 3.06 3.15 1pd3A1 PHE 94 HD2 0.00 -0.01 -0.11 -0.04 7.28 7.12 1pd3A1 PHE 94 HE2 -0.02 0.03 -0.04 -0.04 7.38 7.30 1pd3A1 PHE 94 HZ -0.03 0.03 -0.02 -0.04 7.32 7.26 1pd3A1 GLU 95 H 0.21 0.03 -0.22 -0.55 8.60 8.07 1pd3A1 GLU 95 HA -0.05 0.16 0.44 -0.75 4.29 4.08 1pd3A1 GLU 95 HB2 0.19 -0.00 0.09 -0.04 2.09 2.33 1pd3A1 GLU 95 HB3 0.13 -0.08 0.03 -0.04 1.99 2.03 1pd3A1 GLU 95 HG2 0.24 0.05 -0.13 -0.04 2.34 2.45 1pd3A1 GLU 95 HG3 0.22 0.01 -0.02 -0.04 2.34 2.51 1pd3A1 GLN 96 H 0.08 0.05 -0.12 -0.55 8.47 7.93 1pd3A1 GLN 96 HA 0.11 0.08 0.58 -0.75 4.36 4.38 1pd3A1 GLN 96 HB2 0.03 0.02 -0.02 -0.04 2.15 2.14 1pd3A1 GLN 96 HB3 0.03 0.03 0.03 -0.04 2.02 2.06 1pd3A1 GLN 96 HG2 0.01 -0.01 -0.07 -0.04 2.40 2.29 1pd3A1 GLN 96 HG3 0.01 0.03 -0.39 -0.04 2.39 2.00 1pd3A1 GLN 96 HE21 -0.05 0.05 -0.03 -0.04 6.97 6.90 1pd3A1 GLN 96 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.56 1pd3A1 ILE 97 H -0.03 0.53 -0.24 -0.55 8.25 7.96 1pd3A1 ILE 97 HA -0.03 0.03 0.30 -0.75 4.18 3.72 1pd3A1 ILE 97 HB -0.14 0.04 0.13 -0.04 1.89 1.88 1pd3A1 ILE 97 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.43 1pd3A1 ILE 97 HG13 -0.00 0.03 -0.07 -0.04 1.21 1.13 1pd3A1 ILE 97 HG23 -0.08 -0.01 -0.11 -0.04 0.93 0.69 1pd3A1 ILE 97 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.77 1pd3A1 THR 98 H -0.31 0.53 -0.30 -0.55 8.28 7.65 1pd3A1 THR 98 HA -0.26 -0.00 0.43 -0.75 4.39 3.81 1pd3A1 THR 98 HB -0.46 0.11 0.21 -0.04 4.32 4.13 1pd3A1 THR 98 HG23 -0.30 -0.02 0.00 -0.04 1.22 0.87 1pd3A1 PHE 99 H 0.05 0.58 -0.06 -0.55 8.34 8.35 1pd3A1 PHE 99 HA -0.06 -0.01 0.23 -0.75 4.62 4.02 1pd3A1 PHE 99 HB2 -0.06 0.10 0.25 -0.04 3.15 3.41 1pd3A1 PHE 99 HB3 -0.04 -0.02 -0.02 -0.04 3.06 2.94 1pd3A1 PHE 99 HD2 -0.04 0.06 -0.01 -0.04 7.28 7.25 1pd3A1 PHE 99 HE2 -0.03 0.01 -0.02 -0.04 7.38 7.30 1pd3A1 PHE 99 HZ -0.03 0.00 -0.11 -0.04 7.32 7.14 1pd3A1 MET 100 H 0.08 0.63 -0.11 -0.55 8.47 8.52 1pd3A1 MET 100 HA 0.05 -0.02 0.37 -0.75 4.52 4.17 1pd3A1 MET 100 HB2 0.00 0.16 0.13 -0.04 2.15 2.41 1pd3A1 MET 100 HB3 0.01 -0.05 0.01 -0.04 2.03 1.95 1pd3A1 MET 100 HG2 0.02 -0.05 0.04 -0.04 2.63 2.60 1pd3A1 MET 100 HG3 0.04 0.08 0.04 -0.04 2.56 2.67 1pd3A1 MET 100 HE3 0.00 0.02 -0.13 -0.04 2.10 1.96 1pd3A1 GLN 101 H -0.04 0.51 -0.28 -0.55 8.47 8.12 1pd3A1 GLN 101 HA -0.02 -0.01 0.37 -0.75 4.36 3.95 1pd3A1 GLN 101 HB2 -0.05 0.12 0.14 -0.04 2.15 2.32 1pd3A1 GLN 101 HB3 -0.08 0.15 0.23 -0.04 2.02 2.27 1pd3A1 GLN 101 HG2 -0.04 -0.04 0.00 -0.04 2.40 2.28 1pd3A1 GLN 101 HG3 -0.03 -0.04 0.05 -0.04 2.39 2.32 1pd3A1 GLN 101 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.85 1pd3A1 GLN 101 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 1pd3A1 ALA 102 H -0.04 0.48 -0.14 -0.55 8.40 8.16 1pd3A1 ALA 102 HA -0.03 0.00 0.37 -0.75 4.34 3.93 1pd3A1 ALA 102 HB3 -0.06 0.03 0.06 -0.04 1.41 1.40 1pd3A1 LEU 103 H 0.04 0.64 0.00 -0.55 8.37 8.51 1pd3A1 LEU 103 HA 0.05 0.00 0.49 -0.75 4.35 4.13 1pd3A1 LEU 103 HB2 0.05 0.09 0.17 -0.04 1.64 1.90 1pd3A1 LEU 103 HB3 0.04 -0.05 0.03 -0.04 1.64 1.62 1pd3A1 LEU 103 HG 0.12 0.04 0.06 -0.04 1.64 1.82 1pd3A1 LEU 103 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.85 1pd3A1 LEU 103 HD23 0.08 -0.02 -0.00 -0.04 0.89 0.91 1pd3A1 GLN 104 H 0.01 0.68 -0.12 -0.55 8.47 8.49 1pd3A1 GLN 104 HA -0.00 0.00 0.34 -0.75 4.36 3.95 1pd3A1 GLN 104 HB2 -0.01 0.09 0.08 -0.04 2.15 2.27 1pd3A1 GLN 104 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.94 1pd3A1 GLN 104 HG2 0.00 -0.07 0.03 -0.04 2.40 2.31 1pd3A1 GLN 104 HG3 0.00 0.29 0.15 -0.04 2.39 2.80 1pd3A1 GLN 104 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1pd3A1 GLN 104 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.62 1pd3A1 LEU 105 H -0.01 0.42 -0.30 -0.55 8.37 7.92 1pd3A1 LEU 105 HA -0.02 0.02 0.42 -0.75 4.35 4.02 1pd3A1 LEU 105 HB2 -0.02 0.20 0.21 -0.04 1.64 1.99 1pd3A1 LEU 105 HB3 -0.01 0.07 0.21 -0.04 1.64 1.87 1pd3A1 LEU 105 HG -0.02 -0.05 0.01 -0.04 1.64 1.55 1pd3A1 LEU 105 HD13 -0.02 -0.01 0.06 -0.04 0.93 0.92 1pd3A1 LEU 105 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 1pd3A1 LEU 106 H -0.00 0.56 -0.10 -0.55 8.37 8.27 1pd3A1 LEU 106 HA -0.04 -0.03 0.38 -0.75 4.35 3.91 1pd3A1 LEU 106 HB2 0.03 0.34 0.24 -0.04 1.64 2.21 1pd3A1 LEU 106 HB3 0.03 0.08 0.14 -0.04 1.64 1.85 1pd3A1 LEU 106 HG 0.10 -0.02 -0.04 -0.04 1.64 1.65 1pd3A1 LEU 106 HD13 0.18 -0.03 0.02 -0.04 0.93 1.06 1pd3A1 LEU 106 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.81 1pd3A1 LEU 107 H -0.02 0.70 -0.01 -0.55 8.37 8.49 1pd3A1 LEU 107 HA -0.05 -0.01 0.54 -0.75 4.35 4.06 1pd3A1 LEU 107 HB2 -0.02 0.12 0.12 -0.04 1.64 1.82 1pd3A1 LEU 107 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.54 1pd3A1 LEU 107 HG 0.00 0.02 0.08 -0.04 1.64 1.71 1pd3A1 LEU 107 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1pd3A1 LEU 107 HD23 0.00 -0.02 0.01 -0.04 0.89 0.85 1pd3A1 GLU 108 H -0.05 0.46 -0.31 -0.55 8.60 8.15 1pd3A1 GLU 108 HA -0.05 0.01 0.33 -0.75 4.29 3.82 1pd3A1 GLU 108 HB2 -0.03 0.03 0.13 -0.04 2.09 2.17 1pd3A1 GLU 108 HB3 -0.04 0.15 0.25 -0.04 1.99 2.30 1pd3A1 GLU 108 HG2 -0.04 -0.03 -0.16 -0.04 2.34 2.07 1pd3A1 GLU 108 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.28 1pd3A1 VAL 109 H -0.13 0.59 -0.01 -0.55 8.24 8.14 1pd3A1 VAL 109 HA -0.15 0.01 0.34 -0.75 4.13 3.58 1pd3A1 VAL 109 HB -0.24 0.12 0.18 -0.04 2.12 2.14 1pd3A1 VAL 109 HG13 -0.40 -0.02 -0.14 -0.04 0.97 0.36 1pd3A1 VAL 109 HG23 -0.06 0.02 0.03 -0.04 0.95 0.89 1pd3A1 GLU 110 H -0.40 0.52 -0.06 -0.55 8.60 8.11 1pd3A1 GLU 110 HA -0.46 -0.04 0.58 -0.75 4.29 3.61 1pd3A1 GLU 110 HB2 -0.35 0.05 0.16 -0.04 2.09 1.90 1pd3A1 GLU 110 HB3 -0.16 0.13 0.16 -0.04 1.99 2.08 1pd3A1 GLU 110 HG2 -0.07 0.02 -0.07 -0.04 2.34 2.18 1pd3A1 GLU 110 HG3 -0.09 -0.07 0.10 -0.04 2.34 2.25 1pd3A1 GLN 111 H -0.11 0.67 -0.13 -0.55 8.47 8.35 1pd3A1 GLN 111 HA -0.04 0.01 0.53 -0.75 4.36 4.10 1pd3A1 GLN 111 HB2 -0.04 0.11 0.08 -0.04 2.15 2.26 1pd3A1 GLN 111 HB3 -0.02 -0.07 0.03 -0.04 2.02 1.92 1pd3A1 GLN 111 HG2 -0.05 0.30 0.13 -0.04 2.40 2.74 1pd3A1 GLN 111 HG3 -0.03 -0.07 -0.01 -0.04 2.39 2.25 1pd3A1 GLN 111 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1pd3A1 GLN 111 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1pd3A1 GLU 112 H -0.09 0.46 -0.24 -0.55 8.60 8.18 1pd3A1 GLU 112 HA 0.01 0.05 0.50 -0.75 4.29 4.09 1pd3A1 GLU 112 HB2 -0.08 0.16 0.23 -0.04 2.09 2.36 1pd3A1 GLU 112 HB3 -0.03 -0.05 -0.03 -0.04 1.99 1.83 1pd3A1 GLU 112 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 1pd3A1 GLU 112 HG3 -0.02 0.06 0.01 -0.04 2.34 2.34 1pd3A1 ILE 113 H -0.11 0.55 0.04 -0.55 8.25 8.18 1pd3A1 ILE 113 HA 0.01 0.03 0.66 -0.75 4.18 4.12 1pd3A1 ILE 113 HB -0.10 0.12 0.21 -0.04 1.89 2.08 1pd3A1 ILE 113 HG12 -0.06 -0.04 0.07 -0.04 1.49 1.41 1pd3A1 ILE 113 HG13 -0.10 0.03 0.05 -0.04 1.21 1.15 1pd3A1 ILE 113 HG23 -0.02 -0.02 -0.01 -0.04 0.93 0.83 1pd3A1 ILE 113 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 1pd3A1 ARG 114 H -0.01 0.35 -0.49 -0.55 8.46 7.75 1pd3A1 ARG 114 HA 0.04 0.01 0.34 -0.75 4.34 3.98 1pd3A1 ARG 114 HB2 -0.01 0.12 0.17 -0.04 1.90 2.14 1pd3A1 ARG 114 HB3 0.01 0.11 0.06 -0.04 1.80 1.94 1pd3A1 ARG 114 HG2 0.02 -0.02 0.08 -0.04 1.67 1.71 1pd3A1 ARG 114 HG3 0.01 -0.05 0.05 -0.04 1.67 1.65 1pd3A1 ARG 114 HD2 0.00 -0.05 0.01 -0.04 3.22 3.14 1pd3A1 ARG 114 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 1pd3A1 THR 115 H 0.08 0.23 -0.55 -0.55 8.28 7.49 1pd3A1 THR 115 HA 0.06 0.11 0.41 -0.75 4.39 4.22 1pd3A1 THR 115 HB 0.04 0.19 0.19 -0.04 4.32 4.70 1pd3A1 THR 115 HG23 0.05 -0.03 -0.09 -0.04 1.22 1.11 1pd3A1 PHE 116 H 0.25 0.35 -0.11 -0.55 8.34 8.28 1pd3A1 PHE 116 HA 0.04 0.01 0.30 -0.75 4.62 4.21 1pd3A1 PHE 116 HB2 0.07 0.12 0.13 -0.04 3.15 3.43 1pd3A1 PHE 116 HB3 0.09 0.10 0.02 -0.04 3.06 3.23 1pd3A1 PHE 116 HD2 0.12 0.02 0.03 -0.04 7.28 7.41 1pd3A1 PHE 116 HE2 0.07 -0.03 0.01 -0.04 7.38 7.39 1pd3A1 PHE 116 HZ 0.03 -0.03 0.01 -0.04 7.32 7.29