============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 9 1.000 121.407 80.791 11.970 -99.200 -91.000 HIS 13 0.900 128.826 76.160 26.899 -99.200 -91.000 HIS 16 0.900 120.598 83.873 21.063 -99.200 -91.000 TYR 17 0.840 117.970 76.287 19.162 -99.200 -91.000 TYR 32 0.840 116.913 80.506 6.679 -99.200 -91.000 TYR 38 0.840 113.179 86.673 16.952 -99.200 -91.000 TYR 39 0.840 113.313 78.562 21.853 -99.200 -91.000 TRP 48 1.040 111.444 84.534 26.263 -99.200 -91.000 TRP6 48 1.020 110.176 82.580 25.900 -99.200 -91.000 TYR 58 0.840 102.069 79.495 1.835 -99.200 -91.000 TRP 59 1.040 106.078 78.489 4.583 -99.200 -91.000 TRP6 59 1.020 106.724 77.382 2.596 -99.200 -91.000 PHE 80 1.000 99.748 74.756 15.718 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iblP1 MET 1 HA 0.03 -0.03 0.23 -0.75 4.52 4.00 1iblP1 MET 1 HB2 0.02 0.00 0.05 -0.04 2.15 2.19 1iblP1 MET 1 HB3 0.01 -0.09 0.11 -0.04 2.03 2.02 1iblP1 MET 1 HG2 0.02 0.06 -0.42 -0.04 2.63 2.25 1iblP1 MET 1 HG3 0.02 0.08 -0.05 -0.04 2.56 2.57 1iblP1 MET 1 HE3 0.01 -0.03 -0.02 -0.04 2.10 2.01 1iblP1 VAL 2 H 0.05 0.12 0.08 -0.55 8.24 7.94 1iblP1 VAL 2 HA -0.01 0.09 0.69 -0.75 4.13 4.15 1iblP1 VAL 2 HB 0.02 -0.05 0.00 -0.04 2.12 2.05 1iblP1 VAL 2 HG13 0.16 0.01 0.02 -0.04 0.97 1.12 1iblP1 VAL 2 HG23 -0.17 -0.03 -0.11 -0.04 0.95 0.60 1iblP1 LYS 3 H -0.05 0.78 0.54 -0.55 8.42 9.13 1iblP1 LYS 3 HA -0.01 0.09 1.14 -0.75 4.32 4.78 1iblP1 LYS 3 HB2 -0.02 -0.06 0.05 -0.04 1.87 1.79 1iblP1 LYS 3 HB3 -0.01 0.01 0.13 -0.04 1.79 1.88 1iblP1 LYS 3 HG2 0.00 0.08 -0.12 -0.04 1.46 1.38 1iblP1 LYS 3 HG3 -0.00 0.12 -0.12 -0.04 1.46 1.42 1iblP1 LYS 3 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1iblP1 LYS 3 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.60 1iblP1 LYS 3 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.85 1iblP1 LYS 3 HE3 0.00 0.04 -0.10 -0.04 2.99 2.90 1iblP1 ILE 4 H -0.01 0.52 0.06 -0.55 8.25 8.27 1iblP1 ILE 4 HA -0.09 0.31 0.85 -0.75 4.18 4.49 1iblP1 ILE 4 HB 0.02 -0.08 0.02 -0.04 1.89 1.81 1iblP1 ILE 4 HG12 -0.07 0.04 -0.26 -0.04 1.49 1.15 1iblP1 ILE 4 HG13 0.03 -0.02 -0.50 -0.04 1.21 0.67 1iblP1 ILE 4 HG23 -0.02 -0.02 -0.22 -0.04 0.93 0.63 1iblP1 ILE 4 HD13 0.12 -0.00 -0.20 -0.04 0.88 0.75 1iblP1 ARG 5 H -0.05 0.75 0.22 -0.55 8.46 8.83 1iblP1 ARG 5 HA -0.01 0.00 0.93 -0.75 4.34 4.50 1iblP1 ARG 5 HB2 -0.01 -0.13 0.19 -0.04 1.90 1.91 1iblP1 ARG 5 HB3 -0.01 -0.00 -0.16 -0.04 1.80 1.58 1iblP1 ARG 5 HG2 -0.01 0.06 -0.15 -0.04 1.67 1.52 1iblP1 ARG 5 HG3 0.01 0.19 -0.21 -0.04 1.67 1.62 1iblP1 ARG 5 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.07 1iblP1 ARG 5 HD3 -0.01 -0.04 -0.15 -0.04 3.22 2.98 1iblP1 LEU 6 H -0.01 0.06 0.16 -0.55 8.37 8.03 1iblP1 LEU 6 HA 0.08 0.22 0.67 -0.75 4.35 4.57 1iblP1 LEU 6 HB2 -0.10 -0.05 0.09 -0.04 1.64 1.54 1iblP1 LEU 6 HB3 -0.07 0.03 -0.14 -0.04 1.64 1.42 1iblP1 LEU 6 HG 0.12 0.01 -0.18 -0.04 1.64 1.55 1iblP1 LEU 6 HD13 -0.04 -0.02 -0.24 -0.04 0.93 0.59 1iblP1 LEU 6 HD23 -0.36 0.01 -0.11 -0.04 0.89 0.39 1iblP1 ALA 7 H 0.25 0.03 0.26 -0.55 8.40 8.39 1iblP1 ALA 7 HA 0.10 0.16 0.87 -0.75 4.34 4.72 1iblP1 ALA 7 HB3 0.16 0.04 0.05 -0.04 1.41 1.62 1iblP1 ARG 8 H -0.02 0.14 0.07 -0.55 8.46 8.10 1iblP1 ARG 8 HA -0.19 0.02 0.56 -0.75 4.34 3.97 1iblP1 ARG 8 HB2 -0.04 -0.01 0.11 -0.04 1.90 1.91 1iblP1 ARG 8 HB3 -0.15 0.06 -0.09 -0.04 1.80 1.57 1iblP1 ARG 8 HG2 -0.04 -0.02 -0.06 -0.04 1.67 1.51 1iblP1 ARG 8 HG3 0.03 0.02 -0.03 -0.04 1.67 1.66 1iblP1 ARG 8 HD2 -0.12 0.06 -0.13 -0.04 3.22 2.99 1iblP1 ARG 8 HD3 -0.31 -0.17 0.02 -0.04 3.22 2.73 1iblP1 PHE 9 H -0.08 0.07 0.41 -0.55 8.34 8.19 1iblP1 PHE 9 HA -0.02 0.16 0.86 -0.75 4.62 4.86 1iblP1 PHE 9 HB2 0.01 0.15 -0.01 -0.04 3.15 3.26 1iblP1 PHE 9 HB3 -0.01 -0.02 -0.01 -0.04 3.06 2.98 1iblP1 PHE 9 HD2 0.03 0.01 -0.11 -0.04 7.28 7.17 1iblP1 PHE 9 HE2 0.08 -0.03 -0.04 -0.04 7.38 7.34 1iblP1 PHE 9 HZ 0.21 0.02 -0.03 -0.04 7.32 7.47 1iblP1 GLY 10 H 0.00 -0.38 0.37 -0.55 8.43 7.88 1iblP1 GLY 10 HA2 0.02 0.07 0.39 -0.51 4.01 3.98 1iblP1 GLY 10 HA3 0.10 0.26 0.60 -0.51 4.01 4.46 1iblP1 SER 11 H 0.01 0.23 -0.11 -0.55 8.46 8.04 1iblP1 SER 11 HA -0.03 0.09 0.32 -0.75 4.49 4.12 1iblP1 SER 11 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.92 1iblP1 SER 11 HB3 -0.01 0.22 0.11 -0.04 3.93 4.21 1iblP1 LYS 12 H -0.06 0.18 0.08 -0.55 8.42 8.06 1iblP1 LYS 12 HA -0.17 -0.03 0.36 -0.75 4.32 3.73 1iblP1 LYS 12 HB2 -0.13 0.01 0.14 -0.04 1.87 1.85 1iblP1 LYS 12 HB3 -0.13 0.04 0.14 -0.04 1.79 1.79 1iblP1 LYS 12 HG2 -1.00 0.04 -0.15 -0.04 1.46 0.30 1iblP1 LYS 12 HG3 -0.35 -0.01 0.03 -0.04 1.46 1.09 1iblP1 LYS 12 HD2 -0.12 0.01 -0.01 -0.04 1.69 1.52 1iblP1 LYS 12 HD3 -0.25 0.01 -0.03 -0.04 1.68 1.37 1iblP1 LYS 12 HE2 -0.12 -0.00 0.00 -0.04 2.99 2.83 1iblP1 LYS 12 HE3 -0.09 -0.01 0.02 -0.04 2.99 2.86 1iblP1 HIS 13 H -0.11 0.07 0.24 -0.55 8.41 8.06 1iblP1 HIS 13 HA -0.01 -0.02 0.39 -0.75 4.63 4.23 1iblP1 HIS 13 HB2 -0.00 0.32 0.14 -0.04 3.26 3.67 1iblP1 HIS 13 HB3 -0.01 -0.01 0.22 -0.04 3.20 3.36 1iblP1 HIS 13 HD2 -0.00 0.04 -0.09 -0.04 6.97 6.87 1iblP1 HIS 13 HE1 -0.00 0.00 -0.00 -0.04 7.75 7.70 1iblP1 ASN 14 H 0.02 0.71 -0.24 -0.55 8.53 8.48 1iblP1 ASN 14 HA 0.06 0.17 0.71 -0.75 4.76 4.94 1iblP1 ASN 14 HB2 0.06 0.09 -0.21 -0.04 2.88 2.79 1iblP1 ASN 14 HB3 0.05 -0.08 -0.11 -0.04 2.79 2.61 1iblP1 ASN 14 HD21 -0.04 0.01 -0.04 -0.04 7.03 6.91 1iblP1 ASN 14 HD22 0.01 0.00 -0.12 -0.04 7.74 7.59 1iblP1 PRO 15 HA -0.15 -0.13 0.54 -0.51 4.44 4.19 1iblP1 PRO 15 HB2 -0.28 0.02 -0.01 -0.04 2.28 1.97 1iblP1 PRO 15 HB3 -0.10 0.01 0.10 -0.04 2.02 1.99 1iblP1 PRO 15 HG2 -0.13 -0.01 0.11 -0.04 2.03 1.97 1iblP1 PRO 15 HG3 -0.02 0.07 0.03 -0.04 2.03 2.06 1iblP1 PRO 15 HD2 -0.01 0.27 -0.21 -0.04 3.68 3.70 1iblP1 PRO 15 HD3 0.01 0.01 -0.07 -0.04 3.65 3.56 1iblP1 HIS 16 H -0.16 -0.23 0.40 -0.55 8.41 7.88 1iblP1 HIS 16 HA -0.12 0.20 0.96 -0.75 4.63 4.92 1iblP1 HIS 16 HB2 -0.02 -0.06 0.14 -0.04 3.26 3.28 1iblP1 HIS 16 HB3 0.01 0.10 0.02 -0.04 3.20 3.29 1iblP1 HIS 16 HD2 0.03 0.00 -0.02 -0.04 6.97 6.93 1iblP1 HIS 16 HE1 -0.01 -0.01 -0.09 -0.04 7.75 7.60 1iblP1 TYR 17 H 0.13 0.63 0.38 -0.55 8.29 8.88 1iblP1 TYR 17 HA 0.21 0.52 1.20 -0.75 4.56 5.74 1iblP1 TYR 17 HB2 0.24 0.01 0.06 -0.04 3.06 3.32 1iblP1 TYR 17 HB3 0.18 -0.15 0.06 -0.04 2.98 3.02 1iblP1 TYR 17 HD2 -0.08 0.06 -0.30 -0.04 7.15 6.78 1iblP1 TYR 17 HE2 -0.02 0.03 -0.12 -0.04 6.85 6.70 1iblP1 ARG 18 H 0.35 0.13 0.31 -0.55 8.46 8.70 1iblP1 ARG 18 HA 0.20 0.16 1.06 -0.75 4.34 5.01 1iblP1 ARG 18 HB2 0.23 -0.02 0.16 -0.04 1.90 2.22 1iblP1 ARG 18 HB3 -0.05 0.07 0.04 -0.04 1.80 1.81 1iblP1 ARG 18 HG2 0.02 0.05 0.05 -0.04 1.67 1.75 1iblP1 ARG 18 HG3 0.13 0.00 -0.26 -0.04 1.67 1.50 1iblP1 ARG 18 HD2 -0.21 0.01 -0.04 -0.04 3.22 2.94 1iblP1 ARG 18 HD3 -0.18 -0.02 0.01 -0.04 3.22 2.98 1iblP1 ILE 19 H 0.12 0.12 -0.33 -0.55 8.25 7.62 1iblP1 ILE 19 HA 0.03 0.03 0.32 -0.75 4.18 3.81 1iblP1 ILE 19 HB 0.01 -0.08 -0.17 -0.04 1.89 1.60 1iblP1 ILE 19 HG12 -0.01 0.07 -0.16 -0.04 1.49 1.34 1iblP1 ILE 19 HG13 0.01 -0.03 -0.17 -0.04 1.21 0.99 1iblP1 ILE 19 HG23 -0.02 -0.01 -0.31 -0.04 0.93 0.55 1iblP1 ILE 19 HD13 0.14 -0.03 -0.36 -0.04 0.88 0.59 1iblP1 VAL 20 H -0.05 0.61 0.36 -0.55 8.24 8.62 1iblP1 VAL 20 HA -0.18 0.02 1.04 -0.75 4.13 4.26 1iblP1 VAL 20 HB -0.11 0.08 0.03 -0.04 2.12 2.08 1iblP1 VAL 20 HG13 -0.19 0.01 -0.22 -0.04 0.97 0.53 1iblP1 VAL 20 HG23 -0.47 -0.04 -0.32 -0.04 0.95 0.08 1iblP1 VAL 21 H -0.24 0.51 0.31 -0.55 8.24 8.27 1iblP1 VAL 21 HA -0.29 0.38 0.97 -0.75 4.13 4.43 1iblP1 VAL 21 HB -0.75 -0.07 0.14 -0.04 2.12 1.40 1iblP1 VAL 21 HG13 -1.47 0.00 -0.11 -0.04 0.97 -0.65 1iblP1 VAL 21 HG23 -1.05 -0.01 -0.08 -0.04 0.95 -0.23 1iblP1 THR 22 H -0.19 0.62 0.42 -0.55 8.28 8.58 1iblP1 THR 22 HA -0.09 0.00 0.48 -0.75 4.39 4.03 1iblP1 THR 22 HB 0.03 0.09 -0.11 -0.04 4.32 4.29 1iblP1 THR 22 HG23 -0.02 0.02 -0.38 -0.04 1.22 0.80 1iblP1 ASP 23 H -0.01 0.24 0.13 -0.55 8.40 8.22 1iblP1 ASP 23 HA -0.01 0.16 0.75 -0.75 4.63 4.78 1iblP1 ASP 23 HB2 0.01 0.03 0.05 -0.04 2.71 2.75 1iblP1 ASP 23 HB3 0.01 -0.00 0.17 -0.04 2.70 2.83 1iblP1 ALA 24 H -0.00 0.52 0.23 -0.55 8.40 8.60 1iblP1 ALA 24 HA -0.00 0.01 0.26 -0.75 4.34 3.86 1iblP1 ALA 24 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 1iblP1 ARG 25 H 0.01 0.02 -0.45 -0.55 8.46 7.49 1iblP1 ARG 25 HA 0.01 0.06 0.43 -0.75 4.34 4.09 1iblP1 ARG 25 HB2 0.01 -0.02 -0.00 -0.04 1.90 1.84 1iblP1 ARG 25 HB3 0.01 -0.03 0.07 -0.04 1.80 1.81 1iblP1 ARG 25 HG2 0.01 -0.00 0.01 -0.04 1.67 1.64 1iblP1 ARG 25 HG3 0.01 -0.02 -0.02 -0.04 1.67 1.60 1iblP1 ARG 25 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1iblP1 ARG 25 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1iblP1 ARG 26 H 0.01 0.82 -0.17 -0.55 8.46 8.57 1iblP1 ARG 26 HA 0.01 0.03 0.56 -0.75 4.34 4.19 1iblP1 ARG 26 HB2 0.01 -0.07 0.11 -0.04 1.90 1.91 1iblP1 ARG 26 HB3 0.02 0.10 -0.03 -0.04 1.80 1.85 1iblP1 ARG 26 HG2 0.02 -0.11 0.06 -0.04 1.67 1.60 1iblP1 ARG 26 HG3 0.01 -0.05 0.11 -0.04 1.67 1.70 1iblP1 ARG 26 HD2 0.03 0.26 -0.09 -0.04 3.22 3.38 1iblP1 ARG 26 HD3 0.02 -0.40 0.05 -0.04 3.22 2.85 1iblP1 LYS 27 H 0.01 0.01 0.14 -0.55 8.42 8.02 1iblP1 LYS 27 HA 0.00 0.10 0.39 -0.75 4.32 4.06 1iblP1 LYS 27 HB2 0.01 -0.10 0.00 -0.04 1.87 1.74 1iblP1 LYS 27 HB3 -0.00 -0.10 0.08 -0.04 1.79 1.72 1iblP1 LYS 27 HG2 -0.00 0.07 0.08 -0.04 1.46 1.56 1iblP1 LYS 27 HG3 0.00 0.01 0.11 -0.04 1.46 1.54 1iblP1 LYS 27 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 1iblP1 LYS 27 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.62 1iblP1 LYS 27 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 1iblP1 LYS 27 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 1iblP1 ARG 28 H -0.00 0.09 0.17 -0.55 8.46 8.18 1iblP1 ARG 28 HA 0.02 0.23 0.43 -0.75 4.34 4.27 1iblP1 ARG 28 HB2 0.02 0.07 0.15 -0.04 1.90 2.10 1iblP1 ARG 28 HB3 0.01 0.01 0.17 -0.04 1.80 1.94 1iblP1 ARG 28 HG2 -0.01 -0.01 0.09 -0.04 1.67 1.69 1iblP1 ARG 28 HG3 -0.03 0.08 -0.14 -0.04 1.67 1.54 1iblP1 ARG 28 HD2 0.01 -0.20 0.02 -0.04 3.22 3.01 1iblP1 ARG 28 HD3 0.05 0.11 0.04 -0.04 3.22 3.39 1iblP1 ASP 29 H -0.02 -0.01 -0.07 -0.55 8.40 7.75 1iblP1 ASP 29 HA -0.06 0.23 0.69 -0.75 4.63 4.73 1iblP1 ASP 29 HB2 -0.09 -0.06 0.06 -0.04 2.71 2.58 1iblP1 ASP 29 HB3 -0.22 0.10 0.17 -0.04 2.70 2.71 1iblP1 GLY 30 H 0.03 0.14 -0.89 -0.55 8.43 7.17 1iblP1 GLY 30 HA2 0.02 0.09 0.39 -0.51 4.01 4.00 1iblP1 GLY 30 HA3 0.02 -0.07 0.23 -0.51 4.01 3.68 1iblP1 LYS 31 H 0.00 0.04 0.09 -0.55 8.42 8.00 1iblP1 LYS 31 HA -0.11 0.05 0.40 -0.75 4.32 3.90 1iblP1 LYS 31 HB2 -0.04 -0.02 0.12 -0.04 1.87 1.90 1iblP1 LYS 31 HB3 -0.01 -0.07 0.18 -0.04 1.79 1.85 1iblP1 LYS 31 HG2 -0.02 -0.05 -0.13 -0.04 1.46 1.21 1iblP1 LYS 31 HG3 -0.10 0.20 -0.11 -0.04 1.46 1.42 1iblP1 LYS 31 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 1iblP1 LYS 31 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.58 1iblP1 LYS 31 HE2 -0.02 -0.04 0.03 -0.04 2.99 2.92 1iblP1 LYS 31 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1iblP1 TYR 32 H -0.33 0.10 0.19 -0.55 8.29 7.70 1iblP1 TYR 32 HA -0.02 0.11 0.86 -0.75 4.56 4.75 1iblP1 TYR 32 HB2 -0.03 0.11 0.14 -0.04 3.06 3.24 1iblP1 TYR 32 HB3 0.02 0.07 -0.04 -0.04 2.98 2.99 1iblP1 TYR 32 HD2 0.06 0.06 -0.29 -0.04 7.15 6.94 1iblP1 TYR 32 HE2 0.12 -0.03 -0.10 -0.04 6.85 6.80 1iblP1 ILE 33 H 0.04 0.65 0.35 -0.55 8.25 8.75 1iblP1 ILE 33 HA 0.04 0.13 0.64 -0.75 4.18 4.23 1iblP1 ILE 33 HB -0.33 -0.02 -0.07 -0.04 1.89 1.43 1iblP1 ILE 33 HG12 -0.01 0.04 -0.07 -0.04 1.49 1.40 1iblP1 ILE 33 HG13 -0.09 -0.03 -0.02 -0.04 1.21 1.03 1iblP1 ILE 33 HG23 0.10 -0.00 -0.06 -0.04 0.93 0.93 1iblP1 ILE 33 HD13 -0.13 -0.01 -0.12 -0.04 0.88 0.58 1iblP1 GLU 34 H 0.06 0.36 0.19 -0.55 8.60 8.67 1iblP1 GLU 34 HA 0.21 0.11 0.53 -0.75 4.29 4.38 1iblP1 GLU 34 HB2 0.20 0.13 -0.29 -0.04 2.09 2.09 1iblP1 GLU 34 HB3 -0.04 -0.11 -0.09 -0.04 1.99 1.71 1iblP1 GLU 34 HG2 0.13 0.23 -0.12 -0.04 2.34 2.55 1iblP1 GLU 34 HG3 0.17 0.00 0.13 -0.04 2.34 2.60 1iblP1 LYS 35 H 0.13 0.21 0.19 -0.55 8.42 8.39 1iblP1 LYS 35 HA -0.28 0.19 0.87 -0.75 4.32 4.34 1iblP1 LYS 35 HB2 -0.10 0.03 0.08 -0.04 1.87 1.84 1iblP1 LYS 35 HB3 0.06 -0.02 0.16 -0.04 1.79 1.95 1iblP1 LYS 35 HG2 0.01 -0.15 0.00 -0.04 1.46 1.28 1iblP1 LYS 35 HG3 -0.13 0.10 0.13 -0.04 1.46 1.52 1iblP1 LYS 35 HD2 -0.03 0.01 0.01 -0.04 1.69 1.65 1iblP1 LYS 35 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1iblP1 LYS 35 HE2 0.13 -0.06 -0.09 -0.04 2.99 2.92 1iblP1 LYS 35 HE3 0.03 0.06 0.03 -0.04 2.99 3.06 1iblP1 ILE 36 H -0.05 0.67 0.25 -0.55 8.25 8.56 1iblP1 ILE 36 HA 0.05 0.22 0.89 -0.75 4.18 4.58 1iblP1 ILE 36 HB 0.06 -0.12 0.15 -0.04 1.89 1.94 1iblP1 ILE 36 HG12 -0.06 0.03 -0.27 -0.04 1.49 1.15 1iblP1 ILE 36 HG13 -0.01 -0.01 -0.32 -0.04 1.21 0.82 1iblP1 ILE 36 HG23 0.14 0.00 -0.29 -0.04 0.93 0.74 1iblP1 ILE 36 HD13 0.01 -0.01 -0.20 -0.04 0.88 0.64 1iblP1 GLY 37 H 0.03 0.32 0.21 -0.55 8.43 8.44 1iblP1 GLY 37 HA2 -0.02 0.01 0.22 -0.51 4.01 3.71 1iblP1 GLY 37 HA3 -0.05 0.15 0.77 -0.51 4.01 4.38 1iblP1 TYR 38 H -0.33 0.66 0.43 -0.55 8.29 8.49 1iblP1 TYR 38 HA 0.12 -0.02 0.69 -0.75 4.56 4.60 1iblP1 TYR 38 HB2 0.11 0.13 0.20 -0.04 3.06 3.45 1iblP1 TYR 38 HB3 0.04 0.07 0.04 -0.04 2.98 3.08 1iblP1 TYR 38 HD2 0.08 -0.01 -0.28 -0.04 7.15 6.89 1iblP1 TYR 38 HE2 0.04 0.12 -0.09 -0.04 6.85 6.88 1iblP1 TYR 39 H 0.40 0.50 0.20 -0.55 8.29 8.84 1iblP1 TYR 39 HA 0.21 0.34 0.80 -0.75 4.56 5.15 1iblP1 TYR 39 HB2 0.11 0.10 -0.04 -0.04 3.06 3.19 1iblP1 TYR 39 HB3 0.17 -0.15 -0.16 -0.04 2.98 2.80 1iblP1 TYR 39 HD2 0.25 0.06 -0.05 -0.04 7.15 7.37 1iblP1 TYR 39 HE2 -0.01 0.04 -0.15 -0.04 6.85 6.69 1iblP1 ASP 40 H 0.42 0.84 0.33 -0.55 8.40 9.44 1iblP1 ASP 40 HA -0.37 0.20 1.02 -0.75 4.63 4.73 1iblP1 ASP 40 HB2 0.04 0.07 0.06 -0.04 2.71 2.84 1iblP1 ASP 40 HB3 0.27 0.00 0.30 -0.04 2.70 3.23 1iblP1 PRO 41 HA -0.12 0.07 0.36 -0.51 4.44 4.25 1iblP1 PRO 41 HB2 -0.10 0.06 0.01 -0.04 2.28 2.21 1iblP1 PRO 41 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1iblP1 PRO 41 HG2 0.09 0.01 0.00 -0.04 2.03 2.10 1iblP1 PRO 41 HG3 -0.25 -0.01 0.00 -0.04 2.03 1.74 1iblP1 PRO 41 HD2 -0.36 0.30 0.23 -0.04 3.68 3.81 1iblP1 PRO 41 HD3 -0.46 0.19 0.25 -0.04 3.65 3.59 1iblP1 ARG 42 H -0.23 0.11 -0.24 -0.55 8.46 7.56 1iblP1 ARG 42 HA -0.17 0.20 0.61 -0.75 4.34 4.22 1iblP1 ARG 42 HB2 -0.11 -0.03 -0.02 -0.04 1.90 1.70 1iblP1 ARG 42 HB3 -0.09 0.06 0.09 -0.04 1.80 1.82 1iblP1 ARG 42 HG2 -0.08 0.03 -0.08 -0.04 1.67 1.49 1iblP1 ARG 42 HG3 -0.12 -0.07 -0.01 -0.04 1.67 1.43 1iblP1 ARG 42 HD2 -0.04 0.02 0.02 -0.04 3.22 3.17 1iblP1 ARG 42 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.12 1iblP1 LYS 43 H -0.32 0.50 -0.42 -0.55 8.42 7.63 1iblP1 LYS 43 HA -0.15 -0.03 0.36 -0.75 4.32 3.75 1iblP1 LYS 43 HB2 -0.41 0.09 0.01 -0.04 1.87 1.52 1iblP1 LYS 43 HB3 -0.73 -0.01 0.09 -0.04 1.79 1.10 1iblP1 LYS 43 HG2 -2.09 -0.04 -0.02 -0.04 1.46 -0.73 1iblP1 LYS 43 HG3 -1.99 0.09 0.01 -0.04 1.46 -0.47 1iblP1 LYS 43 HD2 -0.49 0.04 -0.24 -0.04 1.69 0.97 1iblP1 LYS 43 HD3 -0.45 -0.02 -0.13 -0.04 1.68 1.04 1iblP1 LYS 43 HE2 -0.68 -0.06 -0.02 -0.04 2.99 2.20 1iblP1 LYS 43 HE3 -0.71 0.01 0.02 -0.04 2.99 2.27 1iblP1 THR 44 H 0.02 -0.02 -0.19 -0.55 8.28 7.54 1iblP1 THR 44 HA 0.01 0.21 0.53 -0.75 4.39 4.39 1iblP1 THR 44 HB 0.06 0.01 0.04 -0.04 4.32 4.38 1iblP1 THR 44 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.11 1iblP1 THR 45 H 0.19 0.04 -0.18 -0.55 8.28 7.79 1iblP1 THR 45 HA 0.12 0.30 0.82 -0.75 4.39 4.87 1iblP1 THR 45 HB 0.11 0.05 0.05 -0.04 4.32 4.48 1iblP1 THR 45 HG23 0.11 0.02 -0.23 -0.04 1.22 1.07 1iblP1 PRO 46 HA 0.22 0.10 0.36 -0.51 4.44 4.61 1iblP1 PRO 46 HB2 0.05 0.04 0.02 -0.04 2.28 2.36 1iblP1 PRO 46 HB3 0.09 0.05 0.11 -0.04 2.02 2.23 1iblP1 PRO 46 HG2 0.07 0.01 -0.02 -0.04 2.03 2.04 1iblP1 PRO 46 HG3 0.06 0.07 0.05 -0.04 2.03 2.16 1iblP1 PRO 46 HD2 0.10 0.08 0.17 -0.04 3.68 3.99 1iblP1 PRO 46 HD3 0.09 0.19 0.17 -0.04 3.65 4.06 1iblP1 ASP 47 H 0.14 0.05 -0.65 -0.55 8.40 7.39 1iblP1 ASP 47 HA -0.10 0.26 0.91 -0.75 4.63 4.94 1iblP1 ASP 47 HB2 0.05 0.01 -0.05 -0.04 2.71 2.68 1iblP1 ASP 47 HB3 0.13 -0.01 0.09 -0.04 2.70 2.86 1iblP1 TRP 48 H -0.20 0.33 -0.25 -0.55 7.97 7.30 1iblP1 TRP 48 HA 0.16 0.10 0.60 -0.75 4.62 4.73 1iblP1 TRP 48 HB2 0.08 -0.00 0.35 -0.04 3.23 3.62 1iblP1 TRP 48 HB3 0.06 -0.09 0.17 -0.04 3.23 3.34 1iblP1 TRP 48 HD1 0.05 0.29 0.02 -0.04 7.22 7.54 1iblP1 TRP 48 HE1 0.04 0.01 -0.00 -0.04 10.20 10.21 1iblP1 TRP 48 HE3 0.30 -0.16 -0.14 -0.04 7.59 7.54 1iblP1 TRP 48 HZ2 0.04 0.01 -0.01 -0.04 7.44 7.43 1iblP1 TRP 48 HZ3 0.07 -0.06 -0.07 -0.04 7.13 7.03 1iblP1 TRP 48 HH2 0.03 -0.01 -0.03 -0.04 7.19 7.14 1iblP1 LEU 49 H -0.34 0.18 -0.42 -0.55 8.37 7.25 1iblP1 LEU 49 HA -0.04 0.19 0.72 -0.75 4.35 4.47 1iblP1 LEU 49 HB2 -0.08 0.02 -0.12 -0.04 1.64 1.42 1iblP1 LEU 49 HB3 -0.72 0.01 0.02 -0.04 1.64 0.91 1iblP1 LEU 49 HG -0.21 0.01 -0.45 -0.04 1.64 0.94 1iblP1 LEU 49 HD13 -0.01 0.04 0.04 -0.04 0.93 0.95 1iblP1 LEU 49 HD23 -0.15 0.02 -0.13 -0.04 0.89 0.59 1iblP1 LYS 50 H -0.57 0.52 0.27 -0.55 8.42 8.08 1iblP1 LYS 50 HA -0.26 0.19 0.88 -0.75 4.32 4.38 1iblP1 LYS 50 HB2 -0.32 0.06 -0.08 -0.04 1.87 1.49 1iblP1 LYS 50 HB3 -1.32 -0.06 0.05 -0.04 1.79 0.41 1iblP1 LYS 50 HG2 -0.15 -0.04 -0.30 -0.04 1.46 0.93 1iblP1 LYS 50 HG3 -0.11 0.05 0.04 -0.04 1.46 1.39 1iblP1 LYS 50 HD2 0.08 0.03 -0.04 -0.04 1.69 1.72 1iblP1 LYS 50 HD3 0.38 -0.02 -0.08 -0.04 1.68 1.92 1iblP1 LYS 50 HE2 0.03 0.02 -0.08 -0.04 2.99 2.92 1iblP1 LYS 50 HE3 0.10 0.01 -0.06 -0.04 2.99 3.00 1iblP1 VAL 51 H -0.15 0.33 0.23 -0.55 8.24 8.10 1iblP1 VAL 51 HA -0.09 0.22 0.98 -0.75 4.13 4.48 1iblP1 VAL 51 HB -0.10 0.04 -0.00 -0.04 2.12 2.02 1iblP1 VAL 51 HG13 -0.06 -0.02 -0.23 -0.04 0.97 0.62 1iblP1 VAL 51 HG23 -0.10 -0.01 -0.32 -0.04 0.95 0.48 1iblP1 ASP 52 H -0.02 0.62 0.21 -0.55 8.40 8.66 1iblP1 ASP 52 HA -0.02 0.19 0.87 -0.75 4.63 4.91 1iblP1 ASP 52 HB2 0.02 0.08 0.06 -0.04 2.71 2.83 1iblP1 ASP 52 HB3 0.04 0.00 0.29 -0.04 2.70 2.99 1iblP1 VAL 53 H -0.04 0.39 -0.01 -0.55 8.24 8.02 1iblP1 VAL 53 HA -0.07 0.02 0.24 -0.75 4.13 3.57 1iblP1 VAL 53 HB -0.08 0.14 0.05 -0.04 2.12 2.19 1iblP1 VAL 53 HG13 -0.07 0.03 0.07 -0.04 0.97 0.97 1iblP1 VAL 53 HG23 -0.04 -0.02 -0.08 -0.04 0.95 0.78 1iblP1 GLU 54 H -0.01 0.07 -0.23 -0.55 8.60 7.89 1iblP1 GLU 54 HA -0.01 0.13 0.39 -0.75 4.29 4.05 1iblP1 GLU 54 HB2 -0.01 0.04 0.09 -0.04 2.09 2.17 1iblP1 GLU 54 HB3 -0.00 -0.07 0.08 -0.04 1.99 1.96 1iblP1 GLU 54 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.29 1iblP1 GLU 54 HG3 -0.02 -0.00 -0.19 -0.04 2.34 2.09 1iblP1 ARG 55 H 0.04 0.12 -0.09 -0.55 8.46 7.98 1iblP1 ARG 55 HA 0.08 0.06 0.44 -0.75 4.34 4.17 1iblP1 ARG 55 HB2 0.12 0.08 0.19 -0.04 1.90 2.24 1iblP1 ARG 55 HB3 0.27 -0.00 0.01 -0.04 1.80 2.04 1iblP1 ARG 55 HG2 0.04 -0.07 0.05 -0.04 1.67 1.64 1iblP1 ARG 55 HG3 0.08 0.02 0.07 -0.04 1.67 1.80 1iblP1 ARG 55 HD2 0.03 0.02 0.02 -0.04 3.22 3.24 1iblP1 ARG 55 HD3 0.16 0.03 0.02 -0.04 3.22 3.38 1iblP1 ALA 56 H 0.07 0.60 -0.09 -0.55 8.40 8.43 1iblP1 ALA 56 HA 0.20 -0.04 0.31 -0.75 4.34 4.06 1iblP1 ALA 56 HB3 -0.03 0.02 -0.01 -0.04 1.41 1.35 1iblP1 ARG 57 H 0.00 0.75 -0.11 -0.55 8.46 8.55 1iblP1 ARG 57 HA -0.03 -0.01 0.31 -0.75 4.34 3.86 1iblP1 ARG 57 HB2 0.01 0.14 0.21 -0.04 1.90 2.21 1iblP1 ARG 57 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.74 1iblP1 ARG 57 HG2 -0.07 0.04 0.10 -0.04 1.67 1.69 1iblP1 ARG 57 HG3 -0.07 0.17 0.16 -0.04 1.67 1.89 1iblP1 ARG 57 HD2 -0.02 -0.10 -0.03 -0.04 3.22 3.02 1iblP1 ARG 57 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.14 1iblP1 TYR 58 H 0.12 0.34 -0.42 -0.55 8.29 7.78 1iblP1 TYR 58 HA -0.12 0.00 0.36 -0.75 4.56 4.05 1iblP1 TYR 58 HB2 -0.17 -0.03 0.12 -0.04 3.06 2.95 1iblP1 TYR 58 HB3 -0.24 0.20 0.27 -0.04 2.98 3.17 1iblP1 TYR 58 HD2 -0.96 -0.02 -0.03 -0.04 7.15 6.11 1iblP1 TYR 58 HE2 -1.07 -0.01 -0.06 -0.04 6.85 5.67 1iblP1 TRP 59 H 0.12 0.50 0.08 -0.55 7.97 8.13 1iblP1 TRP 59 HA -0.31 -0.02 0.34 -0.75 4.62 3.87 1iblP1 TRP 59 HB2 0.03 0.07 0.09 -0.04 3.23 3.37 1iblP1 TRP 59 HB3 -0.01 -0.06 -0.08 -0.04 3.23 3.04 1iblP1 TRP 59 HD1 0.13 0.03 -0.14 -0.04 7.22 7.21 1iblP1 TRP 59 HE1 0.14 -0.01 -0.07 -0.04 10.20 10.22 1iblP1 TRP 59 HE3 -0.03 -0.04 -0.02 -0.04 7.59 7.47 1iblP1 TRP 59 HZ2 0.14 0.03 -0.08 -0.04 7.44 7.49 1iblP1 TRP 59 HZ3 0.05 0.02 -0.05 -0.04 7.13 7.11 1iblP1 TRP 59 HH2 0.12 0.01 -0.05 -0.04 7.19 7.23 1iblP1 LEU 60 H 0.10 0.68 -0.24 -0.55 8.37 8.36 1iblP1 LEU 60 HA 0.09 0.17 0.37 -0.75 4.35 4.23 1iblP1 LEU 60 HB2 0.03 0.11 0.09 -0.04 1.64 1.83 1iblP1 LEU 60 HB3 0.08 -0.02 -0.04 -0.04 1.64 1.61 1iblP1 LEU 60 HG 0.08 -0.03 -0.10 -0.04 1.64 1.55 1iblP1 LEU 60 HD13 0.08 -0.02 -0.13 -0.04 0.93 0.82 1iblP1 LEU 60 HD23 0.14 0.02 -0.07 -0.04 0.89 0.95 1iblP1 SER 61 H -0.06 0.66 0.01 -0.55 8.46 8.52 1iblP1 SER 61 HA -0.04 -0.07 0.34 -0.75 4.49 3.96 1iblP1 SER 61 HB2 -0.06 -0.14 0.13 -0.04 3.95 3.84 1iblP1 SER 61 HB3 -0.06 0.18 0.23 -0.04 3.93 4.23 1iblP1 VAL 62 H -0.26 0.29 -0.72 -0.55 8.24 7.00 1iblP1 VAL 62 HA -0.16 0.16 0.95 -0.75 4.13 4.32 1iblP1 VAL 62 HB -0.41 -0.06 0.03 -0.04 2.12 1.65 1iblP1 VAL 62 HG13 -0.18 -0.03 0.10 -0.04 0.97 0.82 1iblP1 VAL 62 HG23 -1.24 0.14 -0.14 -0.04 0.95 -0.32 1iblP1 GLY 63 H -0.01 0.74 -0.01 -0.55 8.43 8.60 1iblP1 GLY 63 HA2 0.02 -0.04 0.32 -0.51 4.01 3.80 1iblP1 GLY 63 HA3 0.04 0.11 1.00 -0.51 4.01 4.65 1iblP1 ALA 64 H 0.18 0.28 -0.02 -0.55 8.40 8.30 1iblP1 ALA 64 HA 0.09 0.31 0.29 -0.75 4.34 4.28 1iblP1 ALA 64 HB3 0.20 -0.07 -0.29 -0.04 1.41 1.21 1iblP1 GLN 65 H 0.03 0.41 0.42 -0.55 8.47 8.79 1iblP1 GLN 65 HA 0.05 0.22 0.93 -0.75 4.36 4.80 1iblP1 GLN 65 HB2 0.03 0.11 0.10 -0.04 2.15 2.34 1iblP1 GLN 65 HB3 0.02 -0.12 0.06 -0.04 2.02 1.93 1iblP1 GLN 65 HG2 0.01 -0.09 -0.00 -0.04 2.40 2.28 1iblP1 GLN 65 HG3 0.02 0.02 0.04 -0.04 2.39 2.43 1iblP1 GLN 65 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 1iblP1 GLN 65 HE22 0.01 -0.06 0.03 -0.04 7.69 7.64 1iblP1 PRO 66 HA 0.02 0.09 0.93 -0.51 4.44 4.97 1iblP1 PRO 66 HB2 0.06 -0.01 -0.06 -0.04 2.28 2.22 1iblP1 PRO 66 HB3 0.07 -0.01 -0.03 -0.04 2.02 2.01 1iblP1 PRO 66 HG2 0.06 0.01 0.05 -0.04 2.03 2.10 1iblP1 PRO 66 HG3 0.17 0.03 -0.01 -0.04 2.03 2.19 1iblP1 PRO 66 HD2 0.05 0.11 0.21 -0.04 3.68 4.01 1iblP1 PRO 66 HD3 0.09 0.25 0.03 -0.04 3.65 3.99 1iblP1 THR 67 H 0.00 0.41 0.32 -0.55 8.28 8.46 1iblP1 THR 67 HA -0.01 0.15 0.45 -0.75 4.39 4.23 1iblP1 THR 67 HB -0.02 -0.17 0.19 -0.04 4.32 4.28 1iblP1 THR 67 HG23 -0.03 -0.05 0.09 -0.04 1.22 1.20 1iblP1 ASP 68 H -0.02 0.17 0.18 -0.55 8.40 8.18 1iblP1 ASP 68 HA -0.02 0.19 0.42 -0.75 4.63 4.47 1iblP1 ASP 68 HB2 -0.02 -0.06 0.19 -0.04 2.71 2.78 1iblP1 ASP 68 HB3 -0.02 0.04 0.03 -0.04 2.70 2.70 1iblP1 THR 69 H -0.03 0.11 -0.01 -0.55 8.28 7.80 1iblP1 THR 69 HA -0.05 0.11 0.30 -0.75 4.39 3.99 1iblP1 THR 69 HB -0.07 -0.08 0.06 -0.04 4.32 4.18 1iblP1 THR 69 HG23 -0.14 0.02 -0.14 -0.04 1.22 0.92 1iblP1 ALA 70 H -0.04 -0.01 -0.35 -0.55 8.40 7.45 1iblP1 ALA 70 HA -0.04 -0.02 0.23 -0.75 4.34 3.75 1iblP1 ALA 70 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1iblP1 ARG 71 H 0.01 0.72 -0.33 -0.55 8.46 8.31 1iblP1 ARG 71 HA 0.19 -0.02 0.28 -0.75 4.34 4.04 1iblP1 ARG 71 HB2 0.03 0.06 0.03 -0.04 1.90 1.98 1iblP1 ARG 71 HB3 -0.01 0.10 0.17 -0.04 1.80 2.02 1iblP1 ARG 71 HG2 -0.05 -0.03 -0.38 -0.04 1.67 1.17 1iblP1 ARG 71 HG3 -0.08 -0.05 -0.04 -0.04 1.67 1.46 1iblP1 ARG 71 HD2 -0.10 -0.00 -0.03 -0.04 3.22 3.04 1iblP1 ARG 71 HD3 -0.24 -0.04 -0.07 -0.04 3.22 2.83 1iblP1 ARG 72 H -0.01 0.61 -0.12 -0.55 8.46 8.39 1iblP1 ARG 72 HA 0.01 -0.02 0.35 -0.75 4.34 3.92 1iblP1 ARG 72 HB2 -0.03 -0.00 0.11 -0.04 1.90 1.94 1iblP1 ARG 72 HB3 -0.06 0.09 0.23 -0.04 1.80 2.02 1iblP1 ARG 72 HG2 -0.01 -0.01 -0.17 -0.04 1.67 1.44 1iblP1 ARG 72 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 1iblP1 ARG 72 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.14 1iblP1 ARG 72 HD3 -0.04 -0.05 0.00 -0.04 3.22 3.08 1iblP1 LEU 73 H -0.07 0.56 -0.03 -0.55 8.37 8.28 1iblP1 LEU 73 HA -0.07 0.01 0.33 -0.75 4.35 3.86 1iblP1 LEU 73 HB2 -0.09 0.05 0.06 -0.04 1.64 1.61 1iblP1 LEU 73 HB3 -0.14 -0.01 -0.07 -0.04 1.64 1.38 1iblP1 LEU 73 HG -0.25 0.12 -0.07 -0.04 1.64 1.41 1iblP1 LEU 73 HD13 -0.40 -0.02 -0.15 -0.04 0.93 0.31 1iblP1 LEU 73 HD23 -0.52 -0.00 -0.06 -0.04 0.89 0.26 1iblP1 LEU 74 H 0.00 0.69 -0.10 -0.55 8.37 8.41 1iblP1 LEU 74 HA -0.06 -0.05 0.23 -0.75 4.35 3.70 1iblP1 LEU 74 HB2 0.15 0.19 0.09 -0.04 1.64 2.03 1iblP1 LEU 74 HB3 -0.20 -0.09 -0.09 -0.04 1.64 1.23 1iblP1 LEU 74 HG 0.01 0.09 -0.06 -0.04 1.64 1.63 1iblP1 LEU 74 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 1iblP1 LEU 74 HD23 -0.06 -0.03 -0.09 -0.04 0.89 0.67 1iblP1 ARG 75 H 0.17 0.66 -0.38 -0.55 8.46 8.36 1iblP1 ARG 75 HA 0.29 -0.20 0.57 -0.75 4.34 4.24 1iblP1 ARG 75 HB2 0.27 0.08 0.09 -0.04 1.90 2.30 1iblP1 ARG 75 HB3 0.10 0.15 0.20 -0.04 1.80 2.20 1iblP1 ARG 75 HG2 0.11 -0.03 -0.11 -0.04 1.67 1.60 1iblP1 ARG 75 HG3 0.27 -0.10 0.04 -0.04 1.67 1.83 1iblP1 ARG 75 HD2 0.02 0.02 -0.03 -0.04 3.22 3.20 1iblP1 ARG 75 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.13 1iblP1 GLN 76 H 0.03 0.69 0.16 -0.55 8.47 8.81 1iblP1 GLN 76 HA 0.01 -0.01 0.42 -0.75 4.36 4.02 1iblP1 GLN 76 HB2 0.03 -0.05 0.12 -0.04 2.15 2.20 1iblP1 GLN 76 HB3 -0.02 0.13 0.14 -0.04 2.02 2.24 1iblP1 GLN 76 HG2 -0.08 0.02 -0.09 -0.04 2.40 2.22 1iblP1 GLN 76 HG3 0.01 -0.03 0.12 -0.04 2.39 2.44 1iblP1 GLN 76 HE21 0.58 -0.02 -0.03 -0.04 6.97 7.47 1iblP1 GLN 76 HE22 -0.11 0.02 -0.01 -0.04 7.69 7.54 1iblP1 ALA 77 H -0.03 0.24 -1.00 -0.55 8.40 7.06 1iblP1 ALA 77 HA -0.09 0.13 0.68 -0.75 4.34 4.31 1iblP1 ALA 77 HB3 -0.10 -0.00 -0.01 -0.04 1.41 1.25 1iblP1 GLY 78 H -0.01 0.72 -0.23 -0.55 8.43 8.36 1iblP1 GLY 78 HA2 0.01 -0.08 0.39 -0.51 4.01 3.82 1iblP1 GLY 78 HA3 -0.03 0.04 0.39 -0.51 4.01 3.90 1iblP1 VAL 79 H -0.14 0.34 0.10 -0.55 8.24 8.00 1iblP1 VAL 79 HA -0.21 0.12 0.54 -0.75 4.13 3.83 1iblP1 VAL 79 HB -0.84 -0.04 -0.14 -0.04 2.12 1.06 1iblP1 VAL 79 HG13 -0.58 -0.01 -0.15 -0.04 0.97 0.19 1iblP1 VAL 79 HG23 -0.19 -0.00 -0.03 -0.04 0.95 0.68 1iblP1 PHE 80 H 0.00 -0.04 -0.03 -0.55 8.34 7.72 1iblP1 PHE 80 HA -0.00 0.30 0.88 -0.75 4.62 5.04 1iblP1 PHE 80 HB2 -0.01 -0.04 -0.05 -0.04 3.15 3.01 1iblP1 PHE 80 HB3 -0.00 0.02 0.03 -0.04 3.06 3.06 1iblP1 PHE 80 HD2 -0.01 0.00 -0.04 -0.04 7.28 7.19 1iblP1 PHE 80 HE2 -0.01 0.09 -0.10 -0.04 7.38 7.32 1iblP1 PHE 80 HZ -0.01 -0.02 -0.08 -0.04 7.32 7.18 1iblP1 ARG 81 H 0.09 -0.06 -0.15 -0.55 8.46 7.79 1iblP1 ARG 81 HA 0.07 -0.09 0.35 -0.75 4.34 3.92 1iblP1 ARG 81 HB2 0.04 -0.02 0.09 -0.04 1.90 1.97 1iblP1 ARG 81 HB3 0.02 0.11 0.06 -0.04 1.80 1.94 1iblP1 ARG 81 HG2 0.01 0.09 -0.53 -0.04 1.67 1.20 1iblP1 ARG 81 HG3 0.02 -0.16 -0.07 -0.04 1.67 1.43 1iblP1 ARG 81 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 1iblP1 ARG 81 HD3 0.00 0.05 -0.10 -0.04 3.22 3.13 1iblP1 GLN 82 H 0.04 -0.08 0.22 -0.55 8.47 8.11 1iblP1 GLN 82 HA 0.02 0.26 0.83 -0.75 4.36 4.72 1iblP1 GLN 82 HB2 0.02 -0.03 0.03 -0.04 2.15 2.13 1iblP1 GLN 82 HB3 0.03 0.13 0.04 -0.04 2.02 2.18 1iblP1 GLN 82 HG2 0.03 -0.03 0.14 -0.04 2.40 2.51 1iblP1 GLN 82 HG3 0.02 -0.07 0.02 -0.04 2.39 2.31 1iblP1 GLN 82 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.94 1iblP1 GLN 82 HE22 0.03 -0.00 0.01 -0.04 7.69 7.68 1iblP1 GLU 83 H 0.02 -0.07 0.06 -0.55 8.60 8.06 1iblP1 GLU 83 HA 0.01 0.04 0.15 -0.75 4.29 3.73 1iblP1 GLU 83 HB2 0.01 0.07 -0.11 -0.04 2.09 2.02 1iblP1 GLU 83 HB3 0.01 0.04 0.04 -0.04 1.99 2.03 1iblP1 GLU 83 HG2 0.02 -0.12 0.04 -0.04 2.34 2.24 1iblP1 GLU 83 HG3 0.01 0.05 0.00 -0.04 2.34 2.36