============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 42 0.840 39.992 251.236 -59.079 -99.200 -91.000 PHE 59 1.000 53.556 244.720 -73.619 -99.200 -91.000 HIS 65 0.900 42.129 248.612 -75.980 -99.200 -91.000 TYR 70 0.840 49.116 237.338 -77.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i8iZ1 SER 2 HA 0.00 0.00 0.11 -0.75 4.49 3.85 3i8iZ1 SER 2 HB2 0.00 0.00 0.14 -0.04 3.95 4.06 3i8iZ1 SER 2 HB3 0.00 0.01 0.06 -0.04 3.93 3.96 3i8iZ1 LYS 3 H 0.03 0.20 0.03 -0.55 8.42 8.12 3i8iZ1 LYS 3 HA 0.05 0.08 0.54 -0.75 4.32 4.24 3i8iZ1 LYS 3 HB2 0.13 0.02 0.14 -0.04 1.87 2.12 3i8iZ1 LYS 3 HB3 0.11 -0.01 0.27 -0.04 1.79 2.11 3i8iZ1 LYS 3 HG2 0.18 -0.04 0.08 -0.04 1.46 1.63 3i8iZ1 LYS 3 HG3 0.10 0.01 0.03 -0.04 1.46 1.55 3i8iZ1 LYS 3 HD2 0.14 0.02 0.02 -0.04 1.69 1.83 3i8iZ1 LYS 3 HD3 0.59 -0.02 0.06 -0.04 1.68 2.26 3i8iZ1 LYS 3 HE2 0.10 0.01 0.03 -0.04 2.99 3.09 3i8iZ1 LYS 3 HE3 0.04 0.00 -0.00 -0.04 2.99 2.99 3i8iZ1 VAL 4 H 0.02 0.68 -0.30 -0.55 8.24 8.08 3i8iZ1 VAL 4 HA -0.00 0.26 0.97 -0.75 4.13 4.60 3i8iZ1 VAL 4 HB -0.02 -0.02 -0.14 -0.04 2.12 1.89 3i8iZ1 VAL 4 HG13 0.00 -0.05 -0.16 -0.04 0.97 0.72 3i8iZ1 VAL 4 HG23 -0.01 0.04 -0.44 -0.04 0.95 0.50 3i8iZ1 CYS 5 H -0.01 0.51 0.07 -0.55 8.50 8.52 3i8iZ1 CYS 5 HA 0.02 0.18 0.44 -0.75 4.58 4.47 3i8iZ1 CYS 5 HB2 -0.02 0.03 0.10 -0.04 2.97 3.04 3i8iZ1 CYS 5 HB3 -0.07 -0.04 0.17 -0.04 2.97 2.99 3i8iZ1 GLU 6 H 0.06 0.59 0.40 -0.55 8.60 9.11 3i8iZ1 GLU 6 HA 0.03 0.15 0.37 -0.75 4.29 4.10 3i8iZ1 GLU 6 HB2 0.18 -0.08 0.07 -0.04 2.09 2.21 3i8iZ1 GLU 6 HB3 0.08 0.01 0.11 -0.04 1.99 2.15 3i8iZ1 GLU 6 HG2 0.03 0.09 0.14 -0.04 2.34 2.55 3i8iZ1 GLU 6 HG3 0.06 0.27 0.34 -0.04 2.34 2.97 3i8iZ1 ILE 7 H 0.05 -0.12 -0.24 -0.55 8.25 7.40 3i8iZ1 ILE 7 HA 0.06 0.26 0.74 -0.75 4.18 4.49 3i8iZ1 ILE 7 HB 0.07 -0.17 0.10 -0.04 1.89 1.86 3i8iZ1 ILE 7 HG12 0.06 0.11 -0.11 -0.04 1.49 1.50 3i8iZ1 ILE 7 HG13 0.11 -0.10 -0.17 -0.04 1.21 1.00 3i8iZ1 ILE 7 HG23 0.16 0.03 -0.13 -0.04 0.93 0.94 3i8iZ1 ILE 7 HD13 -0.13 0.02 -0.21 -0.04 0.88 0.53 3i8iZ1 SER 8 H -0.11 -0.07 0.06 -0.55 8.46 7.80 3i8iZ1 SER 8 HA -0.13 0.19 0.42 -0.75 4.49 4.22 3i8iZ1 SER 8 HB2 -0.76 0.10 0.11 -0.04 3.95 3.36 3i8iZ1 SER 8 HB3 -1.38 -0.02 0.12 -0.04 3.93 2.60 3i8iZ1 GLY 9 H -0.06 0.16 -0.40 -0.55 8.43 7.59 3i8iZ1 GLY 9 HA2 -0.02 0.19 0.22 -0.51 4.01 3.89 3i8iZ1 GLY 9 HA3 -0.03 0.13 0.48 -0.51 4.01 4.08 3i8iZ1 LYS 10 H -0.11 -0.14 -0.46 -0.55 8.42 7.15 3i8iZ1 LYS 10 HA -0.05 0.10 0.33 -0.75 4.32 3.95 3i8iZ1 LYS 10 HB2 -0.07 -0.21 0.06 -0.04 1.87 1.61 3i8iZ1 LYS 10 HB3 -0.04 0.09 -0.04 -0.04 1.79 1.76 3i8iZ1 LYS 10 HG2 -0.07 0.11 0.01 -0.04 1.46 1.47 3i8iZ1 LYS 10 HG3 -0.17 -0.05 -0.01 -0.04 1.46 1.19 3i8iZ1 LYS 10 HD2 -0.06 -0.17 0.00 -0.04 1.69 1.42 3i8iZ1 LYS 10 HD3 -0.03 0.07 -0.02 -0.04 1.68 1.66 3i8iZ1 LYS 10 HE2 -0.01 0.08 -0.01 -0.04 2.99 3.01 3i8iZ1 LYS 10 HE3 -0.14 0.00 -0.01 -0.04 2.99 2.79 3i8iZ1 ARG 11 H -0.04 0.20 0.21 -0.55 8.46 8.28 3i8iZ1 ARG 11 HA -0.04 0.22 0.92 -0.75 4.34 4.69 3i8iZ1 ARG 11 HB2 -0.05 0.04 0.04 -0.04 1.90 1.89 3i8iZ1 ARG 11 HB3 -0.03 0.03 -0.09 -0.04 1.80 1.67 3i8iZ1 ARG 11 HG2 -0.04 -0.10 0.08 -0.04 1.67 1.57 3i8iZ1 ARG 11 HG3 -0.05 0.10 -0.06 -0.04 1.67 1.62 3i8iZ1 ARG 11 HD2 -0.03 0.06 -0.02 -0.04 3.22 3.19 3i8iZ1 ARG 11 HD3 -0.03 -0.05 -0.01 -0.04 3.22 3.09 3i8iZ1 PRO 12 HA -0.19 0.21 0.65 -0.51 4.44 4.61 3i8iZ1 PRO 12 HB2 -0.63 -0.00 0.02 -0.04 2.28 1.62 3i8iZ1 PRO 12 HB3 -0.80 -0.05 0.18 -0.04 2.02 1.31 3i8iZ1 PRO 12 HG2 -0.19 0.01 0.06 -0.04 2.03 1.87 3i8iZ1 PRO 12 HG3 -0.25 -0.01 0.10 -0.04 2.03 1.83 3i8iZ1 PRO 12 HD2 -0.08 0.03 0.13 -0.04 3.68 3.72 3i8iZ1 PRO 12 HD3 -0.08 0.43 0.29 -0.04 3.65 4.25 3i8iZ1 ILE 13 H -0.13 0.52 0.45 -0.55 8.25 8.54 3i8iZ1 ILE 13 HA -0.07 0.18 0.91 -0.75 4.18 4.45 3i8iZ1 ILE 13 HB -0.04 -0.02 0.17 -0.04 1.89 1.96 3i8iZ1 ILE 13 HG12 -0.04 0.07 0.11 -0.04 1.49 1.59 3i8iZ1 ILE 13 HG13 -0.03 -0.07 -0.39 -0.04 1.21 0.68 3i8iZ1 ILE 13 HG23 -0.04 0.03 0.00 -0.04 0.93 0.88 3i8iZ1 ILE 13 HD13 -0.01 0.00 -0.05 -0.04 0.88 0.78 3i8iZ1 VAL 14 H -0.04 0.18 0.20 -0.55 8.24 8.04 3i8iZ1 VAL 14 HA -0.03 0.21 0.97 -0.75 4.13 4.52 3i8iZ1 VAL 14 HB -0.02 -0.01 0.10 -0.04 2.12 2.15 3i8iZ1 VAL 14 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 3i8iZ1 VAL 14 HG23 -0.04 0.00 -0.12 -0.04 0.95 0.75 3i8iZ1 ALA 15 H -0.00 0.92 0.44 -0.55 8.40 9.22 3i8iZ1 ALA 15 HA -0.00 0.11 0.87 -0.75 4.34 4.56 3i8iZ1 ALA 15 HB3 0.01 0.02 -0.09 -0.04 1.41 1.30 3i8iZ1 ASN 16 H 0.00 0.13 0.14 -0.55 8.53 8.26 3i8iZ1 ASN 16 HA 0.01 0.21 0.69 -0.75 4.76 4.91 3i8iZ1 ASN 16 HB2 0.00 -0.03 0.09 -0.04 2.88 2.91 3i8iZ1 ASN 16 HB3 0.00 0.01 -0.14 -0.04 2.79 2.63 3i8iZ1 ASN 16 HD21 0.00 0.01 -0.08 -0.04 7.03 6.92 3i8iZ1 ASN 16 HD22 0.00 0.00 -0.04 -0.04 7.74 7.66 3i8iZ1 SER 17 H 0.01 0.97 0.40 -0.55 8.46 9.29 3i8iZ1 SER 17 HA 0.01 0.09 0.71 -0.75 4.49 4.54 3i8iZ1 SER 17 HB2 0.01 0.04 0.01 -0.04 3.95 3.97 3i8iZ1 SER 17 HB3 0.01 -0.00 0.18 -0.04 3.93 4.07 3i8iZ1 ILE 18 H 0.01 0.20 0.12 -0.55 8.25 8.02 3i8iZ1 ILE 18 HA 0.00 0.33 1.30 -0.75 4.18 5.06 3i8iZ1 ILE 18 HB 0.00 -0.02 0.08 -0.04 1.89 1.92 3i8iZ1 ILE 18 HG12 0.00 0.01 -0.28 -0.04 1.49 1.18 3i8iZ1 ILE 18 HG13 0.00 0.06 -0.32 -0.04 1.21 0.92 3i8iZ1 ILE 18 HG23 0.00 -0.01 -0.20 -0.04 0.93 0.69 3i8iZ1 ILE 18 HD13 0.00 -0.00 -0.07 -0.04 0.88 0.77 3i8iZ1 GLN 19 H 0.00 1.02 0.41 -0.55 8.47 9.36 3i8iZ1 GLN 19 HA 0.00 0.16 0.93 -0.75 4.36 4.70 3i8iZ1 GLN 19 HB2 0.00 -0.13 0.26 -0.04 2.15 2.25 3i8iZ1 GLN 19 HB3 0.00 0.04 0.01 -0.04 2.02 2.03 3i8iZ1 GLN 19 HG2 0.00 0.04 -0.13 -0.04 2.40 2.28 3i8iZ1 GLN 19 HG3 0.00 0.01 -0.05 -0.04 2.39 2.31 3i8iZ1 GLN 19 HE21 0.01 0.02 -0.14 -0.04 6.97 6.81 3i8iZ1 GLN 19 HE22 0.01 -0.05 -0.40 -0.04 7.69 7.20 3i8iZ1 ARG 20 H 0.00 0.23 0.26 -0.55 8.46 8.40 3i8iZ1 ARG 20 HA 0.00 0.31 1.11 -0.75 4.34 5.01 3i8iZ1 ARG 20 HB2 0.00 0.01 0.04 -0.04 1.90 1.91 3i8iZ1 ARG 20 HB3 0.00 0.00 0.04 -0.04 1.80 1.80 3i8iZ1 ARG 20 HG2 0.00 -0.01 -0.25 -0.04 1.67 1.38 3i8iZ1 ARG 20 HG3 0.00 -0.07 -0.44 -0.04 1.67 1.12 3i8iZ1 ARG 20 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 3i8iZ1 ARG 20 HD3 0.00 -0.03 -0.08 -0.04 3.22 3.07 3i8iZ1 ARG 21 H 0.00 0.32 0.41 -0.55 8.46 8.63 3i8iZ1 ARG 21 HA 0.00 0.17 0.77 -0.75 4.34 4.53 3i8iZ1 ARG 21 HB2 0.00 0.01 0.04 -0.04 1.90 1.91 3i8iZ1 ARG 21 HB3 0.00 -0.08 0.16 -0.04 1.80 1.84 3i8iZ1 ARG 21 HG2 0.00 0.23 -0.15 -0.04 1.67 1.71 3i8iZ1 ARG 21 HG3 0.00 -0.03 -0.21 -0.04 1.67 1.39 3i8iZ1 ARG 21 HD2 0.00 -0.02 0.04 -0.04 3.22 3.21 3i8iZ1 ARG 21 HD3 0.00 0.01 -0.03 -0.04 3.22 3.17 3i8iZ1 GLY 22 H 0.00 0.10 0.14 -0.55 8.43 8.12 3i8iZ1 GLY 22 HA2 0.00 -0.00 0.38 -0.51 4.01 3.87 3i8iZ1 GLY 22 HA3 0.00 0.31 0.62 -0.51 4.01 4.43 3i8iZ1 LYS 23 H 0.00 0.11 0.13 -0.55 8.42 8.11 3i8iZ1 LYS 23 HA 0.00 0.14 0.70 -0.75 4.32 4.41 3i8iZ1 LYS 23 HB2 0.00 0.03 0.04 -0.04 1.87 1.91 3i8iZ1 LYS 23 HB3 0.00 -0.14 0.13 -0.04 1.79 1.74 3i8iZ1 LYS 23 HG2 0.00 -0.04 -0.22 -0.04 1.46 1.16 3i8iZ1 LYS 23 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 3i8iZ1 LYS 23 HD2 0.00 0.25 -0.01 -0.04 1.69 1.89 3i8iZ1 LYS 23 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 3i8iZ1 LYS 23 HE2 0.00 -0.07 -0.10 -0.04 2.99 2.78 3i8iZ1 LYS 23 HE3 0.00 -0.07 -0.52 -0.04 2.99 2.36 3i8iZ1 ALA 24 H 0.00 0.17 0.08 -0.55 8.40 8.10 3i8iZ1 ALA 24 HA 0.00 0.06 0.32 -0.75 4.34 3.96 3i8iZ1 ALA 24 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 3i8iZ1 LYS 25 H 0.00 0.13 0.15 -0.55 8.42 8.15 3i8iZ1 LYS 25 HA 0.00 0.46 0.17 -0.75 4.32 4.20 3i8iZ1 LYS 25 HB2 0.00 0.00 0.08 -0.04 1.87 1.92 3i8iZ1 LYS 25 HB3 0.00 -0.07 0.06 -0.04 1.79 1.74 3i8iZ1 LYS 25 HG2 0.00 -0.05 -0.08 -0.04 1.46 1.29 3i8iZ1 LYS 25 HG3 0.00 0.20 0.03 -0.04 1.46 1.65 3i8iZ1 LYS 25 HD2 0.00 -0.07 0.00 -0.04 1.69 1.59 3i8iZ1 LYS 25 HD3 0.00 -0.01 0.01 -0.04 1.68 1.65 3i8iZ1 LYS 25 HE2 0.00 0.26 0.11 -0.04 2.99 3.32 3i8iZ1 LYS 25 HE3 0.00 -0.11 0.09 -0.04 2.99 2.93 3i8iZ1 ARG 26 H 0.00 -0.03 -0.35 -0.55 8.46 7.53 3i8iZ1 ARG 26 HA 0.00 0.22 0.55 -0.75 4.34 4.35 3i8iZ1 ARG 26 HB2 0.00 0.06 0.10 -0.04 1.90 2.02 3i8iZ1 ARG 26 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 3i8iZ1 ARG 26 HG2 0.00 -0.05 -0.01 -0.04 1.67 1.58 3i8iZ1 ARG 26 HG3 0.00 -0.02 -0.18 -0.04 1.67 1.42 3i8iZ1 ARG 26 HD2 0.00 0.03 -0.10 -0.04 3.22 3.11 3i8iZ1 ARG 26 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 3i8iZ1 GLU 27 H 0.00 0.37 -0.52 -0.55 8.60 7.90 3i8iZ1 GLU 27 HA 0.00 0.23 0.80 -0.75 4.29 4.56 3i8iZ1 GLU 27 HB2 0.00 -0.06 0.06 -0.04 2.09 2.05 3i8iZ1 GLU 27 HB3 0.00 0.04 0.17 -0.04 1.99 2.16 3i8iZ1 GLU 27 HG2 0.00 0.10 -0.08 -0.04 2.34 2.32 3i8iZ1 GLU 27 HG3 0.00 -0.15 -0.23 -0.04 2.34 1.91 3i8iZ1 GLY 28 H 0.00 0.26 -0.45 -0.55 8.43 7.70 3i8iZ1 GLY 28 HA2 0.00 0.05 0.26 -0.51 4.01 3.81 3i8iZ1 GLY 28 HA3 0.00 0.09 0.54 -0.51 4.01 4.13 3i8iZ1 GLY 29 H 0.00 0.14 -0.47 -0.55 8.43 7.55 3i8iZ1 GLY 29 HA2 0.00 0.03 0.37 -0.51 4.01 3.90 3i8iZ1 GLY 29 HA3 0.00 -0.01 0.10 -0.51 4.01 3.59 3i8iZ1 VAL 30 H 0.00 0.06 0.19 -0.55 8.24 7.94 3i8iZ1 VAL 30 HA 0.00 0.11 0.48 -0.75 4.13 3.97 3i8iZ1 VAL 30 HB 0.00 0.01 0.08 -0.04 2.12 2.17 3i8iZ1 VAL 30 HG13 0.00 -0.00 0.09 -0.04 0.97 1.01 3i8iZ1 VAL 30 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 3i8iZ1 GLY 31 H 0.00 0.03 -0.13 -0.55 8.43 7.79 3i8iZ1 GLY 31 HA2 0.00 -0.15 0.19 -0.51 4.01 3.54 3i8iZ1 GLY 31 HA3 0.00 0.22 0.76 -0.51 4.01 4.48 3i8iZ1 LYS 32 H 0.00 0.03 0.10 -0.55 8.42 7.99 3i8iZ1 LYS 32 HA 0.00 0.41 0.70 -0.75 4.32 4.68 3i8iZ1 LYS 32 HB2 0.00 -0.03 -0.04 -0.04 1.87 1.76 3i8iZ1 LYS 32 HB3 0.00 0.04 0.02 -0.04 1.79 1.81 3i8iZ1 LYS 32 HG2 0.00 -0.17 0.01 -0.04 1.46 1.27 3i8iZ1 LYS 32 HG3 0.00 0.02 -0.05 -0.04 1.46 1.39 3i8iZ1 LYS 32 HD2 0.00 0.07 -0.78 -0.04 1.69 0.94 3i8iZ1 LYS 32 HD3 0.00 -0.19 -0.32 -0.04 1.68 1.12 3i8iZ1 LYS 32 HE2 0.00 0.11 -0.21 -0.04 2.99 2.85 3i8iZ1 LYS 32 HE3 0.00 0.09 -0.21 -0.04 2.99 2.83 3i8iZ1 LYS 33 H 0.00 0.33 0.29 -0.55 8.42 8.49 3i8iZ1 LYS 33 HA 0.00 0.18 0.83 -0.75 4.32 4.57 3i8iZ1 LYS 33 HB2 0.00 -0.06 -0.03 -0.04 1.87 1.73 3i8iZ1 LYS 33 HB3 0.00 0.06 -0.03 -0.04 1.79 1.78 3i8iZ1 LYS 33 HG2 0.00 0.01 -0.25 -0.04 1.46 1.18 3i8iZ1 LYS 33 HG3 0.00 -0.01 -0.12 -0.04 1.46 1.29 3i8iZ1 LYS 33 HD2 0.00 0.01 -0.09 -0.04 1.69 1.57 3i8iZ1 LYS 33 HD3 0.00 0.10 -0.70 -0.04 1.68 1.04 3i8iZ1 LYS 33 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.84 3i8iZ1 LYS 33 HE3 0.00 0.02 -0.15 -0.04 2.99 2.83 3i8iZ1 THR 34 H 0.00 0.17 0.08 -0.55 8.28 7.99 3i8iZ1 THR 34 HA 0.00 0.20 0.81 -0.75 4.39 4.65 3i8iZ1 THR 34 HB 0.00 -0.01 0.13 -0.04 4.32 4.40 3i8iZ1 THR 34 HG23 0.00 0.01 -0.28 -0.04 1.22 0.92 3i8iZ1 THR 35 H 0.00 0.60 0.37 -0.55 8.28 8.71 3i8iZ1 THR 35 HA 0.00 0.09 0.59 -0.75 4.39 4.31 3i8iZ1 THR 35 HB 0.00 -0.02 0.01 -0.04 4.32 4.27 3i8iZ1 THR 35 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.10 3i8iZ1 GLY 36 H 0.00 0.30 0.17 -0.55 8.43 8.36 3i8iZ1 GLY 36 HA2 0.00 0.14 0.58 -0.51 4.01 4.22 3i8iZ1 GLY 36 HA3 0.00 0.04 0.29 -0.51 4.01 3.83 3i8iZ1 ILE 37 H 0.00 0.27 0.16 -0.55 8.25 8.14 3i8iZ1 ILE 37 HA 0.00 0.36 1.08 -0.75 4.18 4.87 3i8iZ1 ILE 37 HB 0.00 -0.01 0.10 -0.04 1.89 1.94 3i8iZ1 ILE 37 HG12 0.00 0.03 -0.06 -0.04 1.49 1.42 3i8iZ1 ILE 37 HG13 0.00 -0.07 -0.35 -0.04 1.21 0.75 3i8iZ1 ILE 37 HG23 0.00 -0.01 -0.19 -0.04 0.93 0.69 3i8iZ1 ILE 37 HD13 0.00 0.00 -0.07 -0.04 0.88 0.77 3i8iZ1 SER 38 H 0.01 0.54 0.35 -0.55 8.46 8.81 3i8iZ1 SER 38 HA 0.01 0.12 0.69 -0.75 4.49 4.55 3i8iZ1 SER 38 HB2 0.01 -0.01 0.18 -0.04 3.95 4.08 3i8iZ1 SER 38 HB3 0.01 -0.01 -0.23 -0.04 3.93 3.66 3i8iZ1 LYS 39 H 0.01 0.11 0.17 -0.55 8.42 8.15 3i8iZ1 LYS 39 HA 0.01 0.23 0.66 -0.75 4.32 4.46 3i8iZ1 LYS 39 HB2 0.01 -0.01 0.11 -0.04 1.87 1.93 3i8iZ1 LYS 39 HB3 0.01 0.01 0.02 -0.04 1.79 1.78 3i8iZ1 LYS 39 HG2 0.00 0.02 -0.09 -0.04 1.46 1.35 3i8iZ1 LYS 39 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 3i8iZ1 LYS 39 HD2 0.00 0.01 -0.01 -0.04 1.69 1.64 3i8iZ1 LYS 39 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.60 3i8iZ1 LYS 39 HE2 -0.00 -0.01 -0.08 -0.04 2.99 2.87 3i8iZ1 LYS 39 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 3i8iZ1 ARG 40 H 0.01 0.40 0.36 -0.55 8.46 8.69 3i8iZ1 ARG 40 HA 0.04 0.02 0.57 -0.75 4.34 4.21 3i8iZ1 ARG 40 HB2 0.05 0.07 0.03 -0.04 1.90 2.01 3i8iZ1 ARG 40 HB3 0.03 0.07 -0.04 -0.04 1.80 1.81 3i8iZ1 ARG 40 HG2 0.02 -0.01 -0.24 -0.04 1.67 1.40 3i8iZ1 ARG 40 HG3 0.02 0.06 0.06 -0.04 1.67 1.77 3i8iZ1 ARG 40 HD2 0.02 -0.04 -0.12 -0.04 3.22 3.04 3i8iZ1 ARG 40 HD3 0.02 -0.03 -0.27 -0.04 3.22 2.90 3i8iZ1 ARG 41 H 0.10 0.10 0.18 -0.55 8.46 8.29 3i8iZ1 ARG 41 HA -0.04 0.27 0.90 -0.75 4.34 4.72 3i8iZ1 ARG 41 HB2 -0.09 -0.05 -0.09 -0.04 1.90 1.63 3i8iZ1 ARG 41 HB3 -0.30 0.09 0.03 -0.04 1.80 1.57 3i8iZ1 ARG 41 HG2 0.10 -0.09 0.10 -0.04 1.67 1.74 3i8iZ1 ARG 41 HG3 0.11 0.02 0.01 -0.04 1.67 1.76 3i8iZ1 ARG 41 HD2 -0.03 -0.04 -0.12 -0.04 3.22 2.98 3i8iZ1 ARG 41 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 3i8iZ1 GLN 42 H -0.07 0.72 0.35 -0.55 8.47 8.92 3i8iZ1 GLN 42 HA 0.12 0.12 0.77 -0.75 4.36 4.61 3i8iZ1 GLN 42 HB2 -0.00 -0.06 0.10 -0.04 2.15 2.14 3i8iZ1 GLN 42 HB3 0.03 0.03 0.01 -0.04 2.02 2.05 3i8iZ1 GLN 42 HG2 0.04 0.05 -0.06 -0.04 2.40 2.38 3i8iZ1 GLN 42 HG3 0.02 0.01 -0.26 -0.04 2.39 2.12 3i8iZ1 GLN 42 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 3i8iZ1 GLN 42 HE22 0.02 0.02 -0.05 -0.04 7.69 7.64 3i8iZ1 TYR 43 H 0.34 0.15 0.08 -0.55 8.29 8.31 3i8iZ1 TYR 43 HA -0.00 0.14 0.88 -0.75 4.56 4.83 3i8iZ1 TYR 43 HB2 0.00 -0.03 0.09 -0.04 3.06 3.09 3i8iZ1 TYR 43 HB3 0.00 0.12 0.12 -0.04 2.98 3.18 3i8iZ1 TYR 43 HD2 0.00 0.00 -0.08 -0.04 7.15 7.03 3i8iZ1 TYR 43 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 3i8iZ1 PRO 44 HA 0.04 0.09 0.47 -0.51 4.44 4.53 3i8iZ1 PRO 44 HB2 0.02 -0.13 -0.10 -0.04 2.28 2.03 3i8iZ1 PRO 44 HB3 0.00 0.03 -0.08 -0.04 2.02 1.93 3i8iZ1 PRO 44 HG2 0.06 -0.05 -0.07 -0.04 2.03 1.93 3i8iZ1 PRO 44 HG3 0.01 0.20 -0.07 -0.04 2.03 2.13 3i8iZ1 PRO 44 HD2 0.05 0.15 0.25 -0.04 3.68 4.09 3i8iZ1 PRO 44 HD3 -0.02 0.13 -0.21 -0.04 3.65 3.50 3i8iZ1 ASN 45 H 0.04 0.06 0.06 -0.55 8.53 8.14 3i8iZ1 ASN 45 HA 0.04 0.26 0.63 -0.75 4.76 4.94 3i8iZ1 ASN 45 HB2 0.04 0.05 0.12 -0.04 2.88 3.05 3i8iZ1 ASN 45 HB3 0.04 -0.24 0.26 -0.04 2.79 2.81 3i8iZ1 ASN 45 HD21 0.02 0.04 0.02 -0.04 7.03 7.07 3i8iZ1 ASN 45 HD22 0.03 -0.03 0.03 -0.04 7.74 7.73 3i8iZ1 LEU 46 H 0.06 0.50 -0.47 -0.55 8.37 7.91 3i8iZ1 LEU 46 HA 0.04 0.02 0.10 -0.75 4.35 3.76 3i8iZ1 LEU 46 HB2 0.06 0.09 -0.04 -0.04 1.64 1.70 3i8iZ1 LEU 46 HB3 0.04 0.02 -0.16 -0.04 1.64 1.49 3i8iZ1 LEU 46 HG 0.04 -0.05 -0.40 -0.04 1.64 1.19 3i8iZ1 LEU 46 HD13 0.03 -0.02 -0.50 -0.04 0.93 0.41 3i8iZ1 LEU 46 HD23 0.04 0.05 -0.22 -0.04 0.89 0.71 3i8iZ1 GLN 47 H 0.05 0.69 0.40 -0.55 8.47 9.06 3i8iZ1 GLN 47 HA 0.03 0.10 0.69 -0.75 4.36 4.42 3i8iZ1 GLN 47 HB2 0.05 -0.05 0.09 -0.04 2.15 2.20 3i8iZ1 GLN 47 HB3 0.04 0.04 0.10 -0.04 2.02 2.17 3i8iZ1 GLN 47 HG2 0.03 0.12 -0.55 -0.04 2.40 1.97 3i8iZ1 GLN 47 HG3 0.03 -0.07 -0.00 -0.04 2.39 2.31 3i8iZ1 GLN 47 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 3i8iZ1 GLN 47 HE22 0.02 -0.05 -0.01 -0.04 7.69 7.60 3i8iZ1 LYS 48 H 0.04 0.12 0.16 -0.55 8.42 8.19 3i8iZ1 LYS 48 HA 0.07 0.30 0.92 -0.75 4.32 4.84 3i8iZ1 LYS 48 HB2 0.04 -0.01 0.11 -0.04 1.87 1.96 3i8iZ1 LYS 48 HB3 0.05 -0.03 0.01 -0.04 1.79 1.78 3i8iZ1 LYS 48 HG2 0.04 0.04 -0.07 -0.04 1.46 1.43 3i8iZ1 LYS 48 HG3 0.03 -0.03 -0.04 -0.04 1.46 1.38 3i8iZ1 LYS 48 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 3i8iZ1 LYS 48 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 3i8iZ1 LYS 48 HE2 0.01 0.01 -0.08 -0.04 2.99 2.90 3i8iZ1 LYS 48 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 3i8iZ1 VAL 49 H 0.10 0.42 0.25 -0.55 8.24 8.47 3i8iZ1 VAL 49 HA 0.08 0.15 0.79 -0.75 4.13 4.40 3i8iZ1 VAL 49 HB 0.10 -0.10 0.15 -0.04 2.12 2.23 3i8iZ1 VAL 49 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.72 3i8iZ1 VAL 49 HG23 0.07 0.01 -0.27 -0.04 0.95 0.71 3i8iZ1 ARG 50 H 0.07 0.20 0.04 -0.55 8.46 8.22 3i8iZ1 ARG 50 HA 0.06 0.14 0.67 -0.75 4.34 4.46 3i8iZ1 ARG 50 HB2 0.05 -0.04 0.07 -0.04 1.90 1.92 3i8iZ1 ARG 50 HB3 0.05 0.02 0.17 -0.04 1.80 2.00 3i8iZ1 ARG 50 HG2 0.03 0.02 -0.16 -0.04 1.67 1.52 3i8iZ1 ARG 50 HG3 0.03 -0.00 -0.08 -0.04 1.67 1.57 3i8iZ1 ARG 50 HD2 0.02 0.01 -0.05 -0.04 3.22 3.16 3i8iZ1 ARG 50 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 3i8iZ1 VAL 51 H 0.09 0.98 0.41 -0.55 8.24 9.17 3i8iZ1 VAL 51 HA 0.01 0.14 0.96 -0.75 4.13 4.49 3i8iZ1 VAL 51 HB -0.03 0.02 -0.05 -0.04 2.12 2.01 3i8iZ1 VAL 51 HG13 -0.03 0.00 -0.28 -0.04 0.97 0.62 3i8iZ1 VAL 51 HG23 -0.35 0.00 -0.13 -0.04 0.95 0.43 3i8iZ1 ARG 52 H 0.03 0.18 0.11 -0.55 8.46 8.22 3i8iZ1 ARG 52 HA 0.02 0.07 0.77 -0.75 4.34 4.45 3i8iZ1 ARG 52 HB2 0.03 -0.08 0.05 -0.04 1.90 1.86 3i8iZ1 ARG 52 HB3 0.03 -0.01 0.16 -0.04 1.80 1.94 3i8iZ1 ARG 52 HG2 0.02 -0.02 -0.10 -0.04 1.67 1.53 3i8iZ1 ARG 52 HG3 0.02 0.33 -0.31 -0.04 1.67 1.66 3i8iZ1 ARG 52 HD2 0.02 -0.13 -0.15 -0.04 3.22 2.92 3i8iZ1 ARG 52 HD3 0.02 -0.05 -0.06 -0.04 3.22 3.08 3i8iZ1 VAL 53 H 0.02 0.31 0.26 -0.55 8.24 8.29 3i8iZ1 VAL 53 HA 0.02 0.18 1.03 -0.75 4.13 4.61 3i8iZ1 VAL 53 HB 0.04 -0.07 0.01 -0.04 2.12 2.05 3i8iZ1 VAL 53 HG13 0.02 -0.00 -0.19 -0.04 0.97 0.76 3i8iZ1 VAL 53 HG23 0.02 -0.00 -0.23 -0.04 0.95 0.70 3i8iZ1 ALA 54 H 0.01 0.13 0.08 -0.55 8.40 8.08 3i8iZ1 ALA 54 HA 0.01 -0.01 0.30 -0.75 4.34 3.89 3i8iZ1 ALA 54 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 3i8iZ1 GLY 55 H 0.01 0.06 0.16 -0.55 8.43 8.11 3i8iZ1 GLY 55 HA2 0.01 0.03 0.32 -0.51 4.01 3.85 3i8iZ1 GLY 55 HA3 0.00 -0.05 0.33 -0.51 4.01 3.79 3i8iZ1 GLN 56 H 0.00 -0.00 -0.05 -0.55 8.47 7.87 3i8iZ1 GLN 56 HA 0.01 0.26 0.79 -0.75 4.36 4.66 3i8iZ1 GLN 56 HB2 -0.00 -0.04 0.17 -0.04 2.15 2.24 3i8iZ1 GLN 56 HB3 -0.00 0.01 0.05 -0.04 2.02 2.03 3i8iZ1 GLN 56 HG2 -0.00 0.09 -0.13 -0.04 2.40 2.32 3i8iZ1 GLN 56 HG3 -0.01 -0.07 -0.05 -0.04 2.39 2.22 3i8iZ1 GLN 56 HE21 -0.00 0.17 -0.06 -0.04 6.97 7.03 3i8iZ1 GLN 56 HE22 -0.01 -0.31 -0.07 -0.04 7.69 7.26 3i8iZ1 GLU 57 H 0.00 0.11 0.15 -0.55 8.60 8.31 3i8iZ1 GLU 57 HA 0.02 0.14 0.81 -0.75 4.29 4.50 3i8iZ1 GLU 57 HB2 0.02 0.03 -0.07 -0.04 2.09 2.03 3i8iZ1 GLU 57 HB3 0.01 -0.05 0.11 -0.04 1.99 2.02 3i8iZ1 GLU 57 HG2 0.02 0.09 -0.34 -0.04 2.34 2.07 3i8iZ1 GLU 57 HG3 0.02 -0.01 -0.16 -0.04 2.34 2.15 3i8iZ1 ILE 58 H 0.04 1.17 0.48 -0.55 8.25 9.38 3i8iZ1 ILE 58 HA -0.05 0.12 0.99 -0.75 4.18 4.48 3i8iZ1 ILE 58 HB 0.12 0.06 0.14 -0.04 1.89 2.17 3i8iZ1 ILE 58 HG12 -0.04 0.09 -0.02 -0.04 1.49 1.49 3i8iZ1 ILE 58 HG13 0.01 -0.08 -0.32 -0.04 1.21 0.78 3i8iZ1 ILE 58 HG23 -0.30 -0.01 -0.05 -0.04 0.93 0.53 3i8iZ1 ILE 58 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.79 3i8iZ1 THR 59 H -0.13 0.19 0.22 -0.55 8.28 8.01 3i8iZ1 THR 59 HA 0.09 0.39 1.33 -0.75 4.39 5.45 3i8iZ1 THR 59 HB -0.04 -0.01 0.08 -0.04 4.32 4.31 3i8iZ1 THR 59 HG23 0.03 -0.02 -0.22 -0.04 1.22 0.97 3i8iZ1 PHE 60 H 0.27 0.58 0.33 -0.55 8.34 8.97 3i8iZ1 PHE 60 HA -0.01 0.21 1.00 -0.75 4.62 5.06 3i8iZ1 PHE 60 HB2 -0.02 0.01 0.06 -0.04 3.15 3.16 3i8iZ1 PHE 60 HB3 -0.01 -0.06 -0.10 -0.04 3.06 2.85 3i8iZ1 PHE 60 HD2 -0.03 0.05 -0.11 -0.04 7.28 7.15 3i8iZ1 PHE 60 HE2 -0.04 0.04 -0.14 -0.04 7.38 7.20 3i8iZ1 PHE 60 HZ -0.04 0.03 -0.13 -0.04 7.32 7.15 3i8iZ1 ARG 61 H 0.11 0.23 0.14 -0.55 8.46 8.39 3i8iZ1 ARG 61 HA 0.07 0.24 0.80 -0.75 4.34 4.69 3i8iZ1 ARG 61 HB2 0.04 0.02 0.23 -0.04 1.90 2.15 3i8iZ1 ARG 61 HB3 0.04 0.03 -0.02 -0.04 1.80 1.81 3i8iZ1 ARG 61 HG2 0.03 0.01 -0.13 -0.04 1.67 1.54 3i8iZ1 ARG 61 HG3 0.02 -0.05 -0.15 -0.04 1.67 1.45 3i8iZ1 ARG 61 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.14 3i8iZ1 ARG 61 HD3 0.01 0.04 0.03 -0.04 3.22 3.25 3i8iZ1 VAL 62 H 0.08 0.79 0.21 -0.55 8.24 8.76 3i8iZ1 VAL 62 HA 0.06 0.06 1.19 -0.75 4.13 4.68 3i8iZ1 VAL 62 HB 0.07 -0.04 -0.14 -0.04 2.12 1.97 3i8iZ1 VAL 62 HG13 0.08 -0.02 -0.29 -0.04 0.97 0.70 3i8iZ1 VAL 62 HG23 0.06 0.04 -0.33 -0.04 0.95 0.67 3i8iZ1 ALA 63 H 0.02 0.04 0.10 -0.55 8.40 8.02 3i8iZ1 ALA 63 HA 0.04 0.16 0.14 -0.75 4.34 3.92 3i8iZ1 ALA 63 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 3i8iZ1 ALA 64 H 0.05 0.93 0.26 -0.55 8.40 9.09 3i8iZ1 ALA 64 HA 0.05 0.05 0.31 -0.75 4.34 4.01 3i8iZ1 ALA 64 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 3i8iZ1 SER 65 H 0.08 -0.05 -0.69 -0.55 8.46 7.26 3i8iZ1 SER 65 HA 0.07 0.09 0.31 -0.75 4.49 4.20 3i8iZ1 SER 65 HB2 0.14 0.06 0.10 -0.04 3.95 4.20 3i8iZ1 SER 65 HB3 0.09 -0.04 0.05 -0.04 3.93 3.99 3i8iZ1 HIS 66 H 0.17 1.29 -0.27 -0.55 8.41 9.05 3i8iZ1 HIS 66 HA 0.01 0.23 0.96 -0.75 4.63 5.07 3i8iZ1 HIS 66 HB2 0.01 -0.11 0.09 -0.04 3.26 3.21 3i8iZ1 HIS 66 HB3 -0.00 -0.06 0.18 -0.04 3.20 3.27 3i8iZ1 HIS 66 HD2 0.00 -0.00 -0.04 -0.04 6.97 6.88 3i8iZ1 HIS 66 HE1 0.01 0.04 -0.02 -0.04 7.75 7.73 3i8iZ1 ILE 67 H 0.06 0.57 -0.07 -0.55 8.25 8.26 3i8iZ1 ILE 67 HA 0.05 0.01 0.34 -0.75 4.18 3.82 3i8iZ1 ILE 67 HB 0.05 0.14 0.11 -0.04 1.89 2.15 3i8iZ1 ILE 67 HG12 0.07 -0.03 -0.10 -0.04 1.49 1.39 3i8iZ1 ILE 67 HG13 0.06 -0.05 -0.05 -0.04 1.21 1.14 3i8iZ1 ILE 67 HG23 0.15 -0.01 -0.16 -0.04 0.93 0.88 3i8iZ1 ILE 67 HD13 0.06 0.01 0.00 -0.04 0.88 0.91 3i8iZ1 PRO 68 HA 0.10 0.09 0.45 -0.51 4.44 4.57 3i8iZ1 PRO 68 HB2 -0.04 0.05 -0.04 -0.04 2.28 2.20 3i8iZ1 PRO 68 HB3 -0.01 0.07 0.03 -0.04 2.02 2.06 3i8iZ1 PRO 68 HG2 -0.03 0.10 0.01 -0.04 2.03 2.07 3i8iZ1 PRO 68 HG3 -0.01 0.05 0.00 -0.04 2.03 2.03 3i8iZ1 PRO 68 HD2 -0.03 0.08 -0.17 -0.04 3.68 3.52 3i8iZ1 PRO 68 HD3 0.02 0.13 0.04 -0.04 3.65 3.80 3i8iZ1 LYS 69 H -0.03 0.27 -0.36 -0.55 8.42 7.75 3i8iZ1 LYS 69 HA -0.04 0.07 0.30 -0.75 4.32 3.90 3i8iZ1 LYS 69 HB2 -0.04 -0.02 0.10 -0.04 1.87 1.87 3i8iZ1 LYS 69 HB3 -0.00 0.03 -0.04 -0.04 1.79 1.74 3i8iZ1 LYS 69 HG2 0.05 -0.01 -0.01 -0.04 1.46 1.45 3i8iZ1 LYS 69 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 3i8iZ1 LYS 69 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.58 3i8iZ1 LYS 69 HD3 -0.07 -0.01 -0.00 -0.04 1.68 1.56 3i8iZ1 LYS 69 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.98 3i8iZ1 LYS 69 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 3i8iZ1 VAL 70 H -0.08 0.33 -0.65 -0.55 8.24 7.29 3i8iZ1 VAL 70 HA -0.45 0.11 0.56 -0.75 4.13 3.60 3i8iZ1 VAL 70 HB -0.27 0.24 0.11 -0.04 2.12 2.15 3i8iZ1 VAL 70 HG13 -0.73 -0.00 -0.21 -0.04 0.97 -0.01 3i8iZ1 VAL 70 HG23 -0.57 -0.01 -0.06 -0.04 0.95 0.26 3i8iZ1 TYR 71 H 0.05 0.29 -0.04 -0.55 8.29 8.04 3i8iZ1 TYR 71 HA -0.07 0.07 0.49 -0.75 4.56 4.30 3i8iZ1 TYR 71 HB2 -0.05 0.06 0.14 -0.04 3.06 3.17 3i8iZ1 TYR 71 HB3 -0.04 -0.00 0.07 -0.04 2.98 2.97 3i8iZ1 TYR 71 HD2 -0.04 0.08 0.03 -0.04 7.15 7.18 3i8iZ1 TYR 71 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.76 3i8iZ1 GLU 72 H -0.02 0.20 -0.46 -0.55 8.60 7.77 3i8iZ1 GLU 72 HA 0.01 0.12 0.64 -0.75 4.29 4.30 3i8iZ1 GLU 72 HB2 -0.00 -0.04 -0.03 -0.04 2.09 1.98 3i8iZ1 GLU 72 HB3 -0.02 0.01 0.01 -0.04 1.99 1.94 3i8iZ1 GLU 72 HG2 -0.01 0.08 -0.30 -0.04 2.34 2.07 3i8iZ1 GLU 72 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.28 3i8iZ1 LEU 73 H -0.09 0.24 -0.27 -0.55 8.37 7.70 3i8iZ1 LEU 73 HA -0.03 0.11 0.41 -0.75 4.35 4.09 3i8iZ1 LEU 73 HB2 -0.18 -0.01 0.21 -0.04 1.64 1.62 3i8iZ1 LEU 73 HB3 -0.04 0.04 -0.02 -0.04 1.64 1.58 3i8iZ1 LEU 73 HG -0.08 0.23 0.13 -0.04 1.64 1.89 3i8iZ1 LEU 73 HD13 -0.10 -0.05 -0.08 -0.04 0.93 0.67 3i8iZ1 LEU 73 HD23 -0.00 0.06 -0.06 -0.04 0.89 0.85 3i8iZ1 VAL 74 H -0.13 0.48 -0.10 -0.55 8.24 7.94 3i8iZ1 VAL 74 HA -0.02 -0.01 0.19 -0.75 4.13 3.53 3i8iZ1 VAL 74 HB -0.06 0.05 -0.03 -0.04 2.12 2.04 3i8iZ1 VAL 74 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.74 3i8iZ1 VAL 74 HG23 -0.19 0.07 -0.02 -0.04 0.95 0.78 3i8iZ1 GLU 75 H -0.01 0.14 -0.83 -0.55 8.60 7.35 3i8iZ1 GLU 75 HA 0.01 -0.06 0.25 -0.75 4.29 3.73 3i8iZ1 GLU 75 HB2 0.00 0.26 0.09 -0.04 2.09 2.41 3i8iZ1 GLU 75 HB3 0.01 -0.07 -0.03 -0.04 1.99 1.86 3i8iZ1 GLU 75 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 3i8iZ1 GLU 75 HG3 0.03 0.15 0.08 -0.04 2.34 2.57 3i8iZ1 ARG 76 H -0.00 0.65 -0.21 -0.55 8.46 8.34 3i8iZ1 ARG 76 HA 0.00 -0.04 0.60 -0.75 4.34 4.15 3i8iZ1 ARG 76 HB2 0.00 0.13 0.20 -0.04 1.90 2.19 3i8iZ1 ARG 76 HB3 0.01 -0.04 0.02 -0.04 1.80 1.74 3i8iZ1 ARG 76 HG2 0.00 0.06 0.06 -0.04 1.67 1.75 3i8iZ1 ARG 76 HG3 0.00 -0.07 0.03 -0.04 1.67 1.59 3i8iZ1 ARG 76 HD2 0.00 -0.18 -0.11 -0.04 3.22 2.89 3i8iZ1 ARG 76 HD3 -0.00 0.16 0.13 -0.04 3.22 3.47 3i8iZ1 ALA 77 H 0.01 0.20 0.33 -0.55 8.40 8.39 3i8iZ1 ALA 77 HA 0.01 0.06 0.65 -0.75 4.34 4.31 3i8iZ1 ALA 77 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 3i8iZ1 LYS 78 H 0.01 0.06 -0.02 -0.55 8.42 7.91 3i8iZ1 LYS 78 HA 0.01 -0.02 0.36 -0.75 4.32 3.91 3i8iZ1 LYS 78 HB2 0.01 -0.02 0.10 -0.04 1.87 1.91 3i8iZ1 LYS 78 HB3 0.01 0.17 0.20 -0.04 1.79 2.12 3i8iZ1 LYS 78 HG2 0.01 0.03 -0.18 -0.04 1.46 1.27 3i8iZ1 LYS 78 HG3 0.01 0.01 -0.90 -0.04 1.46 0.53 3i8iZ1 LYS 78 HD2 0.01 -0.10 -0.12 -0.04 1.69 1.44 3i8iZ1 LYS 78 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 3i8iZ1 LYS 78 HE2 0.01 0.20 -0.12 -0.04 2.99 3.04 3i8iZ1 LYS 78 HE3 0.01 -0.11 -0.13 -0.04 2.99 2.72 3i8iZ1 GLY 79 H 0.01 0.08 0.07 -0.55 8.43 8.04 3i8iZ1 GLY 79 HA2 0.00 -0.07 0.38 -0.51 4.01 3.82 3i8iZ1 GLY 79 HA3 0.00 0.05 0.31 -0.51 4.01 3.86 3i8iZ1 LEU 80 H 0.01 0.10 -0.04 -0.55 8.37 7.88 3i8iZ1 LEU 80 HA 0.00 0.08 0.58 -0.75 4.35 4.26 3i8iZ1 LEU 80 HB2 0.01 -0.12 0.05 -0.04 1.64 1.54 3i8iZ1 LEU 80 HB3 0.01 0.29 0.03 -0.04 1.64 1.92 3i8iZ1 LEU 80 HG 0.01 0.09 -0.10 -0.04 1.64 1.60 3i8iZ1 LEU 80 HD13 0.01 0.09 -0.43 -0.04 0.93 0.56 3i8iZ1 LEU 80 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 3i8iZ1 LYS 81 H 0.00 0.23 0.00 -0.55 8.42 8.10 3i8iZ1 LYS 81 HA 0.00 0.13 0.86 -0.75 4.32 4.55 3i8iZ1 LYS 81 HB2 0.00 0.02 0.14 -0.04 1.87 1.98 3i8iZ1 LYS 81 HB3 0.00 0.06 0.23 -0.04 1.79 2.04 3i8iZ1 LYS 81 HG2 0.00 0.04 0.01 -0.04 1.46 1.48 3i8iZ1 LYS 81 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 3i8iZ1 LYS 81 HD2 0.00 -0.09 -0.20 -0.04 1.69 1.37 3i8iZ1 LYS 81 HD3 0.00 0.06 -0.07 -0.04 1.68 1.64 3i8iZ1 LYS 81 HE2 0.01 0.48 -0.68 -0.04 2.99 2.75 3i8iZ1 LYS 81 HE3 0.01 -0.16 -0.08 -0.04 2.99 2.71 3i8iZ1 LEU 82 H 0.00 0.12 -0.37 -0.55 8.37 7.57 3i8iZ1 LEU 82 HA -0.00 0.12 0.44 -0.75 4.35 4.16 3i8iZ1 LEU 82 HB2 -0.00 -0.04 0.13 -0.04 1.64 1.69 3i8iZ1 LEU 82 HB3 -0.00 0.03 0.08 -0.04 1.64 1.71 3i8iZ1 LEU 82 HG -0.00 0.07 0.01 -0.04 1.64 1.68 3i8iZ1 LEU 82 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.84 3i8iZ1 LEU 82 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 3i8iZ1 GLU 83 H -0.01 0.26 0.08 -0.55 8.60 8.39 3i8iZ1 GLU 83 HA -0.01 0.16 0.49 -0.75 4.29 4.18 3i8iZ1 GLU 83 HB2 -0.01 0.15 0.10 -0.04 2.09 2.29 3i8iZ1 GLU 83 HB3 -0.01 -0.01 -0.22 -0.04 1.99 1.71 3i8iZ1 GLU 83 HG2 -0.01 -0.18 0.12 -0.04 2.34 2.23 3i8iZ1 GLU 83 HG3 -0.01 0.09 0.02 -0.04 2.34 2.40 3i8iZ1 GLY 84 H -0.01 0.20 0.12 -0.55 8.43 8.19 3i8iZ1 GLY 84 HA2 -0.02 0.08 0.36 -0.51 4.01 3.92 3i8iZ1 GLY 84 HA3 -0.03 0.07 0.36 -0.51 4.01 3.90 3i8iZ1 LEU 85 H -0.02 -0.00 -0.62 -0.55 8.37 7.18 3i8iZ1 LEU 85 HA -0.05 0.13 0.67 -0.75 4.35 4.34 3i8iZ1 LEU 85 HB2 -0.02 -0.01 0.09 -0.04 1.64 1.66 3i8iZ1 LEU 85 HB3 -0.03 -0.01 0.21 -0.04 1.64 1.77 3i8iZ1 LEU 85 HG -0.03 0.04 0.02 -0.04 1.64 1.63 3i8iZ1 LEU 85 HD13 -0.05 0.02 0.02 -0.04 0.93 0.88 3i8iZ1 LEU 85 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.65 3i8iZ1 SER 86 H -0.03 0.44 -0.29 -0.55 8.46 8.04 3i8iZ1 SER 86 HA -0.01 0.05 0.53 -0.75 4.49 4.32 3i8iZ1 SER 86 HB2 0.00 0.07 -0.02 -0.04 3.95 3.97 3i8iZ1 SER 86 HB3 0.01 0.00 0.01 -0.04 3.93 3.91 3i8iZ1 PRO 87 HA 0.03 0.08 0.35 -0.51 4.44 4.39 3i8iZ1 PRO 87 HB2 -0.11 -0.03 0.07 -0.04 2.28 2.16 3i8iZ1 PRO 87 HB3 -0.21 0.06 0.01 -0.04 2.02 1.84 3i8iZ1 PRO 87 HG2 -0.27 0.08 0.11 -0.04 2.03 1.91 3i8iZ1 PRO 87 HG3 -0.34 0.05 0.05 -0.04 2.03 1.76 3i8iZ1 PRO 87 HD2 -0.08 -0.03 0.20 -0.04 3.68 3.73 3i8iZ1 PRO 87 HD3 -0.08 0.18 0.26 -0.04 3.65 3.97 3i8iZ1 LYS 88 H -0.03 0.16 -0.26 -0.55 8.42 7.73 3i8iZ1 LYS 88 HA -0.00 -0.01 0.29 -0.75 4.32 3.84 3i8iZ1 LYS 88 HB2 -0.01 0.15 0.06 -0.04 1.87 2.03 3i8iZ1 LYS 88 HB3 -0.00 0.04 -0.04 -0.04 1.79 1.74 3i8iZ1 LYS 88 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.46 3i8iZ1 LYS 88 HG3 -0.02 -0.04 0.06 -0.04 1.46 1.42 3i8iZ1 LYS 88 HD2 -0.01 0.01 0.03 -0.04 1.69 1.69 3i8iZ1 LYS 88 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 3i8iZ1 LYS 88 HE2 -0.01 0.00 0.01 -0.04 2.99 2.96 3i8iZ1 LYS 88 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 3i8iZ1 GLU 89 H 0.00 0.19 -0.50 -0.55 8.60 7.75 3i8iZ1 GLU 89 HA 0.01 0.04 0.60 -0.75 4.29 4.19 3i8iZ1 GLU 89 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 3i8iZ1 GLU 89 HB3 0.01 0.06 -0.04 -0.04 1.99 1.98 3i8iZ1 GLU 89 HG2 0.00 -0.08 -0.08 -0.04 2.34 2.14 3i8iZ1 GLU 89 HG3 0.00 -0.06 0.02 -0.04 2.34 2.27 3i8iZ1 ILE 90 H 0.04 0.61 0.20 -0.55 8.25 8.55 3i8iZ1 ILE 90 HA 0.05 0.09 0.36 -0.75 4.18 3.91 3i8iZ1 ILE 90 HB 0.13 -0.16 -0.03 -0.04 1.89 1.79 3i8iZ1 ILE 90 HG12 0.05 -0.01 -0.08 -0.04 1.49 1.40 3i8iZ1 ILE 90 HG13 0.09 -0.09 -0.14 -0.04 1.21 1.03 3i8iZ1 ILE 90 HG23 0.17 -0.01 -0.20 -0.04 0.93 0.85 3i8iZ1 ILE 90 HD13 0.03 0.02 -0.11 -0.04 0.88 0.78 3i8iZ1 LYS 91 H 0.05 1.45 -0.36 -0.55 8.42 9.01 3i8iZ1 LYS 91 HA 0.11 0.00 0.24 -0.75 4.32 3.91 3i8iZ1 LYS 91 HB2 0.04 -0.02 -0.40 -0.04 1.87 1.44 3i8iZ1 LYS 91 HB3 0.03 0.14 0.00 -0.04 1.79 1.92 3i8iZ1 LYS 91 HG2 0.03 0.02 0.02 -0.04 1.46 1.49 3i8iZ1 LYS 91 HG3 0.05 -0.33 0.17 -0.04 1.46 1.31 3i8iZ1 LYS 91 HD2 0.04 -0.08 -0.10 -0.04 1.69 1.51 3i8iZ1 LYS 91 HD3 0.06 0.07 0.00 -0.04 1.68 1.77 3i8iZ1 LYS 91 HE2 0.13 0.05 -0.05 -0.04 2.99 3.08 3i8iZ1 LYS 91 HE3 0.16 0.00 -0.07 -0.04 2.99 3.04 3i8iZ1 LYS 92 H 0.04 0.12 0.11 -0.55 8.42 8.14 3i8iZ1 LYS 92 HA 0.03 -0.02 0.40 -0.75 4.32 3.97 3i8iZ1 LYS 92 HB2 0.02 0.01 0.17 -0.04 1.87 2.04 3i8iZ1 LYS 92 HB3 0.02 0.01 0.10 -0.04 1.79 1.88 3i8iZ1 LYS 92 HG2 0.01 0.04 -0.14 -0.04 1.46 1.34 3i8iZ1 LYS 92 HG3 0.02 -0.05 0.05 -0.04 1.46 1.43 3i8iZ1 LYS 92 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 3i8iZ1 LYS 92 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 3i8iZ1 LYS 92 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 3i8iZ1 LYS 92 HE3 0.02 -0.02 0.06 -0.04 2.99 3.01 3i8iZ1 GLU 93 H 0.02 0.13 -0.34 -0.55 8.60 7.86 3i8iZ1 GLU 93 HA 0.01 -0.09 0.32 -0.75 4.29 3.78 3i8iZ1 GLU 93 HB2 0.02 0.23 0.20 -0.04 2.09 2.50 3i8iZ1 GLU 93 HB3 0.01 -0.03 0.06 -0.04 1.99 2.00 3i8iZ1 GLU 93 HG2 0.01 -0.06 0.06 -0.04 2.34 2.31 3i8iZ1 GLU 93 HG3 0.01 -0.01 0.07 -0.04 2.34 2.36 3i8iZ1 LEU 94 H 0.03 1.20 -0.33 -0.55 8.37 8.72 3i8iZ1 LEU 94 HA 0.01 0.02 0.79 -0.75 4.35 4.42 3i8iZ1 LEU 94 HB2 0.02 0.04 0.10 -0.04 1.64 1.76 3i8iZ1 LEU 94 HB3 0.03 0.28 0.09 -0.04 1.64 2.00 3i8iZ1 LEU 94 HG 0.01 -0.06 0.10 -0.04 1.64 1.65 3i8iZ1 LEU 94 HD13 0.02 -0.03 0.03 -0.04 0.93 0.90 3i8iZ1 LEU 94 HD23 0.00 -0.04 0.09 -0.04 0.89 0.90 3i8iZ1 LEU 95 H 0.02 0.09 -0.13 -0.55 8.37 7.80 3i8iZ1 LEU 95 HA 0.01 0.03 0.46 -0.75 4.35 4.09 3i8iZ1 LEU 95 HB2 0.03 -0.12 0.18 -0.04 1.64 1.68 3i8iZ1 LEU 95 HB3 0.02 -0.15 0.15 -0.04 1.64 1.62 3i8iZ1 LEU 95 HG 0.02 0.07 -0.04 -0.04 1.64 1.66 3i8iZ1 LEU 95 HD13 0.04 -0.03 0.02 -0.04 0.93 0.92 3i8iZ1 LEU 95 HD23 0.02 -0.01 0.07 -0.04 0.89 0.94 3i8iZ1 LYS 96 H 0.01 0.04 0.11 -0.55 8.42 8.02 3i8iZ1 LYS 96 HA 0.01 0.07 0.29 -0.75 4.32 3.92 3i8iZ1 LYS 96 HB2 0.01 -0.04 0.04 -0.04 1.87 1.84 3i8iZ1 LYS 96 HB3 0.01 0.02 -0.03 -0.04 1.79 1.74 3i8iZ1 LYS 96 HG2 0.01 0.03 0.06 -0.04 1.46 1.51 3i8iZ1 LYS 96 HG3 0.01 -0.04 0.10 -0.04 1.46 1.49 3i8iZ1 LYS 96 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 3i8iZ1 LYS 96 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 3i8iZ1 LYS 96 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 3i8iZ1 LYS 96 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 3i8iZ1 LEU 97 H 0.01 -0.02 -0.49 -0.55 8.37 7.32 3i8iZ1 LEU 97 HA 0.01 -0.06 0.22 -0.75 4.35 3.77 3i8iZ1 LEU 97 HB2 0.01 0.38 -0.21 -0.04 1.64 1.78 3i8iZ1 LEU 97 HB3 0.01 -0.02 0.21 -0.04 1.64 1.80 3i8iZ1 LEU 97 HG 0.01 -0.11 -0.06 -0.04 1.64 1.43 3i8iZ1 LEU 97 HD13 0.01 0.09 0.07 -0.04 0.93 1.06 3i8iZ1 LEU 97 HD23 0.01 -0.03 -0.17 -0.04 0.89 0.66 3i8iZ1 LEU 98 H 0.01 0.35 0.21 -0.55 8.37 8.38 3i8iZ1 LEU 98 HA 0.00 0.04 0.16 -0.75 4.35 3.80 3i8iZ1 LEU 98 HB2 0.00 0.08 0.09 -0.04 1.64 1.78 3i8iZ1 LEU 98 HB3 0.00 -0.03 0.07 -0.04 1.64 1.63 3i8iZ1 LEU 98 HG 0.00 0.06 0.09 -0.04 1.64 1.75 3i8iZ1 LEU 98 HD13 0.00 -0.01 0.03 -0.04 0.93 0.92 3i8iZ1 LEU 98 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85