============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 20 1.000 5.785 5.841 -8.475 -99.200 -91.000 PHE 44 1.000 -6.924 -9.138 -0.646 -99.200 -91.000 HIS 47 0.900 -13.584 4.683 3.631 -99.200 -91.000 PHE 73 1.000 3.473 -4.266 -0.481 -99.200 -91.000 HIS 78 0.900 -2.357 -3.920 9.237 -99.200 -91.000 PHE 104 1.000 -12.184 -5.099 1.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5nA7 GLY 1 HA2 0.00 -0.10 0.19 -0.51 4.01 3.59 1x5nA7 GLY 1 HA3 0.00 -0.03 0.17 -0.51 4.01 3.64 1x5nA7 SER 2 H 0.00 0.10 -0.07 -0.55 8.46 7.95 1x5nA7 SER 2 HA 0.00 0.04 0.46 -0.75 4.49 4.23 1x5nA7 SER 2 HB2 0.00 0.23 -0.05 -0.04 3.95 4.10 1x5nA7 SER 2 HB3 0.00 -0.04 0.03 -0.04 3.93 3.88 1x5nA7 SER 3 H 0.00 0.31 0.13 -0.55 8.46 8.36 1x5nA7 SER 3 HA 0.00 0.07 0.38 -0.75 4.49 4.18 1x5nA7 SER 3 HB2 0.00 -0.05 0.06 -0.04 3.95 3.91 1x5nA7 SER 3 HB3 0.00 0.27 0.17 -0.04 3.93 4.32 1x5nA7 GLY 4 H 0.00 0.15 -0.02 -0.55 8.43 8.01 1x5nA7 GLY 4 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 1x5nA7 GLY 4 HA3 0.00 0.15 0.59 -0.51 4.01 4.24 1x5nA7 SER 5 H 0.00 0.15 -0.02 -0.55 8.46 8.04 1x5nA7 SER 5 HA 0.00 0.01 0.42 -0.75 4.49 4.17 1x5nA7 SER 5 HB2 0.00 0.07 -0.35 -0.04 3.95 3.62 1x5nA7 SER 5 HB3 0.00 0.02 0.16 -0.04 3.93 4.06 1x5nA7 SER 6 H 0.00 0.04 0.16 -0.55 8.46 8.11 1x5nA7 SER 6 HA 0.00 0.25 1.01 -0.75 4.49 4.99 1x5nA7 SER 6 HB2 0.00 -0.12 0.06 -0.04 3.95 3.85 1x5nA7 SER 6 HB3 0.00 0.14 -0.02 -0.04 3.93 4.01 1x5nA7 GLY 7 H 0.00 -0.15 0.07 -0.55 8.43 7.80 1x5nA7 GLY 7 HA2 0.00 -0.04 0.37 -0.51 4.01 3.83 1x5nA7 GLY 7 HA3 0.00 0.16 0.41 -0.51 4.01 4.07 1x5nA7 SER 8 H 0.00 0.13 0.11 -0.55 8.46 8.15 1x5nA7 SER 8 HA 0.00 0.26 0.96 -0.75 4.49 4.96 1x5nA7 SER 8 HB2 0.00 -0.09 0.13 -0.04 3.95 3.95 1x5nA7 SER 8 HB3 0.00 0.09 -0.01 -0.04 3.93 3.97 1x5nA7 PRO 9 HA 0.00 0.09 0.54 -0.51 4.44 4.56 1x5nA7 PRO 9 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 1x5nA7 PRO 9 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1x5nA7 PRO 9 HG2 0.00 0.00 0.06 -0.04 2.03 2.05 1x5nA7 PRO 9 HG3 0.00 0.06 0.06 -0.04 2.03 2.12 1x5nA7 PRO 9 HD2 0.00 0.05 0.24 -0.04 3.68 3.92 1x5nA7 PRO 9 HD3 0.00 0.37 0.24 -0.04 3.65 4.22 1x5nA7 GLY 10 H 0.00 0.27 0.21 -0.55 8.43 8.37 1x5nA7 GLY 10 HA2 0.00 0.06 0.45 -0.51 4.01 4.01 1x5nA7 GLY 10 HA3 0.00 0.06 0.29 -0.51 4.01 3.85 1x5nA7 ASN 11 H 0.00 0.22 0.02 -0.55 8.53 8.23 1x5nA7 ASN 11 HA -0.00 0.11 0.61 -0.75 4.76 4.73 1x5nA7 ASN 11 HB2 -0.00 -0.00 -0.27 -0.04 2.88 2.56 1x5nA7 ASN 11 HB3 0.00 -0.00 0.09 -0.04 2.79 2.84 1x5nA7 ASN 11 HD21 -0.00 0.07 0.06 -0.04 7.03 7.12 1x5nA7 ASN 11 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 1x5nA7 ARG 12 H -0.00 0.23 0.09 -0.55 8.46 8.23 1x5nA7 ARG 12 HA 0.00 0.22 1.07 -0.75 4.34 4.88 1x5nA7 ARG 12 HB2 0.00 -0.04 0.05 -0.04 1.90 1.88 1x5nA7 ARG 12 HB3 -0.00 0.02 0.02 -0.04 1.80 1.80 1x5nA7 ARG 12 HG2 0.00 -0.00 -0.02 -0.04 1.67 1.61 1x5nA7 ARG 12 HG3 0.00 0.05 0.08 -0.04 1.67 1.76 1x5nA7 ARG 12 HD2 0.00 0.03 -0.04 -0.04 3.22 3.18 1x5nA7 ARG 12 HD3 0.00 -0.08 -0.12 -0.04 3.22 2.99 1x5nA7 GLU 13 H -0.00 0.28 0.09 -0.55 8.60 8.43 1x5nA7 GLU 13 HA -0.00 0.07 0.54 -0.75 4.29 4.14 1x5nA7 GLU 13 HB2 -0.00 0.01 -0.37 -0.04 2.09 1.69 1x5nA7 GLU 13 HB3 -0.00 -0.00 -0.04 -0.04 1.99 1.90 1x5nA7 GLU 13 HG2 -0.00 0.03 -0.06 -0.04 2.34 2.27 1x5nA7 GLU 13 HG3 -0.00 0.04 0.14 -0.04 2.34 2.48 1x5nA7 ASN 14 H -0.00 0.26 0.08 -0.55 8.53 8.32 1x5nA7 ASN 14 HA -0.00 0.11 0.51 -0.75 4.76 4.63 1x5nA7 ASN 14 HB2 0.00 -0.02 -0.31 -0.04 2.88 2.51 1x5nA7 ASN 14 HB3 0.00 -0.06 0.04 -0.04 2.79 2.73 1x5nA7 ASN 14 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.96 1x5nA7 ASN 14 HD22 0.00 -0.01 0.02 -0.04 7.74 7.70 1x5nA7 LYS 15 H 0.00 0.04 0.13 -0.55 8.42 8.03 1x5nA7 LYS 15 HA 0.00 0.17 0.55 -0.75 4.32 4.28 1x5nA7 LYS 15 HB2 0.00 0.05 0.11 -0.04 1.87 1.99 1x5nA7 LYS 15 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 1x5nA7 LYS 15 HG2 -0.00 0.01 -0.18 -0.04 1.46 1.25 1x5nA7 LYS 15 HG3 0.00 0.02 -0.04 -0.04 1.46 1.40 1x5nA7 LYS 15 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 1x5nA7 LYS 15 HD3 0.00 -0.06 0.04 -0.04 1.68 1.63 1x5nA7 LYS 15 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.86 1x5nA7 LYS 15 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 1x5nA7 GLU 16 H -0.00 0.03 -0.01 -0.55 8.60 8.07 1x5nA7 GLU 16 HA -0.02 0.21 0.63 -0.75 4.29 4.35 1x5nA7 GLU 16 HB2 -0.01 0.10 -0.28 -0.04 2.09 1.87 1x5nA7 GLU 16 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.96 1x5nA7 GLU 16 HG2 -0.02 0.08 -0.02 -0.04 2.34 2.33 1x5nA7 GLU 16 HG3 -0.01 -0.08 -0.02 -0.04 2.34 2.19 1x5nA7 LYS 17 H -0.03 0.25 0.15 -0.55 8.42 8.23 1x5nA7 LYS 17 HA -0.02 0.24 0.90 -0.75 4.32 4.69 1x5nA7 LYS 17 HB2 -0.01 0.11 -0.01 -0.04 1.87 1.92 1x5nA7 LYS 17 HB3 -0.01 0.07 -0.20 -0.04 1.79 1.61 1x5nA7 LYS 17 HG2 -0.02 -0.21 -0.05 -0.04 1.46 1.14 1x5nA7 LYS 17 HG3 -0.03 -0.09 -0.10 -0.04 1.46 1.20 1x5nA7 LYS 17 HD2 -0.02 -0.00 -0.22 -0.04 1.69 1.40 1x5nA7 LYS 17 HD3 -0.01 0.13 -0.10 -0.04 1.68 1.66 1x5nA7 LYS 17 HE2 -0.01 -0.19 -0.03 -0.04 2.99 2.72 1x5nA7 LYS 17 HE3 -0.02 -0.05 -0.07 -0.04 2.99 2.82 1x5nA7 LYS 18 H -0.02 0.21 0.14 -0.55 8.42 8.19 1x5nA7 LYS 18 HA -0.07 0.16 0.89 -0.75 4.32 4.55 1x5nA7 LYS 18 HB2 -0.04 0.01 0.01 -0.04 1.87 1.80 1x5nA7 LYS 18 HB3 -0.02 0.02 0.12 -0.04 1.79 1.87 1x5nA7 LYS 18 HG2 -0.12 0.06 -0.14 -0.04 1.46 1.22 1x5nA7 LYS 18 HG3 -0.09 -0.02 -0.10 -0.04 1.46 1.20 1x5nA7 LYS 18 HD2 0.03 0.01 -0.16 -0.04 1.69 1.53 1x5nA7 LYS 18 HD3 -0.01 -0.05 -0.20 -0.04 1.68 1.38 1x5nA7 LYS 18 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.86 1x5nA7 LYS 18 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 1x5nA7 VAL 19 H -0.09 0.95 0.39 -0.55 8.24 8.94 1x5nA7 VAL 19 HA 0.01 0.19 0.96 -0.75 4.13 4.54 1x5nA7 VAL 19 HB -0.01 -0.03 -0.06 -0.04 2.12 1.98 1x5nA7 VAL 19 HG13 -0.01 0.01 -0.27 -0.04 0.97 0.66 1x5nA7 VAL 19 HG23 -0.06 -0.01 0.02 -0.04 0.95 0.85 1x5nA7 PHE 20 H 0.14 0.24 0.14 -0.55 8.34 8.31 1x5nA7 PHE 20 HA -0.05 0.20 1.15 -0.75 4.62 5.17 1x5nA7 PHE 20 HB2 -0.03 -0.01 0.08 -0.04 3.15 3.15 1x5nA7 PHE 20 HB3 -0.02 0.01 0.09 -0.04 3.06 3.09 1x5nA7 PHE 20 HD2 -0.03 0.08 -0.14 -0.04 7.28 7.15 1x5nA7 PHE 20 HE2 -0.02 0.00 -0.44 -0.04 7.38 6.88 1x5nA7 PHE 20 HZ -0.02 0.04 -0.15 -0.04 7.32 7.14 1x5nA7 ILE 21 H 0.12 0.53 0.38 -0.55 8.25 8.72 1x5nA7 ILE 21 HA 0.07 0.15 0.89 -0.75 4.18 4.54 1x5nA7 ILE 21 HB 0.02 0.01 0.19 -0.04 1.89 2.07 1x5nA7 ILE 21 HG12 -0.00 -0.01 -0.20 -0.04 1.49 1.24 1x5nA7 ILE 21 HG13 -0.01 -0.05 -0.06 -0.04 1.21 1.05 1x5nA7 ILE 21 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 1x5nA7 ILE 21 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.68 1x5nA7 SER 22 H 0.04 0.22 0.16 -0.55 8.46 8.33 1x5nA7 SER 22 HA 0.04 0.26 0.86 -0.75 4.49 4.90 1x5nA7 SER 22 HB2 -0.05 -0.02 -0.05 -0.04 3.95 3.79 1x5nA7 SER 22 HB3 -0.06 0.00 -0.06 -0.04 3.93 3.77 1x5nA7 LEU 23 H 0.03 0.51 0.03 -0.55 8.37 8.39 1x5nA7 LEU 23 HA 0.01 0.30 0.76 -0.75 4.35 4.66 1x5nA7 LEU 23 HB2 0.02 -0.03 0.32 -0.04 1.64 1.91 1x5nA7 LEU 23 HB3 0.01 -0.00 0.20 -0.04 1.64 1.81 1x5nA7 LEU 23 HG 0.02 -0.16 -0.07 -0.04 1.64 1.38 1x5nA7 LEU 23 HD13 0.02 0.07 0.06 -0.04 0.93 1.05 1x5nA7 LEU 23 HD23 0.01 0.01 -0.13 -0.04 0.89 0.75 1x5nA7 VAL 24 H -0.00 0.50 0.26 -0.55 8.24 8.46 1x5nA7 VAL 24 HA -0.00 0.17 0.90 -0.75 4.13 4.44 1x5nA7 VAL 24 HB -0.01 -0.05 0.06 -0.04 2.12 2.08 1x5nA7 VAL 24 HG13 -0.02 -0.03 -0.41 -0.04 0.97 0.48 1x5nA7 VAL 24 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.79 1x5nA7 GLY 25 H -0.00 0.10 0.13 -0.55 8.43 8.10 1x5nA7 GLY 25 HA2 -0.00 0.04 0.32 -0.51 4.01 3.86 1x5nA7 GLY 25 HA3 -0.00 0.03 0.38 -0.51 4.01 3.90 1x5nA7 SER 26 H -0.00 0.13 0.11 -0.55 8.46 8.15 1x5nA7 SER 26 HA 0.00 0.13 0.56 -0.75 4.49 4.43 1x5nA7 SER 26 HB2 0.00 0.02 0.17 -0.04 3.95 4.10 1x5nA7 SER 26 HB3 0.00 -0.01 0.11 -0.04 3.93 3.98 1x5nA7 ARG 27 H 0.00 0.58 -0.67 -0.55 8.46 7.83 1x5nA7 ARG 27 HA 0.01 0.04 0.60 -0.75 4.34 4.23 1x5nA7 ARG 27 HB2 0.00 0.23 0.02 -0.04 1.90 2.11 1x5nA7 ARG 27 HB3 0.00 -0.11 0.12 -0.04 1.80 1.77 1x5nA7 ARG 27 HG2 0.00 -0.13 0.03 -0.04 1.67 1.54 1x5nA7 ARG 27 HG3 0.00 0.23 -0.14 -0.04 1.67 1.72 1x5nA7 ARG 27 HD2 0.00 -0.03 0.02 -0.04 3.22 3.16 1x5nA7 ARG 27 HD3 0.00 0.09 -0.05 -0.04 3.22 3.22 1x5nA7 GLY 28 H 0.01 0.20 -0.06 -0.55 8.43 8.04 1x5nA7 GLY 28 HA2 0.01 0.19 0.86 -0.51 4.01 4.56 1x5nA7 GLY 28 HA3 0.01 0.06 0.36 -0.51 4.01 3.92 1x5nA7 LEU 29 H 0.01 0.08 -0.28 -0.55 8.37 7.63 1x5nA7 LEU 29 HA 0.01 -0.18 0.36 -0.75 4.35 3.79 1x5nA7 LEU 29 HB2 0.01 0.07 -0.24 -0.04 1.64 1.44 1x5nA7 LEU 29 HB3 0.01 0.28 0.12 -0.04 1.64 2.01 1x5nA7 LEU 29 HG 0.01 -0.39 0.15 -0.04 1.64 1.37 1x5nA7 LEU 29 HD13 0.01 0.02 -0.05 -0.04 0.93 0.86 1x5nA7 LEU 29 HD23 0.02 0.06 -0.00 -0.04 0.89 0.92 1x5nA7 GLY 30 H 0.02 -0.05 0.19 -0.55 8.43 8.04 1x5nA7 GLY 30 HA2 0.03 0.33 0.67 -0.51 4.01 4.52 1x5nA7 GLY 30 HA3 0.03 -0.04 0.37 -0.51 4.01 3.86 1x5nA7 CYS 31 H 0.02 0.11 0.18 -0.55 8.50 8.27 1x5nA7 CYS 31 HA 0.06 0.31 1.24 -0.75 4.58 5.43 1x5nA7 CYS 31 HB2 0.01 0.11 0.06 -0.04 2.97 3.11 1x5nA7 CYS 31 HB3 0.01 -0.15 0.04 -0.04 2.97 2.83 1x5nA7 SER 32 H 0.07 0.74 0.43 -0.55 8.46 9.15 1x5nA7 SER 32 HA 0.06 0.23 0.93 -0.75 4.49 4.96 1x5nA7 SER 32 HB2 0.09 0.01 0.08 -0.04 3.95 4.08 1x5nA7 SER 32 HB3 0.10 -0.05 -0.02 -0.04 3.93 3.92 1x5nA7 ILE 33 H 0.10 0.25 0.19 -0.55 8.25 8.25 1x5nA7 ILE 33 HA 0.14 0.22 0.95 -0.75 4.18 4.73 1x5nA7 ILE 33 HB 0.09 0.03 -0.07 -0.04 1.89 1.91 1x5nA7 ILE 33 HG12 -0.02 0.03 -0.00 -0.04 1.49 1.45 1x5nA7 ILE 33 HG13 -0.04 0.01 0.04 -0.04 1.21 1.18 1x5nA7 ILE 33 HG23 0.05 0.02 -0.27 -0.04 0.93 0.68 1x5nA7 ILE 33 HD13 -0.14 0.01 -0.15 -0.04 0.88 0.56 1x5nA7 SER 34 H 0.28 0.56 0.26 -0.55 8.46 9.01 1x5nA7 SER 34 HA 0.28 0.16 0.91 -0.75 4.49 5.08 1x5nA7 SER 34 HB2 0.28 -0.06 -0.19 -0.04 3.95 3.94 1x5nA7 SER 34 HB3 0.22 0.10 -0.10 -0.04 3.93 4.11 1x5nA7 SER 35 H 0.11 0.14 0.18 -0.55 8.46 8.35 1x5nA7 SER 35 HA 0.20 0.25 0.95 -0.75 4.49 5.14 1x5nA7 SER 35 HB2 0.08 0.08 0.13 -0.04 3.95 4.20 1x5nA7 SER 35 HB3 0.11 -0.13 0.09 -0.04 3.93 3.95 1x5nA7 GLY 36 H 0.22 0.23 0.33 -0.55 8.43 8.66 1x5nA7 GLY 36 HA2 -0.20 0.09 0.70 -0.51 4.01 4.10 1x5nA7 GLY 36 HA3 -0.03 0.35 0.43 -0.51 4.01 4.24 1x5nA7 PRO 37 HA -0.03 0.16 0.45 -0.51 4.44 4.51 1x5nA7 PRO 37 HB2 -0.05 -0.20 0.15 -0.04 2.28 2.14 1x5nA7 PRO 37 HB3 -0.07 0.11 0.12 -0.04 2.02 2.14 1x5nA7 PRO 37 HG2 -0.11 -0.06 0.01 -0.04 2.03 1.84 1x5nA7 PRO 37 HG3 -0.14 0.12 0.07 -0.04 2.03 2.04 1x5nA7 PRO 37 HD2 -0.22 0.32 0.14 -0.04 3.68 3.88 1x5nA7 PRO 37 HD3 -0.24 0.18 0.21 -0.04 3.65 3.75 1x5nA7 ILE 38 H -0.02 0.13 0.14 -0.55 8.25 7.96 1x5nA7 ILE 38 HA 0.01 0.17 0.49 -0.75 4.18 4.10 1x5nA7 ILE 38 HB -0.00 0.02 0.11 -0.04 1.89 1.97 1x5nA7 ILE 38 HG12 -0.00 -0.01 -0.03 -0.04 1.49 1.41 1x5nA7 ILE 38 HG13 0.01 0.06 0.01 -0.04 1.21 1.24 1x5nA7 ILE 38 HG23 -0.01 -0.02 0.07 -0.04 0.93 0.93 1x5nA7 ILE 38 HD13 0.00 0.00 0.04 -0.04 0.88 0.88 1x5nA7 GLN 39 H -0.02 -0.03 -0.12 -0.55 8.47 7.75 1x5nA7 GLN 39 HA 0.00 0.15 0.54 -0.75 4.36 4.30 1x5nA7 GLN 39 HB2 -0.01 0.04 0.05 -0.04 2.15 2.19 1x5nA7 GLN 39 HB3 -0.02 -0.03 0.06 -0.04 2.02 2.00 1x5nA7 GLN 39 HG2 -0.05 -0.19 0.02 -0.04 2.40 2.14 1x5nA7 GLN 39 HG3 -0.05 0.08 -0.21 -0.04 2.39 2.17 1x5nA7 GLN 39 HE21 -0.05 -0.08 0.03 -0.04 6.97 6.83 1x5nA7 GLN 39 HE22 -0.05 0.03 0.01 -0.04 7.69 7.65 1x5nA7 LYS 40 H -0.03 -0.08 -0.55 -0.55 8.42 7.21 1x5nA7 LYS 40 HA 0.07 0.25 0.72 -0.75 4.32 4.60 1x5nA7 LYS 40 HB2 -0.05 0.01 -0.17 -0.04 1.87 1.61 1x5nA7 LYS 40 HB3 -0.18 -0.06 0.07 -0.04 1.79 1.57 1x5nA7 LYS 40 HG2 -0.59 -0.05 0.03 -0.04 1.46 0.81 1x5nA7 LYS 40 HG3 0.21 0.12 -0.06 -0.04 1.46 1.69 1x5nA7 LYS 40 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.58 1x5nA7 LYS 40 HD3 -0.01 -0.16 0.03 -0.04 1.68 1.50 1x5nA7 LYS 40 HE2 0.22 -0.10 -0.11 -0.04 2.99 2.96 1x5nA7 LYS 40 HE3 0.17 0.12 -0.02 -0.04 2.99 3.23 1x5nA7 PRO 41 HA 0.15 0.02 0.44 -0.51 4.44 4.53 1x5nA7 PRO 41 HB2 0.07 -0.02 0.00 -0.04 2.28 2.29 1x5nA7 PRO 41 HB3 0.05 0.01 0.05 -0.04 2.02 2.09 1x5nA7 PRO 41 HG2 0.06 -0.03 0.04 -0.04 2.03 2.05 1x5nA7 PRO 41 HG3 0.04 0.09 0.08 -0.04 2.03 2.20 1x5nA7 PRO 41 HD2 0.08 0.08 -0.12 -0.04 3.68 3.68 1x5nA7 PRO 41 HD3 0.04 -0.01 -0.97 -0.04 3.65 2.67 1x5nA7 GLY 42 H 0.24 0.12 0.27 -0.55 8.43 8.51 1x5nA7 GLY 42 HA2 0.02 0.05 0.20 -0.51 4.01 3.77 1x5nA7 GLY 42 HA3 -0.08 0.19 0.73 -0.51 4.01 4.35 1x5nA7 ILE 43 H -0.28 0.39 0.18 -0.55 8.25 7.98 1x5nA7 ILE 43 HA 0.17 0.34 1.07 -0.75 4.18 5.01 1x5nA7 ILE 43 HB 0.07 0.03 0.20 -0.04 1.89 2.15 1x5nA7 ILE 43 HG12 -0.01 -0.04 -0.36 -0.04 1.49 1.03 1x5nA7 ILE 43 HG13 -0.04 -0.07 -0.10 -0.04 1.21 0.96 1x5nA7 ILE 43 HG23 0.11 -0.01 -0.12 -0.04 0.93 0.87 1x5nA7 ILE 43 HD13 0.04 0.04 -0.32 -0.04 0.88 0.60 1x5nA7 PHE 44 H 0.51 0.51 0.19 -0.55 8.34 9.00 1x5nA7 PHE 44 HA 0.12 0.13 0.89 -0.75 4.62 5.01 1x5nA7 PHE 44 HB2 0.41 0.04 -0.11 -0.04 3.15 3.45 1x5nA7 PHE 44 HB3 0.37 0.02 -0.13 -0.04 3.06 3.29 1x5nA7 PHE 44 HD2 0.12 0.01 -0.17 -0.04 7.28 7.21 1x5nA7 PHE 44 HE2 0.04 -0.04 -0.24 -0.04 7.38 7.10 1x5nA7 PHE 44 HZ 0.03 0.16 -0.54 -0.04 7.32 6.93 1x5nA7 ILE 45 H 0.10 0.25 -0.04 -0.55 8.25 8.01 1x5nA7 ILE 45 HA 0.05 0.23 0.60 -0.75 4.18 4.31 1x5nA7 ILE 45 HB -0.07 -0.08 0.10 -0.04 1.89 1.80 1x5nA7 ILE 45 HG12 0.01 0.03 -0.10 -0.04 1.49 1.39 1x5nA7 ILE 45 HG13 0.01 0.10 0.01 -0.04 1.21 1.27 1x5nA7 ILE 45 HG23 -0.10 -0.06 -0.25 -0.04 0.93 0.48 1x5nA7 ILE 45 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 1x5nA7 SER 46 H -0.00 0.75 0.35 -0.55 8.46 9.01 1x5nA7 SER 46 HA -0.63 0.22 0.89 -0.75 4.49 4.21 1x5nA7 SER 46 HB2 0.31 0.04 -0.04 -0.04 3.95 4.22 1x5nA7 SER 46 HB3 0.19 -0.01 -0.22 -0.04 3.93 3.85 1x5nA7 HIS 47 H 0.03 0.14 0.31 -0.55 8.41 8.34 1x5nA7 HIS 47 HA -0.08 0.15 0.51 -0.75 4.63 4.46 1x5nA7 HIS 47 HB2 -0.02 0.17 -0.25 -0.04 3.26 3.13 1x5nA7 HIS 47 HB3 -0.00 -0.05 -0.06 -0.04 3.20 3.04 1x5nA7 HIS 47 HD2 -0.00 0.05 0.01 -0.04 6.97 6.99 1x5nA7 HIS 47 HE1 -0.01 0.01 -0.15 -0.04 7.75 7.56 1x5nA7 VAL 48 H -0.54 0.34 0.11 -0.55 8.24 7.59 1x5nA7 VAL 48 HA 0.08 0.20 0.83 -0.75 4.13 4.49 1x5nA7 VAL 48 HB -0.03 -0.02 -0.14 -0.04 2.12 1.88 1x5nA7 VAL 48 HG13 -0.13 0.04 -0.22 -0.04 0.97 0.62 1x5nA7 VAL 48 HG23 -0.02 0.02 -0.22 -0.04 0.95 0.69 1x5nA7 LYS 49 H 0.09 0.38 0.18 -0.55 8.42 8.51 1x5nA7 LYS 49 HA 0.13 0.16 0.51 -0.75 4.32 4.37 1x5nA7 LYS 49 HB2 0.06 -0.00 0.20 -0.04 1.87 2.09 1x5nA7 LYS 49 HB3 0.04 0.06 -0.01 -0.04 1.79 1.84 1x5nA7 LYS 49 HG2 0.06 0.07 0.10 -0.04 1.46 1.64 1x5nA7 LYS 49 HG3 0.10 -0.02 0.05 -0.04 1.46 1.55 1x5nA7 LYS 49 HD2 0.03 -0.05 0.05 -0.04 1.69 1.68 1x5nA7 LYS 49 HD3 0.02 0.03 0.03 -0.04 1.68 1.72 1x5nA7 LYS 49 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1x5nA7 LYS 49 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1x5nA7 PRO 50 HA -0.00 0.05 0.60 -0.51 4.44 4.58 1x5nA7 PRO 50 HB2 0.01 0.06 0.02 -0.04 2.28 2.33 1x5nA7 PRO 50 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 1x5nA7 PRO 50 HG2 0.02 0.05 0.13 -0.04 2.03 2.19 1x5nA7 PRO 50 HG3 0.03 0.08 0.12 -0.04 2.03 2.21 1x5nA7 PRO 50 HD2 0.04 0.10 0.23 -0.04 3.68 4.01 1x5nA7 PRO 50 HD3 0.07 0.17 0.27 -0.04 3.65 4.12 1x5nA7 GLY 51 H -0.00 0.16 0.16 -0.55 8.43 8.19 1x5nA7 GLY 51 HA2 -0.00 0.05 0.29 -0.51 4.01 3.83 1x5nA7 GLY 51 HA3 0.00 0.14 0.47 -0.51 4.01 4.11 1x5nA7 SER 52 H 0.01 0.19 -0.66 -0.55 8.46 7.45 1x5nA7 SER 52 HA 0.01 0.22 0.20 -0.75 4.49 4.16 1x5nA7 SER 52 HB2 0.02 -0.15 0.14 -0.04 3.95 3.91 1x5nA7 SER 52 HB3 0.02 0.16 -0.03 -0.04 3.93 4.03 1x5nA7 LEU 53 H 0.01 0.05 0.12 -0.55 8.37 8.00 1x5nA7 LEU 53 HA 0.01 0.32 0.64 -0.75 4.35 4.56 1x5nA7 LEU 53 HB2 0.01 0.05 0.04 -0.04 1.64 1.69 1x5nA7 LEU 53 HB3 0.01 -0.15 0.08 -0.04 1.64 1.54 1x5nA7 LEU 53 HG 0.02 -0.05 0.01 -0.04 1.64 1.58 1x5nA7 LEU 53 HD13 0.01 0.02 0.15 -0.04 0.93 1.07 1x5nA7 LEU 53 HD23 0.02 0.03 -0.29 -0.04 0.89 0.60 1x5nA7 SER 54 H 0.00 -0.05 -0.07 -0.55 8.46 7.80 1x5nA7 SER 54 HA -0.00 0.29 0.73 -0.75 4.49 4.75 1x5nA7 SER 54 HB2 -0.01 0.06 -0.05 -0.04 3.95 3.91 1x5nA7 SER 54 HB3 -0.01 0.06 0.00 -0.04 3.93 3.94 1x5nA7 ALA 55 H -0.00 -0.01 -0.22 -0.55 8.40 7.62 1x5nA7 ALA 55 HA -0.02 0.19 0.46 -0.75 4.34 4.22 1x5nA7 ALA 55 HB3 -0.01 0.07 0.09 -0.04 1.41 1.52 1x5nA7 GLU 56 H -0.00 0.16 -0.61 -0.55 8.60 7.60 1x5nA7 GLU 56 HA -0.00 0.09 0.33 -0.75 4.29 3.95 1x5nA7 GLU 56 HB2 -0.00 0.00 0.01 -0.04 2.09 2.06 1x5nA7 GLU 56 HB3 -0.00 0.17 0.06 -0.04 1.99 2.18 1x5nA7 GLU 56 HG2 0.00 -0.16 0.01 -0.04 2.34 2.15 1x5nA7 GLU 56 HG3 0.01 -0.10 -0.15 -0.04 2.34 2.05 1x5nA7 VAL 57 H 0.00 0.05 -0.56 -0.55 8.24 7.17 1x5nA7 VAL 57 HA 0.01 0.15 0.57 -0.75 4.13 4.10 1x5nA7 VAL 57 HB 0.01 -0.03 0.06 -0.04 2.12 2.12 1x5nA7 VAL 57 HG13 0.03 0.03 -0.01 -0.04 0.97 0.98 1x5nA7 VAL 57 HG23 -0.01 -0.06 -0.04 -0.04 0.95 0.80 1x5nA7 GLY 58 H -0.01 0.02 -0.43 -0.55 8.43 7.46 1x5nA7 GLY 58 HA2 -0.01 0.09 0.23 -0.51 4.01 3.80 1x5nA7 GLY 58 HA3 -0.01 0.15 0.69 -0.51 4.01 4.33 1x5nA7 LEU 59 H -0.02 0.46 0.14 -0.55 8.37 8.41 1x5nA7 LEU 59 HA -0.03 0.07 0.61 -0.75 4.35 4.25 1x5nA7 LEU 59 HB2 -0.02 -0.04 -0.06 -0.04 1.64 1.48 1x5nA7 LEU 59 HB3 -0.03 -0.02 -0.11 -0.04 1.64 1.44 1x5nA7 LEU 59 HG -0.02 0.07 -0.14 -0.04 1.64 1.51 1x5nA7 LEU 59 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1x5nA7 LEU 59 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 1x5nA7 GLU 60 H -0.04 0.10 0.15 -0.55 8.60 8.26 1x5nA7 GLU 60 HA -0.08 0.23 0.76 -0.75 4.29 4.45 1x5nA7 GLU 60 HB2 -0.03 -0.04 -0.08 -0.04 2.09 1.90 1x5nA7 GLU 60 HB3 -0.05 0.01 0.07 -0.04 1.99 1.98 1x5nA7 GLU 60 HG2 -0.04 0.14 -0.36 -0.04 2.34 2.03 1x5nA7 GLU 60 HG3 -0.03 0.09 -0.47 -0.04 2.34 1.89 1x5nA7 ILE 61 H -0.12 0.21 0.05 -0.55 8.25 7.84 1x5nA7 ILE 61 HA -0.27 0.01 0.26 -0.75 4.18 3.43 1x5nA7 ILE 61 HB -0.15 -0.01 0.11 -0.04 1.89 1.80 1x5nA7 ILE 61 HG12 -0.31 0.19 -0.57 -0.04 1.49 0.75 1x5nA7 ILE 61 HG13 -0.23 -0.19 -0.20 -0.04 1.21 0.55 1x5nA7 ILE 61 HG23 -0.49 0.07 -0.12 -0.04 0.93 0.35 1x5nA7 ILE 61 HD13 -0.20 0.00 0.04 -0.04 0.88 0.68 1x5nA7 GLY 62 H -0.21 0.28 0.08 -0.55 8.43 8.03 1x5nA7 GLY 62 HA2 0.31 0.17 0.08 -0.51 4.01 4.06 1x5nA7 GLY 62 HA3 0.11 0.18 0.70 -0.51 4.01 4.48 1x5nA7 ASP 63 H -0.00 0.45 -0.23 -0.55 8.40 8.07 1x5nA7 ASP 63 HA 0.02 -0.26 0.37 -0.75 4.63 4.01 1x5nA7 ASP 63 HB2 -0.02 0.10 0.22 -0.04 2.71 2.96 1x5nA7 ASP 63 HB3 -0.02 0.03 0.04 -0.04 2.70 2.70 1x5nA7 GLN 64 H 0.02 -0.16 0.36 -0.55 8.47 8.15 1x5nA7 GLN 64 HA -0.20 0.24 0.91 -0.75 4.36 4.55 1x5nA7 GLN 64 HB2 -0.25 -0.01 0.10 -0.04 2.15 1.95 1x5nA7 GLN 64 HB3 -0.11 -0.16 0.20 -0.04 2.02 1.91 1x5nA7 GLN 64 HG2 -0.38 0.04 -0.46 -0.04 2.40 1.55 1x5nA7 GLN 64 HG3 -1.43 0.05 -0.16 -0.04 2.39 0.80 1x5nA7 GLN 64 HE21 -0.30 -0.02 0.07 -0.04 6.97 6.68 1x5nA7 GLN 64 HE22 -0.03 0.15 0.04 -0.04 7.69 7.81 1x5nA7 ILE 65 H -0.15 0.76 0.38 -0.55 8.25 8.69 1x5nA7 ILE 65 HA -0.09 0.00 0.56 -0.75 4.18 3.89 1x5nA7 ILE 65 HB 0.09 0.01 0.17 -0.04 1.89 2.12 1x5nA7 ILE 65 HG12 -0.10 -0.03 -0.08 -0.04 1.49 1.24 1x5nA7 ILE 65 HG13 -0.04 0.05 -0.06 -0.04 1.21 1.12 1x5nA7 ILE 65 HG23 -0.21 -0.00 -0.19 -0.04 0.93 0.49 1x5nA7 ILE 65 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 1x5nA7 VAL 66 H -0.08 0.56 0.44 -0.55 8.24 8.62 1x5nA7 VAL 66 HA -0.01 0.21 0.64 -0.75 4.13 4.22 1x5nA7 VAL 66 HB -0.02 -0.04 0.08 -0.04 2.12 2.10 1x5nA7 VAL 66 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.71 1x5nA7 VAL 66 HG23 -0.05 -0.02 -0.01 -0.04 0.95 0.84 1x5nA7 GLU 67 H -0.12 0.23 0.29 -0.55 8.60 8.46 1x5nA7 GLU 67 HA -0.02 0.20 0.73 -0.75 4.29 4.45 1x5nA7 GLU 67 HB2 -0.04 0.14 -0.04 -0.04 2.09 2.11 1x5nA7 GLU 67 HB3 -0.09 -0.04 0.04 -0.04 1.99 1.86 1x5nA7 GLU 67 HG2 -0.14 -0.15 -0.16 -0.04 2.34 1.85 1x5nA7 GLU 67 HG3 -0.05 0.24 0.03 -0.04 2.34 2.51 1x5nA7 VAL 68 H -0.21 0.29 0.20 -0.55 8.24 7.97 1x5nA7 VAL 68 HA -0.39 0.31 0.81 -0.75 4.13 4.10 1x5nA7 VAL 68 HB -1.41 -0.02 -0.04 -0.04 2.12 0.61 1x5nA7 VAL 68 HG13 -0.35 0.02 -0.22 -0.04 0.97 0.39 1x5nA7 VAL 68 HG23 -1.29 -0.01 -0.29 -0.04 0.95 -0.68 1x5nA7 ASN 69 H -0.28 0.80 0.27 -0.55 8.53 8.77 1x5nA7 ASN 69 HA -0.21 -0.05 0.45 -0.75 4.76 4.19 1x5nA7 ASN 69 HB2 -0.10 -0.00 -0.32 -0.04 2.88 2.41 1x5nA7 ASN 69 HB3 -0.04 0.11 0.22 -0.04 2.79 3.03 1x5nA7 ASN 69 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 1x5nA7 ASN 69 HD22 0.04 0.17 0.13 -0.04 7.74 8.04 1x5nA7 GLY 70 H -0.14 0.02 -0.45 -0.55 8.43 7.31 1x5nA7 GLY 70 HA2 -0.05 0.00 0.22 -0.51 4.01 3.67 1x5nA7 GLY 70 HA3 -0.04 0.16 0.59 -0.51 4.01 4.21 1x5nA7 VAL 71 H -0.06 0.12 -0.18 -0.55 8.24 7.58 1x5nA7 VAL 71 HA 0.07 0.21 0.74 -0.75 4.13 4.39 1x5nA7 VAL 71 HB 0.22 -0.11 0.10 -0.04 2.12 2.29 1x5nA7 VAL 71 HG13 0.26 -0.02 -0.10 -0.04 0.97 1.07 1x5nA7 VAL 71 HG23 0.08 -0.02 -0.10 -0.04 0.95 0.88 1x5nA7 ASP 72 H 0.10 0.20 0.10 -0.55 8.40 8.25 1x5nA7 ASP 72 HA 0.08 0.26 0.81 -0.75 4.63 5.03 1x5nA7 ASP 72 HB2 0.03 0.06 0.15 -0.04 2.71 2.91 1x5nA7 ASP 72 HB3 0.02 -0.02 0.24 -0.04 2.70 2.90 1x5nA7 PHE 73 H 0.26 0.49 -0.12 -0.55 8.34 8.41 1x5nA7 PHE 73 HA -0.03 0.06 0.59 -0.75 4.62 4.48 1x5nA7 PHE 73 HB2 -0.06 -0.05 -0.65 -0.04 3.15 2.35 1x5nA7 PHE 73 HB3 -0.07 0.23 -0.12 -0.04 3.06 3.05 1x5nA7 PHE 73 HD2 -0.05 -0.05 -0.33 -0.04 7.28 6.80 1x5nA7 PHE 73 HE2 -0.04 0.09 -0.07 -0.04 7.38 7.32 1x5nA7 PHE 73 HZ -0.03 0.06 -0.11 -0.04 7.32 7.19 1x5nA7 SER 74 H 0.05 0.06 -0.47 -0.55 8.46 7.55 1x5nA7 SER 74 HA -0.00 0.16 0.61 -0.75 4.49 4.50 1x5nA7 SER 74 HB2 0.02 -0.01 0.12 -0.04 3.95 4.04 1x5nA7 SER 74 HB3 0.01 0.02 -0.06 -0.04 3.93 3.87 1x5nA7 ASN 75 H -0.02 0.09 -0.27 -0.55 8.53 7.79 1x5nA7 ASN 75 HA 0.00 0.24 0.68 -0.75 4.76 4.93 1x5nA7 ASN 75 HB2 -0.01 -0.06 -0.00 -0.04 2.88 2.77 1x5nA7 ASN 75 HB3 -0.01 -0.00 0.20 -0.04 2.79 2.94 1x5nA7 ASN 75 HD21 0.01 -0.22 -0.53 -0.04 7.03 6.24 1x5nA7 ASN 75 HD22 0.02 0.04 -0.13 -0.04 7.74 7.62 1x5nA7 LEU 76 H -0.09 0.15 -0.29 -0.55 8.37 7.60 1x5nA7 LEU 76 HA -0.14 0.17 0.58 -0.75 4.35 4.20 1x5nA7 LEU 76 HB2 -0.40 0.05 0.06 -0.04 1.64 1.31 1x5nA7 LEU 76 HB3 -0.44 -0.13 0.12 -0.04 1.64 1.15 1x5nA7 LEU 76 HG -0.34 0.36 0.02 -0.04 1.64 1.63 1x5nA7 LEU 76 HD13 -1.74 -0.00 -0.27 -0.04 0.93 -1.12 1x5nA7 LEU 76 HD23 -0.21 -0.01 -0.00 -0.04 0.89 0.63 1x5nA7 ASP 77 H -0.18 0.01 0.21 -0.55 8.40 7.90 1x5nA7 ASP 77 HA -0.00 0.42 0.93 -0.75 4.63 5.23 1x5nA7 ASP 77 HB2 -0.03 0.25 -0.03 -0.04 2.71 2.87 1x5nA7 ASP 77 HB3 -0.04 -0.27 0.15 -0.04 2.70 2.49 1x5nA7 HIS 78 H 0.12 0.30 0.15 -0.55 8.41 8.43 1x5nA7 HIS 78 HA 0.01 0.15 0.40 -0.75 4.63 4.43 1x5nA7 HIS 78 HB2 0.03 0.04 0.06 -0.04 3.26 3.35 1x5nA7 HIS 78 HB3 0.01 0.03 0.06 -0.04 3.20 3.26 1x5nA7 HIS 78 HD2 0.06 -0.03 -0.13 -0.04 6.97 6.83 1x5nA7 HIS 78 HE1 0.03 0.02 0.03 -0.04 7.75 7.79 1x5nA7 LYS 79 H 0.02 -0.12 -0.44 -0.55 8.42 7.32 1x5nA7 LYS 79 HA 0.01 0.31 0.90 -0.75 4.32 4.78 1x5nA7 LYS 79 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 1x5nA7 LYS 79 HB3 0.02 0.09 0.02 -0.04 1.79 1.87 1x5nA7 LYS 79 HG2 0.14 0.04 -0.34 -0.04 1.46 1.25 1x5nA7 LYS 79 HG3 0.06 0.01 -0.06 -0.04 1.46 1.42 1x5nA7 LYS 79 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 1x5nA7 LYS 79 HD3 0.05 0.04 -0.01 -0.04 1.68 1.72 1x5nA7 LYS 79 HE2 0.07 0.02 -0.04 -0.04 2.99 3.00 1x5nA7 LYS 79 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 1x5nA7 GLU 80 H -0.06 -0.08 -0.03 -0.55 8.60 7.88 1x5nA7 GLU 80 HA -0.07 0.22 0.61 -0.75 4.29 4.30 1x5nA7 GLU 80 HB2 -0.16 -0.26 0.19 -0.04 2.09 1.83 1x5nA7 GLU 80 HB3 -0.14 0.12 0.06 -0.04 1.99 1.99 1x5nA7 GLU 80 HG2 -0.04 -0.04 -0.05 -0.04 2.34 2.17 1x5nA7 GLU 80 HG3 -0.06 0.03 0.04 -0.04 2.34 2.32 1x5nA7 ALA 81 H -0.19 0.68 0.08 -0.55 8.40 8.43 1x5nA7 ALA 81 HA -0.74 0.09 0.41 -0.75 4.34 3.35 1x5nA7 ALA 81 HB3 -0.17 0.02 0.01 -0.04 1.41 1.23 1x5nA7 VAL 82 H -0.09 0.02 -0.70 -0.55 8.24 6.91 1x5nA7 VAL 82 HA -0.00 0.15 0.57 -0.75 4.13 4.09 1x5nA7 VAL 82 HB -0.09 0.05 0.02 -0.04 2.12 2.07 1x5nA7 VAL 82 HG13 -0.03 0.00 -0.06 -0.04 0.97 0.84 1x5nA7 VAL 82 HG23 -0.27 0.03 -0.03 -0.04 0.95 0.64 1x5nA7 ASN 83 H -0.03 0.33 -0.26 -0.55 8.53 8.03 1x5nA7 ASN 83 HA 0.01 0.10 0.36 -0.75 4.76 4.48 1x5nA7 ASN 83 HB2 -0.01 0.13 0.18 -0.04 2.88 3.14 1x5nA7 ASN 83 HB3 -0.02 -0.05 0.19 -0.04 2.79 2.88 1x5nA7 ASN 83 HD21 0.01 0.01 -0.02 -0.04 7.03 6.98 1x5nA7 ASN 83 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71 1x5nA7 VAL 84 H 0.03 0.51 -0.24 -0.55 8.24 7.99 1x5nA7 VAL 84 HA 0.07 0.10 0.45 -0.75 4.13 3.99 1x5nA7 VAL 84 HB 0.28 0.02 0.04 -0.04 2.12 2.42 1x5nA7 VAL 84 HG13 0.27 -0.02 -0.06 -0.04 0.97 1.11 1x5nA7 VAL 84 HG23 0.01 -0.04 0.01 -0.04 0.95 0.90 1x5nA7 LEU 85 H 0.12 0.06 -0.74 -0.55 8.37 7.26 1x5nA7 LEU 85 HA 0.05 0.04 0.52 -0.75 4.35 4.21 1x5nA7 LEU 85 HB2 0.08 0.03 0.26 -0.04 1.64 1.96 1x5nA7 LEU 85 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.59 1x5nA7 LEU 85 HG 0.28 0.00 -0.00 -0.04 1.64 1.89 1x5nA7 LEU 85 HD13 0.13 -0.05 -0.09 -0.04 0.93 0.88 1x5nA7 LEU 85 HD23 -0.08 -0.03 -0.05 -0.04 0.89 0.69 1x5nA7 LYS 86 H 0.04 0.79 -0.05 -0.55 8.42 8.64 1x5nA7 LYS 86 HA 0.02 0.13 0.54 -0.75 4.32 4.26 1x5nA7 LYS 86 HB2 0.02 -0.06 0.10 -0.04 1.87 1.88 1x5nA7 LYS 86 HB3 0.01 0.01 0.09 -0.04 1.79 1.87 1x5nA7 LYS 86 HG2 0.02 0.03 0.03 -0.04 1.46 1.50 1x5nA7 LYS 86 HG3 0.02 0.01 -0.22 -0.04 1.46 1.23 1x5nA7 LYS 86 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 1x5nA7 LYS 86 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1x5nA7 LYS 86 HE2 0.01 0.00 -0.12 -0.04 2.99 2.84 1x5nA7 LYS 86 HE3 0.00 -0.07 -0.46 -0.04 2.99 2.42 1x5nA7 SER 87 H 0.04 -0.04 -0.94 -0.55 8.46 6.98 1x5nA7 SER 87 HA 0.02 -0.01 0.36 -0.75 4.49 4.11 1x5nA7 SER 87 HB2 0.04 -0.00 0.18 -0.04 3.95 4.13 1x5nA7 SER 87 HB3 0.03 -0.05 0.01 -0.04 3.93 3.89 1x5nA7 SER 88 H 0.03 0.20 -0.23 -0.55 8.46 7.91 1x5nA7 SER 88 HA 0.02 0.24 0.87 -0.75 4.49 4.86 1x5nA7 SER 88 HB2 0.03 -0.00 -0.11 -0.04 3.95 3.82 1x5nA7 SER 88 HB3 0.04 0.06 -0.10 -0.04 3.93 3.89 1x5nA7 ARG 89 H 0.03 0.02 0.14 -0.55 8.46 8.10 1x5nA7 ARG 89 HA 0.03 0.28 0.92 -0.75 4.34 4.81 1x5nA7 ARG 89 HB2 0.01 -0.10 0.11 -0.04 1.90 1.88 1x5nA7 ARG 89 HB3 0.01 0.11 0.04 -0.04 1.80 1.92 1x5nA7 ARG 89 HG2 0.01 -0.09 0.03 -0.04 1.67 1.58 1x5nA7 ARG 89 HG3 0.01 -0.02 0.06 -0.04 1.67 1.67 1x5nA7 ARG 89 HD2 0.01 0.03 0.12 -0.04 3.22 3.34 1x5nA7 ARG 89 HD3 0.01 0.03 -0.15 -0.04 3.22 3.07 1x5nA7 SER 90 H 0.05 0.04 0.15 -0.55 8.46 8.15 1x5nA7 SER 90 HA 0.13 0.29 0.88 -0.75 4.49 5.04 1x5nA7 SER 90 HB2 0.10 0.00 0.10 -0.04 3.95 4.11 1x5nA7 SER 90 HB3 -0.11 0.02 -0.00 -0.04 3.93 3.80 1x5nA7 LEU 91 H 0.25 0.74 0.35 -0.55 8.37 9.16 1x5nA7 LEU 91 HA 0.02 0.15 0.87 -0.75 4.35 4.64 1x5nA7 LEU 91 HB2 -0.03 0.01 0.01 -0.04 1.64 1.59 1x5nA7 LEU 91 HB3 -0.11 -0.11 -0.05 -0.04 1.64 1.33 1x5nA7 LEU 91 HG 0.05 0.01 -0.84 -0.04 1.64 0.81 1x5nA7 LEU 91 HD13 0.02 0.07 -0.22 -0.04 0.93 0.76 1x5nA7 LEU 91 HD23 0.00 0.04 -0.04 -0.04 0.89 0.85 1x5nA7 THR 92 H -0.40 0.13 0.19 -0.55 8.28 7.65 1x5nA7 THR 92 HA -0.84 0.24 0.97 -0.75 4.39 4.00 1x5nA7 THR 92 HB -0.47 -0.11 0.19 -0.04 4.32 3.89 1x5nA7 THR 92 HG23 -0.37 0.02 -0.17 -0.04 1.22 0.67 1x5nA7 ILE 93 H -0.24 0.79 0.45 -0.55 8.25 8.71 1x5nA7 ILE 93 HA -0.29 0.17 1.00 -0.75 4.18 4.30 1x5nA7 ILE 93 HB -0.13 0.08 0.20 -0.04 1.89 1.99 1x5nA7 ILE 93 HG12 -0.27 0.01 -0.02 -0.04 1.49 1.17 1x5nA7 ILE 93 HG13 -0.21 -0.12 -0.15 -0.04 1.21 0.70 1x5nA7 ILE 93 HG23 -0.17 -0.01 -0.05 -0.04 0.93 0.66 1x5nA7 ILE 93 HD13 -0.08 -0.00 -0.01 -0.04 0.88 0.74 1x5nA7 SER 94 H -0.20 0.81 0.39 -0.55 8.46 8.92 1x5nA7 SER 94 HA -0.10 0.30 1.18 -0.75 4.49 5.12 1x5nA7 SER 94 HB2 -0.12 -0.07 0.03 -0.04 3.95 3.75 1x5nA7 SER 94 HB3 -0.08 -0.02 0.09 -0.04 3.93 3.88 1x5nA7 ILE 95 H -0.06 0.40 0.23 -0.55 8.25 8.27 1x5nA7 ILE 95 HA -0.06 0.42 1.01 -0.75 4.18 4.78 1x5nA7 ILE 95 HB -0.03 -0.29 0.09 -0.04 1.89 1.62 1x5nA7 ILE 95 HG12 -0.05 0.09 -0.04 -0.04 1.49 1.45 1x5nA7 ILE 95 HG13 -0.04 0.10 0.09 -0.04 1.21 1.32 1x5nA7 ILE 95 HG23 -0.06 -0.00 -0.51 -0.04 0.93 0.31 1x5nA7 ILE 95 HD13 -0.02 -0.03 0.01 -0.04 0.88 0.81 1x5nA7 VAL 96 H -0.02 0.12 0.17 -0.55 8.24 7.96 1x5nA7 VAL 96 HA -0.01 0.13 1.01 -0.75 4.13 4.50 1x5nA7 VAL 96 HB 0.01 -0.08 0.15 -0.04 2.12 2.16 1x5nA7 VAL 96 HG13 0.01 0.02 0.13 -0.04 0.97 1.09 1x5nA7 VAL 96 HG23 -0.02 0.03 -0.15 -0.04 0.95 0.78 1x5nA7 ALA 97 H -0.01 0.06 -0.26 -0.55 8.40 7.64 1x5nA7 ALA 97 HA -0.00 -0.01 0.33 -0.75 4.34 3.90 1x5nA7 ALA 97 HB3 0.00 0.07 -0.07 -0.04 1.41 1.36 1x5nA7 ALA 98 H 0.02 -0.01 -0.05 -0.55 8.40 7.80 1x5nA7 ALA 98 HA 0.06 -0.17 -0.18 -0.75 4.34 3.30 1x5nA7 ALA 98 HB3 0.03 0.06 -0.08 -0.04 1.41 1.37 1x5nA7 ALA 99 H 0.07 -0.26 -0.34 -0.55 8.40 7.33 1x5nA7 ALA 99 HA 0.07 0.28 0.39 -0.75 4.34 4.32 1x5nA7 ALA 99 HB3 0.07 -0.06 0.14 -0.04 1.41 1.51 1x5nA7 GLY 100 H 0.35 0.18 0.01 -0.55 8.43 8.42 1x5nA7 GLY 100 HA2 0.14 0.21 0.76 -0.51 4.01 4.61 1x5nA7 GLY 100 HA3 0.30 0.09 0.34 -0.51 4.01 4.22 1x5nA7 ARG 101 H 0.14 0.47 -0.54 -0.55 8.46 7.98 1x5nA7 ARG 101 HA 0.33 0.04 0.40 -0.75 4.34 4.35 1x5nA7 ARG 101 HB2 0.11 0.08 -0.01 -0.04 1.90 2.04 1x5nA7 ARG 101 HB3 0.10 -0.10 0.05 -0.04 1.80 1.81 1x5nA7 ARG 101 HG2 0.07 0.32 -0.01 -0.04 1.67 2.01 1x5nA7 ARG 101 HG3 0.08 -0.08 -0.10 -0.04 1.67 1.52 1x5nA7 ARG 101 HD2 0.05 -0.03 -0.12 -0.04 3.22 3.07 1x5nA7 ARG 101 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 1x5nA7 GLU 102 H 0.07 0.14 -0.23 -0.55 8.60 8.03 1x5nA7 GLU 102 HA 0.03 0.08 0.25 -0.75 4.29 3.89 1x5nA7 GLU 102 HB2 -0.01 0.03 0.03 -0.04 2.09 2.10 1x5nA7 GLU 102 HB3 0.02 0.03 0.06 -0.04 1.99 2.06 1x5nA7 GLU 102 HG2 0.00 -0.07 -0.04 -0.04 2.34 2.20 1x5nA7 GLU 102 HG3 -0.07 0.07 -0.28 -0.04 2.34 2.02 1x5nA7 LEU 103 H -0.07 0.20 -0.75 -0.55 8.37 7.21 1x5nA7 LEU 103 HA -0.27 0.02 0.34 -0.75 4.35 3.69 1x5nA7 LEU 103 HB2 -0.84 0.07 0.02 -0.04 1.64 0.84 1x5nA7 LEU 103 HB3 -0.76 -0.01 0.00 -0.04 1.64 0.82 1x5nA7 LEU 103 HG -0.31 -0.02 0.02 -0.04 1.64 1.29 1x5nA7 LEU 103 HD13 -1.26 -0.00 -0.00 -0.04 0.93 -0.37 1x5nA7 LEU 103 HD23 -0.30 -0.02 -0.02 -0.04 0.89 0.51 1x5nA7 PHE 104 H 0.18 0.35 -0.35 -0.55 8.34 7.97 1x5nA7 PHE 104 HA -0.01 0.19 0.75 -0.75 4.62 4.79 1x5nA7 PHE 104 HB2 0.01 -0.01 0.08 -0.04 3.15 3.20 1x5nA7 PHE 104 HB3 0.01 -0.00 0.09 -0.04 3.06 3.12 1x5nA7 PHE 104 HD2 0.02 0.03 -0.00 -0.04 7.28 7.29 1x5nA7 PHE 104 HE2 0.08 -0.09 -0.12 -0.04 7.38 7.21 1x5nA7 PHE 104 HZ 0.13 -0.06 -0.41 -0.04 7.32 6.93 1x5nA7 MET 105 H -0.00 0.37 -0.52 -0.55 8.47 7.78 1x5nA7 MET 105 HA 0.05 -0.07 0.41 -0.75 4.52 4.15 1x5nA7 MET 105 HB2 -0.01 0.13 0.18 -0.04 2.15 2.41 1x5nA7 MET 105 HB3 0.01 -0.07 0.04 -0.04 2.03 1.97 1x5nA7 MET 105 HG2 0.03 -0.07 0.02 -0.04 2.63 2.57 1x5nA7 MET 105 HG3 0.00 0.08 0.15 -0.04 2.56 2.75 1x5nA7 MET 105 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.04 1x5nA7 THR 106 H 0.05 0.07 0.21 -0.55 8.28 8.05 1x5nA7 THR 106 HA 0.03 -0.04 0.39 -0.75 4.39 4.02 1x5nA7 THR 106 HB 0.02 0.23 -0.13 -0.04 4.32 4.40 1x5nA7 THR 106 HG23 0.02 -0.04 -0.03 -0.04 1.22 1.13 1x5nA7 ASP 107 H 0.03 0.13 -0.00 -0.55 8.40 8.02 1x5nA7 ASP 107 HA 0.04 0.05 0.44 -0.75 4.63 4.40 1x5nA7 ASP 107 HB2 0.08 0.13 -0.49 -0.04 2.71 2.39 1x5nA7 ASP 107 HB3 0.07 -0.04 -0.02 -0.04 2.70 2.67 1x5nA7 ARG 108 H 0.03 0.19 0.10 -0.55 8.46 8.22 1x5nA7 ARG 108 HA 0.02 0.11 0.48 -0.75 4.34 4.20 1x5nA7 ARG 108 HB2 0.02 0.00 -0.00 -0.04 1.90 1.88 1x5nA7 ARG 108 HB3 0.02 0.01 0.08 -0.04 1.80 1.87 1x5nA7 ARG 108 HG2 0.02 0.02 0.04 -0.04 1.67 1.71 1x5nA7 ARG 108 HG3 0.02 -0.08 -0.00 -0.04 1.67 1.57 1x5nA7 ARG 108 HD2 0.01 0.06 -0.14 -0.04 3.22 3.11 1x5nA7 ARG 108 HD3 0.01 -0.03 -0.18 -0.04 3.22 2.99 1x5nA7 SER 109 H 0.04 0.02 -0.25 -0.55 8.46 7.72 1x5nA7 SER 109 HA 0.04 0.00 0.30 -0.75 4.49 4.08 1x5nA7 SER 109 HB2 0.05 0.13 -0.42 -0.04 3.95 3.67 1x5nA7 SER 109 HB3 0.04 0.14 0.17 -0.04 3.93 4.25 1x5nA7 GLY 110 H 0.02 0.47 0.30 -0.55 8.43 8.68 1x5nA7 GLY 110 HA2 0.01 -0.00 0.27 -0.51 4.01 3.79 1x5nA7 GLY 110 HA3 0.01 0.14 0.78 -0.51 4.01 4.43 1x5nA7 PRO 111 HA 0.01 0.15 0.58 -0.51 4.44 4.66 1x5nA7 PRO 111 HB2 0.00 0.03 -0.08 -0.04 2.28 2.19 1x5nA7 PRO 111 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1x5nA7 PRO 111 HG2 0.00 -0.02 0.09 -0.04 2.03 2.07 1x5nA7 PRO 111 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 1x5nA7 PRO 111 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 1x5nA7 PRO 111 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 1x5nA7 SER 112 H 0.00 0.05 -0.01 -0.55 8.46 7.96 1x5nA7 SER 112 HA -0.00 -0.04 0.33 -0.75 4.49 4.02 1x5nA7 SER 112 HB2 -0.01 0.23 -0.38 -0.04 3.95 3.76 1x5nA7 SER 112 HB3 -0.01 -0.04 -0.04 -0.04 3.93 3.81 1x5nA7 SER 113 H 0.00 0.14 0.03 -0.55 8.46 8.08 1x5nA7 SER 113 HA 0.00 0.22 0.90 -0.75 4.49 4.86 1x5nA7 SER 113 HB2 0.00 -0.02 0.15 -0.04 3.95 4.04 1x5nA7 SER 113 HB3 0.00 0.02 0.02 -0.04 3.93 3.93 1x5nA7 GLY 114 H -0.00 0.26 -0.02 -0.55 8.43 8.12 1x5nA7 GLY 114 HA2 -0.00 0.18 0.49 -0.51 4.01 4.17 1x5nA7 GLY 114 HA3 -0.00 0.07 0.13 -0.51 4.01 3.70