============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 11 0.900 10.431 0.437 -15.249 -99.200 -91.000 PHE 25 1.000 -5.599 11.855 -5.827 -99.200 -91.000 PHE 29 1.000 -7.558 20.125 -5.212 -99.200 -91.000 PHE 49 1.000 -3.135 -4.665 -4.959 -99.200 -91.000 TYR 59 0.840 -4.572 11.030 -0.899 -99.200 -91.000 PHE 83 1.000 -6.149 18.317 1.208 -99.200 -91.000 TYR 85 0.840 -3.819 22.822 -4.117 -99.200 -91.000 HIS 93 0.900 -1.509 14.488 1.389 -99.200 -91.000 PHE 95 1.000 -0.772 5.732 -2.950 -99.200 -91.000 PHE 101 1.000 7.450 -11.802 -8.726 -99.200 -91.000 TRP 113 1.040 0.578 -8.672 2.118 -99.200 -91.000 TRP6 113 1.020 2.024 -7.644 0.563 -99.200 -91.000 PHE 130 1.000 -4.605 16.370 -3.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2criA4 GLY 1 HA2 0.00 -0.04 0.16 -0.51 4.01 3.62 2criA4 GLY 1 HA3 0.00 -0.02 0.18 -0.51 4.01 3.66 2criA4 SER 2 H 0.00 0.16 0.05 -0.55 8.46 8.12 2criA4 SER 2 HA 0.00 0.13 0.92 -0.75 4.49 4.79 2criA4 SER 2 HB2 0.00 0.03 -0.00 -0.04 3.95 3.95 2criA4 SER 2 HB3 0.00 -0.00 0.13 -0.04 3.93 4.02 2criA4 SER 3 H 0.00 0.19 0.10 -0.55 8.46 8.21 2criA4 SER 3 HA 0.00 0.15 0.56 -0.75 4.49 4.45 2criA4 SER 3 HB2 0.00 -0.02 0.08 -0.04 3.95 3.97 2criA4 SER 3 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.85 2criA4 GLY 4 H 0.00 0.14 0.00 -0.55 8.43 8.03 2criA4 GLY 4 HA2 0.01 0.05 0.21 -0.51 4.01 3.76 2criA4 GLY 4 HA3 0.00 0.13 0.78 -0.51 4.01 4.42 2criA4 SER 5 H 0.01 0.19 0.07 -0.55 8.46 8.18 2criA4 SER 5 HA 0.01 0.03 0.28 -0.75 4.49 4.06 2criA4 SER 5 HB2 0.01 0.10 -0.22 -0.04 3.95 3.80 2criA4 SER 5 HB3 0.01 0.02 0.21 -0.04 3.93 4.13 2criA4 SER 6 H 0.01 0.03 -0.31 -0.55 8.46 7.64 2criA4 SER 6 HA 0.01 0.20 0.86 -0.75 4.49 4.81 2criA4 SER 6 HB2 0.01 0.05 -0.09 -0.04 3.95 3.88 2criA4 SER 6 HB3 0.01 -0.04 0.10 -0.04 3.93 3.96 2criA4 GLY 7 H 0.02 0.35 0.13 -0.55 8.43 8.38 2criA4 GLY 7 HA2 0.01 0.10 0.60 -0.51 4.01 4.20 2criA4 GLY 7 HA3 0.01 0.04 0.18 -0.51 4.01 3.72 2criA4 MET 8 H -0.00 0.16 0.07 -0.55 8.47 8.14 2criA4 MET 8 HA 0.00 0.13 0.68 -0.75 4.52 4.57 2criA4 MET 8 HB2 -0.00 -0.03 0.11 -0.04 2.15 2.19 2criA4 MET 8 HB3 -0.01 -0.01 0.23 -0.04 2.03 2.20 2criA4 MET 8 HG2 -0.01 0.05 -0.06 -0.04 2.63 2.57 2criA4 MET 8 HG3 0.00 0.03 0.04 -0.04 2.56 2.59 2criA4 MET 8 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 2criA4 ALA 9 H -0.03 0.30 0.16 -0.55 8.40 8.29 2criA4 ALA 9 HA -0.10 0.11 0.57 -0.75 4.34 4.16 2criA4 ALA 9 HB3 -0.19 0.01 0.01 -0.04 1.41 1.20 2criA4 LYS 10 H -0.20 0.17 0.11 -0.55 8.42 7.95 2criA4 LYS 10 HA -0.13 0.18 0.94 -0.75 4.32 4.55 2criA4 LYS 10 HB2 -0.07 -0.01 0.19 -0.04 1.87 1.93 2criA4 LYS 10 HB3 -0.05 0.02 -0.00 -0.04 1.79 1.72 2criA4 LYS 10 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.37 2criA4 LYS 10 HG3 -0.04 0.06 -0.06 -0.04 1.46 1.38 2criA4 LYS 10 HD2 -0.07 -0.11 -0.36 -0.04 1.69 1.10 2criA4 LYS 10 HD3 -0.04 -0.02 -0.00 -0.04 1.68 1.57 2criA4 LYS 10 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.83 2criA4 LYS 10 HE3 -0.03 0.11 -0.02 -0.04 2.99 3.01 2criA4 HIS 11 H -0.07 0.24 0.08 -0.55 8.41 8.12 2criA4 HIS 11 HA 0.01 0.15 0.96 -0.75 4.63 5.00 2criA4 HIS 11 HB2 0.02 0.01 0.14 -0.04 3.26 3.38 2criA4 HIS 11 HB3 0.01 0.11 0.05 -0.04 3.20 3.33 2criA4 HIS 11 HD2 0.01 0.05 -0.05 -0.04 6.97 6.93 2criA4 HIS 11 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 2criA4 GLU 12 H 0.08 0.22 0.20 -0.55 8.60 8.55 2criA4 GLU 12 HA 0.06 0.20 0.89 -0.75 4.29 4.68 2criA4 GLU 12 HB2 0.04 0.18 0.20 -0.04 2.09 2.47 2criA4 GLU 12 HB3 0.04 -0.02 0.24 -0.04 1.99 2.20 2criA4 GLU 12 HG2 0.03 -0.10 -0.35 -0.04 2.34 1.88 2criA4 GLU 12 HG3 0.02 0.00 0.01 -0.04 2.34 2.33 2criA4 GLN 13 H 0.08 0.10 -0.04 -0.55 8.47 8.07 2criA4 GLN 13 HA 0.01 0.17 0.84 -0.75 4.36 4.62 2criA4 GLN 13 HB2 0.01 -0.08 -0.01 -0.04 2.15 2.03 2criA4 GLN 13 HB3 0.04 0.09 -0.26 -0.04 2.02 1.84 2criA4 GLN 13 HG2 0.02 0.06 -0.25 -0.04 2.40 2.18 2criA4 GLN 13 HG3 0.03 0.07 -0.04 -0.04 2.39 2.41 2criA4 GLN 13 HE21 0.07 0.07 0.06 -0.04 6.97 7.13 2criA4 GLN 13 HE22 0.13 0.03 0.09 -0.04 7.69 7.90 2criA4 ILE 14 H -0.10 0.15 0.07 -0.55 8.25 7.83 2criA4 ILE 14 HA -0.00 0.13 0.47 -0.75 4.18 4.02 2criA4 ILE 14 HB -0.15 0.03 0.05 -0.04 1.89 1.77 2criA4 ILE 14 HG12 0.23 -0.01 -0.01 -0.04 1.49 1.65 2criA4 ILE 14 HG13 0.01 -0.06 -0.10 -0.04 1.21 1.01 2criA4 ILE 14 HG23 -0.43 0.02 -0.09 -0.04 0.93 0.39 2criA4 ILE 14 HD13 0.11 0.02 0.04 -0.04 0.88 1.00 2criA4 LEU 15 H -0.06 -0.02 -0.14 -0.55 8.37 7.60 2criA4 LEU 15 HA -0.05 0.12 0.70 -0.75 4.35 4.37 2criA4 LEU 15 HB2 -0.03 -0.06 -0.04 -0.04 1.64 1.46 2criA4 LEU 15 HB3 -0.07 0.19 -0.11 -0.04 1.64 1.61 2criA4 LEU 15 HG -0.07 -0.14 -0.07 -0.04 1.64 1.32 2criA4 LEU 15 HD13 -0.03 0.01 -0.16 -0.04 0.93 0.72 2criA4 LEU 15 HD23 -0.05 0.04 -0.07 -0.04 0.89 0.77 2criA4 VAL 16 H -0.05 0.29 0.07 -0.55 8.24 8.00 2criA4 VAL 16 HA -0.03 0.08 0.59 -0.75 4.13 4.02 2criA4 VAL 16 HB -0.04 -0.10 0.13 -0.04 2.12 2.07 2criA4 VAL 16 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.84 2criA4 VAL 16 HG23 -0.08 0.01 -0.05 -0.04 0.95 0.79 2criA4 LEU 17 H 0.00 0.19 0.13 -0.55 8.37 8.15 2criA4 LEU 17 HA -0.03 0.10 0.40 -0.75 4.35 4.06 2criA4 LEU 17 HB2 0.03 -0.02 0.02 -0.04 1.64 1.63 2criA4 LEU 17 HB3 0.01 0.07 -0.17 -0.04 1.64 1.51 2criA4 LEU 17 HG 0.00 -0.01 -0.12 -0.04 1.64 1.48 2criA4 LEU 17 HD13 0.04 0.04 -0.06 -0.04 0.93 0.91 2criA4 LEU 17 HD23 0.09 0.00 -0.12 -0.04 0.89 0.82 2criA4 ASP 18 H -0.04 0.39 0.05 -0.55 8.40 8.26 2criA4 ASP 18 HA -0.02 -0.09 0.53 -0.75 4.63 4.29 2criA4 ASP 18 HB2 -0.03 0.08 -0.34 -0.04 2.71 2.38 2criA4 ASP 18 HB3 -0.04 -0.07 0.08 -0.04 2.70 2.62 2criA4 PRO 19 HA -0.02 0.11 0.37 -0.51 4.44 4.38 2criA4 PRO 19 HB2 -0.02 -0.13 -0.02 -0.04 2.28 2.07 2criA4 PRO 19 HB3 -0.03 0.01 0.14 -0.04 2.02 2.10 2criA4 PRO 19 HG2 -0.05 -0.07 -0.39 -0.04 2.03 1.48 2criA4 PRO 19 HG3 -0.06 -0.05 0.27 -0.04 2.03 2.15 2criA4 PRO 19 HD2 -0.10 0.09 0.29 -0.04 3.68 3.91 2criA4 PRO 19 HD3 -0.08 0.10 0.27 -0.04 3.65 3.89 2criA4 PRO 20 HA 0.02 0.05 0.19 -0.51 4.44 4.19 2criA4 PRO 20 HB2 0.06 -0.01 -0.05 -0.04 2.28 2.24 2criA4 PRO 20 HB3 0.04 0.17 0.08 -0.04 2.02 2.27 2criA4 PRO 20 HG2 0.02 -0.05 0.06 -0.04 2.03 2.02 2criA4 PRO 20 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 2criA4 PRO 20 HD2 -0.00 0.02 0.21 -0.04 3.68 3.87 2criA4 PRO 20 HD3 -0.01 0.24 0.26 -0.04 3.65 4.11 2criA4 SER 21 H 0.01 0.02 -0.23 -0.55 8.46 7.71 2criA4 SER 21 HA 0.01 0.14 0.57 -0.75 4.49 4.47 2criA4 SER 21 HB2 0.01 0.03 0.02 -0.04 3.95 3.96 2criA4 SER 21 HB3 0.01 -0.00 0.06 -0.04 3.93 3.96 2criA4 ASP 22 H 0.00 0.11 0.05 -0.55 8.40 8.01 2criA4 ASP 22 HA 0.00 0.15 0.73 -0.75 4.63 4.76 2criA4 ASP 22 HB2 0.01 -0.09 -0.07 -0.04 2.71 2.53 2criA4 ASP 22 HB3 0.01 0.29 0.09 -0.04 2.70 3.05 2criA4 LEU 23 H -0.02 0.37 0.06 -0.55 8.37 8.23 2criA4 LEU 23 HA -0.07 0.13 0.81 -0.75 4.35 4.47 2criA4 LEU 23 HB2 -0.15 0.05 -0.07 -0.04 1.64 1.43 2criA4 LEU 23 HB3 -0.00 -0.09 0.05 -0.04 1.64 1.55 2criA4 LEU 23 HG -0.28 0.12 -0.28 -0.04 1.64 1.16 2criA4 LEU 23 HD13 -0.21 0.00 -0.04 -0.04 0.93 0.64 2criA4 LEU 23 HD23 -0.15 -0.02 -0.17 -0.04 0.89 0.52 2criA4 LYS 24 H -0.04 0.17 0.20 -0.55 8.42 8.20 2criA4 LYS 24 HA 0.12 0.28 0.75 -0.75 4.32 4.72 2criA4 LYS 24 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 2criA4 LYS 24 HB3 0.04 -0.01 -0.07 -0.04 1.79 1.71 2criA4 LYS 24 HG2 0.05 -0.01 -0.09 -0.04 1.46 1.38 2criA4 LYS 24 HG3 0.02 0.00 -0.11 -0.04 1.46 1.33 2criA4 LYS 24 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 2criA4 LYS 24 HD3 0.03 -0.00 -0.08 -0.04 1.68 1.59 2criA4 LYS 24 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.92 2criA4 LYS 24 HE3 0.03 -0.01 -0.08 -0.04 2.99 2.89 2criA4 PHE 25 H 0.28 0.36 0.30 -0.55 8.34 8.73 2criA4 PHE 25 HA 0.02 0.15 0.92 -0.75 4.62 4.96 2criA4 PHE 25 HB2 0.14 -0.04 0.12 -0.04 3.15 3.33 2criA4 PHE 25 HB3 0.31 0.04 -0.12 -0.04 3.06 3.25 2criA4 PHE 25 HD2 -0.07 0.05 -0.34 -0.04 7.28 6.88 2criA4 PHE 25 HE2 -0.19 0.01 -0.21 -0.04 7.38 6.95 2criA4 PHE 25 HZ 0.03 -0.03 -0.18 -0.04 7.32 7.10 2criA4 LYS 26 H 0.01 0.17 0.05 -0.55 8.42 8.10 2criA4 LYS 26 HA 0.02 0.05 0.48 -0.75 4.32 4.11 2criA4 LYS 26 HB2 -0.02 -0.05 0.07 -0.04 1.87 1.83 2criA4 LYS 26 HB3 -0.02 0.05 0.17 -0.04 1.79 1.95 2criA4 LYS 26 HG2 -0.04 -0.04 -0.11 -0.04 1.46 1.23 2criA4 LYS 26 HG3 -0.03 -0.05 -0.02 -0.04 1.46 1.32 2criA4 LYS 26 HD2 -0.04 0.04 -0.04 -0.04 1.69 1.61 2criA4 LYS 26 HD3 -0.07 0.11 -0.28 -0.04 1.68 1.39 2criA4 LYS 26 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.89 2criA4 LYS 26 HE3 -0.05 -0.15 -0.00 -0.04 2.99 2.75 2criA4 GLY 27 H -0.17 0.34 0.24 -0.55 8.43 8.30 2criA4 GLY 27 HA2 -0.19 0.20 0.08 -0.51 4.01 3.60 2criA4 GLY 27 HA3 -0.60 -0.16 0.39 -0.51 4.01 3.12 2criA4 PRO 28 HA -0.45 0.05 0.41 -0.51 4.44 3.95 2criA4 PRO 28 HB2 -0.12 -0.17 0.08 -0.04 2.28 2.02 2criA4 PRO 28 HB3 -0.16 0.06 0.15 -0.04 2.02 2.03 2criA4 PRO 28 HG2 -0.07 0.01 0.03 -0.04 2.03 1.96 2criA4 PRO 28 HG3 -0.07 0.04 0.08 -0.04 2.03 2.04 2criA4 PRO 28 HD2 -0.07 0.18 0.30 -0.04 3.68 4.06 2criA4 PRO 28 HD3 -0.09 0.04 0.21 -0.04 3.65 3.77 2criA4 PHE 29 H -0.42 0.12 0.18 -0.55 8.34 7.67 2criA4 PHE 29 HA -0.17 0.30 0.66 -0.75 4.62 4.65 2criA4 PHE 29 HB2 -0.25 -0.04 0.10 -0.04 3.15 2.92 2criA4 PHE 29 HB3 -0.49 0.08 0.16 -0.04 3.06 2.77 2criA4 PHE 29 HD2 -0.25 0.05 -0.06 -0.04 7.28 6.97 2criA4 PHE 29 HE2 -0.59 0.08 -0.13 -0.04 7.38 6.69 2criA4 PHE 29 HZ -0.26 -0.05 -0.61 -0.04 7.32 6.36 2criA4 THR 30 H -0.05 -0.06 -0.11 -0.55 8.28 7.51 2criA4 THR 30 HA -0.00 0.07 0.34 -0.75 4.39 4.04 2criA4 THR 30 HB -0.02 -0.06 0.09 -0.04 4.32 4.29 2criA4 THR 30 HG23 -0.03 -0.01 -0.13 -0.04 1.22 1.01 2criA4 ASP 31 H -0.01 0.09 -0.52 -0.55 8.40 7.41 2criA4 ASP 31 HA 0.01 0.18 0.88 -0.75 4.63 4.94 2criA4 ASP 31 HB2 -0.01 -0.10 -0.12 -0.04 2.71 2.44 2criA4 ASP 31 HB3 -0.00 0.13 -0.13 -0.04 2.70 2.66 2criA4 VAL 32 H 0.02 0.04 0.13 -0.55 8.24 7.88 2criA4 VAL 32 HA 0.05 0.22 0.57 -0.75 4.13 4.21 2criA4 VAL 32 HB 0.03 -0.07 0.16 -0.04 2.12 2.20 2criA4 VAL 32 HG13 0.02 -0.03 -0.02 -0.04 0.97 0.90 2criA4 VAL 32 HG23 0.04 0.04 -0.11 -0.04 0.95 0.88 2criA4 VAL 33 H 0.09 0.47 0.33 -0.55 8.24 8.57 2criA4 VAL 33 HA 0.05 0.13 0.76 -0.75 4.13 4.31 2criA4 VAL 33 HB 0.26 -0.08 0.02 -0.04 2.12 2.28 2criA4 VAL 33 HG13 0.11 -0.02 -0.13 -0.04 0.97 0.90 2criA4 VAL 33 HG23 0.15 0.01 -0.11 -0.04 0.95 0.96 2criA4 THR 34 H 0.02 0.21 0.14 -0.55 8.28 8.10 2criA4 THR 34 HA 0.01 0.18 0.99 -0.75 4.39 4.81 2criA4 THR 34 HB -0.01 -0.02 0.15 -0.04 4.32 4.39 2criA4 THR 34 HG23 -0.02 -0.00 -0.23 -0.04 1.22 0.93 2criA4 THR 35 H -0.06 0.75 0.25 -0.55 8.28 8.67 2criA4 THR 35 HA -0.23 0.12 0.99 -0.75 4.39 4.52 2criA4 THR 35 HB -0.50 0.05 0.06 -0.04 4.32 3.89 2criA4 THR 35 HG23 -0.67 -0.01 -0.14 -0.04 1.22 0.36 2criA4 ASN 36 H -0.16 0.18 0.17 -0.55 8.53 8.18 2criA4 ASN 36 HA -0.06 0.30 1.04 -0.75 4.76 5.29 2criA4 ASN 36 HB2 -0.07 -0.03 0.12 -0.04 2.88 2.85 2criA4 ASN 36 HB3 -0.05 -0.00 -0.11 -0.04 2.79 2.59 2criA4 ASN 36 HD21 -0.02 0.16 -0.28 -0.04 7.03 6.85 2criA4 ASN 36 HD22 -0.02 -0.03 -0.17 -0.04 7.74 7.48 2criA4 LEU 37 H -0.04 0.51 0.21 -0.55 8.37 8.51 2criA4 LEU 37 HA -0.09 0.24 0.95 -0.75 4.35 4.70 2criA4 LEU 37 HB2 -0.07 -0.02 -0.02 -0.04 1.64 1.48 2criA4 LEU 37 HB3 -0.00 -0.07 0.07 -0.04 1.64 1.59 2criA4 LEU 37 HG -0.15 -0.01 -0.10 -0.04 1.64 1.34 2criA4 LEU 37 HD13 -0.06 -0.03 -0.16 -0.04 0.93 0.65 2criA4 LEU 37 HD23 -0.05 0.02 -0.18 -0.04 0.89 0.64 2criA4 LYS 38 H -0.06 0.41 0.26 -0.55 8.42 8.47 2criA4 LYS 38 HA -0.05 0.25 0.74 -0.75 4.32 4.50 2criA4 LYS 38 HB2 -0.05 0.05 0.13 -0.04 1.87 1.96 2criA4 LYS 38 HB3 -0.05 -0.04 -0.10 -0.04 1.79 1.56 2criA4 LYS 38 HG2 -0.04 -0.01 -0.14 -0.04 1.46 1.23 2criA4 LYS 38 HG3 -0.04 -0.01 -0.13 -0.04 1.46 1.24 2criA4 LYS 38 HD2 -0.04 0.02 -0.05 -0.04 1.69 1.58 2criA4 LYS 38 HD3 -0.03 -0.02 -0.08 -0.04 1.68 1.51 2criA4 LYS 38 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.83 2criA4 LYS 38 HE3 -0.03 -0.01 -0.12 -0.04 2.99 2.80 2criA4 LEU 39 H -0.09 0.52 0.26 -0.55 8.37 8.52 2criA4 LEU 39 HA -0.09 0.18 0.83 -0.75 4.35 4.52 2criA4 LEU 39 HB2 -0.30 -0.07 0.10 -0.04 1.64 1.33 2criA4 LEU 39 HB3 -0.26 0.02 -0.11 -0.04 1.64 1.25 2criA4 LEU 39 HG -0.12 0.06 -0.65 -0.04 1.64 0.89 2criA4 LEU 39 HD13 -0.50 -0.02 -0.19 -0.04 0.93 0.19 2criA4 LEU 39 HD23 -0.07 -0.01 -0.17 -0.04 0.89 0.60 2criA4 GLN 40 H -0.06 0.57 0.07 -0.55 8.47 8.50 2criA4 GLN 40 HA -0.05 0.19 0.80 -0.75 4.36 4.55 2criA4 GLN 40 HB2 -0.04 -0.03 0.02 -0.04 2.15 2.07 2criA4 GLN 40 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 2criA4 GLN 40 HG2 -0.03 -0.04 -0.16 -0.04 2.40 2.14 2criA4 GLN 40 HG3 -0.03 0.05 -0.02 -0.04 2.39 2.36 2criA4 GLN 40 HE21 -0.02 0.02 -0.11 -0.04 6.97 6.81 2criA4 GLN 40 HE22 -0.02 -0.01 -0.07 -0.04 7.69 7.55 2criA4 ASN 41 H -0.03 0.37 0.20 -0.55 8.53 8.53 2criA4 ASN 41 HA -0.03 0.13 0.94 -0.75 4.76 5.05 2criA4 ASN 41 HB2 -0.03 0.05 -0.16 -0.04 2.88 2.71 2criA4 ASN 41 HB3 -0.00 -0.07 0.24 -0.04 2.79 2.91 2criA4 ASN 41 HD21 0.03 0.28 -0.37 -0.04 7.03 6.92 2criA4 ASN 41 HD22 0.05 0.07 -0.22 -0.04 7.74 7.60 2criA4 PRO 42 HA -0.00 0.07 0.47 -0.51 4.44 4.47 2criA4 PRO 42 HB2 -0.00 0.01 0.01 -0.04 2.28 2.26 2criA4 PRO 42 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.06 2criA4 PRO 42 HG2 0.00 0.01 0.13 -0.04 2.03 2.13 2criA4 PRO 42 HG3 -0.04 0.05 0.11 -0.04 2.03 2.10 2criA4 PRO 42 HD2 -0.02 0.14 0.28 -0.04 3.68 4.04 2criA4 PRO 42 HD3 -0.03 -0.00 0.04 -0.04 3.65 3.62 2criA4 SER 43 H 0.04 0.03 -0.25 -0.55 8.46 7.74 2criA4 SER 43 HA 0.07 0.11 0.42 -0.75 4.49 4.33 2criA4 SER 43 HB2 0.23 -0.04 0.13 -0.04 3.95 4.22 2criA4 SER 43 HB3 0.18 0.03 0.05 -0.04 3.93 4.16 2criA4 ASP 44 H 0.06 0.12 0.08 -0.55 8.40 8.11 2criA4 ASP 44 HA 0.03 0.24 0.75 -0.75 4.63 4.89 2criA4 ASP 44 HB2 0.01 -0.04 0.06 -0.04 2.71 2.70 2criA4 ASP 44 HB3 0.01 -0.00 0.20 -0.04 2.70 2.86 2criA4 ARG 45 H 0.09 0.14 -0.12 -0.55 8.46 8.02 2criA4 ARG 45 HA 0.04 0.14 0.80 -0.75 4.34 4.57 2criA4 ARG 45 HB2 0.04 0.09 0.06 -0.04 1.90 2.05 2criA4 ARG 45 HB3 0.01 -0.01 -0.17 -0.04 1.80 1.60 2criA4 ARG 45 HG2 0.20 -0.17 0.04 -0.04 1.67 1.70 2criA4 ARG 45 HG3 0.30 0.16 -0.13 -0.04 1.67 1.95 2criA4 ARG 45 HD2 -0.16 -0.02 -0.04 -0.04 3.22 2.97 2criA4 ARG 45 HD3 -0.53 -0.04 -0.02 -0.04 3.22 2.59 2criA4 LYS 46 H 0.05 0.12 0.09 -0.55 8.42 8.12 2criA4 LYS 46 HA 0.06 0.12 0.26 -0.75 4.32 4.00 2criA4 LYS 46 HB2 0.03 0.08 0.02 -0.04 1.87 1.95 2criA4 LYS 46 HB3 0.04 -0.03 -0.09 -0.04 1.79 1.67 2criA4 LYS 46 HG2 0.04 0.00 0.00 -0.04 1.46 1.46 2criA4 LYS 46 HG3 0.03 0.02 0.05 -0.04 1.46 1.51 2criA4 LYS 46 HD2 0.02 0.05 -0.03 -0.04 1.69 1.68 2criA4 LYS 46 HD3 0.03 -0.03 -0.09 -0.04 1.68 1.55 2criA4 LYS 46 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 2criA4 LYS 46 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 2criA4 VAL 47 H 0.07 0.27 0.15 -0.55 8.24 8.18 2criA4 VAL 47 HA 0.01 0.04 1.06 -0.75 4.13 4.49 2criA4 VAL 47 HB 0.01 0.00 0.08 -0.04 2.12 2.18 2criA4 VAL 47 HG13 -0.08 -0.00 -0.32 -0.04 0.97 0.53 2criA4 VAL 47 HG23 -0.05 0.02 -0.12 -0.04 0.95 0.76 2criA4 CYS 48 H -0.07 0.42 0.20 -0.55 8.50 8.49 2criA4 CYS 48 HA 0.18 0.10 0.71 -0.75 4.58 4.82 2criA4 CYS 48 HB2 -0.62 0.06 0.05 -0.04 2.97 2.42 2criA4 CYS 48 HB3 -0.18 0.02 -0.06 -0.04 2.97 2.71 2criA4 PHE 49 H 0.30 0.55 0.41 -0.55 8.34 9.05 2criA4 PHE 49 HA 0.41 0.28 1.08 -0.75 4.62 5.64 2criA4 PHE 49 HB2 0.10 0.09 0.04 -0.04 3.15 3.34 2criA4 PHE 49 HB3 0.12 -0.05 -0.13 -0.04 3.06 2.96 2criA4 PHE 49 HD2 0.08 0.04 -0.16 -0.04 7.28 7.20 2criA4 PHE 49 HE2 0.06 -0.03 -0.45 -0.04 7.38 6.92 2criA4 PHE 49 HZ 0.05 -0.00 -0.29 -0.04 7.32 7.04 2criA4 LYS 50 H 0.04 0.71 0.34 -0.55 8.42 8.97 2criA4 LYS 50 HA -0.41 0.16 1.04 -0.75 4.32 4.36 2criA4 LYS 50 HB2 -0.94 -0.02 0.04 -0.04 1.87 0.90 2criA4 LYS 50 HB3 -0.55 0.06 -0.04 -0.04 1.79 1.21 2criA4 LYS 50 HG2 -0.76 0.04 0.09 -0.04 1.46 0.78 2criA4 LYS 50 HG3 -2.14 -0.05 -0.27 -0.04 1.46 -1.04 2criA4 LYS 50 HD2 -1.99 0.00 -0.09 -0.04 1.69 -0.43 2criA4 LYS 50 HD3 -0.77 0.03 -0.05 -0.04 1.68 0.85 2criA4 LYS 50 HE2 -0.90 -0.05 -0.07 -0.04 2.99 1.93 2criA4 LYS 50 HE3 -0.59 -0.02 -0.06 -0.04 2.99 2.28 2criA4 VAL 51 H -0.18 0.54 0.27 -0.55 8.24 8.33 2criA4 VAL 51 HA -0.07 0.12 0.98 -0.75 4.13 4.41 2criA4 VAL 51 HB 0.01 -0.00 0.12 -0.04 2.12 2.21 2criA4 VAL 51 HG13 0.20 -0.01 -0.10 -0.04 0.97 1.01 2criA4 VAL 51 HG23 0.16 -0.02 -0.23 -0.04 0.95 0.82 2criA4 LYS 52 H -0.34 0.49 0.31 -0.55 8.42 8.33 2criA4 LYS 52 HA -0.19 0.11 0.85 -0.75 4.32 4.34 2criA4 LYS 52 HB2 -0.20 0.06 0.07 -0.04 1.87 1.77 2criA4 LYS 52 HB3 -0.17 -0.02 -0.00 -0.04 1.79 1.55 2criA4 LYS 52 HG2 -0.17 0.08 0.01 -0.04 1.46 1.34 2criA4 LYS 52 HG3 -0.23 -0.07 -0.52 -0.04 1.46 0.60 2criA4 LYS 52 HD2 -0.19 -0.01 -0.10 -0.04 1.69 1.35 2criA4 LYS 52 HD3 -0.14 -0.02 -0.06 -0.04 1.68 1.43 2criA4 LYS 52 HE2 -0.22 0.01 -0.06 -0.04 2.99 2.68 2criA4 LYS 52 HE3 -0.17 -0.01 -0.06 -0.04 2.99 2.72 2criA4 THR 53 H -0.17 0.27 0.17 -0.55 8.28 8.00 2criA4 THR 53 HA -0.26 0.15 0.89 -0.75 4.39 4.42 2criA4 THR 53 HB -0.52 0.03 -0.04 -0.04 4.32 3.75 2criA4 THR 53 HG23 0.01 -0.03 -0.10 -0.04 1.22 1.06 2criA4 THR 54 H -0.10 0.40 0.24 -0.55 8.28 8.27 2criA4 THR 54 HA -0.07 0.12 0.47 -0.75 4.39 4.15 2criA4 THR 54 HB -0.09 0.02 0.18 -0.04 4.32 4.39 2criA4 THR 54 HG23 -0.07 0.01 0.04 -0.04 1.22 1.15 2criA4 ALA 55 H -0.06 0.02 -0.61 -0.55 8.40 7.21 2criA4 ALA 55 HA 0.02 0.20 0.96 -0.75 4.34 4.77 2criA4 ALA 55 HB3 0.09 -0.05 0.09 -0.04 1.41 1.49 2criA4 PRO 56 HA 0.02 0.14 0.48 -0.51 4.44 4.56 2criA4 PRO 56 HB2 -0.00 0.03 -0.00 -0.04 2.28 2.26 2criA4 PRO 56 HB3 -0.02 0.05 0.11 -0.04 2.02 2.12 2criA4 PRO 56 HG2 -0.00 -0.05 0.10 -0.04 2.03 2.04 2criA4 PRO 56 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 2criA4 PRO 56 HD2 -0.00 0.08 0.25 -0.04 3.68 3.96 2criA4 PRO 56 HD3 -0.03 0.23 -0.28 -0.04 3.65 3.53 2criA4 ARG 57 H 0.03 0.00 -0.09 -0.55 8.46 7.85 2criA4 ARG 57 HA 0.04 0.22 0.71 -0.75 4.34 4.56 2criA4 ARG 57 HB2 0.02 -0.08 0.12 -0.04 1.90 1.92 2criA4 ARG 57 HB3 0.03 0.04 -0.07 -0.04 1.80 1.76 2criA4 ARG 57 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 2criA4 ARG 57 HG3 0.02 0.07 -0.02 -0.04 1.67 1.69 2criA4 ARG 57 HD2 0.01 -0.11 -0.09 -0.04 3.22 2.99 2criA4 ARG 57 HD3 0.00 0.00 -0.01 -0.04 3.22 3.18 2criA4 ARG 58 H 0.07 -0.03 -0.02 -0.55 8.46 7.93 2criA4 ARG 58 HA 0.07 0.06 0.33 -0.75 4.34 4.04 2criA4 ARG 58 HB2 0.05 -0.05 0.11 -0.04 1.90 1.96 2criA4 ARG 58 HB3 0.25 -0.01 0.02 -0.04 1.80 2.02 2criA4 ARG 58 HG2 -0.19 -0.02 -0.06 -0.04 1.67 1.36 2criA4 ARG 58 HG3 0.08 0.08 -0.01 -0.04 1.67 1.78 2criA4 ARG 58 HD2 -0.21 0.03 -0.11 -0.04 3.22 2.89 2criA4 ARG 58 HD3 -0.00 -0.00 -0.06 -0.04 3.22 3.11 2criA4 TYR 59 H 0.27 0.08 -0.30 -0.55 8.29 7.79 2criA4 TYR 59 HA 0.09 0.21 0.86 -0.75 4.56 4.96 2criA4 TYR 59 HB2 0.07 0.11 0.16 -0.04 3.06 3.36 2criA4 TYR 59 HB3 0.15 -0.03 -0.11 -0.04 2.98 2.95 2criA4 TYR 59 HD2 0.08 -0.08 -0.21 -0.04 7.15 6.90 2criA4 TYR 59 HE2 -0.28 -0.00 -0.13 -0.04 6.85 6.40 2criA4 CYS 60 H 0.07 0.73 0.21 -0.55 8.50 8.97 2criA4 CYS 60 HA 0.09 0.20 0.96 -0.75 4.58 5.07 2criA4 CYS 60 HB2 0.05 0.02 0.12 -0.04 2.97 3.11 2criA4 CYS 60 HB3 0.05 -0.07 0.02 -0.04 2.97 2.94 2criA4 VAL 61 H 0.11 0.21 0.05 -0.55 8.24 8.06 2criA4 VAL 61 HA 0.13 0.15 0.77 -0.75 4.13 4.42 2criA4 VAL 61 HB 0.11 -0.01 0.05 -0.04 2.12 2.23 2criA4 VAL 61 HG13 0.17 0.02 -0.22 -0.04 0.97 0.90 2criA4 VAL 61 HG23 0.33 -0.00 -0.18 -0.04 0.95 1.06 2criA4 ARG 62 H 0.08 0.59 0.14 -0.55 8.46 8.71 2criA4 ARG 62 HA 0.05 -0.15 0.59 -0.75 4.34 4.07 2criA4 ARG 62 HB2 0.04 0.04 -0.26 -0.04 1.90 1.68 2criA4 ARG 62 HB3 0.04 0.04 0.12 -0.04 1.80 1.96 2criA4 ARG 62 HG2 0.03 -0.01 -0.04 -0.04 1.67 1.61 2criA4 ARG 62 HG3 0.03 -0.03 0.07 -0.04 1.67 1.70 2criA4 ARG 62 HD2 0.02 -0.04 -0.00 -0.04 3.22 3.16 2criA4 ARG 62 HD3 0.03 0.02 -0.02 -0.04 3.22 3.20 2criA4 PRO 63 HA 0.03 0.08 0.41 -0.51 4.44 4.45 2criA4 PRO 63 HB2 0.02 0.05 0.02 -0.04 2.28 2.33 2criA4 PRO 63 HB3 0.04 0.04 0.15 -0.04 2.02 2.20 2criA4 PRO 63 HG2 0.18 0.01 -0.08 -0.04 2.03 2.10 2criA4 PRO 63 HG3 0.10 0.04 0.04 -0.04 2.03 2.18 2criA4 PRO 63 HD2 0.11 0.05 0.33 -0.04 3.68 4.13 2criA4 PRO 63 HD3 0.07 0.11 0.24 -0.04 3.65 4.03 2criA4 ASN 64 H -0.01 0.13 0.19 -0.55 8.53 8.30 2criA4 ASN 64 HA 0.01 0.15 0.56 -0.75 4.76 4.74 2criA4 ASN 64 HB2 -0.04 0.06 0.23 -0.04 2.88 3.09 2criA4 ASN 64 HB3 -0.01 0.08 0.21 -0.04 2.79 3.03 2criA4 ASN 64 HD21 -0.02 0.02 0.10 -0.04 7.03 7.09 2criA4 ASN 64 HD22 -0.05 -0.04 0.02 -0.04 7.74 7.64 2criA4 SER 65 H -0.09 0.06 -0.20 -0.55 8.46 7.69 2criA4 SER 65 HA -0.54 0.19 0.50 -0.75 4.49 3.89 2criA4 SER 65 HB2 -0.19 0.01 0.05 -0.04 3.95 3.78 2criA4 SER 65 HB3 -0.30 0.14 0.16 -0.04 3.93 3.89 2criA4 GLY 66 H -0.85 0.59 0.30 -0.55 8.43 7.92 2criA4 GLY 66 HA2 -0.04 0.02 0.37 -0.51 4.01 3.85 2criA4 GLY 66 HA3 -0.03 0.08 0.39 -0.51 4.01 3.94 2criA4 ILE 67 H 0.14 0.18 0.15 -0.55 8.25 8.17 2criA4 ILE 67 HA 0.28 0.30 1.01 -0.75 4.18 5.02 2criA4 ILE 67 HB 0.09 -0.01 0.00 -0.04 1.89 1.93 2criA4 ILE 67 HG12 0.06 0.03 -0.22 -0.04 1.49 1.32 2criA4 ILE 67 HG13 0.07 -0.13 -0.28 -0.04 1.21 0.83 2criA4 ILE 67 HG23 0.08 0.01 -0.22 -0.04 0.93 0.76 2criA4 ILE 67 HD13 0.02 0.01 -0.11 -0.04 0.88 0.77 2criA4 ILE 68 H 0.21 0.49 0.18 -0.55 8.25 8.58 2criA4 ILE 68 HA 0.08 0.09 0.77 -0.75 4.18 4.37 2criA4 ILE 68 HB 0.00 -0.01 0.07 -0.04 1.89 1.91 2criA4 ILE 68 HG12 -0.17 -0.02 -0.14 -0.04 1.49 1.12 2criA4 ILE 68 HG13 -0.05 -0.07 -0.24 -0.04 1.21 0.81 2criA4 ILE 68 HG23 -0.04 0.05 -0.21 -0.04 0.93 0.68 2criA4 ILE 68 HD13 -0.45 0.01 -0.15 -0.04 0.88 0.25 2criA4 ASP 69 H 0.05 0.13 0.03 -0.55 8.40 8.06 2criA4 ASP 69 HA 0.04 0.02 0.23 -0.75 4.63 4.17 2criA4 ASP 69 HB2 0.02 -0.03 -0.15 -0.04 2.71 2.52 2criA4 ASP 69 HB3 0.02 0.08 -0.05 -0.04 2.70 2.71 2criA4 PRO 70 HA 0.03 0.07 0.23 -0.51 4.44 4.27 2criA4 PRO 70 HB2 0.03 0.09 -0.14 -0.04 2.28 2.21 2criA4 PRO 70 HB3 0.04 -0.14 -0.59 -0.04 2.02 1.29 2criA4 PRO 70 HG2 0.02 0.07 0.05 -0.04 2.03 2.12 2criA4 PRO 70 HG3 0.03 0.00 -0.08 -0.04 2.03 1.94 2criA4 PRO 70 HD2 0.03 0.07 0.09 -0.04 3.68 3.83 2criA4 PRO 70 HD3 0.04 0.04 0.03 -0.04 3.65 3.71 2criA4 GLY 71 H 0.01 0.24 0.27 -0.55 8.43 8.40 2criA4 GLY 71 HA2 0.00 0.12 0.39 -0.51 4.01 4.02 2criA4 GLY 71 HA3 0.01 0.08 0.75 -0.51 4.01 4.33 2criA4 SER 72 H -0.00 0.23 0.20 -0.55 8.46 8.33 2criA4 SER 72 HA -0.01 0.12 0.55 -0.75 4.49 4.40 2criA4 SER 72 HB2 0.00 0.03 -0.23 -0.04 3.95 3.72 2criA4 SER 72 HB3 -0.00 -0.09 0.09 -0.04 3.93 3.89 2criA4 ILE 73 H -0.01 0.20 0.14 -0.55 8.25 8.03 2criA4 ILE 73 HA -0.04 0.31 0.93 -0.75 4.18 4.63 2criA4 ILE 73 HB -0.02 -0.02 -0.02 -0.04 1.89 1.79 2criA4 ILE 73 HG12 -0.03 0.00 -0.14 -0.04 1.49 1.28 2criA4 ILE 73 HG13 -0.02 -0.08 -0.66 -0.04 1.21 0.40 2criA4 ILE 73 HG23 -0.04 -0.01 -0.21 -0.04 0.93 0.63 2criA4 ILE 73 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.72 2criA4 VAL 74 H -0.08 0.54 0.20 -0.55 8.24 8.35 2criA4 VAL 74 HA -0.01 0.16 0.94 -0.75 4.13 4.46 2criA4 VAL 74 HB -0.16 0.07 0.07 -0.04 2.12 2.06 2criA4 VAL 74 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.69 2criA4 VAL 74 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 2criA4 THR 75 H 0.00 0.19 0.07 -0.55 8.28 7.99 2criA4 THR 75 HA -0.03 0.25 0.84 -0.75 4.39 4.70 2criA4 THR 75 HB -0.00 -0.01 0.12 -0.04 4.32 4.38 2criA4 THR 75 HG23 -0.02 0.01 -0.18 -0.04 1.22 0.99 2criA4 VAL 76 H 0.00 0.54 0.09 -0.55 8.24 8.32 2criA4 VAL 76 HA 0.07 0.13 0.70 -0.75 4.13 4.27 2criA4 VAL 76 HB 0.08 -0.01 0.03 -0.04 2.12 2.19 2criA4 VAL 76 HG13 0.13 0.09 -0.40 -0.04 0.97 0.75 2criA4 VAL 76 HG23 0.18 0.01 -0.18 -0.04 0.95 0.92 2criA4 SER 77 H 0.05 0.55 0.35 -0.55 8.46 8.85 2criA4 SER 77 HA 0.01 0.06 0.67 -0.75 4.49 4.47 2criA4 SER 77 HB2 0.03 0.06 0.29 -0.04 3.95 4.30 2criA4 SER 77 HB3 0.02 -0.04 0.02 -0.04 3.93 3.89 2criA4 VAL 78 H -0.01 0.68 0.39 -0.55 8.24 8.75 2criA4 VAL 78 HA 0.09 0.13 0.91 -0.75 4.13 4.50 2criA4 VAL 78 HB -0.02 0.07 0.16 -0.04 2.12 2.29 2criA4 VAL 78 HG13 0.24 -0.01 -0.22 -0.04 0.97 0.94 2criA4 VAL 78 HG23 0.06 -0.02 -0.15 -0.04 0.95 0.81 2criA4 MET 79 H 0.06 0.71 0.31 -0.55 8.47 8.99 2criA4 MET 79 HA 0.03 0.10 0.75 -0.75 4.52 4.65 2criA4 MET 79 HB2 0.04 0.09 0.21 -0.04 2.15 2.44 2criA4 MET 79 HB3 0.03 -0.01 -0.04 -0.04 2.03 1.97 2criA4 MET 79 HG2 0.02 0.00 -0.04 -0.04 2.63 2.57 2criA4 MET 79 HG3 0.02 -0.04 -0.11 -0.04 2.56 2.40 2criA4 MET 79 HE3 0.03 0.01 -0.03 -0.04 2.10 2.07 2criA4 LEU 80 H 0.05 0.74 0.34 -0.55 8.37 8.95 2criA4 LEU 80 HA -0.18 0.19 1.04 -0.75 4.35 4.65 2criA4 LEU 80 HB2 0.05 -0.02 -0.11 -0.04 1.64 1.51 2criA4 LEU 80 HB3 0.18 -0.03 0.15 -0.04 1.64 1.90 2criA4 LEU 80 HG -0.03 -0.08 -0.11 -0.04 1.64 1.39 2criA4 LEU 80 HD13 0.13 -0.03 -0.21 -0.04 0.93 0.78 2criA4 LEU 80 HD23 -0.20 0.02 -0.07 -0.04 0.89 0.59 2criA4 GLN 81 H 0.01 0.58 0.23 -0.55 8.47 8.75 2criA4 GLN 81 HA 0.06 0.02 0.48 -0.75 4.36 4.16 2criA4 GLN 81 HB2 0.08 0.03 0.17 -0.04 2.15 2.39 2criA4 GLN 81 HB3 0.08 0.02 -0.06 -0.04 2.02 2.02 2criA4 GLN 81 HG2 0.05 0.06 -0.02 -0.04 2.40 2.45 2criA4 GLN 81 HG3 0.05 -0.05 0.01 -0.04 2.39 2.35 2criA4 GLN 81 HE21 0.03 -0.09 -0.26 -0.04 6.97 6.61 2criA4 GLN 81 HE22 0.04 0.36 -0.02 -0.04 7.69 8.03 2criA4 PRO 82 HA 0.00 0.15 0.41 -0.51 4.44 4.50 2criA4 PRO 82 HB2 0.02 0.04 -0.13 -0.04 2.28 2.17 2criA4 PRO 82 HB3 0.02 0.01 -0.57 -0.04 2.02 1.44 2criA4 PRO 82 HG2 0.04 -0.02 0.10 -0.04 2.03 2.12 2criA4 PRO 82 HG3 0.03 -0.08 0.02 -0.04 2.03 1.96 2criA4 PRO 82 HD2 0.05 0.04 0.19 -0.04 3.68 3.92 2criA4 PRO 82 HD3 0.05 0.08 0.15 -0.04 3.65 3.88 2criA4 PHE 83 H -0.27 0.23 0.22 -0.55 8.34 7.97 2criA4 PHE 83 HA -0.01 0.15 0.72 -0.75 4.62 4.72 2criA4 PHE 83 HB2 -0.01 -0.10 0.06 -0.04 3.15 3.06 2criA4 PHE 83 HB3 -0.02 0.08 -0.28 -0.04 3.06 2.81 2criA4 PHE 83 HD2 -0.09 0.21 -0.18 -0.04 7.28 7.18 2criA4 PHE 83 HE2 -0.30 0.01 -0.11 -0.04 7.38 6.94 2criA4 PHE 83 HZ -0.38 -0.03 -0.08 -0.04 7.32 6.79 2criA4 ASP 84 H 0.25 0.13 0.07 -0.55 8.40 8.30 2criA4 ASP 84 HA -0.03 0.05 0.50 -0.75 4.63 4.39 2criA4 ASP 84 HB2 0.12 -0.03 0.17 -0.04 2.71 2.93 2criA4 ASP 84 HB3 0.04 0.05 0.00 -0.04 2.70 2.76 2criA4 TYR 85 H -0.14 0.16 0.25 -0.55 8.29 8.01 2criA4 TYR 85 HA -0.47 0.04 0.39 -0.75 4.56 3.76 2criA4 TYR 85 HB2 -1.04 0.04 0.07 -0.04 3.06 2.09 2criA4 TYR 85 HB3 -0.07 -0.06 0.13 -0.04 2.98 2.94 2criA4 TYR 85 HD2 -0.15 -0.05 -0.05 -0.04 7.15 6.86 2criA4 TYR 85 HE2 0.13 -0.00 -0.02 -0.04 6.85 6.91 2criA4 ASP 86 H -0.24 0.15 0.12 -0.55 8.40 7.89 2criA4 ASP 86 HA -0.27 0.18 0.86 -0.75 4.63 4.64 2criA4 ASP 86 HB2 -0.04 0.07 0.08 -0.04 2.71 2.78 2criA4 ASP 86 HB3 -0.11 0.00 0.17 -0.04 2.70 2.73 2criA4 PRO 87 HA -0.29 0.16 0.43 -0.51 4.44 4.22 2criA4 PRO 87 HB2 -0.00 0.03 -0.04 -0.04 2.28 2.23 2criA4 PRO 87 HB3 0.06 0.02 0.07 -0.04 2.02 2.13 2criA4 PRO 87 HG2 -0.08 -0.04 0.10 -0.04 2.03 1.98 2criA4 PRO 87 HG3 -0.04 0.05 0.07 -0.04 2.03 2.07 2criA4 PRO 87 HD2 -0.20 0.05 0.31 -0.04 3.68 3.79 2criA4 PRO 87 HD3 -0.36 0.36 0.05 -0.04 3.65 3.66 2criA4 ASN 88 H -0.12 0.09 -0.08 -0.55 8.53 7.87 2criA4 ASN 88 HA -0.02 0.06 0.36 -0.75 4.76 4.41 2criA4 ASN 88 HB2 -0.03 -0.00 0.08 -0.04 2.88 2.89 2criA4 ASN 88 HB3 -0.05 -0.04 0.05 -0.04 2.79 2.71 2criA4 ASN 88 HD21 -0.03 -0.02 -0.26 -0.04 7.03 6.67 2criA4 ASN 88 HD22 -0.02 -0.02 -0.16 -0.04 7.74 7.50 2criA4 GLU 89 H -0.09 0.07 -0.58 -0.55 8.60 7.46 2criA4 GLU 89 HA 0.00 0.14 0.84 -0.75 4.29 4.51 2criA4 GLU 89 HB2 -0.02 -0.04 -0.09 -0.04 2.09 1.90 2criA4 GLU 89 HB3 -0.02 0.04 -0.07 -0.04 1.99 1.90 2criA4 GLU 89 HG2 0.03 -0.03 -0.46 -0.04 2.34 1.84 2criA4 GLU 89 HG3 0.01 -0.09 0.02 -0.04 2.34 2.24 2criA4 LYS 90 H 0.03 0.03 0.10 -0.55 8.42 8.03 2criA4 LYS 90 HA 0.13 0.28 0.96 -0.75 4.32 4.93 2criA4 LYS 90 HB2 0.06 0.04 -0.01 -0.04 1.87 1.92 2criA4 LYS 90 HB3 0.05 -0.06 0.09 -0.04 1.79 1.84 2criA4 LYS 90 HG2 0.10 -0.03 -0.02 -0.04 1.46 1.47 2criA4 LYS 90 HG3 0.10 0.06 0.01 -0.04 1.46 1.60 2criA4 LYS 90 HD2 0.06 -0.00 -0.03 -0.04 1.69 1.68 2criA4 LYS 90 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.67 2criA4 LYS 90 HE2 0.06 -0.01 -0.10 -0.04 2.99 2.89 2criA4 LYS 90 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.94 2criA4 SER 91 H 0.04 0.05 0.13 -0.55 8.46 8.14 2criA4 SER 91 HA 0.05 0.17 0.82 -0.75 4.49 4.78 2criA4 SER 91 HB2 0.03 -0.00 0.05 -0.04 3.95 3.99 2criA4 SER 91 HB3 0.02 -0.02 0.20 -0.04 3.93 4.09 2criA4 LYS 92 H 0.07 0.19 0.14 -0.55 8.42 8.27 2criA4 LYS 92 HA -0.03 0.19 0.88 -0.75 4.32 4.60 2criA4 LYS 92 HB2 0.01 0.00 -0.18 -0.04 1.87 1.66 2criA4 LYS 92 HB3 0.10 -0.01 0.03 -0.04 1.79 1.87 2criA4 LYS 92 HG2 -0.09 -0.01 -0.07 -0.04 1.46 1.26 2criA4 LYS 92 HG3 -0.27 0.01 -0.35 -0.04 1.46 0.81 2criA4 LYS 92 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.59 2criA4 LYS 92 HD3 -0.11 -0.02 -0.03 -0.04 1.68 1.49 2criA4 LYS 92 HE2 -0.10 0.03 0.14 -0.04 2.99 3.02 2criA4 LYS 92 HE3 -0.07 0.00 0.05 -0.04 2.99 2.93 2criA4 HIS 93 H 0.14 0.08 0.19 -0.55 8.41 8.28 2criA4 HIS 93 HA -0.09 0.10 0.60 -0.75 4.63 4.49 2criA4 HIS 93 HB2 -0.08 0.08 0.16 -0.04 3.26 3.39 2criA4 HIS 93 HB3 -0.25 0.01 0.03 -0.04 3.20 2.95 2criA4 HIS 93 HD2 0.21 0.00 -0.00 -0.04 6.97 7.14 2criA4 HIS 93 HE1 -0.15 -0.05 -0.03 -0.04 7.75 7.47 2criA4 LYS 94 H -0.01 0.13 0.25 -0.55 8.42 8.24 2criA4 LYS 94 HA 0.03 0.16 0.92 -0.75 4.32 4.68 2criA4 LYS 94 HB2 -0.02 0.09 -0.17 -0.04 1.87 1.73 2criA4 LYS 94 HB3 -0.04 -0.08 0.04 -0.04 1.79 1.67 2criA4 LYS 94 HG2 0.01 0.09 -0.02 -0.04 1.46 1.49 2criA4 LYS 94 HG3 0.01 0.02 0.01 -0.04 1.46 1.45 2criA4 LYS 94 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.57 2criA4 LYS 94 HD3 -0.04 -0.05 -0.11 -0.04 1.68 1.45 2criA4 LYS 94 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.84 2criA4 LYS 94 HE3 -0.00 0.07 -0.07 -0.04 2.99 2.95 2criA4 PHE 95 H 0.12 0.43 0.33 -0.55 8.34 8.67 2criA4 PHE 95 HA -0.05 0.07 1.09 -0.75 4.62 4.97 2criA4 PHE 95 HB2 -0.04 -0.14 -0.09 -0.04 3.15 2.85 2criA4 PHE 95 HB3 0.00 0.08 0.08 -0.04 3.06 3.18 2criA4 PHE 95 HD2 -0.03 -0.02 -0.15 -0.04 7.28 7.03 2criA4 PHE 95 HE2 0.12 0.00 -0.15 -0.04 7.38 7.30 2criA4 PHE 95 HZ 0.10 0.00 -0.15 -0.04 7.32 7.23 2criA4 MET 96 H -0.54 0.49 0.35 -0.55 8.47 8.22 2criA4 MET 96 HA -0.03 0.22 1.08 -0.75 4.52 5.04 2criA4 MET 96 HB2 -0.17 0.09 0.14 -0.04 2.15 2.17 2criA4 MET 96 HB3 -0.08 -0.02 -0.01 -0.04 2.03 1.88 2criA4 MET 96 HG2 -0.04 0.02 -0.10 -0.04 2.63 2.47 2criA4 MET 96 HG3 -0.07 -0.13 -0.56 -0.04 2.56 1.76 2criA4 MET 96 HE3 -0.10 -0.01 -0.17 -0.04 2.10 1.79 2criA4 VAL 97 H 0.04 0.42 0.27 -0.55 8.24 8.41 2criA4 VAL 97 HA -0.03 0.24 1.15 -0.75 4.13 4.74 2criA4 VAL 97 HB 0.12 -0.03 0.13 -0.04 2.12 2.30 2criA4 VAL 97 HG13 0.16 0.03 -0.12 -0.04 0.97 1.00 2criA4 VAL 97 HG23 0.35 0.01 -0.15 -0.04 0.95 1.12 2criA4 GLN 98 H -0.03 0.52 0.34 -0.55 8.47 8.76 2criA4 GLN 98 HA 0.06 0.28 1.07 -0.75 4.36 5.02 2criA4 GLN 98 HB2 -0.07 -0.04 0.02 -0.04 2.15 2.02 2criA4 GLN 98 HB3 -0.14 -0.10 0.07 -0.04 2.02 1.81 2criA4 GLN 98 HG2 0.25 -0.00 -0.02 -0.04 2.40 2.59 2criA4 GLN 98 HG3 0.07 0.12 -0.01 -0.04 2.39 2.53 2criA4 GLN 98 HE21 0.06 0.05 -0.13 -0.04 6.97 6.90 2criA4 GLN 98 HE22 0.07 -0.00 -0.09 -0.04 7.69 7.62 2criA4 THR 99 H 0.14 0.68 0.26 -0.55 8.28 8.81 2criA4 THR 99 HA 0.35 0.28 0.98 -0.75 4.39 5.24 2criA4 THR 99 HB 0.03 -0.02 -0.02 -0.04 4.32 4.26 2criA4 THR 99 HG23 0.13 -0.00 -0.36 -0.04 1.22 0.94 2criA4 ILE 100 H 0.07 0.73 0.29 -0.55 8.25 8.79 2criA4 ILE 100 HA -0.13 0.07 0.76 -0.75 4.18 4.13 2criA4 ILE 100 HB 0.01 0.05 0.01 -0.04 1.89 1.92 2criA4 ILE 100 HG12 -0.12 0.25 -0.25 -0.04 1.49 1.33 2criA4 ILE 100 HG13 -0.00 -0.03 0.14 -0.04 1.21 1.28 2criA4 ILE 100 HG23 -0.53 0.02 -0.10 -0.04 0.93 0.28 2criA4 ILE 100 HD13 -0.13 -0.02 -0.07 -0.04 0.88 0.62 2criA4 PHE 101 H -0.05 0.15 0.18 -0.55 8.34 8.07 2criA4 PHE 101 HA -0.03 0.07 0.56 -0.75 4.62 4.48 2criA4 PHE 101 HB2 -0.03 -0.02 0.13 -0.04 3.15 3.18 2criA4 PHE 101 HB3 -0.03 0.09 -0.01 -0.04 3.06 3.07 2criA4 PHE 101 HD2 -0.01 0.09 0.05 -0.04 7.28 7.37 2criA4 PHE 101 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 2criA4 PHE 101 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 2criA4 ALA 102 H 0.10 0.69 0.41 -0.55 8.40 9.06 2criA4 ALA 102 HA -0.09 0.14 0.78 -0.75 4.34 4.42 2criA4 ALA 102 HB3 -0.04 -0.07 -0.12 -0.04 1.41 1.14 2criA4 PRO 103 HA -0.02 0.13 0.39 -0.51 4.44 4.43 2criA4 PRO 103 HB2 -0.03 -0.15 -0.08 -0.04 2.28 1.98 2criA4 PRO 103 HB3 -0.03 0.08 0.05 -0.04 2.02 2.08 2criA4 PRO 103 HG2 -0.05 -0.08 -0.12 -0.04 2.03 1.75 2criA4 PRO 103 HG3 -0.06 0.07 -0.01 -0.04 2.03 1.99 2criA4 PRO 103 HD2 -0.09 0.04 0.16 -0.04 3.68 3.75 2criA4 PRO 103 HD3 -0.08 0.26 0.17 -0.04 3.65 3.95 2criA4 PRO 104 HA -0.00 0.13 0.44 -0.51 4.44 4.50 2criA4 PRO 104 HB2 -0.01 0.04 0.00 -0.04 2.28 2.27 2criA4 PRO 104 HB3 -0.01 0.05 0.12 -0.04 2.02 2.15 2criA4 PRO 104 HG2 -0.01 0.01 0.05 -0.04 2.03 2.03 2criA4 PRO 104 HG3 -0.02 0.07 0.07 -0.04 2.03 2.11 2criA4 PRO 104 HD2 -0.02 0.07 0.19 -0.04 3.68 3.88 2criA4 PRO 104 HD3 -0.02 0.20 0.18 -0.04 3.65 3.97 2criA4 ASN 105 H -0.02 0.09 -0.32 -0.55 8.53 7.74 2criA4 ASN 105 HA -0.01 0.27 0.79 -0.75 4.76 5.06 2criA4 ASN 105 HB2 -0.01 -0.02 0.07 -0.04 2.88 2.87 2criA4 ASN 105 HB3 -0.01 -0.01 0.14 -0.04 2.79 2.87 2criA4 ASN 105 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 2criA4 ASN 105 HD22 -0.01 0.02 -0.05 -0.04 7.74 7.66 2criA4 ILE 106 H -0.01 0.33 -0.49 -0.55 8.25 7.53 2criA4 ILE 106 HA -0.03 -0.01 0.46 -0.75 4.18 3.85 2criA4 ILE 106 HB -0.05 0.03 -0.02 -0.04 1.89 1.81 2criA4 ILE 106 HG12 -0.02 0.00 -0.33 -0.04 1.49 1.10 2criA4 ILE 106 HG13 -0.05 -0.06 -0.39 -0.04 1.21 0.67 2criA4 ILE 106 HG23 -0.01 0.08 -0.01 -0.04 0.93 0.95 2criA4 ILE 106 HD13 -0.10 -0.01 -0.11 -0.04 0.88 0.62 2criA4 SER 107 H -0.02 0.13 0.14 -0.55 8.46 8.17 2criA4 SER 107 HA -0.00 0.23 0.79 -0.75 4.49 4.75 2criA4 SER 107 HB2 -0.01 -0.11 0.17 -0.04 3.95 3.96 2criA4 SER 107 HB3 -0.00 0.00 0.00 -0.04 3.93 3.90 2criA4 ASP 108 H -0.01 0.12 0.11 -0.55 8.40 8.07 2criA4 ASP 108 HA 0.01 0.15 0.71 -0.75 4.63 4.75 2criA4 ASP 108 HB2 0.00 0.01 0.18 -0.04 2.71 2.87 2criA4 ASP 108 HB3 0.02 -0.11 0.05 -0.04 2.70 2.62 2criA4 MET 109 H 0.03 0.28 0.14 -0.55 8.47 8.37 2criA4 MET 109 HA -0.01 0.12 0.29 -0.75 4.52 4.17 2criA4 MET 109 HB2 0.05 0.10 0.07 -0.04 2.15 2.33 2criA4 MET 109 HB3 0.08 -0.08 0.12 -0.04 2.03 2.11 2criA4 MET 109 HG2 0.14 0.04 -0.10 -0.04 2.63 2.67 2criA4 MET 109 HG3 0.28 -0.00 -0.21 -0.04 2.56 2.58 2criA4 MET 109 HE3 0.23 0.01 -0.14 -0.04 2.10 2.16 2criA4 GLU 110 H 0.08 0.11 -0.03 -0.55 8.60 8.21 2criA4 GLU 110 HA 0.22 0.13 0.32 -0.75 4.29 4.21 2criA4 GLU 110 HB2 0.07 0.08 -0.04 -0.04 2.09 2.16 2criA4 GLU 110 HB3 0.07 0.06 0.08 -0.04 1.99 2.15 2criA4 GLU 110 HG2 0.04 0.09 0.02 -0.04 2.34 2.44 2criA4 GLU 110 HG3 0.05 -0.20 0.04 -0.04 2.34 2.18 2criA4 ALA 111 H 0.05 0.00 -0.34 -0.55 8.40 7.56 2criA4 ALA 111 HA 0.04 0.06 0.31 -0.75 4.34 4.00 2criA4 ALA 111 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2criA4 VAL 112 H -0.02 0.43 -0.29 -0.55 8.24 7.81 2criA4 VAL 112 HA -0.08 -0.02 0.34 -0.75 4.13 3.62 2criA4 VAL 112 HB -0.28 0.19 0.16 -0.04 2.12 2.15 2criA4 VAL 112 HG13 -0.42 -0.01 -0.11 -0.04 0.97 0.39 2criA4 VAL 112 HG23 -0.10 -0.03 0.00 -0.04 0.95 0.78 2criA4 TRP 113 H 0.01 0.39 -0.11 -0.55 7.97 7.71 2criA4 TRP 113 HA -0.01 0.02 0.33 -0.75 4.62 4.20 2criA4 TRP 113 HB2 -0.02 0.06 0.10 -0.04 3.23 3.34 2criA4 TRP 113 HB3 -0.02 0.01 -0.06 -0.04 3.23 3.12 2criA4 TRP 113 HD1 -0.04 -0.04 -0.18 -0.04 7.22 6.92 2criA4 TRP 113 HE1 -0.09 -0.05 -0.14 -0.04 10.20 9.89 2criA4 TRP 113 HE3 -0.01 0.05 -0.06 -0.04 7.59 7.52 2criA4 TRP 113 HZ2 -0.07 -0.07 -0.69 -0.04 7.44 6.58 2criA4 TRP 113 HZ3 -0.01 0.01 -0.21 -0.04 7.13 6.87 2criA4 TRP 113 HH2 0.01 0.12 -0.32 -0.04 7.19 6.96 2criA4 LYS 114 H 0.17 0.46 -0.26 -0.55 8.42 8.23 2criA4 LYS 114 HA 0.10 0.01 0.36 -0.75 4.32 4.04 2criA4 LYS 114 HB2 0.06 0.06 0.18 -0.04 1.87 2.14 2criA4 LYS 114 HB3 0.05 -0.04 -0.05 -0.04 1.79 1.71 2criA4 LYS 114 HG2 0.05 0.00 -0.01 -0.04 1.46 1.47 2criA4 LYS 114 HG3 0.08 0.02 -0.06 -0.04 1.46 1.46 2criA4 LYS 114 HD2 0.04 -0.10 -0.13 -0.04 1.69 1.45 2criA4 LYS 114 HD3 0.03 0.00 -0.05 -0.04 1.68 1.63 2criA4 LYS 114 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.89 2criA4 LYS 114 HE3 0.02 0.03 -0.04 -0.04 2.99 2.97 2criA4 GLU 115 H 0.04 0.63 0.01 -0.55 8.60 8.73 2criA4 GLU 115 HA 0.02 -0.03 0.38 -0.75 4.29 3.92 2criA4 GLU 115 HB2 -0.01 0.07 0.09 -0.04 2.09 2.20 2criA4 GLU 115 HB3 0.00 -0.09 0.02 -0.04 1.99 1.88 2criA4 GLU 115 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 2criA4 GLU 115 HG3 0.01 0.19 0.05 -0.04 2.34 2.55 2criA4 ALA 116 H 0.02 0.52 -0.25 -0.55 8.40 8.15 2criA4 ALA 116 HA 0.00 -0.16 0.34 -0.75 4.34 3.77 2criA4 ALA 116 HB3 0.05 0.04 0.04 -0.04 1.41 1.50 2criA4 LYS 117 H 0.03 -0.01 0.23 -0.55 8.42 8.11 2criA4 LYS 117 HA 0.04 0.28 0.68 -0.75 4.32 4.56 2criA4 LYS 117 HB2 0.03 -0.08 0.18 -0.04 1.87 1.95 2criA4 LYS 117 HB3 0.03 -0.11 0.15 -0.04 1.79 1.82 2criA4 LYS 117 HG2 0.02 0.24 0.10 -0.04 1.46 1.78 2criA4 LYS 117 HG3 0.02 -0.06 0.07 -0.04 1.46 1.45 2criA4 LYS 117 HD2 0.02 -0.08 0.07 -0.04 1.69 1.66 2criA4 LYS 117 HD3 0.02 0.09 0.10 -0.04 1.68 1.86 2criA4 LYS 117 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 2criA4 LYS 117 HE3 0.02 0.14 0.04 -0.04 2.99 3.14 2criA4 PRO 118 HA 0.05 0.16 0.44 -0.51 4.44 4.58 2criA4 PRO 118 HB2 0.02 0.03 0.06 -0.04 2.28 2.36 2criA4 PRO 118 HB3 0.03 0.06 0.13 -0.04 2.02 2.20 2criA4 PRO 118 HG2 0.02 0.00 0.04 -0.04 2.03 2.06 2criA4 PRO 118 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 2criA4 PRO 118 HD2 0.03 0.05 0.26 -0.04 3.68 3.98 2criA4 PRO 118 HD3 0.03 0.27 0.24 -0.04 3.65 4.15 2criA4 ASP 119 H 0.03 0.02 -0.47 -0.55 8.40 7.43 2criA4 ASP 119 HA 0.03 0.21 0.68 -0.75 4.63 4.80 2criA4 ASP 119 HB2 0.02 -0.04 0.04 -0.04 2.71 2.69 2criA4 ASP 119 HB3 0.02 0.03 0.04 -0.04 2.70 2.75 2criA4 GLU 120 H 0.04 0.19 -0.20 -0.55 8.60 8.08 2criA4 GLU 120 HA 0.05 0.21 0.86 -0.75 4.29 4.66 2criA4 GLU 120 HB2 0.03 -0.04 0.09 -0.04 2.09 2.14 2criA4 GLU 120 HB3 0.05 -0.01 0.12 -0.04 1.99 2.10 2criA4 GLU 120 HG2 0.03 -0.01 -0.25 -0.04 2.34 2.07 2criA4 GLU 120 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.29 2criA4 LEU 121 H 0.06 0.05 -0.13 -0.55 8.37 7.80 2criA4 LEU 121 HA 0.09 0.05 0.71 -0.75 4.35 4.45 2criA4 LEU 121 HB2 0.08 -0.06 0.12 -0.04 1.64 1.75 2criA4 LEU 121 HB3 0.13 0.02 -0.07 -0.04 1.64 1.67 2criA4 LEU 121 HG 0.11 -0.05 -0.18 -0.04 1.64 1.48 2criA4 LEU 121 HD13 0.16 0.00 -0.32 -0.04 0.93 0.73 2criA4 LEU 121 HD23 0.38 -0.01 -0.10 -0.04 0.89 1.12 2criA4 MET 122 H 0.07 0.33 0.37 -0.55 8.47 8.70 2criA4 MET 122 HA 0.05 0.14 0.75 -0.75 4.52 4.70 2criA4 MET 122 HB2 0.01 0.09 0.31 -0.04 2.15 2.52 2criA4 MET 122 HB3 0.03 0.21 0.32 -0.04 2.03 2.55 2criA4 MET 122 HG2 0.02 -0.08 0.09 -0.04 2.63 2.62 2criA4 MET 122 HG3 0.04 0.02 -0.00 -0.04 2.56 2.58 2criA4 MET 122 HE3 -0.19 -0.10 0.06 -0.04 2.10 1.82 2criA4 ASP 123 H 0.04 0.29 0.27 -0.55 8.40 8.45 2criA4 ASP 123 HA 0.05 0.28 0.92 -0.75 4.63 5.12 2criA4 ASP 123 HB2 0.02 -0.06 -0.02 -0.04 2.71 2.61 2criA4 ASP 123 HB3 0.03 0.06 -0.17 -0.04 2.70 2.58 2criA4 SER 124 H 0.04 0.41 0.27 -0.55 8.46 8.63 2criA4 SER 124 HA 0.04 0.11 0.95 -0.75 4.49 4.83 2criA4 SER 124 HB2 0.06 -0.01 -0.13 -0.04 3.95 3.83 2criA4 SER 124 HB3 0.08 -0.04 0.11 -0.04 3.93 4.04 2criA4 LYS 125 H 0.04 0.16 0.14 -0.55 8.42 8.21 2criA4 LYS 125 HA 0.04 0.16 0.78 -0.75 4.32 4.55 2criA4 LYS 125 HB2 0.02 -0.03 0.13 -0.04 1.87 1.95 2criA4 LYS 125 HB3 0.02 0.01 0.22 -0.04 1.79 2.00 2criA4 LYS 125 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 2criA4 LYS 125 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 2criA4 LYS 125 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 2criA4 LYS 125 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2criA4 LYS 125 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 2criA4 LYS 125 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2criA4 LEU 126 H 0.11 0.56 0.38 -0.55 8.37 8.86 2criA4 LEU 126 HA 0.05 0.28 1.00 -0.75 4.35 4.93 2criA4 LEU 126 HB2 0.08 0.08 -0.21 -0.04 1.64 1.55 2criA4 LEU 126 HB3 0.19 -0.06 -0.02 -0.04 1.64 1.71 2criA4 LEU 126 HG 0.01 0.10 -0.09 -0.04 1.64 1.62 2criA4 LEU 126 HD13 -0.03 0.03 -0.28 -0.04 0.93 0.61 2criA4 LEU 126 HD23 -0.05 -0.01 -0.48 -0.04 0.89 0.30 2criA4 ARG 127 H 0.03 0.30 0.22 -0.55 8.46 8.46 2criA4 ARG 127 HA 0.05 0.07 0.92 -0.75 4.34 4.62 2criA4 ARG 127 HB2 0.02 0.07 -0.04 -0.04 1.90 1.91 2criA4 ARG 127 HB3 0.03 0.02 0.02 -0.04 1.80 1.83 2criA4 ARG 127 HG2 0.02 0.07 0.11 -0.04 1.67 1.84 2criA4 ARG 127 HG3 0.02 -0.07 0.00 -0.04 1.67 1.59 2criA4 ARG 127 HD2 0.03 -0.01 -0.10 -0.04 3.22 3.10 2criA4 ARG 127 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 2criA4 CYS 128 H -0.01 0.15 0.01 -0.55 8.50 8.10 2criA4 CYS 128 HA -0.01 0.21 0.75 -0.75 4.58 4.78 2criA4 CYS 128 HB2 -0.37 -0.07 0.02 -0.04 2.97 2.51 2criA4 CYS 128 HB3 -0.18 0.12 -0.05 -0.04 2.97 2.82 2criA4 VAL 129 H 0.02 0.51 0.09 -0.55 8.24 8.30 2criA4 VAL 129 HA 0.01 0.14 0.74 -0.75 4.13 4.27 2criA4 VAL 129 HB 0.05 -0.07 -0.06 -0.04 2.12 2.00 2criA4 VAL 129 HG13 0.09 0.01 -0.20 -0.04 0.97 0.83 2criA4 VAL 129 HG23 0.03 0.02 -0.18 -0.04 0.95 0.79 2criA4 PHE 130 H 0.17 0.23 0.15 -0.55 8.34 8.33 2criA4 PHE 130 HA 0.17 0.15 0.92 -0.75 4.62 5.10 2criA4 PHE 130 HB2 -0.01 0.01 0.18 -0.04 3.15 3.29 2criA4 PHE 130 HB3 -0.60 -0.00 -0.00 -0.04 3.06 2.42 2criA4 PHE 130 HD2 0.10 0.04 -0.01 -0.04 7.28 7.38 2criA4 PHE 130 HE2 -0.18 -0.01 -0.09 -0.04 7.38 7.05 2criA4 PHE 130 HZ -0.12 0.01 -0.11 -0.04 7.32 7.06 2criA4 GLU 131 H 0.33 0.37 0.24 -0.55 8.60 9.00 2criA4 GLU 131 HA 0.11 0.16 0.92 -0.75 4.29 4.73 2criA4 GLU 131 HB2 0.10 -0.04 -0.05 -0.04 2.09 2.06 2criA4 GLU 131 HB3 0.03 0.09 -0.06 -0.04 1.99 2.01 2criA4 GLU 131 HG2 0.10 -0.01 -0.27 -0.04 2.34 2.13 2criA4 GLU 131 HG3 0.06 -0.02 -0.11 -0.04 2.34 2.23 2criA4 MET 132 H -0.04 0.14 0.17 -0.55 8.47 8.20 2criA4 MET 132 HA -0.44 0.06 0.84 -0.75 4.52 4.23 2criA4 MET 132 HB2 -0.09 0.01 0.12 -0.04 2.15 2.14 2criA4 MET 132 HB3 -0.17 0.07 0.05 -0.04 2.03 1.94 2criA4 MET 132 HG2 -0.65 -0.05 -0.01 -0.04 2.63 1.88 2criA4 MET 132 HG3 -0.14 0.03 -0.03 -0.04 2.56 2.38 2criA4 MET 132 HE3 -0.18 -0.02 0.05 -0.04 2.10 1.91 2criA4 PRO 133 HA -0.07 0.10 0.33 -0.51 4.44 4.29 2criA4 PRO 133 HB2 -0.07 -0.05 0.07 -0.04 2.28 2.19 2criA4 PRO 133 HB3 -0.09 0.18 -0.06 -0.04 2.02 2.01 2criA4 PRO 133 HG2 -0.12 0.04 -0.07 -0.04 2.03 1.83 2criA4 PRO 133 HG3 -0.15 0.09 -0.17 -0.04 2.03 1.76 2criA4 PRO 133 HD2 -0.27 0.07 0.19 -0.04 3.68 3.63 2criA4 PRO 133 HD3 -0.31 0.03 0.16 -0.04 3.65 3.49 2criA4 ASN 134 H -0.05 0.14 0.11 -0.55 8.53 8.18 2criA4 ASN 134 HA -0.03 0.02 0.30 -0.75 4.76 4.29 2criA4 ASN 134 HB2 -0.04 -0.04 -0.06 -0.04 2.88 2.70 2criA4 ASN 134 HB3 -0.04 0.18 -0.08 -0.04 2.79 2.81 2criA4 ASN 134 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.99 2criA4 ASN 134 HD22 -0.02 -0.01 0.00 -0.04 7.74 7.67 2criA4 GLU 135 H -0.03 0.03 -0.21 -0.55 8.60 7.84 2criA4 GLU 135 HA -0.01 0.17 0.86 -0.75 4.29 4.55 2criA4 GLU 135 HB2 -0.02 0.23 -0.09 -0.04 2.09 2.18 2criA4 GLU 135 HB3 -0.01 -0.06 -0.03 -0.04 1.99 1.85 2criA4 GLU 135 HG2 0.00 -0.03 -0.11 -0.04 2.34 2.16 2criA4 GLU 135 HG3 -0.00 0.02 -0.13 -0.04 2.34 2.18 2criA4 ASN 136 H -0.01 0.19 0.11 -0.55 8.53 8.28 2criA4 ASN 136 HA -0.01 0.12 0.75 -0.75 4.76 4.87 2criA4 ASN 136 HB2 -0.01 0.02 0.00 -0.04 2.88 2.85 2criA4 ASN 136 HB3 -0.00 0.00 0.16 -0.04 2.79 2.91 2criA4 ASN 136 HD21 -0.00 0.00 -0.01 -0.04 7.03 6.97 2criA4 ASN 136 HD22 -0.00 -0.01 -0.07 -0.04 7.74 7.61 2criA4 ASP 137 H -0.01 0.28 0.14 -0.55 8.40 8.26 2criA4 ASP 137 HA -0.00 0.11 0.76 -0.75 4.63 4.74 2criA4 ASP 137 HB2 -0.00 0.06 -0.12 -0.04 2.71 2.61 2criA4 ASP 137 HB3 0.00 0.05 -0.15 -0.04 2.70 2.57 2criA4 LYS 138 H -0.00 0.14 0.10 -0.55 8.42 8.10 2criA4 LYS 138 HA -0.00 0.04 0.59 -0.75 4.32 4.20 2criA4 LYS 138 HB2 -0.00 -0.03 0.17 -0.04 1.87 1.96 2criA4 LYS 138 HB3 -0.00 0.10 -0.01 -0.04 1.79 1.84 2criA4 LYS 138 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.34 2criA4 LYS 138 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.43 2criA4 LYS 138 HD2 -0.00 0.03 0.00 -0.04 1.69 1.68 2criA4 LYS 138 HD3 -0.00 0.02 0.04 -0.04 1.68 1.70 2criA4 LYS 138 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2criA4 LYS 138 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2criA4 LEU 139 H -0.00 0.11 0.22 -0.55 8.37 8.14 2criA4 LEU 139 HA -0.00 0.15 0.72 -0.75 4.35 4.46 2criA4 LEU 139 HB2 -0.01 -0.02 0.12 -0.04 1.64 1.69 2criA4 LEU 139 HB3 -0.01 0.08 0.11 -0.04 1.64 1.79 2criA4 LEU 139 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 2criA4 LEU 139 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 2criA4 LEU 139 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 2criA4 ASN 140 H -0.01 0.09 0.14 -0.55 8.53 8.21 2criA4 ASN 140 HA -0.00 0.15 0.69 -0.75 4.76 4.84 2criA4 ASN 140 HB2 -0.00 -0.02 0.03 -0.04 2.88 2.85 2criA4 ASN 140 HB3 -0.00 0.07 0.07 -0.04 2.79 2.88 2criA4 ASN 140 HD21 -0.00 -0.05 0.07 -0.04 7.03 7.01 2criA4 ASN 140 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.72 2criA4 ASP 141 H -0.00 0.15 0.16 -0.55 8.40 8.16 2criA4 ASP 141 HA -0.00 0.15 0.85 -0.75 4.63 4.88 2criA4 ASP 141 HB2 -0.00 0.02 0.03 -0.04 2.71 2.72 2criA4 ASP 141 HB3 -0.00 0.01 0.01 -0.04 2.70 2.68 2criA4 SER 142 H -0.00 0.17 0.16 -0.55 8.46 8.25 2criA4 SER 142 HA -0.00 0.20 0.94 -0.75 4.49 4.87 2criA4 SER 142 HB2 -0.01 -0.01 0.10 -0.04 3.95 4.00 2criA4 SER 142 HB3 -0.01 0.00 -0.01 -0.04 3.93 3.88 2criA4 GLY 143 H -0.00 0.22 0.10 -0.55 8.43 8.20 2criA4 GLY 143 HA2 -0.00 0.06 0.36 -0.51 4.01 3.92 2criA4 GLY 143 HA3 -0.00 0.11 0.57 -0.51 4.01 4.17 2criA4 PRO 144 HA -0.00 0.12 0.39 -0.51 4.44 4.44 2criA4 PRO 144 HB2 -0.00 0.02 0.04 -0.04 2.28 2.29 2criA4 PRO 144 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 2criA4 PRO 144 HG2 -0.00 0.02 -0.02 -0.04 2.03 1.99 2criA4 PRO 144 HG3 -0.00 0.05 0.05 -0.04 2.03 2.08 2criA4 PRO 144 HD2 -0.00 0.11 0.20 -0.04 3.68 3.95 2criA4 PRO 144 HD3 -0.00 0.13 0.15 -0.04 3.65 3.88 2criA4 SER 145 H -0.00 -0.07 -0.82 -0.55 8.46 7.02 2criA4 SER 145 HA -0.00 -0.07 0.27 -0.75 4.49 3.93 2criA4 SER 145 HB2 -0.00 -0.00 0.00 -0.04 3.95 3.91 2criA4 SER 145 HB3 -0.00 -0.04 -0.03 -0.04 3.93 3.81 2criA4 SER 146 H -0.00 0.01 0.14 -0.55 8.46 8.07 2criA4 SER 146 HA -0.00 0.10 0.46 -0.75 4.49 4.29 2criA4 SER 146 HB2 -0.00 0.00 0.07 -0.04 3.95 3.98 2criA4 SER 146 HB3 -0.00 -0.01 0.14 -0.04 3.93 4.03 2criA4 GLY 147 H -0.00 0.13 0.10 -0.55 8.43 8.12 2criA4 GLY 147 HA2 -0.00 0.03 0.20 -0.51 4.01 3.73 2criA4 GLY 147 HA3 -0.00 0.04 0.17 -0.51 4.01 3.71