============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 46 0.900 -7.596 1.135 8.600 -99.200 -91.000 HIS 67 0.900 -2.454 -12.257 6.649 -99.200 -91.000 PHE 71 1.000 -7.566 -1.526 -1.758 -99.200 -91.000 HIS 79 0.900 -6.877 5.675 -5.857 -99.200 -91.000 TYR 85 0.840 3.245 -6.498 13.597 -99.200 -91.000 HIS 89 0.900 3.224 3.895 7.948 -99.200 -91.000 PHE 95 1.000 2.935 -1.313 0.543 -99.200 -91.000 PHE 97 1.000 -3.111 1.737 -5.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2e9iA1 GLY 1 HA2 -0.00 -0.05 0.13 -0.51 4.01 3.58 2e9iA1 GLY 1 HA3 -0.00 -0.05 0.18 -0.51 4.01 3.64 2e9iA1 SER 2 H -0.00 0.05 0.08 -0.55 8.46 8.04 2e9iA1 SER 2 HA -0.00 0.07 0.53 -0.75 4.49 4.33 2e9iA1 SER 2 HB2 -0.00 -0.00 0.10 -0.04 3.95 4.00 2e9iA1 SER 2 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.96 2e9iA1 SER 3 H -0.00 0.13 0.22 -0.55 8.46 8.26 2e9iA1 SER 3 HA -0.00 0.26 0.90 -0.75 4.49 4.90 2e9iA1 SER 3 HB2 -0.00 -0.11 0.06 -0.04 3.95 3.85 2e9iA1 SER 3 HB3 -0.00 0.20 -0.04 -0.04 3.93 4.05 2e9iA1 GLY 4 H -0.00 0.20 0.08 -0.55 8.43 8.16 2e9iA1 GLY 4 HA2 -0.00 0.21 0.63 -0.51 4.01 4.34 2e9iA1 GLY 4 HA3 -0.00 0.07 0.35 -0.51 4.01 3.92 2e9iA1 SER 5 H -0.00 0.17 -0.69 -0.55 8.46 7.39 2e9iA1 SER 5 HA -0.00 -0.01 0.25 -0.75 4.49 3.97 2e9iA1 SER 5 HB2 -0.00 -0.00 -0.08 -0.04 3.95 3.83 2e9iA1 SER 5 HB3 -0.00 0.20 0.03 -0.04 3.93 4.11 2e9iA1 SER 6 H -0.00 -0.08 -0.28 -0.55 8.46 7.56 2e9iA1 SER 6 HA -0.00 0.25 0.75 -0.75 4.49 4.74 2e9iA1 SER 6 HB2 -0.00 0.05 0.01 -0.04 3.95 3.97 2e9iA1 SER 6 HB3 -0.00 0.06 -0.05 -0.04 3.93 3.91 2e9iA1 GLY 7 H -0.00 -0.14 -0.12 -0.55 8.43 7.62 2e9iA1 GLY 7 HA2 -0.00 -0.01 0.28 -0.51 4.01 3.78 2e9iA1 GLY 7 HA3 -0.00 0.27 0.90 -0.51 4.01 4.66 2e9iA1 ARG 8 H -0.00 0.20 0.13 -0.55 8.46 8.25 2e9iA1 ARG 8 HA -0.00 0.16 0.73 -0.75 4.34 4.47 2e9iA1 ARG 8 HB2 -0.00 -0.06 -0.02 -0.04 1.90 1.78 2e9iA1 ARG 8 HB3 -0.00 0.09 0.06 -0.04 1.80 1.91 2e9iA1 ARG 8 HG2 -0.00 0.19 -0.03 -0.04 1.67 1.78 2e9iA1 ARG 8 HG3 -0.00 -0.25 -0.42 -0.04 1.67 0.96 2e9iA1 ARG 8 HD2 -0.00 -0.09 -0.08 -0.04 3.22 3.01 2e9iA1 ARG 8 HD3 -0.00 0.09 -0.04 -0.04 3.22 3.23 2e9iA1 VAL 9 H -0.00 0.11 0.12 -0.55 8.24 7.91 2e9iA1 VAL 9 HA -0.00 -0.02 0.37 -0.75 4.13 3.71 2e9iA1 VAL 9 HB -0.00 -0.03 0.14 -0.04 2.12 2.19 2e9iA1 VAL 9 HG13 -0.00 0.03 -0.04 -0.04 0.97 0.91 2e9iA1 VAL 9 HG23 -0.01 0.04 0.06 -0.04 0.95 1.00 2e9iA1 LYS 10 H -0.01 0.03 0.17 -0.55 8.42 8.06 2e9iA1 LYS 10 HA -0.00 0.10 0.50 -0.75 4.32 4.17 2e9iA1 LYS 10 HB2 -0.01 -0.08 0.04 -0.04 1.87 1.78 2e9iA1 LYS 10 HB3 -0.01 0.02 0.11 -0.04 1.79 1.87 2e9iA1 LYS 10 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 2e9iA1 LYS 10 HG3 -0.01 0.01 -0.31 -0.04 1.46 1.11 2e9iA1 LYS 10 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 2e9iA1 LYS 10 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 2e9iA1 LYS 10 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 2e9iA1 LYS 10 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 2e9iA1 GLU 11 H -0.00 -0.02 0.14 -0.55 8.60 8.17 2e9iA1 GLU 11 HA -0.01 0.24 0.91 -0.75 4.29 4.68 2e9iA1 GLU 11 HB2 -0.00 0.01 -0.01 -0.04 2.09 2.05 2e9iA1 GLU 11 HB3 -0.00 0.11 -0.06 -0.04 1.99 2.00 2e9iA1 GLU 11 HG2 -0.00 -0.03 0.10 -0.04 2.34 2.36 2e9iA1 GLU 11 HG3 -0.00 -0.03 0.10 -0.04 2.34 2.37 2e9iA1 SER 12 H -0.00 0.04 0.11 -0.55 8.46 8.05 2e9iA1 SER 12 HA -0.01 0.14 0.68 -0.75 4.49 4.55 2e9iA1 SER 12 HB2 -0.00 0.05 -0.01 -0.04 3.95 3.94 2e9iA1 SER 12 HB3 -0.00 0.09 -0.21 -0.04 3.93 3.77 2e9iA1 ILE 13 H -0.01 0.20 0.06 -0.55 8.25 7.95 2e9iA1 ILE 13 HA -0.00 0.10 0.81 -0.75 4.18 4.33 2e9iA1 ILE 13 HB -0.01 0.02 0.06 -0.04 1.89 1.92 2e9iA1 ILE 13 HG12 -0.01 -0.02 -0.05 -0.04 1.49 1.36 2e9iA1 ILE 13 HG13 -0.01 0.05 -0.02 -0.04 1.21 1.18 2e9iA1 ILE 13 HG23 -0.00 0.03 -0.06 -0.04 0.93 0.85 2e9iA1 ILE 13 HD13 -0.00 -0.02 -0.17 -0.04 0.88 0.65 2e9iA1 THR 14 H -0.00 0.13 0.18 -0.55 8.28 8.04 2e9iA1 THR 14 HA 0.00 0.09 0.59 -0.75 4.39 4.32 2e9iA1 THR 14 HB 0.00 0.01 0.10 -0.04 4.32 4.39 2e9iA1 THR 14 HG23 0.00 -0.02 0.06 -0.04 1.22 1.22 2e9iA1 ARG 15 H 0.00 0.22 0.20 -0.55 8.46 8.33 2e9iA1 ARG 15 HA 0.01 0.17 0.75 -0.75 4.34 4.51 2e9iA1 ARG 15 HB2 0.00 0.07 -0.05 -0.04 1.90 1.88 2e9iA1 ARG 15 HB3 0.01 -0.21 0.13 -0.04 1.80 1.68 2e9iA1 ARG 15 HG2 -0.00 0.16 -0.50 -0.04 1.67 1.29 2e9iA1 ARG 15 HG3 -0.00 0.02 -0.12 -0.04 1.67 1.52 2e9iA1 ARG 15 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.20 2e9iA1 ARG 15 HD3 0.01 -0.08 0.12 -0.04 3.22 3.22 2e9iA1 THR 16 H 0.01 0.07 0.16 -0.55 8.28 7.97 2e9iA1 THR 16 HA 0.02 0.23 0.82 -0.75 4.39 4.70 2e9iA1 THR 16 HB 0.02 0.06 0.05 -0.04 4.32 4.41 2e9iA1 THR 16 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 2e9iA1 SER 17 H 0.03 0.02 0.17 -0.55 8.46 8.13 2e9iA1 SER 17 HA 0.05 0.04 0.34 -0.75 4.49 4.16 2e9iA1 SER 17 HB2 0.02 -0.08 -0.36 -0.04 3.95 3.49 2e9iA1 SER 17 HB3 0.03 0.16 0.32 -0.04 3.93 4.40 2e9iA1 ARG 18 H 0.04 -0.01 0.01 -0.55 8.46 7.95 2e9iA1 ARG 18 HA 0.05 0.21 0.95 -0.75 4.34 4.79 2e9iA1 ARG 18 HB2 0.03 -0.10 0.02 -0.04 1.90 1.81 2e9iA1 ARG 18 HB3 0.03 0.09 -0.07 -0.04 1.80 1.80 2e9iA1 ARG 18 HG2 0.02 -0.02 -0.05 -0.04 1.67 1.58 2e9iA1 ARG 18 HG3 0.03 0.05 -0.01 -0.04 1.67 1.69 2e9iA1 ARG 18 HD2 0.03 -0.10 -1.07 -0.04 3.22 2.03 2e9iA1 ARG 18 HD3 0.02 -0.13 -0.18 -0.04 3.22 2.88 2e9iA1 ALA 19 H 0.05 0.16 0.20 -0.55 8.40 8.27 2e9iA1 ALA 19 HA 0.06 0.19 0.85 -0.75 4.34 4.69 2e9iA1 ALA 19 HB3 0.05 0.04 0.16 -0.04 1.41 1.61 2e9iA1 PRO 20 HA 0.00 0.07 0.41 -0.51 4.44 4.41 2e9iA1 PRO 20 HB2 -0.01 0.01 0.09 -0.04 2.28 2.32 2e9iA1 PRO 20 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 2e9iA1 PRO 20 HG2 -0.03 0.03 0.03 -0.04 2.03 2.02 2e9iA1 PRO 20 HG3 0.00 0.04 0.10 -0.04 2.03 2.14 2e9iA1 PRO 20 HD2 0.01 0.09 0.25 -0.04 3.68 3.99 2e9iA1 PRO 20 HD3 0.04 0.18 0.25 -0.04 3.65 4.09 2e9iA1 SER 21 H -0.02 0.10 -0.57 -0.55 8.46 7.42 2e9iA1 SER 21 HA -0.03 0.12 0.54 -0.75 4.49 4.37 2e9iA1 SER 21 HB2 -0.06 0.01 -0.32 -0.04 3.95 3.54 2e9iA1 SER 21 HB3 -0.09 0.02 -0.13 -0.04 3.93 3.68 2e9iA1 VAL 22 H -0.05 0.15 0.14 -0.55 8.24 7.93 2e9iA1 VAL 22 HA -0.02 0.17 0.88 -0.75 4.13 4.40 2e9iA1 VAL 22 HB -0.01 0.09 0.01 -0.04 2.12 2.16 2e9iA1 VAL 22 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 2e9iA1 VAL 22 HG23 -0.03 -0.01 0.01 -0.04 0.95 0.87 2e9iA1 ALA 23 H -0.01 0.24 0.19 -0.55 8.40 8.28 2e9iA1 ALA 23 HA -0.14 0.11 0.86 -0.75 4.34 4.41 2e9iA1 ALA 23 HB3 -0.11 -0.00 -0.02 -0.04 1.41 1.24 2e9iA1 THR 24 H -0.09 0.11 0.15 -0.55 8.28 7.90 2e9iA1 THR 24 HA -0.02 0.32 0.87 -0.75 4.39 4.80 2e9iA1 THR 24 HB -0.04 -0.00 -0.00 -0.04 4.32 4.23 2e9iA1 THR 24 HG23 -0.06 -0.01 -0.25 -0.04 1.22 0.86 2e9iA1 VAL 25 H -0.01 0.21 0.11 -0.55 8.24 8.00 2e9iA1 VAL 25 HA 0.01 0.30 0.87 -0.75 4.13 4.56 2e9iA1 VAL 25 HB 0.01 0.02 -0.13 -0.04 2.12 1.98 2e9iA1 VAL 25 HG13 0.01 0.01 -0.12 -0.04 0.97 0.82 2e9iA1 VAL 25 HG23 0.06 0.01 -0.01 -0.04 0.95 0.96 2e9iA1 GLY 26 H 0.04 0.16 -0.06 -0.55 8.43 8.03 2e9iA1 GLY 26 HA2 0.03 -0.01 0.25 -0.51 4.01 3.77 2e9iA1 GLY 26 HA3 0.02 0.07 0.37 -0.51 4.01 3.95 2e9iA1 SER 27 H -0.01 0.14 -0.24 -0.55 8.46 7.81 2e9iA1 SER 27 HA -0.02 0.01 0.40 -0.75 4.49 4.13 2e9iA1 SER 27 HB2 -0.03 -0.01 -0.44 -0.04 3.95 3.43 2e9iA1 SER 27 HB3 -0.04 0.06 -0.14 -0.04 3.93 3.77 2e9iA1 ILE 28 H -0.03 0.11 0.04 -0.55 8.25 7.82 2e9iA1 ILE 28 HA -0.08 0.04 0.21 -0.75 4.18 3.60 2e9iA1 ILE 28 HB -0.04 0.01 0.07 -0.04 1.89 1.89 2e9iA1 ILE 28 HG12 -0.00 -0.00 -0.10 -0.04 1.49 1.35 2e9iA1 ILE 28 HG13 -0.01 -0.05 0.01 -0.04 1.21 1.11 2e9iA1 ILE 28 HG23 -0.04 -0.00 -0.18 -0.04 0.93 0.67 2e9iA1 ILE 28 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 2e9iA1 CYS 29 H -0.25 0.44 0.37 -0.55 8.50 8.51 2e9iA1 CYS 29 HA -0.16 0.14 0.99 -0.75 4.58 4.80 2e9iA1 CYS 29 HB2 -0.29 0.13 0.08 -0.04 2.97 2.84 2e9iA1 CYS 29 HB3 -0.55 -0.05 0.11 -0.04 2.97 2.45 2e9iA1 ASP 30 H -0.12 0.19 0.12 -0.55 8.40 8.04 2e9iA1 ASP 30 HA -0.05 0.19 0.73 -0.75 4.63 4.74 2e9iA1 ASP 30 HB2 -0.06 0.01 0.12 -0.04 2.71 2.74 2e9iA1 ASP 30 HB3 -0.04 -0.01 -0.07 -0.04 2.70 2.54 2e9iA1 LEU 31 H 0.00 0.66 0.31 -0.55 8.37 8.79 2e9iA1 LEU 31 HA -0.10 0.15 0.89 -0.75 4.35 4.54 2e9iA1 LEU 31 HB2 0.02 0.03 -0.04 -0.04 1.64 1.61 2e9iA1 LEU 31 HB3 0.09 -0.05 0.19 -0.04 1.64 1.82 2e9iA1 LEU 31 HG -0.15 0.07 -0.33 -0.04 1.64 1.19 2e9iA1 LEU 31 HD13 -0.19 0.01 -0.07 -0.04 0.93 0.63 2e9iA1 LEU 31 HD23 -0.09 -0.02 -0.13 -0.04 0.89 0.62 2e9iA1 ASN 32 H -0.07 0.21 0.12 -0.55 8.53 8.24 2e9iA1 ASN 32 HA -0.03 0.17 0.82 -0.75 4.76 4.97 2e9iA1 ASN 32 HB2 -0.03 0.01 -0.05 -0.04 2.88 2.78 2e9iA1 ASN 32 HB3 -0.03 -0.00 0.02 -0.04 2.79 2.73 2e9iA1 ASN 32 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.92 2e9iA1 ASN 32 HD22 -0.04 0.02 0.02 -0.04 7.74 7.70 2e9iA1 LEU 33 H -0.02 0.42 0.26 -0.55 8.37 8.48 2e9iA1 LEU 33 HA -0.06 0.15 0.90 -0.75 4.35 4.59 2e9iA1 LEU 33 HB2 -0.03 -0.01 -0.03 -0.04 1.64 1.53 2e9iA1 LEU 33 HB3 -0.07 0.04 -0.09 -0.04 1.64 1.49 2e9iA1 LEU 33 HG -0.12 -0.05 -0.63 -0.04 1.64 0.80 2e9iA1 LEU 33 HD13 -0.09 -0.01 -0.17 -0.04 0.93 0.62 2e9iA1 LEU 33 HD23 -0.49 0.01 -0.15 -0.04 0.89 0.22 2e9iA1 LYS 34 H 0.01 0.17 0.07 -0.55 8.42 8.11 2e9iA1 LYS 34 HA 0.01 0.09 0.55 -0.75 4.32 4.22 2e9iA1 LYS 34 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 2e9iA1 LYS 34 HB3 0.03 -0.01 0.21 -0.04 1.79 1.98 2e9iA1 LYS 34 HG2 0.02 -0.04 0.01 -0.04 1.46 1.41 2e9iA1 LYS 34 HG3 0.01 0.04 -0.24 -0.04 1.46 1.24 2e9iA1 LYS 34 HD2 0.01 0.12 -0.04 -0.04 1.69 1.74 2e9iA1 LYS 34 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.61 2e9iA1 LYS 34 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2e9iA1 LYS 34 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.88 2e9iA1 ILE 35 H 0.04 0.32 0.32 -0.55 8.25 8.38 2e9iA1 ILE 35 HA -0.00 0.13 0.89 -0.75 4.18 4.44 2e9iA1 ILE 35 HB 0.15 0.01 -0.07 -0.04 1.89 1.93 2e9iA1 ILE 35 HG12 -0.04 -0.03 -0.18 -0.04 1.49 1.20 2e9iA1 ILE 35 HG13 0.01 -0.10 -0.59 -0.04 1.21 0.49 2e9iA1 ILE 35 HG23 -0.12 0.03 -0.18 -0.04 0.93 0.62 2e9iA1 ILE 35 HD13 -0.07 -0.02 -0.17 -0.04 0.88 0.58 2e9iA1 PRO 36 HA -0.00 0.10 0.41 -0.51 4.44 4.43 2e9iA1 PRO 36 HB2 -0.04 -0.13 0.19 -0.04 2.28 2.26 2e9iA1 PRO 36 HB3 -0.02 0.06 0.14 -0.04 2.02 2.16 2e9iA1 PRO 36 HG2 -0.15 -0.06 0.02 -0.04 2.03 1.80 2e9iA1 PRO 36 HG3 -0.07 0.06 0.08 -0.04 2.03 2.06 2e9iA1 PRO 36 HD2 -0.09 0.10 0.17 -0.04 3.68 3.82 2e9iA1 PRO 36 HD3 -0.03 0.20 0.19 -0.04 3.65 3.96 2e9iA1 GLU 37 H -0.01 0.08 0.15 -0.55 8.60 8.26 2e9iA1 GLU 37 HA 0.01 0.23 0.37 -0.75 4.29 4.16 2e9iA1 GLU 37 HB2 0.01 0.01 0.07 -0.04 2.09 2.14 2e9iA1 GLU 37 HB3 0.00 -0.03 0.13 -0.04 1.99 2.05 2e9iA1 GLU 37 HG2 -0.01 -0.08 0.08 -0.04 2.34 2.29 2e9iA1 GLU 37 HG3 -0.01 0.03 -0.19 -0.04 2.34 2.13 2e9iA1 ILE 38 H -0.08 -0.15 -0.73 -0.55 8.25 6.74 2e9iA1 ILE 38 HA -0.08 -0.11 0.28 -0.75 4.18 3.52 2e9iA1 ILE 38 HB -0.26 0.05 -0.09 -0.04 1.89 1.55 2e9iA1 ILE 38 HG12 -0.65 0.00 -0.02 -0.04 1.49 0.78 2e9iA1 ILE 38 HG13 -0.26 -0.10 -0.02 -0.04 1.21 0.79 2e9iA1 ILE 38 HG23 -0.49 -0.02 -0.11 -0.04 0.93 0.27 2e9iA1 ILE 38 HD13 -0.90 0.01 -0.03 -0.04 0.88 -0.08 2e9iA1 ASN 39 H 0.00 -0.03 0.15 -0.55 8.53 8.11 2e9iA1 ASN 39 HA 0.10 0.34 0.78 -0.75 4.76 5.22 2e9iA1 ASN 39 HB2 0.04 -0.04 0.10 -0.04 2.88 2.94 2e9iA1 ASN 39 HB3 0.05 -0.21 0.20 -0.04 2.79 2.78 2e9iA1 ASN 39 HD21 0.04 -0.10 0.03 -0.04 7.03 6.95 2e9iA1 ASN 39 HD22 0.04 0.02 0.02 -0.04 7.74 7.78 2e9iA1 SER 40 H 0.04 0.18 0.19 -0.55 8.46 8.33 2e9iA1 SER 40 HA -0.13 0.16 0.60 -0.75 4.49 4.36 2e9iA1 SER 40 HB2 -0.04 0.09 0.09 -0.04 3.95 4.05 2e9iA1 SER 40 HB3 0.04 -0.02 0.21 -0.04 3.93 4.12 2e9iA1 SER 41 H 0.02 0.07 0.10 -0.55 8.46 8.11 2e9iA1 SER 41 HA 0.02 0.09 0.34 -0.75 4.49 4.19 2e9iA1 SER 41 HB2 0.03 -0.04 0.03 -0.04 3.95 3.92 2e9iA1 SER 41 HB3 0.02 0.05 0.08 -0.04 3.93 4.04 2e9iA1 ASP 42 H 0.04 -0.13 -1.11 -0.55 8.40 6.65 2e9iA1 ASP 42 HA 0.05 0.14 0.75 -0.75 4.63 4.82 2e9iA1 ASP 42 HB2 0.17 0.04 -0.04 -0.04 2.71 2.84 2e9iA1 ASP 42 HB3 0.23 -0.02 -0.01 -0.04 2.70 2.86 2e9iA1 MET 43 H 0.03 0.08 0.00 -0.55 8.47 8.04 2e9iA1 MET 43 HA 0.12 0.06 0.77 -0.75 4.52 4.72 2e9iA1 MET 43 HB2 -0.07 -0.02 0.16 -0.04 2.15 2.18 2e9iA1 MET 43 HB3 -0.02 -0.10 0.03 -0.04 2.03 1.90 2e9iA1 MET 43 HG2 0.07 -0.06 -0.06 -0.04 2.63 2.54 2e9iA1 MET 43 HG3 -0.06 0.15 -0.03 -0.04 2.56 2.58 2e9iA1 MET 43 HE3 -0.50 0.01 -0.34 -0.04 2.10 1.23 2e9iA1 SER 44 H 0.04 0.28 0.20 -0.55 8.46 8.43 2e9iA1 SER 44 HA 0.06 0.11 0.73 -0.75 4.49 4.64 2e9iA1 SER 44 HB2 0.25 -0.01 -0.00 -0.04 3.95 4.15 2e9iA1 SER 44 HB3 0.08 0.12 -0.16 -0.04 3.93 3.93 2e9iA1 ALA 45 H -0.10 0.23 0.12 -0.55 8.40 8.10 2e9iA1 ALA 45 HA -0.00 0.21 0.94 -0.75 4.34 4.74 2e9iA1 ALA 45 HB3 -0.13 0.02 -0.09 -0.04 1.41 1.17 2e9iA1 HIS 46 H 0.05 0.36 0.13 -0.55 8.41 8.42 2e9iA1 HIS 46 HA -0.09 0.04 0.75 -0.75 4.63 4.59 2e9iA1 HIS 46 HB2 -0.03 -0.03 0.06 -0.04 3.26 3.23 2e9iA1 HIS 46 HB3 -0.03 0.18 0.08 -0.04 3.20 3.38 2e9iA1 HIS 46 HD2 -0.02 0.07 -0.07 -0.04 6.97 6.90 2e9iA1 HIS 46 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.61 2e9iA1 VAL 47 H -0.07 0.16 -0.09 -0.55 8.24 7.68 2e9iA1 VAL 47 HA 0.00 0.12 0.78 -0.75 4.13 4.28 2e9iA1 VAL 47 HB -0.03 -0.05 -0.01 -0.04 2.12 2.00 2e9iA1 VAL 47 HG13 0.12 0.01 -0.23 -0.04 0.97 0.83 2e9iA1 VAL 47 HG23 -0.41 -0.00 -0.20 -0.04 0.95 0.30 2e9iA1 THR 48 H 0.03 0.79 0.41 -0.55 8.28 8.97 2e9iA1 THR 48 HA 0.00 0.18 1.02 -0.75 4.39 4.84 2e9iA1 THR 48 HB 0.01 -0.00 0.11 -0.04 4.32 4.40 2e9iA1 THR 48 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 2e9iA1 SER 49 H -0.03 0.77 0.40 -0.55 8.46 9.05 2e9iA1 SER 49 HA -0.14 0.23 0.82 -0.75 4.49 4.65 2e9iA1 SER 49 HB2 -0.09 -0.01 0.16 -0.04 3.95 3.97 2e9iA1 SER 49 HB3 -0.06 0.13 0.10 -0.04 3.93 4.06 2e9iA1 PRO 50 HA -0.03 0.16 0.40 -0.51 4.44 4.46 2e9iA1 PRO 50 HB2 -0.03 0.07 0.08 -0.04 2.28 2.37 2e9iA1 PRO 50 HB3 -0.04 0.06 0.18 -0.04 2.02 2.19 2e9iA1 PRO 50 HG2 -0.05 -0.00 -0.04 -0.04 2.03 1.90 2e9iA1 PRO 50 HG3 -0.06 -0.13 0.06 -0.04 2.03 1.86 2e9iA1 PRO 50 HD2 -0.13 -0.02 0.23 -0.04 3.68 3.71 2e9iA1 PRO 50 HD3 -0.16 0.52 0.24 -0.04 3.65 4.21 2e9iA1 SER 51 H -0.04 -0.09 -0.70 -0.55 8.46 7.09 2e9iA1 SER 51 HA -0.02 0.25 0.78 -0.75 4.49 4.75 2e9iA1 SER 51 HB2 -0.01 0.07 0.06 -0.04 3.95 4.02 2e9iA1 SER 51 HB3 -0.02 -0.03 -0.01 -0.04 3.93 3.83 2e9iA1 GLY 52 H -0.02 0.21 -0.08 -0.55 8.43 8.00 2e9iA1 GLY 52 HA2 -0.01 0.07 0.25 -0.51 4.01 3.81 2e9iA1 GLY 52 HA3 -0.01 0.22 0.86 -0.51 4.01 4.57 2e9iA1 ARG 53 H -0.02 -0.11 0.11 -0.55 8.46 7.89 2e9iA1 ARG 53 HA -0.01 0.23 0.89 -0.75 4.34 4.71 2e9iA1 ARG 53 HB2 -0.02 -0.12 0.08 -0.04 1.90 1.80 2e9iA1 ARG 53 HB3 -0.00 0.07 -0.05 -0.04 1.80 1.78 2e9iA1 ARG 53 HG2 -0.00 0.05 -0.00 -0.04 1.67 1.68 2e9iA1 ARG 53 HG3 -0.01 0.03 -0.23 -0.04 1.67 1.43 2e9iA1 ARG 53 HD2 -0.01 -0.04 -0.07 -0.04 3.22 3.07 2e9iA1 ARG 53 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.15 2e9iA1 VAL 54 H 0.00 0.21 0.19 -0.55 8.24 8.10 2e9iA1 VAL 54 HA 0.01 0.24 1.08 -0.75 4.13 4.71 2e9iA1 VAL 54 HB 0.00 -0.02 0.10 -0.04 2.12 2.16 2e9iA1 VAL 54 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 2e9iA1 VAL 54 HG23 -0.01 0.02 -0.19 -0.04 0.95 0.73 2e9iA1 THR 55 H 0.03 0.67 0.29 -0.55 8.28 8.72 2e9iA1 THR 55 HA 0.04 0.20 0.95 -0.75 4.39 4.82 2e9iA1 THR 55 HB 0.02 -0.01 0.17 -0.04 4.32 4.46 2e9iA1 THR 55 HG23 0.03 -0.00 -0.09 -0.04 1.22 1.11 2e9iA1 GLU 56 H 0.00 0.17 0.22 -0.55 8.60 8.45 2e9iA1 GLU 56 HA -0.28 0.27 1.11 -0.75 4.29 4.63 2e9iA1 GLU 56 HB2 0.03 0.02 -0.02 -0.04 2.09 2.08 2e9iA1 GLU 56 HB3 -0.03 -0.04 0.08 -0.04 1.99 1.96 2e9iA1 GLU 56 HG2 -0.16 0.07 -0.09 -0.04 2.34 2.12 2e9iA1 GLU 56 HG3 -0.33 0.06 0.14 -0.04 2.34 2.17 2e9iA1 ALA 57 H -0.38 0.59 0.30 -0.55 8.40 8.37 2e9iA1 ALA 57 HA -0.07 0.17 0.93 -0.75 4.34 4.61 2e9iA1 ALA 57 HB3 -0.29 -0.02 -0.19 -0.04 1.41 0.87 2e9iA1 GLU 58 H 0.01 0.24 0.19 -0.55 8.60 8.50 2e9iA1 GLU 58 HA -0.03 0.17 0.86 -0.75 4.29 4.54 2e9iA1 GLU 58 HB2 0.00 0.03 0.05 -0.04 2.09 2.13 2e9iA1 GLU 58 HB3 0.02 0.02 0.18 -0.04 1.99 2.18 2e9iA1 GLU 58 HG2 0.02 -0.04 -0.26 -0.04 2.34 2.02 2e9iA1 GLU 58 HG3 0.01 0.01 0.01 -0.04 2.34 2.32 2e9iA1 ILE 59 H -0.00 0.17 0.09 -0.55 8.25 7.97 2e9iA1 ILE 59 HA 0.03 0.35 0.97 -0.75 4.18 4.78 2e9iA1 ILE 59 HB 0.02 -0.05 0.18 -0.04 1.89 1.99 2e9iA1 ILE 59 HG12 -0.03 0.03 -0.24 -0.04 1.49 1.20 2e9iA1 ILE 59 HG13 -0.04 -0.03 -0.23 -0.04 1.21 0.87 2e9iA1 ILE 59 HG23 0.08 0.02 -0.12 -0.04 0.93 0.88 2e9iA1 ILE 59 HD13 -0.07 -0.02 -0.13 -0.04 0.88 0.62 2e9iA1 VAL 60 H 0.04 0.30 0.10 -0.55 8.24 8.13 2e9iA1 VAL 60 HA 0.02 0.04 0.38 -0.75 4.13 3.82 2e9iA1 VAL 60 HB 0.01 -0.04 0.04 -0.04 2.12 2.09 2e9iA1 VAL 60 HG13 -0.00 0.03 -0.14 -0.04 0.97 0.82 2e9iA1 VAL 60 HG23 0.02 -0.02 -0.00 -0.04 0.95 0.90 2e9iA1 PRO 61 HA -0.03 0.07 0.52 -0.51 4.44 4.49 2e9iA1 PRO 61 HB2 -0.03 0.05 0.05 -0.04 2.28 2.31 2e9iA1 PRO 61 HB3 0.00 0.01 0.14 -0.04 2.02 2.14 2e9iA1 PRO 61 HG2 -0.01 0.03 0.17 -0.04 2.03 2.18 2e9iA1 PRO 61 HG3 0.00 0.02 0.12 -0.04 2.03 2.13 2e9iA1 PRO 61 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 2e9iA1 PRO 61 HD3 0.02 0.14 0.23 -0.04 3.65 3.99 2e9iA1 MET 62 H -0.19 0.27 0.24 -0.55 8.47 8.25 2e9iA1 MET 62 HA -0.06 0.14 0.65 -0.75 4.52 4.49 2e9iA1 MET 62 HB2 -0.17 0.03 -0.45 -0.04 2.15 1.52 2e9iA1 MET 62 HB3 -0.08 -0.03 -0.15 -0.04 2.03 1.74 2e9iA1 MET 62 HG2 -0.04 0.11 -0.16 -0.04 2.63 2.50 2e9iA1 MET 62 HG3 -0.04 -0.02 -0.35 -0.04 2.56 2.11 2e9iA1 MET 62 HE3 -0.03 -0.01 -0.13 -0.04 2.10 1.90 2e9iA1 GLY 63 H -0.23 0.38 0.14 -0.55 8.43 8.17 2e9iA1 GLY 63 HA2 -0.07 0.21 0.58 -0.51 4.01 4.21 2e9iA1 GLY 63 HA3 -0.08 -0.06 0.34 -0.51 4.01 3.70 2e9iA1 LYS 64 H -0.05 0.13 0.15 -0.55 8.42 8.09 2e9iA1 LYS 64 HA -0.04 0.15 0.53 -0.75 4.32 4.21 2e9iA1 LYS 64 HB2 -0.01 0.04 0.07 -0.04 1.87 1.93 2e9iA1 LYS 64 HB3 -0.02 0.00 0.13 -0.04 1.79 1.86 2e9iA1 LYS 64 HG2 -0.03 -0.15 0.14 -0.04 1.46 1.37 2e9iA1 LYS 64 HG3 -0.02 0.07 -0.11 -0.04 1.46 1.36 2e9iA1 LYS 64 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 2e9iA1 LYS 64 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2e9iA1 LYS 64 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 2e9iA1 LYS 64 HE3 -0.02 -0.02 0.06 -0.04 2.99 2.97 2e9iA1 ASN 65 H -0.05 -0.04 -0.08 -0.55 8.53 7.82 2e9iA1 ASN 65 HA 0.01 0.46 0.64 -0.75 4.76 5.12 2e9iA1 ASN 65 HB2 0.00 0.05 0.12 -0.04 2.88 3.01 2e9iA1 ASN 65 HB3 -0.01 -0.09 -0.16 -0.04 2.79 2.49 2e9iA1 ASN 65 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.94 2e9iA1 ASN 65 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 2e9iA1 SER 66 H -0.18 0.11 -0.34 -0.55 8.46 7.51 2e9iA1 SER 66 HA -0.03 0.27 0.98 -0.75 4.49 4.96 2e9iA1 SER 66 HB2 -0.11 -0.16 -0.03 -0.04 3.95 3.61 2e9iA1 SER 66 HB3 -0.08 0.04 -0.04 -0.04 3.93 3.82 2e9iA1 HIS 67 H 0.02 0.30 0.23 -0.55 8.41 8.42 2e9iA1 HIS 67 HA -0.02 0.10 0.72 -0.75 4.63 4.68 2e9iA1 HIS 67 HB2 -0.03 0.02 -0.05 -0.04 3.26 3.16 2e9iA1 HIS 67 HB3 -0.02 -0.02 -0.06 -0.04 3.20 3.06 2e9iA1 HIS 67 HD2 -0.03 0.01 -0.44 -0.04 6.97 6.46 2e9iA1 HIS 67 HE1 -0.01 -0.20 0.06 -0.04 7.75 7.55 2e9iA1 CYS 68 H 0.07 0.46 0.16 -0.55 8.50 8.64 2e9iA1 CYS 68 HA 0.02 0.29 0.97 -0.75 4.58 5.10 2e9iA1 CYS 68 HB2 -0.00 -0.03 -0.19 -0.04 2.97 2.70 2e9iA1 CYS 68 HB3 0.01 -0.03 -0.06 -0.04 2.97 2.85 2e9iA1 VAL 69 H 0.03 0.51 0.25 -0.55 8.24 8.49 2e9iA1 VAL 69 HA 0.06 0.44 1.18 -0.75 4.13 5.06 2e9iA1 VAL 69 HB 0.12 -0.02 0.14 -0.04 2.12 2.32 2e9iA1 VAL 69 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.72 2e9iA1 VAL 69 HG23 -0.01 -0.03 -0.29 -0.04 0.95 0.58 2e9iA1 ARG 70 H 0.10 0.34 0.25 -0.55 8.46 8.60 2e9iA1 ARG 70 HA 0.03 0.47 1.05 -0.75 4.34 5.14 2e9iA1 ARG 70 HB2 0.01 -0.02 -0.06 -0.04 1.90 1.79 2e9iA1 ARG 70 HB3 0.02 -0.01 -0.09 -0.04 1.80 1.67 2e9iA1 ARG 70 HG2 0.05 0.01 0.16 -0.04 1.67 1.84 2e9iA1 ARG 70 HG3 0.05 -0.02 0.11 -0.04 1.67 1.78 2e9iA1 ARG 70 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 2e9iA1 ARG 70 HD3 0.01 0.01 -0.04 -0.04 3.22 3.15 2e9iA1 PHE 71 H -0.19 0.51 0.35 -0.55 8.34 8.46 2e9iA1 PHE 71 HA 0.01 0.11 0.61 -0.75 4.62 4.59 2e9iA1 PHE 71 HB2 0.04 -0.02 0.04 -0.04 3.15 3.16 2e9iA1 PHE 71 HB3 0.01 0.05 -0.15 -0.04 3.06 2.92 2e9iA1 PHE 71 HD2 0.05 -0.05 -0.45 -0.04 7.28 6.79 2e9iA1 PHE 71 HE2 0.14 0.01 -0.14 -0.04 7.38 7.35 2e9iA1 PHE 71 HZ 0.10 0.01 -0.14 -0.04 7.32 7.26 2e9iA1 VAL 72 H 0.19 0.18 0.07 -0.55 8.24 8.13 2e9iA1 VAL 72 HA -0.06 0.40 0.79 -0.75 4.13 4.51 2e9iA1 VAL 72 HB 0.08 0.01 0.17 -0.04 2.12 2.34 2e9iA1 VAL 72 HG13 0.02 0.01 -0.17 -0.04 0.97 0.80 2e9iA1 VAL 72 HG23 0.03 0.01 -0.17 -0.04 0.95 0.79 2e9iA1 PRO 73 HA 0.49 0.03 0.32 -0.51 4.44 4.77 2e9iA1 PRO 73 HB2 0.20 0.03 0.12 -0.04 2.28 2.58 2e9iA1 PRO 73 HB3 0.63 -0.02 0.00 -0.04 2.02 2.59 2e9iA1 PRO 73 HG2 -0.02 0.32 0.19 -0.04 2.03 2.48 2e9iA1 PRO 73 HG3 -0.17 -0.00 0.06 -0.04 2.03 1.87 2e9iA1 PRO 73 HD2 -0.15 0.26 0.28 -0.04 3.68 4.03 2e9iA1 PRO 73 HD3 -0.64 0.20 -0.06 -0.04 3.65 3.10 2e9iA1 GLN 74 H 0.22 0.44 0.29 -0.55 8.47 8.87 2e9iA1 GLN 74 HA 0.27 0.16 0.98 -0.75 4.36 5.02 2e9iA1 GLN 74 HB2 0.08 0.05 -0.00 -0.04 2.15 2.24 2e9iA1 GLN 74 HB3 0.09 -0.20 -0.01 -0.04 2.02 1.87 2e9iA1 GLN 74 HG2 0.09 0.03 0.00 -0.04 2.40 2.48 2e9iA1 GLN 74 HG3 0.09 0.02 0.25 -0.04 2.39 2.71 2e9iA1 GLN 74 HE21 0.06 0.02 0.05 -0.04 6.97 7.06 2e9iA1 GLN 74 HE22 0.04 0.00 0.01 -0.04 7.69 7.70 2e9iA1 GLU 75 H 0.28 0.28 0.10 -0.55 8.60 8.73 2e9iA1 GLU 75 HA -0.05 0.19 0.73 -0.75 4.29 4.40 2e9iA1 GLU 75 HB2 -0.47 0.08 -0.20 -0.04 2.09 1.46 2e9iA1 GLU 75 HB3 -0.21 -0.16 0.11 -0.04 1.99 1.69 2e9iA1 GLU 75 HG2 -0.59 -0.11 -0.82 -0.04 2.34 0.77 2e9iA1 GLU 75 HG3 -0.85 0.07 -0.20 -0.04 2.34 1.32 2e9iA1 MET 76 H -0.04 0.11 0.10 -0.55 8.47 8.10 2e9iA1 MET 76 HA 0.02 0.24 0.80 -0.75 4.52 4.83 2e9iA1 MET 76 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.12 2e9iA1 MET 76 HB3 0.00 0.05 0.17 -0.04 2.03 2.21 2e9iA1 MET 76 HG2 0.00 -0.07 -0.19 -0.04 2.63 2.34 2e9iA1 MET 76 HG3 -0.00 0.01 -0.01 -0.04 2.56 2.51 2e9iA1 MET 76 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.04 2e9iA1 GLY 77 H -0.00 -0.03 -0.33 -0.55 8.43 7.52 2e9iA1 GLY 77 HA2 0.02 0.19 0.57 -0.51 4.01 4.29 2e9iA1 GLY 77 HA3 -0.00 -0.03 0.37 -0.51 4.01 3.84 2e9iA1 VAL 78 H -0.01 0.13 0.15 -0.55 8.24 7.97 2e9iA1 VAL 78 HA 0.06 0.17 0.86 -0.75 4.13 4.47 2e9iA1 VAL 78 HB 0.00 0.01 0.02 -0.04 2.12 2.11 2e9iA1 VAL 78 HG13 -0.02 -0.00 0.01 -0.04 0.97 0.92 2e9iA1 VAL 78 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.81 2e9iA1 HIS 79 H -0.05 0.34 0.26 -0.55 8.41 8.42 2e9iA1 HIS 79 HA -0.14 0.17 0.83 -0.75 4.63 4.73 2e9iA1 HIS 79 HB2 -1.28 0.14 0.14 -0.04 3.26 2.23 2e9iA1 HIS 79 HB3 -0.29 -0.04 -0.05 -0.04 3.20 2.77 2e9iA1 HIS 79 HD2 0.16 -0.11 -0.18 -0.04 6.97 6.80 2e9iA1 HIS 79 HE1 -0.01 0.03 -0.11 -0.04 7.75 7.61 2e9iA1 THR 80 H -0.02 0.41 0.22 -0.55 8.28 8.34 2e9iA1 THR 80 HA 0.07 0.37 1.03 -0.75 4.39 5.11 2e9iA1 THR 80 HB 0.02 -0.02 0.07 -0.04 4.32 4.35 2e9iA1 THR 80 HG23 0.06 0.00 -0.26 -0.04 1.22 0.98 2e9iA1 VAL 81 H 0.27 0.81 0.30 -0.55 8.24 9.07 2e9iA1 VAL 81 HA 0.10 0.07 0.76 -0.75 4.13 4.32 2e9iA1 VAL 81 HB 0.37 -0.03 0.15 -0.04 2.12 2.57 2e9iA1 VAL 81 HG13 0.05 -0.02 -0.21 -0.04 0.97 0.75 2e9iA1 VAL 81 HG23 0.34 -0.00 -0.12 -0.04 0.95 1.13 2e9iA1 SER 82 H 0.09 0.60 0.26 -0.55 8.46 8.86 2e9iA1 SER 82 HA 0.17 0.10 0.95 -0.75 4.49 4.96 2e9iA1 SER 82 HB2 0.08 0.13 0.26 -0.04 3.95 4.38 2e9iA1 SER 82 HB3 0.07 -0.03 0.04 -0.04 3.93 3.97 2e9iA1 VAL 83 H 0.19 0.19 0.00 -0.55 8.24 8.07 2e9iA1 VAL 83 HA 0.05 0.40 1.02 -0.75 4.13 4.85 2e9iA1 VAL 83 HB 0.31 -0.01 0.10 -0.04 2.12 2.48 2e9iA1 VAL 83 HG13 0.07 0.00 -0.22 -0.04 0.97 0.78 2e9iA1 VAL 83 HG23 0.09 -0.01 -0.20 -0.04 0.95 0.78 2e9iA1 LYS 84 H -0.02 0.48 0.22 -0.55 8.42 8.54 2e9iA1 LYS 84 HA -0.11 0.25 0.83 -0.75 4.32 4.53 2e9iA1 LYS 84 HB2 -0.14 0.09 0.00 -0.04 1.87 1.78 2e9iA1 LYS 84 HB3 -0.14 -0.23 -0.14 -0.04 1.79 1.23 2e9iA1 LYS 84 HG2 -0.83 -0.01 -0.37 -0.04 1.46 0.22 2e9iA1 LYS 84 HG3 -0.76 -0.01 -0.36 -0.04 1.46 0.29 2e9iA1 LYS 84 HD2 -0.15 -0.06 -0.17 -0.04 1.69 1.27 2e9iA1 LYS 84 HD3 -0.26 0.03 -0.16 -0.04 1.68 1.25 2e9iA1 LYS 84 HE2 -0.16 0.01 -0.13 -0.04 2.99 2.66 2e9iA1 LYS 84 HE3 -0.12 0.01 -0.10 -0.04 2.99 2.75 2e9iA1 TYR 85 H 0.07 0.79 0.19 -0.55 8.29 8.79 2e9iA1 TYR 85 HA -0.03 0.20 0.98 -0.75 4.56 4.96 2e9iA1 TYR 85 HB2 -0.02 -0.00 -0.07 -0.04 3.06 2.93 2e9iA1 TYR 85 HB3 -0.01 0.08 0.13 -0.04 2.98 3.13 2e9iA1 TYR 85 HD2 -0.01 0.03 -0.13 -0.04 7.15 7.00 2e9iA1 TYR 85 HE2 -0.00 -0.03 -0.08 -0.04 6.85 6.69 2e9iA1 ARG 86 H -0.09 0.41 0.11 -0.55 8.46 8.34 2e9iA1 ARG 86 HA -0.17 0.08 0.31 -0.75 4.34 3.81 2e9iA1 ARG 86 HB2 -0.76 0.22 -0.09 -0.04 1.90 1.23 2e9iA1 ARG 86 HB3 -0.30 -0.01 0.20 -0.04 1.80 1.64 2e9iA1 ARG 86 HG2 -0.23 0.04 0.04 -0.04 1.67 1.48 2e9iA1 ARG 86 HG3 -0.85 -0.05 -0.21 -0.04 1.67 0.53 2e9iA1 ARG 86 HD2 -0.16 -0.05 -0.05 -0.04 3.22 2.91 2e9iA1 ARG 86 HD3 -0.61 0.02 -0.07 -0.04 3.22 2.52 2e9iA1 GLY 87 H -0.09 -0.01 -0.40 -0.55 8.43 7.38 2e9iA1 GLY 87 HA2 -0.06 -0.03 0.18 -0.51 4.01 3.59 2e9iA1 GLY 87 HA3 -0.06 0.16 0.56 -0.51 4.01 4.16 2e9iA1 GLN 88 H -0.06 -0.10 -0.22 -0.55 8.47 7.54 2e9iA1 GLN 88 HA 0.04 0.07 0.51 -0.75 4.36 4.23 2e9iA1 GLN 88 HB2 0.00 0.13 -0.08 -0.04 2.15 2.16 2e9iA1 GLN 88 HB3 0.05 0.03 -0.06 -0.04 2.02 1.99 2e9iA1 GLN 88 HG2 0.00 0.07 0.19 -0.04 2.40 2.62 2e9iA1 GLN 88 HG3 -0.05 0.08 -0.55 -0.04 2.39 1.82 2e9iA1 GLN 88 HE21 0.00 0.02 0.02 -0.04 6.97 6.98 2e9iA1 GLN 88 HE22 0.01 -0.06 -0.01 -0.04 7.69 7.59 2e9iA1 HIS 89 H 0.20 0.15 0.07 -0.55 8.41 8.29 2e9iA1 HIS 89 HA 0.04 0.07 0.53 -0.75 4.63 4.52 2e9iA1 HIS 89 HB2 -0.01 -0.02 0.13 -0.04 3.26 3.32 2e9iA1 HIS 89 HB3 -0.03 0.17 -0.06 -0.04 3.20 3.24 2e9iA1 HIS 89 HD2 -0.01 -0.02 -0.04 -0.04 6.97 6.86 2e9iA1 HIS 89 HE1 0.01 -0.02 -0.09 -0.04 7.75 7.61 2e9iA1 VAL 90 H 0.09 0.30 0.27 -0.55 8.24 8.35 2e9iA1 VAL 90 HA 0.08 0.09 0.45 -0.75 4.13 4.00 2e9iA1 VAL 90 HB 0.10 -0.11 0.16 -0.04 2.12 2.23 2e9iA1 VAL 90 HG13 0.09 0.01 -0.02 -0.04 0.97 1.01 2e9iA1 VAL 90 HG23 0.21 0.04 -0.11 -0.04 0.95 1.05 2e9iA1 THR 91 H 0.07 0.11 0.13 -0.55 8.28 8.03 2e9iA1 THR 91 HA 0.00 0.05 0.50 -0.75 4.39 4.19 2e9iA1 THR 91 HB 0.07 0.02 0.13 -0.04 4.32 4.50 2e9iA1 THR 91 HG23 0.03 -0.01 0.01 -0.04 1.22 1.20 2e9iA1 GLY 92 H -0.08 0.14 0.21 -0.55 8.43 8.16 2e9iA1 GLY 92 HA2 -0.18 0.00 0.31 -0.51 4.01 3.63 2e9iA1 GLY 92 HA3 -0.14 0.08 0.54 -0.51 4.01 3.98 2e9iA1 SER 93 H -0.24 0.23 -0.05 -0.55 8.46 7.85 2e9iA1 SER 93 HA -0.70 0.01 0.59 -0.75 4.49 3.64 2e9iA1 SER 93 HB2 -0.12 0.01 -0.31 -0.04 3.95 3.50 2e9iA1 SER 93 HB3 0.11 -0.02 -0.05 -0.04 3.93 3.93 2e9iA1 PRO 94 HA 0.06 0.02 0.47 -0.51 4.44 4.48 2e9iA1 PRO 94 HB2 0.07 0.04 -0.13 -0.04 2.28 2.22 2e9iA1 PRO 94 HB3 0.13 -0.04 0.06 -0.04 2.02 2.13 2e9iA1 PRO 94 HG2 -0.04 0.01 -0.04 -0.04 2.03 1.92 2e9iA1 PRO 94 HG3 -0.04 0.01 0.01 -0.04 2.03 1.97 2e9iA1 PRO 94 HD2 -0.14 0.10 0.27 -0.04 3.68 3.87 2e9iA1 PRO 94 HD3 -0.28 0.05 0.18 -0.04 3.65 3.56 2e9iA1 PHE 95 H 0.30 0.42 0.31 -0.55 8.34 8.82 2e9iA1 PHE 95 HA 0.10 0.22 0.88 -0.75 4.62 5.08 2e9iA1 PHE 95 HB2 0.17 -0.15 0.18 -0.04 3.15 3.31 2e9iA1 PHE 95 HB3 0.17 0.02 0.01 -0.04 3.06 3.22 2e9iA1 PHE 95 HD2 0.08 -0.10 0.04 -0.04 7.28 7.26 2e9iA1 PHE 95 HE2 0.05 -0.09 -0.04 -0.04 7.38 7.26 2e9iA1 PHE 95 HZ 0.04 0.06 -0.12 -0.04 7.32 7.26 2e9iA1 GLN 96 H 0.18 0.23 0.18 -0.55 8.47 8.52 2e9iA1 GLN 96 HA 0.10 0.32 1.11 -0.75 4.36 5.13 2e9iA1 GLN 96 HB2 0.07 -0.01 0.10 -0.04 2.15 2.26 2e9iA1 GLN 96 HB3 0.05 -0.00 -0.05 -0.04 2.02 1.97 2e9iA1 GLN 96 HG2 0.02 0.06 -0.09 -0.04 2.40 2.35 2e9iA1 GLN 96 HG3 0.04 -0.03 -0.28 -0.04 2.39 2.08 2e9iA1 GLN 96 HE21 -0.00 0.00 -0.13 -0.04 6.97 6.80 2e9iA1 GLN 96 HE22 -0.00 -0.01 -0.08 -0.04 7.69 7.56 2e9iA1 PHE 97 H -0.18 0.56 0.29 -0.55 8.34 8.46 2e9iA1 PHE 97 HA 0.05 0.12 0.72 -0.75 4.62 4.76 2e9iA1 PHE 97 HB2 0.03 0.05 0.05 -0.04 3.15 3.23 2e9iA1 PHE 97 HB3 0.08 0.03 -0.25 -0.04 3.06 2.88 2e9iA1 PHE 97 HD2 0.05 0.07 -0.37 -0.04 7.28 6.98 2e9iA1 PHE 97 HE2 0.04 0.00 -0.15 -0.04 7.38 7.24 2e9iA1 PHE 97 HZ 0.24 -0.04 -0.10 -0.04 7.32 7.38 2e9iA1 THR 98 H 0.14 0.17 0.19 -0.55 8.28 8.23 2e9iA1 THR 98 HA -0.05 0.04 0.83 -0.75 4.39 4.47 2e9iA1 THR 98 HB 0.05 0.00 0.13 -0.04 4.32 4.46 2e9iA1 THR 98 HG23 0.01 0.03 0.01 -0.04 1.22 1.23 2e9iA1 VAL 99 H -0.09 0.12 0.24 -0.55 8.24 7.96 2e9iA1 VAL 99 HA 0.02 0.32 0.80 -0.75 4.13 4.52 2e9iA1 VAL 99 HB -0.14 -0.04 -0.03 -0.04 2.12 1.87 2e9iA1 VAL 99 HG13 -0.05 0.03 -0.38 -0.04 0.97 0.53 2e9iA1 VAL 99 HG23 -0.73 0.02 -0.06 -0.04 0.95 0.14 2e9iA1 GLY 100 H -0.01 0.38 0.22 -0.55 8.43 8.48 2e9iA1 GLY 100 HA2 0.00 0.10 0.63 -0.51 4.01 4.23 2e9iA1 GLY 100 HA3 0.00 0.04 0.29 -0.51 4.01 3.84 2e9iA1 PRO 101 HA 0.00 0.03 0.49 -0.51 4.44 4.45 2e9iA1 PRO 101 HB2 0.00 0.08 -0.08 -0.04 2.28 2.24 2e9iA1 PRO 101 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 2e9iA1 PRO 101 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 2e9iA1 PRO 101 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 2e9iA1 PRO 101 HD2 0.01 0.12 0.23 -0.04 3.68 3.99 2e9iA1 PRO 101 HD3 0.01 0.14 0.15 -0.04 3.65 3.91 2e9iA1 LEU 102 H -0.00 0.13 0.17 -0.55 8.37 8.13 2e9iA1 LEU 102 HA -0.01 0.12 0.75 -0.75 4.35 4.46 2e9iA1 LEU 102 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.66 2e9iA1 LEU 102 HB3 -0.01 -0.01 0.19 -0.04 1.64 1.77 2e9iA1 LEU 102 HG -0.01 0.03 -0.06 -0.04 1.64 1.56 2e9iA1 LEU 102 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.83 2e9iA1 LEU 102 HD23 -0.01 0.03 -0.28 -0.04 0.89 0.59 2e9iA1 GLY 103 H -0.00 0.17 0.09 -0.55 8.43 8.14 2e9iA1 GLY 103 HA2 -0.00 0.15 0.68 -0.51 4.01 4.32 2e9iA1 GLY 103 HA3 -0.00 -0.06 0.38 -0.51 4.01 3.81 2e9iA1 GLU 104 H -0.00 0.07 0.11 -0.55 8.60 8.23 2e9iA1 GLU 104 HA -0.00 0.19 0.69 -0.75 4.29 4.41 2e9iA1 GLU 104 HB2 -0.00 -0.12 0.13 -0.04 2.09 2.05 2e9iA1 GLU 104 HB3 -0.00 0.03 0.05 -0.04 1.99 2.03 2e9iA1 GLU 104 HG2 -0.00 -0.01 -0.04 -0.04 2.34 2.25 2e9iA1 GLU 104 HG3 -0.00 -0.03 -0.32 -0.04 2.34 1.95 2e9iA1 GLY 105 H -0.00 0.06 0.12 -0.55 8.43 8.05 2e9iA1 GLY 105 HA2 -0.01 0.20 0.61 -0.51 4.01 4.30 2e9iA1 GLY 105 HA3 -0.01 -0.01 0.33 -0.51 4.01 3.81 2e9iA1 GLY 106 H -0.00 0.03 0.02 -0.55 8.43 7.93 2e9iA1 GLY 106 HA2 -0.00 0.06 0.09 -0.51 4.01 3.65 2e9iA1 GLY 106 HA3 -0.00 0.25 0.52 -0.51 4.01 4.26