============================================================================= 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 -7.476 0.984 8.059 -99.200 -91.000 HIS 67 0.900 -2.213 -12.074 6.796 -99.200 -91.000 PHE 71 1.000 -7.256 -1.921 -1.571 -99.200 -91.000 HIS 79 0.900 -6.455 5.711 -6.398 -99.200 -91.000 TYR 85 0.840 3.286 -6.264 13.467 -99.200 -91.000 HIS 89 0.900 3.313 4.162 7.823 -99.200 -91.000 PHE 95 1.000 3.048 -1.127 1.045 -99.200 -91.000 PHE 97 1.000 -3.187 1.620 -5.422 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2e9iA16 GLY 1 HA2 -0.00 -0.07 0.21 -0.51 4.01 3.64 2e9iA16 GLY 1 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.58 2e9iA16 SER 2 H -0.00 0.15 0.04 -0.55 8.46 8.10 2e9iA16 SER 2 HA -0.00 0.01 0.50 -0.75 4.49 4.24 2e9iA16 SER 2 HB2 -0.00 0.22 -0.17 -0.04 3.95 3.96 2e9iA16 SER 2 HB3 -0.00 -0.05 -0.03 -0.04 3.93 3.80 2e9iA16 SER 3 H -0.00 0.16 0.16 -0.55 8.46 8.24 2e9iA16 SER 3 HA -0.00 0.23 0.96 -0.75 4.49 4.92 2e9iA16 SER 3 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.95 2e9iA16 SER 3 HB3 -0.00 0.02 -0.02 -0.04 3.93 3.88 2e9iA16 GLY 4 H -0.00 0.13 0.06 -0.55 8.43 8.07 2e9iA16 GLY 4 HA2 -0.00 -0.02 0.40 -0.51 4.01 3.87 2e9iA16 GLY 4 HA3 -0.00 0.16 0.60 -0.51 4.01 4.26 2e9iA16 SER 5 H -0.00 0.25 0.22 -0.55 8.46 8.38 2e9iA16 SER 5 HA -0.00 0.15 0.61 -0.75 4.49 4.49 2e9iA16 SER 5 HB2 -0.00 -0.05 -0.05 -0.04 3.95 3.80 2e9iA16 SER 5 HB3 -0.00 0.04 0.13 -0.04 3.93 4.06 2e9iA16 SER 6 H -0.00 0.31 0.24 -0.55 8.46 8.45 2e9iA16 SER 6 HA -0.00 0.10 0.50 -0.75 4.49 4.33 2e9iA16 SER 6 HB2 -0.00 -0.02 -0.14 -0.04 3.95 3.74 2e9iA16 SER 6 HB3 -0.00 -0.06 0.08 -0.04 3.93 3.91 2e9iA16 GLY 7 H -0.00 0.09 0.07 -0.55 8.43 8.04 2e9iA16 GLY 7 HA2 -0.00 -0.03 0.43 -0.51 4.01 3.90 2e9iA16 GLY 7 HA3 -0.00 0.23 0.91 -0.51 4.01 4.63 2e9iA16 ARG 8 H -0.00 0.23 0.22 -0.55 8.46 8.35 2e9iA16 ARG 8 HA -0.00 0.17 0.63 -0.75 4.34 4.38 2e9iA16 ARG 8 HB2 -0.01 0.02 0.02 -0.04 1.90 1.89 2e9iA16 ARG 8 HB3 -0.01 0.12 -0.12 -0.04 1.80 1.75 2e9iA16 ARG 8 HG2 -0.01 0.03 -0.09 -0.04 1.67 1.56 2e9iA16 ARG 8 HG3 -0.00 -0.13 0.01 -0.04 1.67 1.50 2e9iA16 ARG 8 HD2 -0.00 -0.02 -0.21 -0.04 3.22 2.95 2e9iA16 ARG 8 HD3 -0.01 0.02 -0.23 -0.04 3.22 2.97 2e9iA16 VAL 9 H -0.00 0.27 0.15 -0.55 8.24 8.10 2e9iA16 VAL 9 HA -0.00 0.07 0.75 -0.75 4.13 4.19 2e9iA16 VAL 9 HB -0.00 -0.02 0.02 -0.04 2.12 2.08 2e9iA16 VAL 9 HG13 -0.00 -0.01 0.01 -0.04 0.97 0.92 2e9iA16 VAL 9 HG23 -0.00 -0.01 -0.16 -0.04 0.95 0.74 2e9iA16 LYS 10 H -0.00 0.09 0.13 -0.55 8.42 8.09 2e9iA16 LYS 10 HA -0.00 0.17 0.66 -0.75 4.32 4.40 2e9iA16 LYS 10 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.88 2e9iA16 LYS 10 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.78 2e9iA16 LYS 10 HG2 -0.00 0.03 -0.01 -0.04 1.46 1.44 2e9iA16 LYS 10 HG3 -0.00 0.05 -0.02 -0.04 1.46 1.44 2e9iA16 LYS 10 HD2 -0.01 0.03 -0.08 -0.04 1.69 1.59 2e9iA16 LYS 10 HD3 -0.00 -0.13 -0.07 -0.04 1.68 1.44 2e9iA16 LYS 10 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 2e9iA16 LYS 10 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.94 2e9iA16 GLU 11 H 0.00 0.19 0.09 -0.55 8.60 8.34 2e9iA16 GLU 11 HA -0.00 0.13 0.82 -0.75 4.29 4.48 2e9iA16 GLU 11 HB2 0.01 -0.02 0.06 -0.04 2.09 2.09 2e9iA16 GLU 11 HB3 0.01 0.03 -0.03 -0.04 1.99 1.95 2e9iA16 GLU 11 HG2 0.00 0.10 -0.32 -0.04 2.34 2.09 2e9iA16 GLU 11 HG3 0.00 -0.02 -0.06 -0.04 2.34 2.23 2e9iA16 SER 12 H -0.01 0.18 0.10 -0.55 8.46 8.18 2e9iA16 SER 12 HA -0.02 0.19 0.92 -0.75 4.49 4.83 2e9iA16 SER 12 HB2 -0.01 -0.04 -0.03 -0.04 3.95 3.83 2e9iA16 SER 12 HB3 -0.02 0.00 -0.02 -0.04 3.93 3.85 2e9iA16 ILE 13 H -0.06 0.21 0.14 -0.55 8.25 7.99 2e9iA16 ILE 13 HA -0.03 0.15 0.95 -0.75 4.18 4.49 2e9iA16 ILE 13 HB -0.11 0.08 0.14 -0.04 1.89 1.97 2e9iA16 ILE 13 HG12 -0.02 0.01 -0.11 -0.04 1.49 1.32 2e9iA16 ILE 13 HG13 -0.03 -0.09 -0.39 -0.04 1.21 0.66 2e9iA16 ILE 13 HG23 -0.06 0.01 -0.19 -0.04 0.93 0.65 2e9iA16 ILE 13 HD13 -0.03 0.03 -0.03 -0.04 0.88 0.81 2e9iA16 THR 14 H -0.03 0.20 0.08 -0.55 8.28 7.98 2e9iA16 THR 14 HA -0.04 0.18 0.92 -0.75 4.39 4.70 2e9iA16 THR 14 HB -0.02 0.01 -0.02 -0.04 4.32 4.25 2e9iA16 THR 14 HG23 -0.02 0.01 -0.17 -0.04 1.22 1.00 2e9iA16 ARG 15 H -0.04 0.32 0.09 -0.55 8.46 8.28 2e9iA16 ARG 15 HA -0.01 0.02 0.49 -0.75 4.34 4.09 2e9iA16 ARG 15 HB2 -0.02 0.04 -0.44 -0.04 1.90 1.43 2e9iA16 ARG 15 HB3 -0.02 0.01 -0.15 -0.04 1.80 1.60 2e9iA16 ARG 15 HG2 -0.00 -0.03 -0.04 -0.04 1.67 1.56 2e9iA16 ARG 15 HG3 0.00 0.02 0.07 -0.04 1.67 1.72 2e9iA16 ARG 15 HD2 -0.01 0.19 0.25 -0.04 3.22 3.61 2e9iA16 ARG 15 HD3 -0.00 -0.04 0.04 -0.04 3.22 3.18 2e9iA16 THR 16 H 0.00 0.15 0.15 -0.55 8.28 8.03 2e9iA16 THR 16 HA 0.01 0.21 0.96 -0.75 4.39 4.81 2e9iA16 THR 16 HB 0.00 -0.01 0.01 -0.04 4.32 4.28 2e9iA16 THR 16 HG23 0.01 -0.01 0.06 -0.04 1.22 1.25 2e9iA16 SER 17 H 0.04 0.29 0.26 -0.55 8.46 8.51 2e9iA16 SER 17 HA 0.05 0.09 0.66 -0.75 4.49 4.53 2e9iA16 SER 17 HB2 0.09 0.04 -0.04 -0.04 3.95 4.00 2e9iA16 SER 17 HB3 0.09 0.04 0.13 -0.04 3.93 4.15 2e9iA16 ARG 18 H 0.06 0.18 0.22 -0.55 8.46 8.37 2e9iA16 ARG 18 HA 0.11 0.31 0.94 -0.75 4.34 4.93 2e9iA16 ARG 18 HB2 0.06 -0.00 0.16 -0.04 1.90 2.08 2e9iA16 ARG 18 HB3 0.06 0.01 -0.11 -0.04 1.80 1.71 2e9iA16 ARG 18 HG2 0.04 -0.05 -0.01 -0.04 1.67 1.61 2e9iA16 ARG 18 HG3 0.03 0.02 -0.32 -0.04 1.67 1.36 2e9iA16 ARG 18 HD2 0.03 0.00 -0.05 -0.04 3.22 3.17 2e9iA16 ARG 18 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.13 2e9iA16 ALA 19 H 0.06 0.24 0.21 -0.55 8.40 8.37 2e9iA16 ALA 19 HA 0.01 0.23 0.91 -0.75 4.34 4.74 2e9iA16 ALA 19 HB3 -0.01 0.03 0.02 -0.04 1.41 1.40 2e9iA16 PRO 20 HA -0.02 0.09 0.38 -0.51 4.44 4.38 2e9iA16 PRO 20 HB2 -0.02 0.02 0.10 -0.04 2.28 2.34 2e9iA16 PRO 20 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2e9iA16 PRO 20 HG2 -0.03 0.05 0.01 -0.04 2.03 2.01 2e9iA16 PRO 20 HG3 -0.01 0.05 0.07 -0.04 2.03 2.09 2e9iA16 PRO 20 HD2 -0.02 0.12 0.24 -0.04 3.68 3.98 2e9iA16 PRO 20 HD3 -0.00 0.16 0.17 -0.04 3.65 3.93 2e9iA16 SER 21 H -0.06 -0.02 -0.87 -0.55 8.46 6.96 2e9iA16 SER 21 HA -0.08 0.06 0.59 -0.75 4.49 4.30 2e9iA16 SER 21 HB2 -0.15 0.11 0.02 -0.04 3.95 3.89 2e9iA16 SER 21 HB3 -0.10 -0.04 0.05 -0.04 3.93 3.80 2e9iA16 VAL 22 H -0.08 0.18 0.20 -0.55 8.24 8.00 2e9iA16 VAL 22 HA -0.07 0.00 0.31 -0.75 4.13 3.62 2e9iA16 VAL 22 HB -0.06 0.01 -0.07 -0.04 2.12 1.95 2e9iA16 VAL 22 HG13 -0.04 0.01 0.07 -0.04 0.97 0.97 2e9iA16 VAL 22 HG23 -0.08 -0.00 0.06 -0.04 0.95 0.89 2e9iA16 ALA 23 H -0.08 0.13 0.17 -0.55 8.40 8.07 2e9iA16 ALA 23 HA -0.24 0.16 0.90 -0.75 4.34 4.40 2e9iA16 ALA 23 HB3 -0.15 -0.01 0.00 -0.04 1.41 1.22 2e9iA16 THR 24 H -0.13 0.24 0.15 -0.55 8.28 7.99 2e9iA16 THR 24 HA -0.03 0.15 0.94 -0.75 4.39 4.68 2e9iA16 THR 24 HB -0.05 -0.01 -0.08 -0.04 4.32 4.13 2e9iA16 THR 24 HG23 -0.02 0.00 -0.04 -0.04 1.22 1.11 2e9iA16 VAL 25 H -0.00 0.23 0.18 -0.55 8.24 8.11 2e9iA16 VAL 25 HA 0.06 0.24 0.74 -0.75 4.13 4.42 2e9iA16 VAL 25 HB 0.05 0.04 0.08 -0.04 2.12 2.24 2e9iA16 VAL 25 HG13 0.03 -0.05 0.11 -0.04 0.97 1.02 2e9iA16 VAL 25 HG23 0.10 -0.05 -0.02 -0.04 0.95 0.94 2e9iA16 GLY 26 H 0.07 0.21 -0.02 -0.55 8.43 8.13 2e9iA16 GLY 26 HA2 0.04 -0.01 0.23 -0.51 4.01 3.76 2e9iA16 GLY 26 HA3 0.03 0.13 0.54 -0.51 4.01 4.20 2e9iA16 SER 27 H 0.01 0.24 -0.22 -0.55 8.46 7.94 2e9iA16 SER 27 HA -0.01 0.12 0.70 -0.75 4.49 4.55 2e9iA16 SER 27 HB2 -0.03 -0.03 -0.31 -0.04 3.95 3.53 2e9iA16 SER 27 HB3 -0.04 0.03 -0.22 -0.04 3.93 3.66 2e9iA16 ILE 28 H -0.03 0.14 0.01 -0.55 8.25 7.82 2e9iA16 ILE 28 HA -0.08 0.14 0.19 -0.75 4.18 3.68 2e9iA16 ILE 28 HB -0.04 -0.00 0.12 -0.04 1.89 1.93 2e9iA16 ILE 28 HG12 0.00 -0.02 -0.17 -0.04 1.49 1.26 2e9iA16 ILE 28 HG13 -0.01 -0.03 -0.04 -0.04 1.21 1.09 2e9iA16 ILE 28 HG23 -0.05 -0.01 -0.27 -0.04 0.93 0.55 2e9iA16 ILE 28 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 2e9iA16 CYS 29 H -0.26 0.59 0.47 -0.55 8.50 8.75 2e9iA16 CYS 29 HA -0.17 0.06 0.79 -0.75 4.58 4.51 2e9iA16 CYS 29 HB2 -0.21 -0.04 0.13 -0.04 2.97 2.81 2e9iA16 CYS 29 HB3 -0.41 0.02 0.28 -0.04 2.97 2.81 2e9iA16 ASP 30 H -0.14 0.16 0.14 -0.55 8.40 8.01 2e9iA16 ASP 30 HA -0.13 0.03 0.37 -0.75 4.63 4.14 2e9iA16 ASP 30 HB2 -0.07 -0.01 -0.12 -0.04 2.71 2.47 2e9iA16 ASP 30 HB3 -0.08 0.02 0.02 -0.04 2.70 2.62 2e9iA16 LEU 31 H -0.09 0.49 0.09 -0.55 8.37 8.32 2e9iA16 LEU 31 HA -0.13 0.14 0.84 -0.75 4.35 4.45 2e9iA16 LEU 31 HB2 -0.09 0.07 0.06 -0.04 1.64 1.63 2e9iA16 LEU 31 HB3 0.08 -0.03 0.30 -0.04 1.64 1.95 2e9iA16 LEU 31 HG -0.06 0.01 -0.31 -0.04 1.64 1.24 2e9iA16 LEU 31 HD13 -0.13 0.01 -0.05 -0.04 0.93 0.71 2e9iA16 LEU 31 HD23 0.13 -0.02 -0.08 -0.04 0.89 0.88 2e9iA16 ASN 32 H -0.08 0.22 0.09 -0.55 8.53 8.21 2e9iA16 ASN 32 HA -0.02 0.15 0.68 -0.75 4.76 4.81 2e9iA16 ASN 32 HB2 -0.04 0.00 0.03 -0.04 2.88 2.83 2e9iA16 ASN 32 HB3 -0.05 -0.01 0.13 -0.04 2.79 2.82 2e9iA16 ASN 32 HD21 -0.04 -0.02 -0.06 -0.04 7.03 6.87 2e9iA16 ASN 32 HD22 -0.02 -0.01 -0.13 -0.04 7.74 7.54 2e9iA16 LEU 33 H 0.00 0.50 0.32 -0.55 8.37 8.64 2e9iA16 LEU 33 HA -0.05 0.13 0.87 -0.75 4.35 4.55 2e9iA16 LEU 33 HB2 0.00 -0.02 0.04 -0.04 1.64 1.62 2e9iA16 LEU 33 HB3 -0.04 -0.00 -0.08 -0.04 1.64 1.48 2e9iA16 LEU 33 HG -0.06 0.00 -0.76 -0.04 1.64 0.78 2e9iA16 LEU 33 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 2e9iA16 LEU 33 HD23 -0.26 0.01 -0.11 -0.04 0.89 0.48 2e9iA16 LYS 34 H -0.01 0.16 0.05 -0.55 8.42 8.07 2e9iA16 LYS 34 HA 0.01 0.19 0.59 -0.75 4.32 4.36 2e9iA16 LYS 34 HB2 0.01 -0.03 0.21 -0.04 1.87 2.01 2e9iA16 LYS 34 HB3 0.01 0.04 0.11 -0.04 1.79 1.91 2e9iA16 LYS 34 HG2 -0.00 0.05 -0.01 -0.04 1.46 1.46 2e9iA16 LYS 34 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 2e9iA16 LYS 34 HD2 0.00 -0.01 0.04 -0.04 1.69 1.67 2e9iA16 LYS 34 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 2e9iA16 LYS 34 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 2e9iA16 LYS 34 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2e9iA16 ILE 35 H 0.06 0.45 0.13 -0.55 8.25 8.34 2e9iA16 ILE 35 HA -0.02 0.09 0.67 -0.75 4.18 4.17 2e9iA16 ILE 35 HB 0.10 -0.00 -0.05 -0.04 1.89 1.89 2e9iA16 ILE 35 HG12 -0.07 -0.02 -0.14 -0.04 1.49 1.21 2e9iA16 ILE 35 HG13 -0.01 -0.10 -0.37 -0.04 1.21 0.69 2e9iA16 ILE 35 HG23 -0.18 0.02 -0.18 -0.04 0.93 0.55 2e9iA16 ILE 35 HD13 -0.17 -0.01 -0.14 -0.04 0.88 0.52 2e9iA16 PRO 36 HA 0.01 0.14 0.39 -0.51 4.44 4.47 2e9iA16 PRO 36 HB2 -0.02 -0.15 0.19 -0.04 2.28 2.27 2e9iA16 PRO 36 HB3 -0.01 0.09 0.14 -0.04 2.02 2.20 2e9iA16 PRO 36 HG2 -0.11 -0.08 0.01 -0.04 2.03 1.82 2e9iA16 PRO 36 HG3 -0.05 0.08 0.08 -0.04 2.03 2.10 2e9iA16 PRO 36 HD2 -0.09 0.06 0.17 -0.04 3.68 3.78 2e9iA16 PRO 36 HD3 -0.03 0.24 0.23 -0.04 3.65 4.05 2e9iA16 GLU 37 H 0.00 0.13 0.14 -0.55 8.60 8.33 2e9iA16 GLU 37 HA 0.03 0.01 0.34 -0.75 4.29 3.92 2e9iA16 GLU 37 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 2e9iA16 GLU 37 HB3 0.02 0.01 -0.01 -0.04 1.99 1.97 2e9iA16 GLU 37 HG2 0.01 -0.00 0.08 -0.04 2.34 2.39 2e9iA16 GLU 37 HG3 0.01 0.00 0.09 -0.04 2.34 2.40 2e9iA16 ILE 38 H -0.05 -0.11 -0.76 -0.55 8.25 6.78 2e9iA16 ILE 38 HA -0.06 -0.07 0.27 -0.75 4.18 3.56 2e9iA16 ILE 38 HB -0.23 0.05 -0.11 -0.04 1.89 1.56 2e9iA16 ILE 38 HG12 -0.46 0.01 -0.01 -0.04 1.49 0.99 2e9iA16 ILE 38 HG13 -0.21 -0.08 -0.03 -0.04 1.21 0.85 2e9iA16 ILE 38 HG23 -0.43 -0.01 -0.24 -0.04 0.93 0.20 2e9iA16 ILE 38 HD13 -0.90 0.01 -0.04 -0.04 0.88 -0.09 2e9iA16 ASN 39 H 0.03 0.04 0.16 -0.55 8.53 8.21 2e9iA16 ASN 39 HA 0.15 0.26 0.83 -0.75 4.76 5.24 2e9iA16 ASN 39 HB2 0.07 -0.05 0.08 -0.04 2.88 2.94 2e9iA16 ASN 39 HB3 0.08 -0.09 0.13 -0.04 2.79 2.87 2e9iA16 ASN 39 HD21 0.05 -0.04 0.03 -0.04 7.03 7.02 2e9iA16 ASN 39 HD22 0.04 0.03 0.01 -0.04 7.74 7.78 2e9iA16 SER 40 H 0.18 0.22 0.16 -0.55 8.46 8.47 2e9iA16 SER 40 HA -0.06 0.09 0.42 -0.75 4.49 4.19 2e9iA16 SER 40 HB2 0.05 0.04 -0.01 -0.04 3.95 4.00 2e9iA16 SER 40 HB3 0.15 0.04 0.04 -0.04 3.93 4.12 2e9iA16 SER 41 H 0.07 0.05 -0.03 -0.55 8.46 8.00 2e9iA16 SER 41 HA 0.04 0.09 0.32 -0.75 4.49 4.20 2e9iA16 SER 41 HB2 0.04 0.05 0.08 -0.04 3.95 4.08 2e9iA16 SER 41 HB3 0.04 -0.02 0.12 -0.04 3.93 4.03 2e9iA16 ASP 42 H 0.07 -0.04 -0.95 -0.55 8.40 6.94 2e9iA16 ASP 42 HA 0.06 0.15 0.78 -0.75 4.63 4.86 2e9iA16 ASP 42 HB2 0.25 0.06 0.03 -0.04 2.71 3.01 2e9iA16 ASP 42 HB3 0.12 -0.03 0.03 -0.04 2.70 2.78 2e9iA16 MET 43 H 0.08 0.09 0.08 -0.55 8.47 8.18 2e9iA16 MET 43 HA 0.17 0.00 0.63 -0.75 4.52 4.57 2e9iA16 MET 43 HB2 -0.03 -0.03 0.10 -0.04 2.15 2.14 2e9iA16 MET 43 HB3 0.02 -0.06 -0.00 -0.04 2.03 1.94 2e9iA16 MET 43 HG2 0.10 -0.02 -0.05 -0.04 2.63 2.63 2e9iA16 MET 43 HG3 -0.04 0.01 -0.06 -0.04 2.56 2.43 2e9iA16 MET 43 HE3 -0.41 0.01 -0.31 -0.04 2.10 1.35 2e9iA16 SER 44 H 0.08 0.29 0.20 -0.55 8.46 8.48 2e9iA16 SER 44 HA 0.10 0.11 0.70 -0.75 4.49 4.65 2e9iA16 SER 44 HB2 0.08 -0.07 0.08 -0.04 3.95 4.00 2e9iA16 SER 44 HB3 0.26 -0.00 -0.02 -0.04 3.93 4.12 2e9iA16 ALA 45 H -0.05 0.22 0.10 -0.55 8.40 8.13 2e9iA16 ALA 45 HA 0.09 0.23 0.94 -0.75 4.34 4.84 2e9iA16 ALA 45 HB3 -0.04 -0.01 -0.12 -0.04 1.41 1.20 2e9iA16 HIS 46 H 0.09 0.31 0.06 -0.55 8.41 8.33 2e9iA16 HIS 46 HA -0.10 0.03 0.66 -0.75 4.63 4.46 2e9iA16 HIS 46 HB2 -0.02 -0.03 0.00 -0.04 3.26 3.17 2e9iA16 HIS 46 HB3 -0.04 0.23 0.10 -0.04 3.20 3.45 2e9iA16 HIS 46 HD2 -0.02 0.01 -0.03 -0.04 6.97 6.89 2e9iA16 HIS 46 HE1 -0.00 -0.04 -0.06 -0.04 7.75 7.60 2e9iA16 VAL 47 H -0.07 0.30 0.04 -0.55 8.24 7.96 2e9iA16 VAL 47 HA -0.03 0.31 1.18 -0.75 4.13 4.84 2e9iA16 VAL 47 HB -0.07 -0.07 0.07 -0.04 2.12 2.00 2e9iA16 VAL 47 HG13 0.09 0.06 -0.11 -0.04 0.97 0.98 2e9iA16 VAL 47 HG23 -0.59 -0.01 -0.21 -0.04 0.95 0.10 2e9iA16 THR 48 H -0.00 0.54 0.32 -0.55 8.28 8.59 2e9iA16 THR 48 HA -0.01 0.07 0.86 -0.75 4.39 4.55 2e9iA16 THR 48 HB -0.01 -0.04 0.05 -0.04 4.32 4.28 2e9iA16 THR 48 HG23 -0.03 0.00 -0.16 -0.04 1.22 1.00 2e9iA16 SER 49 H -0.04 0.62 0.33 -0.55 8.46 8.82 2e9iA16 SER 49 HA -0.14 0.19 0.73 -0.75 4.49 4.51 2e9iA16 SER 49 HB2 -0.08 -0.05 0.20 -0.04 3.95 3.98 2e9iA16 SER 49 HB3 -0.05 0.17 0.18 -0.04 3.93 4.19 2e9iA16 PRO 50 HA -0.05 0.15 0.36 -0.51 4.44 4.38 2e9iA16 PRO 50 HB2 -0.04 0.04 0.10 -0.04 2.28 2.34 2e9iA16 PRO 50 HB3 -0.06 0.05 0.21 -0.04 2.02 2.18 2e9iA16 PRO 50 HG2 -0.07 -0.02 0.01 -0.04 2.03 1.91 2e9iA16 PRO 50 HG3 -0.11 -0.15 0.04 -0.04 2.03 1.77 2e9iA16 PRO 50 HD2 -0.14 -0.04 0.27 -0.04 3.68 3.72 2e9iA16 PRO 50 HD3 -0.23 0.52 0.27 -0.04 3.65 4.16 2e9iA16 SER 51 H -0.05 -0.12 -0.73 -0.55 8.46 7.02 2e9iA16 SER 51 HA -0.02 0.25 0.87 -0.75 4.49 4.83 2e9iA16 SER 51 HB2 -0.02 0.06 0.01 -0.04 3.95 3.96 2e9iA16 SER 51 HB3 -0.02 0.01 -0.01 -0.04 3.93 3.87 2e9iA16 GLY 52 H -0.03 -0.06 0.04 -0.55 8.43 7.83 2e9iA16 GLY 52 HA2 -0.02 0.09 0.28 -0.51 4.01 3.85 2e9iA16 GLY 52 HA3 -0.02 0.14 0.56 -0.51 4.01 4.19 2e9iA16 ARG 53 H -0.02 -0.05 0.14 -0.55 8.46 7.97 2e9iA16 ARG 53 HA -0.01 0.13 0.58 -0.75 4.34 4.28 2e9iA16 ARG 53 HB2 -0.01 -0.10 0.17 -0.04 1.90 1.92 2e9iA16 ARG 53 HB3 -0.01 0.09 -0.01 -0.04 1.80 1.83 2e9iA16 ARG 53 HG2 -0.00 0.03 0.03 -0.04 1.67 1.69 2e9iA16 ARG 53 HG3 -0.00 0.05 0.06 -0.04 1.67 1.73 2e9iA16 ARG 53 HD2 -0.01 0.05 -0.03 -0.04 3.22 3.20 2e9iA16 ARG 53 HD3 -0.01 -0.10 -0.06 -0.04 3.22 3.01 2e9iA16 VAL 54 H -0.00 0.19 0.26 -0.55 8.24 8.14 2e9iA16 VAL 54 HA -0.00 0.17 1.13 -0.75 4.13 4.67 2e9iA16 VAL 54 HB -0.01 -0.02 0.09 -0.04 2.12 2.15 2e9iA16 VAL 54 HG13 0.02 0.02 -0.12 -0.04 0.97 0.84 2e9iA16 VAL 54 HG23 -0.02 0.00 -0.16 -0.04 0.95 0.74 2e9iA16 THR 55 H 0.01 0.75 0.34 -0.55 8.28 8.84 2e9iA16 THR 55 HA 0.03 0.18 0.96 -0.75 4.39 4.80 2e9iA16 THR 55 HB 0.02 0.01 0.16 -0.04 4.32 4.47 2e9iA16 THR 55 HG23 0.03 -0.02 -0.10 -0.04 1.22 1.09 2e9iA16 GLU 56 H 0.02 0.16 0.22 -0.55 8.60 8.45 2e9iA16 GLU 56 HA -0.10 0.20 1.04 -0.75 4.29 4.68 2e9iA16 GLU 56 HB2 0.10 0.01 0.04 -0.04 2.09 2.19 2e9iA16 GLU 56 HB3 0.01 -0.04 0.12 -0.04 1.99 2.04 2e9iA16 GLU 56 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.23 2e9iA16 GLU 56 HG3 -0.13 0.18 -0.08 -0.04 2.34 2.27 2e9iA16 ALA 57 H -0.41 0.43 0.29 -0.55 8.40 8.16 2e9iA16 ALA 57 HA -0.03 0.19 0.90 -0.75 4.34 4.65 2e9iA16 ALA 57 HB3 -0.20 -0.01 -0.21 -0.04 1.41 0.95 2e9iA16 GLU 58 H 0.06 0.27 0.14 -0.55 8.60 8.53 2e9iA16 GLU 58 HA -0.01 0.18 0.97 -0.75 4.29 4.69 2e9iA16 GLU 58 HB2 0.02 0.03 -0.03 -0.04 2.09 2.07 2e9iA16 GLU 58 HB3 0.04 0.05 0.14 -0.04 1.99 2.18 2e9iA16 GLU 58 HG2 0.03 -0.03 -0.28 -0.04 2.34 2.02 2e9iA16 GLU 58 HG3 0.02 -0.00 -0.04 -0.04 2.34 2.27 2e9iA16 ILE 59 H 0.02 0.20 0.11 -0.55 8.25 8.03 2e9iA16 ILE 59 HA 0.07 0.15 0.74 -0.75 4.18 4.38 2e9iA16 ILE 59 HB 0.07 -0.01 0.11 -0.04 1.89 2.02 2e9iA16 ILE 59 HG12 0.03 0.02 -0.20 -0.04 1.49 1.30 2e9iA16 ILE 59 HG13 0.01 -0.03 -0.20 -0.04 1.21 0.95 2e9iA16 ILE 59 HG23 0.19 -0.01 -0.22 -0.04 0.93 0.85 2e9iA16 ILE 59 HD13 0.00 -0.00 -0.13 -0.04 0.88 0.70 2e9iA16 VAL 60 H 0.05 0.66 0.24 -0.55 8.24 8.64 2e9iA16 VAL 60 HA 0.02 0.18 0.81 -0.75 4.13 4.38 2e9iA16 VAL 60 HB 0.01 -0.00 0.18 -0.04 2.12 2.26 2e9iA16 VAL 60 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.85 2e9iA16 VAL 60 HG23 0.02 -0.04 -0.05 -0.04 0.95 0.84 2e9iA16 PRO 61 HA -0.19 0.15 0.56 -0.51 4.44 4.45 2e9iA16 PRO 61 HB2 -0.07 -0.02 0.13 -0.04 2.28 2.28 2e9iA16 PRO 61 HB3 -0.07 0.01 0.16 -0.04 2.02 2.08 2e9iA16 PRO 61 HG2 -0.02 0.02 0.21 -0.04 2.03 2.19 2e9iA16 PRO 61 HG3 -0.01 0.02 0.15 -0.04 2.03 2.16 2e9iA16 PRO 61 HD2 -0.00 0.07 0.28 -0.04 3.68 3.99 2e9iA16 PRO 61 HD3 0.01 0.26 0.30 -0.04 3.65 4.18 2e9iA16 MET 62 H -0.15 0.54 0.17 -0.55 8.47 8.48 2e9iA16 MET 62 HA -0.05 0.16 0.80 -0.75 4.52 4.68 2e9iA16 MET 62 HB2 -0.06 -0.01 -0.13 -0.04 2.15 1.91 2e9iA16 MET 62 HB3 -0.04 -0.02 0.11 -0.04 2.03 2.04 2e9iA16 MET 62 HG2 -0.03 0.06 -0.36 -0.04 2.63 2.26 2e9iA16 MET 62 HG3 -0.03 -0.04 -0.15 -0.04 2.56 2.30 2e9iA16 MET 62 HE3 -0.02 -0.01 -0.10 -0.04 2.10 1.94 2e9iA16 GLY 63 H -0.08 0.12 -0.36 -0.55 8.43 7.55 2e9iA16 GLY 63 HA2 -0.05 -0.01 0.26 -0.51 4.01 3.70 2e9iA16 GLY 63 HA3 -0.05 0.20 0.85 -0.51 4.01 4.50 2e9iA16 LYS 64 H -0.04 0.12 0.13 -0.55 8.42 8.08 2e9iA16 LYS 64 HA -0.04 0.07 0.57 -0.75 4.32 4.17 2e9iA16 LYS 64 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.89 2e9iA16 LYS 64 HB3 -0.02 0.03 0.05 -0.04 1.79 1.82 2e9iA16 LYS 64 HG2 -0.01 0.05 -0.10 -0.04 1.46 1.37 2e9iA16 LYS 64 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.46 2e9iA16 LYS 64 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 2e9iA16 LYS 64 HD3 -0.00 0.02 -0.05 -0.04 1.68 1.60 2e9iA16 LYS 64 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 2e9iA16 LYS 64 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 2e9iA16 ASN 65 H -0.01 0.12 0.10 -0.55 8.53 8.18 2e9iA16 ASN 65 HA 0.06 0.24 0.17 -0.75 4.76 4.48 2e9iA16 ASN 65 HB2 0.00 0.05 -0.09 -0.04 2.88 2.80 2e9iA16 ASN 65 HB3 0.02 0.10 0.16 -0.04 2.79 3.03 2e9iA16 ASN 65 HD21 0.00 0.05 -0.09 -0.04 7.03 6.96 2e9iA16 ASN 65 HD22 0.00 -0.04 -0.05 -0.04 7.74 7.62 2e9iA16 SER 66 H -0.14 0.11 -0.79 -0.55 8.46 7.08 2e9iA16 SER 66 HA -0.00 0.15 0.89 -0.75 4.49 4.78 2e9iA16 SER 66 HB2 -0.09 -0.10 -0.59 -0.04 3.95 3.14 2e9iA16 SER 66 HB3 -0.06 -0.06 -0.14 -0.04 3.93 3.63 2e9iA16 HIS 67 H 0.08 0.36 0.21 -0.55 8.41 8.52 2e9iA16 HIS 67 HA -0.01 0.17 0.92 -0.75 4.63 4.96 2e9iA16 HIS 67 HB2 -0.01 0.03 0.03 -0.04 3.26 3.27 2e9iA16 HIS 67 HB3 -0.00 -0.06 -0.09 -0.04 3.20 3.00 2e9iA16 HIS 67 HD2 -0.02 0.07 -0.35 -0.04 6.97 6.62 2e9iA16 HIS 67 HE1 -0.00 -0.31 0.04 -0.04 7.75 7.44 2e9iA16 CYS 68 H 0.06 0.49 0.18 -0.55 8.50 8.68 2e9iA16 CYS 68 HA 0.02 0.28 0.92 -0.75 4.58 5.05 2e9iA16 CYS 68 HB2 -0.01 0.01 -0.16 -0.04 2.97 2.77 2e9iA16 CYS 68 HB3 -0.00 -0.03 0.10 -0.04 2.97 3.00 2e9iA16 VAL 69 H 0.05 0.62 0.18 -0.55 8.24 8.54 2e9iA16 VAL 69 HA 0.09 0.36 0.99 -0.75 4.13 4.82 2e9iA16 VAL 69 HB 0.21 0.02 0.15 -0.04 2.12 2.46 2e9iA16 VAL 69 HG13 0.19 -0.01 -0.25 -0.04 0.97 0.86 2e9iA16 VAL 69 HG23 0.07 -0.04 -0.17 -0.04 0.95 0.76 2e9iA16 ARG 70 H 0.08 0.35 0.25 -0.55 8.46 8.59 2e9iA16 ARG 70 HA -0.13 0.30 0.82 -0.75 4.34 4.57 2e9iA16 ARG 70 HB2 -0.04 0.00 -0.16 -0.04 1.90 1.66 2e9iA16 ARG 70 HB3 -0.04 -0.03 -0.12 -0.04 1.80 1.58 2e9iA16 ARG 70 HG2 0.02 0.06 0.11 -0.04 1.67 1.82 2e9iA16 ARG 70 HG3 0.04 -0.03 0.13 -0.04 1.67 1.77 2e9iA16 ARG 70 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2e9iA16 ARG 70 HD3 -0.01 -0.00 -0.07 -0.04 3.22 3.10 2e9iA16 PHE 71 H -0.45 0.50 0.21 -0.55 8.34 8.05 2e9iA16 PHE 71 HA 0.01 0.10 0.57 -0.75 4.62 4.55 2e9iA16 PHE 71 HB2 0.04 -0.03 -0.01 -0.04 3.15 3.12 2e9iA16 PHE 71 HB3 0.01 0.03 -0.15 -0.04 3.06 2.91 2e9iA16 PHE 71 HD2 0.06 -0.06 -0.51 -0.04 7.28 6.72 2e9iA16 PHE 71 HE2 0.16 0.00 -0.12 -0.04 7.38 7.38 2e9iA16 PHE 71 HZ 0.09 0.00 -0.12 -0.04 7.32 7.25 2e9iA16 VAL 72 H 0.23 0.17 0.05 -0.55 8.24 8.14 2e9iA16 VAL 72 HA 0.04 0.38 0.79 -0.75 4.13 4.58 2e9iA16 VAL 72 HB 0.10 0.00 0.16 -0.04 2.12 2.34 2e9iA16 VAL 72 HG13 0.05 0.02 -0.25 -0.04 0.97 0.75 2e9iA16 VAL 72 HG23 0.05 0.01 -0.20 -0.04 0.95 0.77 2e9iA16 PRO 73 HA 0.46 0.04 0.35 -0.51 4.44 4.78 2e9iA16 PRO 73 HB2 0.53 0.01 0.08 -0.04 2.28 2.85 2e9iA16 PRO 73 HB3 0.85 0.01 0.01 -0.04 2.02 2.85 2e9iA16 PRO 73 HG2 0.07 0.18 0.19 -0.04 2.03 2.43 2e9iA16 PRO 73 HG3 -0.07 0.03 0.11 -0.04 2.03 2.06 2e9iA16 PRO 73 HD2 -0.03 0.28 0.42 -0.04 3.68 4.30 2e9iA16 PRO 73 HD3 -0.18 0.21 -0.04 -0.04 3.65 3.60 2e9iA16 GLN 74 H 0.21 0.37 0.28 -0.55 8.47 8.78 2e9iA16 GLN 74 HA 0.27 0.16 0.97 -0.75 4.36 5.00 2e9iA16 GLN 74 HB2 0.09 0.03 -0.02 -0.04 2.15 2.21 2e9iA16 GLN 74 HB3 0.11 -0.10 -0.04 -0.04 2.02 1.95 2e9iA16 GLN 74 HG2 0.11 0.10 0.00 -0.04 2.40 2.57 2e9iA16 GLN 74 HG3 0.10 -0.00 0.24 -0.04 2.39 2.68 2e9iA16 GLN 74 HE21 0.07 0.02 0.04 -0.04 6.97 7.07 2e9iA16 GLN 74 HE22 0.05 -0.01 0.01 -0.04 7.69 7.70 2e9iA16 GLU 75 H 0.27 0.28 0.09 -0.55 8.60 8.70 2e9iA16 GLU 75 HA -0.06 0.18 0.76 -0.75 4.29 4.41 2e9iA16 GLU 75 HB2 -1.20 0.10 -0.19 -0.04 2.09 0.76 2e9iA16 GLU 75 HB3 -0.30 -0.26 0.07 -0.04 1.99 1.46 2e9iA16 GLU 75 HG2 -0.37 0.11 0.03 -0.04 2.34 2.06 2e9iA16 GLU 75 HG3 -0.16 -0.07 0.12 -0.04 2.34 2.19 2e9iA16 MET 76 H -0.07 0.10 0.14 -0.55 8.47 8.09 2e9iA16 MET 76 HA 0.02 0.23 0.81 -0.75 4.52 4.83 2e9iA16 MET 76 HB2 -0.00 0.04 0.10 -0.04 2.15 2.25 2e9iA16 MET 76 HB3 0.00 0.03 0.05 -0.04 2.03 2.08 2e9iA16 MET 76 HG2 -0.02 -0.03 0.05 -0.04 2.63 2.58 2e9iA16 MET 76 HG3 -0.03 -0.03 0.01 -0.04 2.56 2.46 2e9iA16 MET 76 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.04 2e9iA16 GLY 77 H -0.06 -0.03 -0.19 -0.55 8.43 7.60 2e9iA16 GLY 77 HA2 0.03 0.20 0.61 -0.51 4.01 4.34 2e9iA16 GLY 77 HA3 -0.01 -0.03 0.37 -0.51 4.01 3.83 2e9iA16 VAL 78 H -0.02 0.11 0.15 -0.55 8.24 7.94 2e9iA16 VAL 78 HA 0.10 0.13 0.66 -0.75 4.13 4.26 2e9iA16 VAL 78 HB 0.00 -0.01 0.08 -0.04 2.12 2.15 2e9iA16 VAL 78 HG13 -0.04 0.00 -0.05 -0.04 0.97 0.84 2e9iA16 VAL 78 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.86 2e9iA16 HIS 79 H 0.01 0.23 0.23 -0.55 8.41 8.35 2e9iA16 HIS 79 HA -0.17 0.21 0.94 -0.75 4.63 4.85 2e9iA16 HIS 79 HB2 -1.18 0.20 0.17 -0.04 3.26 2.42 2e9iA16 HIS 79 HB3 -0.51 -0.02 -0.01 -0.04 3.20 2.61 2e9iA16 HIS 79 HD2 0.19 -0.11 -0.25 -0.04 6.97 6.75 2e9iA16 HIS 79 HE1 0.03 0.11 -0.11 -0.04 7.75 7.74 2e9iA16 THR 80 H -0.10 0.38 0.25 -0.55 8.28 8.26 2e9iA16 THR 80 HA -0.05 0.38 1.04 -0.75 4.39 5.01 2e9iA16 THR 80 HB -0.02 -0.10 0.00 -0.04 4.32 4.16 2e9iA16 THR 80 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 2e9iA16 VAL 81 H 0.15 0.78 0.31 -0.55 8.24 8.93 2e9iA16 VAL 81 HA 0.08 0.25 1.13 -0.75 4.13 4.84 2e9iA16 VAL 81 HB 0.43 -0.05 0.21 -0.04 2.12 2.67 2e9iA16 VAL 81 HG13 0.12 0.01 -0.19 -0.04 0.97 0.87 2e9iA16 VAL 81 HG23 0.40 0.01 -0.22 -0.04 0.95 1.10 2e9iA16 SER 82 H 0.08 0.61 0.29 -0.55 8.46 8.90 2e9iA16 SER 82 HA 0.15 0.03 0.64 -0.75 4.49 4.56 2e9iA16 SER 82 HB2 0.07 0.04 0.17 -0.04 3.95 4.19 2e9iA16 SER 82 HB3 0.06 -0.01 0.04 -0.04 3.93 3.98 2e9iA16 VAL 83 H 0.19 0.26 0.25 -0.55 8.24 8.40 2e9iA16 VAL 83 HA 0.14 0.45 1.10 -0.75 4.13 5.07 2e9iA16 VAL 83 HB 0.41 0.00 0.18 -0.04 2.12 2.67 2e9iA16 VAL 83 HG13 0.15 -0.01 -0.19 -0.04 0.97 0.88 2e9iA16 VAL 83 HG23 0.25 0.01 -0.16 -0.04 0.95 1.01 2e9iA16 LYS 84 H 0.05 0.47 0.20 -0.55 8.42 8.59 2e9iA16 LYS 84 HA -0.02 0.18 0.76 -0.75 4.32 4.48 2e9iA16 LYS 84 HB2 -0.10 0.05 -0.05 -0.04 1.87 1.73 2e9iA16 LYS 84 HB3 -0.17 -0.16 -0.24 -0.04 1.79 1.18 2e9iA16 LYS 84 HG2 -0.94 0.02 -0.26 -0.04 1.46 0.24 2e9iA16 LYS 84 HG3 -0.25 -0.01 -0.37 -0.04 1.46 0.79 2e9iA16 LYS 84 HD2 -0.21 0.01 -0.13 -0.04 1.69 1.32 2e9iA16 LYS 84 HD3 -0.44 0.01 -0.17 -0.04 1.68 1.05 2e9iA16 LYS 84 HE2 -0.45 0.01 -0.11 -0.04 2.99 2.40 2e9iA16 LYS 84 HE3 -0.14 0.01 -0.12 -0.04 2.99 2.70 2e9iA16 TYR 85 H 0.09 0.73 0.02 -0.55 8.29 8.57 2e9iA16 TYR 85 HA -0.01 0.16 0.94 -0.75 4.56 4.89 2e9iA16 TYR 85 HB2 0.00 -0.02 -0.06 -0.04 3.06 2.95 2e9iA16 TYR 85 HB3 0.00 0.16 0.15 -0.04 2.98 3.25 2e9iA16 TYR 85 HD2 -0.00 0.03 -0.09 -0.04 7.15 7.04 2e9iA16 TYR 85 HE2 -0.00 -0.02 -0.07 -0.04 6.85 6.72 2e9iA16 ARG 86 H -0.03 0.39 0.04 -0.55 8.46 8.31 2e9iA16 ARG 86 HA -0.14 0.11 0.30 -0.75 4.34 3.86 2e9iA16 ARG 86 HB2 -0.71 0.20 -0.21 -0.04 1.90 1.14 2e9iA16 ARG 86 HB3 -0.27 0.00 0.20 -0.04 1.80 1.68 2e9iA16 ARG 86 HG2 -0.19 0.04 0.03 -0.04 1.67 1.51 2e9iA16 ARG 86 HG3 -0.45 -0.05 -0.15 -0.04 1.67 0.98 2e9iA16 ARG 86 HD2 -0.16 -0.04 -0.05 -0.04 3.22 2.93 2e9iA16 ARG 86 HD3 -0.84 0.00 -0.11 -0.04 3.22 2.24 2e9iA16 GLY 87 H -0.09 -0.03 -0.51 -0.55 8.43 7.26 2e9iA16 GLY 87 HA2 -0.10 -0.02 0.16 -0.51 4.01 3.54 2e9iA16 GLY 87 HA3 -0.09 0.20 0.66 -0.51 4.01 4.27 2e9iA16 GLN 88 H -0.07 -0.10 -0.36 -0.55 8.47 7.40 2e9iA16 GLN 88 HA -0.03 0.14 0.76 -0.75 4.36 4.48 2e9iA16 GLN 88 HB2 0.02 0.04 0.09 -0.04 2.15 2.26 2e9iA16 GLN 88 HB3 0.02 0.03 0.01 -0.04 2.02 2.04 2e9iA16 GLN 88 HG2 -0.08 -0.06 -0.99 -0.04 2.40 1.23 2e9iA16 GLN 88 HG3 -0.06 -0.02 -0.14 -0.04 2.39 2.12 2e9iA16 GLN 88 HE21 -0.01 -0.10 0.06 -0.04 6.97 6.88 2e9iA16 GLN 88 HE22 -0.03 0.58 0.32 -0.04 7.69 8.51 2e9iA16 HIS 89 H -0.00 0.16 0.04 -0.55 8.41 8.06 2e9iA16 HIS 89 HA 0.00 -0.00 0.41 -0.75 4.63 4.29 2e9iA16 HIS 89 HB2 -0.03 -0.05 0.12 -0.04 3.26 3.27 2e9iA16 HIS 89 HB3 -0.07 0.24 -0.05 -0.04 3.20 3.28 2e9iA16 HIS 89 HD2 -0.03 0.01 0.02 -0.04 6.97 6.92 2e9iA16 HIS 89 HE1 -0.03 -0.08 -0.08 -0.04 7.75 7.52 2e9iA16 VAL 90 H 0.13 0.43 0.34 -0.55 8.24 8.59 2e9iA16 VAL 90 HA 0.10 0.11 0.56 -0.75 4.13 4.14 2e9iA16 VAL 90 HB 0.14 -0.15 0.15 -0.04 2.12 2.21 2e9iA16 VAL 90 HG13 0.11 -0.02 -0.08 -0.04 0.97 0.94 2e9iA16 VAL 90 HG23 0.29 0.11 -0.06 -0.04 0.95 1.25 2e9iA16 THR 91 H 0.11 0.06 0.10 -0.55 8.28 8.01 2e9iA16 THR 91 HA 0.05 0.01 0.35 -0.75 4.39 4.05 2e9iA16 THR 91 HB 0.09 -0.00 0.13 -0.04 4.32 4.50 2e9iA16 THR 91 HG23 0.26 0.01 -0.11 -0.04 1.22 1.34 2e9iA16 GLY 92 H -0.00 0.08 0.13 -0.55 8.43 8.09 2e9iA16 GLY 92 HA2 -0.09 0.02 0.26 -0.51 4.01 3.69 2e9iA16 GLY 92 HA3 0.03 -0.03 0.29 -0.51 4.01 3.79 2e9iA16 SER 93 H -0.27 0.22 -0.37 -0.55 8.46 7.49 2e9iA16 SER 93 HA -1.02 -0.01 0.65 -0.75 4.49 3.36 2e9iA16 SER 93 HB2 -0.32 0.08 -0.27 -0.04 3.95 3.41 2e9iA16 SER 93 HB3 -0.01 -0.13 0.01 -0.04 3.93 3.76 2e9iA16 PRO 94 HA -0.19 0.03 0.50 -0.51 4.44 4.27 2e9iA16 PRO 94 HB2 -0.03 0.04 -0.12 -0.04 2.28 2.13 2e9iA16 PRO 94 HB3 0.03 -0.09 0.02 -0.04 2.02 1.94 2e9iA16 PRO 94 HG2 -0.14 0.05 -0.03 -0.04 2.03 1.87 2e9iA16 PRO 94 HG3 -0.12 -0.01 0.02 -0.04 2.03 1.89 2e9iA16 PRO 94 HD2 -0.37 0.14 0.30 -0.04 3.68 3.71 2e9iA16 PRO 94 HD3 -0.91 0.02 0.20 -0.04 3.65 2.92 2e9iA16 PHE 95 H 0.13 0.36 0.36 -0.55 8.34 8.63 2e9iA16 PHE 95 HA 0.06 0.31 0.96 -0.75 4.62 5.19 2e9iA16 PHE 95 HB2 0.17 -0.12 0.11 -0.04 3.15 3.27 2e9iA16 PHE 95 HB3 0.15 0.02 0.06 -0.04 3.06 3.24 2e9iA16 PHE 95 HD2 0.08 -0.04 0.07 -0.04 7.28 7.35 2e9iA16 PHE 95 HE2 0.06 -0.13 -0.12 -0.04 7.38 7.15 2e9iA16 PHE 95 HZ 0.05 -0.11 -0.14 -0.04 7.32 7.08 2e9iA16 GLN 96 H 0.21 0.27 0.24 -0.55 8.47 8.65 2e9iA16 GLN 96 HA -0.02 0.30 1.10 -0.75 4.36 4.98 2e9iA16 GLN 96 HB2 0.04 0.00 0.13 -0.04 2.15 2.29 2e9iA16 GLN 96 HB3 0.01 -0.04 0.02 -0.04 2.02 1.97 2e9iA16 GLN 96 HG2 -0.04 0.16 0.05 -0.04 2.40 2.53 2e9iA16 GLN 96 HG3 -0.01 -0.02 -0.27 -0.04 2.39 2.05 2e9iA16 GLN 96 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 2e9iA16 GLN 96 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.57 2e9iA16 PHE 97 H -0.33 0.46 0.23 -0.55 8.34 8.14 2e9iA16 PHE 97 HA 0.04 0.08 0.73 -0.75 4.62 4.72 2e9iA16 PHE 97 HB2 0.01 0.07 0.01 -0.04 3.15 3.20 2e9iA16 PHE 97 HB3 0.06 0.06 -0.18 -0.04 3.06 2.96 2e9iA16 PHE 97 HD2 0.02 0.01 -0.40 -0.04 7.28 6.88 2e9iA16 PHE 97 HE2 0.04 0.00 -0.15 -0.04 7.38 7.23 2e9iA16 PHE 97 HZ 0.38 -0.04 -0.11 -0.04 7.32 7.51 2e9iA16 THR 98 H 0.14 0.15 0.17 -0.55 8.28 8.19 2e9iA16 THR 98 HA 0.04 0.04 0.78 -0.75 4.39 4.50 2e9iA16 THR 98 HB 0.05 -0.00 0.15 -0.04 4.32 4.47 2e9iA16 THR 98 HG23 0.04 0.04 -0.04 -0.04 1.22 1.22 2e9iA16 VAL 99 H -0.05 0.13 0.21 -0.55 8.24 7.98 2e9iA16 VAL 99 HA 0.01 0.22 0.76 -0.75 4.13 4.36 2e9iA16 VAL 99 HB -0.17 -0.01 -0.03 -0.04 2.12 1.87 2e9iA16 VAL 99 HG13 -0.02 0.16 -0.22 -0.04 0.97 0.85 2e9iA16 VAL 99 HG23 -0.36 0.03 -0.12 -0.04 0.95 0.47 2e9iA16 GLY 100 H -0.00 0.24 0.24 -0.55 8.43 8.36 2e9iA16 GLY 100 HA2 0.02 0.16 0.85 -0.51 4.01 4.53 2e9iA16 GLY 100 HA3 0.01 0.01 0.37 -0.51 4.01 3.88 2e9iA16 PRO 101 HA 0.03 0.08 0.40 -0.51 4.44 4.44 2e9iA16 PRO 101 HB2 0.02 0.04 0.14 -0.04 2.28 2.44 2e9iA16 PRO 101 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 2e9iA16 PRO 101 HG2 0.01 0.03 -0.05 -0.04 2.03 1.98 2e9iA16 PRO 101 HG3 0.02 0.03 0.06 -0.04 2.03 2.11 2e9iA16 PRO 101 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 2e9iA16 PRO 101 HD3 0.02 0.20 0.21 -0.04 3.65 4.05 2e9iA16 LEU 102 H 0.02 0.11 0.17 -0.55 8.37 8.12 2e9iA16 LEU 102 HA 0.01 0.21 0.84 -0.75 4.35 4.65 2e9iA16 LEU 102 HB2 0.01 0.00 -0.00 -0.04 1.64 1.61 2e9iA16 LEU 102 HB3 0.02 0.06 0.03 -0.04 1.64 1.70 2e9iA16 LEU 102 HG 0.02 -0.03 0.13 -0.04 1.64 1.71 2e9iA16 LEU 102 HD13 0.01 -0.02 -0.25 -0.04 0.93 0.63 2e9iA16 LEU 102 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 2e9iA16 GLY 103 H 0.01 0.19 0.07 -0.55 8.43 8.15 2e9iA16 GLY 103 HA2 0.01 0.16 0.81 -0.51 4.01 4.47 2e9iA16 GLY 103 HA3 0.00 0.05 0.30 -0.51 4.01 3.85 2e9iA16 GLU 104 H 0.01 0.22 0.05 -0.55 8.60 8.33 2e9iA16 GLU 104 HA 0.01 -0.06 0.31 -0.75 4.29 3.79 2e9iA16 GLU 104 HB2 0.01 0.01 0.07 -0.04 2.09 2.14 2e9iA16 GLU 104 HB3 0.01 0.03 0.10 -0.04 1.99 2.08 2e9iA16 GLU 104 HG2 0.01 0.01 -0.08 -0.04 2.34 2.23 2e9iA16 GLU 104 HG3 0.00 0.06 -0.41 -0.04 2.34 1.96 2e9iA16 GLY 105 H 0.00 0.03 0.17 -0.55 8.43 8.09 2e9iA16 GLY 105 HA2 0.00 0.17 0.57 -0.51 4.01 4.24 2e9iA16 GLY 105 HA3 0.00 -0.02 0.39 -0.51 4.01 3.87 2e9iA16 GLY 106 H 0.00 0.08 0.04 -0.55 8.43 8.01 2e9iA16 GLY 106 HA2 0.00 0.03 0.18 -0.51 4.01 3.71 2e9iA16 GLY 106 HA3 0.00 0.13 0.18 -0.51 4.01 3.81