============================================================================= 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 13.968 1.103 -13.750 -99.200 -91.000 PHE 25 1.000 -5.902 11.635 -5.968 -99.200 -91.000 PHE 29 1.000 -7.959 19.507 -4.739 -99.200 -91.000 PHE 49 1.000 -3.053 -4.550 -5.164 -99.200 -91.000 TYR 59 0.840 -4.472 11.209 -0.591 -99.200 -91.000 PHE 83 1.000 -6.300 18.782 1.364 -99.200 -91.000 TYR 85 0.840 -4.429 22.801 -3.836 -99.200 -91.000 HIS 93 0.900 0.496 14.972 -0.620 -99.200 -91.000 PHE 95 1.000 -0.647 5.975 -2.696 -99.200 -91.000 PHE 101 1.000 6.768 -12.471 -8.750 -99.200 -91.000 TRP 113 1.040 0.739 -8.491 2.492 -99.200 -91.000 TRP6 113 1.020 2.000 -7.423 0.808 -99.200 -91.000 PHE 130 1.000 -4.016 16.987 -2.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2criA20 GLY 1 HA2 0.00 -0.05 0.14 -0.51 4.01 3.60 2criA20 GLY 1 HA3 0.00 -0.04 0.17 -0.51 4.01 3.63 2criA20 SER 2 H 0.00 0.20 0.13 -0.55 8.46 8.25 2criA20 SER 2 HA 0.00 0.11 0.48 -0.75 4.49 4.33 2criA20 SER 2 HB2 0.00 -0.06 -0.21 -0.04 3.95 3.65 2criA20 SER 2 HB3 0.00 0.00 0.02 -0.04 3.93 3.91 2criA20 SER 3 H 0.00 0.15 0.11 -0.55 8.46 8.17 2criA20 SER 3 HA 0.00 0.05 0.51 -0.75 4.49 4.29 2criA20 SER 3 HB2 -0.00 0.07 0.04 -0.04 3.95 4.02 2criA20 SER 3 HB3 0.00 -0.01 0.11 -0.04 3.93 4.00 2criA20 GLY 4 H 0.00 0.18 0.16 -0.55 8.43 8.23 2criA20 GLY 4 HA2 0.00 0.22 0.91 -0.51 4.01 4.63 2criA20 GLY 4 HA3 0.00 -0.08 0.38 -0.51 4.01 3.80 2criA20 SER 5 H 0.00 -0.01 0.20 -0.55 8.46 8.10 2criA20 SER 5 HA 0.00 0.24 0.91 -0.75 4.49 4.88 2criA20 SER 5 HB2 0.00 -0.08 0.10 -0.04 3.95 3.94 2criA20 SER 5 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 2criA20 SER 6 H 0.00 -0.07 0.20 -0.55 8.46 8.05 2criA20 SER 6 HA 0.01 0.07 0.44 -0.75 4.49 4.26 2criA20 SER 6 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 2criA20 SER 6 HB3 0.01 -0.00 0.15 -0.04 3.93 4.04 2criA20 GLY 7 H 0.01 0.18 0.16 -0.55 8.43 8.24 2criA20 GLY 7 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 2criA20 GLY 7 HA3 0.00 0.10 0.51 -0.51 4.01 4.11 2criA20 MET 8 H -0.01 0.23 0.17 -0.55 8.47 8.32 2criA20 MET 8 HA 0.04 0.16 0.92 -0.75 4.52 4.88 2criA20 MET 8 HB2 0.13 -0.00 0.16 -0.04 2.15 2.39 2criA20 MET 8 HB3 0.05 -0.02 -0.09 -0.04 2.03 1.93 2criA20 MET 8 HG2 -0.01 -0.08 0.02 -0.04 2.63 2.52 2criA20 MET 8 HG3 -0.12 0.21 -0.28 -0.04 2.56 2.32 2criA20 MET 8 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.03 2criA20 ALA 9 H -0.05 0.11 0.17 -0.55 8.40 8.07 2criA20 ALA 9 HA -0.11 0.19 0.69 -0.75 4.34 4.35 2criA20 ALA 9 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 2criA20 LYS 10 H -0.12 0.16 0.09 -0.55 8.42 7.98 2criA20 LYS 10 HA -0.18 0.18 0.60 -0.75 4.32 4.16 2criA20 LYS 10 HB2 -0.05 -0.02 0.21 -0.04 1.87 1.96 2criA20 LYS 10 HB3 -0.04 0.02 0.23 -0.04 1.79 1.96 2criA20 LYS 10 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 2criA20 LYS 10 HG3 -0.06 0.04 -0.00 -0.04 1.46 1.40 2criA20 LYS 10 HD2 -0.05 -0.03 0.05 -0.04 1.69 1.61 2criA20 LYS 10 HD3 -0.04 0.01 -0.00 -0.04 1.68 1.62 2criA20 LYS 10 HE2 -0.12 -0.03 -0.66 -0.04 2.99 2.13 2criA20 LYS 10 HE3 -0.07 0.09 -0.04 -0.04 2.99 2.93 2criA20 HIS 11 H -0.76 0.45 -0.27 -0.55 8.41 7.29 2criA20 HIS 11 HA 0.01 0.14 0.73 -0.75 4.63 4.76 2criA20 HIS 11 HB2 0.01 0.03 0.04 -0.04 3.26 3.31 2criA20 HIS 11 HB3 0.01 -0.00 0.00 -0.04 3.20 3.16 2criA20 HIS 11 HD2 0.01 -0.02 -0.00 -0.04 6.97 6.91 2criA20 HIS 11 HE1 0.01 -0.01 0.06 -0.04 7.75 7.76 2criA20 GLU 12 H 0.06 0.29 0.08 -0.55 8.60 8.50 2criA20 GLU 12 HA 0.08 0.12 0.71 -0.75 4.29 4.44 2criA20 GLU 12 HB2 0.04 0.01 0.07 -0.04 2.09 2.17 2criA20 GLU 12 HB3 0.04 -0.01 0.02 -0.04 1.99 2.00 2criA20 GLU 12 HG2 0.03 0.06 0.10 -0.04 2.34 2.48 2criA20 GLU 12 HG3 0.04 0.01 0.25 -0.04 2.34 2.60 2criA20 GLN 13 H 0.06 0.36 0.16 -0.55 8.47 8.51 2criA20 GLN 13 HA 0.01 0.15 0.79 -0.75 4.36 4.56 2criA20 GLN 13 HB2 0.03 0.10 -0.15 -0.04 2.15 2.09 2criA20 GLN 13 HB3 0.01 0.00 -0.10 -0.04 2.02 1.89 2criA20 GLN 13 HG2 -0.02 0.01 -0.35 -0.04 2.40 2.01 2criA20 GLN 13 HG3 -0.01 -0.39 0.10 -0.04 2.39 2.04 2criA20 GLN 13 HE21 0.01 -0.04 0.01 -0.04 6.97 6.91 2criA20 GLN 13 HE22 -0.01 -0.07 -0.03 -0.04 7.69 7.54 2criA20 ILE 14 H -0.05 0.11 0.14 -0.55 8.25 7.90 2criA20 ILE 14 HA -0.02 0.21 0.89 -0.75 4.18 4.51 2criA20 ILE 14 HB -0.19 0.02 -0.02 -0.04 1.89 1.66 2criA20 ILE 14 HG12 0.04 0.03 0.11 -0.04 1.49 1.62 2criA20 ILE 14 HG13 -0.46 -0.02 0.00 -0.04 1.21 0.70 2criA20 ILE 14 HG23 -0.30 -0.00 -0.08 -0.04 0.93 0.51 2criA20 ILE 14 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.67 2criA20 LEU 15 H -0.05 -0.01 0.08 -0.55 8.37 7.84 2criA20 LEU 15 HA -0.05 0.20 0.94 -0.75 4.35 4.69 2criA20 LEU 15 HB2 -0.04 -0.06 0.03 -0.04 1.64 1.54 2criA20 LEU 15 HB3 -0.08 0.10 -0.14 -0.04 1.64 1.48 2criA20 LEU 15 HG -0.09 -0.13 -0.19 -0.04 1.64 1.18 2criA20 LEU 15 HD13 -0.01 0.00 -0.16 -0.04 0.93 0.71 2criA20 LEU 15 HD23 -0.07 0.04 -0.07 -0.04 0.89 0.76 2criA20 VAL 16 H -0.04 0.33 0.06 -0.55 8.24 8.04 2criA20 VAL 16 HA -0.04 0.09 0.65 -0.75 4.13 4.08 2criA20 VAL 16 HB -0.03 -0.08 0.10 -0.04 2.12 2.06 2criA20 VAL 16 HG13 -0.04 0.04 -0.11 -0.04 0.97 0.83 2criA20 VAL 16 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.78 2criA20 LEU 17 H -0.03 0.18 0.11 -0.55 8.37 8.09 2criA20 LEU 17 HA -0.05 0.13 0.45 -0.75 4.35 4.13 2criA20 LEU 17 HB2 -0.01 -0.01 0.02 -0.04 1.64 1.60 2criA20 LEU 17 HB3 -0.02 0.09 -0.19 -0.04 1.64 1.48 2criA20 LEU 17 HG -0.02 0.02 -0.11 -0.04 1.64 1.48 2criA20 LEU 17 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.78 2criA20 LEU 17 HD23 0.06 0.01 -0.14 -0.04 0.89 0.78 2criA20 ASP 18 H -0.05 0.44 0.02 -0.55 8.40 8.27 2criA20 ASP 18 HA -0.04 -0.08 0.51 -0.75 4.63 4.27 2criA20 ASP 18 HB2 -0.05 -0.00 -0.12 -0.04 2.71 2.50 2criA20 ASP 18 HB3 -0.04 -0.03 -0.05 -0.04 2.70 2.54 2criA20 PRO 19 HA -0.03 0.09 0.37 -0.51 4.44 4.35 2criA20 PRO 19 HB2 -0.03 -0.08 0.00 -0.04 2.28 2.13 2criA20 PRO 19 HB3 -0.03 -0.01 0.15 -0.04 2.02 2.08 2criA20 PRO 19 HG2 -0.05 0.03 -0.11 -0.04 2.03 1.85 2criA20 PRO 19 HG3 -0.06 -0.06 0.26 -0.04 2.03 2.13 2criA20 PRO 19 HD2 -0.09 0.11 0.33 -0.04 3.68 3.99 2criA20 PRO 19 HD3 -0.07 0.09 0.29 -0.04 3.65 3.91 2criA20 PRO 20 HA -0.02 0.06 0.20 -0.51 4.44 4.17 2criA20 PRO 20 HB2 -0.02 0.00 -0.04 -0.04 2.28 2.17 2criA20 PRO 20 HB3 -0.03 0.17 0.09 -0.04 2.02 2.21 2criA20 PRO 20 HG2 -0.02 -0.06 0.09 -0.04 2.03 2.00 2criA20 PRO 20 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 2criA20 PRO 20 HD2 -0.02 0.03 0.22 -0.04 3.68 3.86 2criA20 PRO 20 HD3 -0.03 0.23 0.27 -0.04 3.65 4.08 2criA20 SER 21 H -0.01 0.03 -0.14 -0.55 8.46 7.80 2criA20 SER 21 HA 0.00 0.10 0.45 -0.75 4.49 4.29 2criA20 SER 21 HB2 -0.00 -0.07 0.16 -0.04 3.95 4.00 2criA20 SER 21 HB3 0.01 0.03 0.02 -0.04 3.93 3.95 2criA20 ASP 22 H -0.00 0.10 0.04 -0.55 8.40 7.99 2criA20 ASP 22 HA 0.00 0.16 0.75 -0.75 4.63 4.80 2criA20 ASP 22 HB2 0.02 -0.10 -0.12 -0.04 2.71 2.47 2criA20 ASP 22 HB3 0.02 0.23 0.08 -0.04 2.70 2.99 2criA20 LEU 23 H 0.00 0.53 0.19 -0.55 8.37 8.54 2criA20 LEU 23 HA -0.05 0.14 0.88 -0.75 4.35 4.57 2criA20 LEU 23 HB2 -0.11 0.03 -0.05 -0.04 1.64 1.47 2criA20 LEU 23 HB3 0.08 -0.08 0.10 -0.04 1.64 1.70 2criA20 LEU 23 HG -0.29 0.11 -0.17 -0.04 1.64 1.25 2criA20 LEU 23 HD13 -0.15 0.01 -0.02 -0.04 0.93 0.73 2criA20 LEU 23 HD23 -0.10 -0.01 -0.16 -0.04 0.89 0.58 2criA20 LYS 24 H -0.03 0.19 0.17 -0.55 8.42 8.20 2criA20 LYS 24 HA 0.16 0.08 0.63 -0.75 4.32 4.43 2criA20 LYS 24 HB2 -0.01 0.01 0.08 -0.04 1.87 1.91 2criA20 LYS 24 HB3 0.05 -0.01 -0.05 -0.04 1.79 1.74 2criA20 LYS 24 HG2 0.06 -0.01 -0.07 -0.04 1.46 1.40 2criA20 LYS 24 HG3 0.04 -0.02 -0.14 -0.04 1.46 1.30 2criA20 LYS 24 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 2criA20 LYS 24 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 2criA20 LYS 24 HE2 0.04 -0.00 -0.06 -0.04 2.99 2.92 2criA20 LYS 24 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2criA20 PHE 25 H 0.30 0.22 0.15 -0.55 8.34 8.46 2criA20 PHE 25 HA 0.03 0.15 0.90 -0.75 4.62 4.95 2criA20 PHE 25 HB2 0.20 0.04 0.20 -0.04 3.15 3.55 2criA20 PHE 25 HB3 0.23 0.07 -0.06 -0.04 3.06 3.26 2criA20 PHE 25 HD2 -0.01 0.05 -0.25 -0.04 7.28 7.02 2criA20 PHE 25 HE2 -0.12 0.05 -0.09 -0.04 7.38 7.17 2criA20 PHE 25 HZ -0.06 -0.06 -0.13 -0.04 7.32 7.03 2criA20 LYS 26 H -0.00 0.16 0.05 -0.55 8.42 8.07 2criA20 LYS 26 HA -0.02 -0.07 0.44 -0.75 4.32 3.92 2criA20 LYS 26 HB2 -0.03 -0.08 0.05 -0.04 1.87 1.77 2criA20 LYS 26 HB3 -0.03 0.02 0.17 -0.04 1.79 1.91 2criA20 LYS 26 HG2 -0.04 -0.07 -0.02 -0.04 1.46 1.30 2criA20 LYS 26 HG3 -0.06 0.40 -0.24 -0.04 1.46 1.52 2criA20 LYS 26 HD2 -0.07 -0.08 -0.08 -0.04 1.69 1.42 2criA20 LYS 26 HD3 -0.04 -0.06 -0.06 -0.04 1.68 1.48 2criA20 LYS 26 HE2 -0.08 0.19 -0.21 -0.04 2.99 2.85 2criA20 LYS 26 HE3 -0.07 -0.12 -0.13 -0.04 2.99 2.63 2criA20 GLY 27 H -0.22 0.04 0.01 -0.55 8.43 7.72 2criA20 GLY 27 HA2 -0.35 0.26 0.26 -0.51 4.01 3.67 2criA20 GLY 27 HA3 -0.61 -0.16 0.49 -0.51 4.01 3.22 2criA20 PRO 28 HA -0.40 0.08 0.43 -0.51 4.44 4.04 2criA20 PRO 28 HB2 -0.09 -0.14 0.12 -0.04 2.28 2.14 2criA20 PRO 28 HB3 -0.12 0.14 0.16 -0.04 2.02 2.15 2criA20 PRO 28 HG2 -0.05 -0.03 0.04 -0.04 2.03 1.95 2criA20 PRO 28 HG3 -0.06 0.06 0.10 -0.04 2.03 2.08 2criA20 PRO 28 HD2 -0.06 0.16 0.31 -0.04 3.68 4.05 2criA20 PRO 28 HD3 -0.08 0.05 0.22 -0.04 3.65 3.79 2criA20 PHE 29 H -0.20 0.17 0.15 -0.55 8.34 7.91 2criA20 PHE 29 HA -0.06 0.35 0.85 -0.75 4.62 5.01 2criA20 PHE 29 HB2 -0.21 -0.01 0.16 -0.04 3.15 3.05 2criA20 PHE 29 HB3 -0.28 -0.03 0.28 -0.04 3.06 2.98 2criA20 PHE 29 HD2 -0.23 0.06 -0.04 -0.04 7.28 7.03 2criA20 PHE 29 HE2 -0.61 0.02 -0.20 -0.04 7.38 6.56 2criA20 PHE 29 HZ -0.02 -0.27 -0.19 -0.04 7.32 6.80 2criA20 THR 30 H 0.01 0.05 -0.32 -0.55 8.28 7.47 2criA20 THR 30 HA 0.03 0.15 0.64 -0.75 4.39 4.46 2criA20 THR 30 HB -0.00 -0.03 0.06 -0.04 4.32 4.31 2criA20 THR 30 HG23 -0.01 -0.00 -0.10 -0.04 1.22 1.07 2criA20 ASP 31 H 0.04 0.15 -0.19 -0.55 8.40 7.86 2criA20 ASP 31 HA 0.04 0.17 0.77 -0.75 4.63 4.86 2criA20 ASP 31 HB2 0.01 -0.06 -0.19 -0.04 2.71 2.43 2criA20 ASP 31 HB3 0.02 0.10 -0.11 -0.04 2.70 2.67 2criA20 VAL 32 H 0.03 0.06 0.11 -0.55 8.24 7.89 2criA20 VAL 32 HA 0.06 0.22 0.46 -0.75 4.13 4.11 2criA20 VAL 32 HB 0.03 -0.06 0.11 -0.04 2.12 2.16 2criA20 VAL 32 HG13 0.03 -0.01 -0.33 -0.04 0.97 0.62 2criA20 VAL 32 HG23 0.03 -0.00 0.02 -0.04 0.95 0.96 2criA20 VAL 33 H 0.10 0.79 0.37 -0.55 8.24 8.94 2criA20 VAL 33 HA 0.07 0.10 0.87 -0.75 4.13 4.41 2criA20 VAL 33 HB 0.27 -0.04 0.18 -0.04 2.12 2.49 2criA20 VAL 33 HG13 0.19 -0.02 -0.23 -0.04 0.97 0.87 2criA20 VAL 33 HG23 0.16 0.04 -0.03 -0.04 0.95 1.09 2criA20 THR 34 H 0.03 0.20 0.14 -0.55 8.28 8.10 2criA20 THR 34 HA 0.04 0.20 0.72 -0.75 4.39 4.58 2criA20 THR 34 HB -0.01 -0.02 0.07 -0.04 4.32 4.32 2criA20 THR 34 HG23 0.00 0.01 -0.18 -0.04 1.22 1.01 2criA20 THR 35 H -0.02 0.60 0.28 -0.55 8.28 8.59 2criA20 THR 35 HA -0.24 0.14 0.94 -0.75 4.39 4.47 2criA20 THR 35 HB -0.49 0.03 0.11 -0.04 4.32 3.93 2criA20 THR 35 HG23 -0.54 -0.03 -0.18 -0.04 1.22 0.43 2criA20 ASN 36 H -0.17 0.16 0.19 -0.55 8.53 8.16 2criA20 ASN 36 HA -0.06 0.41 0.95 -0.75 4.76 5.31 2criA20 ASN 36 HB2 -0.08 -0.03 0.18 -0.04 2.88 2.91 2criA20 ASN 36 HB3 -0.05 -0.03 -0.01 -0.04 2.79 2.65 2criA20 ASN 36 HD21 -0.03 0.08 -0.12 -0.04 7.03 6.93 2criA20 ASN 36 HD22 -0.03 -0.02 -0.12 -0.04 7.74 7.52 2criA20 LEU 37 H -0.04 0.50 0.22 -0.55 8.37 8.51 2criA20 LEU 37 HA -0.08 0.30 1.05 -0.75 4.35 4.87 2criA20 LEU 37 HB2 -0.05 -0.03 -0.11 -0.04 1.64 1.41 2criA20 LEU 37 HB3 0.00 -0.06 0.10 -0.04 1.64 1.64 2criA20 LEU 37 HG -0.10 -0.00 -0.11 -0.04 1.64 1.38 2criA20 LEU 37 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.68 2criA20 LEU 37 HD23 -0.05 0.07 -0.27 -0.04 0.89 0.60 2criA20 LYS 38 H -0.06 0.37 0.17 -0.55 8.42 8.35 2criA20 LYS 38 HA -0.05 0.26 0.54 -0.75 4.32 4.32 2criA20 LYS 38 HB2 -0.05 0.07 0.07 -0.04 1.87 1.92 2criA20 LYS 38 HB3 -0.05 -0.05 -0.14 -0.04 1.79 1.51 2criA20 LYS 38 HG2 -0.03 -0.03 -0.27 -0.04 1.46 1.08 2criA20 LYS 38 HG3 -0.04 -0.02 -0.14 -0.04 1.46 1.23 2criA20 LYS 38 HD2 -0.03 -0.01 -0.11 -0.04 1.69 1.50 2criA20 LYS 38 HD3 -0.03 -0.01 -0.11 -0.04 1.68 1.49 2criA20 LYS 38 HE2 -0.04 0.06 -0.06 -0.04 2.99 2.91 2criA20 LYS 38 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 2criA20 LEU 39 H -0.09 0.16 0.17 -0.55 8.37 8.06 2criA20 LEU 39 HA -0.11 0.17 0.83 -0.75 4.35 4.49 2criA20 LEU 39 HB2 -0.30 -0.08 0.13 -0.04 1.64 1.35 2criA20 LEU 39 HB3 -0.30 0.02 -0.09 -0.04 1.64 1.22 2criA20 LEU 39 HG -0.15 0.12 -0.57 -0.04 1.64 0.99 2criA20 LEU 39 HD13 -0.69 -0.01 -0.18 -0.04 0.93 -0.00 2criA20 LEU 39 HD23 -0.11 0.01 -0.17 -0.04 0.89 0.58 2criA20 GLN 40 H -0.07 0.55 0.10 -0.55 8.47 8.51 2criA20 GLN 40 HA -0.05 0.23 0.68 -0.75 4.36 4.47 2criA20 GLN 40 HB2 -0.04 -0.02 0.01 -0.04 2.15 2.06 2criA20 GLN 40 HB3 -0.04 -0.01 0.05 -0.04 2.02 1.98 2criA20 GLN 40 HG2 -0.02 -0.05 -0.10 -0.04 2.40 2.18 2criA20 GLN 40 HG3 -0.02 -0.02 -0.12 -0.04 2.39 2.18 2criA20 GLN 40 HE21 -0.02 -0.01 -0.10 -0.04 6.97 6.80 2criA20 GLN 40 HE22 -0.01 -0.01 -0.07 -0.04 7.69 7.56 2criA20 ASN 41 H -0.02 0.20 0.16 -0.55 8.53 8.31 2criA20 ASN 41 HA -0.03 0.17 0.98 -0.75 4.76 5.13 2criA20 ASN 41 HB2 -0.03 0.07 -0.12 -0.04 2.88 2.76 2criA20 ASN 41 HB3 0.00 -0.14 0.30 -0.04 2.79 2.91 2criA20 ASN 41 HD21 0.04 0.31 -0.51 -0.04 7.03 6.83 2criA20 ASN 41 HD22 0.07 0.15 -0.18 -0.04 7.74 7.74 2criA20 PRO 42 HA 0.01 0.06 0.49 -0.51 4.44 4.49 2criA20 PRO 42 HB2 0.02 0.01 0.00 -0.04 2.28 2.28 2criA20 PRO 42 HB3 0.00 -0.02 0.09 -0.04 2.02 2.06 2criA20 PRO 42 HG2 0.02 -0.02 0.22 -0.04 2.03 2.22 2criA20 PRO 42 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 2criA20 PRO 42 HD2 -0.01 0.22 0.41 -0.04 3.68 4.25 2criA20 PRO 42 HD3 -0.02 -0.02 0.07 -0.04 3.65 3.63 2criA20 SER 43 H 0.06 0.12 -0.01 -0.55 8.46 8.08 2criA20 SER 43 HA 0.10 0.05 0.33 -0.75 4.49 4.22 2criA20 SER 43 HB2 0.31 -0.11 0.16 -0.04 3.95 4.26 2criA20 SER 43 HB3 0.27 0.05 0.12 -0.04 3.93 4.32 2criA20 ASP 44 H 0.07 0.09 0.12 -0.55 8.40 8.13 2criA20 ASP 44 HA 0.04 0.28 0.81 -0.75 4.63 5.00 2criA20 ASP 44 HB2 0.01 -0.04 0.09 -0.04 2.71 2.72 2criA20 ASP 44 HB3 0.01 0.02 0.17 -0.04 2.70 2.87 2criA20 ARG 45 H 0.12 0.13 -0.13 -0.55 8.46 8.03 2criA20 ARG 45 HA 0.04 0.17 0.81 -0.75 4.34 4.60 2criA20 ARG 45 HB2 0.02 0.06 0.08 -0.04 1.90 2.02 2criA20 ARG 45 HB3 -0.02 0.01 -0.14 -0.04 1.80 1.60 2criA20 ARG 45 HG2 0.17 -0.16 0.02 -0.04 1.67 1.67 2criA20 ARG 45 HG3 0.26 0.15 -0.18 -0.04 1.67 1.86 2criA20 ARG 45 HD2 -1.10 -0.03 -0.01 -0.04 3.22 2.03 2criA20 ARG 45 HD3 -0.30 0.07 -0.02 -0.04 3.22 2.93 2criA20 LYS 46 H 0.06 0.11 0.11 -0.55 8.42 8.14 2criA20 LYS 46 HA 0.07 0.21 0.33 -0.75 4.32 4.17 2criA20 LYS 46 HB2 0.05 0.01 0.10 -0.04 1.87 1.98 2criA20 LYS 46 HB3 0.06 -0.02 -0.12 -0.04 1.79 1.66 2criA20 LYS 46 HG2 0.05 0.04 -0.14 -0.04 1.46 1.37 2criA20 LYS 46 HG3 0.04 -0.01 0.01 -0.04 1.46 1.47 2criA20 LYS 46 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 2criA20 LYS 46 HD3 0.04 -0.02 -0.11 -0.04 1.68 1.55 2criA20 LYS 46 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.92 2criA20 LYS 46 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2criA20 VAL 47 H 0.09 0.41 0.21 -0.55 8.24 8.40 2criA20 VAL 47 HA 0.06 0.01 0.91 -0.75 4.13 4.35 2criA20 VAL 47 HB 0.00 0.03 0.01 -0.04 2.12 2.12 2criA20 VAL 47 HG13 -0.15 0.00 -0.37 -0.04 0.97 0.41 2criA20 VAL 47 HG23 -0.07 0.03 -0.25 -0.04 0.95 0.62 2criA20 CYS 48 H -0.04 0.58 0.12 -0.55 8.50 8.62 2criA20 CYS 48 HA 0.17 0.17 0.81 -0.75 4.58 4.98 2criA20 CYS 48 HB2 -0.42 0.23 0.14 -0.04 2.97 2.88 2criA20 CYS 48 HB3 -0.10 -0.04 0.01 -0.04 2.97 2.80 2criA20 PHE 49 H 0.25 0.47 0.30 -0.55 8.34 8.82 2criA20 PHE 49 HA 0.40 0.21 0.82 -0.75 4.62 5.30 2criA20 PHE 49 HB2 0.11 0.14 0.04 -0.04 3.15 3.40 2criA20 PHE 49 HB3 0.11 -0.03 -0.28 -0.04 3.06 2.81 2criA20 PHE 49 HD2 0.08 0.04 -0.28 -0.04 7.28 7.08 2criA20 PHE 49 HE2 0.06 0.00 -0.39 -0.04 7.38 7.01 2criA20 PHE 49 HZ 0.05 0.01 -0.27 -0.04 7.32 7.07 2criA20 LYS 50 H 0.06 0.36 0.19 -0.55 8.42 8.47 2criA20 LYS 50 HA -0.37 0.18 1.07 -0.75 4.32 4.44 2criA20 LYS 50 HB2 -1.15 -0.04 0.06 -0.04 1.87 0.70 2criA20 LYS 50 HB3 -0.60 0.07 -0.04 -0.04 1.79 1.19 2criA20 LYS 50 HG2 -0.62 0.06 0.10 -0.04 1.46 0.96 2criA20 LYS 50 HG3 -1.39 -0.08 -0.17 -0.04 1.46 -0.22 2criA20 LYS 50 HD2 -2.78 -0.01 -0.07 -0.04 1.69 -1.21 2criA20 LYS 50 HD3 -0.91 0.05 -0.04 -0.04 1.68 0.74 2criA20 LYS 50 HE2 -0.46 0.04 -0.03 -0.04 2.99 2.50 2criA20 LYS 50 HE3 -0.75 -0.07 -0.08 -0.04 2.99 2.05 2criA20 VAL 51 H -0.18 0.55 0.26 -0.55 8.24 8.31 2criA20 VAL 51 HA -0.05 0.16 1.03 -0.75 4.13 4.51 2criA20 VAL 51 HB 0.02 -0.00 0.13 -0.04 2.12 2.23 2criA20 VAL 51 HG13 0.22 -0.00 -0.08 -0.04 0.97 1.07 2criA20 VAL 51 HG23 0.17 -0.01 -0.28 -0.04 0.95 0.79 2criA20 LYS 52 H -0.29 0.46 0.29 -0.55 8.42 8.32 2criA20 LYS 52 HA -0.20 0.10 0.83 -0.75 4.32 4.30 2criA20 LYS 52 HB2 -0.17 0.01 -0.00 -0.04 1.87 1.66 2criA20 LYS 52 HB3 -0.19 0.05 -0.09 -0.04 1.79 1.52 2criA20 LYS 52 HG2 -0.21 0.11 0.13 -0.04 1.46 1.44 2criA20 LYS 52 HG3 -0.16 -0.02 -0.08 -0.04 1.46 1.16 2criA20 LYS 52 HD2 -0.24 -0.13 -0.61 -0.04 1.69 0.67 2criA20 LYS 52 HD3 -0.18 0.00 -0.11 -0.04 1.68 1.35 2criA20 LYS 52 HE2 -0.20 0.01 -0.10 -0.04 2.99 2.66 2criA20 LYS 52 HE3 -0.31 0.02 -0.15 -0.04 2.99 2.51 2criA20 THR 53 H -0.20 0.22 0.21 -0.55 8.28 7.96 2criA20 THR 53 HA -0.33 0.22 1.02 -0.75 4.39 4.55 2criA20 THR 53 HB -0.59 0.06 -0.06 -0.04 4.32 3.68 2criA20 THR 53 HG23 -0.09 0.03 -0.22 -0.04 1.22 0.90 2criA20 THR 54 H -0.14 0.42 0.30 -0.55 8.28 8.31 2criA20 THR 54 HA -0.08 0.14 0.63 -0.75 4.39 4.32 2criA20 THR 54 HB -0.05 0.04 0.21 -0.04 4.32 4.48 2criA20 THR 54 HG23 -0.07 0.03 0.08 -0.04 1.22 1.22 2criA20 ALA 55 H -0.16 0.03 -0.27 -0.55 8.40 7.45 2criA20 ALA 55 HA -0.08 0.24 0.92 -0.75 4.34 4.67 2criA20 ALA 55 HB3 -0.20 0.01 0.08 -0.04 1.41 1.26 2criA20 PRO 56 HA 0.03 0.24 0.55 -0.51 4.44 4.75 2criA20 PRO 56 HB2 -0.02 0.06 0.01 -0.04 2.28 2.29 2criA20 PRO 56 HB3 -0.04 0.03 0.15 -0.04 2.02 2.12 2criA20 PRO 56 HG2 -0.03 -0.05 0.10 -0.04 2.03 2.01 2criA20 PRO 56 HG3 -0.05 0.10 0.08 -0.04 2.03 2.12 2criA20 PRO 56 HD2 -0.05 0.23 -0.09 -0.04 3.68 3.73 2criA20 PRO 56 HD3 -0.08 0.29 -0.39 -0.04 3.65 3.44 2criA20 ARG 57 H -0.02 0.16 -0.05 -0.55 8.46 8.00 2criA20 ARG 57 HA -0.00 0.09 0.32 -0.75 4.34 4.00 2criA20 ARG 57 HB2 -0.02 -0.02 0.01 -0.04 1.90 1.83 2criA20 ARG 57 HB3 -0.01 0.03 0.05 -0.04 1.80 1.83 2criA20 ARG 57 HG2 -0.02 -0.04 0.07 -0.04 1.67 1.64 2criA20 ARG 57 HG3 -0.02 0.01 0.04 -0.04 1.67 1.66 2criA20 ARG 57 HD2 -0.01 0.03 0.00 -0.04 3.22 3.20 2criA20 ARG 57 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2criA20 ARG 58 H 0.03 -0.04 -0.97 -0.55 8.46 6.92 2criA20 ARG 58 HA -0.01 0.19 0.85 -0.75 4.34 4.62 2criA20 ARG 58 HB2 0.01 -0.02 -0.03 -0.04 1.90 1.82 2criA20 ARG 58 HB3 -0.03 0.03 -0.05 -0.04 1.80 1.71 2criA20 ARG 58 HG2 -0.12 0.08 -0.09 -0.04 1.67 1.50 2criA20 ARG 58 HG3 -0.09 -0.09 -0.25 -0.04 1.67 1.20 2criA20 ARG 58 HD2 -0.27 -0.04 -0.08 -0.04 3.22 2.80 2criA20 ARG 58 HD3 -0.68 0.04 -0.09 -0.04 3.22 2.45 2criA20 TYR 59 H 0.19 0.17 0.08 -0.55 8.29 8.18 2criA20 TYR 59 HA 0.01 0.18 0.96 -0.75 4.56 4.95 2criA20 TYR 59 HB2 0.00 0.08 0.11 -0.04 3.06 3.21 2criA20 TYR 59 HB3 0.10 -0.06 -0.11 -0.04 2.98 2.86 2criA20 TYR 59 HD2 -0.00 -0.08 -0.28 -0.04 7.15 6.75 2criA20 TYR 59 HE2 -0.33 -0.01 -0.13 -0.04 6.85 6.34 2criA20 CYS 60 H 0.03 0.77 0.18 -0.55 8.50 8.94 2criA20 CYS 60 HA 0.07 0.16 0.97 -0.75 4.58 5.02 2criA20 CYS 60 HB2 0.03 0.14 0.18 -0.04 2.97 3.28 2criA20 CYS 60 HB3 0.04 -0.08 0.06 -0.04 2.97 2.95 2criA20 VAL 61 H 0.10 0.20 0.00 -0.55 8.24 8.00 2criA20 VAL 61 HA 0.12 0.10 0.71 -0.75 4.13 4.31 2criA20 VAL 61 HB 0.11 -0.01 0.07 -0.04 2.12 2.25 2criA20 VAL 61 HG13 0.18 0.02 -0.19 -0.04 0.97 0.93 2criA20 VAL 61 HG23 0.33 -0.01 -0.17 -0.04 0.95 1.06 2criA20 ARG 62 H 0.07 0.76 0.27 -0.55 8.46 9.01 2criA20 ARG 62 HA 0.04 -0.13 0.67 -0.75 4.34 4.17 2criA20 ARG 62 HB2 0.04 0.10 0.10 -0.04 1.90 2.09 2criA20 ARG 62 HB3 0.03 -0.04 0.01 -0.04 1.80 1.77 2criA20 ARG 62 HG2 0.03 0.09 -0.43 -0.04 1.67 1.32 2criA20 ARG 62 HG3 0.02 -0.02 -0.08 -0.04 1.67 1.56 2criA20 ARG 62 HD2 0.02 -0.12 0.17 -0.04 3.22 3.25 2criA20 ARG 62 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 2criA20 PRO 63 HA 0.03 0.07 0.42 -0.51 4.44 4.45 2criA20 PRO 63 HB2 0.01 0.02 0.04 -0.04 2.28 2.32 2criA20 PRO 63 HB3 0.03 0.04 0.16 -0.04 2.02 2.21 2criA20 PRO 63 HG2 0.16 0.02 -0.07 -0.04 2.03 2.10 2criA20 PRO 63 HG3 0.10 0.05 0.05 -0.04 2.03 2.19 2criA20 PRO 63 HD2 0.10 0.06 0.34 -0.04 3.68 4.15 2criA20 PRO 63 HD3 0.06 0.11 0.25 -0.04 3.65 4.03 2criA20 ASN 64 H -0.01 0.12 0.21 -0.55 8.53 8.29 2criA20 ASN 64 HA 0.01 0.19 0.73 -0.75 4.76 4.94 2criA20 ASN 64 HB2 -0.06 0.03 0.26 -0.04 2.88 3.06 2criA20 ASN 64 HB3 -0.01 0.24 0.19 -0.04 2.79 3.17 2criA20 ASN 64 HD21 -0.10 0.01 -0.04 -0.04 7.03 6.86 2criA20 ASN 64 HD22 -0.06 -0.04 -0.01 -0.04 7.74 7.58 2criA20 SER 65 H -0.09 0.08 -0.08 -0.55 8.46 7.82 2criA20 SER 65 HA -0.47 0.25 0.55 -0.75 4.49 4.05 2criA20 SER 65 HB2 -0.14 -0.02 0.08 -0.04 3.95 3.82 2criA20 SER 65 HB3 -0.24 0.18 0.11 -0.04 3.93 3.94 2criA20 GLY 66 H -0.54 0.49 0.28 -0.55 8.43 8.12 2criA20 GLY 66 HA2 -0.03 0.01 0.33 -0.51 4.01 3.82 2criA20 GLY 66 HA3 -0.05 0.10 0.46 -0.51 4.01 4.01 2criA20 ILE 67 H 0.13 0.21 0.15 -0.55 8.25 8.19 2criA20 ILE 67 HA 0.25 0.28 1.00 -0.75 4.18 4.96 2criA20 ILE 67 HB 0.09 -0.02 -0.01 -0.04 1.89 1.91 2criA20 ILE 67 HG12 0.06 0.03 -0.22 -0.04 1.49 1.32 2criA20 ILE 67 HG13 0.07 -0.15 -0.52 -0.04 1.21 0.57 2criA20 ILE 67 HG23 0.09 0.02 -0.20 -0.04 0.93 0.80 2criA20 ILE 67 HD13 0.03 0.00 -0.13 -0.04 0.88 0.75 2criA20 ILE 68 H 0.22 0.62 0.22 -0.55 8.25 8.76 2criA20 ILE 68 HA 0.09 0.09 0.82 -0.75 4.18 4.43 2criA20 ILE 68 HB 0.01 -0.02 0.06 -0.04 1.89 1.90 2criA20 ILE 68 HG12 -0.19 -0.01 -0.15 -0.04 1.49 1.10 2criA20 ILE 68 HG13 -0.02 -0.06 -0.21 -0.04 1.21 0.88 2criA20 ILE 68 HG23 -0.04 0.07 -0.19 -0.04 0.93 0.72 2criA20 ILE 68 HD13 -0.56 0.02 -0.16 -0.04 0.88 0.15 2criA20 ASP 69 H 0.05 0.12 0.04 -0.55 8.40 8.05 2criA20 ASP 69 HA 0.04 0.02 0.26 -0.75 4.63 4.20 2criA20 ASP 69 HB2 0.02 -0.05 -0.05 -0.04 2.71 2.60 2criA20 ASP 69 HB3 0.02 0.13 -0.16 -0.04 2.70 2.65 2criA20 PRO 70 HA 0.04 0.08 0.19 -0.51 4.44 4.24 2criA20 PRO 70 HB2 0.03 0.09 -0.14 -0.04 2.28 2.23 2criA20 PRO 70 HB3 0.05 -0.14 -0.64 -0.04 2.02 1.24 2criA20 PRO 70 HG2 0.02 0.06 0.04 -0.04 2.03 2.11 2criA20 PRO 70 HG3 0.03 0.01 -0.07 -0.04 2.03 1.96 2criA20 PRO 70 HD2 0.03 0.07 0.07 -0.04 3.68 3.81 2criA20 PRO 70 HD3 0.04 0.04 0.00 -0.04 3.65 3.70 2criA20 GLY 71 H 0.02 0.20 0.26 -0.55 8.43 8.36 2criA20 GLY 71 HA2 0.01 0.21 0.46 -0.51 4.01 4.18 2criA20 GLY 71 HA3 0.01 0.04 0.66 -0.51 4.01 4.21 2criA20 SER 72 H -0.00 0.23 0.20 -0.55 8.46 8.34 2criA20 SER 72 HA -0.00 0.10 0.56 -0.75 4.49 4.39 2criA20 SER 72 HB2 0.01 -0.01 -0.27 -0.04 3.95 3.64 2criA20 SER 72 HB3 0.00 -0.03 -0.03 -0.04 3.93 3.83 2criA20 ILE 73 H -0.01 0.18 0.11 -0.55 8.25 7.98 2criA20 ILE 73 HA -0.04 0.40 0.85 -0.75 4.18 4.63 2criA20 ILE 73 HB -0.02 -0.01 0.05 -0.04 1.89 1.87 2criA20 ILE 73 HG12 -0.03 0.02 -0.21 -0.04 1.49 1.23 2criA20 ILE 73 HG13 -0.02 -0.07 -0.30 -0.04 1.21 0.77 2criA20 ILE 73 HG23 -0.04 -0.01 -0.31 -0.04 0.93 0.53 2criA20 ILE 73 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.73 2criA20 VAL 74 H -0.07 0.45 0.20 -0.55 8.24 8.26 2criA20 VAL 74 HA -0.01 0.15 0.94 -0.75 4.13 4.45 2criA20 VAL 74 HB -0.11 0.03 0.08 -0.04 2.12 2.08 2criA20 VAL 74 HG13 0.06 0.00 -0.16 -0.04 0.97 0.83 2criA20 VAL 74 HG23 0.01 -0.00 -0.15 -0.04 0.95 0.77 2criA20 THR 75 H -0.00 0.17 0.10 -0.55 8.28 8.01 2criA20 THR 75 HA -0.02 0.13 0.57 -0.75 4.39 4.32 2criA20 THR 75 HB -0.00 0.00 0.08 -0.04 4.32 4.36 2criA20 THR 75 HG23 -0.02 0.03 -0.14 -0.04 1.22 1.04 2criA20 VAL 76 H 0.00 0.45 0.14 -0.55 8.24 8.28 2criA20 VAL 76 HA 0.06 0.17 0.82 -0.75 4.13 4.43 2criA20 VAL 76 HB 0.07 -0.05 0.02 -0.04 2.12 2.12 2criA20 VAL 76 HG13 0.13 0.01 -0.32 -0.04 0.97 0.75 2criA20 VAL 76 HG23 0.13 0.04 -0.16 -0.04 0.95 0.92 2criA20 SER 77 H 0.05 0.65 0.29 -0.55 8.46 8.91 2criA20 SER 77 HA 0.01 0.20 0.93 -0.75 4.49 4.87 2criA20 SER 77 HB2 0.02 -0.02 0.11 -0.04 3.95 4.03 2criA20 SER 77 HB3 0.03 -0.02 0.28 -0.04 3.93 4.18 2criA20 VAL 78 H 0.01 0.83 0.25 -0.55 8.24 8.78 2criA20 VAL 78 HA 0.10 0.11 0.79 -0.75 4.13 4.38 2criA20 VAL 78 HB 0.07 -0.05 0.18 -0.04 2.12 2.28 2criA20 VAL 78 HG13 0.29 0.00 -0.24 -0.04 0.97 0.99 2criA20 VAL 78 HG23 0.07 -0.02 -0.20 -0.04 0.95 0.77 2criA20 MET 79 H 0.06 0.72 0.27 -0.55 8.47 8.97 2criA20 MET 79 HA 0.04 0.03 0.47 -0.75 4.52 4.32 2criA20 MET 79 HB2 0.03 0.07 0.24 -0.04 2.15 2.44 2criA20 MET 79 HB3 0.02 -0.04 -0.06 -0.04 2.03 1.92 2criA20 MET 79 HG2 0.02 -0.04 -0.03 -0.04 2.63 2.54 2criA20 MET 79 HG3 0.03 -0.04 -0.10 -0.04 2.56 2.40 2criA20 MET 79 HE3 0.03 -0.04 -0.07 -0.04 2.10 1.97 2criA20 LEU 80 H 0.06 0.69 0.28 -0.55 8.37 8.86 2criA20 LEU 80 HA -0.25 0.17 1.02 -0.75 4.35 4.54 2criA20 LEU 80 HB2 -0.37 -0.06 -0.00 -0.04 1.64 1.16 2criA20 LEU 80 HB3 0.11 0.12 0.27 -0.04 1.64 2.10 2criA20 LEU 80 HG -0.47 -0.09 -0.08 -0.04 1.64 0.96 2criA20 LEU 80 HD13 0.13 0.04 -0.25 -0.04 0.93 0.82 2criA20 LEU 80 HD23 -0.52 -0.01 -0.04 -0.04 0.89 0.28 2criA20 GLN 81 H -0.06 0.48 0.22 -0.55 8.47 8.56 2criA20 GLN 81 HA 0.04 -0.03 0.45 -0.75 4.36 4.06 2criA20 GLN 81 HB2 -0.00 0.09 0.17 -0.04 2.15 2.37 2criA20 GLN 81 HB3 0.03 0.08 -0.01 -0.04 2.02 2.09 2criA20 GLN 81 HG2 0.01 0.02 0.00 -0.04 2.40 2.39 2criA20 GLN 81 HG3 0.02 -0.05 0.01 -0.04 2.39 2.34 2criA20 GLN 81 HE21 0.02 -0.03 -0.07 -0.04 6.97 6.85 2criA20 GLN 81 HE22 0.02 -0.03 -0.16 -0.04 7.69 7.48 2criA20 PRO 82 HA 0.14 0.04 0.40 -0.51 4.44 4.52 2criA20 PRO 82 HB2 0.06 0.07 -0.14 -0.04 2.28 2.24 2criA20 PRO 82 HB3 0.09 -0.06 -0.59 -0.04 2.02 1.42 2criA20 PRO 82 HG2 0.06 -0.00 -0.06 -0.04 2.03 1.98 2criA20 PRO 82 HG3 0.05 -0.05 -0.30 -0.04 2.03 1.68 2criA20 PRO 82 HD2 0.05 0.04 0.11 -0.04 3.68 3.84 2criA20 PRO 82 HD3 0.06 0.08 -0.27 -0.04 3.65 3.48 2criA20 PHE 83 H -0.08 0.28 0.26 -0.55 8.34 8.25 2criA20 PHE 83 HA -0.03 0.10 0.51 -0.75 4.62 4.44 2criA20 PHE 83 HB2 -0.06 -0.11 0.07 -0.04 3.15 3.01 2criA20 PHE 83 HB3 -0.07 0.19 -0.32 -0.04 3.06 2.82 2criA20 PHE 83 HD2 -0.18 0.08 -0.16 -0.04 7.28 6.99 2criA20 PHE 83 HE2 -0.71 0.01 -0.12 -0.04 7.38 6.51 2criA20 PHE 83 HZ -1.24 -0.03 -0.11 -0.04 7.32 5.90 2criA20 ASP 84 H 0.12 0.15 0.07 -0.55 8.40 8.19 2criA20 ASP 84 HA -0.12 0.08 0.46 -0.75 4.63 4.30 2criA20 ASP 84 HB2 0.02 -0.01 0.19 -0.04 2.71 2.86 2criA20 ASP 84 HB3 -0.03 0.02 0.04 -0.04 2.70 2.69 2criA20 TYR 85 H -0.32 0.34 0.30 -0.55 8.29 8.06 2criA20 TYR 85 HA -0.77 0.02 0.38 -0.75 4.56 3.43 2criA20 TYR 85 HB2 -0.96 0.05 0.07 -0.04 3.06 2.18 2criA20 TYR 85 HB3 -0.15 -0.03 0.20 -0.04 2.98 2.95 2criA20 TYR 85 HD2 -0.22 -0.01 -0.06 -0.04 7.15 6.82 2criA20 TYR 85 HE2 0.17 -0.02 -0.06 -0.04 6.85 6.90 2criA20 ASP 86 H -0.22 0.23 0.16 -0.55 8.40 8.02 2criA20 ASP 86 HA -0.31 0.21 0.95 -0.75 4.63 4.73 2criA20 ASP 86 HB2 -0.09 -0.14 0.04 -0.04 2.71 2.48 2criA20 ASP 86 HB3 -0.10 0.04 -0.04 -0.04 2.70 2.56 2criA20 PRO 87 HA -0.15 0.10 0.39 -0.51 4.44 4.27 2criA20 PRO 87 HB2 -0.05 0.05 -0.03 -0.04 2.28 2.21 2criA20 PRO 87 HB3 -0.13 0.04 0.06 -0.04 2.02 1.95 2criA20 PRO 87 HG2 -0.13 -0.02 0.08 -0.04 2.03 1.93 2criA20 PRO 87 HG3 -0.15 0.07 0.05 -0.04 2.03 1.96 2criA20 PRO 87 HD2 -0.29 0.08 0.25 -0.04 3.68 3.68 2criA20 PRO 87 HD3 -0.98 0.24 -0.07 -0.04 3.65 2.79 2criA20 ASN 88 H -0.12 0.06 -0.13 -0.55 8.53 7.79 2criA20 ASN 88 HA -0.03 0.03 0.34 -0.75 4.76 4.35 2criA20 ASN 88 HB2 -0.04 -0.04 -0.00 -0.04 2.88 2.76 2criA20 ASN 88 HB3 -0.03 0.01 0.03 -0.04 2.79 2.76 2criA20 ASN 88 HD21 -0.03 0.03 0.04 -0.04 7.03 7.03 2criA20 ASN 88 HD22 -0.03 0.01 0.03 -0.04 7.74 7.70 2criA20 GLU 89 H -0.05 0.01 -0.45 -0.55 8.60 7.57 2criA20 GLU 89 HA -0.01 0.05 0.44 -0.75 4.29 4.02 2criA20 GLU 89 HB2 -0.01 0.11 0.01 -0.04 2.09 2.16 2criA20 GLU 89 HB3 0.01 -0.04 0.10 -0.04 1.99 2.03 2criA20 GLU 89 HG2 -0.00 0.00 0.02 -0.04 2.34 2.32 2criA20 GLU 89 HG3 -0.01 -0.06 -0.03 -0.04 2.34 2.19 2criA20 LYS 90 H 0.01 0.09 0.12 -0.55 8.42 8.09 2criA20 LYS 90 HA 0.02 0.21 0.94 -0.75 4.32 4.73 2criA20 LYS 90 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 2criA20 LYS 90 HB3 0.00 -0.03 0.07 -0.04 1.79 1.79 2criA20 LYS 90 HG2 -0.01 0.13 -0.05 -0.04 1.46 1.50 2criA20 LYS 90 HG3 0.00 0.00 0.05 -0.04 1.46 1.48 2criA20 LYS 90 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.60 2criA20 LYS 90 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.62 2criA20 LYS 90 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2criA20 LYS 90 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 2criA20 SER 91 H 0.03 0.16 0.14 -0.55 8.46 8.24 2criA20 SER 91 HA 0.10 0.01 0.39 -0.75 4.49 4.24 2criA20 SER 91 HB2 -0.04 0.01 0.18 -0.04 3.95 4.06 2criA20 SER 91 HB3 -0.34 -0.02 0.04 -0.04 3.93 3.57 2criA20 LYS 92 H 0.06 0.13 0.14 -0.55 8.42 8.19 2criA20 LYS 92 HA -0.05 0.22 0.85 -0.75 4.32 4.58 2criA20 LYS 92 HB2 0.01 0.10 0.00 -0.04 1.87 1.94 2criA20 LYS 92 HB3 0.01 -0.03 0.18 -0.04 1.79 1.91 2criA20 LYS 92 HG2 -0.01 -0.03 0.07 -0.04 1.46 1.46 2criA20 LYS 92 HG3 -0.02 -0.02 0.11 -0.04 1.46 1.49 2criA20 LYS 92 HD2 -0.02 0.12 -0.01 -0.04 1.69 1.74 2criA20 LYS 92 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2criA20 LYS 92 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2criA20 LYS 92 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 2criA20 HIS 93 H -0.34 0.19 -0.13 -0.55 8.41 7.59 2criA20 HIS 93 HA -0.08 0.16 0.94 -0.75 4.63 4.90 2criA20 HIS 93 HB2 -0.21 -0.01 -0.00 -0.04 3.26 3.00 2criA20 HIS 93 HB3 -0.09 0.02 -0.11 -0.04 3.20 2.98 2criA20 HIS 93 HD2 -0.18 -0.08 -0.22 -0.04 6.97 6.44 2criA20 HIS 93 HE1 0.12 -0.00 0.01 -0.04 7.75 7.83 2criA20 LYS 94 H -0.01 0.13 0.20 -0.55 8.42 8.19 2criA20 LYS 94 HA 0.01 0.22 1.01 -0.75 4.32 4.80 2criA20 LYS 94 HB2 -0.03 -0.05 0.04 -0.04 1.87 1.79 2criA20 LYS 94 HB3 -0.01 0.07 -0.04 -0.04 1.79 1.77 2criA20 LYS 94 HG2 -0.02 0.05 0.00 -0.04 1.46 1.44 2criA20 LYS 94 HG3 -0.06 0.06 -0.26 -0.04 1.46 1.16 2criA20 LYS 94 HD2 -0.04 0.02 -0.09 -0.04 1.69 1.54 2criA20 LYS 94 HD3 -0.03 -0.03 -0.10 -0.04 1.68 1.47 2criA20 LYS 94 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.85 2criA20 LYS 94 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2criA20 PHE 95 H 0.13 0.54 0.38 -0.55 8.34 8.84 2criA20 PHE 95 HA -0.05 0.07 1.09 -0.75 4.62 4.97 2criA20 PHE 95 HB2 -0.03 -0.12 -0.13 -0.04 3.15 2.83 2criA20 PHE 95 HB3 0.01 0.02 -0.15 -0.04 3.06 2.90 2criA20 PHE 95 HD2 -0.04 -0.03 -0.26 -0.04 7.28 6.91 2criA20 PHE 95 HE2 0.10 -0.00 -0.18 -0.04 7.38 7.26 2criA20 PHE 95 HZ 0.09 -0.01 -0.15 -0.04 7.32 7.21 2criA20 MET 96 H -0.44 0.37 0.33 -0.55 8.47 8.18 2criA20 MET 96 HA 0.04 0.36 1.16 -0.75 4.52 5.33 2criA20 MET 96 HB2 -0.13 0.03 0.09 -0.04 2.15 2.10 2criA20 MET 96 HB3 -0.05 -0.03 -0.02 -0.04 2.03 1.89 2criA20 MET 96 HG2 -0.03 -0.02 -0.08 -0.04 2.63 2.45 2criA20 MET 96 HG3 -0.00 0.05 -0.02 -0.04 2.56 2.54 2criA20 MET 96 HE3 -0.07 0.02 -0.13 -0.04 2.10 1.87 2criA20 VAL 97 H 0.06 0.45 0.35 -0.55 8.24 8.55 2criA20 VAL 97 HA 0.01 0.21 1.12 -0.75 4.13 4.72 2criA20 VAL 97 HB 0.12 -0.03 0.07 -0.04 2.12 2.25 2criA20 VAL 97 HG13 0.16 0.03 -0.15 -0.04 0.97 0.97 2criA20 VAL 97 HG23 0.32 0.01 -0.20 -0.04 0.95 1.04 2criA20 GLN 98 H 0.01 0.44 0.32 -0.55 8.47 8.70 2criA20 GLN 98 HA 0.09 0.32 1.10 -0.75 4.36 5.12 2criA20 GLN 98 HB2 -0.04 -0.03 0.04 -0.04 2.15 2.08 2criA20 GLN 98 HB3 0.01 -0.12 0.04 -0.04 2.02 1.91 2criA20 GLN 98 HG2 0.31 -0.04 -0.02 -0.04 2.40 2.62 2criA20 GLN 98 HG3 0.11 0.08 -0.12 -0.04 2.39 2.42 2criA20 GLN 98 HE21 0.16 0.04 -0.08 -0.04 6.97 7.05 2criA20 GLN 98 HE22 0.27 -0.06 -0.09 -0.04 7.69 7.76 2criA20 THR 99 H 0.17 0.73 0.37 -0.55 8.28 8.99 2criA20 THR 99 HA 0.31 0.27 0.89 -0.75 4.39 5.11 2criA20 THR 99 HB 0.00 -0.05 -0.02 -0.04 4.32 4.21 2criA20 THR 99 HG23 0.13 -0.00 -0.25 -0.04 1.22 1.06 2criA20 ILE 100 H 0.03 0.73 0.25 -0.55 8.25 8.71 2criA20 ILE 100 HA -0.11 0.08 0.84 -0.75 4.18 4.24 2criA20 ILE 100 HB -0.04 0.03 -0.00 -0.04 1.89 1.83 2criA20 ILE 100 HG12 -0.20 0.25 -0.24 -0.04 1.49 1.26 2criA20 ILE 100 HG13 -0.04 -0.06 0.03 -0.04 1.21 1.10 2criA20 ILE 100 HG23 -0.61 -0.03 -0.08 -0.04 0.93 0.17 2criA20 ILE 100 HD13 -0.12 -0.02 -0.10 -0.04 0.88 0.60 2criA20 PHE 101 H -0.13 0.12 0.15 -0.55 8.34 7.93 2criA20 PHE 101 HA -0.02 0.04 0.46 -0.75 4.62 4.34 2criA20 PHE 101 HB2 -0.04 -0.03 0.08 -0.04 3.15 3.12 2criA20 PHE 101 HB3 -0.03 0.11 0.01 -0.04 3.06 3.10 2criA20 PHE 101 HD2 -0.01 0.09 0.01 -0.04 7.28 7.33 2criA20 PHE 101 HE2 0.00 -0.01 0.00 -0.04 7.38 7.33 2criA20 PHE 101 HZ 0.01 -0.01 0.02 -0.04 7.32 7.29 2criA20 ALA 102 H 0.17 0.55 0.33 -0.55 8.40 8.90 2criA20 ALA 102 HA -0.06 0.15 0.87 -0.75 4.34 4.55 2criA20 ALA 102 HB3 0.01 -0.03 -0.12 -0.04 1.41 1.22 2criA20 PRO 103 HA -0.02 0.16 0.40 -0.51 4.44 4.47 2criA20 PRO 103 HB2 -0.03 -0.16 -0.00 -0.04 2.28 2.05 2criA20 PRO 103 HB3 -0.04 0.10 0.07 -0.04 2.02 2.11 2criA20 PRO 103 HG2 -0.04 -0.12 -0.01 -0.04 2.03 1.81 2criA20 PRO 103 HG3 -0.06 0.07 0.01 -0.04 2.03 2.00 2criA20 PRO 103 HD2 -0.08 0.05 0.20 -0.04 3.68 3.81 2criA20 PRO 103 HD3 -0.09 0.26 0.17 -0.04 3.65 3.95 2criA20 PRO 104 HA -0.01 0.15 0.44 -0.51 4.44 4.51 2criA20 PRO 104 HB2 -0.01 0.04 0.02 -0.04 2.28 2.28 2criA20 PRO 104 HB3 -0.02 0.06 0.12 -0.04 2.02 2.14 2criA20 PRO 104 HG2 -0.02 0.02 0.03 -0.04 2.03 2.01 2criA20 PRO 104 HG3 -0.02 0.07 0.07 -0.04 2.03 2.10 2criA20 PRO 104 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 2criA20 PRO 104 HD3 -0.03 0.20 0.18 -0.04 3.65 3.96 2criA20 ASN 105 H -0.02 0.04 -0.39 -0.55 8.53 7.62 2criA20 ASN 105 HA -0.01 0.29 0.78 -0.75 4.76 5.06 2criA20 ASN 105 HB2 -0.01 -0.04 -0.01 -0.04 2.88 2.77 2criA20 ASN 105 HB3 -0.01 0.01 0.10 -0.04 2.79 2.85 2criA20 ASN 105 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.93 2criA20 ASN 105 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.65 2criA20 ILE 106 H -0.02 0.34 -0.47 -0.55 8.25 7.56 2criA20 ILE 106 HA -0.03 -0.11 0.26 -0.75 4.18 3.55 2criA20 ILE 106 HB -0.03 0.03 0.05 -0.04 1.89 1.90 2criA20 ILE 106 HG12 -0.02 0.01 -0.12 -0.04 1.49 1.32 2criA20 ILE 106 HG13 -0.01 0.03 -0.45 -0.04 1.21 0.74 2criA20 ILE 106 HG23 -0.00 0.08 -0.04 -0.04 0.93 0.92 2criA20 ILE 106 HD13 -0.07 -0.03 -0.19 -0.04 0.88 0.54 2criA20 SER 107 H -0.02 -0.04 0.19 -0.55 8.46 8.05 2criA20 SER 107 HA 0.00 0.24 0.94 -0.75 4.49 4.92 2criA20 SER 107 HB2 -0.00 -0.00 0.16 -0.04 3.95 4.07 2criA20 SER 107 HB3 0.00 -0.04 -0.01 -0.04 3.93 3.84 2criA20 ASP 108 H -0.00 0.12 0.12 -0.55 8.40 8.09 2criA20 ASP 108 HA 0.02 0.24 0.91 -0.75 4.63 5.04 2criA20 ASP 108 HB2 0.01 0.02 0.22 -0.04 2.71 2.92 2criA20 ASP 108 HB3 0.02 -0.08 0.10 -0.04 2.70 2.70 2criA20 MET 109 H 0.04 0.38 0.02 -0.55 8.47 8.36 2criA20 MET 109 HA -0.02 0.07 0.30 -0.75 4.52 4.12 2criA20 MET 109 HB2 0.12 -0.01 0.07 -0.04 2.15 2.29 2criA20 MET 109 HB3 0.27 0.06 -0.03 -0.04 2.03 2.28 2criA20 MET 109 HG2 0.03 0.01 -0.08 -0.04 2.63 2.55 2criA20 MET 109 HG3 0.05 0.07 -0.01 -0.04 2.56 2.62 2criA20 MET 109 HE3 0.18 -0.00 -0.10 -0.04 2.10 2.14 2criA20 GLU 110 H 0.10 0.10 -0.21 -0.55 8.60 8.04 2criA20 GLU 110 HA 0.21 0.11 0.32 -0.75 4.29 4.18 2criA20 GLU 110 HB2 0.06 0.08 0.00 -0.04 2.09 2.19 2criA20 GLU 110 HB3 0.07 0.02 0.06 -0.04 1.99 2.10 2criA20 GLU 110 HG2 0.05 -0.12 -0.02 -0.04 2.34 2.20 2criA20 GLU 110 HG3 0.05 0.07 -0.17 -0.04 2.34 2.24 2criA20 ALA 111 H 0.05 0.11 -0.40 -0.55 8.40 7.61 2criA20 ALA 111 HA 0.04 0.09 0.44 -0.75 4.34 4.15 2criA20 ALA 111 HB3 0.01 -0.01 0.09 -0.04 1.41 1.47 2criA20 VAL 112 H -0.02 0.38 -0.10 -0.55 8.24 7.95 2criA20 VAL 112 HA -0.09 0.02 0.38 -0.75 4.13 3.69 2criA20 VAL 112 HB -0.42 0.06 0.17 -0.04 2.12 1.88 2criA20 VAL 112 HG13 -0.32 0.01 -0.05 -0.04 0.97 0.56 2criA20 VAL 112 HG23 -0.11 -0.04 -0.03 -0.04 0.95 0.73 2criA20 TRP 113 H -0.09 0.48 -0.01 -0.55 7.97 7.80 2criA20 TRP 113 HA -0.00 0.02 0.28 -0.75 4.62 4.16 2criA20 TRP 113 HB2 -0.02 0.05 0.03 -0.04 3.23 3.24 2criA20 TRP 113 HB3 -0.02 0.02 -0.02 -0.04 3.23 3.17 2criA20 TRP 113 HD1 -0.03 0.00 -0.24 -0.04 7.22 6.91 2criA20 TRP 113 HE1 -0.07 -0.05 -0.09 -0.04 10.20 9.95 2criA20 TRP 113 HE3 -0.01 0.06 -0.05 -0.04 7.59 7.55 2criA20 TRP 113 HZ2 -0.07 -0.05 -0.34 -0.04 7.44 6.94 2criA20 TRP 113 HZ3 -0.00 0.00 -0.18 -0.04 7.13 6.91 2criA20 TRP 113 HH2 0.02 0.06 -0.38 -0.04 7.19 6.84 2criA20 LYS 114 H 0.15 0.15 -0.74 -0.55 8.42 7.42 2criA20 LYS 114 HA 0.10 0.04 0.46 -0.75 4.32 4.16 2criA20 LYS 114 HB2 0.06 0.09 0.24 -0.04 1.87 2.22 2criA20 LYS 114 HB3 0.04 -0.06 -0.01 -0.04 1.79 1.73 2criA20 LYS 114 HG2 0.05 -0.03 0.02 -0.04 1.46 1.45 2criA20 LYS 114 HG3 0.09 0.05 0.03 -0.04 1.46 1.59 2criA20 LYS 114 HD2 0.05 -0.03 -0.12 -0.04 1.69 1.55 2criA20 LYS 114 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 2criA20 LYS 114 HE2 0.03 0.00 -0.03 -0.04 2.99 2.96 2criA20 LYS 114 HE3 0.03 -0.06 -0.05 -0.04 2.99 2.87 2criA20 GLU 115 H 0.03 0.61 0.14 -0.55 8.60 8.83 2criA20 GLU 115 HA 0.02 -0.03 0.37 -0.75 4.29 3.90 2criA20 GLU 115 HB2 -0.01 0.05 0.13 -0.04 2.09 2.21 2criA20 GLU 115 HB3 -0.00 -0.09 0.04 -0.04 1.99 1.90 2criA20 GLU 115 HG2 0.01 -0.04 0.05 -0.04 2.34 2.31 2criA20 GLU 115 HG3 0.01 0.12 0.11 -0.04 2.34 2.54 2criA20 ALA 116 H 0.02 0.53 -0.44 -0.55 8.40 7.97 2criA20 ALA 116 HA 0.00 -0.13 0.38 -0.75 4.34 3.83 2criA20 ALA 116 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 2criA20 LYS 117 H 0.02 0.01 0.23 -0.55 8.42 8.13 2criA20 LYS 117 HA 0.03 0.29 0.68 -0.75 4.32 4.57 2criA20 LYS 117 HB2 0.02 -0.06 0.18 -0.04 1.87 1.97 2criA20 LYS 117 HB3 0.02 -0.11 0.13 -0.04 1.79 1.80 2criA20 LYS 117 HG2 0.02 0.19 0.07 -0.04 1.46 1.69 2criA20 LYS 117 HG3 0.01 -0.05 0.07 -0.04 1.46 1.45 2criA20 LYS 117 HD2 0.02 -0.06 0.09 -0.04 1.69 1.69 2criA20 LYS 117 HD3 0.02 0.15 0.03 -0.04 1.68 1.85 2criA20 LYS 117 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2criA20 LYS 117 HE3 0.01 0.05 0.02 -0.04 2.99 3.03 2criA20 PRO 118 HA 0.05 0.14 0.42 -0.51 4.44 4.54 2criA20 PRO 118 HB2 0.02 0.04 0.08 -0.04 2.28 2.38 2criA20 PRO 118 HB3 0.03 0.06 0.13 -0.04 2.02 2.20 2criA20 PRO 118 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 2criA20 PRO 118 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 2criA20 PRO 118 HD2 0.02 0.05 0.25 -0.04 3.68 3.96 2criA20 PRO 118 HD3 0.03 0.27 0.23 -0.04 3.65 4.14 2criA20 ASP 119 H 0.03 -0.02 -0.62 -0.55 8.40 7.24 2criA20 ASP 119 HA 0.02 0.23 0.77 -0.75 4.63 4.91 2criA20 ASP 119 HB2 0.02 -0.05 0.03 -0.04 2.71 2.67 2criA20 ASP 119 HB3 0.02 0.03 0.04 -0.04 2.70 2.74 2criA20 GLU 120 H 0.03 0.16 -0.12 -0.55 8.60 8.13 2criA20 GLU 120 HA 0.03 0.21 0.84 -0.75 4.29 4.61 2criA20 GLU 120 HB2 0.03 -0.05 0.11 -0.04 2.09 2.14 2criA20 GLU 120 HB3 0.03 -0.01 0.07 -0.04 1.99 2.05 2criA20 GLU 120 HG2 0.02 -0.04 -0.18 -0.04 2.34 2.10 2criA20 GLU 120 HG3 0.02 -0.02 0.00 -0.04 2.34 2.30 2criA20 LEU 121 H 0.05 0.10 -0.07 -0.55 8.37 7.90 2criA20 LEU 121 HA 0.07 0.04 0.60 -0.75 4.35 4.31 2criA20 LEU 121 HB2 0.08 -0.01 0.07 -0.04 1.64 1.74 2criA20 LEU 121 HB3 0.13 -0.01 -0.13 -0.04 1.64 1.59 2criA20 LEU 121 HG 0.10 -0.03 -0.16 -0.04 1.64 1.50 2criA20 LEU 121 HD13 0.18 0.02 -0.19 -0.04 0.93 0.89 2criA20 LEU 121 HD23 0.30 -0.01 -0.10 -0.04 0.89 1.04 2criA20 MET 122 H 0.07 0.28 0.30 -0.55 8.47 8.57 2criA20 MET 122 HA 0.04 0.15 0.86 -0.75 4.52 4.81 2criA20 MET 122 HB2 0.02 0.11 0.31 -0.04 2.15 2.54 2criA20 MET 122 HB3 0.03 0.14 0.18 -0.04 2.03 2.34 2criA20 MET 122 HG2 0.01 -0.08 -0.04 -0.04 2.63 2.48 2criA20 MET 122 HG3 0.03 0.04 -0.09 -0.04 2.56 2.50 2criA20 MET 122 HE3 -0.11 -0.10 0.08 -0.04 2.10 1.93 2criA20 ASP 123 H 0.04 0.20 0.27 -0.55 8.40 8.37 2criA20 ASP 123 HA 0.05 0.29 1.08 -0.75 4.63 5.30 2criA20 ASP 123 HB2 0.03 0.02 -0.13 -0.04 2.71 2.59 2criA20 ASP 123 HB3 0.03 -0.02 -0.02 -0.04 2.70 2.65 2criA20 SER 124 H 0.04 0.23 0.26 -0.55 8.46 8.45 2criA20 SER 124 HA 0.04 0.11 0.87 -0.75 4.49 4.76 2criA20 SER 124 HB2 0.05 0.04 0.03 -0.04 3.95 4.03 2criA20 SER 124 HB3 0.05 0.04 -0.16 -0.04 3.93 3.81 2criA20 LYS 125 H 0.04 0.15 0.14 -0.55 8.42 8.20 2criA20 LYS 125 HA 0.05 0.11 0.77 -0.75 4.32 4.49 2criA20 LYS 125 HB2 0.03 -0.04 0.13 -0.04 1.87 1.94 2criA20 LYS 125 HB3 0.03 0.01 0.19 -0.04 1.79 1.97 2criA20 LYS 125 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.39 2criA20 LYS 125 HG3 0.03 0.07 -0.08 -0.04 1.46 1.44 2criA20 LYS 125 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.61 2criA20 LYS 125 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 2criA20 LYS 125 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2criA20 LYS 125 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 2criA20 LEU 126 H 0.11 0.75 0.54 -0.55 8.37 9.22 2criA20 LEU 126 HA 0.06 0.27 0.98 -0.75 4.35 4.90 2criA20 LEU 126 HB2 0.12 -0.01 -0.22 -0.04 1.64 1.49 2criA20 LEU 126 HB3 0.25 -0.08 -0.11 -0.04 1.64 1.66 2criA20 LEU 126 HG 0.02 0.24 -0.04 -0.04 1.64 1.82 2criA20 LEU 126 HD13 -0.02 0.03 -0.21 -0.04 0.93 0.69 2criA20 LEU 126 HD23 -0.06 -0.04 -0.23 -0.04 0.89 0.53 2criA20 ARG 127 H 0.04 0.32 0.26 -0.55 8.46 8.53 2criA20 ARG 127 HA 0.07 0.09 1.02 -0.75 4.34 4.77 2criA20 ARG 127 HB2 -0.00 0.06 -0.02 -0.04 1.90 1.89 2criA20 ARG 127 HB3 0.01 0.03 -0.03 -0.04 1.80 1.76 2criA20 ARG 127 HG2 0.02 0.08 0.13 -0.04 1.67 1.86 2criA20 ARG 127 HG3 0.02 -0.06 -0.08 -0.04 1.67 1.51 2criA20 ARG 127 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.13 2criA20 ARG 127 HD3 0.01 0.03 -0.05 -0.04 3.22 3.16 2criA20 CYS 128 H 0.09 0.17 0.11 -0.55 8.50 8.33 2criA20 CYS 128 HA 0.06 0.22 0.93 -0.75 4.58 5.04 2criA20 CYS 128 HB2 -0.17 -0.07 0.04 -0.04 2.97 2.73 2criA20 CYS 128 HB3 -0.25 0.13 -0.07 -0.04 2.97 2.74 2criA20 VAL 129 H 0.09 0.50 0.08 -0.55 8.24 8.37 2criA20 VAL 129 HA 0.04 0.13 0.73 -0.75 4.13 4.28 2criA20 VAL 129 HB 0.10 -0.09 -0.03 -0.04 2.12 2.06 2criA20 VAL 129 HG13 0.12 0.02 -0.19 -0.04 0.97 0.88 2criA20 VAL 129 HG23 0.05 0.02 -0.19 -0.04 0.95 0.79 2criA20 PHE 130 H 0.21 0.16 0.10 -0.55 8.34 8.26 2criA20 PHE 130 HA 0.20 0.21 0.87 -0.75 4.62 5.14 2criA20 PHE 130 HB2 0.17 -0.04 0.14 -0.04 3.15 3.38 2criA20 PHE 130 HB3 -0.52 0.02 -0.03 -0.04 3.06 2.49 2criA20 PHE 130 HD2 0.01 0.02 -0.03 -0.04 7.28 7.24 2criA20 PHE 130 HE2 -0.16 0.01 -0.10 -0.04 7.38 7.08 2criA20 PHE 130 HZ -0.11 0.01 -0.12 -0.04 7.32 7.06 2criA20 GLU 131 H 0.43 0.47 0.25 -0.55 8.60 9.20 2criA20 GLU 131 HA 0.09 0.16 0.92 -0.75 4.29 4.71 2criA20 GLU 131 HB2 0.11 0.05 -0.09 -0.04 2.09 2.12 2criA20 GLU 131 HB3 0.01 -0.04 -0.08 -0.04 1.99 1.85 2criA20 GLU 131 HG2 0.08 0.05 -0.03 -0.04 2.34 2.39 2criA20 GLU 131 HG3 0.11 -0.07 -0.25 -0.04 2.34 2.09 2criA20 MET 132 H -0.07 0.24 0.18 -0.55 8.47 8.28 2criA20 MET 132 HA -0.43 0.04 0.84 -0.75 4.52 4.21 2criA20 MET 132 HB2 -0.45 -0.07 0.11 -0.04 2.15 1.71 2criA20 MET 132 HB3 -0.52 -0.00 -0.24 -0.04 2.03 1.23 2criA20 MET 132 HG2 -0.01 -0.08 -0.00 -0.04 2.63 2.49 2criA20 MET 132 HG3 -0.08 0.34 -0.35 -0.04 2.56 2.43 2criA20 MET 132 HE3 -0.04 -0.01 0.01 -0.04 2.10 2.02 2criA20 PRO 133 HA -0.06 0.05 0.40 -0.51 4.44 4.32 2criA20 PRO 133 HB2 -0.06 -0.07 -0.02 -0.04 2.28 2.09 2criA20 PRO 133 HB3 -0.07 0.06 0.03 -0.04 2.02 2.00 2criA20 PRO 133 HG2 -0.10 0.14 -0.04 -0.04 2.03 1.99 2criA20 PRO 133 HG3 -0.10 0.14 -0.11 -0.04 2.03 1.91 2criA20 PRO 133 HD2 -0.26 0.03 0.22 -0.04 3.68 3.62 2criA20 PRO 133 HD3 -0.20 0.14 -0.04 -0.04 3.65 3.51 2criA20 ASN 134 H -0.03 0.09 0.12 -0.55 8.53 8.16 2criA20 ASN 134 HA -0.01 0.12 0.37 -0.75 4.76 4.48 2criA20 ASN 134 HB2 -0.02 -0.08 0.18 -0.04 2.88 2.92 2criA20 ASN 134 HB3 -0.01 0.02 0.02 -0.04 2.79 2.77 2criA20 ASN 134 HD21 -0.00 0.01 0.04 -0.04 7.03 7.04 2criA20 ASN 134 HD22 -0.00 0.02 0.02 -0.04 7.74 7.74 2criA20 GLU 135 H -0.02 0.03 -0.04 -0.55 8.60 8.02 2criA20 GLU 135 HA -0.02 -0.02 0.35 -0.75 4.29 3.86 2criA20 GLU 135 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.08 2criA20 GLU 135 HB3 -0.02 0.02 0.12 -0.04 1.99 2.07 2criA20 GLU 135 HG2 -0.03 -0.07 0.05 -0.04 2.34 2.24 2criA20 GLU 135 HG3 -0.04 0.06 0.03 -0.04 2.34 2.35 2criA20 ASN 136 H -0.01 0.10 0.25 -0.55 8.53 8.32 2criA20 ASN 136 HA -0.02 0.20 0.69 -0.75 4.76 4.88 2criA20 ASN 136 HB2 0.00 -0.04 0.20 -0.04 2.88 3.00 2criA20 ASN 136 HB3 0.00 0.17 0.13 -0.04 2.79 3.05 2criA20 ASN 136 HD21 0.01 0.04 0.06 -0.04 7.03 7.09 2criA20 ASN 136 HD22 0.00 -0.04 0.03 -0.04 7.74 7.69 2criA20 ASP 137 H -0.02 0.06 -0.60 -0.55 8.40 7.29 2criA20 ASP 137 HA -0.01 0.00 0.33 -0.75 4.63 4.20 2criA20 ASP 137 HB2 -0.01 0.03 0.09 -0.04 2.71 2.77 2criA20 ASP 137 HB3 -0.01 0.03 -0.00 -0.04 2.70 2.68 2criA20 LYS 138 H -0.00 0.16 0.36 -0.55 8.42 8.38 2criA20 LYS 138 HA -0.00 0.11 0.82 -0.75 4.32 4.49 2criA20 LYS 138 HB2 -0.00 0.04 0.05 -0.04 1.87 1.92 2criA20 LYS 138 HB3 -0.00 -0.02 0.19 -0.04 1.79 1.92 2criA20 LYS 138 HG2 -0.00 -0.04 -0.08 -0.04 1.46 1.30 2criA20 LYS 138 HG3 -0.00 -0.06 -0.58 -0.04 1.46 0.78 2criA20 LYS 138 HD2 -0.00 -0.06 0.03 -0.04 1.69 1.62 2criA20 LYS 138 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 2criA20 LYS 138 HE2 -0.00 0.25 -0.16 -0.04 2.99 3.04 2criA20 LYS 138 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2criA20 LEU 139 H -0.00 0.18 0.13 -0.55 8.37 8.14 2criA20 LEU 139 HA -0.00 0.08 0.66 -0.75 4.35 4.33 2criA20 LEU 139 HB2 -0.00 0.01 0.10 -0.04 1.64 1.71 2criA20 LEU 139 HB3 0.00 -0.00 0.15 -0.04 1.64 1.74 2criA20 LEU 139 HG -0.00 0.01 0.03 -0.04 1.64 1.63 2criA20 LEU 139 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.88 2criA20 LEU 139 HD23 0.00 0.01 -0.21 -0.04 0.89 0.64 2criA20 ASN 140 H -0.00 0.22 0.25 -0.55 8.53 8.46 2criA20 ASN 140 HA -0.00 0.21 0.91 -0.75 4.76 5.13 2criA20 ASN 140 HB2 -0.00 -0.12 0.05 -0.04 2.88 2.78 2criA20 ASN 140 HB3 -0.00 0.07 -0.05 -0.04 2.79 2.76 2criA20 ASN 140 HD21 -0.00 -0.13 -0.14 -0.04 7.03 6.72 2criA20 ASN 140 HD22 -0.00 0.04 0.04 -0.04 7.74 7.78 2criA20 ASP 141 H 0.00 0.15 0.06 -0.55 8.40 8.07 2criA20 ASP 141 HA -0.00 0.26 0.90 -0.75 4.63 5.04 2criA20 ASP 141 HB2 0.00 -0.03 0.11 -0.04 2.71 2.75 2criA20 ASP 141 HB3 0.00 0.04 0.15 -0.04 2.70 2.85 2criA20 SER 142 H -0.00 0.06 -0.28 -0.55 8.46 7.70 2criA20 SER 142 HA -0.00 0.04 0.42 -0.75 4.49 4.20 2criA20 SER 142 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.96 2criA20 SER 142 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.93 2criA20 GLY 143 H -0.00 0.04 0.12 -0.55 8.43 8.04 2criA20 GLY 143 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.83 2criA20 GLY 143 HA3 -0.00 0.20 0.88 -0.51 4.01 4.58 2criA20 PRO 144 HA -0.00 0.10 0.44 -0.51 4.44 4.47 2criA20 PRO 144 HB2 -0.00 0.05 -0.02 -0.04 2.28 2.26 2criA20 PRO 144 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2criA20 PRO 144 HG2 -0.00 0.04 -0.01 -0.04 2.03 2.02 2criA20 PRO 144 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 2criA20 PRO 144 HD2 -0.00 0.13 0.21 -0.04 3.68 3.98 2criA20 PRO 144 HD3 -0.00 -0.04 0.23 -0.04 3.65 3.80 2criA20 SER 145 H -0.00 0.15 0.14 -0.55 8.46 8.21 2criA20 SER 145 HA -0.00 0.19 0.96 -0.75 4.49 4.89 2criA20 SER 145 HB2 -0.00 0.05 -0.02 -0.04 3.95 3.94 2criA20 SER 145 HB3 -0.00 -0.03 0.11 -0.04 3.93 3.97 2criA20 SER 146 H -0.00 0.25 0.11 -0.55 8.46 8.28 2criA20 SER 146 HA -0.00 0.18 0.95 -0.75 4.49 4.86 2criA20 SER 146 HB2 -0.00 0.01 -0.10 -0.04 3.95 3.82 2criA20 SER 146 HB3 -0.00 0.01 0.04 -0.04 3.93 3.94 2criA20 GLY 147 H -0.00 0.20 0.05 -0.55 8.43 8.13 2criA20 GLY 147 HA2 -0.00 0.26 0.70 -0.51 4.01 4.46 2criA20 GLY 147 HA3 -0.00 0.06 0.16 -0.51 4.01 3.72