============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 7 1.000 -4.999 13.739 -0.641 -99.200 -91.000 TYR 13 0.840 -5.657 0.057 -2.391 -99.200 -91.000 PHE 21 1.000 -9.735 -7.312 4.648 -99.200 -91.000 HIS 24 0.900 -11.780 -10.432 9.207 -99.200 -91.000 TYR 28 0.840 -6.489 0.893 7.973 -99.200 -91.000 PHE 31 1.000 -2.554 -1.840 2.124 -99.200 -91.000 HIS 36 0.900 4.413 3.822 7.741 -99.200 -91.000 TYR 38 0.840 8.198 1.463 -2.161 -99.200 -91.000 HIS 44 0.900 17.217 9.806 4.888 -99.200 -91.000 PHE 50 1.000 23.496 0.032 -6.691 -99.200 -91.000 PHE 59 1.000 1.120 -7.617 -7.038 -99.200 -91.000 PHE 66 1.000 -5.329 -5.670 1.385 -99.200 -91.000 PHE 76 1.000 -0.223 -2.498 -3.736 -99.200 -91.000 PHE 79 1.000 -2.963 4.607 -7.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1e91A8 GLU 1 HA 0.03 0.00 0.08 -0.75 4.29 3.64 1e91A8 GLU 1 HB2 0.02 0.02 0.05 -0.04 2.09 2.13 1e91A8 GLU 1 HB3 0.02 -0.11 0.12 -0.04 1.99 1.97 1e91A8 GLU 1 HG2 0.02 0.01 0.03 -0.04 2.34 2.35 1e91A8 GLU 1 HG3 0.01 0.01 0.03 -0.04 2.34 2.36 1e91A8 SER 2 H 0.02 0.09 0.01 -0.55 8.46 8.03 1e91A8 SER 2 HA 0.01 -0.01 0.36 -0.75 4.49 4.10 1e91A8 SER 2 HB2 0.02 -0.01 -0.06 -0.04 3.95 3.86 1e91A8 SER 2 HB3 0.03 0.16 0.11 -0.04 3.93 4.19 1e91A8 ASP 3 H 0.05 0.40 0.41 -0.55 8.40 8.71 1e91A8 ASP 3 HA 0.05 -0.04 0.49 -0.75 4.63 4.37 1e91A8 ASP 3 HB2 0.12 0.09 0.15 -0.04 2.71 3.03 1e91A8 ASP 3 HB3 0.28 -0.05 0.03 -0.04 2.70 2.93 1e91A8 SER 4 H 0.07 0.09 0.21 -0.55 8.46 8.29 1e91A8 SER 4 HA 0.06 0.14 0.44 -0.75 4.49 4.38 1e91A8 SER 4 HB2 0.12 -0.17 0.08 -0.04 3.95 3.94 1e91A8 SER 4 HB3 0.06 -0.00 0.12 -0.04 3.93 4.07 1e91A8 VAL 5 H 0.06 0.22 0.18 -0.55 8.24 8.15 1e91A8 VAL 5 HA 0.08 0.14 0.40 -0.75 4.13 3.99 1e91A8 VAL 5 HB 0.04 -0.03 0.11 -0.04 2.12 2.21 1e91A8 VAL 5 HG13 0.04 0.02 -0.07 -0.04 0.97 0.92 1e91A8 VAL 5 HG23 0.04 0.04 0.07 -0.04 0.95 1.06 1e91A8 GLU 6 H 0.09 0.10 -0.15 -0.55 8.60 8.09 1e91A8 GLU 6 HA 0.14 0.11 0.35 -0.75 4.29 4.13 1e91A8 GLU 6 HB2 0.12 -0.02 0.00 -0.04 2.09 2.15 1e91A8 GLU 6 HB3 0.15 0.08 0.01 -0.04 1.99 2.19 1e91A8 GLU 6 HG2 -0.01 0.07 0.02 -0.04 2.34 2.38 1e91A8 GLU 6 HG3 0.04 -0.09 0.07 -0.04 2.34 2.31 1e91A8 PHE 7 H 0.25 0.14 -0.53 -0.55 8.34 7.65 1e91A8 PHE 7 HA 0.08 0.08 0.40 -0.75 4.62 4.43 1e91A8 PHE 7 HB2 0.05 -0.06 0.12 -0.04 3.15 3.22 1e91A8 PHE 7 HB3 0.05 0.20 0.15 -0.04 3.06 3.42 1e91A8 PHE 7 HD2 0.05 -0.00 0.02 -0.04 7.28 7.31 1e91A8 PHE 7 HE2 0.04 0.02 -0.02 -0.04 7.38 7.38 1e91A8 PHE 7 HZ 0.03 0.02 -0.02 -0.04 7.32 7.31 1e91A8 ASN 8 H 0.11 0.40 -0.04 -0.55 8.53 8.45 1e91A8 ASN 8 HA -0.27 0.02 0.41 -0.75 4.76 4.17 1e91A8 ASN 8 HB2 0.02 0.10 0.09 -0.04 2.88 3.05 1e91A8 ASN 8 HB3 -0.03 -0.01 0.04 -0.04 2.79 2.75 1e91A8 ASN 8 HD21 0.07 0.02 -0.05 -0.04 7.03 7.03 1e91A8 ASN 8 HD22 0.10 0.02 -0.05 -0.04 7.74 7.77 1e91A8 ASN 9 H 0.08 0.45 -0.44 -0.55 8.53 8.08 1e91A8 ASN 9 HA 0.09 0.01 0.36 -0.75 4.76 4.46 1e91A8 ASN 9 HB2 0.12 0.12 0.01 -0.04 2.88 3.08 1e91A8 ASN 9 HB3 0.23 0.18 0.19 -0.04 2.79 3.35 1e91A8 ASN 9 HD21 0.08 -0.05 -0.10 -0.04 7.03 6.92 1e91A8 ASN 9 HD22 0.09 0.02 -0.04 -0.04 7.74 7.76 1e91A8 ALA 10 H 0.12 0.55 -0.21 -0.55 8.40 8.31 1e91A8 ALA 10 HA -0.00 0.04 0.51 -0.75 4.34 4.13 1e91A8 ALA 10 HB3 0.08 0.03 0.12 -0.04 1.41 1.60 1e91A8 ILE 11 H -0.08 0.48 -0.10 -0.55 8.25 8.00 1e91A8 ILE 11 HA -0.03 -0.00 0.39 -0.75 4.18 3.79 1e91A8 ILE 11 HB -0.13 0.15 0.16 -0.04 1.89 2.04 1e91A8 ILE 11 HG12 -0.52 0.36 0.07 -0.04 1.49 1.36 1e91A8 ILE 11 HG13 -0.54 -0.04 -0.02 -0.04 1.21 0.57 1e91A8 ILE 11 HG23 -0.08 -0.02 -0.07 -0.04 0.93 0.73 1e91A8 ILE 11 HD13 -0.28 -0.01 -0.00 -0.04 0.88 0.55 1e91A8 SER 12 H 0.02 0.59 -0.23 -0.55 8.46 8.29 1e91A8 SER 12 HA 0.02 -0.01 0.38 -0.75 4.49 4.13 1e91A8 SER 12 HB2 0.05 -0.05 0.04 -0.04 3.95 3.95 1e91A8 SER 12 HB3 0.03 0.03 0.10 -0.04 3.93 4.04 1e91A8 TYR 13 H 0.16 0.35 -0.44 -0.55 8.29 7.80 1e91A8 TYR 13 HA 0.02 0.02 0.44 -0.75 4.56 4.30 1e91A8 TYR 13 HB2 -0.02 0.04 0.14 -0.04 3.06 3.18 1e91A8 TYR 13 HB3 -0.01 0.18 0.21 -0.04 2.98 3.32 1e91A8 TYR 13 HD2 0.06 0.01 0.01 -0.04 7.15 7.19 1e91A8 TYR 13 HE2 0.16 0.06 0.02 -0.04 6.85 7.04 1e91A8 VAL 14 H 0.12 0.48 -0.01 -0.55 8.24 8.29 1e91A8 VAL 14 HA -0.01 0.02 0.42 -0.75 4.13 3.81 1e91A8 VAL 14 HB 0.09 0.10 0.13 -0.04 2.12 2.39 1e91A8 VAL 14 HG13 0.24 -0.01 -0.05 -0.04 0.97 1.11 1e91A8 VAL 14 HG23 0.15 -0.01 0.02 -0.04 0.95 1.07 1e91A8 ASN 15 H 0.02 0.74 -0.12 -0.55 8.53 8.63 1e91A8 ASN 15 HA -0.01 0.01 0.42 -0.75 4.76 4.41 1e91A8 ASN 15 HB2 -0.01 0.03 0.05 -0.04 2.88 2.91 1e91A8 ASN 15 HB3 -0.00 0.05 0.14 -0.04 2.79 2.94 1e91A8 ASN 15 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.95 1e91A8 ASN 15 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 1e91A8 LYS 16 H -0.02 0.68 -0.14 -0.55 8.42 8.39 1e91A8 LYS 16 HA -0.04 0.01 0.43 -0.75 4.32 3.97 1e91A8 LYS 16 HB2 0.00 0.04 0.14 -0.04 1.87 2.00 1e91A8 LYS 16 HB3 -0.03 0.11 0.17 -0.04 1.79 2.00 1e91A8 LYS 16 HG2 -0.06 -0.04 -0.18 -0.04 1.46 1.14 1e91A8 LYS 16 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 1e91A8 LYS 16 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1e91A8 LYS 16 HD3 0.05 0.01 -0.03 -0.04 1.68 1.66 1e91A8 LYS 16 HE2 -0.02 -0.05 -0.08 -0.04 2.99 2.81 1e91A8 LYS 16 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.90 1e91A8 ILE 17 H -0.13 0.50 -0.23 -0.55 8.25 7.84 1e91A8 ILE 17 HA -0.15 -0.01 0.41 -0.75 4.18 3.67 1e91A8 ILE 17 HB -0.08 0.14 0.18 -0.04 1.89 2.09 1e91A8 ILE 17 HG12 -0.52 -0.09 0.04 -0.04 1.49 0.88 1e91A8 ILE 17 HG13 -0.57 0.35 0.14 -0.04 1.21 1.10 1e91A8 ILE 17 HG23 -0.15 -0.03 -0.05 -0.04 0.93 0.66 1e91A8 ILE 17 HD13 -1.03 -0.04 -0.09 -0.04 0.88 -0.32 1e91A8 LYS 18 H -0.03 0.48 -0.27 -0.55 8.42 8.05 1e91A8 LYS 18 HA -0.17 0.02 0.38 -0.75 4.32 3.79 1e91A8 LYS 18 HB2 -0.33 0.03 0.11 -0.04 1.87 1.64 1e91A8 LYS 18 HB3 -0.13 0.11 0.19 -0.04 1.79 1.91 1e91A8 LYS 18 HG2 -0.19 0.01 -0.27 -0.04 1.46 0.96 1e91A8 LYS 18 HG3 -0.51 -0.03 -0.02 -0.04 1.46 0.85 1e91A8 LYS 18 HD2 -0.14 0.01 -0.02 -0.04 1.69 1.50 1e91A8 LYS 18 HD3 -0.19 -0.02 -0.04 -0.04 1.68 1.39 1e91A8 LYS 18 HE2 -0.54 -0.02 -0.02 -0.04 2.99 2.37 1e91A8 LYS 18 HE3 -0.23 0.05 -0.03 -0.04 2.99 2.74 1e91A8 THR 19 H -0.07 0.59 -0.01 -0.55 8.28 8.23 1e91A8 THR 19 HA -0.08 0.00 0.35 -0.75 4.39 3.91 1e91A8 THR 19 HB -0.06 0.01 0.12 -0.04 4.32 4.34 1e91A8 THR 19 HG23 -0.06 0.02 0.04 -0.04 1.22 1.18 1e91A8 ARG 20 H -0.06 0.40 -0.55 -0.55 8.46 7.70 1e91A8 ARG 20 HA -0.19 0.00 0.48 -0.75 4.34 3.88 1e91A8 ARG 20 HB2 -0.14 0.05 0.10 -0.04 1.90 1.87 1e91A8 ARG 20 HB3 -0.02 0.11 0.20 -0.04 1.80 2.05 1e91A8 ARG 20 HG2 -0.34 -0.08 0.00 -0.04 1.67 1.22 1e91A8 ARG 20 HG3 -1.12 -0.00 -0.21 -0.04 1.67 0.30 1e91A8 ARG 20 HD2 -0.34 0.02 0.13 -0.04 3.22 2.98 1e91A8 ARG 20 HD3 -0.22 -0.02 0.04 -0.04 3.22 2.98 1e91A8 PHE 21 H 0.17 0.54 -0.08 -0.55 8.34 8.41 1e91A8 PHE 21 HA -0.16 0.08 0.76 -0.75 4.62 4.55 1e91A8 PHE 21 HB2 -0.05 0.10 0.19 -0.04 3.15 3.35 1e91A8 PHE 21 HB3 0.05 -0.00 0.30 -0.04 3.06 3.36 1e91A8 PHE 21 HD2 -0.03 0.12 0.11 -0.04 7.28 7.44 1e91A8 PHE 21 HE2 -0.33 0.00 0.03 -0.04 7.38 7.03 1e91A8 PHE 21 HZ -0.27 -0.01 0.01 -0.04 7.32 7.01 1e91A8 LEU 22 H -0.10 0.39 -0.64 -0.55 8.37 7.47 1e91A8 LEU 22 HA -0.05 0.10 0.31 -0.75 4.35 3.96 1e91A8 LEU 22 HB2 -0.09 -0.04 0.09 -0.04 1.64 1.55 1e91A8 LEU 22 HB3 -0.06 -0.05 -0.01 -0.04 1.64 1.48 1e91A8 LEU 22 HG -0.08 0.38 0.12 -0.04 1.64 2.01 1e91A8 LEU 22 HD13 -0.07 -0.03 0.06 -0.04 0.93 0.85 1e91A8 LEU 22 HD23 -0.07 0.01 -0.07 -0.04 0.89 0.72 1e91A8 ASP 23 H -0.15 0.12 -0.20 -0.55 8.40 7.61 1e91A8 ASP 23 HA -0.02 0.12 0.55 -0.75 4.63 4.52 1e91A8 ASP 23 HB2 -0.12 0.00 0.07 -0.04 2.71 2.63 1e91A8 ASP 23 HB3 -0.36 0.00 0.03 -0.04 2.70 2.33 1e91A8 HIS 24 H 0.01 0.05 -0.56 -0.55 8.41 7.37 1e91A8 HIS 24 HA 0.07 0.15 0.89 -0.75 4.63 4.99 1e91A8 HIS 24 HB2 0.41 0.01 0.24 -0.04 3.26 3.88 1e91A8 HIS 24 HB3 0.18 -0.09 0.16 -0.04 3.20 3.40 1e91A8 HIS 24 HD2 0.04 0.19 -0.35 -0.04 6.97 6.81 1e91A8 HIS 24 HE1 0.01 0.02 0.00 -0.04 7.75 7.73 1e91A8 PRO 25 HA 0.09 0.15 0.45 -0.51 4.44 4.62 1e91A8 PRO 25 HB2 0.07 -0.03 -0.03 -0.04 2.28 2.25 1e91A8 PRO 25 HB3 0.03 0.12 0.09 -0.04 2.02 2.22 1e91A8 PRO 25 HG2 0.06 -0.08 0.10 -0.04 2.03 2.06 1e91A8 PRO 25 HG3 0.04 0.09 0.06 -0.04 2.03 2.18 1e91A8 PRO 25 HD2 0.12 0.16 0.18 -0.04 3.68 4.10 1e91A8 PRO 25 HD3 0.07 0.29 -0.38 -0.04 3.65 3.59 1e91A8 GLU 26 H 0.08 0.23 -0.10 -0.55 8.60 8.26 1e91A8 GLU 26 HA 0.05 0.05 0.36 -0.75 4.29 3.99 1e91A8 GLU 26 HB2 0.01 0.02 0.04 -0.04 2.09 2.12 1e91A8 GLU 26 HB3 0.03 0.04 0.11 -0.04 1.99 2.13 1e91A8 GLU 26 HG2 0.04 -0.04 0.01 -0.04 2.34 2.31 1e91A8 GLU 26 HG3 0.00 0.05 -0.14 -0.04 2.34 2.21 1e91A8 ILE 27 H 0.04 0.23 -0.50 -0.55 8.25 7.47 1e91A8 ILE 27 HA -0.05 0.04 0.41 -0.75 4.18 3.82 1e91A8 ILE 27 HB -0.52 0.09 0.03 -0.04 1.89 1.46 1e91A8 ILE 27 HG12 0.08 -0.04 0.05 -0.04 1.49 1.53 1e91A8 ILE 27 HG13 0.14 0.03 0.12 -0.04 1.21 1.45 1e91A8 ILE 27 HG23 -0.48 -0.00 -0.03 -0.04 0.93 0.38 1e91A8 ILE 27 HD13 -0.03 0.00 0.01 -0.04 0.88 0.82 1e91A8 TYR 28 H 0.11 0.32 -0.13 -0.55 8.29 8.04 1e91A8 TYR 28 HA 0.03 0.01 0.34 -0.75 4.56 4.19 1e91A8 TYR 28 HB2 0.00 0.08 0.13 -0.04 3.06 3.23 1e91A8 TYR 28 HB3 0.02 0.14 0.18 -0.04 2.98 3.28 1e91A8 TYR 28 HD2 0.02 0.01 -0.09 -0.04 7.15 7.05 1e91A8 TYR 28 HE2 0.04 0.02 -0.02 -0.04 6.85 6.85 1e91A8 ARG 29 H 0.13 0.41 -0.19 -0.55 8.46 8.26 1e91A8 ARG 29 HA -0.07 0.03 0.38 -0.75 4.34 3.93 1e91A8 ARG 29 HB2 0.04 0.11 0.14 -0.04 1.90 2.15 1e91A8 ARG 29 HB3 0.01 -0.02 -0.02 -0.04 1.80 1.73 1e91A8 ARG 29 HG2 0.14 0.09 0.02 -0.04 1.67 1.87 1e91A8 ARG 29 HG3 0.06 -0.01 -0.01 -0.04 1.67 1.67 1e91A8 ARG 29 HD2 0.08 -0.03 -0.03 -0.04 3.22 3.20 1e91A8 ARG 29 HD3 0.11 0.01 -0.03 -0.04 3.22 3.28 1e91A8 SER 30 H 0.01 0.51 -0.06 -0.55 8.46 8.37 1e91A8 SER 30 HA -0.02 -0.00 0.37 -0.75 4.49 4.08 1e91A8 SER 30 HB2 -0.00 0.04 0.14 -0.04 3.95 4.09 1e91A8 SER 30 HB3 0.01 0.10 0.17 -0.04 3.93 4.17 1e91A8 PHE 31 H 0.10 0.66 -0.15 -0.55 8.34 8.39 1e91A8 PHE 31 HA -0.21 -0.02 0.38 -0.75 4.62 4.02 1e91A8 PHE 31 HB2 -0.05 0.01 0.10 -0.04 3.15 3.18 1e91A8 PHE 31 HB3 -0.10 0.19 0.16 -0.04 3.06 3.26 1e91A8 PHE 31 HD2 -0.41 0.03 0.01 -0.04 7.28 6.87 1e91A8 PHE 31 HE2 -0.49 -0.01 -0.05 -0.04 7.38 6.79 1e91A8 PHE 31 HZ 0.00 -0.00 -0.05 -0.04 7.32 7.22 1e91A8 LEU 32 H -0.15 0.57 -0.13 -0.55 8.37 8.11 1e91A8 LEU 32 HA -0.51 -0.04 0.42 -0.75 4.35 3.47 1e91A8 LEU 32 HB2 -0.16 0.17 0.17 -0.04 1.64 1.79 1e91A8 LEU 32 HB3 -0.11 -0.07 0.05 -0.04 1.64 1.47 1e91A8 LEU 32 HG -0.52 0.34 0.14 -0.04 1.64 1.55 1e91A8 LEU 32 HD13 -0.45 -0.02 -0.05 -0.04 0.93 0.37 1e91A8 LEU 32 HD23 -0.24 -0.03 0.01 -0.04 0.89 0.59 1e91A8 GLU 33 H -0.10 0.58 -0.25 -0.55 8.60 8.29 1e91A8 GLU 33 HA 0.01 -0.01 0.41 -0.75 4.29 3.94 1e91A8 GLU 33 HB2 -0.04 0.00 0.07 -0.04 2.09 2.08 1e91A8 GLU 33 HB3 -0.05 0.23 0.18 -0.04 1.99 2.31 1e91A8 GLU 33 HG2 -0.03 -0.01 -0.02 -0.04 2.34 2.24 1e91A8 GLU 33 HG3 -0.02 -0.03 -0.17 -0.04 2.34 2.08 1e91A8 ILE 34 H -0.15 0.52 -0.25 -0.55 8.25 7.83 1e91A8 ILE 34 HA -0.04 0.01 0.41 -0.75 4.18 3.81 1e91A8 ILE 34 HB -0.27 0.17 0.23 -0.04 1.89 1.99 1e91A8 ILE 34 HG12 -0.05 -0.07 -0.03 -0.04 1.49 1.29 1e91A8 ILE 34 HG13 -0.09 0.41 0.09 -0.04 1.21 1.58 1e91A8 ILE 34 HG23 -0.05 -0.03 -0.03 -0.04 0.93 0.79 1e91A8 ILE 34 HD13 -0.07 -0.05 -0.28 -0.04 0.88 0.44 1e91A8 LEU 35 H -0.36 0.54 0.02 -0.55 8.37 8.02 1e91A8 LEU 35 HA -0.04 -0.03 0.40 -0.75 4.35 3.92 1e91A8 LEU 35 HB2 -0.35 0.14 0.14 -0.04 1.64 1.53 1e91A8 LEU 35 HB3 -0.15 -0.04 0.03 -0.04 1.64 1.44 1e91A8 LEU 35 HG -0.83 0.09 0.07 -0.04 1.64 0.92 1e91A8 LEU 35 HD13 -0.62 -0.00 -0.03 -0.04 0.93 0.24 1e91A8 LEU 35 HD23 -0.06 -0.01 0.00 -0.04 0.89 0.77 1e91A8 HIS 36 H -0.04 0.60 -0.33 -0.55 8.41 8.09 1e91A8 HIS 36 HA -0.03 -0.03 0.40 -0.75 4.63 4.22 1e91A8 HIS 36 HB2 -0.09 0.26 0.23 -0.04 3.26 3.63 1e91A8 HIS 36 HB3 -0.04 -0.00 -0.01 -0.04 3.20 3.10 1e91A8 HIS 36 HD2 -0.08 0.00 -0.12 -0.04 6.97 6.73 1e91A8 HIS 36 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.67 1e91A8 THR 37 H 0.06 0.60 -0.21 -0.55 8.28 8.18 1e91A8 THR 37 HA 0.05 -0.01 0.41 -0.75 4.39 4.08 1e91A8 THR 37 HB 0.05 0.14 0.19 -0.04 4.32 4.66 1e91A8 THR 37 HG23 0.04 -0.04 -0.04 -0.04 1.22 1.14 1e91A8 TYR 38 H 0.15 0.42 -0.27 -0.55 8.29 8.04 1e91A8 TYR 38 HA 0.01 -0.00 0.36 -0.75 4.56 4.18 1e91A8 TYR 38 HB2 0.02 -0.06 0.08 -0.04 3.06 3.05 1e91A8 TYR 38 HB3 -0.01 0.22 0.22 -0.04 2.98 3.38 1e91A8 TYR 38 HD2 0.01 0.01 -0.08 -0.04 7.15 7.05 1e91A8 TYR 38 HE2 0.01 -0.01 0.02 -0.04 6.85 6.83 1e91A8 GLN 39 H 0.09 0.56 0.05 -0.55 8.47 8.62 1e91A8 GLN 39 HA -0.30 0.01 0.39 -0.75 4.36 3.70 1e91A8 GLN 39 HB2 -0.03 0.07 0.13 -0.04 2.15 2.28 1e91A8 GLN 39 HB3 -0.05 -0.02 -0.01 -0.04 2.02 1.91 1e91A8 GLN 39 HG2 0.16 0.05 0.09 -0.04 2.40 2.66 1e91A8 GLN 39 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.32 1e91A8 GLN 39 HE21 0.13 0.00 -0.01 -0.04 6.97 7.04 1e91A8 GLN 39 HE22 0.20 -0.01 -0.01 -0.04 7.69 7.83 1e91A8 LYS 40 H 0.03 0.64 -0.16 -0.55 8.42 8.37 1e91A8 LYS 40 HA 0.03 -0.03 0.37 -0.75 4.32 3.94 1e91A8 LYS 40 HB2 0.08 0.29 0.17 -0.04 1.87 2.37 1e91A8 LYS 40 HB3 0.02 0.04 0.10 -0.04 1.79 1.92 1e91A8 LYS 40 HG2 0.02 -0.06 -0.03 -0.04 1.46 1.35 1e91A8 LYS 40 HG3 0.04 -0.04 0.06 -0.04 1.46 1.48 1e91A8 LYS 40 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.59 1e91A8 LYS 40 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1e91A8 LYS 40 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.88 1e91A8 LYS 40 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 1e91A8 GLU 41 H -0.03 0.41 -0.20 -0.55 8.60 8.24 1e91A8 GLU 41 HA 0.00 0.04 0.43 -0.75 4.29 4.01 1e91A8 GLU 41 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 1e91A8 GLU 41 HB3 -0.03 0.04 0.07 -0.04 1.99 2.03 1e91A8 GLU 41 HG2 -0.01 -0.04 -0.30 -0.04 2.34 1.96 1e91A8 GLU 41 HG3 0.01 0.24 -0.06 -0.04 2.34 2.49 1e91A8 GLN 42 H -0.18 0.44 -0.17 -0.55 8.47 8.01 1e91A8 GLN 42 HA -0.13 -0.06 0.34 -0.75 4.36 3.76 1e91A8 GLN 42 HB2 -0.58 0.01 0.09 -0.04 2.15 1.63 1e91A8 GLN 42 HB3 -0.27 0.09 0.17 -0.04 2.02 1.96 1e91A8 GLN 42 HG2 -0.14 0.04 -0.17 -0.04 2.40 2.10 1e91A8 GLN 42 HG3 -0.17 -0.06 0.07 -0.04 2.39 2.19 1e91A8 GLN 42 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1e91A8 GLN 42 HE22 -0.05 0.01 0.00 -0.04 7.69 7.61 1e91A8 LEU 43 H -0.08 0.41 -0.35 -0.55 8.37 7.80 1e91A8 LEU 43 HA -0.14 -0.02 0.41 -0.75 4.35 3.84 1e91A8 LEU 43 HB2 0.03 -0.01 0.22 -0.04 1.64 1.85 1e91A8 LEU 43 HB3 -0.17 -0.04 0.06 -0.04 1.64 1.45 1e91A8 LEU 43 HG -0.06 0.28 0.08 -0.04 1.64 1.91 1e91A8 LEU 43 HD13 0.01 -0.03 -0.00 -0.04 0.93 0.86 1e91A8 LEU 43 HD23 -0.10 -0.02 -0.00 -0.04 0.89 0.73 1e91A8 HIS 44 H 0.17 0.04 0.10 -0.55 8.41 8.17 1e91A8 HIS 44 HA -0.01 0.17 0.32 -0.75 4.63 4.35 1e91A8 HIS 44 HB2 -0.01 -0.04 0.23 -0.04 3.26 3.41 1e91A8 HIS 44 HB3 -0.01 0.24 0.18 -0.04 3.20 3.56 1e91A8 HIS 44 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1e91A8 HIS 44 HE1 -0.01 -0.04 -0.06 -0.04 7.75 7.60 1e91A8 THR 45 H 0.09 0.18 0.16 -0.55 8.28 8.16 1e91A8 THR 45 HA -0.01 0.06 0.53 -0.75 4.39 4.22 1e91A8 THR 45 HB 0.01 -0.20 0.21 -0.04 4.32 4.30 1e91A8 THR 45 HG23 0.06 0.04 0.08 -0.04 1.22 1.35 1e91A8 LYS 46 H 0.00 0.01 0.11 -0.55 8.42 7.98 1e91A8 LYS 46 HA -0.00 0.04 0.43 -0.75 4.32 4.02 1e91A8 LYS 46 HB2 -0.00 -0.03 0.12 -0.04 1.87 1.91 1e91A8 LYS 46 HB3 0.00 0.01 0.02 -0.04 1.79 1.78 1e91A8 LYS 46 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.41 1e91A8 LYS 46 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1e91A8 LYS 46 HD2 -0.01 0.03 0.07 -0.04 1.69 1.74 1e91A8 LYS 46 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 1e91A8 LYS 46 HE2 -0.01 0.01 0.01 -0.04 2.99 2.97 1e91A8 LYS 46 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1e91A8 GLY 47 H 0.00 0.01 0.09 -0.55 8.43 7.98 1e91A8 GLY 47 HA2 0.02 0.12 0.46 -0.51 4.01 4.09 1e91A8 GLY 47 HA3 0.01 -0.10 0.39 -0.51 4.01 3.81 1e91A8 ARG 48 H 0.02 0.01 0.11 -0.55 8.46 8.05 1e91A8 ARG 48 HA 0.03 0.12 0.46 -0.75 4.34 4.20 1e91A8 ARG 48 HB2 0.05 -0.01 0.13 -0.04 1.90 2.03 1e91A8 ARG 48 HB3 0.05 0.06 0.03 -0.04 1.80 1.90 1e91A8 ARG 48 HG2 0.02 0.03 0.02 -0.04 1.67 1.70 1e91A8 ARG 48 HG3 0.02 -0.11 0.08 -0.04 1.67 1.61 1e91A8 ARG 48 HD2 0.03 -0.01 0.04 -0.04 3.22 3.24 1e91A8 ARG 48 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 1e91A8 PRO 49 HA 0.06 0.06 0.22 -0.51 4.44 4.27 1e91A8 PRO 49 HB2 0.09 -0.22 0.18 -0.04 2.28 2.29 1e91A8 PRO 49 HB3 0.05 0.20 0.10 -0.04 2.02 2.32 1e91A8 PRO 49 HG2 0.06 -0.03 -0.02 -0.04 2.03 2.00 1e91A8 PRO 49 HG3 0.05 0.09 0.08 -0.04 2.03 2.21 1e91A8 PRO 49 HD2 0.04 -0.00 0.16 -0.04 3.68 3.84 1e91A8 PRO 49 HD3 0.05 0.29 0.17 -0.04 3.65 4.12 1e91A8 PHE 50 H 0.14 0.08 0.09 -0.55 8.34 8.11 1e91A8 PHE 50 HA 0.01 -0.05 0.36 -0.75 4.62 4.18 1e91A8 PHE 50 HB2 0.00 -0.07 -0.19 -0.04 3.15 2.85 1e91A8 PHE 50 HB3 0.01 0.37 0.32 -0.04 3.06 3.71 1e91A8 PHE 50 HD2 0.00 0.01 0.07 -0.04 7.28 7.32 1e91A8 PHE 50 HE2 0.00 -0.02 0.01 -0.04 7.38 7.33 1e91A8 PHE 50 HZ 0.00 -0.03 0.00 -0.04 7.32 7.26 1e91A8 ARG 51 H -0.01 -0.01 0.02 -0.55 8.46 7.91 1e91A8 ARG 51 HA -0.06 -0.14 0.37 -0.75 4.34 3.75 1e91A8 ARG 51 HB2 -0.27 -0.07 -0.09 -0.04 1.90 1.43 1e91A8 ARG 51 HB3 -0.37 0.40 0.20 -0.04 1.80 1.98 1e91A8 ARG 51 HG2 -0.10 0.06 -0.25 -0.04 1.67 1.35 1e91A8 ARG 51 HG3 -0.09 -0.11 -0.07 -0.04 1.67 1.36 1e91A8 ARG 51 HD2 -0.17 -0.03 -0.03 -0.04 3.22 2.94 1e91A8 ARG 51 HD3 -0.19 0.06 -0.01 -0.04 3.22 3.04 1e91A8 GLY 52 H -0.00 -0.08 0.08 -0.55 8.43 7.88 1e91A8 GLY 52 HA2 0.01 0.17 0.20 -0.51 4.01 3.88 1e91A8 GLY 52 HA3 -0.00 0.14 0.51 -0.51 4.01 4.15 1e91A8 MET 53 H 0.04 0.13 0.18 -0.55 8.47 8.27 1e91A8 MET 53 HA 0.06 0.03 0.56 -0.75 4.52 4.42 1e91A8 MET 53 HB2 0.05 0.19 -0.17 -0.04 2.15 2.18 1e91A8 MET 53 HB3 0.07 0.07 -0.05 -0.04 2.03 2.08 1e91A8 MET 53 HG2 0.20 0.01 -0.11 -0.04 2.63 2.69 1e91A8 MET 53 HG3 0.09 -0.12 0.12 -0.04 2.56 2.61 1e91A8 MET 53 HE3 0.09 -0.03 -0.07 -0.04 2.10 2.05 1e91A8 SER 54 H 0.10 0.06 0.14 -0.55 8.46 8.22 1e91A8 SER 54 HA 0.44 0.25 0.50 -0.75 4.49 4.93 1e91A8 SER 54 HB2 0.09 -0.05 0.26 -0.04 3.95 4.20 1e91A8 SER 54 HB3 0.13 0.24 -0.04 -0.04 3.93 4.22 1e91A8 GLU 55 H -0.05 0.28 0.16 -0.55 8.60 8.44 1e91A8 GLU 55 HA -0.16 0.09 0.44 -0.75 4.29 3.90 1e91A8 GLU 55 HB2 -0.10 0.04 0.06 -0.04 2.09 2.04 1e91A8 GLU 55 HB3 -0.19 0.05 0.01 -0.04 1.99 1.83 1e91A8 GLU 55 HG2 -0.17 0.10 0.04 -0.04 2.34 2.27 1e91A8 GLU 55 HG3 -0.26 0.02 0.04 -0.04 2.34 2.10 1e91A8 GLU 56 H 0.00 0.06 -0.24 -0.55 8.60 7.88 1e91A8 GLU 56 HA 0.07 0.13 0.33 -0.75 4.29 4.07 1e91A8 GLU 56 HB2 0.03 0.10 -0.02 -0.04 2.09 2.16 1e91A8 GLU 56 HB3 0.02 0.05 0.06 -0.04 1.99 2.07 1e91A8 GLU 56 HG2 0.03 -0.18 -0.03 -0.04 2.34 2.11 1e91A8 GLU 56 HG3 0.04 0.02 -0.05 -0.04 2.34 2.31 1e91A8 GLU 57 H 0.05 0.03 -0.23 -0.55 8.60 7.90 1e91A8 GLU 57 HA 0.04 0.17 0.60 -0.75 4.29 4.34 1e91A8 GLU 57 HB2 0.04 0.04 0.09 -0.04 2.09 2.23 1e91A8 GLU 57 HB3 0.06 -0.00 0.15 -0.04 1.99 2.15 1e91A8 GLU 57 HG2 0.04 0.07 -0.03 -0.04 2.34 2.38 1e91A8 GLU 57 HG3 0.03 -0.05 -0.23 -0.04 2.34 2.05 1e91A8 VAL 58 H 0.05 0.39 0.06 -0.55 8.24 8.19 1e91A8 VAL 58 HA 0.05 0.04 0.34 -0.75 4.13 3.81 1e91A8 VAL 58 HB 0.03 -0.01 0.08 -0.04 2.12 2.18 1e91A8 VAL 58 HG13 0.18 -0.00 -0.14 -0.04 0.97 0.97 1e91A8 VAL 58 HG23 -0.05 0.01 0.01 -0.04 0.95 0.88 1e91A8 PHE 59 H 0.21 0.52 -0.20 -0.55 8.34 8.32 1e91A8 PHE 59 HA 0.44 0.01 0.35 -0.75 4.62 4.66 1e91A8 PHE 59 HB2 -0.10 -0.03 0.08 -0.04 3.15 3.06 1e91A8 PHE 59 HB3 -0.01 0.12 0.03 -0.04 3.06 3.17 1e91A8 PHE 59 HD2 0.03 0.01 -0.05 -0.04 7.28 7.22 1e91A8 PHE 59 HE2 0.05 -0.00 -0.05 -0.04 7.38 7.34 1e91A8 PHE 59 HZ 0.03 -0.00 -0.06 -0.04 7.32 7.25 1e91A8 THR 60 H 0.09 0.24 -0.51 -0.55 8.28 7.55 1e91A8 THR 60 HA -0.20 0.05 0.51 -0.75 4.39 4.00 1e91A8 THR 60 HB 0.01 0.07 0.24 -0.04 4.32 4.59 1e91A8 THR 60 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.08 1e91A8 GLU 61 H -0.00 0.77 0.11 -0.55 8.60 8.94 1e91A8 GLU 61 HA -0.04 0.04 0.38 -0.75 4.29 3.92 1e91A8 GLU 61 HB2 -0.01 0.03 0.08 -0.04 2.09 2.16 1e91A8 GLU 61 HB3 -0.02 0.01 0.08 -0.04 1.99 2.01 1e91A8 GLU 61 HG2 -0.02 -0.00 -0.03 -0.04 2.34 2.25 1e91A8 GLU 61 HG3 -0.04 -0.01 -0.10 -0.04 2.34 2.15 1e91A8 VAL 62 H -0.04 0.60 -0.19 -0.55 8.24 8.06 1e91A8 VAL 62 HA -0.23 0.01 0.43 -0.75 4.13 3.58 1e91A8 VAL 62 HB -0.06 0.10 0.08 -0.04 2.12 2.20 1e91A8 VAL 62 HG13 -0.82 -0.02 -0.12 -0.04 0.97 -0.03 1e91A8 VAL 62 HG23 -0.14 0.03 0.03 -0.04 0.95 0.83 1e91A8 ALA 63 H -0.17 0.39 -0.33 -0.55 8.40 7.75 1e91A8 ALA 63 HA -0.09 -0.03 0.27 -0.75 4.34 3.73 1e91A8 ALA 63 HB3 -0.32 0.05 0.11 -0.04 1.41 1.20 1e91A8 ASN 64 H -0.09 0.61 -0.29 -0.55 8.53 8.21 1e91A8 ASN 64 HA -0.02 -0.02 0.33 -0.75 4.76 4.29 1e91A8 ASN 64 HB2 -0.04 0.16 0.15 -0.04 2.88 3.11 1e91A8 ASN 64 HB3 -0.02 -0.06 0.01 -0.04 2.79 2.68 1e91A8 ASN 64 HD21 -0.03 -0.04 -0.03 -0.04 7.03 6.89 1e91A8 ASN 64 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.68 1e91A8 LEU 65 H -0.06 0.35 -0.36 -0.55 8.37 7.76 1e91A8 LEU 65 HA 0.03 0.02 0.48 -0.75 4.35 4.13 1e91A8 LEU 65 HB2 -0.12 0.14 0.26 -0.04 1.64 1.88 1e91A8 LEU 65 HB3 0.15 -0.04 0.02 -0.04 1.64 1.74 1e91A8 LEU 65 HG -0.02 0.02 0.01 -0.04 1.64 1.61 1e91A8 LEU 65 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.78 1e91A8 LEU 65 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 1e91A8 PHE 66 H 0.07 0.68 0.06 -0.55 8.34 8.60 1e91A8 PHE 66 HA 0.06 0.05 0.43 -0.75 4.62 4.41 1e91A8 PHE 66 HB2 -0.03 0.05 0.04 -0.04 3.15 3.17 1e91A8 PHE 66 HB3 0.03 -0.05 0.15 -0.04 3.06 3.15 1e91A8 PHE 66 HD2 -0.18 -0.10 -0.13 -0.04 7.28 6.84 1e91A8 PHE 66 HE2 -0.61 0.00 -0.05 -0.04 7.38 6.68 1e91A8 PHE 66 HZ -1.47 -0.01 -0.03 -0.04 7.32 5.77 1e91A8 ARG 67 H 0.13 0.54 -0.99 -0.55 8.46 7.59 1e91A8 ARG 67 HA 0.07 0.02 0.35 -0.75 4.34 4.03 1e91A8 ARG 67 HB2 0.04 0.24 0.11 -0.04 1.90 2.25 1e91A8 ARG 67 HB3 0.06 -0.01 0.13 -0.04 1.80 1.95 1e91A8 ARG 67 HG2 0.04 -0.05 -0.18 -0.04 1.67 1.44 1e91A8 ARG 67 HG3 0.03 -0.06 0.04 -0.04 1.67 1.64 1e91A8 ARG 67 HD2 0.03 -0.00 0.02 -0.04 3.22 3.22 1e91A8 ARG 67 HD3 0.02 -0.06 -0.00 -0.04 3.22 3.14 1e91A8 GLY 68 H 0.05 0.15 0.13 -0.55 8.43 8.22 1e91A8 GLY 68 HA2 0.04 0.17 0.58 -0.51 4.01 4.29 1e91A8 GLY 68 HA3 0.04 -0.00 0.44 -0.51 4.01 3.97 1e91A8 GLN 69 H 0.10 0.53 -1.03 -0.55 8.47 7.53 1e91A8 GLN 69 HA 0.02 0.07 0.54 -0.75 4.36 4.23 1e91A8 GLN 69 HB2 0.14 0.13 0.09 -0.04 2.15 2.47 1e91A8 GLN 69 HB3 -0.00 -0.14 0.21 -0.04 2.02 2.04 1e91A8 GLN 69 HG2 -0.12 0.00 0.02 -0.04 2.40 2.27 1e91A8 GLN 69 HG3 -0.12 -0.02 0.02 -0.04 2.39 2.22 1e91A8 GLN 69 HE21 0.38 -0.08 0.02 -0.04 6.97 7.25 1e91A8 GLN 69 HE22 0.16 0.07 0.06 -0.04 7.69 7.95 1e91A8 GLU 70 H 0.06 0.68 -0.43 -0.55 8.60 8.36 1e91A8 GLU 70 HA 0.12 0.07 0.32 -0.75 4.29 4.05 1e91A8 GLU 70 HB2 0.06 0.06 0.04 -0.04 2.09 2.21 1e91A8 GLU 70 HB3 0.08 -0.01 0.06 -0.04 1.99 2.08 1e91A8 GLU 70 HG2 0.07 0.01 -0.00 -0.04 2.34 2.37 1e91A8 GLU 70 HG3 0.06 0.01 -0.04 -0.04 2.34 2.32 1e91A8 ASP 71 H 0.06 0.10 -0.59 -0.55 8.40 7.42 1e91A8 ASP 71 HA 0.07 0.09 0.38 -0.75 4.63 4.42 1e91A8 ASP 71 HB2 0.04 0.04 0.02 -0.04 2.71 2.76 1e91A8 ASP 71 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 1e91A8 LEU 72 H 0.11 0.40 -0.14 -0.55 8.37 8.20 1e91A8 LEU 72 HA 0.23 0.09 0.50 -0.75 4.35 4.42 1e91A8 LEU 72 HB2 0.26 0.14 0.13 -0.04 1.64 2.13 1e91A8 LEU 72 HB3 0.25 -0.02 0.03 -0.04 1.64 1.85 1e91A8 LEU 72 HG -0.04 -0.04 0.05 -0.04 1.64 1.57 1e91A8 LEU 72 HD13 -0.49 0.02 0.03 -0.04 0.93 0.45 1e91A8 LEU 72 HD23 -0.04 0.00 -0.07 -0.04 0.89 0.74 1e91A8 LEU 73 H 0.25 0.26 -0.18 -0.55 8.37 8.16 1e91A8 LEU 73 HA 0.40 0.01 0.34 -0.75 4.35 4.34 1e91A8 LEU 73 HB2 0.19 0.02 0.14 -0.04 1.64 1.95 1e91A8 LEU 73 HB3 0.25 0.02 -0.06 -0.04 1.64 1.81 1e91A8 LEU 73 HG 0.07 0.02 -0.03 -0.04 1.64 1.67 1e91A8 LEU 73 HD13 0.24 -0.00 -0.01 -0.04 0.93 1.12 1e91A8 LEU 73 HD23 0.20 0.02 -0.11 -0.04 0.89 0.96 1e91A8 SER 74 H 0.18 0.41 -0.48 -0.55 8.46 8.02 1e91A8 SER 74 HA 0.12 0.02 0.36 -0.75 4.49 4.24 1e91A8 SER 74 HB2 0.10 0.03 0.10 -0.04 3.95 4.14 1e91A8 SER 74 HB3 0.11 0.19 0.11 -0.04 3.93 4.29 1e91A8 GLU 75 H 0.18 0.33 -0.29 -0.55 8.60 8.27 1e91A8 GLU 75 HA 0.09 0.07 0.50 -0.75 4.29 4.19 1e91A8 GLU 75 HB2 0.15 0.12 0.18 -0.04 2.09 2.50 1e91A8 GLU 75 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 1e91A8 GLU 75 HG2 0.12 -0.02 0.03 -0.04 2.34 2.42 1e91A8 GLU 75 HG3 0.17 0.14 0.13 -0.04 2.34 2.74 1e91A8 PHE 76 H 0.19 0.47 -0.03 -0.55 8.34 8.41 1e91A8 PHE 76 HA -0.42 0.00 0.38 -0.75 4.62 3.82 1e91A8 PHE 76 HB2 0.17 0.01 0.06 -0.04 3.15 3.35 1e91A8 PHE 76 HB3 0.16 0.10 0.11 -0.04 3.06 3.40 1e91A8 PHE 76 HD2 0.08 0.02 0.01 -0.04 7.28 7.34 1e91A8 PHE 76 HE2 0.10 -0.01 -0.11 -0.04 7.38 7.32 1e91A8 PHE 76 HZ 0.00 -0.07 -0.16 -0.04 7.32 7.05 1e91A8 GLY 77 H 0.13 0.60 -0.28 -0.55 8.43 8.32 1e91A8 GLY 77 HA2 -0.09 0.05 0.25 -0.51 4.01 3.72 1e91A8 GLY 77 HA3 -0.35 -0.05 0.40 -0.51 4.01 3.50 1e91A8 GLN 78 H 0.04 0.28 -0.35 -0.55 8.47 7.90 1e91A8 GLN 78 HA -0.01 0.00 0.35 -0.75 4.36 3.94 1e91A8 GLN 78 HB2 0.26 0.13 0.18 -0.04 2.15 2.68 1e91A8 GLN 78 HB3 0.03 -0.08 0.02 -0.04 2.02 1.96 1e91A8 GLN 78 HG2 0.03 -0.07 0.08 -0.04 2.40 2.40 1e91A8 GLN 78 HG3 0.07 0.38 0.30 -0.04 2.39 3.09 1e91A8 GLN 78 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.96 1e91A8 GLN 78 HE22 0.06 -0.05 -0.01 -0.04 7.69 7.64 1e91A8 PHE 79 H 0.38 0.23 -0.20 -0.55 8.34 8.19 1e91A8 PHE 79 HA -0.07 0.02 0.44 -0.75 4.62 4.25 1e91A8 PHE 79 HB2 -0.11 0.07 0.11 -0.04 3.15 3.18 1e91A8 PHE 79 HB3 -0.06 -0.06 -0.01 -0.04 3.06 2.88 1e91A8 PHE 79 HD2 -0.03 0.03 0.02 -0.04 7.28 7.25 1e91A8 PHE 79 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.30 1e91A8 PHE 79 HZ 0.02 -0.04 -0.10 -0.04 7.32 7.16 1e91A8 LEU 80 H -0.13 0.26 -0.13 -0.55 8.37 7.83 1e91A8 LEU 80 HA -0.17 -0.01 0.42 -0.75 4.35 3.83 1e91A8 LEU 80 HB2 -0.45 0.06 0.14 -0.04 1.64 1.34 1e91A8 LEU 80 HB3 -0.38 -0.11 -0.02 -0.04 1.64 1.09 1e91A8 LEU 80 HG -0.77 0.33 0.11 -0.04 1.64 1.27 1e91A8 LEU 80 HD13 -1.25 -0.05 -0.07 -0.04 0.93 -0.48 1e91A8 LEU 80 HD23 -0.32 -0.03 -0.01 -0.04 0.89 0.49 1e91A8 PRO 81 HA -0.10 0.20 0.44 -0.51 4.44 4.48 1e91A8 PRO 81 HB2 -0.07 -0.01 0.20 -0.04 2.28 2.36 1e91A8 PRO 81 HB3 -0.06 0.06 0.13 -0.04 2.02 2.11 1e91A8 PRO 81 HG2 -0.09 -0.07 0.06 -0.04 2.03 1.89 1e91A8 PRO 81 HG3 -0.05 0.01 0.10 -0.04 2.03 2.05 1e91A8 PRO 81 HD2 -0.15 -0.06 0.13 -0.04 3.68 3.57 1e91A8 PRO 81 HD3 -0.09 0.20 0.23 -0.04 3.65 3.95 1e91A8 GLU 82 H -0.18 0.69 -0.24 -0.55 8.60 8.32 1e91A8 GLU 82 HA -0.21 -0.12 0.25 -0.75 4.29 3.46 1e91A8 GLU 82 HB2 -0.20 -0.09 -0.12 -0.04 2.09 1.64 1e91A8 GLU 82 HB3 -0.31 0.06 0.01 -0.04 1.99 1.71 1e91A8 GLU 82 HG2 -0.10 -0.01 -0.17 -0.04 2.34 2.02 1e91A8 GLU 82 HG3 -0.12 -0.05 -0.08 -0.04 2.34 2.05 1e91A8 ALA 83 H -0.10 -0.02 0.15 -0.55 8.40 7.89 1e91A8 ALA 83 HA -0.05 0.24 0.91 -0.75 4.34 4.68 1e91A8 ALA 83 HB3 -0.04 -0.00 0.07 -0.04 1.41 1.39 1e91A8 LYS 84 H -0.04 0.08 0.14 -0.55 8.42 8.04 1e91A8 LYS 84 HA -0.01 0.10 0.62 -0.75 4.32 4.26 1e91A8 LYS 84 HB2 -0.01 -0.06 -0.00 -0.04 1.87 1.76 1e91A8 LYS 84 HB3 0.00 0.09 -0.03 -0.04 1.79 1.81 1e91A8 LYS 84 HG2 -0.02 0.00 -0.54 -0.04 1.46 0.86 1e91A8 LYS 84 HG3 -0.01 -0.03 -0.07 -0.04 1.46 1.30 1e91A8 LYS 84 HD2 -0.01 0.11 0.27 -0.04 1.69 2.02 1e91A8 LYS 84 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 1e91A8 LYS 84 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1e91A8 LYS 84 HE3 0.00 -0.00 0.04 -0.04 2.99 2.98 1e91A8 ARG 85 H 0.01 0.12 -0.00 -0.55 8.46 8.04 1e91A8 ARG 85 HA 0.07 0.12 0.24 -0.75 4.34 4.02 1e91A8 ARG 85 HB2 0.04 0.02 0.07 -0.04 1.90 1.98 1e91A8 ARG 85 HB3 0.07 0.04 0.04 -0.04 1.80 1.91 1e91A8 ARG 85 HG2 0.05 0.03 -0.02 -0.04 1.67 1.69 1e91A8 ARG 85 HG3 0.07 0.02 -0.06 -0.04 1.67 1.66 1e91A8 ARG 85 HD2 0.01 0.06 -0.08 -0.04 3.22 3.17 1e91A8 ARG 85 HD3 0.00 -0.15 -0.07 -0.04 3.22 2.96