============================================================================= 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 5.894 5.847 -8.582 -99.200 -91.000 PHE 44 1.000 -6.797 -9.058 -0.774 -99.200 -91.000 HIS 47 0.900 -13.599 4.728 3.821 -99.200 -91.000 PHE 73 1.000 3.209 -4.381 -0.416 -99.200 -91.000 HIS 78 0.900 -2.488 -3.388 9.160 -99.200 -91.000 PHE 104 1.000 -12.227 -5.259 1.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5nA5 GLY 1 HA2 -0.00 -0.08 0.19 -0.51 4.01 3.61 1x5nA5 GLY 1 HA3 -0.00 -0.05 0.12 -0.51 4.01 3.58 1x5nA5 SER 2 H -0.00 0.12 -0.03 -0.55 8.46 8.00 1x5nA5 SER 2 HA -0.00 0.07 0.53 -0.75 4.49 4.33 1x5nA5 SER 2 HB2 -0.00 -0.06 -0.04 -0.04 3.95 3.82 1x5nA5 SER 2 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.87 1x5nA5 SER 3 H -0.00 0.33 0.18 -0.55 8.46 8.43 1x5nA5 SER 3 HA -0.00 0.14 0.63 -0.75 4.49 4.50 1x5nA5 SER 3 HB2 -0.00 -0.04 -0.11 -0.04 3.95 3.76 1x5nA5 SER 3 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.86 1x5nA5 GLY 4 H -0.00 0.09 0.05 -0.55 8.43 8.02 1x5nA5 GLY 4 HA2 -0.00 -0.03 0.38 -0.51 4.01 3.85 1x5nA5 GLY 4 HA3 -0.00 0.23 0.86 -0.51 4.01 4.58 1x5nA5 SER 5 H -0.00 0.23 0.08 -0.55 8.46 8.22 1x5nA5 SER 5 HA -0.00 0.16 0.85 -0.75 4.49 4.74 1x5nA5 SER 5 HB2 -0.00 0.01 0.02 -0.04 3.95 3.93 1x5nA5 SER 5 HB3 -0.00 0.05 -0.14 -0.04 3.93 3.80 1x5nA5 SER 6 H -0.00 0.16 0.14 -0.55 8.46 8.21 1x5nA5 SER 6 HA -0.00 0.20 0.91 -0.75 4.49 4.84 1x5nA5 SER 6 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 1x5nA5 SER 6 HB3 -0.00 0.08 -0.02 -0.04 3.93 3.95 1x5nA5 GLY 7 H -0.00 -0.06 0.09 -0.55 8.43 7.91 1x5nA5 GLY 7 HA2 -0.00 0.01 0.27 -0.51 4.01 3.78 1x5nA5 GLY 7 HA3 -0.00 0.23 0.76 -0.51 4.01 4.49 1x5nA5 SER 8 H -0.00 0.17 0.08 -0.55 8.46 8.17 1x5nA5 SER 8 HA -0.00 0.26 1.00 -0.75 4.49 5.00 1x5nA5 SER 8 HB2 0.00 -0.08 0.10 -0.04 3.95 3.92 1x5nA5 SER 8 HB3 0.00 0.12 -0.01 -0.04 3.93 3.99 1x5nA5 PRO 9 HA 0.00 0.02 0.57 -0.51 4.44 4.52 1x5nA5 PRO 9 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 1x5nA5 PRO 9 HB3 0.00 0.01 0.04 -0.04 2.02 2.03 1x5nA5 PRO 9 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 1x5nA5 PRO 9 HG3 -0.00 0.04 0.01 -0.04 2.03 2.04 1x5nA5 PRO 9 HD2 -0.00 0.09 0.17 -0.04 3.68 3.90 1x5nA5 PRO 9 HD3 -0.00 0.29 -0.01 -0.04 3.65 3.88 1x5nA5 GLY 10 H 0.00 0.11 0.23 -0.55 8.43 8.22 1x5nA5 GLY 10 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.80 1x5nA5 GLY 10 HA3 -0.00 0.12 0.61 -0.51 4.01 4.23 1x5nA5 ASN 11 H -0.00 0.03 0.07 -0.55 8.53 8.08 1x5nA5 ASN 11 HA 0.00 0.20 0.66 -0.75 4.76 4.86 1x5nA5 ASN 11 HB2 -0.00 -0.06 -0.15 -0.04 2.88 2.63 1x5nA5 ASN 11 HB3 -0.00 0.01 0.00 -0.04 2.79 2.76 1x5nA5 ASN 11 HD21 -0.00 -0.04 -0.06 -0.04 7.03 6.89 1x5nA5 ASN 11 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 1x5nA5 ARG 12 H -0.00 0.18 0.19 -0.55 8.46 8.28 1x5nA5 ARG 12 HA 0.00 0.19 0.77 -0.75 4.34 4.54 1x5nA5 ARG 12 HB2 0.00 -0.06 -0.09 -0.04 1.90 1.71 1x5nA5 ARG 12 HB3 0.00 -0.00 -0.07 -0.04 1.80 1.69 1x5nA5 ARG 12 HG2 0.00 0.02 0.14 -0.04 1.67 1.79 1x5nA5 ARG 12 HG3 0.00 0.10 -0.02 -0.04 1.67 1.72 1x5nA5 ARG 12 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.10 1x5nA5 ARG 12 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1x5nA5 GLU 13 H 0.00 0.33 0.19 -0.55 8.60 8.57 1x5nA5 GLU 13 HA -0.00 0.16 0.76 -0.75 4.29 4.46 1x5nA5 GLU 13 HB2 -0.00 -0.00 -0.03 -0.04 2.09 2.02 1x5nA5 GLU 13 HB3 -0.00 0.06 0.01 -0.04 1.99 2.01 1x5nA5 GLU 13 HG2 -0.00 0.11 0.12 -0.04 2.34 2.53 1x5nA5 GLU 13 HG3 -0.00 -0.16 -0.47 -0.04 2.34 1.67 1x5nA5 ASN 14 H -0.00 0.31 0.03 -0.55 8.53 8.32 1x5nA5 ASN 14 HA 0.00 0.06 0.36 -0.75 4.76 4.42 1x5nA5 ASN 14 HB2 0.00 -0.05 -0.43 -0.04 2.88 2.37 1x5nA5 ASN 14 HB3 0.00 -0.00 -0.06 -0.04 2.79 2.69 1x5nA5 ASN 14 HD21 0.00 -0.08 0.09 -0.04 7.03 7.01 1x5nA5 ASN 14 HD22 0.00 0.63 0.43 -0.04 7.74 8.76 1x5nA5 LYS 15 H 0.00 0.07 0.06 -0.55 8.42 8.00 1x5nA5 LYS 15 HA 0.00 0.19 0.51 -0.75 4.32 4.27 1x5nA5 LYS 15 HB2 0.00 -0.00 0.13 -0.04 1.87 1.96 1x5nA5 LYS 15 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 1x5nA5 LYS 15 HG2 -0.00 -0.00 -0.12 -0.04 1.46 1.30 1x5nA5 LYS 15 HG3 0.00 0.01 -0.06 -0.04 1.46 1.38 1x5nA5 LYS 15 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 1x5nA5 LYS 15 HD3 0.00 0.00 -0.04 -0.04 1.68 1.61 1x5nA5 LYS 15 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 1x5nA5 LYS 15 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 1x5nA5 GLU 16 H -0.00 0.07 0.13 -0.55 8.60 8.25 1x5nA5 GLU 16 HA -0.02 0.19 0.56 -0.75 4.29 4.27 1x5nA5 GLU 16 HB2 -0.01 -0.01 -0.21 -0.04 2.09 1.81 1x5nA5 GLU 16 HB3 -0.02 0.01 0.06 -0.04 1.99 2.00 1x5nA5 GLU 16 HG2 -0.02 0.03 -0.04 -0.04 2.34 2.27 1x5nA5 GLU 16 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.29 1x5nA5 LYS 17 H -0.02 0.33 0.16 -0.55 8.42 8.33 1x5nA5 LYS 17 HA -0.02 0.22 0.92 -0.75 4.32 4.69 1x5nA5 LYS 17 HB2 -0.01 0.06 -0.02 -0.04 1.87 1.86 1x5nA5 LYS 17 HB3 -0.01 0.11 -0.19 -0.04 1.79 1.66 1x5nA5 LYS 17 HG2 -0.02 -0.20 -0.07 -0.04 1.46 1.14 1x5nA5 LYS 17 HG3 -0.03 -0.10 -0.16 -0.04 1.46 1.13 1x5nA5 LYS 17 HD2 -0.02 -0.04 -0.18 -0.04 1.69 1.41 1x5nA5 LYS 17 HD3 -0.01 0.11 -0.12 -0.04 1.68 1.62 1x5nA5 LYS 17 HE2 -0.01 -0.22 -0.03 -0.04 2.99 2.69 1x5nA5 LYS 17 HE3 -0.01 0.08 -0.07 -0.04 2.99 2.95 1x5nA5 LYS 18 H -0.02 0.20 0.14 -0.55 8.42 8.19 1x5nA5 LYS 18 HA -0.07 0.18 0.96 -0.75 4.32 4.64 1x5nA5 LYS 18 HB2 -0.04 0.01 -0.00 -0.04 1.87 1.80 1x5nA5 LYS 18 HB3 -0.02 0.00 0.12 -0.04 1.79 1.85 1x5nA5 LYS 18 HG2 -0.13 0.10 -0.18 -0.04 1.46 1.21 1x5nA5 LYS 18 HG3 -0.10 -0.03 -0.13 -0.04 1.46 1.16 1x5nA5 LYS 18 HD2 -0.00 -0.00 -0.16 -0.04 1.69 1.49 1x5nA5 LYS 18 HD3 -0.15 -0.06 -0.17 -0.04 1.68 1.26 1x5nA5 LYS 18 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 1x5nA5 LYS 18 HE3 0.02 0.00 -0.06 -0.04 2.99 2.91 1x5nA5 VAL 19 H -0.08 0.99 0.40 -0.55 8.24 9.00 1x5nA5 VAL 19 HA 0.01 0.19 1.00 -0.75 4.13 4.58 1x5nA5 VAL 19 HB -0.01 -0.00 -0.05 -0.04 2.12 2.01 1x5nA5 VAL 19 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.72 1x5nA5 VAL 19 HG23 -0.06 -0.01 0.04 -0.04 0.95 0.88 1x5nA5 PHE 20 H 0.15 0.23 0.14 -0.55 8.34 8.30 1x5nA5 PHE 20 HA -0.04 0.16 1.09 -0.75 4.62 5.07 1x5nA5 PHE 20 HB2 -0.03 -0.01 0.08 -0.04 3.15 3.15 1x5nA5 PHE 20 HB3 -0.02 0.01 0.11 -0.04 3.06 3.12 1x5nA5 PHE 20 HD2 -0.03 0.10 -0.12 -0.04 7.28 7.20 1x5nA5 PHE 20 HE2 -0.02 -0.04 -0.32 -0.04 7.38 6.96 1x5nA5 PHE 20 HZ -0.02 0.03 -0.17 -0.04 7.32 7.12 1x5nA5 ILE 21 H 0.14 0.49 0.38 -0.55 8.25 8.71 1x5nA5 ILE 21 HA 0.08 0.15 0.95 -0.75 4.18 4.61 1x5nA5 ILE 21 HB 0.02 0.01 0.13 -0.04 1.89 2.02 1x5nA5 ILE 21 HG12 0.02 -0.05 -0.33 -0.04 1.49 1.08 1x5nA5 ILE 21 HG13 -0.01 -0.05 -0.08 -0.04 1.21 1.02 1x5nA5 ILE 21 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1x5nA5 ILE 21 HD13 0.01 -0.07 -0.12 -0.04 0.88 0.66 1x5nA5 SER 22 H 0.03 0.21 0.20 -0.55 8.46 8.36 1x5nA5 SER 22 HA 0.05 0.33 0.99 -0.75 4.49 5.10 1x5nA5 SER 22 HB2 -0.03 0.02 0.09 -0.04 3.95 3.99 1x5nA5 SER 22 HB3 -0.04 -0.02 -0.08 -0.04 3.93 3.75 1x5nA5 LEU 23 H 0.02 0.27 -0.05 -0.55 8.37 8.07 1x5nA5 LEU 23 HA 0.01 0.19 0.78 -0.75 4.35 4.58 1x5nA5 LEU 23 HB2 0.02 -0.02 0.27 -0.04 1.64 1.87 1x5nA5 LEU 23 HB3 0.01 0.01 0.22 -0.04 1.64 1.84 1x5nA5 LEU 23 HG 0.02 0.07 0.02 -0.04 1.64 1.70 1x5nA5 LEU 23 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 1x5nA5 LEU 23 HD23 0.02 -0.03 -0.23 -0.04 0.89 0.62 1x5nA5 VAL 24 H -0.01 0.30 -0.38 -0.55 8.24 7.61 1x5nA5 VAL 24 HA -0.00 0.19 0.92 -0.75 4.13 4.49 1x5nA5 VAL 24 HB -0.01 -0.05 0.09 -0.04 2.12 2.11 1x5nA5 VAL 24 HG13 -0.02 -0.00 -0.25 -0.04 0.97 0.66 1x5nA5 VAL 24 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.75 1x5nA5 GLY 25 H -0.01 0.02 0.13 -0.55 8.43 8.03 1x5nA5 GLY 25 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 1x5nA5 GLY 25 HA3 -0.01 -0.05 0.40 -0.51 4.01 3.85 1x5nA5 SER 26 H -0.00 -0.03 0.19 -0.55 8.46 8.07 1x5nA5 SER 26 HA -0.00 0.07 0.46 -0.75 4.49 4.27 1x5nA5 SER 26 HB2 -0.00 -0.09 0.17 -0.04 3.95 3.99 1x5nA5 SER 26 HB3 -0.00 -0.02 0.13 -0.04 3.93 4.00 1x5nA5 ARG 27 H 0.00 0.01 0.12 -0.55 8.46 8.04 1x5nA5 ARG 27 HA 0.00 -0.04 0.40 -0.75 4.34 3.95 1x5nA5 ARG 27 HB2 0.00 0.30 -0.20 -0.04 1.90 1.96 1x5nA5 ARG 27 HB3 0.00 -0.23 0.07 -0.04 1.80 1.60 1x5nA5 ARG 27 HG2 0.00 -0.00 0.09 -0.04 1.67 1.72 1x5nA5 ARG 27 HG3 0.00 -0.05 -0.05 -0.04 1.67 1.53 1x5nA5 ARG 27 HD2 -0.00 -0.01 -0.10 -0.04 3.22 3.07 1x5nA5 ARG 27 HD3 0.00 -0.04 -0.07 -0.04 3.22 3.07 1x5nA5 GLY 28 H 0.01 0.04 0.10 -0.55 8.43 8.03 1x5nA5 GLY 28 HA2 0.01 0.22 0.59 -0.51 4.01 4.32 1x5nA5 GLY 28 HA3 0.01 0.07 0.35 -0.51 4.01 3.92 1x5nA5 LEU 29 H 0.01 -0.01 0.13 -0.55 8.37 7.96 1x5nA5 LEU 29 HA 0.01 -0.36 0.50 -0.75 4.35 3.75 1x5nA5 LEU 29 HB2 0.01 0.07 -0.21 -0.04 1.64 1.47 1x5nA5 LEU 29 HB3 0.01 0.38 0.23 -0.04 1.64 2.23 1x5nA5 LEU 29 HG 0.01 -0.44 0.19 -0.04 1.64 1.35 1x5nA5 LEU 29 HD13 0.01 0.03 -0.07 -0.04 0.93 0.85 1x5nA5 LEU 29 HD23 0.02 0.05 -0.01 -0.04 0.89 0.92 1x5nA5 GLY 30 H 0.02 -0.08 0.22 -0.55 8.43 8.05 1x5nA5 GLY 30 HA2 0.03 0.31 0.58 -0.51 4.01 4.43 1x5nA5 GLY 30 HA3 0.03 0.00 0.35 -0.51 4.01 3.88 1x5nA5 CYS 31 H 0.03 0.09 0.20 -0.55 8.50 8.26 1x5nA5 CYS 31 HA 0.06 0.26 1.00 -0.75 4.58 5.15 1x5nA5 CYS 31 HB2 -0.00 0.17 0.16 -0.04 2.97 3.26 1x5nA5 CYS 31 HB3 -0.00 -0.17 0.11 -0.04 2.97 2.87 1x5nA5 SER 32 H 0.06 0.41 0.36 -0.55 8.46 8.74 1x5nA5 SER 32 HA 0.07 0.26 1.01 -0.75 4.49 5.08 1x5nA5 SER 32 HB2 0.08 -0.02 0.01 -0.04 3.95 3.98 1x5nA5 SER 32 HB3 0.08 -0.02 -0.04 -0.04 3.93 3.91 1x5nA5 ILE 33 H 0.11 0.23 0.17 -0.55 8.25 8.22 1x5nA5 ILE 33 HA 0.13 0.21 0.95 -0.75 4.18 4.72 1x5nA5 ILE 33 HB 0.12 0.04 -0.06 -0.04 1.89 1.95 1x5nA5 ILE 33 HG12 -0.02 0.01 0.01 -0.04 1.49 1.45 1x5nA5 ILE 33 HG13 0.03 0.01 0.03 -0.04 1.21 1.24 1x5nA5 ILE 33 HG23 0.05 0.01 -0.26 -0.04 0.93 0.69 1x5nA5 ILE 33 HD13 -0.13 -0.01 -0.14 -0.04 0.88 0.56 1x5nA5 SER 34 H 0.29 0.80 0.34 -0.55 8.46 9.35 1x5nA5 SER 34 HA 0.23 0.17 0.99 -0.75 4.49 5.12 1x5nA5 SER 34 HB2 0.19 0.01 0.08 -0.04 3.95 4.19 1x5nA5 SER 34 HB3 0.32 -0.06 -0.17 -0.04 3.93 3.98 1x5nA5 SER 35 H 0.12 0.13 0.18 -0.55 8.46 8.34 1x5nA5 SER 35 HA 0.20 0.22 0.91 -0.75 4.49 5.06 1x5nA5 SER 35 HB2 0.08 0.09 0.13 -0.04 3.95 4.20 1x5nA5 SER 35 HB3 0.10 -0.13 0.09 -0.04 3.93 3.95 1x5nA5 GLY 36 H 0.20 0.24 0.31 -0.55 8.43 8.64 1x5nA5 GLY 36 HA2 -0.23 0.09 0.72 -0.51 4.01 4.09 1x5nA5 GLY 36 HA3 -0.03 0.34 0.41 -0.51 4.01 4.22 1x5nA5 PRO 37 HA -0.03 0.16 0.44 -0.51 4.44 4.51 1x5nA5 PRO 37 HB2 -0.04 -0.24 0.18 -0.04 2.28 2.14 1x5nA5 PRO 37 HB3 -0.06 0.11 0.12 -0.04 2.02 2.15 1x5nA5 PRO 37 HG2 -0.10 -0.07 0.01 -0.04 2.03 1.83 1x5nA5 PRO 37 HG3 -0.13 0.12 0.07 -0.04 2.03 2.05 1x5nA5 PRO 37 HD2 -0.19 0.32 0.14 -0.04 3.68 3.90 1x5nA5 PRO 37 HD3 -0.24 0.18 0.21 -0.04 3.65 3.76 1x5nA5 ILE 38 H -0.02 0.12 0.15 -0.55 8.25 7.95 1x5nA5 ILE 38 HA 0.01 0.20 0.56 -0.75 4.18 4.19 1x5nA5 ILE 38 HB -0.00 0.02 0.09 -0.04 1.89 1.96 1x5nA5 ILE 38 HG12 -0.00 -0.01 -0.03 -0.04 1.49 1.41 1x5nA5 ILE 38 HG13 0.00 0.05 -0.00 -0.04 1.21 1.22 1x5nA5 ILE 38 HG23 -0.01 -0.03 0.07 -0.04 0.93 0.93 1x5nA5 ILE 38 HD13 0.00 0.01 0.04 -0.04 0.88 0.89 1x5nA5 GLN 39 H -0.02 -0.02 -0.04 -0.55 8.47 7.84 1x5nA5 GLN 39 HA 0.00 0.16 0.56 -0.75 4.36 4.33 1x5nA5 GLN 39 HB2 -0.01 0.04 0.06 -0.04 2.15 2.20 1x5nA5 GLN 39 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.01 1x5nA5 GLN 39 HG2 -0.04 -0.16 -0.00 -0.04 2.40 2.15 1x5nA5 GLN 39 HG3 -0.04 0.06 -0.14 -0.04 2.39 2.22 1x5nA5 GLN 39 HE21 -0.02 0.02 -0.00 -0.04 6.97 6.93 1x5nA5 GLN 39 HE22 -0.03 0.01 0.00 -0.04 7.69 7.64 1x5nA5 LYS 40 H -0.02 -0.09 -0.59 -0.55 8.42 7.17 1x5nA5 LYS 40 HA 0.08 0.24 0.70 -0.75 4.32 4.59 1x5nA5 LYS 40 HB2 -0.04 0.03 -0.16 -0.04 1.87 1.66 1x5nA5 LYS 40 HB3 -0.14 -0.07 0.05 -0.04 1.79 1.59 1x5nA5 LYS 40 HG2 -0.53 -0.05 0.03 -0.04 1.46 0.88 1x5nA5 LYS 40 HG3 0.24 0.12 -0.09 -0.04 1.46 1.69 1x5nA5 LYS 40 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.60 1x5nA5 LYS 40 HD3 -0.01 -0.14 0.01 -0.04 1.68 1.51 1x5nA5 LYS 40 HE2 0.30 -0.11 -0.09 -0.04 2.99 3.05 1x5nA5 LYS 40 HE3 0.19 0.14 -0.02 -0.04 2.99 3.25 1x5nA5 PRO 41 HA 0.14 0.07 0.47 -0.51 4.44 4.61 1x5nA5 PRO 41 HB2 0.06 -0.02 0.00 -0.04 2.28 2.29 1x5nA5 PRO 41 HB3 0.05 0.04 0.10 -0.04 2.02 2.18 1x5nA5 PRO 41 HG2 0.05 -0.05 -0.00 -0.04 2.03 1.99 1x5nA5 PRO 41 HG3 0.04 0.12 0.06 -0.04 2.03 2.20 1x5nA5 PRO 41 HD2 0.08 0.08 -0.14 -0.04 3.68 3.66 1x5nA5 PRO 41 HD3 0.04 0.00 -0.95 -0.04 3.65 2.70 1x5nA5 GLY 42 H 0.21 0.12 0.30 -0.55 8.43 8.51 1x5nA5 GLY 42 HA2 0.03 0.20 0.36 -0.51 4.01 4.09 1x5nA5 GLY 42 HA3 -0.05 0.16 0.83 -0.51 4.01 4.44 1x5nA5 ILE 43 H -0.27 0.41 0.23 -0.55 8.25 8.08 1x5nA5 ILE 43 HA 0.19 0.33 1.06 -0.75 4.18 5.01 1x5nA5 ILE 43 HB 0.11 0.06 0.17 -0.04 1.89 2.19 1x5nA5 ILE 43 HG12 -0.01 -0.03 -0.45 -0.04 1.49 0.96 1x5nA5 ILE 43 HG13 -0.04 -0.07 -0.13 -0.04 1.21 0.93 1x5nA5 ILE 43 HG23 0.12 -0.02 -0.11 -0.04 0.93 0.88 1x5nA5 ILE 43 HD13 0.05 0.03 -0.28 -0.04 0.88 0.64 1x5nA5 PHE 44 H 0.47 0.56 0.25 -0.55 8.34 9.06 1x5nA5 PHE 44 HA 0.13 0.15 0.83 -0.75 4.62 4.97 1x5nA5 PHE 44 HB2 0.39 0.05 -0.13 -0.04 3.15 3.42 1x5nA5 PHE 44 HB3 0.39 0.00 -0.15 -0.04 3.06 3.26 1x5nA5 PHE 44 HD2 0.12 0.02 -0.18 -0.04 7.28 7.19 1x5nA5 PHE 44 HE2 0.04 -0.02 -0.26 -0.04 7.38 7.09 1x5nA5 PHE 44 HZ 0.02 0.15 -0.49 -0.04 7.32 6.97 1x5nA5 ILE 45 H 0.13 0.26 -0.02 -0.55 8.25 8.07 1x5nA5 ILE 45 HA 0.04 0.22 0.64 -0.75 4.18 4.32 1x5nA5 ILE 45 HB -0.04 -0.07 0.05 -0.04 1.89 1.79 1x5nA5 ILE 45 HG12 0.01 0.03 -0.11 -0.04 1.49 1.37 1x5nA5 ILE 45 HG13 0.01 0.08 -0.02 -0.04 1.21 1.25 1x5nA5 ILE 45 HG23 -0.10 -0.06 -0.25 -0.04 0.93 0.48 1x5nA5 ILE 45 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.69 1x5nA5 SER 46 H -0.05 0.81 0.42 -0.55 8.46 9.09 1x5nA5 SER 46 HA -0.97 0.23 0.92 -0.75 4.49 3.91 1x5nA5 SER 46 HB2 0.13 0.05 -0.03 -0.04 3.95 4.06 1x5nA5 SER 46 HB3 0.11 -0.01 -0.24 -0.04 3.93 3.76 1x5nA5 HIS 47 H -0.00 0.10 0.33 -0.55 8.41 8.29 1x5nA5 HIS 47 HA -0.09 0.20 0.63 -0.75 4.63 4.61 1x5nA5 HIS 47 HB2 -0.04 0.14 -0.23 -0.04 3.26 3.10 1x5nA5 HIS 47 HB3 -0.02 -0.05 -0.05 -0.04 3.20 3.03 1x5nA5 HIS 47 HD2 -0.02 0.07 0.03 -0.04 6.97 7.00 1x5nA5 HIS 47 HE1 -0.01 -0.00 -0.13 -0.04 7.75 7.57 1x5nA5 VAL 48 H -0.87 0.33 0.12 -0.55 8.24 7.27 1x5nA5 VAL 48 HA -0.01 0.02 0.81 -0.75 4.13 4.19 1x5nA5 VAL 48 HB -0.18 0.04 -0.03 -0.04 2.12 1.91 1x5nA5 VAL 48 HG13 -0.06 0.00 -0.19 -0.04 0.97 0.69 1x5nA5 VAL 48 HG23 -0.07 0.03 -0.34 -0.04 0.95 0.53 1x5nA5 LYS 49 H 0.05 0.14 -0.06 -0.55 8.42 7.99 1x5nA5 LYS 49 HA 0.12 0.19 0.56 -0.75 4.32 4.43 1x5nA5 LYS 49 HB2 0.06 0.02 0.22 -0.04 1.87 2.13 1x5nA5 LYS 49 HB3 0.04 -0.00 -0.10 -0.04 1.79 1.68 1x5nA5 LYS 49 HG2 0.10 0.04 0.09 -0.04 1.46 1.65 1x5nA5 LYS 49 HG3 0.08 0.04 0.04 -0.04 1.46 1.58 1x5nA5 LYS 49 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.61 1x5nA5 LYS 49 HD3 0.03 0.04 0.01 -0.04 1.68 1.73 1x5nA5 LYS 49 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 1x5nA5 LYS 49 HE3 0.02 0.00 0.00 -0.04 2.99 2.98 1x5nA5 PRO 50 HA -0.01 0.04 0.58 -0.51 4.44 4.54 1x5nA5 PRO 50 HB2 0.01 0.05 0.05 -0.04 2.28 2.35 1x5nA5 PRO 50 HB3 0.00 0.06 0.10 -0.04 2.02 2.15 1x5nA5 PRO 50 HG2 0.02 0.05 0.13 -0.04 2.03 2.19 1x5nA5 PRO 50 HG3 0.03 0.07 0.11 -0.04 2.03 2.20 1x5nA5 PRO 50 HD2 0.05 0.09 0.18 -0.04 3.68 3.96 1x5nA5 PRO 50 HD3 0.08 0.17 0.25 -0.04 3.65 4.11 1x5nA5 GLY 51 H -0.01 0.14 0.22 -0.55 8.43 8.24 1x5nA5 GLY 51 HA2 -0.00 0.05 0.28 -0.51 4.01 3.83 1x5nA5 GLY 51 HA3 0.00 0.17 0.57 -0.51 4.01 4.24 1x5nA5 SER 52 H -0.00 0.19 -0.01 -0.55 8.46 8.09 1x5nA5 SER 52 HA 0.01 0.31 0.61 -0.75 4.49 4.66 1x5nA5 SER 52 HB2 0.01 -0.23 0.11 -0.04 3.95 3.80 1x5nA5 SER 52 HB3 0.02 0.19 -0.11 -0.04 3.93 3.99 1x5nA5 LEU 53 H 0.01 0.06 0.21 -0.55 8.37 8.10 1x5nA5 LEU 53 HA 0.00 0.23 0.39 -0.75 4.35 4.22 1x5nA5 LEU 53 HB2 0.01 -0.26 0.23 -0.04 1.64 1.58 1x5nA5 LEU 53 HB3 0.01 0.05 0.00 -0.04 1.64 1.66 1x5nA5 LEU 53 HG 0.01 0.11 -0.04 -0.04 1.64 1.68 1x5nA5 LEU 53 HD13 0.01 -0.06 0.21 -0.04 0.93 1.04 1x5nA5 LEU 53 HD23 0.00 0.01 0.02 -0.04 0.89 0.89 1x5nA5 SER 54 H -0.00 -0.16 -0.49 -0.55 8.46 7.26 1x5nA5 SER 54 HA -0.01 0.28 0.71 -0.75 4.49 4.71 1x5nA5 SER 54 HB2 -0.02 0.09 -0.09 -0.04 3.95 3.89 1x5nA5 SER 54 HB3 -0.01 0.09 0.01 -0.04 3.93 3.97 1x5nA5 ALA 55 H -0.01 -0.06 -0.10 -0.55 8.40 7.69 1x5nA5 ALA 55 HA -0.02 0.19 0.55 -0.75 4.34 4.30 1x5nA5 ALA 55 HB3 -0.02 0.09 0.20 -0.04 1.41 1.64 1x5nA5 GLU 56 H -0.00 0.76 -0.05 -0.55 8.60 8.76 1x5nA5 GLU 56 HA -0.00 0.05 0.30 -0.75 4.29 3.88 1x5nA5 GLU 56 HB2 -0.00 0.03 -0.02 -0.04 2.09 2.06 1x5nA5 GLU 56 HB3 -0.00 -0.00 -0.04 -0.04 1.99 1.90 1x5nA5 GLU 56 HG2 0.00 -0.11 0.05 -0.04 2.34 2.24 1x5nA5 GLU 56 HG3 0.00 0.06 -0.12 -0.04 2.34 2.24 1x5nA5 VAL 57 H -0.00 0.03 -0.63 -0.55 8.24 7.08 1x5nA5 VAL 57 HA 0.00 0.13 0.53 -0.75 4.13 4.04 1x5nA5 VAL 57 HB 0.01 -0.03 0.02 -0.04 2.12 2.07 1x5nA5 VAL 57 HG13 0.02 0.08 -0.02 -0.04 0.97 1.01 1x5nA5 VAL 57 HG23 -0.01 -0.05 -0.02 -0.04 0.95 0.83 1x5nA5 GLY 58 H -0.01 0.02 -0.36 -0.55 8.43 7.53 1x5nA5 GLY 58 HA2 -0.01 0.06 0.29 -0.51 4.01 3.84 1x5nA5 GLY 58 HA3 -0.01 0.13 0.70 -0.51 4.01 4.32 1x5nA5 LEU 59 H -0.02 0.72 0.26 -0.55 8.37 8.78 1x5nA5 LEU 59 HA -0.02 0.07 0.59 -0.75 4.35 4.23 1x5nA5 LEU 59 HB2 -0.02 -0.04 0.07 -0.04 1.64 1.60 1x5nA5 LEU 59 HB3 -0.03 -0.04 -0.07 -0.04 1.64 1.46 1x5nA5 LEU 59 HG -0.02 0.06 -0.10 -0.04 1.64 1.55 1x5nA5 LEU 59 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 1x5nA5 LEU 59 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.80 1x5nA5 GLU 60 H -0.03 0.11 0.17 -0.55 8.60 8.31 1x5nA5 GLU 60 HA -0.07 0.20 0.77 -0.75 4.29 4.43 1x5nA5 GLU 60 HB2 -0.02 -0.03 -0.06 -0.04 2.09 1.94 1x5nA5 GLU 60 HB3 -0.04 0.02 0.05 -0.04 1.99 1.99 1x5nA5 GLU 60 HG2 -0.04 0.09 -0.28 -0.04 2.34 2.08 1x5nA5 GLU 60 HG3 -0.02 0.08 -0.54 -0.04 2.34 1.82 1x5nA5 ILE 61 H -0.10 0.19 0.03 -0.55 8.25 7.82 1x5nA5 ILE 61 HA -0.22 -0.02 0.17 -0.75 4.18 3.35 1x5nA5 ILE 61 HB -0.11 0.00 0.08 -0.04 1.89 1.82 1x5nA5 ILE 61 HG12 -0.29 0.06 -0.66 -0.04 1.49 0.56 1x5nA5 ILE 61 HG13 -0.19 -0.19 -0.14 -0.04 1.21 0.65 1x5nA5 ILE 61 HG23 -0.50 0.08 -0.08 -0.04 0.93 0.38 1x5nA5 ILE 61 HD13 -0.11 0.00 0.05 -0.04 0.88 0.78 1x5nA5 GLY 62 H -0.07 0.29 0.06 -0.55 8.43 8.17 1x5nA5 GLY 62 HA2 0.41 0.18 -0.03 -0.51 4.01 4.06 1x5nA5 GLY 62 HA3 0.17 0.19 0.66 -0.51 4.01 4.52 1x5nA5 ASP 63 H 0.04 0.59 -0.14 -0.55 8.40 8.35 1x5nA5 ASP 63 HA 0.04 -0.24 0.39 -0.75 4.63 4.05 1x5nA5 ASP 63 HB2 -0.00 0.04 0.21 -0.04 2.71 2.91 1x5nA5 ASP 63 HB3 -0.01 0.02 0.05 -0.04 2.70 2.72 1x5nA5 GLN 64 H 0.03 -0.14 0.40 -0.55 8.47 8.21 1x5nA5 GLN 64 HA -0.25 0.24 0.94 -0.75 4.36 4.54 1x5nA5 GLN 64 HB2 -0.14 -0.07 0.15 -0.04 2.15 2.05 1x5nA5 GLN 64 HB3 -0.11 -0.15 0.23 -0.04 2.02 1.95 1x5nA5 GLN 64 HG2 -0.44 0.02 -0.37 -0.04 2.40 1.56 1x5nA5 GLN 64 HG3 -1.83 0.11 -0.10 -0.04 2.39 0.53 1x5nA5 GLN 64 HE21 -0.29 -0.01 0.09 -0.04 6.97 6.71 1x5nA5 GLN 64 HE22 0.04 0.14 0.00 -0.04 7.69 7.84 1x5nA5 ILE 65 H -0.19 0.69 0.33 -0.55 8.25 8.53 1x5nA5 ILE 65 HA -0.11 0.02 0.61 -0.75 4.18 3.95 1x5nA5 ILE 65 HB 0.09 -0.02 0.16 -0.04 1.89 2.09 1x5nA5 ILE 65 HG12 -0.11 -0.02 -0.08 -0.04 1.49 1.23 1x5nA5 ILE 65 HG13 -0.05 0.04 -0.10 -0.04 1.21 1.06 1x5nA5 ILE 65 HG23 -0.29 0.01 -0.17 -0.04 0.93 0.44 1x5nA5 ILE 65 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.76 1x5nA5 VAL 66 H -0.09 0.50 0.44 -0.55 8.24 8.54 1x5nA5 VAL 66 HA -0.01 0.28 0.74 -0.75 4.13 4.39 1x5nA5 VAL 66 HB -0.02 -0.04 0.07 -0.04 2.12 2.09 1x5nA5 VAL 66 HG13 -0.06 -0.01 -0.08 -0.04 0.97 0.78 1x5nA5 VAL 66 HG23 -0.05 -0.02 0.03 -0.04 0.95 0.87 1x5nA5 GLU 67 H -0.13 0.21 0.29 -0.55 8.60 8.42 1x5nA5 GLU 67 HA -0.03 0.23 0.79 -0.75 4.29 4.53 1x5nA5 GLU 67 HB2 -0.04 0.12 -0.09 -0.04 2.09 2.04 1x5nA5 GLU 67 HB3 -0.09 -0.04 0.02 -0.04 1.99 1.83 1x5nA5 GLU 67 HG2 -0.15 -0.12 -0.18 -0.04 2.34 1.85 1x5nA5 GLU 67 HG3 -0.06 0.19 -0.11 -0.04 2.34 2.32 1x5nA5 VAL 68 H -0.20 0.41 0.18 -0.55 8.24 8.08 1x5nA5 VAL 68 HA -0.37 0.27 0.74 -0.75 4.13 4.02 1x5nA5 VAL 68 HB -1.21 -0.02 -0.03 -0.04 2.12 0.81 1x5nA5 VAL 68 HG13 -0.30 0.02 -0.22 -0.04 0.97 0.43 1x5nA5 VAL 68 HG23 -1.32 -0.02 -0.30 -0.04 0.95 -0.73 1x5nA5 ASN 69 H -0.26 0.87 0.29 -0.55 8.53 8.88 1x5nA5 ASN 69 HA -0.21 -0.04 0.45 -0.75 4.76 4.21 1x5nA5 ASN 69 HB2 -0.09 0.01 -0.33 -0.04 2.88 2.44 1x5nA5 ASN 69 HB3 -0.04 0.09 0.23 -0.04 2.79 3.03 1x5nA5 ASN 69 HD21 -0.00 0.03 0.04 -0.04 7.03 7.06 1x5nA5 ASN 69 HD22 0.03 0.21 0.15 -0.04 7.74 8.09 1x5nA5 GLY 70 H -0.13 0.03 -0.50 -0.55 8.43 7.28 1x5nA5 GLY 70 HA2 -0.06 0.01 0.22 -0.51 4.01 3.67 1x5nA5 GLY 70 HA3 -0.04 0.19 0.66 -0.51 4.01 4.31 1x5nA5 VAL 71 H -0.04 0.65 -0.26 -0.55 8.24 8.05 1x5nA5 VAL 71 HA 0.07 0.11 0.52 -0.75 4.13 4.08 1x5nA5 VAL 71 HB 0.23 -0.06 0.12 -0.04 2.12 2.36 1x5nA5 VAL 71 HG13 0.24 -0.05 -0.10 -0.04 0.97 1.02 1x5nA5 VAL 71 HG23 0.08 -0.01 -0.03 -0.04 0.95 0.95 1x5nA5 ASP 72 H 0.08 0.17 0.12 -0.55 8.40 8.23 1x5nA5 ASP 72 HA 0.07 0.23 0.68 -0.75 4.63 4.86 1x5nA5 ASP 72 HB2 0.03 0.06 0.18 -0.04 2.71 2.94 1x5nA5 ASP 72 HB3 0.03 -0.05 0.28 -0.04 2.70 2.91 1x5nA5 PHE 73 H 0.26 0.47 -0.02 -0.55 8.34 8.49 1x5nA5 PHE 73 HA -0.03 0.01 0.44 -0.75 4.62 4.28 1x5nA5 PHE 73 HB2 -0.06 -0.05 -0.68 -0.04 3.15 2.32 1x5nA5 PHE 73 HB3 -0.08 0.29 -0.04 -0.04 3.06 3.19 1x5nA5 PHE 73 HD2 -0.05 -0.03 -0.30 -0.04 7.28 6.85 1x5nA5 PHE 73 HE2 -0.04 0.05 -0.09 -0.04 7.38 7.25 1x5nA5 PHE 73 HZ -0.04 0.12 -0.08 -0.04 7.32 7.28 1x5nA5 SER 74 H 0.03 0.19 -0.76 -0.55 8.46 7.38 1x5nA5 SER 74 HA 0.02 0.19 0.62 -0.75 4.49 4.56 1x5nA5 SER 74 HB2 0.02 0.03 0.05 -0.04 3.95 4.01 1x5nA5 SER 74 HB3 0.01 -0.07 0.10 -0.04 3.93 3.93 1x5nA5 ASN 75 H -0.01 0.12 -0.02 -0.55 8.53 8.07 1x5nA5 ASN 75 HA 0.01 0.27 0.87 -0.75 4.76 5.16 1x5nA5 ASN 75 HB2 -0.00 0.02 0.21 -0.04 2.88 3.07 1x5nA5 ASN 75 HB3 0.01 0.05 0.02 -0.04 2.79 2.83 1x5nA5 ASN 75 HD21 0.01 0.05 -0.00 -0.04 7.03 7.04 1x5nA5 ASN 75 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72 1x5nA5 LEU 76 H -0.08 0.16 -0.58 -0.55 8.37 7.33 1x5nA5 LEU 76 HA -0.13 0.13 0.48 -0.75 4.35 4.08 1x5nA5 LEU 76 HB2 -0.35 0.08 -0.10 -0.04 1.64 1.24 1x5nA5 LEU 76 HB3 -0.41 -0.13 0.07 -0.04 1.64 1.12 1x5nA5 LEU 76 HG -0.28 0.20 -0.03 -0.04 1.64 1.49 1x5nA5 LEU 76 HD13 -1.49 0.01 -0.27 -0.04 0.93 -0.87 1x5nA5 LEU 76 HD23 -0.20 -0.01 -0.04 -0.04 0.89 0.60 1x5nA5 ASP 77 H -0.16 0.01 0.20 -0.55 8.40 7.90 1x5nA5 ASP 77 HA 0.00 0.41 0.88 -0.75 4.63 5.17 1x5nA5 ASP 77 HB2 -0.02 0.24 -0.07 -0.04 2.71 2.82 1x5nA5 ASP 77 HB3 -0.03 -0.35 0.12 -0.04 2.70 2.40 1x5nA5 HIS 78 H 0.12 0.30 0.15 -0.55 8.41 8.44 1x5nA5 HIS 78 HA 0.01 0.14 0.41 -0.75 4.63 4.44 1x5nA5 HIS 78 HB2 0.03 0.05 0.06 -0.04 3.26 3.36 1x5nA5 HIS 78 HB3 0.01 0.03 0.06 -0.04 3.20 3.26 1x5nA5 HIS 78 HD2 0.06 0.07 -0.09 -0.04 6.97 6.96 1x5nA5 HIS 78 HE1 0.03 0.02 0.03 -0.04 7.75 7.78 1x5nA5 LYS 79 H 0.02 -0.11 -0.45 -0.55 8.42 7.32 1x5nA5 LYS 79 HA 0.02 0.30 0.90 -0.75 4.32 4.78 1x5nA5 LYS 79 HB2 0.02 -0.02 0.04 -0.04 1.87 1.86 1x5nA5 LYS 79 HB3 0.02 0.08 0.01 -0.04 1.79 1.86 1x5nA5 LYS 79 HG2 0.13 0.02 -0.32 -0.04 1.46 1.25 1x5nA5 LYS 79 HG3 0.06 0.02 -0.05 -0.04 1.46 1.44 1x5nA5 LYS 79 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1x5nA5 LYS 79 HD3 0.06 0.04 -0.01 -0.04 1.68 1.73 1x5nA5 LYS 79 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.94 1x5nA5 LYS 79 HE3 0.02 0.01 -0.02 -0.04 2.99 2.97 1x5nA5 GLU 80 H -0.06 -0.07 -0.03 -0.55 8.60 7.89 1x5nA5 GLU 80 HA -0.06 0.21 0.59 -0.75 4.29 4.28 1x5nA5 GLU 80 HB2 -0.15 -0.25 0.18 -0.04 2.09 1.83 1x5nA5 GLU 80 HB3 -0.14 0.11 0.04 -0.04 1.99 1.97 1x5nA5 GLU 80 HG2 -0.04 -0.06 -0.05 -0.04 2.34 2.15 1x5nA5 GLU 80 HG3 -0.05 0.06 0.03 -0.04 2.34 2.33 1x5nA5 ALA 81 H -0.18 0.67 0.06 -0.55 8.40 8.40 1x5nA5 ALA 81 HA -0.70 0.10 0.40 -0.75 4.34 3.39 1x5nA5 ALA 81 HB3 -0.19 0.02 -0.00 -0.04 1.41 1.20 1x5nA5 VAL 82 H -0.09 0.00 -0.73 -0.55 8.24 6.87 1x5nA5 VAL 82 HA -0.02 0.15 0.53 -0.75 4.13 4.04 1x5nA5 VAL 82 HB -0.09 0.04 0.04 -0.04 2.12 2.07 1x5nA5 VAL 82 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.81 1x5nA5 VAL 82 HG23 -0.32 0.02 -0.01 -0.04 0.95 0.60 1x5nA5 ASN 83 H -0.03 0.43 -0.20 -0.55 8.53 8.19 1x5nA5 ASN 83 HA 0.01 0.09 0.33 -0.75 4.76 4.43 1x5nA5 ASN 83 HB2 -0.01 0.12 0.17 -0.04 2.88 3.13 1x5nA5 ASN 83 HB3 -0.01 -0.03 0.16 -0.04 2.79 2.87 1x5nA5 ASN 83 HD21 0.01 0.00 -0.26 -0.04 7.03 6.74 1x5nA5 ASN 83 HD22 0.01 0.01 -0.11 -0.04 7.74 7.60 1x5nA5 VAL 84 H 0.02 0.47 -0.29 -0.55 8.24 7.90 1x5nA5 VAL 84 HA 0.07 0.08 0.41 -0.75 4.13 3.92 1x5nA5 VAL 84 HB 0.26 0.02 0.02 -0.04 2.12 2.38 1x5nA5 VAL 84 HG13 0.25 -0.02 -0.05 -0.04 0.97 1.11 1x5nA5 VAL 84 HG23 0.01 -0.05 0.01 -0.04 0.95 0.88 1x5nA5 LEU 85 H 0.11 0.08 -0.78 -0.55 8.37 7.22 1x5nA5 LEU 85 HA 0.05 0.03 0.49 -0.75 4.35 4.17 1x5nA5 LEU 85 HB2 0.07 0.02 0.26 -0.04 1.64 1.95 1x5nA5 LEU 85 HB3 0.04 -0.04 -0.02 -0.04 1.64 1.57 1x5nA5 LEU 85 HG 0.28 0.04 0.01 -0.04 1.64 1.92 1x5nA5 LEU 85 HD13 0.10 -0.04 -0.11 -0.04 0.93 0.83 1x5nA5 LEU 85 HD23 -0.06 -0.03 -0.05 -0.04 0.89 0.71 1x5nA5 LYS 86 H 0.03 0.75 -0.05 -0.55 8.42 8.60 1x5nA5 LYS 86 HA 0.02 0.13 0.55 -0.75 4.32 4.27 1x5nA5 LYS 86 HB2 0.01 -0.05 0.08 -0.04 1.87 1.87 1x5nA5 LYS 86 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 1x5nA5 LYS 86 HG2 0.02 0.05 0.02 -0.04 1.46 1.51 1x5nA5 LYS 86 HG3 0.02 0.02 -0.21 -0.04 1.46 1.24 1x5nA5 LYS 86 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.56 1x5nA5 LYS 86 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1x5nA5 LYS 86 HE2 0.01 -0.01 -0.12 -0.04 2.99 2.83 1x5nA5 LYS 86 HE3 0.00 -0.03 -0.53 -0.04 2.99 2.40 1x5nA5 SER 87 H 0.04 -0.01 -0.86 -0.55 8.46 7.07 1x5nA5 SER 87 HA 0.02 -0.03 0.35 -0.75 4.49 4.08 1x5nA5 SER 87 HB2 0.04 -0.02 0.20 -0.04 3.95 4.13 1x5nA5 SER 87 HB3 0.03 -0.07 0.09 -0.04 3.93 3.94 1x5nA5 SER 88 H 0.03 0.18 -0.15 -0.55 8.46 7.97 1x5nA5 SER 88 HA 0.02 0.24 0.91 -0.75 4.49 4.90 1x5nA5 SER 88 HB2 0.03 -0.02 -0.05 -0.04 3.95 3.87 1x5nA5 SER 88 HB3 0.04 0.09 -0.07 -0.04 3.93 3.95 1x5nA5 ARG 89 H 0.03 0.04 0.13 -0.55 8.46 8.10 1x5nA5 ARG 89 HA 0.02 0.26 0.69 -0.75 4.34 4.57 1x5nA5 ARG 89 HB2 0.01 -0.09 0.12 -0.04 1.90 1.90 1x5nA5 ARG 89 HB3 0.01 -0.03 -0.06 -0.04 1.80 1.68 1x5nA5 ARG 89 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 1x5nA5 ARG 89 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 1x5nA5 ARG 89 HD2 0.01 0.12 0.09 -0.04 3.22 3.40 1x5nA5 ARG 89 HD3 0.01 0.01 0.08 -0.04 3.22 3.28 1x5nA5 SER 90 H 0.05 0.05 0.12 -0.55 8.46 8.13 1x5nA5 SER 90 HA 0.13 0.24 0.88 -0.75 4.49 4.98 1x5nA5 SER 90 HB2 0.12 -0.00 0.10 -0.04 3.95 4.13 1x5nA5 SER 90 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.90 1x5nA5 LEU 91 H 0.26 0.79 0.37 -0.55 8.37 9.25 1x5nA5 LEU 91 HA -0.01 0.12 0.82 -0.75 4.35 4.53 1x5nA5 LEU 91 HB2 -0.02 0.02 0.01 -0.04 1.64 1.61 1x5nA5 LEU 91 HB3 -0.10 -0.12 -0.05 -0.04 1.64 1.33 1x5nA5 LEU 91 HG 0.04 0.01 -0.96 -0.04 1.64 0.69 1x5nA5 LEU 91 HD13 0.02 0.09 -0.14 -0.04 0.93 0.86 1x5nA5 LEU 91 HD23 0.00 0.03 -0.03 -0.04 0.89 0.85 1x5nA5 THR 92 H -0.36 0.12 0.18 -0.55 8.28 7.68 1x5nA5 THR 92 HA -0.72 0.24 0.99 -0.75 4.39 4.14 1x5nA5 THR 92 HB -0.48 -0.08 0.17 -0.04 4.32 3.89 1x5nA5 THR 92 HG23 -0.32 0.02 -0.18 -0.04 1.22 0.70 1x5nA5 ILE 93 H -0.21 0.74 0.40 -0.55 8.25 8.63 1x5nA5 ILE 93 HA -0.28 0.18 0.96 -0.75 4.18 4.29 1x5nA5 ILE 93 HB -0.12 0.08 0.20 -0.04 1.89 2.00 1x5nA5 ILE 93 HG12 -0.27 0.02 -0.02 -0.04 1.49 1.18 1x5nA5 ILE 93 HG13 -0.19 -0.12 -0.15 -0.04 1.21 0.71 1x5nA5 ILE 93 HG23 -0.17 -0.00 -0.03 -0.04 0.93 0.68 1x5nA5 ILE 93 HD13 -0.07 -0.00 -0.02 -0.04 0.88 0.74 1x5nA5 SER 94 H -0.20 0.70 0.33 -0.55 8.46 8.75 1x5nA5 SER 94 HA -0.10 0.29 1.19 -0.75 4.49 5.12 1x5nA5 SER 94 HB2 -0.12 -0.07 0.02 -0.04 3.95 3.74 1x5nA5 SER 94 HB3 -0.08 -0.03 0.11 -0.04 3.93 3.88 1x5nA5 ILE 95 H -0.06 0.42 0.24 -0.55 8.25 8.30 1x5nA5 ILE 95 HA -0.07 0.43 1.00 -0.75 4.18 4.79 1x5nA5 ILE 95 HB -0.03 -0.26 0.08 -0.04 1.89 1.64 1x5nA5 ILE 95 HG12 -0.04 0.07 -0.04 -0.04 1.49 1.44 1x5nA5 ILE 95 HG13 -0.04 0.14 0.09 -0.04 1.21 1.36 1x5nA5 ILE 95 HG23 -0.06 0.02 -0.38 -0.04 0.93 0.46 1x5nA5 ILE 95 HD13 -0.02 -0.03 -0.00 -0.04 0.88 0.79 1x5nA5 VAL 96 H -0.02 0.15 0.18 -0.55 8.24 8.00 1x5nA5 VAL 96 HA -0.01 0.06 1.02 -0.75 4.13 4.45 1x5nA5 VAL 96 HB 0.01 -0.06 0.18 -0.04 2.12 2.21 1x5nA5 VAL 96 HG13 0.01 0.00 0.17 -0.04 0.97 1.12 1x5nA5 VAL 96 HG23 -0.01 0.04 -0.09 -0.04 0.95 0.85 1x5nA5 ALA 97 H -0.01 0.05 -0.34 -0.55 8.40 7.56 1x5nA5 ALA 97 HA 0.00 -0.03 0.33 -0.75 4.34 3.89 1x5nA5 ALA 97 HB3 0.00 0.07 -0.02 -0.04 1.41 1.43 1x5nA5 ALA 98 H 0.02 -0.00 -0.04 -0.55 8.40 7.84 1x5nA5 ALA 98 HA 0.08 -0.20 -0.20 -0.75 4.34 3.26 1x5nA5 ALA 98 HB3 0.04 0.06 -0.08 -0.04 1.41 1.39 1x5nA5 ALA 99 H 0.08 -0.25 -0.36 -0.55 8.40 7.32 1x5nA5 ALA 99 HA 0.07 0.28 0.41 -0.75 4.34 4.34 1x5nA5 ALA 99 HB3 0.07 -0.07 0.17 -0.04 1.41 1.54 1x5nA5 GLY 100 H 0.35 0.19 0.07 -0.55 8.43 8.50 1x5nA5 GLY 100 HA2 0.13 0.16 0.60 -0.51 4.01 4.39 1x5nA5 GLY 100 HA3 0.30 0.08 0.34 -0.51 4.01 4.22 1x5nA5 ARG 101 H 0.13 0.57 -0.79 -0.55 8.46 7.82 1x5nA5 ARG 101 HA 0.30 0.00 0.28 -0.75 4.34 4.16 1x5nA5 ARG 101 HB2 0.10 0.27 0.00 -0.04 1.90 2.23 1x5nA5 ARG 101 HB3 0.09 0.02 -0.13 -0.04 1.80 1.73 1x5nA5 ARG 101 HG2 0.14 -0.01 -0.05 -0.04 1.67 1.71 1x5nA5 ARG 101 HG3 0.09 -0.12 0.15 -0.04 1.67 1.74 1x5nA5 ARG 101 HD2 0.05 -0.00 -0.04 -0.04 3.22 3.19 1x5nA5 ARG 101 HD3 0.06 -0.02 -0.05 -0.04 3.22 3.17 1x5nA5 GLU 102 H 0.05 0.18 -0.19 -0.55 8.60 8.09 1x5nA5 GLU 102 HA 0.02 0.06 0.23 -0.75 4.29 3.84 1x5nA5 GLU 102 HB2 -0.03 0.03 -0.00 -0.04 2.09 2.05 1x5nA5 GLU 102 HB3 0.00 0.03 0.07 -0.04 1.99 2.04 1x5nA5 GLU 102 HG2 -0.00 -0.05 -0.01 -0.04 2.34 2.24 1x5nA5 GLU 102 HG3 -0.08 0.05 -0.19 -0.04 2.34 2.08 1x5nA5 LEU 103 H -0.13 0.21 -0.71 -0.55 8.37 7.20 1x5nA5 LEU 103 HA -0.30 0.00 0.33 -0.75 4.35 3.62 1x5nA5 LEU 103 HB2 -0.89 0.11 0.02 -0.04 1.64 0.84 1x5nA5 LEU 103 HB3 -0.80 -0.03 0.02 -0.04 1.64 0.79 1x5nA5 LEU 103 HG -0.31 -0.07 0.04 -0.04 1.64 1.26 1x5nA5 LEU 103 HD13 -1.22 -0.03 -0.02 -0.04 0.93 -0.38 1x5nA5 LEU 103 HD23 -0.30 -0.02 -0.02 -0.04 0.89 0.51 1x5nA5 PHE 104 H 0.04 0.55 -0.42 -0.55 8.34 7.96 1x5nA5 PHE 104 HA -0.01 0.20 0.82 -0.75 4.62 4.88 1x5nA5 PHE 104 HB2 0.02 0.00 0.08 -0.04 3.15 3.21 1x5nA5 PHE 104 HB3 0.02 -0.04 0.11 -0.04 3.06 3.11 1x5nA5 PHE 104 HD2 0.03 0.01 -0.05 -0.04 7.28 7.23 1x5nA5 PHE 104 HE2 0.09 -0.12 -0.14 -0.04 7.38 7.17 1x5nA5 PHE 104 HZ 0.10 -0.07 -0.36 -0.04 7.32 6.96 1x5nA5 MET 105 H -0.00 0.43 -0.32 -0.55 8.47 8.03 1x5nA5 MET 105 HA 0.06 0.06 0.78 -0.75 4.52 4.66 1x5nA5 MET 105 HB2 0.02 -0.10 0.03 -0.04 2.15 2.06 1x5nA5 MET 105 HB3 0.02 -0.09 0.06 -0.04 2.03 1.98 1x5nA5 MET 105 HG2 -0.02 0.01 0.10 -0.04 2.63 2.68 1x5nA5 MET 105 HG3 -0.02 0.04 0.15 -0.04 2.56 2.69 1x5nA5 MET 105 HE3 -0.01 -0.02 -0.02 -0.04 2.10 2.01 1x5nA5 THR 106 H 0.03 0.06 0.11 -0.55 8.28 7.94 1x5nA5 THR 106 HA 0.02 -0.04 0.42 -0.75 4.39 4.03 1x5nA5 THR 106 HB 0.01 0.18 -0.13 -0.04 4.32 4.34 1x5nA5 THR 106 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1x5nA5 ASP 107 H 0.03 0.11 0.13 -0.55 8.40 8.12 1x5nA5 ASP 107 HA 0.03 0.29 0.95 -0.75 4.63 5.14 1x5nA5 ASP 107 HB2 0.05 -0.06 -0.06 -0.04 2.71 2.60 1x5nA5 ASP 107 HB3 0.06 0.03 0.05 -0.04 2.70 2.79 1x5nA5 ARG 108 H 0.03 0.38 0.22 -0.55 8.46 8.53 1x5nA5 ARG 108 HA 0.02 0.04 0.48 -0.75 4.34 4.12 1x5nA5 ARG 108 HB2 0.02 0.06 -0.40 -0.04 1.90 1.53 1x5nA5 ARG 108 HB3 0.01 -0.00 -0.11 -0.04 1.80 1.66 1x5nA5 ARG 108 HG2 0.01 -0.08 0.19 -0.04 1.67 1.75 1x5nA5 ARG 108 HG3 0.01 0.03 0.06 -0.04 1.67 1.73 1x5nA5 ARG 108 HD2 0.01 0.02 -0.09 -0.04 3.22 3.12 1x5nA5 ARG 108 HD3 0.01 -0.06 0.03 -0.04 3.22 3.16 1x5nA5 SER 109 H 0.02 0.06 0.10 -0.55 8.46 8.09 1x5nA5 SER 109 HA 0.01 -0.01 0.37 -0.75 4.49 4.11 1x5nA5 SER 109 HB2 0.01 -0.03 -0.38 -0.04 3.95 3.51 1x5nA5 SER 109 HB3 0.01 0.10 0.05 -0.04 3.93 4.04 1x5nA5 GLY 110 H 0.01 0.11 -0.00 -0.55 8.43 8.00 1x5nA5 GLY 110 HA2 0.01 0.22 0.57 -0.51 4.01 4.30 1x5nA5 GLY 110 HA3 0.00 0.00 0.26 -0.51 4.01 3.77 1x5nA5 PRO 111 HA -0.00 0.06 0.55 -0.51 4.44 4.54 1x5nA5 PRO 111 HB2 -0.00 0.03 0.09 -0.04 2.28 2.36 1x5nA5 PRO 111 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1x5nA5 PRO 111 HG2 0.00 0.05 0.11 -0.04 2.03 2.14 1x5nA5 PRO 111 HG3 0.00 0.05 0.05 -0.04 2.03 2.10 1x5nA5 PRO 111 HD2 0.00 0.14 0.10 -0.04 3.68 3.88 1x5nA5 PRO 111 HD3 0.01 0.14 -0.02 -0.04 3.65 3.74 1x5nA5 SER 112 H -0.01 0.28 0.21 -0.55 8.46 8.40 1x5nA5 SER 112 HA -0.01 0.19 0.95 -0.75 4.49 4.86 1x5nA5 SER 112 HB2 -0.02 0.07 -0.02 -0.04 3.95 3.94 1x5nA5 SER 112 HB3 -0.01 -0.02 0.17 -0.04 3.93 4.03 1x5nA5 SER 113 H -0.01 0.28 -0.12 -0.55 8.46 8.07 1x5nA5 SER 113 HA -0.00 0.11 0.70 -0.75 4.49 4.55 1x5nA5 SER 113 HB2 -0.00 0.07 -0.13 -0.04 3.95 3.84 1x5nA5 SER 113 HB3 -0.00 0.01 0.02 -0.04 3.93 3.91 1x5nA5 GLY 114 H -0.01 0.16 -0.06 -0.55 8.43 7.98 1x5nA5 GLY 114 HA2 -0.00 0.14 0.28 -0.51 4.01 3.92 1x5nA5 GLY 114 HA3 -0.00 0.06 0.17 -0.51 4.01 3.73