============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 8 0.840 8.990 11.745 -6.562 -99.200 -91.000 PHE 10 1.000 7.807 11.923 0.405 -99.200 -91.000 TYR 19 0.840 -6.797 0.090 -1.383 -99.200 -91.000 HIS 24 0.900 -7.189 -6.146 7.655 -99.200 -91.000 HIS 30 0.900 -8.531 -10.055 -1.038 -99.200 -91.000 HIS 43 0.900 -2.543 6.101 -6.259 -99.200 -91.000 TRP 53 1.040 9.727 4.080 -2.690 -99.200 -91.000 TRP6 53 1.020 7.686 5.190 -2.116 -99.200 -91.000 TYR 72 0.840 3.569 -5.955 -1.851 -99.200 -91.000 PHE 74 1.000 -4.294 -2.359 7.914 -99.200 -91.000 TYR 78 0.840 0.195 -5.965 19.844 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d8jA15 ALA 1 HA -0.00 -0.13 0.20 -0.75 4.34 3.65 1d8jA15 ALA 1 HB3 -0.05 0.01 0.02 -0.04 1.41 1.34 1d8jA15 LEU 2 H 0.17 0.05 0.06 -0.55 8.37 8.10 1d8jA15 LEU 2 HA 0.06 -0.05 0.34 -0.75 4.35 3.95 1d8jA15 LEU 2 HB2 0.03 -0.05 -0.17 -0.04 1.64 1.41 1d8jA15 LEU 2 HB3 0.02 0.14 0.21 -0.04 1.64 1.97 1d8jA15 LEU 2 HG 0.00 -0.04 0.06 -0.04 1.64 1.62 1d8jA15 LEU 2 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 1d8jA15 LEU 2 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1d8jA15 SER 3 H 0.08 0.03 -0.22 -0.55 8.46 7.80 1d8jA15 SER 3 HA 0.03 0.12 0.57 -0.75 4.49 4.46 1d8jA15 SER 3 HB2 0.06 -0.01 -0.13 -0.04 3.95 3.83 1d8jA15 SER 3 HB3 0.02 -0.04 0.01 -0.04 3.93 3.88 1d8jA15 GLY 4 H 0.03 0.17 -0.01 -0.55 8.43 8.08 1d8jA15 GLY 4 HA2 0.02 0.06 0.32 -0.51 4.01 3.91 1d8jA15 GLY 4 HA3 0.02 0.07 0.41 -0.51 4.01 4.00 1d8jA15 SER 5 H 0.03 0.20 0.17 -0.55 8.46 8.31 1d8jA15 SER 5 HA 0.05 0.08 0.54 -0.75 4.49 4.41 1d8jA15 SER 5 HB2 0.03 -0.00 0.20 -0.04 3.95 4.14 1d8jA15 SER 5 HB3 0.02 0.03 0.13 -0.04 3.93 4.07 1d8jA15 SER 6 H 0.11 0.55 -0.17 -0.55 8.46 8.40 1d8jA15 SER 6 HA 0.26 0.23 0.45 -0.75 4.49 4.67 1d8jA15 SER 6 HB2 0.12 -0.04 -0.14 -0.04 3.95 3.85 1d8jA15 SER 6 HB3 0.21 -0.03 0.06 -0.04 3.93 4.13 1d8jA15 GLY 7 H 0.07 0.23 -0.87 -0.55 8.43 7.32 1d8jA15 GLY 7 HA2 -0.11 -0.03 0.56 -0.51 4.01 3.92 1d8jA15 GLY 7 HA3 0.03 0.09 0.34 -0.51 4.01 3.96 1d8jA15 TYR 8 H -0.69 0.52 -0.20 -0.55 8.29 7.37 1d8jA15 TYR 8 HA -0.16 0.20 0.76 -0.75 4.56 4.60 1d8jA15 TYR 8 HB2 -0.16 -0.01 0.17 -0.04 3.06 3.02 1d8jA15 TYR 8 HB3 -0.15 0.08 -0.14 -0.04 2.98 2.73 1d8jA15 TYR 8 HD2 -0.21 -0.08 -0.09 -0.04 7.15 6.72 1d8jA15 TYR 8 HE2 -0.22 0.01 -0.04 -0.04 6.85 6.56 1d8jA15 LYS 9 H -0.65 -0.09 0.08 -0.55 8.42 7.20 1d8jA15 LYS 9 HA -0.18 0.16 0.65 -0.75 4.32 4.20 1d8jA15 LYS 9 HB2 -1.57 0.04 -0.04 -0.04 1.87 0.27 1d8jA15 LYS 9 HB3 -1.29 0.12 0.05 -0.04 1.79 0.62 1d8jA15 LYS 9 HG2 -2.07 -0.01 -0.31 -0.04 1.46 -0.97 1d8jA15 LYS 9 HG3 -2.08 -0.14 0.16 -0.04 1.46 -0.64 1d8jA15 LYS 9 HD2 -1.15 0.09 0.03 -0.04 1.69 0.62 1d8jA15 LYS 9 HD3 -1.08 -0.01 -0.01 -0.04 1.68 0.55 1d8jA15 LYS 9 HE2 -1.22 -0.01 -0.07 -0.04 2.99 1.65 1d8jA15 LYS 9 HE3 -0.79 0.09 -0.02 -0.04 2.99 2.23 1d8jA15 PHE 10 H -1.09 0.14 0.21 -0.55 8.34 7.04 1d8jA15 PHE 10 HA 0.10 0.15 0.40 -0.75 4.62 4.53 1d8jA15 PHE 10 HB2 -0.03 -0.02 0.10 -0.04 3.15 3.15 1d8jA15 PHE 10 HB3 0.00 0.11 0.07 -0.04 3.06 3.20 1d8jA15 PHE 10 HD2 -0.05 0.00 0.00 -0.04 7.28 7.19 1d8jA15 PHE 10 HE2 -0.16 -0.00 -0.03 -0.04 7.38 7.15 1d8jA15 PHE 10 HZ -0.18 -0.11 0.08 -0.04 7.32 7.06 1d8jA15 GLY 11 H 0.04 0.01 -0.12 -0.55 8.43 7.82 1d8jA15 GLY 11 HA2 0.09 0.12 0.35 -0.51 4.01 4.06 1d8jA15 GLY 11 HA3 0.04 0.11 0.22 -0.51 4.01 3.88 1d8jA15 VAL 12 H -0.02 0.00 -0.37 -0.55 8.24 7.30 1d8jA15 VAL 12 HA -0.05 0.13 0.32 -0.75 4.13 3.77 1d8jA15 VAL 12 HB -0.00 0.01 0.00 -0.04 2.12 2.08 1d8jA15 VAL 12 HG13 -0.08 0.01 -0.16 -0.04 0.97 0.70 1d8jA15 VAL 12 HG23 -0.45 0.01 -0.07 -0.04 0.95 0.40 1d8jA15 LEU 13 H 0.18 0.57 -0.14 -0.55 8.37 8.43 1d8jA15 LEU 13 HA 0.04 0.02 0.36 -0.75 4.35 4.01 1d8jA15 LEU 13 HB2 0.23 -0.01 0.09 -0.04 1.64 1.92 1d8jA15 LEU 13 HB3 0.27 0.06 0.15 -0.04 1.64 2.08 1d8jA15 LEU 13 HG 0.06 0.02 -0.23 -0.04 1.64 1.44 1d8jA15 LEU 13 HD13 -0.18 -0.01 -0.02 -0.04 0.93 0.68 1d8jA15 LEU 13 HD23 0.10 -0.00 -0.04 -0.04 0.89 0.90 1d8jA15 ALA 14 H 0.13 0.60 -0.15 -0.55 8.40 8.43 1d8jA15 ALA 14 HA 0.08 0.02 0.40 -0.75 4.34 4.09 1d8jA15 ALA 14 HB3 0.09 0.02 0.09 -0.04 1.41 1.57 1d8jA15 LYS 15 H 0.11 0.56 -0.18 -0.55 8.42 8.35 1d8jA15 LYS 15 HA 0.10 0.01 0.43 -0.75 4.32 4.10 1d8jA15 LYS 15 HB2 0.13 -0.01 0.10 -0.04 1.87 2.05 1d8jA15 LYS 15 HB3 0.24 0.10 0.18 -0.04 1.79 2.26 1d8jA15 LYS 15 HG2 0.07 -0.01 -0.19 -0.04 1.46 1.29 1d8jA15 LYS 15 HG3 0.07 -0.05 0.04 -0.04 1.46 1.48 1d8jA15 LYS 15 HD2 0.30 -0.03 -0.01 -0.04 1.69 1.91 1d8jA15 LYS 15 HD3 -0.05 0.13 0.03 -0.04 1.68 1.76 1d8jA15 LYS 15 HE2 0.08 -0.05 -0.00 -0.04 2.99 2.98 1d8jA15 LYS 15 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.02 1d8jA15 ILE 16 H 0.14 0.64 -0.11 -0.55 8.25 8.37 1d8jA15 ILE 16 HA 0.27 0.01 0.37 -0.75 4.18 4.08 1d8jA15 ILE 16 HB 0.08 0.12 0.16 -0.04 1.89 2.21 1d8jA15 ILE 16 HG12 0.11 -0.03 -0.08 -0.04 1.49 1.45 1d8jA15 ILE 16 HG13 0.20 0.09 0.02 -0.04 1.21 1.47 1d8jA15 ILE 16 HG23 0.10 -0.01 -0.16 -0.04 0.93 0.81 1d8jA15 ILE 16 HD13 0.06 -0.04 -0.16 -0.04 0.88 0.70 1d8jA15 VAL 17 H 0.09 0.62 -0.14 -0.55 8.24 8.26 1d8jA15 VAL 17 HA 0.09 0.01 0.32 -0.75 4.13 3.80 1d8jA15 VAL 17 HB 0.07 0.11 0.17 -0.04 2.12 2.43 1d8jA15 VAL 17 HG13 0.10 -0.01 -0.13 -0.04 0.97 0.88 1d8jA15 VAL 17 HG23 0.05 -0.02 -0.01 -0.04 0.95 0.93 1d8jA15 ASN 18 H 0.07 0.49 -0.25 -0.55 8.53 8.30 1d8jA15 ASN 18 HA -0.02 0.04 0.46 -0.75 4.76 4.48 1d8jA15 ASN 18 HB2 0.04 0.05 0.12 -0.04 2.88 3.04 1d8jA15 ASN 18 HB3 0.06 0.06 0.13 -0.04 2.79 3.00 1d8jA15 ASN 18 HD21 0.03 0.03 -0.13 -0.04 7.03 6.93 1d8jA15 ASN 18 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.64 1d8jA15 TYR 19 H 0.16 0.71 -0.01 -0.55 8.29 8.60 1d8jA15 TYR 19 HA -0.05 -0.00 0.41 -0.75 4.56 4.16 1d8jA15 TYR 19 HB2 -0.03 -0.03 0.04 -0.04 3.06 3.00 1d8jA15 TYR 19 HB3 -0.02 0.21 0.16 -0.04 2.98 3.29 1d8jA15 TYR 19 HD2 -0.02 0.03 0.02 -0.04 7.15 7.13 1d8jA15 TYR 19 HE2 -0.00 -0.05 -0.04 -0.04 6.85 6.72 1d8jA15 MET 20 H -0.17 0.69 -0.09 -0.55 8.47 8.34 1d8jA15 MET 20 HA -0.78 -0.01 0.35 -0.75 4.52 3.33 1d8jA15 MET 20 HB2 -0.09 0.13 0.09 -0.04 2.15 2.24 1d8jA15 MET 20 HB3 -0.10 -0.03 -0.07 -0.04 2.03 1.79 1d8jA15 MET 20 HG2 -0.05 0.02 0.04 -0.04 2.63 2.60 1d8jA15 MET 20 HG3 0.05 -0.05 -0.10 -0.04 2.56 2.42 1d8jA15 MET 20 HE3 0.08 0.01 -0.06 -0.04 2.10 2.09 1d8jA15 LYS 21 H -0.44 0.44 -0.30 -0.55 8.42 7.56 1d8jA15 LYS 21 HA -2.30 0.02 0.31 -0.75 4.32 1.60 1d8jA15 LYS 21 HB2 -0.56 0.04 0.12 -0.04 1.87 1.43 1d8jA15 LYS 21 HB3 -0.30 0.12 0.24 -0.04 1.79 1.80 1d8jA15 LYS 21 HG2 -0.21 0.00 -0.31 -0.04 1.46 0.90 1d8jA15 LYS 21 HG3 -0.32 -0.00 -0.05 -0.04 1.46 1.04 1d8jA15 LYS 21 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 1d8jA15 LYS 21 HD3 0.10 0.00 -0.01 -0.04 1.68 1.73 1d8jA15 LYS 21 HE2 -0.02 0.02 0.02 -0.04 2.99 2.97 1d8jA15 LYS 21 HE3 -0.07 0.05 0.07 -0.04 2.99 3.00 1d8jA15 THR 22 H -0.24 0.60 -0.05 -0.55 8.28 8.04 1d8jA15 THR 22 HA -0.11 0.03 0.34 -0.75 4.39 3.89 1d8jA15 THR 22 HB -0.07 0.06 0.15 -0.04 4.32 4.42 1d8jA15 THR 22 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.03 1d8jA15 ARG 23 H -0.22 0.64 -0.11 -0.55 8.46 8.22 1d8jA15 ARG 23 HA -0.07 -0.03 0.32 -0.75 4.34 3.82 1d8jA15 ARG 23 HB2 -0.31 0.15 0.11 -0.04 1.90 1.82 1d8jA15 ARG 23 HB3 -0.07 -0.12 0.05 -0.04 1.80 1.61 1d8jA15 ARG 23 HG2 -0.00 -0.06 0.00 -0.04 1.67 1.57 1d8jA15 ARG 23 HG3 -0.09 0.17 0.04 -0.04 1.67 1.75 1d8jA15 ARG 23 HD2 0.31 -0.02 -0.02 -0.04 3.22 3.45 1d8jA15 ARG 23 HD3 0.13 0.01 -0.02 -0.04 3.22 3.30 1d8jA15 HIS 24 H -0.15 0.69 -0.23 -0.55 8.41 8.18 1d8jA15 HIS 24 HA -0.04 -0.10 -0.05 -0.75 4.63 3.68 1d8jA15 HIS 24 HB2 -0.04 -0.01 0.12 -0.04 3.26 3.29 1d8jA15 HIS 24 HB3 -0.38 0.20 0.17 -0.04 3.20 3.15 1d8jA15 HIS 24 HD2 0.12 0.05 -0.32 -0.04 6.97 6.77 1d8jA15 HIS 24 HE1 0.12 -0.05 0.08 -0.04 7.75 7.86 1d8jA15 GLN 25 H -0.05 0.59 -0.30 -0.55 8.47 8.16 1d8jA15 GLN 25 HA 0.02 0.01 0.49 -0.75 4.36 4.12 1d8jA15 GLN 25 HB2 0.01 0.08 0.07 -0.04 2.15 2.26 1d8jA15 GLN 25 HB3 -0.03 0.03 0.21 -0.04 2.02 2.19 1d8jA15 GLN 25 HG2 0.01 -0.02 0.11 -0.04 2.40 2.46 1d8jA15 GLN 25 HG3 0.07 -0.02 0.04 -0.04 2.39 2.43 1d8jA15 GLN 25 HE21 -0.00 0.05 -0.05 -0.04 6.97 6.93 1d8jA15 GLN 25 HE22 0.00 -0.06 -0.01 -0.04 7.69 7.58 1d8jA15 ARG 26 H -0.09 0.27 -0.92 -0.55 8.46 7.17 1d8jA15 ARG 26 HA -0.04 0.05 0.61 -0.75 4.34 4.20 1d8jA15 ARG 26 HB2 -0.04 0.24 -0.31 -0.04 1.90 1.75 1d8jA15 ARG 26 HB3 -0.05 -0.04 0.08 -0.04 1.80 1.75 1d8jA15 ARG 26 HG2 -0.03 -0.05 0.02 -0.04 1.67 1.57 1d8jA15 ARG 26 HG3 -0.02 0.01 0.05 -0.04 1.67 1.67 1d8jA15 ARG 26 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.09 1d8jA15 ARG 26 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.12 1d8jA15 GLY 27 H -0.09 0.51 0.19 -0.55 8.43 8.49 1d8jA15 GLY 27 HA2 -0.10 0.06 0.48 -0.51 4.01 3.95 1d8jA15 GLY 27 HA3 -0.08 0.03 0.39 -0.51 4.01 3.84 1d8jA15 ASP 28 H -0.09 0.30 0.16 -0.55 8.40 8.22 1d8jA15 ASP 28 HA -0.33 0.04 0.56 -0.75 4.63 4.14 1d8jA15 ASP 28 HB2 -0.03 0.04 0.08 -0.04 2.71 2.76 1d8jA15 ASP 28 HB3 0.09 0.01 0.13 -0.04 2.70 2.89 1d8jA15 THR 29 H -0.10 0.57 -0.18 -0.55 8.28 8.02 1d8jA15 THR 29 HA 0.17 0.12 0.67 -0.75 4.39 4.60 1d8jA15 THR 29 HB -0.77 0.18 0.13 -0.04 4.32 3.81 1d8jA15 THR 29 HG23 -0.12 -0.01 0.03 -0.04 1.22 1.08 1d8jA15 HIS 30 H 0.17 -0.04 -0.23 -0.55 8.41 7.76 1d8jA15 HIS 30 HA 0.04 0.07 0.40 -0.75 4.63 4.38 1d8jA15 HIS 30 HB2 0.02 0.04 0.03 -0.04 3.26 3.32 1d8jA15 HIS 30 HB3 0.01 -0.02 0.08 -0.04 3.20 3.23 1d8jA15 HIS 30 HD2 0.03 0.09 -0.24 -0.04 6.97 6.80 1d8jA15 HIS 30 HE1 0.02 -0.04 -0.05 -0.04 7.75 7.64 1d8jA15 PRO 31 HA 0.02 0.18 0.33 -0.51 4.44 4.45 1d8jA15 PRO 31 HB2 -0.05 -0.06 -0.13 -0.04 2.28 2.00 1d8jA15 PRO 31 HB3 -0.02 0.00 -0.20 -0.04 2.02 1.76 1d8jA15 PRO 31 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 1d8jA15 PRO 31 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 1d8jA15 PRO 31 HD2 0.06 0.06 0.18 -0.04 3.68 3.93 1d8jA15 PRO 31 HD3 0.08 0.19 0.19 -0.04 3.65 4.07 1d8jA15 LEU 32 H -0.00 0.62 0.34 -0.55 8.37 8.78 1d8jA15 LEU 32 HA -0.19 0.07 0.75 -0.75 4.35 4.22 1d8jA15 LEU 32 HB2 0.05 0.11 0.14 -0.04 1.64 1.89 1d8jA15 LEU 32 HB3 0.05 -0.08 -0.02 -0.04 1.64 1.55 1d8jA15 LEU 32 HG -0.15 0.22 -0.13 -0.04 1.64 1.54 1d8jA15 LEU 32 HD13 0.17 -0.01 -0.08 -0.04 0.93 0.97 1d8jA15 LEU 32 HD23 -0.18 -0.03 -0.04 -0.04 0.89 0.60 1d8jA15 THR 33 H -0.00 0.10 0.14 -0.55 8.28 7.97 1d8jA15 THR 33 HA 0.11 0.17 0.58 -0.75 4.39 4.50 1d8jA15 THR 33 HB 0.05 -0.04 0.17 -0.04 4.32 4.46 1d8jA15 THR 33 HG23 0.00 0.06 0.03 -0.04 1.22 1.27 1d8jA15 LEU 34 H 0.16 0.23 0.18 -0.55 8.37 8.39 1d8jA15 LEU 34 HA -0.00 0.16 0.40 -0.75 4.35 4.15 1d8jA15 LEU 34 HB2 0.15 0.09 0.18 -0.04 1.64 2.02 1d8jA15 LEU 34 HB3 0.05 -0.04 0.11 -0.04 1.64 1.72 1d8jA15 LEU 34 HG -0.01 0.05 0.01 -0.04 1.64 1.64 1d8jA15 LEU 34 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.75 1d8jA15 LEU 34 HD23 -0.32 0.02 -0.05 -0.04 0.89 0.50 1d8jA15 ASP 35 H 0.05 0.12 -0.04 -0.55 8.40 7.98 1d8jA15 ASP 35 HA 0.02 0.09 0.34 -0.75 4.63 4.33 1d8jA15 ASP 35 HB2 0.03 -0.02 0.06 -0.04 2.71 2.74 1d8jA15 ASP 35 HB3 0.02 0.06 0.02 -0.04 2.70 2.75 1d8jA15 GLU 36 H 0.04 0.02 -0.36 -0.55 8.60 7.75 1d8jA15 GLU 36 HA 0.03 0.04 0.35 -0.75 4.29 3.96 1d8jA15 GLU 36 HB2 0.05 0.02 0.08 -0.04 2.09 2.20 1d8jA15 GLU 36 HB3 0.07 0.10 -0.01 -0.04 1.99 2.10 1d8jA15 GLU 36 HG2 0.04 0.06 0.03 -0.04 2.34 2.43 1d8jA15 GLU 36 HG3 0.03 -0.09 0.03 -0.04 2.34 2.27 1d8jA15 ILE 37 H 0.06 0.42 -0.36 -0.55 8.25 7.83 1d8jA15 ILE 37 HA 0.18 0.06 0.37 -0.75 4.18 4.04 1d8jA15 ILE 37 HB 0.03 0.15 0.16 -0.04 1.89 2.20 1d8jA15 ILE 37 HG12 0.27 -0.00 -0.04 -0.04 1.49 1.68 1d8jA15 ILE 37 HG13 0.15 -0.03 -0.07 -0.04 1.21 1.22 1d8jA15 ILE 37 HG23 0.09 -0.02 -0.16 -0.04 0.93 0.80 1d8jA15 ILE 37 HD13 0.05 0.00 -0.13 -0.04 0.88 0.76 1d8jA15 LEU 38 H -0.00 0.54 -0.09 -0.55 8.37 8.27 1d8jA15 LEU 38 HA -0.01 0.02 0.21 -0.75 4.35 3.81 1d8jA15 LEU 38 HB2 0.00 0.06 0.08 -0.04 1.64 1.74 1d8jA15 LEU 38 HB3 0.03 -0.04 -0.61 -0.04 1.64 0.98 1d8jA15 LEU 38 HG 0.01 0.20 -0.05 -0.04 1.64 1.77 1d8jA15 LEU 38 HD13 0.03 0.01 -0.02 -0.04 0.93 0.90 1d8jA15 LEU 38 HD23 0.07 0.02 -0.07 -0.04 0.89 0.87 1d8jA15 ASP 39 H -0.04 0.66 -0.12 -0.55 8.40 8.35 1d8jA15 ASP 39 HA -0.06 -0.09 0.32 -0.75 4.63 4.04 1d8jA15 ASP 39 HB2 -0.02 -0.02 0.09 -0.04 2.71 2.72 1d8jA15 ASP 39 HB3 -0.03 0.13 0.13 -0.04 2.70 2.90 1d8jA15 GLU 40 H -0.15 0.43 -0.15 -0.55 8.60 8.19 1d8jA15 GLU 40 HA -0.15 0.02 0.37 -0.75 4.29 3.78 1d8jA15 GLU 40 HB2 -0.57 0.12 0.12 -0.04 2.09 1.72 1d8jA15 GLU 40 HB3 -0.30 -0.02 0.02 -0.04 1.99 1.65 1d8jA15 GLU 40 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 1d8jA15 GLU 40 HG3 0.03 0.15 0.09 -0.04 2.34 2.58 1d8jA15 THR 41 H -0.49 0.49 -0.23 -0.55 8.28 7.50 1d8jA15 THR 41 HA -0.47 0.08 0.50 -0.75 4.39 3.74 1d8jA15 THR 41 HB -0.78 -0.08 0.02 -0.04 4.32 3.44 1d8jA15 THR 41 HG23 -0.51 -0.00 -0.08 -0.04 1.22 0.58 1d8jA15 GLN 42 H -0.30 0.40 -0.55 -0.55 8.47 7.47 1d8jA15 GLN 42 HA -0.12 -0.01 0.32 -0.75 4.36 3.80 1d8jA15 GLN 42 HB2 -0.11 0.14 0.23 -0.04 2.15 2.37 1d8jA15 GLN 42 HB3 -0.05 -0.11 0.16 -0.04 2.02 1.98 1d8jA15 GLN 42 HG2 -0.11 0.06 -0.05 -0.04 2.40 2.26 1d8jA15 GLN 42 HG3 -0.18 0.07 -0.54 -0.04 2.39 1.70 1d8jA15 GLN 42 HE21 -0.04 0.06 -0.03 -0.04 6.97 6.92 1d8jA15 GLN 42 HE22 -0.02 -0.06 -0.01 -0.04 7.69 7.57 1d8jA15 HIS 43 H -0.15 0.66 -0.13 -0.55 8.41 8.25 1d8jA15 HIS 43 HA -0.01 0.19 0.62 -0.75 4.63 4.67 1d8jA15 HIS 43 HB2 -0.03 -0.03 -0.04 -0.04 3.26 3.12 1d8jA15 HIS 43 HB3 -0.00 -0.08 0.04 -0.04 3.20 3.11 1d8jA15 HIS 43 HD2 -0.03 -0.04 -0.12 -0.04 6.97 6.74 1d8jA15 HIS 43 HE1 -0.01 -0.04 -0.05 -0.04 7.75 7.61 1d8jA15 LEU 44 H 0.01 0.18 -0.23 -0.55 8.37 7.78 1d8jA15 LEU 44 HA 0.02 0.07 0.40 -0.75 4.35 4.09 1d8jA15 LEU 44 HB2 -0.01 0.03 0.03 -0.04 1.64 1.66 1d8jA15 LEU 44 HB3 0.01 0.05 -0.07 -0.04 1.64 1.59 1d8jA15 LEU 44 HG -0.00 -0.05 -0.03 -0.04 1.64 1.52 1d8jA15 LEU 44 HD13 -0.01 0.02 -0.00 -0.04 0.93 0.89 1d8jA15 LEU 44 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 1d8jA15 ASP 45 H 0.03 0.10 -0.22 -0.55 8.40 7.76 1d8jA15 ASP 45 HA 0.02 0.14 0.50 -0.75 4.63 4.53 1d8jA15 ASP 45 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 1d8jA15 ASP 45 HB3 0.01 0.02 0.11 -0.04 2.70 2.79 1d8jA15 ILE 46 H 0.03 0.57 -0.53 -0.55 8.25 7.77 1d8jA15 ILE 46 HA 0.02 0.10 0.69 -0.75 4.18 4.24 1d8jA15 ILE 46 HB 0.06 0.14 -0.06 -0.04 1.89 1.98 1d8jA15 ILE 46 HG12 0.05 0.05 -0.08 -0.04 1.49 1.47 1d8jA15 ILE 46 HG13 0.02 -0.05 0.08 -0.04 1.21 1.22 1d8jA15 ILE 46 HG23 0.04 0.01 -0.05 -0.04 0.93 0.89 1d8jA15 ILE 46 HD13 0.05 -0.00 -0.11 -0.04 0.88 0.78 1d8jA15 GLY 47 H 0.02 0.14 0.16 -0.55 8.43 8.20 1d8jA15 GLY 47 HA2 0.01 0.14 0.49 -0.51 4.01 4.14 1d8jA15 GLY 47 HA3 0.01 0.03 0.38 -0.51 4.01 3.92 1d8jA15 LEU 48 H 0.02 0.23 0.20 -0.55 8.37 8.27 1d8jA15 LEU 48 HA 0.04 0.10 0.35 -0.75 4.35 4.09 1d8jA15 LEU 48 HB2 0.03 0.05 0.11 -0.04 1.64 1.79 1d8jA15 LEU 48 HB3 0.02 0.06 0.17 -0.04 1.64 1.85 1d8jA15 LEU 48 HG 0.03 0.03 -0.31 -0.04 1.64 1.35 1d8jA15 LEU 48 HD13 0.02 0.02 -0.00 -0.04 0.93 0.93 1d8jA15 LEU 48 HD23 0.01 -0.06 0.08 -0.04 0.89 0.88 1d8jA15 LYS 49 H 0.03 0.04 -0.39 -0.55 8.42 7.55 1d8jA15 LYS 49 HA 0.06 0.13 0.43 -0.75 4.32 4.19 1d8jA15 LYS 49 HB2 0.02 -0.06 0.08 -0.04 1.87 1.87 1d8jA15 LYS 49 HB3 0.04 0.09 -0.00 -0.04 1.79 1.87 1d8jA15 LYS 49 HG2 0.01 0.08 0.02 -0.04 1.46 1.53 1d8jA15 LYS 49 HG3 0.02 -0.09 0.01 -0.04 1.46 1.36 1d8jA15 LYS 49 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 1d8jA15 LYS 49 HD3 -0.03 -0.06 0.03 -0.04 1.68 1.58 1d8jA15 LYS 49 HE2 -0.09 0.03 0.01 -0.04 2.99 2.89 1d8jA15 LYS 49 HE3 -0.05 -0.00 -0.00 -0.04 2.99 2.90 1d8jA15 GLN 50 H 0.08 0.12 -0.10 -0.55 8.47 8.02 1d8jA15 GLN 50 HA 0.27 0.08 0.49 -0.75 4.36 4.44 1d8jA15 GLN 50 HB2 0.09 0.04 0.12 -0.04 2.15 2.36 1d8jA15 GLN 50 HB3 0.18 0.02 0.09 -0.04 2.02 2.26 1d8jA15 GLN 50 HG2 0.12 0.29 0.16 -0.04 2.40 2.93 1d8jA15 GLN 50 HG3 0.13 -0.04 0.05 -0.04 2.39 2.48 1d8jA15 GLN 50 HE21 0.04 0.11 0.11 -0.04 6.97 7.20 1d8jA15 GLN 50 HE22 0.00 -0.04 0.14 -0.04 7.69 7.75 1d8jA15 LYS 51 H 0.09 0.60 -0.12 -0.55 8.42 8.43 1d8jA15 LYS 51 HA 0.05 0.03 0.32 -0.75 4.32 3.97 1d8jA15 LYS 51 HB2 0.05 0.13 -0.10 -0.04 1.87 1.91 1d8jA15 LYS 51 HB3 0.05 0.03 0.03 -0.04 1.79 1.86 1d8jA15 LYS 51 HG2 0.02 -0.05 -0.06 -0.04 1.46 1.33 1d8jA15 LYS 51 HG3 0.03 0.02 -0.02 -0.04 1.46 1.46 1d8jA15 LYS 51 HD2 0.03 0.06 -0.05 -0.04 1.69 1.69 1d8jA15 LYS 51 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 1d8jA15 LYS 51 HE2 0.03 0.07 0.01 -0.04 2.99 3.06 1d8jA15 LYS 51 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1d8jA15 GLN 52 H 0.09 0.60 -0.24 -0.55 8.47 8.37 1d8jA15 GLN 52 HA 0.05 0.00 0.39 -0.75 4.36 4.05 1d8jA15 GLN 52 HB2 0.06 0.06 0.16 -0.04 2.15 2.39 1d8jA15 GLN 52 HB3 0.11 0.07 0.16 -0.04 2.02 2.32 1d8jA15 GLN 52 HG2 0.06 -0.01 -0.01 -0.04 2.40 2.40 1d8jA15 GLN 52 HG3 0.08 0.00 -0.15 -0.04 2.39 2.28 1d8jA15 GLN 52 HE21 0.05 0.04 -0.00 -0.04 6.97 7.01 1d8jA15 GLN 52 HE22 0.04 -0.00 0.00 -0.04 7.69 7.69 1d8jA15 TRP 53 H 0.27 0.53 -0.16 -0.55 7.97 8.06 1d8jA15 TRP 53 HA 0.00 0.06 0.28 -0.75 4.62 4.21 1d8jA15 TRP 53 HB2 -0.00 0.04 0.12 -0.04 3.23 3.35 1d8jA15 TRP 53 HB3 -0.02 0.07 0.24 -0.04 3.23 3.49 1d8jA15 TRP 53 HD1 0.00 0.05 -0.01 -0.04 7.22 7.22 1d8jA15 TRP 53 HE1 0.01 0.05 -0.09 -0.04 10.20 10.13 1d8jA15 TRP 53 HE3 -0.07 0.08 0.08 -0.04 7.59 7.64 1d8jA15 TRP 53 HZ2 0.04 0.04 -0.07 -0.04 7.44 7.41 1d8jA15 TRP 53 HZ3 -0.11 0.02 0.08 -0.04 7.13 7.07 1d8jA15 TRP 53 HH2 -0.01 0.02 -0.18 -0.04 7.19 6.98 1d8jA15 LEU 54 H 0.07 0.75 -0.12 -0.55 8.37 8.53 1d8jA15 LEU 54 HA -0.83 -0.12 0.43 -0.75 4.35 3.08 1d8jA15 LEU 54 HB2 -0.11 0.17 0.16 -0.04 1.64 1.82 1d8jA15 LEU 54 HB3 -0.27 -0.03 -0.01 -0.04 1.64 1.28 1d8jA15 LEU 54 HG 0.09 0.07 0.07 -0.04 1.64 1.83 1d8jA15 LEU 54 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 1d8jA15 LEU 54 HD23 -0.38 -0.03 -0.02 -0.04 0.89 0.43 1d8jA15 MET 55 H -0.10 0.53 -0.19 -0.55 8.47 8.16 1d8jA15 MET 55 HA -0.17 -0.01 0.37 -0.75 4.52 3.95 1d8jA15 MET 55 HB2 -0.01 0.03 0.14 -0.04 2.15 2.26 1d8jA15 MET 55 HB3 0.02 0.08 0.16 -0.04 2.03 2.25 1d8jA15 MET 55 HG2 0.13 0.04 -0.12 -0.04 2.63 2.64 1d8jA15 MET 55 HG3 0.17 -0.07 0.06 -0.04 2.56 2.68 1d8jA15 MET 55 HE3 0.08 -0.00 0.02 -0.04 2.10 2.15 1d8jA15 THR 56 H -0.03 0.69 -0.07 -0.55 8.28 8.31 1d8jA15 THR 56 HA 0.02 0.17 0.86 -0.75 4.39 4.69 1d8jA15 THR 56 HB 0.04 -0.02 -0.07 -0.04 4.32 4.22 1d8jA15 THR 56 HG23 0.05 0.00 0.03 -0.04 1.22 1.26 1d8jA15 GLU 57 H -0.16 0.11 -0.28 -0.55 8.60 7.72 1d8jA15 GLU 57 HA -0.01 0.05 0.35 -0.75 4.29 3.93 1d8jA15 GLU 57 HB2 0.11 0.17 0.19 -0.04 2.09 2.52 1d8jA15 GLU 57 HB3 -0.03 0.05 0.04 -0.04 1.99 2.01 1d8jA15 GLU 57 HG2 0.45 -0.04 -0.02 -0.04 2.34 2.68 1d8jA15 GLU 57 HG3 0.22 -0.03 -0.27 -0.04 2.34 2.22 1d8jA15 ALA 58 H -0.82 0.64 0.15 -0.55 8.40 7.82 1d8jA15 ALA 58 HA -0.37 0.07 0.39 -0.75 4.34 3.68 1d8jA15 ALA 58 HB3 -1.58 -0.01 0.06 -0.04 1.41 -0.16 1d8jA15 LEU 59 H -0.42 0.48 0.20 -0.55 8.37 8.08 1d8jA15 LEU 59 HA -0.15 0.02 0.38 -0.75 4.35 3.85 1d8jA15 LEU 59 HB2 -0.33 0.12 0.15 -0.04 1.64 1.53 1d8jA15 LEU 59 HB3 -0.18 0.05 -0.04 -0.04 1.64 1.43 1d8jA15 LEU 59 HG -0.43 -0.03 0.11 -0.04 1.64 1.25 1d8jA15 LEU 59 HD13 -0.78 -0.01 -0.11 -0.04 0.93 -0.01 1d8jA15 LEU 59 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.60 1d8jA15 VAL 60 H -0.04 0.04 -0.25 -0.55 8.24 7.43 1d8jA15 VAL 60 HA 0.07 0.06 0.31 -0.75 4.13 3.81 1d8jA15 VAL 60 HB 0.02 0.00 -0.03 -0.04 2.12 2.07 1d8jA15 VAL 60 HG13 0.09 0.02 0.06 -0.04 0.97 1.10 1d8jA15 VAL 60 HG23 -0.02 -0.04 -0.25 -0.04 0.95 0.59 1d8jA15 ASN 61 H -0.05 0.21 -0.48 -0.55 8.53 7.66 1d8jA15 ASN 61 HA -0.00 0.06 0.59 -0.75 4.76 4.65 1d8jA15 ASN 61 HB2 -0.02 0.19 0.14 -0.04 2.88 3.16 1d8jA15 ASN 61 HB3 0.01 -0.10 0.04 -0.04 2.79 2.70 1d8jA15 ASN 61 HD21 0.03 0.07 0.05 -0.04 7.03 7.14 1d8jA15 ASN 61 HD22 0.03 -0.09 0.00 -0.04 7.74 7.64 1d8jA15 ASN 62 H -0.05 0.34 -0.10 -0.55 8.53 8.18 1d8jA15 ASN 62 HA -0.02 -0.04 0.45 -0.75 4.76 4.40 1d8jA15 ASN 62 HB2 -0.07 0.06 0.10 -0.04 2.88 2.92 1d8jA15 ASN 62 HB3 -0.04 0.16 0.24 -0.04 2.79 3.11 1d8jA15 ASN 62 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.96 1d8jA15 ASN 62 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.66 1d8jA15 PRO 63 HA -0.04 0.14 0.30 -0.51 4.44 4.34 1d8jA15 PRO 63 HB2 -0.06 0.01 -0.04 -0.04 2.28 2.15 1d8jA15 PRO 63 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 1d8jA15 PRO 63 HG2 -0.03 -0.02 0.10 -0.04 2.03 2.03 1d8jA15 PRO 63 HG3 -0.02 0.04 0.11 -0.04 2.03 2.12 1d8jA15 PRO 63 HD2 -0.01 -0.03 0.25 -0.04 3.68 3.84 1d8jA15 PRO 63 HD3 -0.01 0.33 0.33 -0.04 3.65 4.26 1d8jA15 LYS 64 H -0.05 0.07 -0.17 -0.55 8.42 7.72 1d8jA15 LYS 64 HA -0.24 0.12 0.44 -0.75 4.32 3.88 1d8jA15 LYS 64 HB2 0.01 -0.05 0.02 -0.04 1.87 1.81 1d8jA15 LYS 64 HB3 -0.02 0.05 0.04 -0.04 1.79 1.82 1d8jA15 LYS 64 HG2 -0.11 0.09 0.00 -0.04 1.46 1.40 1d8jA15 LYS 64 HG3 -0.05 -0.07 0.02 -0.04 1.46 1.31 1d8jA15 LYS 64 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.63 1d8jA15 LYS 64 HD3 0.11 0.04 -0.02 -0.04 1.68 1.78 1d8jA15 LYS 64 HE2 0.01 0.05 -0.02 -0.04 2.99 2.99 1d8jA15 LYS 64 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1d8jA15 ILE 65 H -0.03 0.17 -0.52 -0.55 8.25 7.32 1d8jA15 ILE 65 HA 0.02 0.21 0.90 -0.75 4.18 4.56 1d8jA15 ILE 65 HB 0.01 0.06 0.15 -0.04 1.89 2.06 1d8jA15 ILE 65 HG12 0.06 -0.13 -0.24 -0.04 1.49 1.14 1d8jA15 ILE 65 HG13 0.03 -0.07 -0.13 -0.04 1.21 1.00 1d8jA15 ILE 65 HG23 0.12 -0.01 -0.21 -0.04 0.93 0.79 1d8jA15 ILE 65 HD13 0.17 0.05 -0.23 -0.04 0.88 0.83 1d8jA15 GLU 66 H -0.03 0.31 0.14 -0.55 8.60 8.48 1d8jA15 GLU 66 HA 0.00 0.23 0.70 -0.75 4.29 4.46 1d8jA15 GLU 66 HB2 -0.03 -0.03 0.08 -0.04 2.09 2.08 1d8jA15 GLU 66 HB3 -0.04 0.07 0.02 -0.04 1.99 2.00 1d8jA15 GLU 66 HG2 -0.05 0.11 -0.02 -0.04 2.34 2.35 1d8jA15 GLU 66 HG3 -0.02 -0.08 -0.27 -0.04 2.34 1.92 1d8jA15 VAL 67 H -0.03 0.17 0.18 -0.55 8.24 8.01 1d8jA15 VAL 67 HA -0.18 0.20 0.84 -0.75 4.13 4.23 1d8jA15 VAL 67 HB -0.08 -0.02 0.14 -0.04 2.12 2.12 1d8jA15 VAL 67 HG13 -0.26 0.03 -0.12 -0.04 0.97 0.58 1d8jA15 VAL 67 HG23 -0.09 0.02 -0.09 -0.04 0.95 0.76 1d8jA15 ILE 68 H -0.15 0.52 0.10 -0.55 8.25 8.16 1d8jA15 ILE 68 HA -0.05 0.23 0.84 -0.75 4.18 4.45 1d8jA15 ILE 68 HB -0.05 -0.11 0.08 -0.04 1.89 1.77 1d8jA15 ILE 68 HG12 -0.03 0.04 -0.32 -0.04 1.49 1.14 1d8jA15 ILE 68 HG13 0.00 0.03 -0.12 -0.04 1.21 1.08 1d8jA15 ILE 68 HG23 -0.02 0.01 0.03 -0.04 0.93 0.91 1d8jA15 ILE 68 HD13 -0.01 0.06 -0.21 -0.04 0.88 0.68 1d8jA15 ASP 69 H -0.05 0.18 0.05 -0.55 8.40 8.03 1d8jA15 ASP 69 HA -0.05 0.17 0.55 -0.75 4.63 4.55 1d8jA15 ASP 69 HB2 -0.03 0.03 0.10 -0.04 2.71 2.78 1d8jA15 ASP 69 HB3 -0.04 -0.00 0.19 -0.04 2.70 2.81 1d8jA15 GLY 70 H -0.11 0.60 -0.21 -0.55 8.43 8.17 1d8jA15 GLY 70 HA2 -0.13 0.05 0.27 -0.51 4.01 3.69 1d8jA15 GLY 70 HA3 -0.08 0.06 0.42 -0.51 4.01 3.91 1d8jA15 LYS 71 H -0.16 -0.10 -0.79 -0.55 8.42 6.82 1d8jA15 LYS 71 HA -0.22 0.13 0.74 -0.75 4.32 4.22 1d8jA15 LYS 71 HB2 -0.07 -0.02 -0.40 -0.04 1.87 1.35 1d8jA15 LYS 71 HB3 -0.03 -0.03 -0.52 -0.04 1.79 1.17 1d8jA15 LYS 71 HG2 -0.06 0.02 -0.43 -0.04 1.46 0.95 1d8jA15 LYS 71 HG3 -0.07 -0.04 -0.29 -0.04 1.46 1.01 1d8jA15 LYS 71 HD2 -0.06 0.11 -0.13 -0.04 1.69 1.57 1d8jA15 LYS 71 HD3 -0.04 -0.11 -0.20 -0.04 1.68 1.29 1d8jA15 LYS 71 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1d8jA15 LYS 71 HE3 -0.02 -0.05 -0.05 -0.04 2.99 2.82 1d8jA15 TYR 72 H 0.12 0.72 0.17 -0.55 8.29 8.74 1d8jA15 TYR 72 HA -0.01 0.25 0.89 -0.75 4.56 4.94 1d8jA15 TYR 72 HB2 0.01 0.00 0.04 -0.04 3.06 3.06 1d8jA15 TYR 72 HB3 -0.00 0.09 -0.12 -0.04 2.98 2.90 1d8jA15 TYR 72 HD2 -0.02 0.07 -0.17 -0.04 7.15 6.99 1d8jA15 TYR 72 HE2 -0.03 -0.05 -0.04 -0.04 6.85 6.69 1d8jA15 ALA 73 H 0.06 0.85 0.27 -0.55 8.40 9.04 1d8jA15 ALA 73 HA 0.11 0.14 0.84 -0.75 4.34 4.68 1d8jA15 ALA 73 HB3 0.05 0.01 -0.10 -0.04 1.41 1.33 1d8jA15 PHE 74 H 0.21 0.20 0.09 -0.55 8.34 8.29 1d8jA15 PHE 74 HA -0.08 0.26 0.84 -0.75 4.62 4.88 1d8jA15 PHE 74 HB2 -0.11 -0.08 -0.07 -0.04 3.15 2.85 1d8jA15 PHE 74 HB3 -0.18 0.02 0.06 -0.04 3.06 2.92 1d8jA15 PHE 74 HD2 -0.83 -0.07 -0.17 -0.04 7.28 6.17 1d8jA15 PHE 74 HE2 -0.18 -0.06 -0.07 -0.04 7.38 7.02 1d8jA15 PHE 74 HZ -0.09 -0.03 -0.02 -0.04 7.32 7.14 1d8jA15 LYS 75 H -0.53 0.72 0.34 -0.55 8.42 8.40 1d8jA15 LYS 75 HA -0.24 0.07 0.58 -0.75 4.32 3.97 1d8jA15 LYS 75 HB2 -0.20 0.03 0.10 -0.04 1.87 1.76 1d8jA15 LYS 75 HB3 -0.34 0.01 0.14 -0.04 1.79 1.56 1d8jA15 LYS 75 HG2 -0.15 -0.17 -0.07 -0.04 1.46 1.03 1d8jA15 LYS 75 HG3 -0.10 0.00 0.05 -0.04 1.46 1.37 1d8jA15 LYS 75 HD2 -0.08 0.08 0.02 -0.04 1.69 1.66 1d8jA15 LYS 75 HD3 -0.09 -0.01 -0.00 -0.04 1.68 1.54 1d8jA15 LYS 75 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1d8jA15 LYS 75 HE3 -0.01 -0.08 0.01 -0.04 2.99 2.87 1d8jA15 PRO 76 HA -0.08 0.09 0.35 -0.51 4.44 4.29 1d8jA15 PRO 76 HB2 0.09 0.03 -0.10 -0.04 2.28 2.27 1d8jA15 PRO 76 HB3 0.35 0.04 0.05 -0.04 2.02 2.43 1d8jA15 PRO 76 HG2 0.08 -0.05 0.05 -0.04 2.03 2.06 1d8jA15 PRO 76 HG3 0.28 0.07 0.07 -0.04 2.03 2.41 1d8jA15 PRO 76 HD2 -0.06 -0.01 0.23 -0.04 3.68 3.79 1d8jA15 PRO 76 HD3 -0.03 0.38 0.32 -0.04 3.65 4.29 1d8jA15 LYS 77 H -0.10 0.01 -0.20 -0.55 8.42 7.58 1d8jA15 LYS 77 HA -0.08 -0.09 0.29 -0.75 4.32 3.70 1d8jA15 LYS 77 HB2 -0.21 0.03 -0.24 -0.04 1.87 1.40 1d8jA15 LYS 77 HB3 -0.17 0.25 0.12 -0.04 1.79 1.95 1d8jA15 LYS 77 HG2 -0.44 -0.11 -0.02 -0.04 1.46 0.85 1d8jA15 LYS 77 HG3 -0.25 -0.03 -0.06 -0.04 1.46 1.07 1d8jA15 LYS 77 HD2 -0.20 -0.02 -0.14 -0.04 1.69 1.30 1d8jA15 LYS 77 HD3 -0.30 0.02 -0.80 -0.04 1.68 0.56 1d8jA15 LYS 77 HE2 -0.86 -0.04 -0.04 -0.04 2.99 2.01 1d8jA15 LYS 77 HE3 -0.29 -0.07 -0.05 -0.04 2.99 2.54 1d8jA15 TYR 78 H 0.11 0.07 0.06 -0.55 8.29 7.98 1d8jA15 TYR 78 HA 0.00 0.04 0.40 -0.75 4.56 4.25 1d8jA15 TYR 78 HB2 -0.00 0.01 0.02 -0.04 3.06 3.05 1d8jA15 TYR 78 HB3 -0.01 -0.01 0.10 -0.04 2.98 3.02 1d8jA15 TYR 78 HD2 -0.01 -0.01 0.04 -0.04 7.15 7.12 1d8jA15 TYR 78 HE2 -0.02 0.00 0.02 -0.04 6.85 6.82 1d8jA15 ASN 79 H 0.05 0.27 0.27 -0.55 8.53 8.57 1d8jA15 ASN 79 HA -0.02 0.05 0.73 -0.75 4.76 4.76 1d8jA15 ASN 79 HB2 -0.08 0.09 -0.29 -0.04 2.88 2.56 1d8jA15 ASN 79 HB3 -0.01 0.06 -0.05 -0.04 2.79 2.75 1d8jA15 ASN 79 HD21 0.00 0.44 -0.01 -0.04 7.03 7.42 1d8jA15 ASN 79 HD22 -0.01 -0.09 0.05 -0.04 7.74 7.64 1d8jA15 VAL 80 H 0.01 0.10 0.13 -0.55 8.24 7.93 1d8jA15 VAL 80 HA 0.03 0.03 0.51 -0.75 4.13 3.95 1d8jA15 VAL 80 HB 0.02 -0.00 0.10 -0.04 2.12 2.20 1d8jA15 VAL 80 HG13 0.01 0.01 -0.02 -0.04 0.97 0.93 1d8jA15 VAL 80 HG23 0.02 0.01 0.01 -0.04 0.95 0.94 1d8jA15 ARG 81 H 0.02 0.05 0.09 -0.55 8.46 8.07 1d8jA15 ARG 81 HA 0.02 0.13 0.33 -0.75 4.34 4.06 1d8jA15 ARG 81 HB2 0.03 0.15 -0.45 -0.04 1.90 1.59 1d8jA15 ARG 81 HB3 0.03 -0.02 0.01 -0.04 1.80 1.78 1d8jA15 ARG 81 HG2 0.02 0.04 0.08 -0.04 1.67 1.77 1d8jA15 ARG 81 HG3 0.03 0.04 -0.01 -0.04 1.67 1.69 1d8jA15 ARG 81 HD2 0.02 -0.05 0.05 -0.04 3.22 3.20 1d8jA15 ARG 81 HD3 0.02 0.01 0.02 -0.04 3.22 3.23