============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 24 1.000 3.306 3.779 11.287 -99.200 -91.000 HIS 33 0.900 -8.495 10.301 4.056 -99.200 -91.000 PHE 40 1.000 -3.689 -0.171 -0.096 -99.200 -91.000 HIS 42 0.900 -11.413 -6.150 -5.818 -99.200 -91.000 TYR 43 0.840 -11.319 -1.166 -6.929 -99.200 -91.000 TRP 62 1.040 13.187 -4.211 -1.946 -99.200 -91.000 TRP6 62 1.020 11.058 -3.668 -2.896 -99.200 -91.000 PHE 73 1.000 5.656 -4.827 1.181 -99.200 -91.000 PHE 79 1.000 -3.001 4.340 -1.653 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2lA1 GLY 1 HA2 -0.01 -0.04 0.10 -0.51 4.01 3.56 1x2lA1 GLY 1 HA3 -0.01 -0.12 0.17 -0.51 4.01 3.55 1x2lA1 SER 2 H -0.00 -0.00 0.02 -0.55 8.46 7.93 1x2lA1 SER 2 HA -0.00 -0.14 0.36 -0.75 4.49 3.96 1x2lA1 SER 2 HB2 -0.00 0.24 0.15 -0.04 3.95 4.30 1x2lA1 SER 2 HB3 -0.00 -0.00 0.03 -0.04 3.93 3.92 1x2lA1 SER 3 H -0.00 0.02 -0.04 -0.55 8.46 7.89 1x2lA1 SER 3 HA -0.00 0.21 0.77 -0.75 4.49 4.71 1x2lA1 SER 3 HB2 -0.00 0.02 -0.18 -0.04 3.95 3.74 1x2lA1 SER 3 HB3 -0.00 -0.07 0.18 -0.04 3.93 3.99 1x2lA1 GLY 4 H -0.00 0.32 0.24 -0.55 8.43 8.44 1x2lA1 GLY 4 HA2 -0.00 0.04 0.33 -0.51 4.01 3.87 1x2lA1 GLY 4 HA3 -0.00 0.13 0.46 -0.51 4.01 4.08 1x2lA1 SER 5 H -0.00 0.28 0.11 -0.55 8.46 8.30 1x2lA1 SER 5 HA -0.00 0.07 0.38 -0.75 4.49 4.18 1x2lA1 SER 5 HB2 -0.00 0.01 -0.02 -0.04 3.95 3.89 1x2lA1 SER 5 HB3 -0.00 0.13 0.11 -0.04 3.93 4.12 1x2lA1 SER 6 H -0.00 0.27 -0.00 -0.55 8.46 8.18 1x2lA1 SER 6 HA -0.00 0.07 0.55 -0.75 4.49 4.36 1x2lA1 SER 6 HB2 -0.00 0.07 -0.03 -0.04 3.95 3.94 1x2lA1 SER 6 HB3 -0.00 -0.00 0.10 -0.04 3.93 3.99 1x2lA1 GLY 7 H -0.00 0.16 -0.15 -0.55 8.43 7.89 1x2lA1 GLY 7 HA2 -0.00 0.05 0.40 -0.51 4.01 3.95 1x2lA1 GLY 7 HA3 -0.00 0.08 0.45 -0.51 4.01 4.03 1x2lA1 ALA 8 H -0.00 0.09 0.11 -0.55 8.40 8.05 1x2lA1 ALA 8 HA -0.00 0.06 0.55 -0.75 4.34 4.20 1x2lA1 ALA 8 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1x2lA1 GLY 9 H -0.00 0.06 0.09 -0.55 8.43 8.04 1x2lA1 GLY 9 HA2 0.00 0.02 0.35 -0.51 4.01 3.86 1x2lA1 GLY 9 HA3 -0.00 0.15 0.70 -0.51 4.01 4.35 1x2lA1 PRO 10 HA 0.00 0.10 0.59 -0.51 4.44 4.62 1x2lA1 PRO 10 HB2 0.00 0.05 0.02 -0.04 2.28 2.32 1x2lA1 PRO 10 HB3 0.00 0.03 0.15 -0.04 2.02 2.16 1x2lA1 PRO 10 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 1x2lA1 PRO 10 HG3 0.00 0.04 0.08 -0.04 2.03 2.12 1x2lA1 PRO 10 HD2 0.00 0.11 0.25 -0.04 3.68 4.00 1x2lA1 PRO 10 HD3 0.00 0.03 0.21 -0.04 3.65 3.85 1x2lA1 GLY 11 H 0.00 0.29 0.24 -0.55 8.43 8.42 1x2lA1 GLY 11 HA2 0.01 0.08 0.53 -0.51 4.01 4.12 1x2lA1 GLY 11 HA3 0.01 0.08 0.20 -0.51 4.01 3.78 1x2lA1 ALA 12 H 0.01 0.18 0.02 -0.55 8.40 8.07 1x2lA1 ALA 12 HA 0.02 0.23 0.79 -0.75 4.34 4.63 1x2lA1 ALA 12 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1x2lA1 GLU 13 H 0.02 0.19 -0.19 -0.55 8.60 8.07 1x2lA1 GLU 13 HA 0.03 0.14 0.81 -0.75 4.29 4.52 1x2lA1 GLU 13 HB2 0.01 -0.03 -0.07 -0.04 2.09 1.96 1x2lA1 GLU 13 HB3 0.03 0.22 -0.13 -0.04 1.99 2.06 1x2lA1 GLU 13 HG2 0.02 -0.08 -0.12 -0.04 2.34 2.12 1x2lA1 GLU 13 HG3 0.01 0.02 -0.04 -0.04 2.34 2.29 1x2lA1 GLU 14 H 0.06 0.18 0.13 -0.55 8.60 8.43 1x2lA1 GLU 14 HA 0.11 0.13 0.69 -0.75 4.29 4.46 1x2lA1 GLU 14 HB2 0.13 0.01 0.11 -0.04 2.09 2.30 1x2lA1 GLU 14 HB3 0.13 -0.02 0.09 -0.04 1.99 2.16 1x2lA1 GLU 14 HG2 0.44 0.11 -0.17 -0.04 2.34 2.67 1x2lA1 GLU 14 HG3 0.37 0.00 0.04 -0.04 2.34 2.71 1x2lA1 GLU 15 H 0.00 0.22 0.03 -0.55 8.60 8.31 1x2lA1 GLU 15 HA 0.00 0.17 0.68 -0.75 4.29 4.39 1x2lA1 GLU 15 HB2 -0.10 -0.04 0.10 -0.04 2.09 2.01 1x2lA1 GLU 15 HB3 -0.04 0.02 -0.22 -0.04 1.99 1.71 1x2lA1 GLU 15 HG2 -0.12 -0.03 -0.10 -0.04 2.34 2.05 1x2lA1 GLU 15 HG3 -0.24 0.14 -0.27 -0.04 2.34 1.94 1x2lA1 GLN 16 H -0.19 0.16 0.12 -0.55 8.47 8.00 1x2lA1 GLN 16 HA -1.52 0.10 0.77 -0.75 4.36 2.96 1x2lA1 GLN 16 HB2 -0.19 0.02 0.10 -0.04 2.15 2.04 1x2lA1 GLN 16 HB3 -0.27 -0.03 -0.05 -0.04 2.02 1.63 1x2lA1 GLN 16 HG2 0.18 -0.04 0.00 -0.04 2.40 2.51 1x2lA1 GLN 16 HG3 0.06 0.01 -0.06 -0.04 2.39 2.37 1x2lA1 GLN 16 HE21 -0.04 -0.04 0.05 -0.04 6.97 6.90 1x2lA1 GLN 16 HE22 -0.00 0.03 0.01 -0.04 7.69 7.69 1x2lA1 LEU 17 H -1.71 0.20 0.17 -0.55 8.37 6.48 1x2lA1 LEU 17 HA -0.38 0.17 0.80 -0.75 4.35 4.19 1x2lA1 LEU 17 HB2 -0.53 -0.02 -0.09 -0.04 1.64 0.96 1x2lA1 LEU 17 HB3 -0.28 0.05 -0.05 -0.04 1.64 1.31 1x2lA1 LEU 17 HG -2.09 0.05 -0.13 -0.04 1.64 -0.57 1x2lA1 LEU 17 HD13 -0.06 0.00 -0.16 -0.04 0.93 0.67 1x2lA1 LEU 17 HD23 -0.36 0.05 -0.32 -0.04 0.89 0.21 1x2lA1 ASP 18 H -0.14 0.23 0.10 -0.55 8.40 8.05 1x2lA1 ASP 18 HA -0.06 0.06 0.67 -0.75 4.63 4.54 1x2lA1 ASP 18 HB2 -0.03 0.07 0.20 -0.04 2.71 2.91 1x2lA1 ASP 18 HB3 -0.01 -0.11 0.11 -0.04 2.70 2.64 1x2lA1 THR 19 H -0.07 0.22 0.30 -0.55 8.28 8.18 1x2lA1 THR 19 HA -0.12 0.06 0.34 -0.75 4.39 3.92 1x2lA1 THR 19 HB -0.38 0.05 -0.04 -0.04 4.32 3.91 1x2lA1 THR 19 HG23 -0.93 0.06 0.02 -0.04 1.22 0.33 1x2lA1 ALA 20 H 0.03 0.06 -0.06 -0.55 8.40 7.87 1x2lA1 ALA 20 HA 0.13 0.21 0.46 -0.75 4.34 4.39 1x2lA1 ALA 20 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 1x2lA1 GLU 21 H 0.07 0.06 -0.53 -0.55 8.60 7.66 1x2lA1 GLU 21 HA 0.14 0.09 0.46 -0.75 4.29 4.22 1x2lA1 GLU 21 HB2 0.03 -0.02 0.07 -0.04 2.09 2.13 1x2lA1 GLU 21 HB3 0.05 0.11 0.16 -0.04 1.99 2.27 1x2lA1 GLU 21 HG2 0.04 0.00 0.01 -0.04 2.34 2.36 1x2lA1 GLU 21 HG3 0.11 0.02 -0.13 -0.04 2.34 2.30 1x2lA1 ILE 22 H 0.15 0.58 0.03 -0.55 8.25 8.46 1x2lA1 ILE 22 HA 0.16 0.03 0.35 -0.75 4.18 3.96 1x2lA1 ILE 22 HB 0.45 0.07 0.10 -0.04 1.89 2.47 1x2lA1 ILE 22 HG12 0.16 0.01 -0.03 -0.04 1.49 1.58 1x2lA1 ILE 22 HG13 0.11 0.00 0.02 -0.04 1.21 1.30 1x2lA1 ILE 22 HG23 0.27 0.01 -0.19 -0.04 0.93 0.98 1x2lA1 ILE 22 HD13 0.17 -0.00 -0.17 -0.04 0.88 0.84 1x2lA1 ALA 23 H 0.28 0.56 -0.27 -0.55 8.40 8.42 1x2lA1 ALA 23 HA 0.10 -0.02 0.35 -0.75 4.34 4.01 1x2lA1 ALA 23 HB3 0.21 0.06 0.12 -0.04 1.41 1.76 1x2lA1 PHE 24 H 0.26 0.42 -0.25 -0.55 8.34 8.22 1x2lA1 PHE 24 HA 0.01 0.02 0.45 -0.75 4.62 4.35 1x2lA1 PHE 24 HB2 0.03 0.10 0.20 -0.04 3.15 3.44 1x2lA1 PHE 24 HB3 0.03 0.02 0.31 -0.04 3.06 3.38 1x2lA1 PHE 24 HD2 0.01 0.01 0.03 -0.04 7.28 7.30 1x2lA1 PHE 24 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 1x2lA1 PHE 24 HZ -0.00 0.00 -0.02 -0.04 7.32 7.26 1x2lA1 GLN 25 H 0.20 0.75 0.05 -0.55 8.47 8.93 1x2lA1 GLN 25 HA -0.18 -0.05 0.24 -0.75 4.36 3.62 1x2lA1 GLN 25 HB2 0.10 0.09 0.09 -0.04 2.15 2.40 1x2lA1 GLN 25 HB3 0.06 -0.02 -0.00 -0.04 2.02 2.01 1x2lA1 GLN 25 HG2 0.14 -0.05 0.04 -0.04 2.40 2.49 1x2lA1 GLN 25 HG3 0.22 0.04 0.03 -0.04 2.39 2.65 1x2lA1 GLN 25 HE21 0.10 -0.04 -0.12 -0.04 6.97 6.87 1x2lA1 GLN 25 HE22 0.07 0.03 -0.04 -0.04 7.69 7.70 1x2lA1 VAL 26 H -0.02 0.62 -0.34 -0.55 8.24 7.96 1x2lA1 VAL 26 HA -0.13 -0.02 0.50 -0.75 4.13 3.73 1x2lA1 VAL 26 HB -0.14 0.22 0.13 -0.04 2.12 2.29 1x2lA1 VAL 26 HG13 -0.88 -0.03 -0.17 -0.04 0.97 -0.16 1x2lA1 VAL 26 HG23 -0.03 -0.00 -0.03 -0.04 0.95 0.84 1x2lA1 LYS 27 H -0.14 0.61 0.00 -0.55 8.42 8.34 1x2lA1 LYS 27 HA -0.17 -0.06 0.42 -0.75 4.32 3.76 1x2lA1 LYS 27 HB2 -0.15 0.18 0.25 -0.04 1.87 2.11 1x2lA1 LYS 27 HB3 -0.10 -0.08 0.07 -0.04 1.79 1.64 1x2lA1 LYS 27 HG2 -0.07 -0.12 0.04 -0.04 1.46 1.28 1x2lA1 LYS 27 HG3 -0.07 0.13 0.12 -0.04 1.46 1.59 1x2lA1 LYS 27 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.59 1x2lA1 LYS 27 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 1x2lA1 LYS 27 HE2 0.06 0.03 -0.18 -0.04 2.99 2.85 1x2lA1 LYS 27 HE3 0.03 0.17 -0.14 -0.04 2.99 3.01 1x2lA1 GLU 28 H -0.31 0.58 -0.17 -0.55 8.60 8.15 1x2lA1 GLU 28 HA -0.21 0.01 0.34 -0.75 4.29 3.67 1x2lA1 GLU 28 HB2 -0.22 0.12 0.09 -0.04 2.09 2.03 1x2lA1 GLU 28 HB3 -0.23 -0.03 -0.01 -0.04 1.99 1.68 1x2lA1 GLU 28 HG2 -0.86 0.12 -0.34 -0.04 2.34 1.22 1x2lA1 GLU 28 HG3 -0.68 -0.04 -0.07 -0.04 2.34 1.51 1x2lA1 GLN 29 H -0.11 0.66 -0.02 -0.55 8.47 8.45 1x2lA1 GLN 29 HA -0.04 -0.02 0.41 -0.75 4.36 3.96 1x2lA1 GLN 29 HB2 0.07 0.13 0.16 -0.04 2.15 2.46 1x2lA1 GLN 29 HB3 0.16 -0.08 -0.02 -0.04 2.02 2.04 1x2lA1 GLN 29 HG2 0.01 0.03 0.07 -0.04 2.40 2.46 1x2lA1 GLN 29 HG3 0.12 -0.01 -0.02 -0.04 2.39 2.43 1x2lA1 GLN 29 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 1x2lA1 GLN 29 HE22 0.02 -0.05 0.01 -0.04 7.69 7.64 1x2lA1 LEU 30 H -0.11 0.62 -0.23 -0.55 8.37 8.09 1x2lA1 LEU 30 HA 0.03 0.01 0.54 -0.75 4.35 4.17 1x2lA1 LEU 30 HB2 -0.13 0.11 0.11 -0.04 1.64 1.69 1x2lA1 LEU 30 HB3 -0.07 0.09 -0.11 -0.04 1.64 1.51 1x2lA1 LEU 30 HG -0.41 0.21 -0.07 -0.04 1.64 1.33 1x2lA1 LEU 30 HD13 -0.37 -0.04 -0.24 -0.04 0.93 0.23 1x2lA1 LEU 30 HD23 -0.14 -0.03 -0.16 -0.04 0.89 0.53 1x2lA1 LEU 31 H -0.10 0.68 -0.01 -0.55 8.37 8.40 1x2lA1 LEU 31 HA -0.05 -0.02 0.38 -0.75 4.35 3.91 1x2lA1 LEU 31 HB2 -0.10 0.21 0.20 -0.04 1.64 1.91 1x2lA1 LEU 31 HB3 -0.09 -0.00 0.02 -0.04 1.64 1.53 1x2lA1 LEU 31 HG -0.05 -0.02 0.05 -0.04 1.64 1.58 1x2lA1 LEU 31 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.81 1x2lA1 LEU 31 HD23 -0.04 -0.02 0.05 -0.04 0.89 0.85 1x2lA1 LYS 32 H -0.14 0.64 -0.17 -0.55 8.42 8.19 1x2lA1 LYS 32 HA -0.23 -0.03 0.32 -0.75 4.32 3.63 1x2lA1 LYS 32 HB2 -0.20 0.05 0.09 -0.04 1.87 1.78 1x2lA1 LYS 32 HB3 -0.44 0.20 0.09 -0.04 1.79 1.60 1x2lA1 LYS 32 HG2 -0.90 -0.00 -0.07 -0.04 1.46 0.45 1x2lA1 LYS 32 HG3 -0.26 -0.04 0.06 -0.04 1.46 1.17 1x2lA1 LYS 32 HD2 -0.09 -0.03 -0.02 -0.04 1.69 1.51 1x2lA1 LYS 32 HD3 -0.04 0.01 0.01 -0.04 1.68 1.62 1x2lA1 LYS 32 HE2 0.14 -0.01 -0.02 -0.04 2.99 3.06 1x2lA1 LYS 32 HE3 -0.05 -0.00 -0.00 -0.04 2.99 2.89 1x2lA1 HIS 33 H -0.10 0.38 -0.47 -0.55 8.41 7.68 1x2lA1 HIS 33 HA -0.01 0.13 0.75 -0.75 4.63 4.75 1x2lA1 HIS 33 HB2 0.01 0.01 0.03 -0.04 3.26 3.27 1x2lA1 HIS 33 HB3 -0.00 -0.04 0.15 -0.04 3.20 3.26 1x2lA1 HIS 33 HD2 0.00 0.21 -0.04 -0.04 6.97 7.09 1x2lA1 HIS 33 HE1 -0.02 -0.05 -0.06 -0.04 7.75 7.59 1x2lA1 ASN 34 H -0.02 0.37 -0.15 -0.55 8.53 8.19 1x2lA1 ASN 34 HA -0.01 -0.02 0.31 -0.75 4.76 4.29 1x2lA1 ASN 34 HB2 0.02 0.10 -0.09 -0.04 2.88 2.86 1x2lA1 ASN 34 HB3 0.00 -0.08 0.14 -0.04 2.79 2.82 1x2lA1 ASN 34 HD21 -0.01 -0.06 0.03 -0.04 7.03 6.94 1x2lA1 ASN 34 HD22 -0.02 -0.02 0.00 -0.04 7.74 7.66 1x2lA1 ILE 35 H 0.03 0.60 -0.07 -0.55 8.25 8.26 1x2lA1 ILE 35 HA 0.04 0.13 0.52 -0.75 4.18 4.11 1x2lA1 ILE 35 HB 0.06 -0.06 0.04 -0.04 1.89 1.89 1x2lA1 ILE 35 HG12 0.06 0.04 -0.09 -0.04 1.49 1.46 1x2lA1 ILE 35 HG13 0.11 0.07 -0.24 -0.04 1.21 1.11 1x2lA1 ILE 35 HG23 0.09 0.00 -0.05 -0.04 0.93 0.93 1x2lA1 ILE 35 HD13 0.11 -0.03 -0.17 -0.04 0.88 0.75 1x2lA1 GLY 36 H 0.04 0.15 0.17 -0.55 8.43 8.25 1x2lA1 GLY 36 HA2 0.01 0.17 0.73 -0.51 4.01 4.41 1x2lA1 GLY 36 HA3 0.03 0.02 0.32 -0.51 4.01 3.87 1x2lA1 GLN 37 H 0.01 0.26 0.13 -0.55 8.47 8.32 1x2lA1 GLN 37 HA 0.07 0.11 0.28 -0.75 4.36 4.06 1x2lA1 GLN 37 HB2 0.02 0.00 0.11 -0.04 2.15 2.24 1x2lA1 GLN 37 HB3 0.04 0.01 -0.04 -0.04 2.02 1.99 1x2lA1 GLN 37 HG2 -0.02 0.02 -0.03 -0.04 2.40 2.32 1x2lA1 GLN 37 HG3 -0.04 0.03 0.00 -0.04 2.39 2.34 1x2lA1 GLN 37 HE21 -0.02 0.04 -0.00 -0.04 6.97 6.95 1x2lA1 GLN 37 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 1x2lA1 ARG 38 H 0.05 0.12 -0.21 -0.55 8.46 7.87 1x2lA1 ARG 38 HA 0.06 0.02 0.42 -0.75 4.34 4.09 1x2lA1 ARG 38 HB2 0.01 -0.01 0.10 -0.04 1.90 1.96 1x2lA1 ARG 38 HB3 0.03 0.04 0.09 -0.04 1.80 1.91 1x2lA1 ARG 38 HG2 -0.03 0.10 -0.24 -0.04 1.67 1.46 1x2lA1 ARG 38 HG3 -0.01 -0.08 -0.01 -0.04 1.67 1.53 1x2lA1 ARG 38 HD2 -0.04 -0.10 0.04 -0.04 3.22 3.07 1x2lA1 ARG 38 HD3 -0.03 0.06 0.01 -0.04 3.22 3.22 1x2lA1 VAL 39 H 0.10 0.15 -0.11 -0.55 8.24 7.82 1x2lA1 VAL 39 HA 0.28 0.08 0.35 -0.75 4.13 4.08 1x2lA1 VAL 39 HB 0.11 0.04 0.12 -0.04 2.12 2.35 1x2lA1 VAL 39 HG13 0.08 0.01 -0.18 -0.04 0.97 0.84 1x2lA1 VAL 39 HG23 0.10 0.02 -0.01 -0.04 0.95 1.03 1x2lA1 PHE 40 H 0.23 0.35 -0.26 -0.55 8.34 8.11 1x2lA1 PHE 40 HA 0.02 0.03 0.42 -0.75 4.62 4.33 1x2lA1 PHE 40 HB2 -0.04 0.04 -0.01 -0.04 3.15 3.10 1x2lA1 PHE 40 HB3 -0.05 0.04 0.05 -0.04 3.06 3.06 1x2lA1 PHE 40 HD2 -0.25 0.01 -0.10 -0.04 7.28 6.90 1x2lA1 PHE 40 HE2 -1.44 0.01 -0.11 -0.04 7.38 5.80 1x2lA1 PHE 40 HZ -0.47 0.00 -0.08 -0.04 7.32 6.73 1x2lA1 GLY 41 H 0.14 0.61 -0.14 -0.55 8.43 8.50 1x2lA1 GLY 41 HA2 -0.20 -0.03 0.30 -0.51 4.01 3.57 1x2lA1 GLY 41 HA3 0.02 0.04 0.24 -0.51 4.01 3.80 1x2lA1 HIS 42 H 0.15 0.53 -0.21 -0.55 8.41 8.33 1x2lA1 HIS 42 HA -0.10 0.15 0.53 -0.75 4.63 4.46 1x2lA1 HIS 42 HB2 -0.01 -0.06 0.03 -0.04 3.26 3.18 1x2lA1 HIS 42 HB3 0.07 0.04 0.13 -0.04 3.20 3.39 1x2lA1 HIS 42 HD2 -0.09 -0.01 -0.01 -0.04 6.97 6.81 1x2lA1 HIS 42 HE1 -0.17 0.01 -0.03 -0.04 7.75 7.52 1x2lA1 TYR 43 H 0.18 0.54 -0.02 -0.55 8.29 8.44 1x2lA1 TYR 43 HA -0.17 0.12 0.56 -0.75 4.56 4.32 1x2lA1 TYR 43 HB2 -0.02 0.06 0.18 -0.04 3.06 3.24 1x2lA1 TYR 43 HB3 -0.04 -0.00 -0.03 -0.04 2.98 2.87 1x2lA1 TYR 43 HD2 0.05 0.06 0.03 -0.04 7.15 7.25 1x2lA1 TYR 43 HE2 0.10 -0.01 -0.02 -0.04 6.85 6.89 1x2lA1 VAL 44 H -0.14 0.31 0.18 -0.55 8.24 8.05 1x2lA1 VAL 44 HA -0.09 0.04 0.28 -0.75 4.13 3.61 1x2lA1 VAL 44 HB -1.23 0.07 0.06 -0.04 2.12 0.98 1x2lA1 VAL 44 HG13 -0.38 -0.02 -0.15 -0.04 0.97 0.38 1x2lA1 VAL 44 HG23 -0.15 -0.02 0.06 -0.04 0.95 0.81 1x2lA1 LEU 45 H -0.34 0.19 -0.23 -0.55 8.37 7.45 1x2lA1 LEU 45 HA -0.17 0.14 0.64 -0.75 4.35 4.20 1x2lA1 LEU 45 HB2 -0.18 0.05 0.15 -0.04 1.64 1.63 1x2lA1 LEU 45 HB3 -0.15 -0.06 0.02 -0.04 1.64 1.41 1x2lA1 LEU 45 HG -0.73 0.05 -0.18 -0.04 1.64 0.74 1x2lA1 LEU 45 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1x2lA1 LEU 45 HD23 -0.29 0.03 -0.24 -0.04 0.89 0.36 1x2lA1 GLY 46 H -0.16 0.33 -0.17 -0.55 8.43 7.89 1x2lA1 GLY 46 HA2 -0.20 0.24 0.35 -0.51 4.01 3.89 1x2lA1 GLY 46 HA3 -0.12 0.06 0.64 -0.51 4.01 4.07 1x2lA1 LEU 47 H -0.07 0.51 0.11 -0.55 8.37 8.37 1x2lA1 LEU 47 HA -0.03 0.15 0.78 -0.75 4.35 4.50 1x2lA1 LEU 47 HB2 -0.05 -0.01 0.00 -0.04 1.64 1.54 1x2lA1 LEU 47 HB3 -0.03 -0.15 0.10 -0.04 1.64 1.53 1x2lA1 LEU 47 HG -0.06 0.10 -0.36 -0.04 1.64 1.27 1x2lA1 LEU 47 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.74 1x2lA1 LEU 47 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 1x2lA1 SER 48 H -0.01 0.10 0.12 -0.55 8.46 8.13 1x2lA1 SER 48 HA 0.03 0.20 0.66 -0.75 4.49 4.61 1x2lA1 SER 48 HB2 -0.00 -0.03 0.10 -0.04 3.95 3.98 1x2lA1 SER 48 HB3 0.00 -0.12 0.06 -0.04 3.93 3.83 1x2lA1 GLN 49 H 0.01 0.22 0.13 -0.55 8.47 8.28 1x2lA1 GLN 49 HA 0.03 0.11 0.36 -0.75 4.36 4.10 1x2lA1 GLN 49 HB2 0.01 0.05 0.14 -0.04 2.15 2.30 1x2lA1 GLN 49 HB3 -0.00 -0.01 0.16 -0.04 2.02 2.12 1x2lA1 GLN 49 HG2 0.01 -0.01 -0.17 -0.04 2.40 2.19 1x2lA1 GLN 49 HG3 0.01 -0.01 -0.00 -0.04 2.39 2.34 1x2lA1 GLN 49 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 1x2lA1 GLN 49 HE22 0.00 0.05 -0.02 -0.04 7.69 7.67 1x2lA1 GLY 50 H 0.00 0.12 -0.10 -0.55 8.43 7.91 1x2lA1 GLY 50 HA2 0.01 0.10 0.27 -0.51 4.01 3.87 1x2lA1 GLY 50 HA3 0.00 0.09 0.25 -0.51 4.01 3.83 1x2lA1 SER 51 H 0.00 0.01 -0.54 -0.55 8.46 7.39 1x2lA1 SER 51 HA -0.00 0.09 0.44 -0.75 4.49 4.26 1x2lA1 SER 51 HB2 -0.01 0.02 0.14 -0.04 3.95 4.06 1x2lA1 SER 51 HB3 -0.02 0.07 -0.01 -0.04 3.93 3.94 1x2lA1 VAL 52 H -0.00 0.48 -0.03 -0.55 8.24 8.14 1x2lA1 VAL 52 HA -0.04 0.04 0.36 -0.75 4.13 3.74 1x2lA1 VAL 52 HB 0.03 0.01 0.02 -0.04 2.12 2.13 1x2lA1 VAL 52 HG13 -0.03 0.04 -0.00 -0.04 0.97 0.94 1x2lA1 VAL 52 HG23 0.07 0.03 -0.06 -0.04 0.95 0.95 1x2lA1 SER 53 H 0.01 0.51 -0.27 -0.55 8.46 8.17 1x2lA1 SER 53 HA 0.01 0.00 0.34 -0.75 4.49 4.09 1x2lA1 SER 53 HB2 0.01 -0.05 0.03 -0.04 3.95 3.91 1x2lA1 SER 53 HB3 0.01 0.08 0.08 -0.04 3.93 4.06 1x2lA1 GLU 54 H 0.01 0.50 -0.21 -0.55 8.60 8.35 1x2lA1 GLU 54 HA 0.02 0.01 0.49 -0.75 4.29 4.05 1x2lA1 GLU 54 HB2 0.02 -0.04 0.13 -0.04 2.09 2.15 1x2lA1 GLU 54 HB3 0.01 0.26 0.24 -0.04 1.99 2.46 1x2lA1 GLU 54 HG2 0.02 -0.04 -0.00 -0.04 2.34 2.28 1x2lA1 GLU 54 HG3 0.03 0.05 -0.33 -0.04 2.34 2.05 1x2lA1 ILE 55 H 0.00 0.34 -0.18 -0.55 8.25 7.87 1x2lA1 ILE 55 HA 0.09 0.08 0.27 -0.75 4.18 3.86 1x2lA1 ILE 55 HB -0.11 0.11 0.08 -0.04 1.89 1.94 1x2lA1 ILE 55 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.44 1x2lA1 ILE 55 HG13 -0.04 0.17 0.03 -0.04 1.21 1.34 1x2lA1 ILE 55 HG23 -0.32 -0.02 -0.04 -0.04 0.93 0.51 1x2lA1 ILE 55 HD13 -0.14 -0.01 -0.05 -0.04 0.88 0.64 1x2lA1 LEU 56 H 0.01 0.59 -0.21 -0.55 8.37 8.21 1x2lA1 LEU 56 HA 0.06 0.01 0.48 -0.75 4.35 4.15 1x2lA1 LEU 56 HB2 0.01 0.06 0.06 -0.04 1.64 1.73 1x2lA1 LEU 56 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.58 1x2lA1 LEU 56 HG -0.01 0.12 -0.07 -0.04 1.64 1.64 1x2lA1 LEU 56 HD13 -0.01 -0.04 -0.14 -0.04 0.93 0.70 1x2lA1 LEU 56 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1x2lA1 ALA 57 H 0.04 0.36 -0.26 -0.55 8.40 7.98 1x2lA1 ALA 57 HA 0.04 -0.00 0.54 -0.75 4.34 4.16 1x2lA1 ALA 57 HB3 0.03 -0.01 0.13 -0.04 1.41 1.53 1x2lA1 ARG 58 H 0.07 0.71 -0.10 -0.55 8.46 8.59 1x2lA1 ARG 58 HA 0.06 0.11 0.64 -0.75 4.34 4.41 1x2lA1 ARG 58 HB2 0.05 0.05 0.14 -0.04 1.90 2.10 1x2lA1 ARG 58 HB3 0.05 -0.08 0.06 -0.04 1.80 1.79 1x2lA1 ARG 58 HG2 0.04 0.06 -0.19 -0.04 1.67 1.54 1x2lA1 ARG 58 HG3 0.04 -0.09 -0.40 -0.04 1.67 1.18 1x2lA1 ARG 58 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.14 1x2lA1 ARG 58 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 1x2lA1 PRO 59 HA 0.36 0.12 0.49 -0.51 4.44 4.90 1x2lA1 PRO 59 HB2 0.19 -0.28 -0.24 -0.04 2.28 1.91 1x2lA1 PRO 59 HB3 0.39 0.19 0.01 -0.04 2.02 2.56 1x2lA1 PRO 59 HG2 0.10 -0.14 0.02 -0.04 2.03 1.97 1x2lA1 PRO 59 HG3 0.15 0.08 -0.01 -0.04 2.03 2.21 1x2lA1 PRO 59 HD2 0.08 0.04 0.05 -0.04 3.68 3.81 1x2lA1 PRO 59 HD3 0.11 0.27 -0.69 -0.04 3.65 3.29 1x2lA1 LYS 60 H 0.12 0.39 0.21 -0.55 8.42 8.59 1x2lA1 LYS 60 HA 0.03 0.03 0.22 -0.75 4.32 3.85 1x2lA1 LYS 60 HB2 0.05 -0.02 0.07 -0.04 1.87 1.93 1x2lA1 LYS 60 HB3 0.01 0.00 -0.01 -0.04 1.79 1.75 1x2lA1 LYS 60 HG2 0.03 -0.03 0.00 -0.04 1.46 1.43 1x2lA1 LYS 60 HG3 0.05 0.15 0.04 -0.04 1.46 1.66 1x2lA1 LYS 60 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.64 1x2lA1 LYS 60 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 1x2lA1 LYS 60 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 1x2lA1 LYS 60 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1x2lA1 PRO 61 HA 0.02 0.04 0.31 -0.51 4.44 4.29 1x2lA1 PRO 61 HB2 0.02 -0.10 -0.01 -0.04 2.28 2.14 1x2lA1 PRO 61 HB3 0.03 0.05 0.12 -0.04 2.02 2.17 1x2lA1 PRO 61 HG2 0.01 0.07 0.07 -0.04 2.03 2.13 1x2lA1 PRO 61 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 1x2lA1 PRO 61 HD2 0.00 0.11 0.15 -0.04 3.68 3.90 1x2lA1 PRO 61 HD3 0.01 0.17 0.20 -0.04 3.65 4.00 1x2lA1 TRP 62 H 0.16 0.09 0.25 -0.55 7.97 7.92 1x2lA1 TRP 62 HA -0.16 0.15 0.45 -0.75 4.62 4.30 1x2lA1 TRP 62 HB2 -0.15 0.23 0.31 -0.04 3.23 3.57 1x2lA1 TRP 62 HB3 -0.08 -0.10 0.23 -0.04 3.23 3.25 1x2lA1 TRP 62 HD1 -0.03 -0.01 -0.12 -0.04 7.22 7.01 1x2lA1 TRP 62 HE1 -0.01 0.04 -0.17 -0.04 10.20 10.01 1x2lA1 TRP 62 HE3 -0.26 0.04 0.07 -0.04 7.59 7.39 1x2lA1 TRP 62 HZ2 0.01 -0.00 -0.00 -0.04 7.44 7.41 1x2lA1 TRP 62 HZ3 0.09 -0.02 -0.02 -0.04 7.13 7.14 1x2lA1 TRP 62 HH2 0.05 0.00 -0.01 -0.04 7.19 7.19 1x2lA1 ARG 63 H 0.19 0.02 -0.04 -0.55 8.46 8.08 1x2lA1 ARG 63 HA -0.02 0.11 0.36 -0.75 4.34 4.04 1x2lA1 ARG 63 HB2 0.03 0.06 0.05 -0.04 1.90 2.00 1x2lA1 ARG 63 HB3 0.10 -0.03 0.08 -0.04 1.80 1.91 1x2lA1 ARG 63 HG2 0.02 0.07 -0.17 -0.04 1.67 1.54 1x2lA1 ARG 63 HG3 0.03 0.04 -0.04 -0.04 1.67 1.65 1x2lA1 ARG 63 HD2 0.06 0.03 0.03 -0.04 3.22 3.30 1x2lA1 ARG 63 HD3 0.07 -0.20 0.02 -0.04 3.22 3.07 1x2lA1 LYS 64 H -0.04 0.25 -0.70 -0.55 8.42 7.38 1x2lA1 LYS 64 HA -0.04 0.06 0.60 -0.75 4.32 4.17 1x2lA1 LYS 64 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.87 1x2lA1 LYS 64 HB3 -0.03 -0.02 -0.14 -0.04 1.79 1.55 1x2lA1 LYS 64 HG2 -0.01 -0.04 -0.03 -0.04 1.46 1.34 1x2lA1 LYS 64 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 1x2lA1 LYS 64 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1x2lA1 LYS 64 HD3 -0.02 0.02 0.05 -0.04 1.68 1.68 1x2lA1 LYS 64 HE2 -0.02 0.07 0.04 -0.04 2.99 3.04 1x2lA1 LYS 64 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1x2lA1 LEU 65 H -0.18 0.35 -0.10 -0.55 8.37 7.89 1x2lA1 LEU 65 HA -0.10 -0.01 0.45 -0.75 4.35 3.94 1x2lA1 LEU 65 HB2 -0.41 0.05 0.01 -0.04 1.64 1.25 1x2lA1 LEU 65 HB3 -0.15 -0.20 -0.04 -0.04 1.64 1.21 1x2lA1 LEU 65 HG -0.10 0.21 -0.19 -0.04 1.64 1.52 1x2lA1 LEU 65 HD13 -0.04 0.03 -0.14 -0.04 0.93 0.74 1x2lA1 LEU 65 HD23 0.04 -0.03 -0.06 -0.04 0.89 0.80 1x2lA1 THR 66 H -0.10 0.04 0.16 -0.55 8.28 7.82 1x2lA1 THR 66 HA -0.13 0.25 0.62 -0.75 4.39 4.37 1x2lA1 THR 66 HB -0.06 -0.08 0.16 -0.04 4.32 4.29 1x2lA1 THR 66 HG23 -0.06 0.06 0.03 -0.04 1.22 1.22 1x2lA1 VAL 67 H -0.09 0.21 0.15 -0.55 8.24 7.97 1x2lA1 VAL 67 HA -0.12 0.13 0.53 -0.75 4.13 3.91 1x2lA1 VAL 67 HB -0.04 -0.03 0.18 -0.04 2.12 2.18 1x2lA1 VAL 67 HG13 -0.02 0.03 -0.04 -0.04 0.97 0.90 1x2lA1 VAL 67 HG23 -0.04 0.03 0.08 -0.04 0.95 0.97 1x2lA1 LYS 68 H -0.05 0.12 -0.06 -0.55 8.42 7.87 1x2lA1 LYS 68 HA -0.02 0.14 0.37 -0.75 4.32 4.05 1x2lA1 LYS 68 HB2 -0.03 -0.04 0.05 -0.04 1.87 1.81 1x2lA1 LYS 68 HB3 -0.02 0.07 0.06 -0.04 1.79 1.86 1x2lA1 LYS 68 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.36 1x2lA1 LYS 68 HG3 -0.02 0.03 0.03 -0.04 1.46 1.47 1x2lA1 LYS 68 HD2 -0.02 0.02 0.04 -0.04 1.69 1.70 1x2lA1 LYS 68 HD3 -0.02 0.01 0.04 -0.04 1.68 1.68 1x2lA1 LYS 68 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1x2lA1 LYS 68 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1x2lA1 GLY 69 H -0.07 0.15 -0.93 -0.55 8.43 7.03 1x2lA1 GLY 69 HA2 0.02 0.13 0.67 -0.51 4.01 4.32 1x2lA1 GLY 69 HA3 -0.04 -0.08 0.29 -0.51 4.01 3.67 1x2lA1 LYS 70 H -0.15 0.52 0.07 -0.55 8.42 8.30 1x2lA1 LYS 70 HA 0.03 0.02 0.46 -0.75 4.32 4.08 1x2lA1 LYS 70 HB2 -0.26 0.05 0.17 -0.04 1.87 1.78 1x2lA1 LYS 70 HB3 -0.34 -0.07 0.05 -0.04 1.79 1.39 1x2lA1 LYS 70 HG2 -2.33 -0.07 0.00 -0.04 1.46 -0.98 1x2lA1 LYS 70 HG3 -0.72 0.05 -0.14 -0.04 1.46 0.61 1x2lA1 LYS 70 HD2 -0.52 -0.07 -0.29 -0.04 1.69 0.77 1x2lA1 LYS 70 HD3 -0.93 -0.07 -0.07 -0.04 1.68 0.57 1x2lA1 LYS 70 HE2 -2.67 -0.17 -0.06 -0.04 2.99 0.05 1x2lA1 LYS 70 HE3 -0.90 0.36 -0.04 -0.04 2.99 2.36 1x2lA1 GLU 71 H 0.01 0.38 -0.17 -0.55 8.60 8.27 1x2lA1 GLU 71 HA 0.06 -0.02 0.26 -0.75 4.29 3.84 1x2lA1 GLU 71 HB2 -0.00 0.00 0.08 -0.04 2.09 2.13 1x2lA1 GLU 71 HB3 -0.00 0.08 0.01 -0.04 1.99 2.04 1x2lA1 GLU 71 HG2 0.00 0.04 -0.00 -0.04 2.34 2.34 1x2lA1 GLU 71 HG3 0.01 -0.06 -0.00 -0.04 2.34 2.24 1x2lA1 PRO 72 HA -0.06 0.13 0.40 -0.51 4.44 4.41 1x2lA1 PRO 72 HB2 -0.25 0.00 -0.07 -0.04 2.28 1.92 1x2lA1 PRO 72 HB3 -0.11 0.02 0.03 -0.04 2.02 1.92 1x2lA1 PRO 72 HG2 -0.06 0.10 0.02 -0.04 2.03 2.04 1x2lA1 PRO 72 HG3 -0.06 0.03 0.00 -0.04 2.03 1.96 1x2lA1 PRO 72 HD2 0.05 0.09 -0.53 -0.04 3.68 3.26 1x2lA1 PRO 72 HD3 -0.01 0.14 -0.01 -0.04 3.65 3.73 1x2lA1 PHE 73 H 0.25 0.28 -0.24 -0.55 8.34 8.08 1x2lA1 PHE 73 HA 0.15 -0.02 0.27 -0.75 4.62 4.27 1x2lA1 PHE 73 HB2 0.40 0.12 0.14 -0.04 3.15 3.77 1x2lA1 PHE 73 HB3 0.38 -0.07 -0.02 -0.04 3.06 3.31 1x2lA1 PHE 73 HD2 0.13 0.10 0.03 -0.04 7.28 7.50 1x2lA1 PHE 73 HE2 0.09 0.09 0.03 -0.04 7.38 7.55 1x2lA1 PHE 73 HZ 0.09 0.07 -0.00 -0.04 7.32 7.44 1x2lA1 ILE 74 H 0.34 0.73 -0.18 -0.55 8.25 8.59 1x2lA1 ILE 74 HA 0.22 -0.02 0.45 -0.75 4.18 4.07 1x2lA1 ILE 74 HB 0.17 0.19 0.12 -0.04 1.89 2.32 1x2lA1 ILE 74 HG12 0.38 -0.06 0.01 -0.04 1.49 1.79 1x2lA1 ILE 74 HG13 0.54 0.08 0.00 -0.04 1.21 1.79 1x2lA1 ILE 74 HG23 0.12 -0.01 -0.10 -0.04 0.93 0.91 1x2lA1 ILE 74 HD13 0.21 -0.02 -0.10 -0.04 0.88 0.93 1x2lA1 LYS 75 H 0.10 0.47 -0.06 -0.55 8.42 8.38 1x2lA1 LYS 75 HA 0.07 -0.01 0.36 -0.75 4.32 3.98 1x2lA1 LYS 75 HB2 -0.04 0.07 0.18 -0.04 1.87 2.04 1x2lA1 LYS 75 HB3 -0.05 0.09 0.05 -0.04 1.79 1.84 1x2lA1 LYS 75 HG2 0.00 -0.05 0.08 -0.04 1.46 1.46 1x2lA1 LYS 75 HG3 0.03 -0.02 0.14 -0.04 1.46 1.57 1x2lA1 LYS 75 HD2 -0.03 -0.12 -0.13 -0.04 1.69 1.37 1x2lA1 LYS 75 HD3 -0.08 0.26 0.22 -0.04 1.68 2.03 1x2lA1 LYS 75 HE2 -0.01 -0.11 0.01 -0.04 2.99 2.84 1x2lA1 LYS 75 HE3 -0.02 -0.14 -0.05 -0.04 2.99 2.75 1x2lA1 MET 76 H 0.08 0.67 -0.17 -0.55 8.47 8.50 1x2lA1 MET 76 HA 0.15 0.01 0.40 -0.75 4.52 4.32 1x2lA1 MET 76 HB2 0.15 0.05 0.05 -0.04 2.15 2.37 1x2lA1 MET 76 HB3 0.17 -0.04 -0.10 -0.04 2.03 2.02 1x2lA1 MET 76 HG2 0.19 -0.05 -0.10 -0.04 2.63 2.63 1x2lA1 MET 76 HG3 -0.04 0.22 -0.17 -0.04 2.56 2.53 1x2lA1 MET 76 HE3 -0.57 -0.02 -0.26 -0.04 2.10 1.21 1x2lA1 LYS 77 H 0.19 0.76 -0.01 -0.55 8.42 8.80 1x2lA1 LYS 77 HA 0.15 -0.01 0.41 -0.75 4.32 4.11 1x2lA1 LYS 77 HB2 0.13 0.05 0.12 -0.04 1.87 2.12 1x2lA1 LYS 77 HB3 0.08 0.07 0.09 -0.04 1.79 1.99 1x2lA1 LYS 77 HG2 0.05 0.01 0.01 -0.04 1.46 1.49 1x2lA1 LYS 77 HG3 0.05 -0.08 0.01 -0.04 1.46 1.40 1x2lA1 LYS 77 HD2 -0.10 -0.10 -0.04 -0.04 1.69 1.41 1x2lA1 LYS 77 HD3 -0.03 0.06 -0.07 -0.04 1.68 1.59 1x2lA1 LYS 77 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.86 1x2lA1 LYS 77 HE3 -0.08 0.01 -0.03 -0.04 2.99 2.84 1x2lA1 GLN 78 H 0.14 0.59 -0.24 -0.55 8.47 8.41 1x2lA1 GLN 78 HA 0.08 -0.00 0.39 -0.75 4.36 4.07 1x2lA1 GLN 78 HB2 0.11 0.16 0.13 -0.04 2.15 2.51 1x2lA1 GLN 78 HB3 0.09 -0.04 -0.05 -0.04 2.02 1.98 1x2lA1 GLN 78 HG2 0.07 -0.04 0.02 -0.04 2.40 2.41 1x2lA1 GLN 78 HG3 0.08 -0.02 -0.06 -0.04 2.39 2.34 1x2lA1 GLN 78 HE21 0.05 -0.00 -0.03 -0.04 6.97 6.95 1x2lA1 GLN 78 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.66 1x2lA1 PHE 79 H 0.28 0.49 -0.19 -0.55 8.34 8.37 1x2lA1 PHE 79 HA 0.06 -0.02 0.49 -0.75 4.62 4.41 1x2lA1 PHE 79 HB2 0.10 0.10 0.16 -0.04 3.15 3.47 1x2lA1 PHE 79 HB3 0.18 0.16 0.25 -0.04 3.06 3.61 1x2lA1 PHE 79 HD2 0.12 0.05 -0.10 -0.04 7.28 7.30 1x2lA1 PHE 79 HE2 0.11 0.03 -0.13 -0.04 7.38 7.35 1x2lA1 PHE 79 HZ 0.18 -0.00 -0.12 -0.04 7.32 7.34 1x2lA1 LEU 80 H 0.33 0.61 -0.17 -0.55 8.37 8.60 1x2lA1 LEU 80 HA 0.11 -0.03 0.23 -0.75 4.35 3.90 1x2lA1 LEU 80 HB2 0.14 0.13 0.09 -0.04 1.64 1.96 1x2lA1 LEU 80 HB3 0.11 -0.08 0.05 -0.04 1.64 1.67 1x2lA1 LEU 80 HG 0.35 0.14 0.00 -0.04 1.64 2.09 1x2lA1 LEU 80 HD13 0.14 -0.02 -0.10 -0.04 0.93 0.90 1x2lA1 LEU 80 HD23 0.18 -0.02 -0.18 -0.04 0.89 0.83 1x2lA1 SER 81 H 0.08 0.31 -0.60 -0.55 8.46 7.71 1x2lA1 SER 81 HA 0.02 0.00 0.62 -0.75 4.49 4.39 1x2lA1 SER 81 HB2 0.03 0.17 0.09 -0.04 3.95 4.20 1x2lA1 SER 81 HB3 0.02 -0.11 0.15 -0.04 3.93 3.94 1x2lA1 ASP 82 H -0.03 0.55 -0.34 -0.55 8.40 8.03 1x2lA1 ASP 82 HA -0.03 0.03 0.59 -0.75 4.63 4.46 1x2lA1 ASP 82 HB2 -0.02 0.14 -0.02 -0.04 2.71 2.77 1x2lA1 ASP 82 HB3 -0.05 0.08 0.07 -0.04 2.70 2.77 1x2lA1 GLU 83 H -0.05 0.21 0.10 -0.55 8.60 8.32 1x2lA1 GLU 83 HA -0.11 0.11 0.36 -0.75 4.29 3.89 1x2lA1 GLU 83 HB2 -0.03 0.07 0.13 -0.04 2.09 2.22 1x2lA1 GLU 83 HB3 -0.04 0.00 0.08 -0.04 1.99 1.99 1x2lA1 GLU 83 HG2 -0.01 0.00 -0.04 -0.04 2.34 2.25 1x2lA1 GLU 83 HG3 -0.01 -0.04 0.12 -0.04 2.34 2.37 1x2lA1 GLN 84 H -0.09 0.12 -0.31 -0.55 8.47 7.65 1x2lA1 GLN 84 HA -0.10 0.04 0.40 -0.75 4.36 3.95 1x2lA1 GLN 84 HB2 -0.07 0.04 0.05 -0.04 2.15 2.13 1x2lA1 GLN 84 HB3 -0.06 0.03 0.04 -0.04 2.02 1.99 1x2lA1 GLN 84 HG2 -0.05 -0.05 0.03 -0.04 2.40 2.29 1x2lA1 GLN 84 HG3 -0.04 0.05 0.03 -0.04 2.39 2.38 1x2lA1 GLN 84 HE21 -0.03 0.02 0.01 -0.04 6.97 6.92 1x2lA1 GLN 84 HE22 -0.03 0.02 0.00 -0.04 7.69 7.64 1x2lA1 ASN 85 H -0.23 0.49 -0.30 -0.55 8.53 7.95 1x2lA1 ASN 85 HA -0.15 0.03 0.37 -0.75 4.76 4.26 1x2lA1 ASN 85 HB2 -0.85 0.24 0.19 -0.04 2.88 2.41 1x2lA1 ASN 85 HB3 -0.70 -0.06 0.03 -0.04 2.79 2.02 1x2lA1 ASN 85 HD21 -0.16 0.52 0.34 -0.04 7.03 7.68 1x2lA1 ASN 85 HD22 -0.04 -0.07 0.06 -0.04 7.74 7.65 1x2lA1 VAL 86 H -0.44 0.34 -0.15 -0.55 8.24 7.43 1x2lA1 VAL 86 HA 0.10 0.06 0.50 -0.75 4.13 4.03 1x2lA1 VAL 86 HB -0.15 -0.01 0.04 -0.04 2.12 1.96 1x2lA1 VAL 86 HG13 -0.01 0.06 -0.04 -0.04 0.97 0.94 1x2lA1 VAL 86 HG23 0.29 0.02 -0.11 -0.04 0.95 1.11 1x2lA1 LEU 87 H -0.17 0.32 -0.20 -0.55 8.37 7.77 1x2lA1 LEU 87 HA -0.29 0.07 0.36 -0.75 4.35 3.74 1x2lA1 LEU 87 HB2 -0.12 0.05 0.18 -0.04 1.64 1.71 1x2lA1 LEU 87 HB3 -0.13 -0.01 0.06 -0.04 1.64 1.52 1x2lA1 LEU 87 HG -0.17 0.08 0.01 -0.04 1.64 1.52 1x2lA1 LEU 87 HD13 -0.07 -0.03 -0.10 -0.04 0.93 0.69 1x2lA1 LEU 87 HD23 -0.30 0.01 -0.01 -0.04 0.89 0.54 1x2lA1 ALA 88 H -0.09 0.61 -0.12 -0.55 8.40 8.25 1x2lA1 ALA 88 HA -0.06 0.02 0.41 -0.75 4.34 3.96 1x2lA1 ALA 88 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 1x2lA1 LEU 89 H 0.01 0.33 -0.40 -0.55 8.37 7.76 1x2lA1 LEU 89 HA -0.02 -0.02 0.46 -0.75 4.35 4.02 1x2lA1 LEU 89 HB2 0.23 0.14 0.21 -0.04 1.64 2.18 1x2lA1 LEU 89 HB3 0.18 -0.06 -0.04 -0.04 1.64 1.68 1x2lA1 LEU 89 HG 0.57 -0.02 -0.01 -0.04 1.64 2.14 1x2lA1 LEU 89 HD13 0.15 -0.03 -0.07 -0.04 0.93 0.93 1x2lA1 LEU 89 HD23 0.18 0.05 -0.01 -0.04 0.89 1.07 1x2lA1 ARG 90 H -0.04 0.42 -0.35 -0.55 8.46 7.94 1x2lA1 ARG 90 HA 0.01 0.03 0.41 -0.75 4.34 4.04 1x2lA1 ARG 90 HB2 -0.08 0.15 0.16 -0.04 1.90 2.09 1x2lA1 ARG 90 HB3 -0.03 -0.02 0.04 -0.04 1.80 1.75 1x2lA1 ARG 90 HG2 -0.01 0.03 0.05 -0.04 1.67 1.69 1x2lA1 ARG 90 HG3 -0.17 0.18 0.08 -0.04 1.67 1.73 1x2lA1 ARG 90 HD2 -0.92 -0.04 -0.02 -0.04 3.22 2.19 1x2lA1 ARG 90 HD3 -0.27 -0.00 0.10 -0.04 3.22 3.01 1x2lA1 THR 91 H -0.05 0.31 -0.18 -0.55 8.28 7.82 1x2lA1 THR 91 HA -0.03 0.03 0.48 -0.75 4.39 4.12 1x2lA1 THR 91 HB -0.06 0.22 0.17 -0.04 4.32 4.61 1x2lA1 THR 91 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.10 1x2lA1 ILE 92 H -0.09 0.29 -0.24 -0.55 8.25 7.67 1x2lA1 ILE 92 HA -0.11 0.04 0.28 -0.75 4.18 3.63 1x2lA1 ILE 92 HB -0.19 0.10 0.09 -0.04 1.89 1.85 1x2lA1 ILE 92 HG12 -0.36 -0.02 0.00 -0.04 1.49 1.08 1x2lA1 ILE 92 HG13 -0.19 0.16 0.10 -0.04 1.21 1.24 1x2lA1 ILE 92 HG23 -0.57 -0.01 -0.06 -0.04 0.93 0.25 1x2lA1 ILE 92 HD13 -0.65 -0.01 -0.03 -0.04 0.88 0.15 1x2lA1 GLN 93 H -0.02 0.45 -0.30 -0.55 8.47 8.06 1x2lA1 GLN 93 HA 0.02 -0.05 0.34 -0.75 4.36 3.91 1x2lA1 GLN 93 HB2 0.03 -0.02 0.14 -0.04 2.15 2.26 1x2lA1 GLN 93 HB3 0.02 0.22 0.10 -0.04 2.02 2.32 1x2lA1 GLN 93 HG2 0.03 0.01 0.10 -0.04 2.40 2.50 1x2lA1 GLN 93 HG3 0.02 0.07 0.03 -0.04 2.39 2.47 1x2lA1 GLN 93 HE21 0.03 -0.10 0.09 -0.04 6.97 6.95 1x2lA1 GLN 93 HE22 0.02 0.10 0.14 -0.04 7.69 7.91 1x2lA1 VAL 94 H -0.01 0.32 -0.43 -0.55 8.24 7.57 1x2lA1 VAL 94 HA 0.00 0.04 0.73 -0.75 4.13 4.15 1x2lA1 VAL 94 HB -0.01 0.09 0.24 -0.04 2.12 2.40 1x2lA1 VAL 94 HG13 -0.00 -0.02 0.06 -0.04 0.97 0.96 1x2lA1 VAL 94 HG23 -0.01 0.03 0.11 -0.04 0.95 1.05 1x2lA1 ARG 95 H -0.01 0.50 0.07 -0.55 8.46 8.47 1x2lA1 ARG 95 HA 0.01 0.08 0.41 -0.75 4.34 4.09 1x2lA1 ARG 95 HB2 -0.02 -0.01 0.13 -0.04 1.90 1.96 1x2lA1 ARG 95 HB3 0.01 -0.06 0.21 -0.04 1.80 1.92 1x2lA1 ARG 95 HG2 -0.00 0.00 0.03 -0.04 1.67 1.66 1x2lA1 ARG 95 HG3 -0.01 0.14 0.09 -0.04 1.67 1.85 1x2lA1 ARG 95 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 1x2lA1 ARG 95 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1x2lA1 SER 96 H 0.02 0.40 -0.81 -0.55 8.46 7.53 1x2lA1 SER 96 HA 0.07 0.04 0.69 -0.75 4.49 4.53 1x2lA1 SER 96 HB2 0.03 0.05 0.04 -0.04 3.95 4.04 1x2lA1 SER 96 HB3 0.02 0.08 -0.01 -0.04 3.93 3.98 1x2lA1 GLY 97 H 0.02 0.35 -0.11 -0.55 8.43 8.14 1x2lA1 GLY 97 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 1x2lA1 GLY 97 HA3 0.01 0.06 0.21 -0.51 4.01 3.78 1x2lA1 PRO 98 HA 0.01 0.20 0.40 -0.51 4.44 4.54 1x2lA1 PRO 98 HB2 0.00 -0.03 0.09 -0.04 2.28 2.31 1x2lA1 PRO 98 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 1x2lA1 PRO 98 HG2 0.00 0.02 0.12 -0.04 2.03 2.13 1x2lA1 PRO 98 HG3 0.00 0.01 0.08 -0.04 2.03 2.09 1x2lA1 PRO 98 HD2 0.01 0.12 0.12 -0.04 3.68 3.88 1x2lA1 PRO 98 HD3 0.01 0.10 0.16 -0.04 3.65 3.88 1x2lA1 SER 99 H 0.01 0.54 0.19 -0.55 8.46 8.65 1x2lA1 SER 99 HA 0.00 0.03 0.77 -0.75 4.49 4.54 1x2lA1 SER 99 HB2 0.01 0.14 0.20 -0.04 3.95 4.25 1x2lA1 SER 99 HB3 0.00 -0.02 0.23 -0.04 3.93 4.10 1x2lA1 SER 100 H 0.00 0.35 -0.15 -0.55 8.46 8.11 1x2lA1 SER 100 HA 0.00 -0.00 0.26 -0.75 4.49 4.00 1x2lA1 SER 100 HB2 0.00 0.14 0.22 -0.04 3.95 4.27 1x2lA1 SER 100 HB3 0.00 0.07 0.14 -0.04 3.93 4.10 1x2lA1 GLY 101 H 0.00 0.41 0.01 -0.55 8.43 8.30 1x2lA1 GLY 101 HA2 0.00 0.23 0.06 -0.51 4.01 3.80 1x2lA1 GLY 101 HA3 0.00 0.04 0.21 -0.51 4.01 3.75