============================================================================= 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 -4.896 13.730 -1.160 -99.200 -91.000 TYR 13 0.840 -6.138 -0.369 -2.431 -99.200 -91.000 PHE 21 1.000 -9.854 -7.030 4.535 -99.200 -91.000 HIS 24 0.900 -11.310 -10.974 10.393 -99.200 -91.000 TYR 28 0.840 -6.552 1.011 8.065 -99.200 -91.000 PHE 31 1.000 -2.947 -1.483 1.977 -99.200 -91.000 HIS 36 0.900 3.924 4.044 7.547 -99.200 -91.000 TYR 38 0.840 8.542 1.431 -2.048 -99.200 -91.000 HIS 44 0.900 15.796 7.509 6.517 -99.200 -91.000 PHE 50 1.000 14.184 -6.259 3.631 -99.200 -91.000 PHE 59 1.000 1.584 -7.706 -7.218 -99.200 -91.000 PHE 66 1.000 -5.967 -5.728 0.801 -99.200 -91.000 PHE 76 1.000 -0.216 -2.448 -3.789 -99.200 -91.000 PHE 79 1.000 -3.216 3.329 -6.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1e91A17 GLU 1 HA 0.01 -0.05 0.11 -0.75 4.29 3.61 1e91A17 GLU 1 HB2 0.01 0.01 0.06 -0.04 2.09 2.14 1e91A17 GLU 1 HB3 0.02 0.01 0.13 -0.04 1.99 2.11 1e91A17 GLU 1 HG2 0.01 0.03 0.05 -0.04 2.34 2.40 1e91A17 GLU 1 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 1e91A17 SER 2 H 0.02 0.06 0.07 -0.55 8.46 8.06 1e91A17 SER 2 HA 0.02 -0.04 0.42 -0.75 4.49 4.13 1e91A17 SER 2 HB2 0.03 -0.02 0.03 -0.04 3.95 3.96 1e91A17 SER 2 HB3 0.02 -0.01 0.12 -0.04 3.93 4.01 1e91A17 ASP 3 H 0.04 0.04 0.15 -0.55 8.40 8.08 1e91A17 ASP 3 HA 0.09 -0.10 0.44 -0.75 4.63 4.30 1e91A17 ASP 3 HB2 0.12 -0.05 -0.10 -0.04 2.71 2.64 1e91A17 ASP 3 HB3 0.09 0.25 0.07 -0.04 2.70 3.08 1e91A17 SER 4 H 0.09 0.04 0.14 -0.55 8.46 8.18 1e91A17 SER 4 HA 0.05 0.21 0.45 -0.75 4.49 4.45 1e91A17 SER 4 HB2 0.11 -0.21 0.08 -0.04 3.95 3.89 1e91A17 SER 4 HB3 0.05 0.04 0.13 -0.04 3.93 4.10 1e91A17 VAL 5 H 0.04 0.24 0.19 -0.55 8.24 8.17 1e91A17 VAL 5 HA 0.05 0.14 0.39 -0.75 4.13 3.96 1e91A17 VAL 5 HB 0.02 -0.04 0.12 -0.04 2.12 2.18 1e91A17 VAL 5 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1e91A17 VAL 5 HG23 0.02 0.05 0.08 -0.04 0.95 1.05 1e91A17 GLU 6 H 0.04 0.10 -0.14 -0.55 8.60 8.06 1e91A17 GLU 6 HA 0.00 0.12 0.35 -0.75 4.29 4.01 1e91A17 GLU 6 HB2 0.05 -0.04 0.01 -0.04 2.09 2.08 1e91A17 GLU 6 HB3 -0.01 0.08 -0.00 -0.04 1.99 2.02 1e91A17 GLU 6 HG2 -0.08 0.07 0.02 -0.04 2.34 2.31 1e91A17 GLU 6 HG3 -0.01 -0.09 0.07 -0.04 2.34 2.27 1e91A17 PHE 7 H 0.21 0.10 -0.41 -0.55 8.34 7.68 1e91A17 PHE 7 HA 0.07 0.08 0.39 -0.75 4.62 4.41 1e91A17 PHE 7 HB2 0.04 -0.04 0.11 -0.04 3.15 3.22 1e91A17 PHE 7 HB3 0.04 0.19 0.15 -0.04 3.06 3.39 1e91A17 PHE 7 HD2 0.05 -0.00 0.03 -0.04 7.28 7.31 1e91A17 PHE 7 HE2 0.04 0.02 -0.02 -0.04 7.38 7.38 1e91A17 PHE 7 HZ 0.04 0.02 -0.02 -0.04 7.32 7.32 1e91A17 ASN 8 H 0.08 0.44 -0.07 -0.55 8.53 8.43 1e91A17 ASN 8 HA -0.29 0.01 0.43 -0.75 4.76 4.16 1e91A17 ASN 8 HB2 -0.06 -0.00 0.06 -0.04 2.88 2.85 1e91A17 ASN 8 HB3 0.02 0.12 0.10 -0.04 2.79 2.99 1e91A17 ASN 8 HD21 0.03 0.06 -0.05 -0.04 7.03 7.02 1e91A17 ASN 8 HD22 0.02 -0.02 -0.11 -0.04 7.74 7.59 1e91A17 ASN 9 H 0.06 0.43 -0.40 -0.55 8.53 8.07 1e91A17 ASN 9 HA 0.10 -0.01 0.34 -0.75 4.76 4.44 1e91A17 ASN 9 HB2 0.05 0.18 0.05 -0.04 2.88 3.13 1e91A17 ASN 9 HB3 0.10 0.19 0.18 -0.04 2.79 3.22 1e91A17 ASN 9 HD21 -0.01 -0.05 -0.11 -0.04 7.03 6.82 1e91A17 ASN 9 HD22 -0.00 0.01 -0.05 -0.04 7.74 7.66 1e91A17 ALA 10 H 0.15 0.49 -0.31 -0.55 8.40 8.18 1e91A17 ALA 10 HA 0.33 0.05 0.50 -0.75 4.34 4.47 1e91A17 ALA 10 HB3 0.26 0.04 0.10 -0.04 1.41 1.77 1e91A17 ILE 11 H -0.04 0.47 -0.02 -0.55 8.25 8.11 1e91A17 ILE 11 HA 0.02 -0.01 0.38 -0.75 4.18 3.82 1e91A17 ILE 11 HB -0.12 0.11 0.15 -0.04 1.89 1.99 1e91A17 ILE 11 HG12 -0.49 0.37 0.14 -0.04 1.49 1.47 1e91A17 ILE 11 HG13 -0.58 -0.05 -0.02 -0.04 1.21 0.53 1e91A17 ILE 11 HG23 -0.06 -0.02 -0.02 -0.04 0.93 0.79 1e91A17 ILE 11 HD13 -0.19 -0.02 0.01 -0.04 0.88 0.64 1e91A17 SER 12 H 0.05 0.68 -0.22 -0.55 8.46 8.42 1e91A17 SER 12 HA 0.04 -0.03 0.37 -0.75 4.49 4.13 1e91A17 SER 12 HB2 0.07 -0.06 0.03 -0.04 3.95 3.95 1e91A17 SER 12 HB3 0.05 0.02 0.08 -0.04 3.93 4.04 1e91A17 TYR 13 H 0.22 0.37 -0.41 -0.55 8.29 7.92 1e91A17 TYR 13 HA 0.04 0.01 0.45 -0.75 4.56 4.30 1e91A17 TYR 13 HB2 0.02 0.08 0.14 -0.04 3.06 3.26 1e91A17 TYR 13 HB3 0.04 0.11 0.18 -0.04 2.98 3.27 1e91A17 TYR 13 HD2 0.03 0.01 0.02 -0.04 7.15 7.16 1e91A17 TYR 13 HE2 0.04 -0.03 0.03 -0.04 6.85 6.85 1e91A17 VAL 14 H 0.16 0.50 0.00 -0.55 8.24 8.35 1e91A17 VAL 14 HA 0.05 0.02 0.37 -0.75 4.13 3.82 1e91A17 VAL 14 HB 0.12 0.08 0.12 -0.04 2.12 2.40 1e91A17 VAL 14 HG13 0.29 -0.02 -0.03 -0.04 0.97 1.17 1e91A17 VAL 14 HG23 0.18 0.05 0.02 -0.04 0.95 1.15 1e91A17 ASN 15 H 0.06 0.68 -0.14 -0.55 8.53 8.58 1e91A17 ASN 15 HA -0.00 0.01 0.40 -0.75 4.76 4.42 1e91A17 ASN 15 HB2 0.02 0.07 0.09 -0.04 2.88 3.02 1e91A17 ASN 15 HB3 0.02 0.04 0.15 -0.04 2.79 2.96 1e91A17 ASN 15 HD21 -0.00 0.01 -0.02 -0.04 7.03 6.97 1e91A17 ASN 15 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 1e91A17 LYS 16 H 0.02 0.59 -0.03 -0.55 8.42 8.45 1e91A17 LYS 16 HA -0.02 -0.02 0.36 -0.75 4.32 3.89 1e91A17 LYS 16 HB2 0.03 0.04 0.16 -0.04 1.87 2.06 1e91A17 LYS 16 HB3 0.02 0.11 0.15 -0.04 1.79 2.03 1e91A17 LYS 16 HG2 -0.04 -0.03 -0.13 -0.04 1.46 1.22 1e91A17 LYS 16 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.41 1e91A17 LYS 16 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 1e91A17 LYS 16 HD3 0.07 0.01 -0.03 -0.04 1.68 1.68 1e91A17 LYS 16 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.84 1e91A17 LYS 16 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1e91A17 ILE 17 H -0.08 0.51 -0.40 -0.55 8.25 7.73 1e91A17 ILE 17 HA -0.07 -0.03 0.41 -0.75 4.18 3.74 1e91A17 ILE 17 HB -0.08 0.17 0.16 -0.04 1.89 2.10 1e91A17 ILE 17 HG12 -0.42 -0.11 0.02 -0.04 1.49 0.95 1e91A17 ILE 17 HG13 -0.51 0.29 0.10 -0.04 1.21 1.05 1e91A17 ILE 17 HG23 -0.08 -0.03 -0.12 -0.04 0.93 0.67 1e91A17 ILE 17 HD13 -1.46 -0.04 -0.11 -0.04 0.88 -0.78 1e91A17 LYS 18 H -0.02 0.51 -0.19 -0.55 8.42 8.17 1e91A17 LYS 18 HA -0.18 -0.01 0.38 -0.75 4.32 3.76 1e91A17 LYS 18 HB2 -0.43 0.02 0.14 -0.04 1.87 1.55 1e91A17 LYS 18 HB3 -0.15 0.14 0.26 -0.04 1.79 2.00 1e91A17 LYS 18 HG2 -0.20 0.01 -0.30 -0.04 1.46 0.92 1e91A17 LYS 18 HG3 -0.55 -0.04 -0.02 -0.04 1.46 0.81 1e91A17 LYS 18 HD2 -0.14 -0.00 -0.01 -0.04 1.69 1.49 1e91A17 LYS 18 HD3 -0.18 -0.02 -0.04 -0.04 1.68 1.39 1e91A17 LYS 18 HE2 -0.31 0.05 -0.02 -0.04 2.99 2.67 1e91A17 LYS 18 HE3 -0.12 -0.03 -0.03 -0.04 2.99 2.78 1e91A17 THR 19 H -0.07 0.61 0.04 -0.55 8.28 8.31 1e91A17 THR 19 HA -0.06 0.00 0.34 -0.75 4.39 3.92 1e91A17 THR 19 HB -0.05 -0.02 0.07 -0.04 4.32 4.28 1e91A17 THR 19 HG23 -0.05 0.04 0.01 -0.04 1.22 1.17 1e91A17 ARG 20 H -0.05 0.43 -0.52 -0.55 8.46 7.77 1e91A17 ARG 20 HA -0.18 -0.00 0.47 -0.75 4.34 3.87 1e91A17 ARG 20 HB2 -0.17 0.03 0.12 -0.04 1.90 1.83 1e91A17 ARG 20 HB3 -0.08 0.12 0.21 -0.04 1.80 2.02 1e91A17 ARG 20 HG2 -0.54 -0.07 0.00 -0.04 1.67 1.02 1e91A17 ARG 20 HG3 -1.34 -0.00 -0.24 -0.04 1.67 0.04 1e91A17 ARG 20 HD2 -0.33 0.01 0.12 -0.04 3.22 2.98 1e91A17 ARG 20 HD3 -0.26 -0.02 0.04 -0.04 3.22 2.94 1e91A17 PHE 21 H 0.19 0.56 -0.05 -0.55 8.34 8.50 1e91A17 PHE 21 HA -0.01 0.06 0.72 -0.75 4.62 4.63 1e91A17 PHE 21 HB2 0.00 0.08 0.17 -0.04 3.15 3.37 1e91A17 PHE 21 HB3 0.07 0.00 0.26 -0.04 3.06 3.35 1e91A17 PHE 21 HD2 -0.07 0.19 0.12 -0.04 7.28 7.48 1e91A17 PHE 21 HE2 -0.43 0.00 0.02 -0.04 7.38 6.94 1e91A17 PHE 21 HZ -0.44 -0.01 0.00 -0.04 7.32 6.83 1e91A17 LEU 22 H -0.03 0.40 -0.75 -0.55 8.37 7.44 1e91A17 LEU 22 HA -0.02 0.07 0.29 -0.75 4.35 3.94 1e91A17 LEU 22 HB2 -0.06 -0.00 0.07 -0.04 1.64 1.61 1e91A17 LEU 22 HB3 -0.05 -0.06 -0.01 -0.04 1.64 1.49 1e91A17 LEU 22 HG -0.06 0.25 0.14 -0.04 1.64 1.93 1e91A17 LEU 22 HD13 -0.05 -0.01 0.06 -0.04 0.93 0.88 1e91A17 LEU 22 HD23 -0.06 -0.05 -0.09 -0.04 0.89 0.65 1e91A17 ASP 23 H -0.06 0.10 -0.31 -0.55 8.40 7.59 1e91A17 ASP 23 HA -0.11 0.10 0.52 -0.75 4.63 4.39 1e91A17 ASP 23 HB2 -0.15 0.01 0.08 -0.04 2.71 2.61 1e91A17 ASP 23 HB3 -0.30 -0.02 0.06 -0.04 2.70 2.40 1e91A17 HIS 24 H 0.07 0.05 -0.26 -0.55 8.41 7.71 1e91A17 HIS 24 HA 0.06 0.17 0.88 -0.75 4.63 4.98 1e91A17 HIS 24 HB2 0.27 0.02 0.23 -0.04 3.26 3.74 1e91A17 HIS 24 HB3 0.11 -0.10 0.15 -0.04 3.20 3.32 1e91A17 HIS 24 HD2 0.08 0.02 0.03 -0.04 6.97 7.05 1e91A17 HIS 24 HE1 0.03 0.01 -0.01 -0.04 7.75 7.73 1e91A17 PRO 25 HA 0.10 0.15 0.40 -0.51 4.44 4.58 1e91A17 PRO 25 HB2 0.07 -0.03 -0.03 -0.04 2.28 2.25 1e91A17 PRO 25 HB3 0.04 0.10 0.09 -0.04 2.02 2.22 1e91A17 PRO 25 HG2 0.06 -0.09 0.11 -0.04 2.03 2.07 1e91A17 PRO 25 HG3 0.03 0.09 0.08 -0.04 2.03 2.18 1e91A17 PRO 25 HD2 0.07 0.15 0.29 -0.04 3.68 4.15 1e91A17 PRO 25 HD3 0.02 0.34 -0.26 -0.04 3.65 3.71 1e91A17 GLU 26 H 0.10 0.21 -0.18 -0.55 8.60 8.18 1e91A17 GLU 26 HA 0.05 0.03 0.35 -0.75 4.29 3.96 1e91A17 GLU 26 HB2 0.02 0.02 0.04 -0.04 2.09 2.13 1e91A17 GLU 26 HB3 0.05 0.04 0.10 -0.04 1.99 2.13 1e91A17 GLU 26 HG2 0.12 -0.06 -0.02 -0.04 2.34 2.34 1e91A17 GLU 26 HG3 0.03 0.06 -0.16 -0.04 2.34 2.23 1e91A17 ILE 27 H 0.06 0.33 -0.52 -0.55 8.25 7.57 1e91A17 ILE 27 HA -0.09 0.03 0.42 -0.75 4.18 3.79 1e91A17 ILE 27 HB -0.36 0.11 0.12 -0.04 1.89 1.72 1e91A17 ILE 27 HG12 0.09 -0.04 0.10 -0.04 1.49 1.60 1e91A17 ILE 27 HG13 0.17 -0.00 0.12 -0.04 1.21 1.46 1e91A17 ILE 27 HG23 -0.84 -0.01 -0.02 -0.04 0.93 0.01 1e91A17 ILE 27 HD13 -0.08 -0.00 0.02 -0.04 0.88 0.78 1e91A17 TYR 28 H 0.12 0.33 -0.06 -0.55 8.29 8.13 1e91A17 TYR 28 HA 0.02 0.02 0.35 -0.75 4.56 4.20 1e91A17 TYR 28 HB2 0.03 0.07 0.11 -0.04 3.06 3.23 1e91A17 TYR 28 HB3 0.03 0.10 0.17 -0.04 2.98 3.23 1e91A17 TYR 28 HD2 0.04 0.01 -0.07 -0.04 7.15 7.08 1e91A17 TYR 28 HE2 0.05 0.02 -0.02 -0.04 6.85 6.86 1e91A17 ARG 29 H 0.11 0.42 -0.15 -0.55 8.46 8.28 1e91A17 ARG 29 HA -0.11 0.02 0.36 -0.75 4.34 3.86 1e91A17 ARG 29 HB2 0.02 0.10 0.13 -0.04 1.90 2.10 1e91A17 ARG 29 HB3 -0.02 -0.01 -0.03 -0.04 1.80 1.70 1e91A17 ARG 29 HG2 0.04 -0.01 -0.02 -0.04 1.67 1.64 1e91A17 ARG 29 HG3 0.03 -0.01 0.01 -0.04 1.67 1.65 1e91A17 ARG 29 HD2 0.22 -0.13 -0.03 -0.04 3.22 3.24 1e91A17 ARG 29 HD3 0.13 0.23 -0.09 -0.04 3.22 3.45 1e91A17 SER 30 H -0.02 0.55 -0.10 -0.55 8.46 8.35 1e91A17 SER 30 HA -0.05 -0.01 0.37 -0.75 4.49 4.04 1e91A17 SER 30 HB2 -0.03 0.11 0.18 -0.04 3.95 4.18 1e91A17 SER 30 HB3 -0.04 -0.04 0.02 -0.04 3.93 3.83 1e91A17 PHE 31 H 0.04 0.61 -0.14 -0.55 8.34 8.30 1e91A17 PHE 31 HA -0.26 -0.02 0.37 -0.75 4.62 3.96 1e91A17 PHE 31 HB2 -0.21 0.02 0.12 -0.04 3.15 3.04 1e91A17 PHE 31 HB3 -0.20 0.18 0.17 -0.04 3.06 3.17 1e91A17 PHE 31 HD2 -0.42 0.02 0.01 -0.04 7.28 6.85 1e91A17 PHE 31 HE2 -0.50 -0.01 -0.05 -0.04 7.38 6.78 1e91A17 PHE 31 HZ -0.12 -0.00 -0.06 -0.04 7.32 7.10 1e91A17 LEU 32 H -0.18 0.56 -0.16 -0.55 8.37 8.04 1e91A17 LEU 32 HA -0.48 -0.02 0.43 -0.75 4.35 3.53 1e91A17 LEU 32 HB2 -0.18 0.15 0.16 -0.04 1.64 1.73 1e91A17 LEU 32 HB3 -0.10 -0.07 0.04 -0.04 1.64 1.47 1e91A17 LEU 32 HG -0.57 0.41 0.13 -0.04 1.64 1.56 1e91A17 LEU 32 HD13 -0.67 -0.03 -0.05 -0.04 0.93 0.14 1e91A17 LEU 32 HD23 -0.28 -0.03 -0.01 -0.04 0.89 0.53 1e91A17 GLU 33 H -0.12 0.67 -0.10 -0.55 8.60 8.50 1e91A17 GLU 33 HA -0.02 -0.01 0.40 -0.75 4.29 3.90 1e91A17 GLU 33 HB2 -0.07 0.16 0.14 -0.04 2.09 2.27 1e91A17 GLU 33 HB3 -0.06 -0.06 0.04 -0.04 1.99 1.86 1e91A17 GLU 33 HG2 -0.07 0.37 0.02 -0.04 2.34 2.61 1e91A17 GLU 33 HG3 -0.06 -0.06 -0.06 -0.04 2.34 2.12 1e91A17 ILE 34 H -0.16 0.54 -0.32 -0.55 8.25 7.76 1e91A17 ILE 34 HA -0.07 0.01 0.41 -0.75 4.18 3.78 1e91A17 ILE 34 HB -0.29 0.23 0.24 -0.04 1.89 2.03 1e91A17 ILE 34 HG12 -0.07 -0.08 -0.04 -0.04 1.49 1.26 1e91A17 ILE 34 HG13 -0.11 0.42 0.03 -0.04 1.21 1.51 1e91A17 ILE 34 HG23 -0.08 -0.05 -0.02 -0.04 0.93 0.73 1e91A17 ILE 34 HD13 -0.09 -0.06 -0.32 -0.04 0.88 0.37 1e91A17 LEU 35 H -0.37 0.54 0.06 -0.55 8.37 8.06 1e91A17 LEU 35 HA -0.05 -0.01 0.41 -0.75 4.35 3.94 1e91A17 LEU 35 HB2 -0.39 0.11 0.15 -0.04 1.64 1.47 1e91A17 LEU 35 HB3 -0.17 -0.04 0.04 -0.04 1.64 1.43 1e91A17 LEU 35 HG -0.75 0.07 0.10 -0.04 1.64 1.02 1e91A17 LEU 35 HD13 -0.70 -0.00 -0.02 -0.04 0.93 0.17 1e91A17 LEU 35 HD23 -0.08 -0.01 0.01 -0.04 0.89 0.77 1e91A17 HIS 36 H -0.08 0.60 -0.32 -0.55 8.41 8.07 1e91A17 HIS 36 HA -0.06 -0.03 0.41 -0.75 4.63 4.19 1e91A17 HIS 36 HB2 -0.12 0.28 0.21 -0.04 3.26 3.59 1e91A17 HIS 36 HB3 -0.08 -0.01 -0.03 -0.04 3.20 3.04 1e91A17 HIS 36 HD2 -0.11 -0.01 -0.13 -0.04 6.97 6.67 1e91A17 HIS 36 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.65 1e91A17 THR 37 H 0.02 0.67 -0.15 -0.55 8.28 8.27 1e91A17 THR 37 HA -0.03 -0.01 0.40 -0.75 4.39 3.99 1e91A17 THR 37 HB 0.01 0.12 0.20 -0.04 4.32 4.61 1e91A17 THR 37 HG23 -0.09 -0.04 -0.04 -0.04 1.22 1.01 1e91A17 TYR 38 H 0.13 0.42 -0.26 -0.55 8.29 8.03 1e91A17 TYR 38 HA 0.02 -0.00 0.37 -0.75 4.56 4.19 1e91A17 TYR 38 HB2 0.03 -0.05 0.08 -0.04 3.06 3.08 1e91A17 TYR 38 HB3 -0.01 0.17 0.18 -0.04 2.98 3.28 1e91A17 TYR 38 HD2 0.03 0.01 -0.10 -0.04 7.15 7.05 1e91A17 TYR 38 HE2 0.03 0.00 -0.03 -0.04 6.85 6.81 1e91A17 GLN 39 H 0.04 0.62 0.03 -0.55 8.47 8.60 1e91A17 GLN 39 HA -0.33 0.00 0.39 -0.75 4.36 3.66 1e91A17 GLN 39 HB2 -0.04 -0.03 0.10 -0.04 2.15 2.14 1e91A17 GLN 39 HB3 -0.07 0.09 0.19 -0.04 2.02 2.18 1e91A17 GLN 39 HG2 -0.08 -0.03 -0.04 -0.04 2.40 2.20 1e91A17 GLN 39 HG3 -0.07 0.05 -0.40 -0.04 2.39 1.93 1e91A17 GLN 39 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 1e91A17 GLN 39 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 1e91A17 LYS 40 H -0.04 0.73 -0.05 -0.55 8.42 8.51 1e91A17 LYS 40 HA -0.10 -0.02 0.39 -0.75 4.32 3.83 1e91A17 LYS 40 HB2 -0.05 0.08 0.13 -0.04 1.87 1.99 1e91A17 LYS 40 HB3 -0.07 -0.02 0.02 -0.04 1.79 1.67 1e91A17 LYS 40 HG2 0.04 -0.07 0.05 -0.04 1.46 1.44 1e91A17 LYS 40 HG3 0.14 0.20 0.12 -0.04 1.46 1.88 1e91A17 LYS 40 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.56 1e91A17 LYS 40 HD3 -0.10 -0.06 -0.03 -0.04 1.68 1.44 1e91A17 LYS 40 HE2 -0.09 -0.06 -0.09 -0.04 2.99 2.72 1e91A17 LYS 40 HE3 0.01 -0.05 -0.54 -0.04 2.99 2.36 1e91A17 GLU 41 H -0.12 0.37 -0.24 -0.55 8.60 8.07 1e91A17 GLU 41 HA -0.15 0.14 0.47 -0.75 4.29 3.99 1e91A17 GLU 41 HB2 -0.05 0.10 0.10 -0.04 2.09 2.20 1e91A17 GLU 41 HB3 -0.01 -0.08 -0.02 -0.04 1.99 1.84 1e91A17 GLU 41 HG2 -0.05 -0.02 0.00 -0.04 2.34 2.23 1e91A17 GLU 41 HG3 -0.07 0.13 0.11 -0.04 2.34 2.46 1e91A17 GLN 42 H -0.26 0.43 -0.24 -0.55 8.47 7.85 1e91A17 GLN 42 HA -0.17 -0.04 0.34 -0.75 4.36 3.74 1e91A17 GLN 42 HB2 -0.69 0.03 0.08 -0.04 2.15 1.53 1e91A17 GLN 42 HB3 -0.35 0.10 0.18 -0.04 2.02 1.91 1e91A17 GLN 42 HG2 -0.15 0.02 -0.19 -0.04 2.40 2.05 1e91A17 GLN 42 HG3 -0.18 -0.06 0.03 -0.04 2.39 2.14 1e91A17 GLN 42 HE21 0.03 -0.04 -0.03 -0.04 6.97 6.90 1e91A17 GLN 42 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.59 1e91A17 LEU 43 H -0.22 0.57 -0.23 -0.55 8.37 7.94 1e91A17 LEU 43 HA -0.08 -0.07 0.37 -0.75 4.35 3.82 1e91A17 LEU 43 HB2 -0.37 0.26 0.16 -0.04 1.64 1.64 1e91A17 LEU 43 HB3 -0.04 -0.11 0.04 -0.04 1.64 1.49 1e91A17 LEU 43 HG -0.13 0.32 0.04 -0.04 1.64 1.83 1e91A17 LEU 43 HD13 -0.04 -0.03 -0.01 -0.04 0.93 0.81 1e91A17 LEU 43 HD23 -0.04 -0.04 0.01 -0.04 0.89 0.79 1e91A17 HIS 44 H -0.37 0.40 -0.35 -0.55 8.41 7.55 1e91A17 HIS 44 HA -0.02 0.02 0.48 -0.75 4.63 4.36 1e91A17 HIS 44 HB2 -0.01 -0.08 -0.01 -0.04 3.26 3.12 1e91A17 HIS 44 HB3 -0.01 0.14 -0.01 -0.04 3.20 3.27 1e91A17 HIS 44 HD2 -0.01 -0.00 -0.15 -0.04 6.97 6.76 1e91A17 HIS 44 HE1 -0.02 0.04 0.05 -0.04 7.75 7.78 1e91A17 THR 45 H 0.08 0.12 0.08 -0.55 8.28 8.00 1e91A17 THR 45 HA 0.04 0.18 0.52 -0.75 4.39 4.37 1e91A17 THR 45 HB 0.04 -0.03 0.19 -0.04 4.32 4.48 1e91A17 THR 45 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 1e91A17 LYS 46 H 0.26 0.74 -0.25 -0.55 8.42 8.61 1e91A17 LYS 46 HA 0.06 0.13 0.93 -0.75 4.32 4.69 1e91A17 LYS 46 HB2 0.08 0.03 0.03 -0.04 1.87 1.97 1e91A17 LYS 46 HB3 -0.00 -0.02 -0.03 -0.04 1.79 1.70 1e91A17 LYS 46 HG2 0.06 -0.11 -0.45 -0.04 1.46 0.92 1e91A17 LYS 46 HG3 -0.11 -0.01 -0.10 -0.04 1.46 1.20 1e91A17 LYS 46 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1e91A17 LYS 46 HD3 0.03 0.27 -0.05 -0.04 1.68 1.89 1e91A17 LYS 46 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1e91A17 LYS 46 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1e91A17 GLY 47 H 0.04 0.24 0.09 -0.55 8.43 8.26 1e91A17 GLY 47 HA2 0.03 0.12 0.61 -0.51 4.01 4.27 1e91A17 GLY 47 HA3 0.03 0.01 0.27 -0.51 4.01 3.80 1e91A17 ARG 48 H 0.00 0.13 0.11 -0.55 8.46 8.15 1e91A17 ARG 48 HA 0.02 0.14 0.70 -0.75 4.34 4.44 1e91A17 ARG 48 HB2 -0.01 -0.00 0.07 -0.04 1.90 1.92 1e91A17 ARG 48 HB3 0.01 0.06 0.08 -0.04 1.80 1.91 1e91A17 ARG 48 HG2 0.00 0.02 -0.01 -0.04 1.67 1.64 1e91A17 ARG 48 HG3 -0.01 -0.06 0.03 -0.04 1.67 1.59 1e91A17 ARG 48 HD2 -0.03 0.00 0.02 -0.04 3.22 3.17 1e91A17 ARG 48 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 1e91A17 PRO 49 HA 0.08 0.03 0.36 -0.51 4.44 4.40 1e91A17 PRO 49 HB2 0.06 0.01 -0.06 -0.04 2.28 2.25 1e91A17 PRO 49 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 1e91A17 PRO 49 HG2 0.05 0.01 0.08 -0.04 2.03 2.13 1e91A17 PRO 49 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 1e91A17 PRO 49 HD2 0.03 0.05 0.25 -0.04 3.68 3.97 1e91A17 PRO 49 HD3 0.03 0.17 0.21 -0.04 3.65 4.03 1e91A17 PHE 50 H 0.14 0.21 0.19 -0.55 8.34 8.33 1e91A17 PHE 50 HA 0.01 0.10 0.60 -0.75 4.62 4.58 1e91A17 PHE 50 HB2 0.01 0.20 -0.27 -0.04 3.15 3.05 1e91A17 PHE 50 HB3 0.01 -0.05 -0.06 -0.04 3.06 2.91 1e91A17 PHE 50 HD2 0.01 -0.02 -0.10 -0.04 7.28 7.14 1e91A17 PHE 50 HE2 0.02 -0.07 -0.03 -0.04 7.38 7.26 1e91A17 PHE 50 HZ 0.02 -0.06 -0.02 -0.04 7.32 7.22 1e91A17 ARG 51 H -0.48 0.19 0.07 -0.55 8.46 7.69 1e91A17 ARG 51 HA -0.17 0.09 0.52 -0.75 4.34 4.02 1e91A17 ARG 51 HB2 -0.35 0.01 0.19 -0.04 1.90 1.71 1e91A17 ARG 51 HB3 -0.21 0.01 0.24 -0.04 1.80 1.80 1e91A17 ARG 51 HG2 -0.08 0.01 0.04 -0.04 1.67 1.60 1e91A17 ARG 51 HG3 -0.08 0.02 0.02 -0.04 1.67 1.59 1e91A17 ARG 51 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.12 1e91A17 ARG 51 HD3 -0.05 -0.16 -0.04 -0.04 3.22 2.93 1e91A17 GLY 52 H -0.20 0.53 -0.46 -0.55 8.43 7.76 1e91A17 GLY 52 HA2 -0.11 0.08 0.42 -0.51 4.01 3.88 1e91A17 GLY 52 HA3 -0.04 0.03 0.34 -0.51 4.01 3.82 1e91A17 MET 53 H 0.07 0.25 0.11 -0.55 8.47 8.35 1e91A17 MET 53 HA 0.17 0.05 0.63 -0.75 4.52 4.61 1e91A17 MET 53 HB2 0.65 0.09 -0.26 -0.04 2.15 2.59 1e91A17 MET 53 HB3 0.26 0.04 -0.03 -0.04 2.03 2.26 1e91A17 MET 53 HG2 0.22 0.12 -0.13 -0.04 2.63 2.79 1e91A17 MET 53 HG3 0.35 -0.00 -0.19 -0.04 2.56 2.68 1e91A17 MET 53 HE3 0.15 -0.02 -0.09 -0.04 2.10 2.11 1e91A17 SER 54 H 0.15 0.10 0.14 -0.55 8.46 8.29 1e91A17 SER 54 HA 0.43 0.24 0.46 -0.75 4.49 4.86 1e91A17 SER 54 HB2 0.07 -0.10 0.26 -0.04 3.95 4.14 1e91A17 SER 54 HB3 0.12 0.27 -0.05 -0.04 3.93 4.24 1e91A17 GLU 55 H -0.07 0.25 0.17 -0.55 8.60 8.40 1e91A17 GLU 55 HA -0.28 0.11 0.50 -0.75 4.29 3.87 1e91A17 GLU 55 HB2 -0.09 0.01 0.12 -0.04 2.09 2.09 1e91A17 GLU 55 HB3 -0.15 0.10 0.08 -0.04 1.99 1.97 1e91A17 GLU 55 HG2 -0.25 0.03 0.05 -0.04 2.34 2.13 1e91A17 GLU 55 HG3 -0.12 -0.06 0.11 -0.04 2.34 2.23 1e91A17 GLU 56 H -0.01 0.07 -0.11 -0.55 8.60 8.00 1e91A17 GLU 56 HA 0.09 0.16 0.36 -0.75 4.29 4.14 1e91A17 GLU 56 HB2 0.05 0.08 -0.02 -0.04 2.09 2.16 1e91A17 GLU 56 HB3 0.02 0.05 0.07 -0.04 1.99 2.09 1e91A17 GLU 56 HG2 0.03 -0.14 -0.03 -0.04 2.34 2.15 1e91A17 GLU 56 HG3 0.04 0.02 -0.09 -0.04 2.34 2.26 1e91A17 GLU 57 H 0.05 0.02 -0.30 -0.55 8.60 7.83 1e91A17 GLU 57 HA 0.07 0.12 0.45 -0.75 4.29 4.18 1e91A17 GLU 57 HB2 0.11 0.04 0.09 -0.04 2.09 2.29 1e91A17 GLU 57 HB3 0.12 0.02 0.14 -0.04 1.99 2.23 1e91A17 GLU 57 HG2 0.20 0.06 -0.02 -0.04 2.34 2.54 1e91A17 GLU 57 HG3 0.09 -0.04 -0.22 -0.04 2.34 2.13 1e91A17 VAL 58 H 0.04 0.35 -0.04 -0.55 8.24 8.04 1e91A17 VAL 58 HA 0.05 0.01 0.34 -0.75 4.13 3.78 1e91A17 VAL 58 HB 0.07 0.07 0.11 -0.04 2.12 2.33 1e91A17 VAL 58 HG13 0.14 -0.01 -0.13 -0.04 0.97 0.94 1e91A17 VAL 58 HG23 -0.11 0.05 0.06 -0.04 0.95 0.90 1e91A17 PHE 59 H 0.23 0.60 -0.26 -0.55 8.34 8.35 1e91A17 PHE 59 HA 0.40 0.01 0.35 -0.75 4.62 4.63 1e91A17 PHE 59 HB2 -0.07 0.04 0.08 -0.04 3.15 3.17 1e91A17 PHE 59 HB3 0.00 0.09 0.08 -0.04 3.06 3.19 1e91A17 PHE 59 HD2 -0.01 -0.02 -0.03 -0.04 7.28 7.18 1e91A17 PHE 59 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 1e91A17 PHE 59 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.23 1e91A17 THR 60 H 0.09 0.32 -0.38 -0.55 8.28 7.77 1e91A17 THR 60 HA -0.21 0.05 0.47 -0.75 4.39 3.94 1e91A17 THR 60 HB 0.01 0.08 0.23 -0.04 4.32 4.61 1e91A17 THR 60 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.05 1e91A17 GLU 61 H 0.01 0.75 0.08 -0.55 8.60 8.90 1e91A17 GLU 61 HA -0.03 0.03 0.38 -0.75 4.29 3.92 1e91A17 GLU 61 HB2 -0.02 0.02 0.13 -0.04 2.09 2.17 1e91A17 GLU 61 HB3 -0.04 -0.02 0.00 -0.04 1.99 1.89 1e91A17 GLU 61 HG2 0.03 0.15 0.03 -0.04 2.34 2.51 1e91A17 GLU 61 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.25 1e91A17 VAL 62 H -0.03 0.67 -0.11 -0.55 8.24 8.22 1e91A17 VAL 62 HA -0.22 -0.00 0.42 -0.75 4.13 3.57 1e91A17 VAL 62 HB -0.01 0.11 0.07 -0.04 2.12 2.25 1e91A17 VAL 62 HG13 -0.57 -0.03 -0.05 -0.04 0.97 0.27 1e91A17 VAL 62 HG23 -0.31 0.02 0.04 -0.04 0.95 0.65 1e91A17 ALA 63 H -0.12 0.41 -0.37 -0.55 8.40 7.77 1e91A17 ALA 63 HA -0.05 -0.03 0.28 -0.75 4.34 3.78 1e91A17 ALA 63 HB3 -0.32 0.01 0.10 -0.04 1.41 1.16 1e91A17 ASN 64 H -0.09 0.56 -0.31 -0.55 8.53 8.15 1e91A17 ASN 64 HA -0.03 -0.03 0.33 -0.75 4.76 4.28 1e91A17 ASN 64 HB2 -0.04 0.18 0.18 -0.04 2.88 3.16 1e91A17 ASN 64 HB3 -0.02 -0.08 0.00 -0.04 2.79 2.65 1e91A17 ASN 64 HD21 -0.03 -0.05 -0.02 -0.04 7.03 6.89 1e91A17 ASN 64 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.67 1e91A17 LEU 65 H -0.07 0.36 -0.34 -0.55 8.37 7.78 1e91A17 LEU 65 HA 0.01 0.01 0.47 -0.75 4.35 4.09 1e91A17 LEU 65 HB2 -0.16 0.15 0.24 -0.04 1.64 1.83 1e91A17 LEU 65 HB3 0.08 -0.04 0.02 -0.04 1.64 1.66 1e91A17 LEU 65 HG -0.05 0.02 0.00 -0.04 1.64 1.58 1e91A17 LEU 65 HD13 -0.06 0.00 -0.07 -0.04 0.93 0.76 1e91A17 LEU 65 HD23 -0.05 -0.01 0.05 -0.04 0.89 0.84 1e91A17 PHE 66 H 0.07 0.60 0.03 -0.55 8.34 8.47 1e91A17 PHE 66 HA 0.07 0.05 0.44 -0.75 4.62 4.43 1e91A17 PHE 66 HB2 0.02 0.08 0.06 -0.04 3.15 3.26 1e91A17 PHE 66 HB3 0.06 -0.04 0.13 -0.04 3.06 3.17 1e91A17 PHE 66 HD2 -0.08 -0.10 -0.19 -0.04 7.28 6.87 1e91A17 PHE 66 HE2 -0.52 0.00 -0.07 -0.04 7.38 6.76 1e91A17 PHE 66 HZ -1.04 -0.00 -0.03 -0.04 7.32 6.20 1e91A17 ARG 67 H 0.12 0.57 -0.88 -0.55 8.46 7.72 1e91A17 ARG 67 HA 0.06 0.04 0.38 -0.75 4.34 4.07 1e91A17 ARG 67 HB2 0.03 0.27 0.10 -0.04 1.90 2.26 1e91A17 ARG 67 HB3 0.04 -0.03 0.12 -0.04 1.80 1.89 1e91A17 ARG 67 HG2 0.03 -0.06 -0.15 -0.04 1.67 1.45 1e91A17 ARG 67 HG3 0.02 -0.03 0.04 -0.04 1.67 1.65 1e91A17 ARG 67 HD2 0.01 -0.06 -0.00 -0.04 3.22 3.13 1e91A17 ARG 67 HD3 0.01 0.06 0.04 -0.04 3.22 3.28 1e91A17 GLY 68 H 0.05 0.17 0.12 -0.55 8.43 8.23 1e91A17 GLY 68 HA2 0.03 0.15 0.53 -0.51 4.01 4.22 1e91A17 GLY 68 HA3 0.03 0.00 0.43 -0.51 4.01 3.96 1e91A17 GLN 69 H 0.07 0.54 -1.07 -0.55 8.47 7.47 1e91A17 GLN 69 HA 0.01 0.09 0.57 -0.75 4.36 4.27 1e91A17 GLN 69 HB2 0.05 0.08 0.08 -0.04 2.15 2.32 1e91A17 GLN 69 HB3 -0.06 -0.13 0.19 -0.04 2.02 1.98 1e91A17 GLN 69 HG2 -0.06 -0.02 0.01 -0.04 2.40 2.28 1e91A17 GLN 69 HG3 0.02 0.16 0.01 -0.04 2.39 2.54 1e91A17 GLN 69 HE21 0.09 0.11 0.04 -0.04 6.97 7.16 1e91A17 GLN 69 HE22 0.05 -0.02 0.02 -0.04 7.69 7.70 1e91A17 GLU 70 H 0.05 0.64 -0.40 -0.55 8.60 8.35 1e91A17 GLU 70 HA 0.13 0.09 0.30 -0.75 4.29 4.05 1e91A17 GLU 70 HB2 0.06 0.04 0.02 -0.04 2.09 2.17 1e91A17 GLU 70 HB3 0.08 -0.01 0.07 -0.04 1.99 2.09 1e91A17 GLU 70 HG2 0.07 0.03 -0.02 -0.04 2.34 2.38 1e91A17 GLU 70 HG3 0.06 0.05 -0.04 -0.04 2.34 2.36 1e91A17 ASP 71 H 0.05 0.06 -0.88 -0.55 8.40 7.07 1e91A17 ASP 71 HA 0.05 0.10 0.39 -0.75 4.63 4.41 1e91A17 ASP 71 HB2 0.01 0.03 0.06 -0.04 2.71 2.77 1e91A17 ASP 71 HB3 -0.00 -0.01 0.08 -0.04 2.70 2.73 1e91A17 LEU 72 H 0.07 0.31 -0.00 -0.55 8.37 8.20 1e91A17 LEU 72 HA 0.25 0.09 0.48 -0.75 4.35 4.41 1e91A17 LEU 72 HB2 0.10 0.10 0.08 -0.04 1.64 1.88 1e91A17 LEU 72 HB3 0.34 0.01 0.05 -0.04 1.64 1.99 1e91A17 LEU 72 HG -0.08 -0.06 0.07 -0.04 1.64 1.53 1e91A17 LEU 72 HD13 -0.43 0.02 0.01 -0.04 0.93 0.49 1e91A17 LEU 72 HD23 0.02 0.01 -0.06 -0.04 0.89 0.83 1e91A17 LEU 73 H 0.26 0.23 -0.31 -0.55 8.37 8.00 1e91A17 LEU 73 HA 0.37 0.03 0.28 -0.75 4.35 4.28 1e91A17 LEU 73 HB2 0.22 0.01 0.07 -0.04 1.64 1.90 1e91A17 LEU 73 HB3 0.18 0.10 -0.05 -0.04 1.64 1.82 1e91A17 LEU 73 HG 0.13 0.00 -0.05 -0.04 1.64 1.68 1e91A17 LEU 73 HD13 0.29 -0.01 -0.02 -0.04 0.93 1.14 1e91A17 LEU 73 HD23 0.17 0.05 -0.09 -0.04 0.89 0.97 1e91A17 SER 74 H 0.14 0.44 -0.51 -0.55 8.46 7.99 1e91A17 SER 74 HA 0.09 -0.00 0.32 -0.75 4.49 4.14 1e91A17 SER 74 HB2 0.07 0.06 0.12 -0.04 3.95 4.16 1e91A17 SER 74 HB3 0.07 0.19 0.12 -0.04 3.93 4.27 1e91A17 GLU 75 H 0.07 0.29 -0.29 -0.55 8.60 8.12 1e91A17 GLU 75 HA -0.00 0.03 0.40 -0.75 4.29 3.96 1e91A17 GLU 75 HB2 -0.33 0.16 0.21 -0.04 2.09 2.08 1e91A17 GLU 75 HB3 -0.45 -0.02 0.02 -0.04 1.99 1.50 1e91A17 GLU 75 HG2 0.07 0.07 0.10 -0.04 2.34 2.53 1e91A17 GLU 75 HG3 0.12 -0.02 0.04 -0.04 2.34 2.44 1e91A17 PHE 76 H -0.14 0.43 -0.06 -0.55 8.34 8.01 1e91A17 PHE 76 HA -0.64 -0.00 0.36 -0.75 4.62 3.59 1e91A17 PHE 76 HB2 0.05 -0.03 0.05 -0.04 3.15 3.18 1e91A17 PHE 76 HB3 0.08 0.10 0.06 -0.04 3.06 3.26 1e91A17 PHE 76 HD2 0.02 0.01 -0.03 -0.04 7.28 7.25 1e91A17 PHE 76 HE2 0.10 -0.01 -0.11 -0.04 7.38 7.33 1e91A17 PHE 76 HZ 0.02 -0.08 -0.17 -0.04 7.32 7.04 1e91A17 GLY 77 H 0.08 0.56 -0.33 -0.55 8.43 8.19 1e91A17 GLY 77 HA2 -0.01 0.01 0.23 -0.51 4.01 3.73 1e91A17 GLY 77 HA3 -0.25 -0.00 0.33 -0.51 4.01 3.58 1e91A17 GLN 78 H 0.03 0.44 -0.16 -0.55 8.47 8.24 1e91A17 GLN 78 HA -0.02 0.03 0.28 -0.75 4.36 3.89 1e91A17 GLN 78 HB2 0.01 -0.08 0.01 -0.04 2.15 2.06 1e91A17 GLN 78 HB3 0.04 -0.02 0.09 -0.04 2.02 2.08 1e91A17 GLN 78 HG2 0.21 0.34 0.20 -0.04 2.40 3.10 1e91A17 GLN 78 HG3 0.36 -0.00 -0.13 -0.04 2.39 2.58 1e91A17 GLN 78 HE21 0.14 0.02 0.06 -0.04 6.97 7.14 1e91A17 GLN 78 HE22 0.11 -0.08 -0.01 -0.04 7.69 7.66 1e91A17 PHE 79 H 0.35 0.25 -0.41 -0.55 8.34 7.98 1e91A17 PHE 79 HA -0.07 -0.07 0.34 -0.75 4.62 4.07 1e91A17 PHE 79 HB2 -0.14 0.25 0.15 -0.04 3.15 3.36 1e91A17 PHE 79 HB3 -0.04 -0.10 -0.03 -0.04 3.06 2.85 1e91A17 PHE 79 HD2 0.00 0.03 0.01 -0.04 7.28 7.29 1e91A17 PHE 79 HE2 0.02 -0.04 -0.05 -0.04 7.38 7.27 1e91A17 PHE 79 HZ 0.03 0.00 -0.24 -0.04 7.32 7.08 1e91A17 LEU 80 H -0.19 0.31 -0.19 -0.55 8.37 7.76 1e91A17 LEU 80 HA -0.15 -0.04 0.52 -0.75 4.35 3.92 1e91A17 LEU 80 HB2 -0.48 0.15 0.06 -0.04 1.64 1.33 1e91A17 LEU 80 HB3 -0.34 -0.08 0.06 -0.04 1.64 1.24 1e91A17 LEU 80 HG -0.85 0.20 0.05 -0.04 1.64 1.00 1e91A17 LEU 80 HD13 -0.58 -0.04 -0.03 -0.04 0.93 0.24 1e91A17 LEU 80 HD23 -0.21 -0.03 -0.03 -0.04 0.89 0.58 1e91A17 PRO 81 HA -0.09 -0.01 0.38 -0.51 4.44 4.21 1e91A17 PRO 81 HB2 -0.08 -0.01 -0.01 -0.04 2.28 2.14 1e91A17 PRO 81 HB3 -0.07 -0.01 0.13 -0.04 2.02 2.04 1e91A17 PRO 81 HG2 -0.11 -0.01 0.11 -0.04 2.03 1.98 1e91A17 PRO 81 HG3 -0.07 -0.02 0.11 -0.04 2.03 2.01 1e91A17 PRO 81 HD2 -0.14 -0.01 0.24 -0.04 3.68 3.73 1e91A17 PRO 81 HD3 -0.08 0.15 0.23 -0.04 3.65 3.90 1e91A17 GLU 82 H -0.08 0.04 0.14 -0.55 8.60 8.14 1e91A17 GLU 82 HA -0.07 -0.10 0.42 -0.75 4.29 3.78 1e91A17 GLU 82 HB2 -0.07 -0.08 -0.09 -0.04 2.09 1.81 1e91A17 GLU 82 HB3 -0.11 0.25 0.08 -0.04 1.99 2.16 1e91A17 GLU 82 HG2 -0.08 0.03 -0.25 -0.04 2.34 2.01 1e91A17 GLU 82 HG3 -0.05 -0.05 -0.02 -0.04 2.34 2.18 1e91A17 ALA 83 H -0.06 0.09 0.07 -0.55 8.40 7.95 1e91A17 ALA 83 HA -0.08 0.00 0.37 -0.75 4.34 3.88 1e91A17 ALA 83 HB3 -0.11 0.08 -0.36 -0.04 1.41 0.98 1e91A17 LYS 84 H -0.00 0.27 0.08 -0.55 8.42 8.21 1e91A17 LYS 84 HA 0.01 0.05 0.42 -0.75 4.32 4.04 1e91A17 LYS 84 HB2 0.00 -0.06 -0.00 -0.04 1.87 1.77 1e91A17 LYS 84 HB3 -0.01 0.20 0.13 -0.04 1.79 2.07 1e91A17 LYS 84 HG2 -0.01 0.02 -0.13 -0.04 1.46 1.31 1e91A17 LYS 84 HG3 -0.01 -0.12 -0.38 -0.04 1.46 0.90 1e91A17 LYS 84 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1e91A17 LYS 84 HD3 0.01 -0.01 -0.15 -0.04 1.68 1.48 1e91A17 LYS 84 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1e91A17 LYS 84 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.89 1e91A17 ARG 85 H 0.02 0.16 0.04 -0.55 8.46 8.12 1e91A17 ARG 85 HA 0.04 0.14 0.31 -0.75 4.34 4.08 1e91A17 ARG 85 HB2 0.03 0.02 0.06 -0.04 1.90 1.97 1e91A17 ARG 85 HB3 0.02 0.01 0.09 -0.04 1.80 1.88 1e91A17 ARG 85 HG2 0.03 0.00 0.02 -0.04 1.67 1.68 1e91A17 ARG 85 HG3 0.02 0.01 0.04 -0.04 1.67 1.70 1e91A17 ARG 85 HD2 0.04 0.04 0.04 -0.04 3.22 3.29 1e91A17 ARG 85 HD3 0.04 0.00 -0.01 -0.04 3.22 3.22