============================================================================= 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 10.175 2.963 -9.276 -99.200 -91.000 PHE 25 1.000 -5.518 11.604 -5.733 -99.200 -91.000 PHE 29 1.000 -7.847 18.742 -4.244 -99.200 -91.000 PHE 49 1.000 -3.063 -4.817 -4.842 -99.200 -91.000 TYR 59 0.840 -4.604 10.819 -0.615 -99.200 -91.000 PHE 83 1.000 -6.628 18.220 1.567 -99.200 -91.000 TYR 85 0.840 -4.614 23.528 -3.023 -99.200 -91.000 HIS 93 0.900 0.520 14.666 -1.136 -99.200 -91.000 PHE 95 1.000 -1.138 5.994 -2.410 -99.200 -91.000 PHE 101 1.000 6.860 -12.213 -8.763 -99.200 -91.000 TRP 113 1.040 0.993 -8.538 2.322 -99.200 -91.000 TRP6 113 1.020 2.308 -7.394 0.732 -99.200 -91.000 PHE 130 1.000 -2.508 17.237 -2.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2criA13 GLY 1 HA2 0.01 -0.05 0.18 -0.51 4.01 3.64 2criA13 GLY 1 HA3 0.01 -0.04 0.21 -0.51 4.01 3.69 2criA13 SER 2 H 0.01 0.05 0.07 -0.55 8.46 8.05 2criA13 SER 2 HA 0.01 0.02 0.34 -0.75 4.49 4.10 2criA13 SER 2 HB2 0.02 0.01 0.06 -0.04 3.95 3.99 2criA13 SER 2 HB3 0.01 0.00 0.12 -0.04 3.93 4.02 2criA13 SER 3 H 0.01 0.13 0.18 -0.55 8.46 8.24 2criA13 SER 3 HA 0.01 0.15 0.97 -0.75 4.49 4.87 2criA13 SER 3 HB2 0.01 0.06 0.05 -0.04 3.95 4.03 2criA13 SER 3 HB3 0.01 0.07 0.00 -0.04 3.93 3.98 2criA13 GLY 4 H 0.02 0.11 0.08 -0.55 8.43 8.10 2criA13 GLY 4 HA2 0.02 0.15 0.66 -0.51 4.01 4.33 2criA13 GLY 4 HA3 0.02 0.01 0.35 -0.51 4.01 3.89 2criA13 SER 5 H 0.02 0.22 0.20 -0.55 8.46 8.36 2criA13 SER 5 HA 0.01 0.14 0.70 -0.75 4.49 4.59 2criA13 SER 5 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 2criA13 SER 5 HB3 0.01 0.09 -0.13 -0.04 3.93 3.86 2criA13 SER 6 H 0.01 0.22 0.19 -0.55 8.46 8.33 2criA13 SER 6 HA 0.02 0.20 0.75 -0.75 4.49 4.70 2criA13 SER 6 HB2 0.01 -0.02 -0.05 -0.04 3.95 3.85 2criA13 SER 6 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 2criA13 GLY 7 H 0.01 0.22 0.09 -0.55 8.43 8.21 2criA13 GLY 7 HA2 0.00 0.01 0.57 -0.51 4.01 4.09 2criA13 GLY 7 HA3 0.01 0.09 0.31 -0.51 4.01 3.91 2criA13 MET 8 H -0.00 0.09 0.12 -0.55 8.47 8.13 2criA13 MET 8 HA -0.01 0.04 0.41 -0.75 4.52 4.21 2criA13 MET 8 HB2 -0.02 -0.02 0.13 -0.04 2.15 2.21 2criA13 MET 8 HB3 -0.03 0.00 -0.02 -0.04 2.03 1.95 2criA13 MET 8 HG2 -0.06 0.07 0.00 -0.04 2.63 2.60 2criA13 MET 8 HG3 -0.03 -0.00 0.07 -0.04 2.56 2.56 2criA13 MET 8 HE3 -0.08 0.01 0.02 -0.04 2.10 2.01 2criA13 ALA 9 H -0.02 0.14 0.19 -0.55 8.40 8.16 2criA13 ALA 9 HA 0.01 0.14 0.91 -0.75 4.34 4.65 2criA13 ALA 9 HB3 0.12 0.01 0.09 -0.04 1.41 1.59 2criA13 LYS 10 H -0.01 0.17 0.12 -0.55 8.42 8.15 2criA13 LYS 10 HA -0.11 0.04 0.52 -0.75 4.32 4.02 2criA13 LYS 10 HB2 0.00 -0.01 0.18 -0.04 1.87 2.00 2criA13 LYS 10 HB3 -0.01 0.02 0.01 -0.04 1.79 1.78 2criA13 LYS 10 HG2 -0.04 0.01 -0.01 -0.04 1.46 1.38 2criA13 LYS 10 HG3 -0.02 0.02 0.03 -0.04 1.46 1.45 2criA13 LYS 10 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 2criA13 LYS 10 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 2criA13 LYS 10 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2criA13 LYS 10 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2criA13 HIS 11 H -0.21 0.28 0.33 -0.55 8.41 8.26 2criA13 HIS 11 HA 0.02 0.06 0.44 -0.75 4.63 4.39 2criA13 HIS 11 HB2 0.02 0.01 0.12 -0.04 3.26 3.38 2criA13 HIS 11 HB3 0.01 0.17 -0.15 -0.04 3.20 3.19 2criA13 HIS 11 HD2 0.01 -0.03 -0.08 -0.04 6.97 6.83 2criA13 HIS 11 HE1 0.00 -0.03 0.03 -0.04 7.75 7.70 2criA13 GLU 12 H 0.17 0.23 0.14 -0.55 8.60 8.60 2criA13 GLU 12 HA 0.18 0.10 0.74 -0.75 4.29 4.55 2criA13 GLU 12 HB2 0.06 0.06 -0.10 -0.04 2.09 2.06 2criA13 GLU 12 HB3 0.07 -0.02 0.12 -0.04 1.99 2.12 2criA13 GLU 12 HG2 0.07 0.00 -0.22 -0.04 2.34 2.15 2criA13 GLU 12 HG3 0.06 0.03 0.05 -0.04 2.34 2.44 2criA13 GLN 13 H 0.11 0.20 0.17 -0.55 8.47 8.40 2criA13 GLN 13 HA 0.03 0.19 0.97 -0.75 4.36 4.79 2criA13 GLN 13 HB2 -0.02 -0.15 0.05 -0.04 2.15 2.00 2criA13 GLN 13 HB3 -0.02 0.21 -0.08 -0.04 2.02 2.09 2criA13 GLN 13 HG2 -0.02 0.06 -0.31 -0.04 2.40 2.10 2criA13 GLN 13 HG3 -0.07 0.03 -0.00 -0.04 2.39 2.31 2criA13 GLN 13 HE21 0.04 0.03 -0.04 -0.04 6.97 6.96 2criA13 GLN 13 HE22 0.18 0.02 0.04 -0.04 7.69 7.88 2criA13 ILE 14 H -0.05 0.11 0.11 -0.55 8.25 7.88 2criA13 ILE 14 HA -0.00 0.16 0.66 -0.75 4.18 4.24 2criA13 ILE 14 HB -0.20 0.02 0.04 -0.04 1.89 1.70 2criA13 ILE 14 HG12 0.06 0.03 0.08 -0.04 1.49 1.61 2criA13 ILE 14 HG13 -0.48 -0.01 -0.01 -0.04 1.21 0.67 2criA13 ILE 14 HG23 -0.32 0.03 -0.15 -0.04 0.93 0.45 2criA13 ILE 14 HD13 -0.06 0.01 -0.11 -0.04 0.88 0.67 2criA13 LEU 15 H -0.07 -0.04 -0.02 -0.55 8.37 7.70 2criA13 LEU 15 HA -0.07 0.24 0.80 -0.75 4.35 4.57 2criA13 LEU 15 HB2 -0.08 -0.08 -0.04 -0.04 1.64 1.40 2criA13 LEU 15 HB3 -0.12 0.08 -0.18 -0.04 1.64 1.38 2criA13 LEU 15 HG -0.10 -0.13 -0.13 -0.04 1.64 1.24 2criA13 LEU 15 HD13 -0.12 -0.00 -0.16 -0.04 0.93 0.61 2criA13 LEU 15 HD23 -0.08 0.04 -0.14 -0.04 0.89 0.66 2criA13 VAL 16 H -0.05 0.64 0.19 -0.55 8.24 8.47 2criA13 VAL 16 HA -0.03 0.10 0.60 -0.75 4.13 4.05 2criA13 VAL 16 HB -0.04 -0.14 0.18 -0.04 2.12 2.08 2criA13 VAL 16 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.83 2criA13 VAL 16 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.86 2criA13 LEU 17 H -0.06 0.21 0.11 -0.55 8.37 8.09 2criA13 LEU 17 HA -0.10 0.07 0.36 -0.75 4.35 3.92 2criA13 LEU 17 HB2 -0.09 -0.01 0.08 -0.04 1.64 1.57 2criA13 LEU 17 HB3 -0.10 0.13 -0.26 -0.04 1.64 1.38 2criA13 LEU 17 HG -0.10 -0.01 -0.12 -0.04 1.64 1.37 2criA13 LEU 17 HD13 -0.11 0.00 -0.18 -0.04 0.93 0.60 2criA13 LEU 17 HD23 -0.09 -0.00 -0.24 -0.04 0.89 0.52 2criA13 ASP 18 H -0.10 0.45 0.13 -0.55 8.40 8.33 2criA13 ASP 18 HA -0.06 -0.04 0.76 -0.75 4.63 4.53 2criA13 ASP 18 HB2 -0.06 0.03 -0.20 -0.04 2.71 2.44 2criA13 ASP 18 HB3 -0.07 -0.04 0.13 -0.04 2.70 2.68 2criA13 PRO 19 HA -0.06 0.09 0.38 -0.51 4.44 4.35 2criA13 PRO 19 HB2 -0.05 -0.16 -0.03 -0.04 2.28 2.00 2criA13 PRO 19 HB3 -0.06 0.01 0.14 -0.04 2.02 2.07 2criA13 PRO 19 HG2 -0.10 -0.09 -0.52 -0.04 2.03 1.28 2criA13 PRO 19 HG3 -0.10 -0.02 0.26 -0.04 2.03 2.13 2criA13 PRO 19 HD2 -0.15 0.09 0.25 -0.04 3.68 3.84 2criA13 PRO 19 HD3 -0.12 0.10 0.25 -0.04 3.65 3.85 2criA13 PRO 20 HA -0.05 0.05 0.31 -0.51 4.44 4.24 2criA13 PRO 20 HB2 0.01 -0.04 0.02 -0.04 2.28 2.24 2criA13 PRO 20 HB3 -0.02 0.12 0.16 -0.04 2.02 2.25 2criA13 PRO 20 HG2 -0.01 -0.05 0.07 -0.04 2.03 2.00 2criA13 PRO 20 HG3 -0.01 0.01 0.08 -0.04 2.03 2.08 2criA13 PRO 20 HD2 -0.03 -0.00 0.24 -0.04 3.68 3.84 2criA13 PRO 20 HD3 -0.04 0.16 0.30 -0.04 3.65 4.04 2criA13 SER 21 H -0.02 -0.00 -0.30 -0.55 8.46 7.59 2criA13 SER 21 HA 0.02 0.17 0.70 -0.75 4.49 4.64 2criA13 SER 21 HB2 0.01 -0.00 0.06 -0.04 3.95 3.97 2criA13 SER 21 HB3 -0.01 -0.08 0.16 -0.04 3.93 3.97 2criA13 ASP 22 H -0.02 0.10 0.07 -0.55 8.40 8.00 2criA13 ASP 22 HA -0.02 0.17 0.78 -0.75 4.63 4.80 2criA13 ASP 22 HB2 0.01 0.29 0.05 -0.04 2.71 3.01 2criA13 ASP 22 HB3 0.01 -0.05 -0.19 -0.04 2.70 2.43 2criA13 LEU 23 H -0.03 0.32 0.02 -0.55 8.37 8.14 2criA13 LEU 23 HA -0.13 0.13 0.81 -0.75 4.35 4.40 2criA13 LEU 23 HB2 -0.18 0.07 -0.07 -0.04 1.64 1.42 2criA13 LEU 23 HB3 -0.05 -0.07 0.04 -0.04 1.64 1.52 2criA13 LEU 23 HG -0.79 -0.01 -0.37 -0.04 1.64 0.43 2criA13 LEU 23 HD13 -0.34 0.04 -0.06 -0.04 0.93 0.54 2criA13 LEU 23 HD23 -0.21 -0.01 -0.16 -0.04 0.89 0.47 2criA13 LYS 24 H -0.10 0.19 0.17 -0.55 8.42 8.12 2criA13 LYS 24 HA 0.09 0.14 0.66 -0.75 4.32 4.46 2criA13 LYS 24 HB2 -0.04 0.00 0.12 -0.04 1.87 1.91 2criA13 LYS 24 HB3 0.01 0.01 -0.11 -0.04 1.79 1.66 2criA13 LYS 24 HG2 0.07 0.01 -0.07 -0.04 1.46 1.42 2criA13 LYS 24 HG3 0.02 -0.00 -0.10 -0.04 1.46 1.33 2criA13 LYS 24 HD2 0.02 0.00 -0.06 -0.04 1.69 1.60 2criA13 LYS 24 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.60 2criA13 LYS 24 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2criA13 LYS 24 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2criA13 PHE 25 H 0.32 0.39 0.29 -0.55 8.34 8.79 2criA13 PHE 25 HA 0.04 0.17 0.91 -0.75 4.62 4.99 2criA13 PHE 25 HB2 0.29 -0.04 0.15 -0.04 3.15 3.51 2criA13 PHE 25 HB3 0.20 0.06 -0.11 -0.04 3.06 3.17 2criA13 PHE 25 HD2 0.06 0.05 -0.11 -0.04 7.28 7.24 2criA13 PHE 25 HE2 0.08 0.06 -0.16 -0.04 7.38 7.32 2criA13 PHE 25 HZ 0.29 -0.03 -0.18 -0.04 7.32 7.36 2criA13 LYS 26 H 0.03 0.20 0.09 -0.55 8.42 8.18 2criA13 LYS 26 HA -0.05 -0.02 0.53 -0.75 4.32 4.02 2criA13 LYS 26 HB2 -0.04 -0.03 0.08 -0.04 1.87 1.83 2criA13 LYS 26 HB3 -0.05 0.07 0.18 -0.04 1.79 1.95 2criA13 LYS 26 HG2 -0.06 -0.08 -0.08 -0.04 1.46 1.20 2criA13 LYS 26 HG3 -0.05 -0.04 -0.02 -0.04 1.46 1.31 2criA13 LYS 26 HD2 -0.07 0.05 -0.05 -0.04 1.69 1.58 2criA13 LYS 26 HD3 -0.10 0.07 -0.20 -0.04 1.68 1.41 2criA13 LYS 26 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.87 2criA13 LYS 26 HE3 -0.05 -0.08 -0.05 -0.04 2.99 2.77 2criA13 GLY 27 H -0.26 0.09 0.01 -0.55 8.43 7.72 2criA13 GLY 27 HA2 -0.60 0.25 0.23 -0.51 4.01 3.39 2criA13 GLY 27 HA3 -0.64 -0.13 0.43 -0.51 4.01 3.16 2criA13 PRO 28 HA -0.39 0.07 0.41 -0.51 4.44 4.02 2criA13 PRO 28 HB2 -0.12 -0.22 0.14 -0.04 2.28 2.04 2criA13 PRO 28 HB3 -0.13 0.08 0.17 -0.04 2.02 2.09 2criA13 PRO 28 HG2 -0.09 -0.00 0.02 -0.04 2.03 1.92 2criA13 PRO 28 HG3 -0.08 0.05 0.10 -0.04 2.03 2.06 2criA13 PRO 28 HD2 -0.10 0.17 0.31 -0.04 3.68 4.02 2criA13 PRO 28 HD3 -0.11 0.08 0.23 -0.04 3.65 3.81 2criA13 PHE 29 H -0.18 0.13 0.18 -0.55 8.34 7.91 2criA13 PHE 29 HA -0.17 0.38 0.83 -0.75 4.62 4.90 2criA13 PHE 29 HB2 -0.26 -0.04 0.13 -0.04 3.15 2.94 2criA13 PHE 29 HB3 -0.54 0.01 0.22 -0.04 3.06 2.70 2criA13 PHE 29 HD2 -0.28 0.04 -0.03 -0.04 7.28 6.97 2criA13 PHE 29 HE2 -0.06 -0.01 -0.20 -0.04 7.38 7.07 2criA13 PHE 29 HZ 0.25 -0.21 0.05 -0.04 7.32 7.37 2criA13 THR 30 H -0.05 -0.02 -0.10 -0.55 8.28 7.56 2criA13 THR 30 HA -0.01 0.09 0.44 -0.75 4.39 4.15 2criA13 THR 30 HB -0.02 -0.04 0.10 -0.04 4.32 4.32 2criA13 THR 30 HG23 -0.04 -0.00 -0.09 -0.04 1.22 1.05 2criA13 ASP 31 H -0.03 0.10 -0.44 -0.55 8.40 7.48 2criA13 ASP 31 HA -0.01 0.18 0.79 -0.75 4.63 4.84 2criA13 ASP 31 HB2 -0.02 -0.07 -0.18 -0.04 2.71 2.40 2criA13 ASP 31 HB3 -0.02 0.13 -0.09 -0.04 2.70 2.68 2criA13 VAL 32 H 0.00 0.04 0.11 -0.55 8.24 7.85 2criA13 VAL 32 HA 0.01 0.15 0.48 -0.75 4.13 4.01 2criA13 VAL 32 HB 0.01 -0.06 0.11 -0.04 2.12 2.14 2criA13 VAL 32 HG13 0.02 0.03 -0.10 -0.04 0.97 0.88 2criA13 VAL 32 HG23 0.01 -0.00 0.06 -0.04 0.95 0.98 2criA13 VAL 33 H 0.02 0.52 0.34 -0.55 8.24 8.57 2criA13 VAL 33 HA 0.02 0.20 0.84 -0.75 4.13 4.44 2criA13 VAL 33 HB 0.11 -0.12 0.14 -0.04 2.12 2.20 2criA13 VAL 33 HG13 0.17 -0.01 -0.07 -0.04 0.97 1.02 2criA13 VAL 33 HG23 0.07 0.05 -0.04 -0.04 0.95 0.99 2criA13 THR 34 H 0.05 0.28 0.14 -0.55 8.28 8.20 2criA13 THR 34 HA 0.06 0.13 0.84 -0.75 4.39 4.67 2criA13 THR 34 HB 0.01 -0.01 0.11 -0.04 4.32 4.39 2criA13 THR 34 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.04 2criA13 THR 35 H 0.09 0.56 0.02 -0.55 8.28 8.40 2criA13 THR 35 HA -0.10 0.11 1.02 -0.75 4.39 4.67 2criA13 THR 35 HB -0.01 0.21 0.12 -0.04 4.32 4.60 2criA13 THR 35 HG23 -0.61 -0.02 -0.22 -0.04 1.22 0.33 2criA13 ASN 36 H -0.09 0.16 0.15 -0.55 8.53 8.20 2criA13 ASN 36 HA -0.04 0.30 0.85 -0.75 4.76 5.11 2criA13 ASN 36 HB2 -0.04 -0.02 -0.12 -0.04 2.88 2.66 2criA13 ASN 36 HB3 -0.03 -0.00 -0.06 -0.04 2.79 2.66 2criA13 ASN 36 HD21 -0.03 0.00 -0.04 -0.04 7.03 6.92 2criA13 ASN 36 HD22 -0.04 0.00 0.01 -0.04 7.74 7.67 2criA13 LEU 37 H -0.05 0.46 0.27 -0.55 8.37 8.50 2criA13 LEU 37 HA -0.12 0.28 1.07 -0.75 4.35 4.83 2criA13 LEU 37 HB2 -0.13 -0.00 -0.05 -0.04 1.64 1.42 2criA13 LEU 37 HB3 -0.11 -0.11 0.09 -0.04 1.64 1.47 2criA13 LEU 37 HG -0.18 0.05 -0.05 -0.04 1.64 1.41 2criA13 LEU 37 HD13 -0.28 -0.03 -0.17 -0.04 0.93 0.40 2criA13 LEU 37 HD23 -0.13 -0.02 -0.23 -0.04 0.89 0.46 2criA13 LYS 38 H -0.09 0.34 0.20 -0.55 8.42 8.31 2criA13 LYS 38 HA -0.07 0.25 0.68 -0.75 4.32 4.43 2criA13 LYS 38 HB2 -0.07 0.02 0.09 -0.04 1.87 1.87 2criA13 LYS 38 HB3 -0.06 -0.04 -0.10 -0.04 1.79 1.55 2criA13 LYS 38 HG2 -0.04 -0.02 -0.17 -0.04 1.46 1.19 2criA13 LYS 38 HG3 -0.05 -0.03 -0.17 -0.04 1.46 1.16 2criA13 LYS 38 HD2 -0.05 0.03 -0.07 -0.04 1.69 1.56 2criA13 LYS 38 HD3 -0.04 -0.01 -0.08 -0.04 1.68 1.51 2criA13 LYS 38 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.81 2criA13 LYS 38 HE3 -0.03 -0.00 -0.09 -0.04 2.99 2.82 2criA13 LEU 39 H -0.10 0.31 0.21 -0.55 8.37 8.25 2criA13 LEU 39 HA -0.11 0.31 0.84 -0.75 4.35 4.63 2criA13 LEU 39 HB2 -0.25 -0.05 0.10 -0.04 1.64 1.41 2criA13 LEU 39 HB3 -0.23 -0.01 -0.13 -0.04 1.64 1.23 2criA13 LEU 39 HG -0.17 0.07 -0.64 -0.04 1.64 0.85 2criA13 LEU 39 HD13 -0.45 -0.02 -0.20 -0.04 0.93 0.22 2criA13 LEU 39 HD23 -0.15 -0.00 -0.23 -0.04 0.89 0.47 2criA13 GLN 40 H -0.07 0.48 0.14 -0.55 8.47 8.47 2criA13 GLN 40 HA -0.05 0.21 0.68 -0.75 4.36 4.45 2criA13 GLN 40 HB2 -0.04 0.01 0.03 -0.04 2.15 2.11 2criA13 GLN 40 HB3 -0.03 -0.03 0.01 -0.04 2.02 1.93 2criA13 GLN 40 HG2 -0.02 -0.03 -0.10 -0.04 2.40 2.21 2criA13 GLN 40 HG3 -0.02 -0.01 -0.12 -0.04 2.39 2.19 2criA13 GLN 40 HE21 -0.02 -0.01 -0.10 -0.04 6.97 6.81 2criA13 GLN 40 HE22 -0.01 0.00 -0.07 -0.04 7.69 7.58 2criA13 ASN 41 H -0.03 0.25 0.14 -0.55 8.53 8.35 2criA13 ASN 41 HA -0.04 0.18 0.99 -0.75 4.76 5.14 2criA13 ASN 41 HB2 -0.04 0.05 -0.09 -0.04 2.88 2.76 2criA13 ASN 41 HB3 -0.01 -0.10 0.29 -0.04 2.79 2.93 2criA13 ASN 41 HD21 0.01 0.18 -0.31 -0.04 7.03 6.87 2criA13 ASN 41 HD22 0.01 0.18 -0.11 -0.04 7.74 7.78 2criA13 PRO 42 HA 0.01 0.07 0.47 -0.51 4.44 4.47 2criA13 PRO 42 HB2 0.03 0.01 -0.01 -0.04 2.28 2.27 2criA13 PRO 42 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 2criA13 PRO 42 HG2 0.03 -0.02 0.15 -0.04 2.03 2.15 2criA13 PRO 42 HG3 0.01 0.06 0.09 -0.04 2.03 2.16 2criA13 PRO 42 HD2 -0.02 0.22 0.32 -0.04 3.68 4.16 2criA13 PRO 42 HD3 -0.01 0.06 0.03 -0.04 3.65 3.69 2criA13 SER 43 H 0.04 0.10 -0.07 -0.55 8.46 7.98 2criA13 SER 43 HA 0.09 0.06 0.39 -0.75 4.49 4.28 2criA13 SER 43 HB2 0.29 -0.07 0.12 -0.04 3.95 4.25 2criA13 SER 43 HB3 0.21 0.03 0.10 -0.04 3.93 4.24 2criA13 ASP 44 H 0.08 0.11 0.13 -0.55 8.40 8.17 2criA13 ASP 44 HA 0.04 0.24 0.75 -0.75 4.63 4.90 2criA13 ASP 44 HB2 0.03 -0.04 0.12 -0.04 2.71 2.77 2criA13 ASP 44 HB3 0.02 -0.00 0.21 -0.04 2.70 2.89 2criA13 ARG 45 H 0.12 0.12 -0.34 -0.55 8.46 7.81 2criA13 ARG 45 HA 0.06 0.16 0.82 -0.75 4.34 4.63 2criA13 ARG 45 HB2 0.11 0.08 0.05 -0.04 1.90 2.10 2criA13 ARG 45 HB3 0.06 0.03 -0.08 -0.04 1.80 1.77 2criA13 ARG 45 HG2 0.26 -0.20 0.01 -0.04 1.67 1.70 2criA13 ARG 45 HG3 0.50 0.11 -0.09 -0.04 1.67 2.15 2criA13 ARG 45 HD2 -0.04 -0.00 -0.05 -0.04 3.22 3.08 2criA13 ARG 45 HD3 -0.26 -0.03 -0.01 -0.04 3.22 2.87 2criA13 LYS 46 H 0.06 0.10 0.10 -0.55 8.42 8.12 2criA13 LYS 46 HA 0.05 0.22 0.27 -0.75 4.32 4.11 2criA13 LYS 46 HB2 0.04 0.01 0.06 -0.04 1.87 1.94 2criA13 LYS 46 HB3 0.04 -0.04 -0.12 -0.04 1.79 1.62 2criA13 LYS 46 HG2 0.04 -0.00 -0.19 -0.04 1.46 1.27 2criA13 LYS 46 HG3 0.04 0.01 -0.01 -0.04 1.46 1.46 2criA13 LYS 46 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.56 2criA13 LYS 46 HD3 0.03 0.00 -0.07 -0.04 1.68 1.60 2criA13 LYS 46 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 2criA13 LYS 46 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 2criA13 VAL 47 H 0.05 0.23 0.13 -0.55 8.24 8.11 2criA13 VAL 47 HA -0.05 0.03 0.90 -0.75 4.13 4.25 2criA13 VAL 47 HB -0.04 -0.02 0.02 -0.04 2.12 2.04 2criA13 VAL 47 HG13 -0.23 -0.01 -0.28 -0.04 0.97 0.40 2criA13 VAL 47 HG23 -0.21 0.08 -0.29 -0.04 0.95 0.49 2criA13 CYS 48 H -0.10 0.53 0.23 -0.55 8.50 8.61 2criA13 CYS 48 HA 0.12 0.12 0.77 -0.75 4.58 4.84 2criA13 CYS 48 HB2 -0.68 0.05 0.04 -0.04 2.97 2.34 2criA13 CYS 48 HB3 -0.11 -0.01 -0.01 -0.04 2.97 2.79 2criA13 PHE 49 H 0.13 0.50 0.39 -0.55 8.34 8.81 2criA13 PHE 49 HA 0.52 0.28 1.01 -0.75 4.62 5.68 2criA13 PHE 49 HB2 0.11 0.08 0.03 -0.04 3.15 3.33 2criA13 PHE 49 HB3 0.11 -0.06 -0.16 -0.04 3.06 2.91 2criA13 PHE 49 HD2 0.07 0.01 -0.18 -0.04 7.28 7.13 2criA13 PHE 49 HE2 0.05 -0.02 -0.47 -0.04 7.38 6.90 2criA13 PHE 49 HZ 0.04 0.01 -0.32 -0.04 7.32 7.01 2criA13 LYS 50 H 0.12 0.65 0.25 -0.55 8.42 8.89 2criA13 LYS 50 HA -0.25 0.13 0.99 -0.75 4.32 4.44 2criA13 LYS 50 HB2 -0.96 -0.04 0.06 -0.04 1.87 0.89 2criA13 LYS 50 HB3 -0.48 0.08 -0.02 -0.04 1.79 1.33 2criA13 LYS 50 HG2 -0.53 0.04 0.09 -0.04 1.46 1.03 2criA13 LYS 50 HG3 -1.32 -0.07 -0.33 -0.04 1.46 -0.30 2criA13 LYS 50 HD2 -2.19 -0.02 -0.11 -0.04 1.69 -0.67 2criA13 LYS 50 HD3 -0.75 0.05 -0.06 -0.04 1.68 0.89 2criA13 LYS 50 HE2 -0.39 0.03 -0.04 -0.04 2.99 2.55 2criA13 LYS 50 HE3 -0.69 -0.10 -0.11 -0.04 2.99 2.06 2criA13 VAL 51 H 0.03 0.36 0.10 -0.55 8.24 8.18 2criA13 VAL 51 HA 0.19 0.03 0.65 -0.75 4.13 4.25 2criA13 VAL 51 HB 0.17 0.02 0.06 -0.04 2.12 2.34 2criA13 VAL 51 HG13 0.45 -0.01 -0.13 -0.04 0.97 1.24 2criA13 VAL 51 HG23 0.32 -0.01 -0.18 -0.04 0.95 1.03 2criA13 LYS 52 H 0.02 0.29 0.23 -0.55 8.42 8.40 2criA13 LYS 52 HA -0.16 0.07 0.61 -0.75 4.32 4.08 2criA13 LYS 52 HB2 -0.13 0.04 -0.03 -0.04 1.87 1.70 2criA13 LYS 52 HB3 -0.16 -0.04 -0.05 -0.04 1.79 1.51 2criA13 LYS 52 HG2 -0.11 0.07 0.19 -0.04 1.46 1.56 2criA13 LYS 52 HG3 -0.15 -0.00 -0.42 -0.04 1.46 0.85 2criA13 LYS 52 HD2 -0.16 -0.03 -0.08 -0.04 1.69 1.38 2criA13 LYS 52 HD3 -0.12 -0.03 -0.04 -0.04 1.68 1.45 2criA13 LYS 52 HE2 -0.14 -0.01 -0.02 -0.04 2.99 2.78 2criA13 LYS 52 HE3 -0.11 -0.04 -0.02 -0.04 2.99 2.78 2criA13 THR 53 H -0.33 0.27 0.10 -0.55 8.28 7.78 2criA13 THR 53 HA -0.54 0.10 0.98 -0.75 4.39 4.17 2criA13 THR 53 HB -2.21 0.02 -0.04 -0.04 4.32 2.05 2criA13 THR 53 HG23 -0.40 -0.02 -0.06 -0.04 1.22 0.70 2criA13 THR 54 H -0.25 0.27 0.19 -0.55 8.28 7.93 2criA13 THR 54 HA -0.12 0.05 0.34 -0.75 4.39 3.91 2criA13 THR 54 HB -0.08 0.04 0.13 -0.04 4.32 4.38 2criA13 THR 54 HG23 -0.10 0.01 0.08 -0.04 1.22 1.17 2criA13 ALA 55 H -0.26 -0.04 -0.90 -0.55 8.40 6.66 2criA13 ALA 55 HA -0.06 0.18 0.95 -0.75 4.34 4.65 2criA13 ALA 55 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.37 2criA13 PRO 56 HA -0.03 0.10 0.52 -0.51 4.44 4.52 2criA13 PRO 56 HB2 -0.02 0.02 0.02 -0.04 2.28 2.26 2criA13 PRO 56 HB3 -0.05 0.04 0.12 -0.04 2.02 2.09 2criA13 PRO 56 HG2 -0.02 -0.07 0.15 -0.04 2.03 2.05 2criA13 PRO 56 HG3 -0.04 0.06 0.10 -0.04 2.03 2.11 2criA13 PRO 56 HD2 -0.04 0.03 0.38 -0.04 3.68 4.00 2criA13 PRO 56 HD3 -0.08 0.33 -0.07 -0.04 3.65 3.79 2criA13 ARG 57 H 0.01 0.04 -0.01 -0.55 8.46 7.94 2criA13 ARG 57 HA 0.04 0.24 0.74 -0.75 4.34 4.60 2criA13 ARG 57 HB2 0.01 -0.01 0.06 -0.04 1.90 1.91 2criA13 ARG 57 HB3 0.02 -0.04 0.06 -0.04 1.80 1.80 2criA13 ARG 57 HG2 0.03 0.01 -0.12 -0.04 1.67 1.55 2criA13 ARG 57 HG3 0.03 0.04 0.04 -0.04 1.67 1.74 2criA13 ARG 57 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 2criA13 ARG 57 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2criA13 ARG 58 H 0.06 -0.04 -0.05 -0.55 8.46 7.88 2criA13 ARG 58 HA 0.12 0.07 0.33 -0.75 4.34 4.11 2criA13 ARG 58 HB2 0.04 -0.06 0.10 -0.04 1.90 1.95 2criA13 ARG 58 HB3 0.28 0.02 -0.03 -0.04 1.80 2.04 2criA13 ARG 58 HG2 0.28 0.07 0.03 -0.04 1.67 2.01 2criA13 ARG 58 HG3 -0.02 -0.01 -0.01 -0.04 1.67 1.59 2criA13 ARG 58 HD2 0.25 -0.02 -0.08 -0.04 3.22 3.33 2criA13 ARG 58 HD3 -0.22 0.02 -0.07 -0.04 3.22 2.91 2criA13 TYR 59 H 0.25 0.15 -0.61 -0.55 8.29 7.54 2criA13 TYR 59 HA 0.10 0.21 1.00 -0.75 4.56 5.11 2criA13 TYR 59 HB2 0.04 0.26 0.10 -0.04 3.06 3.42 2criA13 TYR 59 HB3 0.17 -0.05 -0.10 -0.04 2.98 2.95 2criA13 TYR 59 HD2 0.26 -0.12 -0.39 -0.04 7.15 6.86 2criA13 TYR 59 HE2 0.15 -0.01 -0.15 -0.04 6.85 6.79 2criA13 CYS 60 H 0.09 0.71 0.13 -0.55 8.50 8.89 2criA13 CYS 60 HA 0.10 0.22 0.97 -0.75 4.58 5.12 2criA13 CYS 60 HB2 0.06 0.05 -0.11 -0.04 2.97 2.94 2criA13 CYS 60 HB3 0.06 -0.08 0.15 -0.04 2.97 3.06 2criA13 VAL 61 H 0.14 0.22 0.02 -0.55 8.24 8.07 2criA13 VAL 61 HA 0.15 0.30 0.82 -0.75 4.13 4.65 2criA13 VAL 61 HB 0.18 0.07 -0.17 -0.04 2.12 2.15 2criA13 VAL 61 HG13 0.39 -0.02 -0.18 -0.04 0.97 1.11 2criA13 VAL 61 HG23 0.14 0.00 0.01 -0.04 0.95 1.06 2criA13 ARG 62 H 0.09 0.56 0.15 -0.55 8.46 8.71 2criA13 ARG 62 HA 0.06 -0.16 0.52 -0.75 4.34 4.01 2criA13 ARG 62 HB2 0.05 0.08 -0.26 -0.04 1.90 1.73 2criA13 ARG 62 HB3 0.05 0.02 0.09 -0.04 1.80 1.93 2criA13 ARG 62 HG2 0.04 0.02 -0.11 -0.04 1.67 1.57 2criA13 ARG 62 HG3 0.04 -0.05 0.08 -0.04 1.67 1.70 2criA13 ARG 62 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 2criA13 ARG 62 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 2criA13 PRO 63 HA 0.05 0.08 0.42 -0.51 4.44 4.48 2criA13 PRO 63 HB2 0.04 0.08 0.06 -0.04 2.28 2.41 2criA13 PRO 63 HB3 0.04 0.04 0.16 -0.04 2.02 2.22 2criA13 PRO 63 HG2 0.17 0.00 -0.04 -0.04 2.03 2.12 2criA13 PRO 63 HG3 0.10 0.05 0.07 -0.04 2.03 2.21 2criA13 PRO 63 HD2 0.10 0.08 0.37 -0.04 3.68 4.19 2criA13 PRO 63 HD3 0.07 0.11 0.26 -0.04 3.65 4.04 2criA13 ASN 64 H 0.02 0.15 0.18 -0.55 8.53 8.33 2criA13 ASN 64 HA 0.07 0.15 0.58 -0.75 4.76 4.81 2criA13 ASN 64 HB2 -0.01 0.06 0.22 -0.04 2.88 3.11 2criA13 ASN 64 HB3 0.03 0.22 0.16 -0.04 2.79 3.16 2criA13 ASN 64 HD21 0.01 0.11 0.13 -0.04 7.03 7.25 2criA13 ASN 64 HD22 -0.00 -0.04 0.07 -0.04 7.74 7.73 2criA13 SER 65 H -0.04 0.09 -0.20 -0.55 8.46 7.76 2criA13 SER 65 HA -0.43 0.15 0.48 -0.75 4.49 3.94 2criA13 SER 65 HB2 -0.18 0.02 0.16 -0.04 3.95 3.90 2criA13 SER 65 HB3 -0.19 0.21 0.00 -0.04 3.93 3.91 2criA13 GLY 66 H -0.77 0.54 0.31 -0.55 8.43 7.96 2criA13 GLY 66 HA2 -0.10 -0.01 0.35 -0.51 4.01 3.73 2criA13 GLY 66 HA3 -0.13 0.14 0.50 -0.51 4.01 4.01 2criA13 ILE 67 H 0.06 0.16 0.16 -0.55 8.25 8.08 2criA13 ILE 67 HA 0.19 0.35 1.03 -0.75 4.18 5.00 2criA13 ILE 67 HB 0.06 -0.00 0.04 -0.04 1.89 1.95 2criA13 ILE 67 HG12 0.03 0.02 -0.22 -0.04 1.49 1.29 2criA13 ILE 67 HG13 0.03 -0.11 -0.18 -0.04 1.21 0.90 2criA13 ILE 67 HG23 0.06 0.01 -0.28 -0.04 0.93 0.69 2criA13 ILE 67 HD13 0.01 0.01 -0.11 -0.04 0.88 0.75 2criA13 ILE 68 H 0.23 0.56 0.24 -0.55 8.25 8.72 2criA13 ILE 68 HA 0.11 0.10 0.78 -0.75 4.18 4.42 2criA13 ILE 68 HB 0.03 -0.03 0.12 -0.04 1.89 1.97 2criA13 ILE 68 HG12 -0.04 -0.01 -0.16 -0.04 1.49 1.24 2criA13 ILE 68 HG13 -0.13 -0.02 -0.17 -0.04 1.21 0.85 2criA13 ILE 68 HG23 -0.03 0.04 -0.20 -0.04 0.93 0.70 2criA13 ILE 68 HD13 -0.40 0.02 -0.11 -0.04 0.88 0.35 2criA13 ASP 69 H 0.05 0.14 0.04 -0.55 8.40 8.09 2criA13 ASP 69 HA 0.04 -0.01 0.23 -0.75 4.63 4.13 2criA13 ASP 69 HB2 0.03 -0.05 -0.02 -0.04 2.71 2.62 2criA13 ASP 69 HB3 0.02 0.15 -0.12 -0.04 2.70 2.71 2criA13 PRO 70 HA 0.03 0.13 0.31 -0.51 4.44 4.40 2criA13 PRO 70 HB2 0.03 0.07 -0.15 -0.04 2.28 2.19 2criA13 PRO 70 HB3 0.05 -0.12 -0.63 -0.04 2.02 1.27 2criA13 PRO 70 HG2 0.02 0.05 0.02 -0.04 2.03 2.07 2criA13 PRO 70 HG3 0.03 0.03 -0.12 -0.04 2.03 1.92 2criA13 PRO 70 HD2 0.03 0.06 0.09 -0.04 3.68 3.82 2criA13 PRO 70 HD3 0.04 0.02 -0.04 -0.04 3.65 3.63 2criA13 GLY 71 H 0.01 0.37 0.26 -0.55 8.43 8.53 2criA13 GLY 71 HA2 0.01 0.13 0.42 -0.51 4.01 4.05 2criA13 GLY 71 HA3 0.01 -0.01 0.50 -0.51 4.01 4.00 2criA13 SER 72 H -0.00 0.26 0.07 -0.55 8.46 8.24 2criA13 SER 72 HA -0.00 0.12 0.68 -0.75 4.49 4.53 2criA13 SER 72 HB2 0.01 0.06 -0.29 -0.04 3.95 3.69 2criA13 SER 72 HB3 0.00 -0.04 -0.05 -0.04 3.93 3.80 2criA13 ILE 73 H -0.01 0.17 0.11 -0.55 8.25 7.97 2criA13 ILE 73 HA -0.04 0.37 0.92 -0.75 4.18 4.68 2criA13 ILE 73 HB -0.02 -0.01 0.05 -0.04 1.89 1.87 2criA13 ILE 73 HG12 -0.04 -0.00 -0.19 -0.04 1.49 1.22 2criA13 ILE 73 HG13 -0.02 -0.06 -0.34 -0.04 1.21 0.74 2criA13 ILE 73 HG23 -0.04 -0.03 -0.30 -0.04 0.93 0.52 2criA13 ILE 73 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.73 2criA13 VAL 74 H -0.07 0.53 0.23 -0.55 8.24 8.38 2criA13 VAL 74 HA -0.01 0.16 0.93 -0.75 4.13 4.45 2criA13 VAL 74 HB -0.14 0.04 0.06 -0.04 2.12 2.03 2criA13 VAL 74 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.73 2criA13 VAL 74 HG23 0.02 0.04 -0.14 -0.04 0.95 0.82 2criA13 THR 75 H -0.00 0.18 0.11 -0.55 8.28 8.02 2criA13 THR 75 HA -0.04 0.37 0.86 -0.75 4.39 4.83 2criA13 THR 75 HB -0.01 -0.01 0.07 -0.04 4.32 4.34 2criA13 THR 75 HG23 -0.03 0.01 -0.22 -0.04 1.22 0.93 2criA13 VAL 76 H -0.03 0.61 0.22 -0.55 8.24 8.49 2criA13 VAL 76 HA 0.06 0.17 0.75 -0.75 4.13 4.35 2criA13 VAL 76 HB 0.03 -0.02 0.04 -0.04 2.12 2.12 2criA13 VAL 76 HG13 0.13 0.00 -0.30 -0.04 0.97 0.77 2criA13 VAL 76 HG23 0.10 0.02 -0.20 -0.04 0.95 0.82 2criA13 SER 77 H 0.06 0.55 0.21 -0.55 8.46 8.73 2criA13 SER 77 HA 0.03 0.04 0.55 -0.75 4.49 4.36 2criA13 SER 77 HB2 0.05 0.16 0.38 -0.04 3.95 4.50 2criA13 SER 77 HB3 0.04 -0.04 0.07 -0.04 3.93 3.95 2criA13 VAL 78 H 0.05 0.72 0.36 -0.55 8.24 8.82 2criA13 VAL 78 HA 0.18 0.06 0.72 -0.75 4.13 4.33 2criA13 VAL 78 HB 0.12 0.06 0.19 -0.04 2.12 2.45 2criA13 VAL 78 HG13 0.48 -0.00 -0.20 -0.04 0.97 1.21 2criA13 VAL 78 HG23 0.03 -0.03 -0.16 -0.04 0.95 0.75 2criA13 MET 79 H 0.11 0.67 0.17 -0.55 8.47 8.87 2criA13 MET 79 HA 0.09 0.14 0.73 -0.75 4.52 4.72 2criA13 MET 79 HB2 0.06 0.13 0.21 -0.04 2.15 2.51 2criA13 MET 79 HB3 0.04 -0.03 0.04 -0.04 2.03 2.04 2criA13 MET 79 HG2 0.04 -0.07 -0.00 -0.04 2.63 2.56 2criA13 MET 79 HG3 0.05 0.06 0.08 -0.04 2.56 2.70 2criA13 MET 79 HE3 0.05 -0.00 0.01 -0.04 2.10 2.11 2criA13 LEU 80 H 0.02 0.41 0.17 -0.55 8.37 8.43 2criA13 LEU 80 HA -0.35 0.21 1.05 -0.75 4.35 4.51 2criA13 LEU 80 HB2 -0.33 -0.03 -0.15 -0.04 1.64 1.09 2criA13 LEU 80 HB3 -0.05 -0.02 0.07 -0.04 1.64 1.59 2criA13 LEU 80 HG -1.16 0.03 -0.03 -0.04 1.64 0.43 2criA13 LEU 80 HD13 -0.74 -0.03 -0.13 -0.04 0.93 -0.02 2criA13 LEU 80 HD23 0.06 0.00 -0.15 -0.04 0.89 0.75 2criA13 GLN 81 H -0.01 0.60 0.24 -0.55 8.47 8.76 2criA13 GLN 81 HA 0.03 -0.01 0.44 -0.75 4.36 4.06 2criA13 GLN 81 HB2 0.11 0.04 0.15 -0.04 2.15 2.42 2criA13 GLN 81 HB3 0.08 0.04 -0.02 -0.04 2.02 2.08 2criA13 GLN 81 HG2 0.06 0.09 -0.03 -0.04 2.40 2.47 2criA13 GLN 81 HG3 0.04 -0.07 0.00 -0.04 2.39 2.33 2criA13 GLN 81 HE21 0.03 -0.00 -0.11 -0.04 6.97 6.84 2criA13 GLN 81 HE22 0.03 -0.04 -0.23 -0.04 7.69 7.40 2criA13 PRO 82 HA -0.14 0.19 0.49 -0.51 4.44 4.46 2criA13 PRO 82 HB2 -0.01 -0.02 -0.16 -0.04 2.28 2.05 2criA13 PRO 82 HB3 -0.02 0.02 -0.54 -0.04 2.02 1.44 2criA13 PRO 82 HG2 0.02 -0.03 0.03 -0.04 2.03 2.02 2criA13 PRO 82 HG3 0.01 -0.08 -0.10 -0.04 2.03 1.83 2criA13 PRO 82 HD2 0.03 0.03 0.15 -0.04 3.68 3.85 2criA13 PRO 82 HD3 0.01 0.09 -0.05 -0.04 3.65 3.66 2criA13 PHE 83 H -0.47 0.31 0.26 -0.55 8.34 7.89 2criA13 PHE 83 HA -0.02 0.10 0.57 -0.75 4.62 4.52 2criA13 PHE 83 HB2 -0.07 -0.08 0.01 -0.04 3.15 2.96 2criA13 PHE 83 HB3 -0.05 0.14 -0.23 -0.04 3.06 2.88 2criA13 PHE 83 HD2 -0.11 0.08 -0.57 -0.04 7.28 6.63 2criA13 PHE 83 HE2 -0.31 -0.04 -0.10 -0.04 7.38 6.89 2criA13 PHE 83 HZ -1.01 -0.03 -0.08 -0.04 7.32 6.16 2criA13 ASP 84 H 0.18 0.16 0.06 -0.55 8.40 8.25 2criA13 ASP 84 HA 0.09 0.06 0.41 -0.75 4.63 4.43 2criA13 ASP 84 HB2 0.04 0.03 0.04 -0.04 2.71 2.78 2criA13 ASP 84 HB3 0.05 0.01 0.11 -0.04 2.70 2.83 2criA13 TYR 85 H 0.13 0.33 0.34 -0.55 8.29 8.54 2criA13 TYR 85 HA 0.11 0.01 0.29 -0.75 4.56 4.20 2criA13 TYR 85 HB2 -0.20 0.04 0.10 -0.04 3.06 2.96 2criA13 TYR 85 HB3 0.02 -0.05 0.17 -0.04 2.98 3.07 2criA13 TYR 85 HD2 -0.18 -0.01 -0.06 -0.04 7.15 6.86 2criA13 TYR 85 HE2 0.06 -0.01 -0.09 -0.04 6.85 6.77 2criA13 ASP 86 H -0.29 0.17 0.22 -0.55 8.40 7.95 2criA13 ASP 86 HA -0.23 0.21 0.88 -0.75 4.63 4.73 2criA13 ASP 86 HB2 -0.21 0.04 0.22 -0.04 2.71 2.71 2criA13 ASP 86 HB3 -0.16 -0.16 0.07 -0.04 2.70 2.42 2criA13 PRO 87 HA -0.31 0.11 0.33 -0.51 4.44 4.06 2criA13 PRO 87 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.25 2criA13 PRO 87 HB3 0.01 0.04 0.06 -0.04 2.02 2.10 2criA13 PRO 87 HG2 -0.05 0.01 0.03 -0.04 2.03 1.97 2criA13 PRO 87 HG3 0.01 0.06 0.06 -0.04 2.03 2.11 2criA13 PRO 87 HD2 -0.14 0.06 0.26 -0.04 3.68 3.83 2criA13 PRO 87 HD3 -0.21 0.34 0.18 -0.04 3.65 3.92 2criA13 ASN 88 H -0.14 0.06 -0.36 -0.55 8.53 7.55 2criA13 ASN 88 HA -0.04 0.15 0.58 -0.75 4.76 4.70 2criA13 ASN 88 HB2 -0.07 0.01 -0.03 -0.04 2.88 2.76 2criA13 ASN 88 HB3 -0.04 0.03 0.06 -0.04 2.79 2.80 2criA13 ASN 88 HD21 -0.04 0.02 -0.00 -0.04 7.03 6.96 2criA13 ASN 88 HD22 -0.03 0.01 -0.00 -0.04 7.74 7.67 2criA13 GLU 89 H -0.15 0.11 -0.37 -0.55 8.60 7.64 2criA13 GLU 89 HA -0.07 0.20 0.75 -0.75 4.29 4.42 2criA13 GLU 89 HB2 -0.12 -0.06 0.04 -0.04 2.09 1.91 2criA13 GLU 89 HB3 -0.19 0.03 0.21 -0.04 1.99 2.00 2criA13 GLU 89 HG2 -0.14 -0.03 0.05 -0.04 2.34 2.19 2criA13 GLU 89 HG3 -0.11 0.00 0.02 -0.04 2.34 2.21 2criA13 LYS 90 H -0.03 0.31 -0.39 -0.55 8.42 7.76 2criA13 LYS 90 HA 0.05 0.12 0.72 -0.75 4.32 4.45 2criA13 LYS 90 HB2 0.03 0.06 -0.00 -0.04 1.87 1.92 2criA13 LYS 90 HB3 0.09 -0.06 0.04 -0.04 1.79 1.82 2criA13 LYS 90 HG2 0.07 -0.02 -0.04 -0.04 1.46 1.42 2criA13 LYS 90 HG3 -0.02 0.25 -0.12 -0.04 1.46 1.53 2criA13 LYS 90 HD2 0.07 0.04 0.03 -0.04 1.69 1.79 2criA13 LYS 90 HD3 0.12 -0.05 0.02 -0.04 1.68 1.72 2criA13 LYS 90 HE2 0.24 -0.02 0.01 -0.04 2.99 3.18 2criA13 LYS 90 HE3 0.13 -0.02 0.01 -0.04 2.99 3.08 2criA13 SER 91 H 0.19 0.14 0.14 -0.55 8.46 8.38 2criA13 SER 91 HA 0.16 0.04 0.37 -0.75 4.49 4.31 2criA13 SER 91 HB2 0.07 -0.05 -0.14 -0.04 3.95 3.79 2criA13 SER 91 HB3 0.05 0.15 0.16 -0.04 3.93 4.25 2criA13 LYS 92 H 0.19 0.08 -0.30 -0.55 8.42 7.83 2criA13 LYS 92 HA 0.05 0.22 0.83 -0.75 4.32 4.66 2criA13 LYS 92 HB2 -0.00 0.09 -0.33 -0.04 1.87 1.59 2criA13 LYS 92 HB3 -0.03 0.00 0.04 -0.04 1.79 1.77 2criA13 LYS 92 HG2 -0.05 -0.04 0.02 -0.04 1.46 1.35 2criA13 LYS 92 HG3 -0.02 -0.04 0.09 -0.04 1.46 1.46 2criA13 LYS 92 HD2 0.00 0.10 0.04 -0.04 1.69 1.79 2criA13 LYS 92 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.59 2criA13 LYS 92 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.93 2criA13 LYS 92 HE3 -0.03 -0.04 0.00 -0.04 2.99 2.89 2criA13 HIS 93 H 0.19 0.25 -0.17 -0.55 8.41 8.14 2criA13 HIS 93 HA -0.04 0.07 0.41 -0.75 4.63 4.31 2criA13 HIS 93 HB2 -0.06 -0.05 0.12 -0.04 3.26 3.24 2criA13 HIS 93 HB3 0.03 0.20 -0.26 -0.04 3.20 3.13 2criA13 HIS 93 HD2 0.15 -0.21 -0.02 -0.04 6.97 6.84 2criA13 HIS 93 HE1 -0.67 -0.05 -0.26 -0.04 7.75 6.72 2criA13 LYS 94 H -0.13 0.20 0.24 -0.55 8.42 8.19 2criA13 LYS 94 HA -0.29 0.04 0.66 -0.75 4.32 3.98 2criA13 LYS 94 HB2 -0.08 -0.06 -0.14 -0.04 1.87 1.56 2criA13 LYS 94 HB3 -0.06 0.04 0.05 -0.04 1.79 1.78 2criA13 LYS 94 HG2 -0.10 -0.01 0.23 -0.04 1.46 1.54 2criA13 LYS 94 HG3 -0.06 0.04 -0.18 -0.04 1.46 1.22 2criA13 LYS 94 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.58 2criA13 LYS 94 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 2criA13 LYS 94 HE2 -0.03 -0.04 -0.09 -0.04 2.99 2.79 2criA13 LYS 94 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 2criA13 PHE 95 H 0.01 0.55 0.35 -0.55 8.34 8.69 2criA13 PHE 95 HA -0.11 0.02 1.00 -0.75 4.62 4.77 2criA13 PHE 95 HB2 -0.10 -0.11 -0.18 -0.04 3.15 2.72 2criA13 PHE 95 HB3 -0.04 0.05 0.04 -0.04 3.06 3.07 2criA13 PHE 95 HD2 -0.03 -0.00 -0.29 -0.04 7.28 6.91 2criA13 PHE 95 HE2 0.17 -0.03 -0.17 -0.04 7.38 7.31 2criA13 PHE 95 HZ 0.11 -0.01 -0.19 -0.04 7.32 7.19 2criA13 MET 96 H -0.15 0.30 0.30 -0.55 8.47 8.37 2criA13 MET 96 HA 0.08 0.40 1.20 -0.75 4.52 5.44 2criA13 MET 96 HB2 -0.05 -0.00 0.13 -0.04 2.15 2.19 2criA13 MET 96 HB3 -0.00 -0.00 -0.01 -0.04 2.03 1.98 2criA13 MET 96 HG2 0.00 0.03 -0.05 -0.04 2.63 2.57 2criA13 MET 96 HG3 -0.02 -0.13 -0.35 -0.04 2.56 2.02 2criA13 MET 96 HE3 -0.06 -0.02 -0.09 -0.04 2.10 1.89 2criA13 VAL 97 H 0.07 0.44 0.32 -0.55 8.24 8.52 2criA13 VAL 97 HA 0.11 0.23 1.07 -0.75 4.13 4.78 2criA13 VAL 97 HB 0.05 -0.03 0.02 -0.04 2.12 2.12 2criA13 VAL 97 HG13 0.14 0.02 -0.23 -0.04 0.97 0.86 2criA13 VAL 97 HG23 0.22 0.01 -0.18 -0.04 0.95 0.96 2criA13 GLN 98 H 0.03 0.51 0.31 -0.55 8.47 8.78 2criA13 GLN 98 HA 0.10 0.25 1.07 -0.75 4.36 5.02 2criA13 GLN 98 HB2 -0.06 0.00 0.08 -0.04 2.15 2.13 2criA13 GLN 98 HB3 -0.17 -0.10 0.09 -0.04 2.02 1.79 2criA13 GLN 98 HG2 0.41 -0.05 -0.04 -0.04 2.40 2.69 2criA13 GLN 98 HG3 0.13 0.19 0.06 -0.04 2.39 2.73 2criA13 GLN 98 HE21 0.10 0.06 -0.16 -0.04 6.97 6.93 2criA13 GLN 98 HE22 0.07 -0.02 -0.09 -0.04 7.69 7.62 2criA13 THR 99 H 0.20 0.78 0.27 -0.55 8.28 8.97 2criA13 THR 99 HA 0.41 0.27 0.96 -0.75 4.39 5.27 2criA13 THR 99 HB 0.04 -0.03 -0.04 -0.04 4.32 4.24 2criA13 THR 99 HG23 0.12 0.01 -0.32 -0.04 1.22 0.99 2criA13 ILE 100 H 0.03 0.77 0.32 -0.55 8.25 8.82 2criA13 ILE 100 HA -0.05 0.09 0.75 -0.75 4.18 4.21 2criA13 ILE 100 HB -0.03 0.03 -0.03 -0.04 1.89 1.81 2criA13 ILE 100 HG12 -0.14 0.29 -0.19 -0.04 1.49 1.41 2criA13 ILE 100 HG13 -0.01 -0.03 0.12 -0.04 1.21 1.24 2criA13 ILE 100 HG23 -0.90 0.05 -0.10 -0.04 0.93 -0.06 2criA13 ILE 100 HD13 -0.14 -0.02 -0.07 -0.04 0.88 0.61 2criA13 PHE 101 H 0.08 0.15 0.16 -0.55 8.34 8.19 2criA13 PHE 101 HA -0.04 0.07 0.56 -0.75 4.62 4.46 2criA13 PHE 101 HB2 -0.04 -0.02 0.14 -0.04 3.15 3.19 2criA13 PHE 101 HB3 -0.04 0.10 -0.04 -0.04 3.06 3.04 2criA13 PHE 101 HD2 -0.01 0.08 0.04 -0.04 7.28 7.35 2criA13 PHE 101 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 2criA13 PHE 101 HZ 0.00 -0.02 0.01 -0.04 7.32 7.27 2criA13 ALA 102 H 0.11 0.39 0.24 -0.55 8.40 8.60 2criA13 ALA 102 HA -0.09 0.12 0.67 -0.75 4.34 4.29 2criA13 ALA 102 HB3 -0.02 -0.03 -0.09 -0.04 1.41 1.23 2criA13 PRO 103 HA -0.02 0.17 0.41 -0.51 4.44 4.49 2criA13 PRO 103 HB2 -0.03 -0.15 -0.02 -0.04 2.28 2.05 2criA13 PRO 103 HB3 -0.03 0.12 0.08 -0.04 2.02 2.14 2criA13 PRO 103 HG2 -0.04 -0.12 0.05 -0.04 2.03 1.87 2criA13 PRO 103 HG3 -0.06 0.08 0.03 -0.04 2.03 2.04 2criA13 PRO 103 HD2 -0.08 0.03 0.19 -0.04 3.68 3.78 2criA13 PRO 103 HD3 -0.10 0.27 0.20 -0.04 3.65 3.98 2criA13 PRO 104 HA -0.00 0.14 0.42 -0.51 4.44 4.49 2criA13 PRO 104 HB2 -0.01 0.04 0.04 -0.04 2.28 2.31 2criA13 PRO 104 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 2criA13 PRO 104 HG2 -0.02 0.03 0.01 -0.04 2.03 2.01 2criA13 PRO 104 HG3 -0.02 0.06 0.06 -0.04 2.03 2.10 2criA13 PRO 104 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 2criA13 PRO 104 HD3 -0.02 0.20 0.19 -0.04 3.65 3.97 2criA13 ASN 105 H -0.01 0.00 -0.50 -0.55 8.53 7.47 2criA13 ASN 105 HA -0.01 0.28 0.79 -0.75 4.76 5.07 2criA13 ASN 105 HB2 -0.01 0.02 -0.12 -0.04 2.88 2.73 2criA13 ASN 105 HB3 -0.01 -0.04 -0.04 -0.04 2.79 2.65 2criA13 ASN 105 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 2criA13 ASN 105 HD22 -0.00 -0.00 -0.01 -0.04 7.74 7.68 2criA13 ILE 106 H -0.02 0.31 -0.36 -0.55 8.25 7.63 2criA13 ILE 106 HA -0.03 -0.10 0.28 -0.75 4.18 3.57 2criA13 ILE 106 HB -0.04 0.03 0.06 -0.04 1.89 1.91 2criA13 ILE 106 HG12 -0.02 0.05 -0.39 -0.04 1.49 1.10 2criA13 ILE 106 HG13 -0.04 -0.15 -0.24 -0.04 1.21 0.74 2criA13 ILE 106 HG23 -0.01 0.07 -0.07 -0.04 0.93 0.89 2criA13 ILE 106 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.65 2criA13 SER 107 H -0.02 -0.04 0.11 -0.55 8.46 7.97 2criA13 SER 107 HA -0.00 0.27 0.95 -0.75 4.49 4.96 2criA13 SER 107 HB2 -0.00 0.16 0.02 -0.04 3.95 4.08 2criA13 SER 107 HB3 -0.00 -0.12 0.17 -0.04 3.93 3.93 2criA13 ASP 108 H -0.00 0.12 0.14 -0.55 8.40 8.12 2criA13 ASP 108 HA 0.02 0.26 0.98 -0.75 4.63 5.13 2criA13 ASP 108 HB2 0.02 -0.03 0.14 -0.04 2.71 2.80 2criA13 ASP 108 HB3 0.03 -0.02 0.04 -0.04 2.70 2.71 2criA13 MET 109 H 0.04 0.30 0.08 -0.55 8.47 8.34 2criA13 MET 109 HA -0.00 0.07 0.33 -0.75 4.52 4.17 2criA13 MET 109 HB2 0.10 -0.00 0.13 -0.04 2.15 2.34 2criA13 MET 109 HB3 0.30 0.09 -0.06 -0.04 2.03 2.32 2criA13 MET 109 HG2 0.04 0.00 -0.02 -0.04 2.63 2.61 2criA13 MET 109 HG3 0.05 0.04 0.00 -0.04 2.56 2.60 2criA13 MET 109 HE3 0.17 0.05 -0.12 -0.04 2.10 2.16 2criA13 GLU 110 H 0.10 0.12 -0.16 -0.55 8.60 8.12 2criA13 GLU 110 HA 0.19 0.10 0.30 -0.75 4.29 4.13 2criA13 GLU 110 HB2 0.06 0.02 -0.06 -0.04 2.09 2.06 2criA13 GLU 110 HB3 0.06 0.09 0.04 -0.04 1.99 2.13 2criA13 GLU 110 HG2 0.07 -0.01 0.05 -0.04 2.34 2.41 2criA13 GLU 110 HG3 0.05 -0.06 0.02 -0.04 2.34 2.31 2criA13 ALA 111 H 0.05 0.14 -0.50 -0.55 8.40 7.54 2criA13 ALA 111 HA 0.04 0.09 0.46 -0.75 4.34 4.17 2criA13 ALA 111 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 2criA13 VAL 112 H -0.02 0.36 0.01 -0.55 8.24 8.04 2criA13 VAL 112 HA -0.10 0.02 0.40 -0.75 4.13 3.70 2criA13 VAL 112 HB -0.39 0.05 0.18 -0.04 2.12 1.91 2criA13 VAL 112 HG13 -0.39 0.00 -0.08 -0.04 0.97 0.45 2criA13 VAL 112 HG23 -0.11 -0.05 -0.02 -0.04 0.95 0.73 2criA13 TRP 113 H -0.02 0.49 -0.05 -0.55 7.97 7.85 2criA13 TRP 113 HA 0.00 0.04 0.31 -0.75 4.62 4.22 2criA13 TRP 113 HB2 -0.01 0.02 -0.00 -0.04 3.23 3.20 2criA13 TRP 113 HB3 -0.01 0.04 -0.06 -0.04 3.23 3.16 2criA13 TRP 113 HD1 -0.03 -0.06 -0.30 -0.04 7.22 6.79 2criA13 TRP 113 HE1 -0.08 -0.05 -0.14 -0.04 10.20 9.89 2criA13 TRP 113 HE3 0.00 0.05 -0.08 -0.04 7.59 7.52 2criA13 TRP 113 HZ2 -0.05 -0.08 -0.79 -0.04 7.44 6.48 2criA13 TRP 113 HZ3 0.02 0.02 -0.22 -0.04 7.13 6.90 2criA13 TRP 113 HH2 0.04 0.08 -0.33 -0.04 7.19 6.94 2criA13 LYS 114 H 0.17 0.27 -0.43 -0.55 8.42 7.87 2criA13 LYS 114 HA 0.10 0.02 0.40 -0.75 4.32 4.09 2criA13 LYS 114 HB2 0.07 0.05 0.27 -0.04 1.87 2.22 2criA13 LYS 114 HB3 0.05 -0.05 -0.02 -0.04 1.79 1.73 2criA13 LYS 114 HG2 0.06 -0.04 0.03 -0.04 1.46 1.47 2criA13 LYS 114 HG3 0.09 0.04 0.07 -0.04 1.46 1.62 2criA13 LYS 114 HD2 0.05 -0.06 -0.12 -0.04 1.69 1.52 2criA13 LYS 114 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 2criA13 LYS 114 HE2 0.05 0.00 -0.03 -0.04 2.99 2.97 2criA13 LYS 114 HE3 0.03 -0.08 -0.08 -0.04 2.99 2.82 2criA13 GLU 115 H 0.04 0.61 -0.03 -0.55 8.60 8.67 2criA13 GLU 115 HA 0.02 -0.00 0.44 -0.75 4.29 4.00 2criA13 GLU 115 HB2 -0.01 0.06 0.14 -0.04 2.09 2.23 2criA13 GLU 115 HB3 -0.00 -0.09 0.03 -0.04 1.99 1.88 2criA13 GLU 115 HG2 0.01 -0.04 0.03 -0.04 2.34 2.29 2criA13 GLU 115 HG3 0.01 0.14 0.10 -0.04 2.34 2.55 2criA13 ALA 116 H 0.02 0.48 -0.26 -0.55 8.40 8.09 2criA13 ALA 116 HA -0.00 -0.14 0.36 -0.75 4.34 3.80 2criA13 ALA 116 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 2criA13 LYS 117 H 0.03 0.00 0.21 -0.55 8.42 8.11 2criA13 LYS 117 HA 0.04 0.31 0.74 -0.75 4.32 4.65 2criA13 LYS 117 HB2 0.03 -0.08 0.19 -0.04 1.87 1.97 2criA13 LYS 117 HB3 0.03 -0.12 0.14 -0.04 1.79 1.80 2criA13 LYS 117 HG2 0.02 0.17 0.06 -0.04 1.46 1.66 2criA13 LYS 117 HG3 0.02 -0.04 0.07 -0.04 1.46 1.46 2criA13 LYS 117 HD2 0.02 -0.07 0.06 -0.04 1.69 1.66 2criA13 LYS 117 HD3 0.03 0.08 0.12 -0.04 1.68 1.86 2criA13 LYS 117 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 2criA13 LYS 117 HE3 0.02 -0.05 0.03 -0.04 2.99 2.94 2criA13 PRO 118 HA 0.06 0.15 0.42 -0.51 4.44 4.56 2criA13 PRO 118 HB2 0.03 0.04 0.04 -0.04 2.28 2.35 2criA13 PRO 118 HB3 0.04 0.07 0.12 -0.04 2.02 2.20 2criA13 PRO 118 HG2 0.03 0.00 0.05 -0.04 2.03 2.07 2criA13 PRO 118 HG3 0.03 0.06 0.09 -0.04 2.03 2.17 2criA13 PRO 118 HD2 0.03 0.04 0.27 -0.04 3.68 3.98 2criA13 PRO 118 HD3 0.04 0.29 0.24 -0.04 3.65 4.17 2criA13 ASP 119 H 0.04 0.00 -0.39 -0.55 8.40 7.50 2criA13 ASP 119 HA 0.03 0.23 0.75 -0.75 4.63 4.89 2criA13 ASP 119 HB2 0.02 -0.06 0.05 -0.04 2.71 2.69 2criA13 ASP 119 HB3 0.02 0.03 0.00 -0.04 2.70 2.72 2criA13 GLU 120 H 0.04 0.03 -0.19 -0.55 8.60 7.94 2criA13 GLU 120 HA 0.04 0.19 0.79 -0.75 4.29 4.55 2criA13 GLU 120 HB2 0.03 -0.05 0.13 -0.04 2.09 2.16 2criA13 GLU 120 HB3 0.04 -0.01 0.08 -0.04 1.99 2.06 2criA13 GLU 120 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 2criA13 GLU 120 HG3 0.03 0.06 -0.01 -0.04 2.34 2.37 2criA13 LEU 121 H 0.07 0.20 -0.05 -0.55 8.37 8.05 2criA13 LEU 121 HA 0.10 -0.03 0.51 -0.75 4.35 4.18 2criA13 LEU 121 HB2 0.10 -0.00 0.10 -0.04 1.64 1.80 2criA13 LEU 121 HB3 0.16 0.02 -0.10 -0.04 1.64 1.68 2criA13 LEU 121 HG 0.12 -0.07 -0.09 -0.04 1.64 1.56 2criA13 LEU 121 HD13 0.18 0.01 -0.23 -0.04 0.93 0.86 2criA13 LEU 121 HD23 0.42 -0.02 -0.08 -0.04 0.89 1.17 2criA13 MET 122 H 0.11 0.26 0.37 -0.55 8.47 8.67 2criA13 MET 122 HA 0.07 0.17 0.91 -0.75 4.52 4.93 2criA13 MET 122 HB2 0.06 0.11 0.29 -0.04 2.15 2.58 2criA13 MET 122 HB3 0.06 0.13 0.32 -0.04 2.03 2.49 2criA13 MET 122 HG2 0.07 0.05 0.02 -0.04 2.63 2.73 2criA13 MET 122 HG3 0.07 0.07 0.13 -0.04 2.56 2.79 2criA13 MET 122 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.03 2criA13 ASP 123 H 0.06 0.22 0.26 -0.55 8.40 8.39 2criA13 ASP 123 HA 0.06 0.25 1.02 -0.75 4.63 5.20 2criA13 ASP 123 HB2 0.04 -0.03 -0.05 -0.04 2.71 2.62 2criA13 ASP 123 HB3 0.03 -0.03 0.01 -0.04 2.70 2.67 2criA13 SER 124 H 0.00 0.34 0.26 -0.55 8.46 8.51 2criA13 SER 124 HA -0.24 0.09 0.87 -0.75 4.49 4.45 2criA13 SER 124 HB2 -0.07 -0.00 -0.18 -0.04 3.95 3.66 2criA13 SER 124 HB3 -0.06 -0.08 0.07 -0.04 3.93 3.81 2criA13 LYS 125 H -0.27 0.16 0.09 -0.55 8.42 7.85 2criA13 LYS 125 HA 0.00 0.06 0.71 -0.75 4.32 4.34 2criA13 LYS 125 HB2 0.10 0.02 0.06 -0.04 1.87 2.01 2criA13 LYS 125 HB3 0.15 0.02 0.13 -0.04 1.79 2.05 2criA13 LYS 125 HG2 0.06 -0.02 -0.03 -0.04 1.46 1.43 2criA13 LYS 125 HG3 0.03 0.01 -0.09 -0.04 1.46 1.37 2criA13 LYS 125 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 2criA13 LYS 125 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 2criA13 LYS 125 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2criA13 LYS 125 HE3 0.06 0.10 -0.00 -0.04 2.99 3.11 2criA13 LEU 126 H 0.03 0.48 0.39 -0.55 8.37 8.72 2criA13 LEU 126 HA -0.01 0.30 0.94 -0.75 4.35 4.83 2criA13 LEU 126 HB2 -0.05 -0.02 -0.26 -0.04 1.64 1.27 2criA13 LEU 126 HB3 0.02 0.01 0.05 -0.04 1.64 1.69 2criA13 LEU 126 HG -0.06 0.17 -0.26 -0.04 1.64 1.46 2criA13 LEU 126 HD13 -0.17 -0.01 -0.24 -0.04 0.93 0.46 2criA13 LEU 126 HD23 -0.04 -0.01 -0.35 -0.04 0.89 0.44 2criA13 ARG 127 H -0.01 0.38 0.23 -0.55 8.46 8.51 2criA13 ARG 127 HA -0.08 0.01 0.93 -0.75 4.34 4.45 2criA13 ARG 127 HB2 -0.02 0.01 0.05 -0.04 1.90 1.90 2criA13 ARG 127 HB3 -0.01 0.00 0.10 -0.04 1.80 1.86 2criA13 ARG 127 HG2 -0.03 0.02 -0.26 -0.04 1.67 1.36 2criA13 ARG 127 HG3 -0.12 0.03 0.09 -0.04 1.67 1.63 2criA13 ARG 127 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 2criA13 ARG 127 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.17 2criA13 CYS 128 H -0.27 0.10 0.10 -0.55 8.50 7.89 2criA13 CYS 128 HA 0.10 0.18 0.67 -0.75 4.58 4.78 2criA13 CYS 128 HB2 -0.31 -0.07 -0.03 -0.04 2.97 2.51 2criA13 CYS 128 HB3 0.17 0.06 -0.14 -0.04 2.97 3.02 2criA13 VAL 129 H 0.14 0.53 0.13 -0.55 8.24 8.49 2criA13 VAL 129 HA 0.02 0.14 0.90 -0.75 4.13 4.43 2criA13 VAL 129 HB 0.09 -0.04 -0.06 -0.04 2.12 2.08 2criA13 VAL 129 HG13 0.14 -0.00 -0.26 -0.04 0.97 0.81 2criA13 VAL 129 HG23 0.06 0.03 -0.26 -0.04 0.95 0.74 2criA13 PHE 130 H 0.17 0.16 0.08 -0.55 8.34 8.19 2criA13 PHE 130 HA 0.47 0.13 0.71 -0.75 4.62 5.17 2criA13 PHE 130 HB2 0.30 -0.02 0.14 -0.04 3.15 3.52 2criA13 PHE 130 HB3 -0.02 0.05 -0.01 -0.04 3.06 3.04 2criA13 PHE 130 HD2 -0.10 0.01 -0.03 -0.04 7.28 7.13 2criA13 PHE 130 HE2 -0.24 -0.01 -0.08 -0.04 7.38 7.01 2criA13 PHE 130 HZ -1.15 -0.01 -0.12 -0.04 7.32 6.00 2criA13 GLU 131 H 0.44 0.36 0.32 -0.55 8.60 9.18 2criA13 GLU 131 HA 0.14 0.15 0.90 -0.75 4.29 4.73 2criA13 GLU 131 HB2 0.11 0.14 0.03 -0.04 2.09 2.34 2criA13 GLU 131 HB3 0.03 -0.03 -0.01 -0.04 1.99 1.94 2criA13 GLU 131 HG2 0.13 -0.05 -0.29 -0.04 2.34 2.09 2criA13 GLU 131 HG3 0.06 -0.02 -0.09 -0.04 2.34 2.25 2criA13 MET 132 H -0.02 0.22 0.19 -0.55 8.47 8.31 2criA13 MET 132 HA -0.28 0.10 0.92 -0.75 4.52 4.51 2criA13 MET 132 HB2 -0.09 -0.01 -0.01 -0.04 2.15 2.00 2criA13 MET 132 HB3 -0.15 0.04 -0.03 -0.04 2.03 1.84 2criA13 MET 132 HG2 -0.41 0.01 -0.07 -0.04 2.63 2.12 2criA13 MET 132 HG3 -0.16 0.01 -0.44 -0.04 2.56 1.93 2criA13 MET 132 HE3 -0.13 -0.02 0.04 -0.04 2.10 1.95 2criA13 PRO 133 HA -0.06 0.08 0.40 -0.51 4.44 4.36 2criA13 PRO 133 HB2 -0.06 0.01 0.09 -0.04 2.28 2.28 2criA13 PRO 133 HB3 -0.08 0.09 0.01 -0.04 2.02 2.01 2criA13 PRO 133 HG2 -0.10 -0.01 0.06 -0.04 2.03 1.95 2criA13 PRO 133 HG3 -0.12 0.21 -0.29 -0.04 2.03 1.79 2criA13 PRO 133 HD2 -0.20 0.03 0.14 -0.04 3.68 3.61 2criA13 PRO 133 HD3 -0.21 0.11 -0.03 -0.04 3.65 3.48 2criA13 ASN 134 H -0.04 0.35 0.33 -0.55 8.53 8.63 2criA13 ASN 134 HA -0.03 0.15 0.93 -0.75 4.76 5.05 2criA13 ASN 134 HB2 -0.01 0.02 0.02 -0.04 2.88 2.87 2criA13 ASN 134 HB3 -0.01 0.01 0.05 -0.04 2.79 2.79 2criA13 ASN 134 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.95 2criA13 ASN 134 HD22 -0.03 -0.03 -0.10 -0.04 7.74 7.54 2criA13 GLU 135 H -0.01 0.10 0.13 -0.55 8.60 8.27 2criA13 GLU 135 HA -0.01 0.04 0.45 -0.75 4.29 4.01 2criA13 GLU 135 HB2 -0.01 -0.00 0.12 -0.04 2.09 2.16 2criA13 GLU 135 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.00 2criA13 GLU 135 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 2criA13 GLU 135 HG3 -0.01 0.11 -0.15 -0.04 2.34 2.25 2criA13 ASN 136 H -0.01 0.15 0.24 -0.55 8.53 8.37 2criA13 ASN 136 HA -0.00 0.18 0.95 -0.75 4.76 5.14 2criA13 ASN 136 HB2 -0.00 -0.12 0.09 -0.04 2.88 2.81 2criA13 ASN 136 HB3 -0.00 0.09 0.03 -0.04 2.79 2.87 2criA13 ASN 136 HD21 -0.00 0.00 -0.01 -0.04 7.03 6.98 2criA13 ASN 136 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 2criA13 ASP 137 H 0.00 0.14 0.16 -0.55 8.40 8.15 2criA13 ASP 137 HA -0.00 0.24 0.85 -0.75 4.63 4.96 2criA13 ASP 137 HB2 0.00 -0.00 -0.12 -0.04 2.71 2.55 2criA13 ASP 137 HB3 0.00 0.00 0.04 -0.04 2.70 2.70 2criA13 LYS 138 H 0.00 0.00 0.05 -0.55 8.42 7.92 2criA13 LYS 138 HA 0.00 0.16 0.79 -0.75 4.32 4.52 2criA13 LYS 138 HB2 0.00 0.09 0.05 -0.04 1.87 1.97 2criA13 LYS 138 HB3 0.00 -0.01 0.06 -0.04 1.79 1.81 2criA13 LYS 138 HG2 0.00 -0.09 0.07 -0.04 1.46 1.40 2criA13 LYS 138 HG3 0.00 0.02 -0.09 -0.04 1.46 1.35 2criA13 LYS 138 HD2 0.00 0.06 -0.08 -0.04 1.69 1.63 2criA13 LYS 138 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 2criA13 LYS 138 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 2criA13 LYS 138 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.87 2criA13 LEU 139 H 0.00 0.16 0.18 -0.55 8.37 8.17 2criA13 LEU 139 HA -0.00 0.20 0.92 -0.75 4.35 4.71 2criA13 LEU 139 HB2 -0.00 0.03 -0.04 -0.04 1.64 1.59 2criA13 LEU 139 HB3 -0.00 -0.02 0.04 -0.04 1.64 1.63 2criA13 LEU 139 HG -0.00 0.03 -0.04 -0.04 1.64 1.58 2criA13 LEU 139 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 2criA13 LEU 139 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 2criA13 ASN 140 H -0.00 0.25 0.17 -0.55 8.53 8.40 2criA13 ASN 140 HA -0.00 0.15 0.80 -0.75 4.76 4.95 2criA13 ASN 140 HB2 -0.00 0.05 -0.19 -0.04 2.88 2.70 2criA13 ASN 140 HB3 -0.00 -0.01 -0.03 -0.04 2.79 2.70 2criA13 ASN 140 HD21 -0.00 0.03 0.08 -0.04 7.03 7.09 2criA13 ASN 140 HD22 -0.00 0.04 0.01 -0.04 7.74 7.75 2criA13 ASP 141 H -0.00 0.21 0.15 -0.55 8.40 8.22 2criA13 ASP 141 HA -0.00 0.17 1.00 -0.75 4.63 5.04 2criA13 ASP 141 HB2 -0.00 0.08 0.01 -0.04 2.71 2.76 2criA13 ASP 141 HB3 -0.00 0.00 -0.05 -0.04 2.70 2.61 2criA13 SER 142 H -0.00 0.17 0.18 -0.55 8.46 8.26 2criA13 SER 142 HA -0.00 0.22 0.94 -0.75 4.49 4.89 2criA13 SER 142 HB2 -0.01 0.01 0.08 -0.04 3.95 3.99 2criA13 SER 142 HB3 -0.01 0.01 -0.08 -0.04 3.93 3.81 2criA13 GLY 143 H -0.00 0.25 0.19 -0.55 8.43 8.32 2criA13 GLY 143 HA2 -0.00 0.07 0.53 -0.51 4.01 4.10 2criA13 GLY 143 HA3 -0.00 0.06 0.31 -0.51 4.01 3.87 2criA13 PRO 144 HA -0.00 0.08 0.43 -0.51 4.44 4.44 2criA13 PRO 144 HB2 -0.00 0.03 0.08 -0.04 2.28 2.34 2criA13 PRO 144 HB3 -0.00 0.03 0.13 -0.04 2.02 2.13 2criA13 PRO 144 HG2 -0.00 0.03 -0.01 -0.04 2.03 2.01 2criA13 PRO 144 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 2criA13 PRO 144 HD2 -0.00 0.11 0.22 -0.04 3.68 3.97 2criA13 PRO 144 HD3 -0.00 0.13 0.16 -0.04 3.65 3.90 2criA13 SER 145 H -0.00 0.23 0.21 -0.55 8.46 8.34 2criA13 SER 145 HA -0.00 0.10 0.45 -0.75 4.49 4.28 2criA13 SER 145 HB2 -0.00 0.19 -0.31 -0.04 3.95 3.79 2criA13 SER 145 HB3 -0.00 0.01 -0.17 -0.04 3.93 3.73 2criA13 SER 146 H -0.00 0.18 0.08 -0.55 8.46 8.17 2criA13 SER 146 HA -0.00 0.03 0.43 -0.75 4.49 4.20 2criA13 SER 146 HB2 -0.00 0.01 0.15 -0.04 3.95 4.06 2criA13 SER 146 HB3 -0.00 0.03 0.22 -0.04 3.93 4.15 2criA13 GLY 147 H -0.00 0.30 0.33 -0.55 8.43 8.51 2criA13 GLY 147 HA2 -0.00 0.14 0.33 -0.51 4.01 3.97 2criA13 GLY 147 HA3 -0.00 0.04 0.21 -0.51 4.01 3.75