============================================================================= 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 8.316 11.220 -6.585 -99.200 -91.000 PHE 10 1.000 7.685 11.764 0.558 -99.200 -91.000 TYR 19 0.840 -7.317 -0.515 -1.667 -99.200 -91.000 HIS 24 0.900 -7.024 -6.068 7.767 -99.200 -91.000 HIS 30 0.900 -8.375 -9.929 -0.606 -99.200 -91.000 HIS 43 0.900 -2.164 6.061 -6.171 -99.200 -91.000 TRP 53 1.040 9.702 4.240 -2.757 -99.200 -91.000 TRP6 53 1.020 7.572 5.121 -2.110 -99.200 -91.000 TYR 72 0.840 3.699 -5.943 -1.887 -99.200 -91.000 PHE 74 1.000 -4.334 -2.526 8.161 -99.200 -91.000 TYR 78 0.840 3.212 -6.802 15.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d8jA1 ALA 1 HA 0.00 -0.01 0.18 -0.75 4.34 3.76 1d8jA1 ALA 1 HB3 -0.00 -0.00 0.00 -0.04 1.41 1.36 1d8jA1 LEU 2 H -0.01 0.15 0.03 -0.55 8.37 7.99 1d8jA1 LEU 2 HA 0.04 0.07 0.62 -0.75 4.35 4.32 1d8jA1 LEU 2 HB2 -0.05 -0.00 0.18 -0.04 1.64 1.72 1d8jA1 LEU 2 HB3 -0.00 0.17 0.21 -0.04 1.64 1.98 1d8jA1 LEU 2 HG -0.04 -0.03 0.06 -0.04 1.64 1.59 1d8jA1 LEU 2 HD13 -0.37 -0.01 0.05 -0.04 0.93 0.56 1d8jA1 LEU 2 HD23 0.18 0.02 -0.00 -0.04 0.89 1.05 1d8jA1 SER 3 H 0.01 0.57 -0.32 -0.55 8.46 8.17 1d8jA1 SER 3 HA -0.00 0.12 0.47 -0.75 4.49 4.32 1d8jA1 SER 3 HB2 0.00 0.01 -0.01 -0.04 3.95 3.90 1d8jA1 SER 3 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.86 1d8jA1 GLY 4 H 0.01 0.08 0.04 -0.55 8.43 8.01 1d8jA1 GLY 4 HA2 0.01 0.08 0.43 -0.51 4.01 4.02 1d8jA1 GLY 4 HA3 0.01 -0.03 0.32 -0.51 4.01 3.80 1d8jA1 SER 5 H 0.04 0.14 -0.02 -0.55 8.46 8.08 1d8jA1 SER 5 HA 0.03 0.21 0.35 -0.75 4.49 4.32 1d8jA1 SER 5 HB2 0.02 0.19 -0.26 -0.04 3.95 3.86 1d8jA1 SER 5 HB3 0.04 -0.10 -0.11 -0.04 3.93 3.72 1d8jA1 SER 6 H 0.07 0.22 -0.01 -0.55 8.46 8.20 1d8jA1 SER 6 HA 0.27 0.05 0.66 -0.75 4.49 4.72 1d8jA1 SER 6 HB2 0.03 0.03 0.07 -0.04 3.95 4.04 1d8jA1 SER 6 HB3 0.03 -0.01 0.05 -0.04 3.93 3.95 1d8jA1 GLY 7 H 0.22 0.07 0.09 -0.55 8.43 8.27 1d8jA1 GLY 7 HA2 0.12 0.16 0.68 -0.51 4.01 4.46 1d8jA1 GLY 7 HA3 0.08 0.11 0.28 -0.51 4.01 3.96 1d8jA1 TYR 8 H 0.08 0.09 0.14 -0.55 8.29 8.06 1d8jA1 TYR 8 HA -0.22 0.05 0.42 -0.75 4.56 4.06 1d8jA1 TYR 8 HB2 -0.16 0.06 0.13 -0.04 3.06 3.05 1d8jA1 TYR 8 HB3 -0.27 0.01 0.16 -0.04 2.98 2.84 1d8jA1 TYR 8 HD2 -0.26 0.01 0.01 -0.04 7.15 6.86 1d8jA1 TYR 8 HE2 -0.23 0.01 -0.04 -0.04 6.85 6.55 1d8jA1 LYS 9 H -0.51 0.15 0.19 -0.55 8.42 7.69 1d8jA1 LYS 9 HA -0.60 0.01 0.40 -0.75 4.32 3.38 1d8jA1 LYS 9 HB2 -1.68 0.13 0.29 -0.04 1.87 0.57 1d8jA1 LYS 9 HB3 -2.52 0.02 0.02 -0.04 1.79 -0.73 1d8jA1 LYS 9 HG2 -2.17 -0.09 -0.18 -0.04 1.46 -1.02 1d8jA1 LYS 9 HG3 -1.94 0.11 -0.46 -0.04 1.46 -0.88 1d8jA1 LYS 9 HD2 -2.32 -0.01 -0.05 -0.04 1.69 -0.73 1d8jA1 LYS 9 HD3 -1.24 0.00 -0.09 -0.04 1.68 0.32 1d8jA1 LYS 9 HE2 -0.84 0.03 -0.04 -0.04 2.99 2.09 1d8jA1 LYS 9 HE3 -1.45 0.01 -0.04 -0.04 2.99 1.47 1d8jA1 PHE 10 H -1.18 0.65 -0.31 -0.55 8.34 6.95 1d8jA1 PHE 10 HA 0.09 0.07 0.27 -0.75 4.62 4.29 1d8jA1 PHE 10 HB2 -0.01 -0.03 -0.15 -0.04 3.15 2.92 1d8jA1 PHE 10 HB3 0.02 0.06 -0.03 -0.04 3.06 3.07 1d8jA1 PHE 10 HD2 -0.00 -0.13 -0.07 -0.04 7.28 7.04 1d8jA1 PHE 10 HE2 -0.05 -0.01 0.03 -0.04 7.38 7.31 1d8jA1 PHE 10 HZ -0.07 0.00 0.02 -0.04 7.32 7.23 1d8jA1 GLY 11 H 0.07 0.48 -0.15 -0.55 8.43 8.29 1d8jA1 GLY 11 HA2 0.10 0.09 0.38 -0.51 4.01 4.07 1d8jA1 GLY 11 HA3 0.06 0.08 0.32 -0.51 4.01 3.95 1d8jA1 VAL 12 H -0.05 0.09 -0.24 -0.55 8.24 7.49 1d8jA1 VAL 12 HA -0.06 0.13 0.37 -0.75 4.13 3.82 1d8jA1 VAL 12 HB -0.13 -0.04 0.12 -0.04 2.12 2.03 1d8jA1 VAL 12 HG13 -0.17 0.00 -0.12 -0.04 0.97 0.64 1d8jA1 VAL 12 HG23 -0.63 0.01 0.02 -0.04 0.95 0.31 1d8jA1 LEU 13 H 0.14 0.63 -0.14 -0.55 8.37 8.45 1d8jA1 LEU 13 HA 0.07 0.00 0.40 -0.75 4.35 4.07 1d8jA1 LEU 13 HB2 0.33 -0.03 0.07 -0.04 1.64 1.97 1d8jA1 LEU 13 HB3 0.26 0.12 0.14 -0.04 1.64 2.12 1d8jA1 LEU 13 HG 0.07 0.02 -0.23 -0.04 1.64 1.45 1d8jA1 LEU 13 HD13 -0.14 -0.02 0.00 -0.04 0.93 0.73 1d8jA1 LEU 13 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.90 1d8jA1 ALA 14 H 0.13 0.64 -0.10 -0.55 8.40 8.53 1d8jA1 ALA 14 HA 0.08 0.00 0.42 -0.75 4.34 4.09 1d8jA1 ALA 14 HB3 0.09 0.03 0.11 -0.04 1.41 1.60 1d8jA1 LYS 15 H 0.13 0.50 -0.25 -0.55 8.42 8.24 1d8jA1 LYS 15 HA 0.11 0.02 0.47 -0.75 4.32 4.17 1d8jA1 LYS 15 HB2 0.16 0.02 0.12 -0.04 1.87 2.13 1d8jA1 LYS 15 HB3 0.34 0.10 0.14 -0.04 1.79 2.33 1d8jA1 LYS 15 HG2 0.05 -0.02 -0.03 -0.04 1.46 1.42 1d8jA1 LYS 15 HG3 0.08 -0.06 0.08 -0.04 1.46 1.53 1d8jA1 LYS 15 HD2 0.12 -0.08 0.01 -0.04 1.69 1.70 1d8jA1 LYS 15 HD3 0.11 0.16 0.06 -0.04 1.68 1.96 1d8jA1 LYS 15 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.89 1d8jA1 LYS 15 HE3 -0.10 0.02 0.03 -0.04 2.99 2.91 1d8jA1 ILE 16 H 0.16 0.53 -0.12 -0.55 8.25 8.27 1d8jA1 ILE 16 HA 0.22 0.03 0.43 -0.75 4.18 4.10 1d8jA1 ILE 16 HB 0.08 0.11 0.20 -0.04 1.89 2.24 1d8jA1 ILE 16 HG12 0.15 -0.04 -0.06 -0.04 1.49 1.50 1d8jA1 ILE 16 HG13 0.26 0.09 0.01 -0.04 1.21 1.53 1d8jA1 ILE 16 HG23 0.07 -0.02 -0.15 -0.04 0.93 0.80 1d8jA1 ILE 16 HD13 0.08 -0.04 -0.13 -0.04 0.88 0.75 1d8jA1 VAL 17 H 0.09 0.67 -0.07 -0.55 8.24 8.38 1d8jA1 VAL 17 HA 0.10 0.03 0.33 -0.75 4.13 3.83 1d8jA1 VAL 17 HB 0.07 0.09 0.17 -0.04 2.12 2.41 1d8jA1 VAL 17 HG13 0.09 -0.01 -0.14 -0.04 0.97 0.87 1d8jA1 VAL 17 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.88 1d8jA1 ASN 18 H 0.09 0.62 -0.16 -0.55 8.53 8.53 1d8jA1 ASN 18 HA 0.04 -0.00 0.38 -0.75 4.76 4.42 1d8jA1 ASN 18 HB2 0.06 0.01 0.12 -0.04 2.88 3.04 1d8jA1 ASN 18 HB3 0.09 0.08 0.19 -0.04 2.79 3.11 1d8jA1 ASN 18 HD21 0.03 -0.01 0.04 -0.04 7.03 7.05 1d8jA1 ASN 18 HD22 0.02 -0.02 -0.00 -0.04 7.74 7.70 1d8jA1 TYR 19 H 0.18 0.65 -0.22 -0.55 8.29 8.35 1d8jA1 TYR 19 HA -0.01 -0.01 0.42 -0.75 4.56 4.20 1d8jA1 TYR 19 HB2 -0.01 0.01 0.06 -0.04 3.06 3.09 1d8jA1 TYR 19 HB3 0.02 0.13 0.24 -0.04 2.98 3.33 1d8jA1 TYR 19 HD2 0.01 0.00 0.01 -0.04 7.15 7.13 1d8jA1 TYR 19 HE2 0.02 -0.04 -0.05 -0.04 6.85 6.75 1d8jA1 MET 20 H -0.04 0.71 -0.02 -0.55 8.47 8.58 1d8jA1 MET 20 HA -0.57 0.00 0.34 -0.75 4.52 3.54 1d8jA1 MET 20 HB2 0.06 0.09 0.07 -0.04 2.15 2.33 1d8jA1 MET 20 HB3 0.03 -0.03 -0.08 -0.04 2.03 1.91 1d8jA1 MET 20 HG2 -0.08 -0.02 -0.03 -0.04 2.63 2.46 1d8jA1 MET 20 HG3 0.08 0.07 0.06 -0.04 2.56 2.72 1d8jA1 MET 20 HE3 0.09 0.02 -0.42 -0.04 2.10 1.76 1d8jA1 LYS 21 H -0.12 0.60 -0.32 -0.55 8.42 8.02 1d8jA1 LYS 21 HA -1.58 0.00 0.36 -0.75 4.32 2.34 1d8jA1 LYS 21 HB2 -0.00 0.07 0.08 -0.04 1.87 1.98 1d8jA1 LYS 21 HB3 -0.12 0.11 0.16 -0.04 1.79 1.90 1d8jA1 LYS 21 HG2 -0.61 -0.03 0.00 -0.04 1.46 0.79 1d8jA1 LYS 21 HG3 0.01 -0.04 -0.03 -0.04 1.46 1.36 1d8jA1 LYS 21 HD2 -0.13 0.08 -0.26 -0.04 1.69 1.34 1d8jA1 LYS 21 HD3 -0.20 -0.06 -0.27 -0.04 1.68 1.11 1d8jA1 LYS 21 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1d8jA1 LYS 21 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1d8jA1 THR 22 H -0.16 0.64 -0.10 -0.55 8.28 8.11 1d8jA1 THR 22 HA -0.11 -0.01 0.44 -0.75 4.39 3.96 1d8jA1 THR 22 HB -0.03 0.08 0.21 -0.04 4.32 4.55 1d8jA1 THR 22 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 1d8jA1 ARG 23 H -0.24 0.78 0.05 -0.55 8.46 8.50 1d8jA1 ARG 23 HA -0.07 -0.05 0.39 -0.75 4.34 3.86 1d8jA1 ARG 23 HB2 -0.22 -0.05 0.08 -0.04 1.90 1.68 1d8jA1 ARG 23 HB3 -0.39 0.10 0.08 -0.04 1.80 1.56 1d8jA1 ARG 23 HG2 -0.01 0.26 -0.08 -0.04 1.67 1.79 1d8jA1 ARG 23 HG3 -0.01 -0.14 0.12 -0.04 1.67 1.59 1d8jA1 ARG 23 HD2 0.16 -0.04 0.01 -0.04 3.22 3.30 1d8jA1 ARG 23 HD3 0.06 0.02 -0.03 -0.04 3.22 3.22 1d8jA1 HIS 24 H -0.17 0.54 -0.38 -0.55 8.41 7.85 1d8jA1 HIS 24 HA -0.08 0.06 -0.04 -0.75 4.63 3.81 1d8jA1 HIS 24 HB2 -0.19 0.03 0.08 -0.04 3.26 3.14 1d8jA1 HIS 24 HB3 -0.65 0.11 0.13 -0.04 3.20 2.75 1d8jA1 HIS 24 HD2 -0.15 0.02 -0.33 -0.04 6.97 6.46 1d8jA1 HIS 24 HE1 0.16 0.02 0.03 -0.04 7.75 7.91 1d8jA1 GLN 25 H -0.14 0.51 -0.20 -0.55 8.47 8.10 1d8jA1 GLN 25 HA -0.02 -0.02 0.32 -0.75 4.36 3.88 1d8jA1 GLN 25 HB2 -0.12 0.14 0.16 -0.04 2.15 2.28 1d8jA1 GLN 25 HB3 -0.07 0.06 0.18 -0.04 2.02 2.15 1d8jA1 GLN 25 HG2 -0.03 -0.01 -0.13 -0.04 2.40 2.19 1d8jA1 GLN 25 HG3 -0.02 -0.04 0.02 -0.04 2.39 2.30 1d8jA1 GLN 25 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.85 1d8jA1 GLN 25 HE22 -0.02 -0.05 -0.02 -0.04 7.69 7.56 1d8jA1 ARG 26 H -0.07 0.51 -0.14 -0.55 8.46 8.21 1d8jA1 ARG 26 HA -0.04 0.01 0.38 -0.75 4.34 3.94 1d8jA1 ARG 26 HB2 -0.03 -0.06 0.05 -0.04 1.90 1.82 1d8jA1 ARG 26 HB3 -0.03 -0.02 0.09 -0.04 1.80 1.79 1d8jA1 ARG 26 HG2 -0.05 0.19 0.17 -0.04 1.67 1.94 1d8jA1 ARG 26 HG3 -0.05 -0.13 0.04 -0.04 1.67 1.49 1d8jA1 ARG 26 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1d8jA1 ARG 26 HD3 -0.01 -0.03 0.05 -0.04 3.22 3.19 1d8jA1 GLY 27 H -0.10 0.30 -0.39 -0.55 8.43 7.70 1d8jA1 GLY 27 HA2 -0.10 0.06 0.29 -0.51 4.01 3.74 1d8jA1 GLY 27 HA3 -0.07 0.05 0.55 -0.51 4.01 4.03 1d8jA1 ASP 28 H -0.07 0.24 0.11 -0.55 8.40 8.13 1d8jA1 ASP 28 HA -0.09 -0.00 0.54 -0.75 4.63 4.32 1d8jA1 ASP 28 HB2 -0.03 0.11 0.19 -0.04 2.71 2.95 1d8jA1 ASP 28 HB3 0.08 0.01 0.14 -0.04 2.70 2.89 1d8jA1 THR 29 H -0.09 0.59 0.18 -0.55 8.28 8.41 1d8jA1 THR 29 HA -0.05 0.08 0.53 -0.75 4.39 4.19 1d8jA1 THR 29 HB -0.20 -0.03 0.13 -0.04 4.32 4.18 1d8jA1 THR 29 HG23 -0.70 0.04 -0.02 -0.04 1.22 0.50 1d8jA1 HIS 30 H 0.22 -0.07 -0.37 -0.55 8.41 7.65 1d8jA1 HIS 30 HA 0.02 0.03 0.36 -0.75 4.63 4.29 1d8jA1 HIS 30 HB2 0.01 -0.01 0.10 -0.04 3.26 3.31 1d8jA1 HIS 30 HB3 -0.00 -0.07 0.09 -0.04 3.20 3.17 1d8jA1 HIS 30 HD2 0.01 -0.08 -0.01 -0.04 6.97 6.85 1d8jA1 HIS 30 HE1 0.02 -0.04 -0.08 -0.04 7.75 7.61 1d8jA1 PRO 31 HA -0.08 0.17 0.34 -0.51 4.44 4.35 1d8jA1 PRO 31 HB2 -0.10 -0.07 -0.22 -0.04 2.28 1.85 1d8jA1 PRO 31 HB3 -0.05 0.04 -0.18 -0.04 2.02 1.79 1d8jA1 PRO 31 HG2 -0.03 -0.01 0.03 -0.04 2.03 1.98 1d8jA1 PRO 31 HG3 -0.01 0.00 0.05 -0.04 2.03 2.03 1d8jA1 PRO 31 HD2 0.04 0.06 0.19 -0.04 3.68 3.93 1d8jA1 PRO 31 HD3 0.04 0.18 0.20 -0.04 3.65 4.02 1d8jA1 LEU 32 H -0.07 0.72 0.20 -0.55 8.37 8.67 1d8jA1 LEU 32 HA -0.13 0.06 0.78 -0.75 4.35 4.30 1d8jA1 LEU 32 HB2 0.01 0.12 0.07 -0.04 1.64 1.81 1d8jA1 LEU 32 HB3 0.07 -0.06 -0.06 -0.04 1.64 1.55 1d8jA1 LEU 32 HG -0.30 0.19 -0.34 -0.04 1.64 1.15 1d8jA1 LEU 32 HD13 0.19 -0.01 -0.11 -0.04 0.93 0.96 1d8jA1 LEU 32 HD23 0.03 -0.01 0.05 -0.04 0.89 0.92 1d8jA1 THR 33 H -0.01 0.12 0.13 -0.55 8.28 7.98 1d8jA1 THR 33 HA -0.04 0.12 0.51 -0.75 4.39 4.22 1d8jA1 THR 33 HB 0.01 -0.05 0.17 -0.04 4.32 4.40 1d8jA1 THR 33 HG23 -0.02 0.05 0.06 -0.04 1.22 1.28 1d8jA1 LEU 34 H 0.07 0.19 0.19 -0.55 8.37 8.27 1d8jA1 LEU 34 HA 0.20 0.18 0.43 -0.75 4.35 4.41 1d8jA1 LEU 34 HB2 0.26 0.11 0.16 -0.04 1.64 2.12 1d8jA1 LEU 34 HB3 0.10 -0.06 0.14 -0.04 1.64 1.78 1d8jA1 LEU 34 HG 0.10 0.07 0.01 -0.04 1.64 1.78 1d8jA1 LEU 34 HD13 0.06 -0.02 -0.18 -0.04 0.93 0.76 1d8jA1 LEU 34 HD23 0.04 -0.00 0.03 -0.04 0.89 0.92 1d8jA1 ASP 35 H 0.06 0.10 -0.05 -0.55 8.40 7.95 1d8jA1 ASP 35 HA 0.04 0.10 0.36 -0.75 4.63 4.37 1d8jA1 ASP 35 HB2 0.03 -0.04 0.07 -0.04 2.71 2.73 1d8jA1 ASP 35 HB3 0.03 0.06 0.00 -0.04 2.70 2.75 1d8jA1 GLU 36 H 0.05 0.02 -0.31 -0.55 8.60 7.81 1d8jA1 GLU 36 HA 0.04 0.03 0.31 -0.75 4.29 3.92 1d8jA1 GLU 36 HB2 0.06 0.04 0.05 -0.04 2.09 2.20 1d8jA1 GLU 36 HB3 0.09 0.10 -0.02 -0.04 1.99 2.13 1d8jA1 GLU 36 HG2 0.05 0.06 0.04 -0.04 2.34 2.46 1d8jA1 GLU 36 HG3 0.04 -0.10 0.04 -0.04 2.34 2.28 1d8jA1 ILE 37 H 0.09 0.33 -0.55 -0.55 8.25 7.57 1d8jA1 ILE 37 HA 0.14 0.07 0.42 -0.75 4.18 4.05 1d8jA1 ILE 37 HB 0.11 0.15 0.15 -0.04 1.89 2.26 1d8jA1 ILE 37 HG12 0.30 -0.01 -0.04 -0.04 1.49 1.70 1d8jA1 ILE 37 HG13 0.18 -0.01 -0.10 -0.04 1.21 1.24 1d8jA1 ILE 37 HG23 0.16 -0.02 -0.13 -0.04 0.93 0.89 1d8jA1 ILE 37 HD13 0.17 0.00 -0.07 -0.04 0.88 0.94 1d8jA1 LEU 38 H 0.03 0.47 -0.04 -0.55 8.37 8.29 1d8jA1 LEU 38 HA 0.02 0.00 0.22 -0.75 4.35 3.85 1d8jA1 LEU 38 HB2 0.02 0.07 0.11 -0.04 1.64 1.79 1d8jA1 LEU 38 HB3 0.04 -0.02 -0.46 -0.04 1.64 1.15 1d8jA1 LEU 38 HG 0.05 0.14 -0.02 -0.04 1.64 1.77 1d8jA1 LEU 38 HD13 0.05 0.02 0.03 -0.04 0.93 0.99 1d8jA1 LEU 38 HD23 0.10 0.00 -0.01 -0.04 0.89 0.93 1d8jA1 ASP 39 H -0.04 0.46 -0.19 -0.55 8.40 8.09 1d8jA1 ASP 39 HA -0.06 -0.07 0.30 -0.75 4.63 4.05 1d8jA1 ASP 39 HB2 -0.05 0.15 0.10 -0.04 2.71 2.87 1d8jA1 ASP 39 HB3 -0.05 0.03 -0.02 -0.04 2.70 2.61 1d8jA1 GLU 40 H -0.21 0.34 -0.12 -0.55 8.60 8.06 1d8jA1 GLU 40 HA -0.23 0.01 0.35 -0.75 4.29 3.67 1d8jA1 GLU 40 HB2 -1.09 0.12 0.10 -0.04 2.09 1.18 1d8jA1 GLU 40 HB3 -0.83 -0.01 0.05 -0.04 1.99 1.15 1d8jA1 GLU 40 HG2 -0.12 -0.10 0.04 -0.04 2.34 2.13 1d8jA1 GLU 40 HG3 -0.07 0.13 0.08 -0.04 2.34 2.44 1d8jA1 THR 41 H -0.38 0.42 -0.43 -0.55 8.28 7.34 1d8jA1 THR 41 HA -0.34 0.12 0.62 -0.75 4.39 4.04 1d8jA1 THR 41 HB -0.49 -0.09 0.00 -0.04 4.32 3.70 1d8jA1 THR 41 HG23 -0.18 -0.01 -0.12 -0.04 1.22 0.87 1d8jA1 GLN 42 H -0.28 0.50 -0.23 -0.55 8.47 7.91 1d8jA1 GLN 42 HA -0.11 -0.01 0.35 -0.75 4.36 3.83 1d8jA1 GLN 42 HB2 -0.14 0.24 0.00 -0.04 2.15 2.21 1d8jA1 GLN 42 HB3 -0.02 -0.12 0.26 -0.04 2.02 2.10 1d8jA1 GLN 42 HG2 -0.05 -0.03 -0.02 -0.04 2.40 2.25 1d8jA1 GLN 42 HG3 -0.06 -0.06 0.05 -0.04 2.39 2.28 1d8jA1 GLN 42 HE21 -0.12 -0.03 -0.25 -0.04 6.97 6.52 1d8jA1 GLN 42 HE22 -0.15 0.44 0.01 -0.04 7.69 7.94 1d8jA1 HIS 43 H -0.15 0.68 -0.11 -0.55 8.41 8.28 1d8jA1 HIS 43 HA 0.01 0.11 0.77 -0.75 4.63 4.76 1d8jA1 HIS 43 HB2 0.00 0.01 0.05 -0.04 3.26 3.28 1d8jA1 HIS 43 HB3 0.02 -0.11 0.10 -0.04 3.20 3.17 1d8jA1 HIS 43 HD2 0.02 -0.04 -0.10 -0.04 6.97 6.81 1d8jA1 HIS 43 HE1 0.01 -0.05 -0.01 -0.04 7.75 7.66 1d8jA1 LEU 44 H 0.03 0.19 -0.19 -0.55 8.37 7.85 1d8jA1 LEU 44 HA 0.04 0.12 0.47 -0.75 4.35 4.22 1d8jA1 LEU 44 HB2 0.00 0.03 0.04 -0.04 1.64 1.66 1d8jA1 LEU 44 HB3 0.01 0.05 -0.06 -0.04 1.64 1.61 1d8jA1 LEU 44 HG 0.00 -0.05 -0.08 -0.04 1.64 1.47 1d8jA1 LEU 44 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 1d8jA1 LEU 44 HD23 0.02 0.01 -0.02 -0.04 0.89 0.85 1d8jA1 ASP 45 H 0.04 0.09 -0.04 -0.55 8.40 7.93 1d8jA1 ASP 45 HA 0.03 0.09 0.34 -0.75 4.63 4.33 1d8jA1 ASP 45 HB2 0.03 0.00 0.01 -0.04 2.71 2.72 1d8jA1 ASP 45 HB3 0.02 0.05 -0.01 -0.04 2.70 2.72 1d8jA1 ILE 46 H 0.06 -0.05 -0.46 -0.55 8.25 7.26 1d8jA1 ILE 46 HA 0.04 -0.00 0.24 -0.75 4.18 3.70 1d8jA1 ILE 46 HB 0.09 0.23 -0.06 -0.04 1.89 2.11 1d8jA1 ILE 46 HG12 0.05 -0.04 0.10 -0.04 1.49 1.57 1d8jA1 ILE 46 HG13 0.02 -0.04 -0.01 -0.04 1.21 1.14 1d8jA1 ILE 46 HG23 0.05 0.12 -0.28 -0.04 0.93 0.78 1d8jA1 ILE 46 HD13 0.07 0.01 -0.10 -0.04 0.88 0.82 1d8jA1 GLY 47 H 0.05 0.17 0.12 -0.55 8.43 8.22 1d8jA1 GLY 47 HA2 0.03 0.15 0.44 -0.51 4.01 4.12 1d8jA1 GLY 47 HA3 0.04 0.07 0.56 -0.51 4.01 4.17 1d8jA1 LEU 48 H 0.03 0.25 0.17 -0.55 8.37 8.28 1d8jA1 LEU 48 HA 0.04 0.09 0.38 -0.75 4.35 4.11 1d8jA1 LEU 48 HB2 0.03 0.07 0.15 -0.04 1.64 1.85 1d8jA1 LEU 48 HB3 0.03 -0.01 0.13 -0.04 1.64 1.75 1d8jA1 LEU 48 HG 0.04 0.00 -0.17 -0.04 1.64 1.47 1d8jA1 LEU 48 HD13 0.03 0.00 0.05 -0.04 0.93 0.98 1d8jA1 LEU 48 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 1d8jA1 LYS 49 H 0.05 0.08 -0.22 -0.55 8.42 7.77 1d8jA1 LYS 49 HA 0.06 0.12 0.34 -0.75 4.32 4.10 1d8jA1 LYS 49 HB2 0.05 0.01 0.09 -0.04 1.87 1.97 1d8jA1 LYS 49 HB3 0.09 -0.02 0.02 -0.04 1.79 1.83 1d8jA1 LYS 49 HG2 0.04 0.03 0.03 -0.04 1.46 1.52 1d8jA1 LYS 49 HG3 0.05 0.04 -0.01 -0.04 1.46 1.50 1d8jA1 LYS 49 HD2 0.01 -0.03 -0.22 -0.04 1.69 1.41 1d8jA1 LYS 49 HD3 0.05 -0.01 0.01 -0.04 1.68 1.69 1d8jA1 LYS 49 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 1d8jA1 LYS 49 HE3 -0.06 0.02 -0.04 -0.04 2.99 2.86 1d8jA1 GLN 50 H 0.07 0.10 -0.18 -0.55 8.47 7.92 1d8jA1 GLN 50 HA 0.16 0.06 0.41 -0.75 4.36 4.25 1d8jA1 GLN 50 HB2 0.06 0.03 0.06 -0.04 2.15 2.26 1d8jA1 GLN 50 HB3 0.09 0.04 -0.01 -0.04 2.02 2.10 1d8jA1 GLN 50 HG2 -0.30 0.01 0.00 -0.04 2.40 2.07 1d8jA1 GLN 50 HG3 0.07 -0.01 -0.01 -0.04 2.39 2.40 1d8jA1 GLN 50 HE21 -0.12 0.04 0.06 -0.04 6.97 6.91 1d8jA1 GLN 50 HE22 -0.17 -0.01 0.07 -0.04 7.69 7.53 1d8jA1 LYS 51 H 0.08 0.60 -0.01 -0.55 8.42 8.54 1d8jA1 LYS 51 HA 0.06 0.02 0.35 -0.75 4.32 4.00 1d8jA1 LYS 51 HB2 0.06 -0.00 0.05 -0.04 1.87 1.94 1d8jA1 LYS 51 HB3 0.06 0.02 0.09 -0.04 1.79 1.92 1d8jA1 LYS 51 HG2 0.05 0.01 -0.07 -0.04 1.46 1.40 1d8jA1 LYS 51 HG3 0.05 -0.03 -0.04 -0.04 1.46 1.40 1d8jA1 LYS 51 HD2 0.05 -0.05 -0.03 -0.04 1.69 1.62 1d8jA1 LYS 51 HD3 0.05 0.01 -0.00 -0.04 1.68 1.70 1d8jA1 LYS 51 HE2 0.04 -0.05 -0.08 -0.04 2.99 2.86 1d8jA1 LYS 51 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.93 1d8jA1 GLN 52 H 0.09 0.61 -0.22 -0.55 8.47 8.40 1d8jA1 GLN 52 HA 0.05 0.02 0.43 -0.75 4.36 4.11 1d8jA1 GLN 52 HB2 0.06 0.00 0.13 -0.04 2.15 2.31 1d8jA1 GLN 52 HB3 0.10 0.09 0.15 -0.04 2.02 2.32 1d8jA1 GLN 52 HG2 0.06 -0.01 -0.02 -0.04 2.40 2.39 1d8jA1 GLN 52 HG3 0.07 -0.00 -0.18 -0.04 2.39 2.24 1d8jA1 GLN 52 HE21 0.03 0.00 0.00 -0.04 6.97 6.97 1d8jA1 GLN 52 HE22 0.04 -0.00 0.00 -0.04 7.69 7.69 1d8jA1 TRP 53 H 0.25 0.53 -0.06 -0.55 7.97 8.14 1d8jA1 TRP 53 HA -0.03 0.06 0.29 -0.75 4.62 4.18 1d8jA1 TRP 53 HB2 -0.06 0.03 0.11 -0.04 3.23 3.27 1d8jA1 TRP 53 HB3 -0.09 0.06 0.23 -0.04 3.23 3.39 1d8jA1 TRP 53 HD1 -0.04 0.07 -0.01 -0.04 7.22 7.20 1d8jA1 TRP 53 HE1 -0.03 0.06 -0.06 -0.04 10.20 10.12 1d8jA1 TRP 53 HE3 -0.17 0.05 0.00 -0.04 7.59 7.43 1d8jA1 TRP 53 HZ2 -0.02 0.06 -0.07 -0.04 7.44 7.37 1d8jA1 TRP 53 HZ3 -0.19 0.02 0.02 -0.04 7.13 6.94 1d8jA1 TRP 53 HH2 -0.08 0.05 -0.17 -0.04 7.19 6.94 1d8jA1 LEU 54 H 0.06 0.75 -0.18 -0.55 8.37 8.45 1d8jA1 LEU 54 HA -0.74 -0.13 0.47 -0.75 4.35 3.20 1d8jA1 LEU 54 HB2 -0.06 0.20 0.14 -0.04 1.64 1.87 1d8jA1 LEU 54 HB3 -0.22 -0.02 0.00 -0.04 1.64 1.36 1d8jA1 LEU 54 HG 0.14 0.08 -0.00 -0.04 1.64 1.82 1d8jA1 LEU 54 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.81 1d8jA1 LEU 54 HD23 -0.34 -0.02 -0.02 -0.04 0.89 0.47 1d8jA1 MET 55 H -0.07 0.43 -0.17 -0.55 8.47 8.11 1d8jA1 MET 55 HA -0.02 0.03 0.39 -0.75 4.52 4.17 1d8jA1 MET 55 HB2 0.02 0.12 0.22 -0.04 2.15 2.47 1d8jA1 MET 55 HB3 0.06 -0.02 0.01 -0.04 2.03 2.04 1d8jA1 MET 55 HG2 0.04 -0.01 0.09 -0.04 2.63 2.70 1d8jA1 MET 55 HG3 0.05 -0.04 0.02 -0.04 2.56 2.55 1d8jA1 MET 55 HE3 0.07 -0.03 0.02 -0.04 2.10 2.12 1d8jA1 THR 56 H -0.06 0.62 -0.08 -0.55 8.28 8.22 1d8jA1 THR 56 HA -0.03 0.19 0.68 -0.75 4.39 4.48 1d8jA1 THR 56 HB 0.01 -0.02 0.16 -0.04 4.32 4.43 1d8jA1 THR 56 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.10 1d8jA1 GLU 57 H -0.27 0.16 -0.51 -0.55 8.60 7.44 1d8jA1 GLU 57 HA -0.11 0.08 0.47 -0.75 4.29 3.98 1d8jA1 GLU 57 HB2 -0.03 0.02 -0.31 -0.04 2.09 1.73 1d8jA1 GLU 57 HB3 -0.77 -0.09 0.10 -0.04 1.99 1.18 1d8jA1 GLU 57 HG2 0.05 0.05 0.14 -0.04 2.34 2.55 1d8jA1 GLU 57 HG3 0.28 -0.05 0.02 -0.04 2.34 2.56 1d8jA1 ALA 58 H -1.05 0.53 0.19 -0.55 8.40 7.52 1d8jA1 ALA 58 HA -0.51 0.05 0.43 -0.75 4.34 3.55 1d8jA1 ALA 58 HB3 -1.34 -0.00 0.11 -0.04 1.41 0.14 1d8jA1 LEU 59 H -0.52 0.58 0.17 -0.55 8.37 8.05 1d8jA1 LEU 59 HA -0.34 0.07 0.38 -0.75 4.35 3.71 1d8jA1 LEU 59 HB2 -1.06 0.15 0.11 -0.04 1.64 0.80 1d8jA1 LEU 59 HB3 -1.24 -0.01 0.12 -0.04 1.64 0.47 1d8jA1 LEU 59 HG -0.51 -0.06 0.09 -0.04 1.64 1.13 1d8jA1 LEU 59 HD13 -0.52 -0.01 -0.05 -0.04 0.93 0.30 1d8jA1 LEU 59 HD23 -0.28 -0.01 -0.13 -0.04 0.89 0.43 1d8jA1 VAL 60 H -0.22 0.04 -1.04 -0.55 8.24 6.47 1d8jA1 VAL 60 HA -0.02 0.19 0.70 -0.75 4.13 4.25 1d8jA1 VAL 60 HB -0.02 -0.02 -0.06 -0.04 2.12 1.99 1d8jA1 VAL 60 HG13 0.02 0.00 -0.18 -0.04 0.97 0.77 1d8jA1 VAL 60 HG23 -0.11 -0.05 -0.30 -0.04 0.95 0.45 1d8jA1 ASN 61 H -0.13 0.32 0.14 -0.55 8.53 8.32 1d8jA1 ASN 61 HA -0.04 0.12 0.66 -0.75 4.76 4.75 1d8jA1 ASN 61 HB2 -0.07 0.08 0.18 -0.04 2.88 3.04 1d8jA1 ASN 61 HB3 -0.02 -0.07 0.07 -0.04 2.79 2.73 1d8jA1 ASN 61 HD21 -0.03 -0.02 0.06 -0.04 7.03 7.00 1d8jA1 ASN 61 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.69 1d8jA1 ASN 62 H -0.13 0.36 0.18 -0.55 8.53 8.39 1d8jA1 ASN 62 HA -0.06 0.02 0.45 -0.75 4.76 4.42 1d8jA1 ASN 62 HB2 -0.13 0.04 0.20 -0.04 2.88 2.94 1d8jA1 ASN 62 HB3 -0.13 -0.01 0.13 -0.04 2.79 2.74 1d8jA1 ASN 62 HD21 -0.06 -0.02 -0.01 -0.04 7.03 6.89 1d8jA1 ASN 62 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.63 1d8jA1 PRO 63 HA -0.06 0.17 0.33 -0.51 4.44 4.37 1d8jA1 PRO 63 HB2 -0.12 0.04 -0.03 -0.04 2.28 2.13 1d8jA1 PRO 63 HB3 -0.05 0.04 0.11 -0.04 2.02 2.08 1d8jA1 PRO 63 HG2 -0.07 -0.02 0.11 -0.04 2.03 2.01 1d8jA1 PRO 63 HG3 -0.04 0.04 0.12 -0.04 2.03 2.11 1d8jA1 PRO 63 HD2 -0.06 -0.03 0.25 -0.04 3.68 3.80 1d8jA1 PRO 63 HD3 -0.04 0.29 0.32 -0.04 3.65 4.18 1d8jA1 LYS 64 H -0.13 0.04 -0.16 -0.55 8.42 7.62 1d8jA1 LYS 64 HA -0.39 0.15 0.38 -0.75 4.32 3.70 1d8jA1 LYS 64 HB2 -0.12 -0.05 -0.01 -0.04 1.87 1.64 1d8jA1 LYS 64 HB3 -0.31 -0.01 0.05 -0.04 1.79 1.48 1d8jA1 LYS 64 HG2 -0.13 -0.05 0.03 -0.04 1.46 1.27 1d8jA1 LYS 64 HG3 -0.08 -0.03 0.00 -0.04 1.46 1.31 1d8jA1 LYS 64 HD2 -0.32 0.07 -0.07 -0.04 1.69 1.34 1d8jA1 LYS 64 HD3 -0.17 -0.02 -0.02 -0.04 1.68 1.43 1d8jA1 LYS 64 HE2 -0.19 -0.07 -0.00 -0.04 2.99 2.68 1d8jA1 LYS 64 HE3 -1.00 -0.08 0.11 -0.04 2.99 1.98 1d8jA1 ILE 65 H -0.13 0.16 -0.67 -0.55 8.25 7.06 1d8jA1 ILE 65 HA -0.07 0.22 0.75 -0.75 4.18 4.33 1d8jA1 ILE 65 HB -0.10 0.14 -0.01 -0.04 1.89 1.88 1d8jA1 ILE 65 HG12 -0.09 -0.14 -0.16 -0.04 1.49 1.05 1d8jA1 ILE 65 HG13 -0.15 -0.08 -0.10 -0.04 1.21 0.84 1d8jA1 ILE 65 HG23 -0.04 0.00 -0.14 -0.04 0.93 0.71 1d8jA1 ILE 65 HD13 -0.02 0.01 -0.20 -0.04 0.88 0.63 1d8jA1 GLU 66 H -0.03 0.65 0.12 -0.55 8.60 8.80 1d8jA1 GLU 66 HA -0.01 0.17 0.76 -0.75 4.29 4.47 1d8jA1 GLU 66 HB2 -0.07 0.05 -0.24 -0.04 2.09 1.78 1d8jA1 GLU 66 HB3 -0.00 -0.07 -0.17 -0.04 1.99 1.71 1d8jA1 GLU 66 HG2 0.02 0.01 -0.33 -0.04 2.34 2.00 1d8jA1 GLU 66 HG3 0.01 0.04 -0.05 -0.04 2.34 2.30 1d8jA1 VAL 67 H 0.03 0.22 0.10 -0.55 8.24 8.04 1d8jA1 VAL 67 HA 0.02 0.19 0.68 -0.75 4.13 4.27 1d8jA1 VAL 67 HB 0.02 -0.03 0.16 -0.04 2.12 2.23 1d8jA1 VAL 67 HG13 -0.06 0.02 -0.12 -0.04 0.97 0.77 1d8jA1 VAL 67 HG23 0.15 0.03 0.01 -0.04 0.95 1.10 1d8jA1 ILE 68 H -0.05 0.37 0.03 -0.55 8.25 8.05 1d8jA1 ILE 68 HA -0.01 0.24 0.85 -0.75 4.18 4.51 1d8jA1 ILE 68 HB -0.02 -0.14 0.11 -0.04 1.89 1.80 1d8jA1 ILE 68 HG12 0.01 0.06 -0.29 -0.04 1.49 1.24 1d8jA1 ILE 68 HG13 0.01 0.14 -0.37 -0.04 1.21 0.95 1d8jA1 ILE 68 HG23 0.00 0.02 -0.03 -0.04 0.93 0.88 1d8jA1 ILE 68 HD13 0.03 0.01 -0.06 -0.04 0.88 0.82 1d8jA1 ASP 69 H -0.04 0.16 0.04 -0.55 8.40 8.02 1d8jA1 ASP 69 HA -0.03 0.19 0.55 -0.75 4.63 4.57 1d8jA1 ASP 69 HB2 -0.02 0.05 0.11 -0.04 2.71 2.81 1d8jA1 ASP 69 HB3 -0.04 -0.04 0.17 -0.04 2.70 2.75 1d8jA1 GLY 70 H -0.08 0.61 -0.57 -0.55 8.43 7.85 1d8jA1 GLY 70 HA2 -0.12 0.07 0.30 -0.51 4.01 3.74 1d8jA1 GLY 70 HA3 -0.11 0.05 0.45 -0.51 4.01 3.89 1d8jA1 LYS 71 H -0.15 0.16 -1.21 -0.55 8.42 6.67 1d8jA1 LYS 71 HA -0.43 0.04 0.40 -0.75 4.32 3.57 1d8jA1 LYS 71 HB2 -0.12 -0.06 -0.22 -0.04 1.87 1.43 1d8jA1 LYS 71 HB3 -0.12 0.03 -0.49 -0.04 1.79 1.17 1d8jA1 LYS 71 HG2 -0.10 -0.12 -0.09 -0.04 1.46 1.10 1d8jA1 LYS 71 HG3 -0.11 0.23 -0.03 -0.04 1.46 1.51 1d8jA1 LYS 71 HD2 -0.06 0.02 -0.12 -0.04 1.69 1.49 1d8jA1 LYS 71 HD3 -0.06 -0.09 -0.17 -0.04 1.68 1.32 1d8jA1 LYS 71 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 1d8jA1 LYS 71 HE3 -0.04 -0.08 -0.00 -0.04 2.99 2.83 1d8jA1 TYR 72 H -0.11 0.53 0.20 -0.55 8.29 8.35 1d8jA1 TYR 72 HA -0.03 0.23 0.82 -0.75 4.56 4.83 1d8jA1 TYR 72 HB2 -0.01 -0.01 0.11 -0.04 3.06 3.12 1d8jA1 TYR 72 HB3 -0.02 0.06 -0.02 -0.04 2.98 2.96 1d8jA1 TYR 72 HD2 -0.03 0.01 -0.08 -0.04 7.15 7.01 1d8jA1 TYR 72 HE2 -0.04 -0.03 0.01 -0.04 6.85 6.75 1d8jA1 ALA 73 H 0.09 0.67 0.28 -0.55 8.40 8.90 1d8jA1 ALA 73 HA 0.06 0.16 0.85 -0.75 4.34 4.66 1d8jA1 ALA 73 HB3 0.05 0.02 -0.01 -0.04 1.41 1.43 1d8jA1 PHE 74 H 0.21 0.23 0.14 -0.55 8.34 8.37 1d8jA1 PHE 74 HA -0.11 0.26 0.86 -0.75 4.62 4.88 1d8jA1 PHE 74 HB2 -0.13 -0.08 -0.14 -0.04 3.15 2.76 1d8jA1 PHE 74 HB3 -0.21 0.04 0.03 -0.04 3.06 2.88 1d8jA1 PHE 74 HD2 -0.88 -0.04 -0.28 -0.04 7.28 6.05 1d8jA1 PHE 74 HE2 -0.23 -0.06 -0.15 -0.04 7.38 6.90 1d8jA1 PHE 74 HZ -0.13 -0.05 -0.06 -0.04 7.32 7.03 1d8jA1 LYS 75 H -1.07 0.45 0.23 -0.55 8.42 7.47 1d8jA1 LYS 75 HA -0.23 0.09 0.70 -0.75 4.32 4.13 1d8jA1 LYS 75 HB2 -0.28 0.03 -0.18 -0.04 1.87 1.40 1d8jA1 LYS 75 HB3 -0.53 -0.05 0.14 -0.04 1.79 1.31 1d8jA1 LYS 75 HG2 -0.41 0.09 -0.36 -0.04 1.46 0.74 1d8jA1 LYS 75 HG3 -0.15 -0.10 -0.09 -0.04 1.46 1.07 1d8jA1 LYS 75 HD2 -0.38 0.10 -0.11 -0.04 1.69 1.26 1d8jA1 LYS 75 HD3 -0.75 -0.02 -0.13 -0.04 1.68 0.74 1d8jA1 LYS 75 HE2 0.10 -0.12 -0.08 -0.04 2.99 2.84 1d8jA1 LYS 75 HE3 -0.09 -0.03 -0.18 -0.04 2.99 2.65 1d8jA1 PRO 76 HA 0.06 0.08 0.52 -0.51 4.44 4.60 1d8jA1 PRO 76 HB2 0.16 0.01 -0.05 -0.04 2.28 2.37 1d8jA1 PRO 76 HB3 0.44 0.05 0.01 -0.04 2.02 2.48 1d8jA1 PRO 76 HG2 0.14 -0.06 0.13 -0.04 2.03 2.19 1d8jA1 PRO 76 HG3 0.41 0.10 0.06 -0.04 2.03 2.56 1d8jA1 PRO 76 HD2 0.00 0.04 0.25 -0.04 3.68 3.93 1d8jA1 PRO 76 HD3 0.06 0.45 0.20 -0.04 3.65 4.32 1d8jA1 LYS 77 H 0.01 0.11 0.06 -0.55 8.42 8.05 1d8jA1 LYS 77 HA 0.06 0.03 0.33 -0.75 4.32 3.99 1d8jA1 LYS 77 HB2 0.10 0.01 0.12 -0.04 1.87 2.05 1d8jA1 LYS 77 HB3 0.20 0.06 -0.03 -0.04 1.79 1.98 1d8jA1 LYS 77 HG2 0.26 0.03 -0.03 -0.04 1.46 1.67 1d8jA1 LYS 77 HG3 0.11 -0.03 0.10 -0.04 1.46 1.60 1d8jA1 LYS 77 HD2 0.07 -0.01 0.01 -0.04 1.69 1.71 1d8jA1 LYS 77 HD3 0.08 0.00 0.02 -0.04 1.68 1.74 1d8jA1 LYS 77 HE2 0.13 0.02 -0.02 -0.04 2.99 3.08 1d8jA1 LYS 77 HE3 0.12 0.01 -0.05 -0.04 2.99 3.04 1d8jA1 TYR 78 H 0.15 0.09 0.14 -0.55 8.29 8.11 1d8jA1 TYR 78 HA -0.01 -0.02 0.29 -0.75 4.56 4.07 1d8jA1 TYR 78 HB2 -0.02 -0.01 0.12 -0.04 3.06 3.12 1d8jA1 TYR 78 HB3 -0.01 -0.06 0.03 -0.04 2.98 2.90 1d8jA1 TYR 78 HD2 -0.03 -0.11 -0.19 -0.04 7.15 6.77 1d8jA1 TYR 78 HE2 -0.04 -0.03 -0.06 -0.04 6.85 6.68 1d8jA1 ASN 79 H -0.06 0.07 -0.26 -0.55 8.53 7.74 1d8jA1 ASN 79 HA -0.11 -0.00 0.47 -0.75 4.76 4.36 1d8jA1 ASN 79 HB2 -0.47 0.17 -0.31 -0.04 2.88 2.23 1d8jA1 ASN 79 HB3 -0.27 0.14 -0.09 -0.04 2.79 2.53 1d8jA1 ASN 79 HD21 -0.25 0.11 0.06 -0.04 7.03 6.90 1d8jA1 ASN 79 HD22 -0.15 -0.12 0.00 -0.04 7.74 7.44 1d8jA1 VAL 80 H -0.06 0.74 0.22 -0.55 8.24 8.59 1d8jA1 VAL 80 HA 0.01 0.11 0.88 -0.75 4.13 4.37 1d8jA1 VAL 80 HB 0.08 0.08 0.11 -0.04 2.12 2.35 1d8jA1 VAL 80 HG13 0.07 -0.03 -0.02 -0.04 0.97 0.95 1d8jA1 VAL 80 HG23 0.07 0.02 -0.12 -0.04 0.95 0.87 1d8jA1 ARG 81 H 0.03 0.13 0.04 -0.55 8.46 8.11 1d8jA1 ARG 81 HA 0.04 0.22 0.65 -0.75 4.34 4.49 1d8jA1 ARG 81 HB2 0.02 0.01 0.03 -0.04 1.90 1.92 1d8jA1 ARG 81 HB3 0.02 0.01 0.04 -0.04 1.80 1.83 1d8jA1 ARG 81 HG2 0.03 0.06 -0.15 -0.04 1.67 1.56 1d8jA1 ARG 81 HG3 0.02 -0.02 -0.45 -0.04 1.67 1.18 1d8jA1 ARG 81 HD2 0.02 0.00 -0.06 -0.04 3.22 3.14 1d8jA1 ARG 81 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15