============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 11 0.900 160.686 48.099 -80.204 -99.200 -91.000 HIS 13 0.900 160.801 52.759 -68.697 -99.200 -91.000 TYR 22 0.840 162.376 33.079 -70.015 -99.200 -91.000 PHE 62 1.000 174.184 34.644 -62.370 -99.200 -91.000 TYR 85 0.840 160.233 16.115 -44.459 -99.200 -91.000 HIS 90 0.900 161.712 19.737 -54.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i2pM1 ALA 1 HA 0.02 -0.01 0.13 -0.75 4.34 3.72 2i2pM1 ALA 1 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.34 2i2pM1 ARG 2 H 0.02 0.16 -0.06 -0.55 8.46 8.02 2i2pM1 ARG 2 HA 0.03 0.11 0.28 -0.75 4.34 4.00 2i2pM1 ARG 2 HB2 0.02 -0.20 0.07 -0.04 1.90 1.75 2i2pM1 ARG 2 HB3 0.03 0.47 -0.47 -0.04 1.80 1.80 2i2pM1 ARG 2 HG2 0.02 -0.19 -0.06 -0.04 1.67 1.40 2i2pM1 ARG 2 HG3 0.02 0.03 -0.29 -0.04 1.67 1.39 2i2pM1 ARG 2 HD2 0.02 0.02 -0.22 -0.04 3.22 3.00 2i2pM1 ARG 2 HD3 0.01 0.00 -0.01 -0.04 3.22 3.19 2i2pM1 ILE 3 H 0.02 0.61 -0.67 -0.55 8.25 7.66 2i2pM1 ILE 3 HA 0.03 0.01 0.24 -0.75 4.18 3.70 2i2pM1 ILE 3 HB 0.03 0.35 0.12 -0.04 1.89 2.35 2i2pM1 ILE 3 HG12 0.03 -0.03 -0.07 -0.04 1.49 1.38 2i2pM1 ILE 3 HG13 0.03 -0.15 -0.37 -0.04 1.21 0.68 2i2pM1 ILE 3 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 2i2pM1 ILE 3 HD13 0.03 0.02 -0.17 -0.04 0.88 0.72 2i2pM1 ALA 4 H 0.03 -0.03 -1.02 -0.55 8.40 6.84 2i2pM1 ALA 4 HA 0.03 0.00 0.22 -0.75 4.34 3.84 2i2pM1 ALA 4 HB3 0.04 0.07 -0.07 -0.04 1.41 1.42 2i2pM1 GLY 5 H 0.03 0.15 -0.14 -0.55 8.43 7.93 2i2pM1 GLY 5 HA2 0.02 -0.13 0.35 -0.51 4.01 3.75 2i2pM1 GLY 5 HA3 0.02 0.15 0.77 -0.51 4.01 4.45 2i2pM1 ILE 6 H 0.02 -0.02 0.12 -0.55 8.25 7.82 2i2pM1 ILE 6 HA 0.02 -0.09 0.41 -0.75 4.18 3.77 2i2pM1 ILE 6 HB 0.01 -0.06 0.11 -0.04 1.89 1.91 2i2pM1 ILE 6 HG12 0.04 0.21 0.11 -0.04 1.49 1.80 2i2pM1 ILE 6 HG13 0.08 0.08 -0.42 -0.04 1.21 0.91 2i2pM1 ILE 6 HG23 -0.00 -0.01 -0.28 -0.04 0.93 0.59 2i2pM1 ILE 6 HD13 -0.05 -0.03 -0.02 -0.04 0.88 0.74 2i2pM1 ASN 7 H 0.03 0.01 0.10 -0.55 8.53 8.13 2i2pM1 ASN 7 HA 0.04 -0.10 0.39 -0.75 4.76 4.34 2i2pM1 ASN 7 HB2 0.13 0.22 -0.13 -0.04 2.88 3.06 2i2pM1 ASN 7 HB3 0.08 0.02 -0.02 -0.04 2.79 2.83 2i2pM1 ASN 7 HD21 0.07 -0.01 0.00 -0.04 7.03 7.05 2i2pM1 ASN 7 HD22 0.07 0.02 -0.02 -0.04 7.74 7.77 2i2pM1 ILE 8 H 0.02 0.07 -0.01 -0.55 8.25 7.78 2i2pM1 ILE 8 HA 0.03 0.38 0.77 -0.75 4.18 4.61 2i2pM1 ILE 8 HB 0.03 -0.05 0.13 -0.04 1.89 1.96 2i2pM1 ILE 8 HG12 0.02 0.04 -0.13 -0.04 1.49 1.38 2i2pM1 ILE 8 HG13 0.02 -0.08 -0.34 -0.04 1.21 0.77 2i2pM1 ILE 8 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 2i2pM1 ILE 8 HD13 0.01 -0.01 0.01 -0.04 0.88 0.86 2i2pM1 PRO 9 HA 0.01 0.00 0.46 -0.51 4.44 4.40 2i2pM1 PRO 9 HB2 0.00 0.02 0.03 -0.04 2.28 2.30 2i2pM1 PRO 9 HB3 -0.01 -0.00 0.03 -0.04 2.02 2.00 2i2pM1 PRO 9 HG2 0.01 -0.00 0.01 -0.04 2.03 2.01 2i2pM1 PRO 9 HG3 -0.01 0.07 -0.05 -0.04 2.03 1.99 2i2pM1 PRO 9 HD2 0.03 0.25 0.06 -0.04 3.68 3.98 2i2pM1 PRO 9 HD3 0.02 0.10 -0.29 -0.04 3.65 3.44 2i2pM1 ASP 10 H 0.04 0.17 0.25 -0.55 8.40 8.30 2i2pM1 ASP 10 HA 0.10 0.21 0.81 -0.75 4.63 4.99 2i2pM1 ASP 10 HB2 0.30 0.00 -0.01 -0.04 2.71 2.96 2i2pM1 ASP 10 HB3 0.23 -0.13 0.09 -0.04 2.70 2.84 2i2pM1 HIS 11 H 0.16 0.05 0.14 -0.55 8.41 8.22 2i2pM1 HIS 11 HA 0.02 -0.15 0.37 -0.75 4.63 4.11 2i2pM1 HIS 11 HB2 0.01 0.28 0.04 -0.04 3.26 3.55 2i2pM1 HIS 11 HB3 0.01 -0.01 0.21 -0.04 3.20 3.36 2i2pM1 HIS 11 HD2 0.01 0.01 0.01 -0.04 6.97 6.95 2i2pM1 HIS 11 HE1 0.01 0.05 -0.05 -0.04 7.75 7.71 2i2pM1 LYS 12 H 0.08 0.14 0.01 -0.55 8.42 8.09 2i2pM1 LYS 12 HA 0.10 0.03 0.44 -0.75 4.32 4.14 2i2pM1 LYS 12 HB2 0.06 0.08 -0.49 -0.04 1.87 1.47 2i2pM1 LYS 12 HB3 0.05 0.06 -0.20 -0.04 1.79 1.65 2i2pM1 LYS 12 HG2 0.04 0.22 0.15 -0.04 1.46 1.83 2i2pM1 LYS 12 HG3 0.02 0.03 -0.10 -0.04 1.46 1.37 2i2pM1 LYS 12 HD2 -0.02 0.03 -0.09 -0.04 1.69 1.57 2i2pM1 LYS 12 HD3 -0.02 -0.23 0.06 -0.04 1.68 1.44 2i2pM1 LYS 12 HE2 -0.08 -0.04 -0.00 -0.04 2.99 2.83 2i2pM1 LYS 12 HE3 -0.02 -0.01 0.04 -0.04 2.99 2.96 2i2pM1 HIS 13 H 0.21 0.09 -0.03 -0.55 8.41 8.14 2i2pM1 HIS 13 HA -0.00 0.20 -0.09 -0.75 4.63 3.99 2i2pM1 HIS 13 HB2 0.00 -0.05 0.02 -0.04 3.26 3.19 2i2pM1 HIS 13 HB3 -0.00 0.10 0.02 -0.04 3.20 3.28 2i2pM1 HIS 13 HD2 0.00 -0.06 -0.13 -0.04 6.97 6.74 2i2pM1 HIS 13 HE1 -0.00 0.05 0.02 -0.04 7.75 7.78 2i2pM1 ALA 14 H 0.01 0.44 -0.07 -0.55 8.40 8.24 2i2pM1 ALA 14 HA 0.03 0.05 0.33 -0.75 4.34 4.00 2i2pM1 ALA 14 HB3 0.00 0.03 0.05 -0.04 1.41 1.44 2i2pM1 VAL 15 H 0.04 0.55 0.11 -0.55 8.24 8.39 2i2pM1 VAL 15 HA 0.02 0.07 0.27 -0.75 4.13 3.74 2i2pM1 VAL 15 HB 0.04 -0.10 0.15 -0.04 2.12 2.17 2i2pM1 VAL 15 HG13 0.01 0.00 -0.16 -0.04 0.97 0.78 2i2pM1 VAL 15 HG23 0.02 0.03 0.07 -0.04 0.95 1.02 2i2pM1 ILE 16 H 0.05 0.09 -0.08 -0.55 8.25 7.76 2i2pM1 ILE 16 HA 0.00 0.01 0.27 -0.75 4.18 3.70 2i2pM1 ILE 16 HB 0.01 -0.01 -0.05 -0.04 1.89 1.80 2i2pM1 ILE 16 HG12 -0.01 0.02 0.04 -0.04 1.49 1.51 2i2pM1 ILE 16 HG13 0.05 -0.06 0.06 -0.04 1.21 1.22 2i2pM1 ILE 16 HG23 -0.04 0.01 -0.08 -0.04 0.93 0.79 2i2pM1 ILE 16 HD13 -0.11 -0.01 0.01 -0.04 0.88 0.73 2i2pM1 ALA 17 H 0.04 0.54 -0.67 -0.55 8.40 7.76 2i2pM1 ALA 17 HA 0.00 -0.02 0.47 -0.75 4.34 4.04 2i2pM1 ALA 17 HB3 0.04 0.02 -0.11 -0.04 1.41 1.31 2i2pM1 LEU 18 H 0.02 0.78 0.23 -0.55 8.37 8.85 2i2pM1 LEU 18 HA 0.01 0.01 0.37 -0.75 4.35 3.99 2i2pM1 LEU 18 HB2 0.01 -0.00 0.13 -0.04 1.64 1.74 2i2pM1 LEU 18 HB3 0.02 -0.08 0.02 -0.04 1.64 1.55 2i2pM1 LEU 18 HG 0.02 0.21 0.07 -0.04 1.64 1.90 2i2pM1 LEU 18 HD13 0.01 -0.05 -0.19 -0.04 0.93 0.66 2i2pM1 LEU 18 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 2i2pM1 THR 19 H -0.01 0.36 -0.73 -0.55 8.28 7.36 2i2pM1 THR 19 HA -0.01 0.09 0.32 -0.75 4.39 4.03 2i2pM1 THR 19 HB -0.02 -0.10 0.03 -0.04 4.32 4.19 2i2pM1 THR 19 HG23 -0.00 -0.01 -0.20 -0.04 1.22 0.97 2i2pM1 SER 20 H -0.05 0.70 -0.25 -0.55 8.46 8.31 2i2pM1 SER 20 HA -0.18 -0.05 0.34 -0.75 4.49 3.85 2i2pM1 SER 20 HB2 -0.06 0.15 0.08 -0.04 3.95 4.08 2i2pM1 SER 20 HB3 -0.12 -0.12 0.08 -0.04 3.93 3.73 2i2pM1 ILE 21 H -0.06 0.44 -0.66 -0.55 8.25 7.42 2i2pM1 ILE 21 HA -0.02 0.03 0.46 -0.75 4.18 3.91 2i2pM1 ILE 21 HB 0.02 0.08 0.13 -0.04 1.89 2.08 2i2pM1 ILE 21 HG12 0.03 0.01 -0.03 -0.04 1.49 1.46 2i2pM1 ILE 21 HG13 -0.00 -0.04 0.04 -0.04 1.21 1.16 2i2pM1 ILE 21 HG23 0.07 -0.03 -0.23 -0.04 0.93 0.70 2i2pM1 ILE 21 HD13 0.03 -0.01 0.02 -0.04 0.88 0.88 2i2pM1 TYR 22 H 0.16 0.18 0.23 -0.55 8.29 8.30 2i2pM1 TYR 22 HA 0.01 0.07 0.42 -0.75 4.56 4.30 2i2pM1 TYR 22 HB2 -0.00 -0.11 0.32 -0.04 3.06 3.22 2i2pM1 TYR 22 HB3 0.00 -0.01 0.13 -0.04 2.98 3.06 2i2pM1 TYR 22 HD2 0.00 -0.03 0.13 -0.04 7.15 7.21 2i2pM1 TYR 22 HE2 0.00 -0.01 0.04 -0.04 6.85 6.84 2i2pM1 GLY 23 H 0.06 0.18 0.41 -0.55 8.43 8.53 2i2pM1 GLY 23 HA2 0.08 -0.03 0.30 -0.51 4.01 3.84 2i2pM1 GLY 23 HA3 0.07 0.07 0.90 -0.51 4.01 4.55 2i2pM1 VAL 24 H 0.05 0.39 0.28 -0.55 8.24 8.40 2i2pM1 VAL 24 HA 0.10 0.04 0.86 -0.75 4.13 4.37 2i2pM1 VAL 24 HB 0.05 -0.11 -0.15 -0.04 2.12 1.87 2i2pM1 VAL 24 HG13 0.12 -0.01 -0.31 -0.04 0.97 0.73 2i2pM1 VAL 24 HG23 0.03 0.06 0.02 -0.04 0.95 1.02 2i2pM1 GLY 25 H 0.04 0.00 0.15 -0.55 8.43 8.07 2i2pM1 GLY 25 HA2 0.01 0.34 0.84 -0.51 4.01 4.69 2i2pM1 GLY 25 HA3 0.02 0.01 0.38 -0.51 4.01 3.90 2i2pM1 LYS 26 H 0.00 0.23 0.14 -0.55 8.42 8.24 2i2pM1 LYS 26 HA 0.00 0.09 0.29 -0.75 4.32 3.96 2i2pM1 LYS 26 HB2 0.00 0.05 0.14 -0.04 1.87 2.02 2i2pM1 LYS 26 HB3 0.00 0.02 0.04 -0.04 1.79 1.81 2i2pM1 LYS 26 HG2 0.00 -0.01 0.14 -0.04 1.46 1.55 2i2pM1 LYS 26 HG3 0.01 -0.01 0.08 -0.04 1.46 1.49 2i2pM1 LYS 26 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 2i2pM1 LYS 26 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 2i2pM1 LYS 26 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.92 2i2pM1 LYS 26 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2i2pM1 THR 27 H 0.00 -0.06 -0.77 -0.55 8.28 6.90 2i2pM1 THR 27 HA -0.01 0.22 0.81 -0.75 4.39 4.66 2i2pM1 THR 27 HB -0.01 -0.09 0.13 -0.04 4.32 4.30 2i2pM1 THR 27 HG23 -0.02 0.03 -0.12 -0.04 1.22 1.06 2i2pM1 ARG 28 H -0.01 0.06 0.09 -0.55 8.46 8.05 2i2pM1 ARG 28 HA -0.05 0.07 0.36 -0.75 4.34 3.96 2i2pM1 ARG 28 HB2 -0.02 -0.09 0.19 -0.04 1.90 1.94 2i2pM1 ARG 28 HB3 0.02 0.08 0.04 -0.04 1.80 1.90 2i2pM1 ARG 28 HG2 -0.18 -0.03 0.07 -0.04 1.67 1.49 2i2pM1 ARG 28 HG3 -0.22 0.08 0.07 -0.04 1.67 1.56 2i2pM1 ARG 28 HD2 0.03 0.08 -0.02 -0.04 3.22 3.28 2i2pM1 ARG 28 HD3 -0.05 -0.09 0.12 -0.04 3.22 3.17 2i2pM1 SER 29 H 0.00 0.21 -0.66 -0.55 8.46 7.46 2i2pM1 SER 29 HA 0.01 0.16 0.38 -0.75 4.49 4.30 2i2pM1 SER 29 HB2 0.01 0.12 -0.22 -0.04 3.95 3.82 2i2pM1 SER 29 HB3 0.01 -0.11 -0.08 -0.04 3.93 3.71 2i2pM1 LYS 30 H 0.00 0.23 -0.14 -0.55 8.42 7.96 2i2pM1 LYS 30 HA 0.00 0.03 0.44 -0.75 4.32 4.03 2i2pM1 LYS 30 HB2 -0.00 -0.03 0.03 -0.04 1.87 1.84 2i2pM1 LYS 30 HB3 0.00 -0.04 0.14 -0.04 1.79 1.85 2i2pM1 LYS 30 HG2 -0.00 0.29 0.27 -0.04 1.46 1.98 2i2pM1 LYS 30 HG3 -0.01 -0.01 0.18 -0.04 1.46 1.58 2i2pM1 LYS 30 HD2 -0.00 -0.04 0.12 -0.04 1.69 1.72 2i2pM1 LYS 30 HD3 -0.00 -0.05 0.03 -0.04 1.68 1.62 2i2pM1 LYS 30 HE2 0.00 -0.09 0.07 -0.04 2.99 2.94 2i2pM1 LYS 30 HE3 0.00 0.17 0.15 -0.04 2.99 3.27 2i2pM1 ALA 31 H -0.01 0.54 -0.10 -0.55 8.40 8.28 2i2pM1 ALA 31 HA -0.01 0.01 0.34 -0.75 4.34 3.92 2i2pM1 ALA 31 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 2i2pM1 ILE 32 H -0.01 0.36 -0.32 -0.55 8.25 7.73 2i2pM1 ILE 32 HA -0.01 0.04 0.42 -0.75 4.18 3.88 2i2pM1 ILE 32 HB -0.01 0.04 0.07 -0.04 1.89 1.95 2i2pM1 ILE 32 HG12 0.01 -0.03 -0.10 -0.04 1.49 1.33 2i2pM1 ILE 32 HG13 0.00 -0.05 0.02 -0.04 1.21 1.14 2i2pM1 ILE 32 HG23 0.01 0.06 -0.04 -0.04 0.93 0.92 2i2pM1 ILE 32 HD13 0.03 0.01 -0.08 -0.04 0.88 0.79 2i2pM1 LEU 33 H -0.00 0.31 -0.33 -0.55 8.37 7.80 2i2pM1 LEU 33 HA 0.00 0.03 0.37 -0.75 4.35 4.00 2i2pM1 LEU 33 HB2 -0.00 0.15 0.22 -0.04 1.64 1.96 2i2pM1 LEU 33 HB3 -0.00 0.05 -0.10 -0.04 1.64 1.54 2i2pM1 LEU 33 HG 0.01 0.19 -0.02 -0.04 1.64 1.77 2i2pM1 LEU 33 HD13 0.01 -0.06 -0.14 -0.04 0.93 0.69 2i2pM1 LEU 33 HD23 0.00 -0.01 -0.13 -0.04 0.89 0.71 2i2pM1 ALA 34 H -0.01 0.50 -0.12 -0.55 8.40 8.23 2i2pM1 ALA 34 HA -0.01 0.05 0.44 -0.75 4.34 4.07 2i2pM1 ALA 34 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2i2pM1 ALA 35 H -0.01 0.31 -0.36 -0.55 8.40 7.79 2i2pM1 ALA 35 HA -0.00 0.02 0.41 -0.75 4.34 4.01 2i2pM1 ALA 35 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 2i2pM1 ALA 36 H -0.00 0.31 -0.73 -0.55 8.40 7.43 2i2pM1 ALA 36 HA -0.00 0.16 0.85 -0.75 4.34 4.59 2i2pM1 ALA 36 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 2i2pM1 GLY 37 H -0.00 0.33 -0.10 -0.55 8.43 8.10 2i2pM1 GLY 37 HA2 -0.01 0.01 0.35 -0.51 4.01 3.85 2i2pM1 GLY 37 HA3 -0.01 0.03 0.43 -0.51 4.01 3.95 2i2pM1 ILE 38 H -0.00 0.20 -0.44 -0.55 8.25 7.45 2i2pM1 ILE 38 HA -0.01 0.03 0.42 -0.75 4.18 3.86 2i2pM1 ILE 38 HB -0.00 -0.05 -0.01 -0.04 1.89 1.79 2i2pM1 ILE 38 HG12 -0.00 0.02 -0.10 -0.04 1.49 1.37 2i2pM1 ILE 38 HG13 0.00 0.01 -0.01 -0.04 1.21 1.17 2i2pM1 ILE 38 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 2i2pM1 ILE 38 HD13 -0.00 0.01 0.02 -0.04 0.88 0.86 2i2pM1 ALA 39 H -0.02 0.14 0.13 -0.55 8.40 8.11 2i2pM1 ALA 39 HA -0.02 0.07 0.57 -0.75 4.34 4.20 2i2pM1 ALA 39 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 2i2pM1 GLU 40 H -0.01 0.22 0.17 -0.55 8.60 8.43 2i2pM1 GLU 40 HA -0.00 0.05 0.32 -0.75 4.29 3.91 2i2pM1 GLU 40 HB2 -0.00 -0.00 0.11 -0.04 2.09 2.15 2i2pM1 GLU 40 HB3 0.01 -0.08 0.08 -0.04 1.99 1.97 2i2pM1 GLU 40 HG2 0.00 -0.01 0.10 -0.04 2.34 2.39 2i2pM1 GLU 40 HG3 -0.00 0.12 0.10 -0.04 2.34 2.51 2i2pM1 ASP 41 H -0.06 -0.03 -0.71 -0.55 8.40 7.06 2i2pM1 ASP 41 HA -0.13 0.09 0.89 -0.75 4.63 4.73 2i2pM1 ASP 41 HB2 -0.37 -0.12 0.19 -0.04 2.71 2.37 2i2pM1 ASP 41 HB3 -0.07 0.02 -0.01 -0.04 2.70 2.60 2i2pM1 VAL 42 H -0.61 0.05 0.10 -0.55 8.24 7.24 2i2pM1 VAL 42 HA -0.26 -0.05 0.40 -0.75 4.13 3.47 2i2pM1 VAL 42 HB -0.09 -0.04 0.09 -0.04 2.12 2.05 2i2pM1 VAL 42 HG13 -0.11 -0.03 -0.13 -0.04 0.97 0.67 2i2pM1 VAL 42 HG23 -0.07 0.18 -0.10 -0.04 0.95 0.92 2i2pM1 LYS 43 H -0.05 0.06 0.09 -0.55 8.42 7.96 2i2pM1 LYS 43 HA 0.03 0.12 0.08 -0.75 4.32 3.80 2i2pM1 LYS 43 HB2 -0.05 -0.10 0.03 -0.04 1.87 1.71 2i2pM1 LYS 43 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.76 2i2pM1 LYS 43 HG2 0.06 0.09 -0.07 -0.04 1.46 1.50 2i2pM1 LYS 43 HG3 0.01 -0.09 0.09 -0.04 1.46 1.43 2i2pM1 LYS 43 HD2 -0.03 0.03 0.01 -0.04 1.69 1.66 2i2pM1 LYS 43 HD3 0.01 0.07 0.01 -0.04 1.68 1.73 2i2pM1 LYS 43 HE2 -0.04 -0.08 0.02 -0.04 2.99 2.85 2i2pM1 LYS 43 HE3 -0.02 0.08 0.01 -0.04 2.99 3.03 2i2pM1 ILE 44 H -0.02 0.00 0.20 -0.55 8.25 7.88 2i2pM1 ILE 44 HA -0.02 0.23 0.50 -0.75 4.18 4.13 2i2pM1 ILE 44 HB 0.00 0.09 0.13 -0.04 1.89 2.07 2i2pM1 ILE 44 HG12 0.08 -0.02 0.19 -0.04 1.49 1.71 2i2pM1 ILE 44 HG13 -0.06 -0.17 0.17 -0.04 1.21 1.10 2i2pM1 ILE 44 HG23 0.03 0.08 0.08 -0.04 0.93 1.07 2i2pM1 ILE 44 HD13 -0.00 0.06 -0.22 -0.04 0.88 0.68 2i2pM1 SER 45 H -0.11 -0.09 -0.49 -0.55 8.46 7.22 2i2pM1 SER 45 HA -0.13 0.12 0.38 -0.75 4.49 4.11 2i2pM1 SER 45 HB2 -0.11 0.08 0.02 -0.04 3.95 3.90 2i2pM1 SER 45 HB3 -0.20 -0.07 0.07 -0.04 3.93 3.69 2i2pM1 GLU 46 H -0.05 0.09 -0.18 -0.55 8.60 7.91 2i2pM1 GLU 46 HA -0.03 0.08 0.43 -0.75 4.29 4.01 2i2pM1 GLU 46 HB2 -0.04 -0.11 0.08 -0.04 2.09 1.97 2i2pM1 GLU 46 HB3 -0.04 0.07 -0.03 -0.04 1.99 1.96 2i2pM1 GLU 46 HG2 -0.03 0.02 0.02 -0.04 2.34 2.31 2i2pM1 GLU 46 HG3 -0.02 0.03 0.10 -0.04 2.34 2.40 2i2pM1 LEU 47 H -0.04 -0.03 -0.82 -0.55 8.37 6.94 2i2pM1 LEU 47 HA -0.02 0.03 0.42 -0.75 4.35 4.02 2i2pM1 LEU 47 HB2 -0.02 0.21 0.13 -0.04 1.64 1.92 2i2pM1 LEU 47 HB3 -0.01 -0.04 0.15 -0.04 1.64 1.70 2i2pM1 LEU 47 HG -0.01 -0.05 0.09 -0.04 1.64 1.62 2i2pM1 LEU 47 HD13 -0.02 -0.06 0.00 -0.04 0.93 0.81 2i2pM1 LEU 47 HD23 -0.00 0.04 0.10 -0.04 0.89 0.99 2i2pM1 SER 48 H -0.01 0.17 0.18 -0.55 8.46 8.26 2i2pM1 SER 48 HA -0.01 0.23 0.62 -0.75 4.49 4.58 2i2pM1 SER 48 HB2 -0.00 -0.05 -0.04 -0.04 3.95 3.82 2i2pM1 SER 48 HB3 -0.00 -0.15 0.16 -0.04 3.93 3.89 2i2pM1 GLU 49 H 0.00 0.22 0.15 -0.55 8.60 8.43 2i2pM1 GLU 49 HA 0.01 0.13 0.42 -0.75 4.29 4.10 2i2pM1 GLU 49 HB2 0.01 0.08 0.16 -0.04 2.09 2.29 2i2pM1 GLU 49 HB3 0.00 -0.03 0.19 -0.04 1.99 2.12 2i2pM1 GLU 49 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 2i2pM1 GLU 49 HG3 0.01 -0.03 -0.22 -0.04 2.34 2.05 2i2pM1 GLY 50 H 0.00 0.17 -0.04 -0.55 8.43 8.01 2i2pM1 GLY 50 HA2 0.00 0.02 0.40 -0.51 4.01 3.93 2i2pM1 GLY 50 HA3 0.00 0.11 0.32 -0.51 4.01 3.93 2i2pM1 GLN 51 H 0.00 0.33 -1.13 -0.55 8.47 7.12 2i2pM1 GLN 51 HA 0.00 0.19 0.73 -0.75 4.36 4.53 2i2pM1 GLN 51 HB2 -0.00 0.09 0.21 -0.04 2.15 2.41 2i2pM1 GLN 51 HB3 -0.00 0.04 0.20 -0.04 2.02 2.21 2i2pM1 GLN 51 HG2 -0.00 -0.14 -0.11 -0.04 2.40 2.11 2i2pM1 GLN 51 HG3 -0.01 -0.01 0.11 -0.04 2.39 2.43 2i2pM1 GLN 51 HE21 -0.00 0.11 -0.15 -0.04 6.97 6.88 2i2pM1 GLN 51 HE22 -0.00 -0.24 -0.30 -0.04 7.69 7.12 2i2pM1 ILE 52 H 0.01 0.15 -0.15 -0.55 8.25 7.71 2i2pM1 ILE 52 HA 0.01 0.18 0.70 -0.75 4.18 4.32 2i2pM1 ILE 52 HB 0.01 0.09 -0.14 -0.04 1.89 1.81 2i2pM1 ILE 52 HG12 0.02 0.02 -0.02 -0.04 1.49 1.46 2i2pM1 ILE 52 HG13 0.02 -0.03 -0.17 -0.04 1.21 0.98 2i2pM1 ILE 52 HG23 0.01 0.05 0.14 -0.04 0.93 1.09 2i2pM1 ILE 52 HD13 0.02 -0.00 0.06 -0.04 0.88 0.92 2i2pM1 ASP 53 H 0.01 0.50 0.27 -0.55 8.40 8.63 2i2pM1 ASP 53 HA 0.01 0.14 0.43 -0.75 4.63 4.45 2i2pM1 ASP 53 HB2 0.01 0.03 0.04 -0.04 2.71 2.75 2i2pM1 ASP 53 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 2i2pM1 THR 54 H 0.01 0.11 -0.18 -0.55 8.28 7.67 2i2pM1 THR 54 HA 0.01 0.08 0.54 -0.75 4.39 4.27 2i2pM1 THR 54 HB 0.01 0.04 0.07 -0.04 4.32 4.39 2i2pM1 THR 54 HG23 0.01 -0.03 0.08 -0.04 1.22 1.24 2i2pM1 LEU 55 H 0.01 0.14 -0.48 -0.55 8.37 7.50 2i2pM1 LEU 55 HA 0.01 0.07 0.33 -0.75 4.35 4.01 2i2pM1 LEU 55 HB2 0.02 0.23 0.01 -0.04 1.64 1.87 2i2pM1 LEU 55 HB3 0.02 -0.01 0.06 -0.04 1.64 1.67 2i2pM1 LEU 55 HG 0.01 -0.21 -0.28 -0.04 1.64 1.12 2i2pM1 LEU 55 HD13 0.01 0.05 0.02 -0.04 0.93 0.98 2i2pM1 LEU 55 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 2i2pM1 ARG 56 H 0.02 0.19 -0.70 -0.55 8.46 7.41 2i2pM1 ARG 56 HA 0.03 0.14 0.55 -0.75 4.34 4.31 2i2pM1 ARG 56 HB2 0.02 0.23 0.11 -0.04 1.90 2.21 2i2pM1 ARG 56 HB3 0.02 -0.03 -0.09 -0.04 1.80 1.66 2i2pM1 ARG 56 HG2 0.02 -0.02 -0.12 -0.04 1.67 1.51 2i2pM1 ARG 56 HG3 0.02 0.17 -0.25 -0.04 1.67 1.57 2i2pM1 ARG 56 HD2 0.02 -0.03 -0.06 -0.04 3.22 3.11 2i2pM1 ARG 56 HD3 0.02 0.03 -0.24 -0.04 3.22 2.99 2i2pM1 ASP 57 H 0.02 0.24 -0.03 -0.55 8.40 8.07 2i2pM1 ASP 57 HA 0.02 0.02 0.33 -0.75 4.63 4.24 2i2pM1 ASP 57 HB2 0.01 0.08 0.20 -0.04 2.71 2.96 2i2pM1 ASP 57 HB3 0.01 0.04 -0.03 -0.04 2.70 2.68 2i2pM1 GLU 58 H 0.02 0.20 -0.53 -0.55 8.60 7.75 2i2pM1 GLU 58 HA 0.03 0.09 0.66 -0.75 4.29 4.32 2i2pM1 GLU 58 HB2 0.02 0.10 0.01 -0.04 2.09 2.17 2i2pM1 GLU 58 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.93 2i2pM1 GLU 58 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 2i2pM1 GLU 58 HG3 0.01 -0.04 -0.07 -0.04 2.34 2.20 2i2pM1 VAL 59 H 0.04 0.28 -0.06 -0.55 8.24 7.95 2i2pM1 VAL 59 HA 0.09 -0.00 0.42 -0.75 4.13 3.89 2i2pM1 VAL 59 HB 0.05 0.31 0.28 -0.04 2.12 2.71 2i2pM1 VAL 59 HG13 0.04 0.02 0.02 -0.04 0.97 1.00 2i2pM1 VAL 59 HG23 0.07 -0.02 0.03 -0.04 0.95 1.00 2i2pM1 ALA 60 H 0.04 0.59 -0.25 -0.55 8.40 8.23 2i2pM1 ALA 60 HA 0.03 0.08 0.49 -0.75 4.34 4.19 2i2pM1 ALA 60 HB3 0.02 -0.01 0.00 -0.04 1.41 1.39 2i2pM1 LYS 61 H 0.06 0.23 -0.37 -0.55 8.42 7.79 2i2pM1 LYS 61 HA 0.06 -0.04 0.34 -0.75 4.32 3.92 2i2pM1 LYS 61 HB2 0.07 0.13 0.05 -0.04 1.87 2.08 2i2pM1 LYS 61 HB3 0.05 -0.11 0.12 -0.04 1.79 1.81 2i2pM1 LYS 61 HG2 0.03 -0.06 0.13 -0.04 1.46 1.53 2i2pM1 LYS 61 HG3 0.04 0.07 0.36 -0.04 1.46 1.89 2i2pM1 LYS 61 HD2 0.02 -0.01 0.10 -0.04 1.69 1.77 2i2pM1 LYS 61 HD3 0.02 -0.07 0.05 -0.04 1.68 1.64 2i2pM1 LYS 61 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 2i2pM1 LYS 61 HE3 0.02 -0.05 -0.27 -0.04 2.99 2.65 2i2pM1 PHE 62 H 0.18 0.32 -0.81 -0.55 8.34 7.47 2i2pM1 PHE 62 HA 0.01 0.06 0.89 -0.75 4.62 4.82 2i2pM1 PHE 62 HB2 0.01 -0.05 -0.09 -0.04 3.15 2.98 2i2pM1 PHE 62 HB3 0.01 0.10 0.01 -0.04 3.06 3.14 2i2pM1 PHE 62 HD2 0.01 0.01 0.01 -0.04 7.28 7.27 2i2pM1 PHE 62 HE2 0.01 0.01 0.06 -0.04 7.38 7.43 2i2pM1 PHE 62 HZ 0.01 -0.08 0.05 -0.04 7.32 7.26 2i2pM1 VAL 63 H -0.40 0.08 0.13 -0.55 8.24 7.50 2i2pM1 VAL 63 HA -0.18 0.07 0.55 -0.75 4.13 3.82 2i2pM1 VAL 63 HB -0.36 -0.02 0.15 -0.04 2.12 1.85 2i2pM1 VAL 63 HG13 -0.13 -0.02 -0.16 -0.04 0.97 0.62 2i2pM1 VAL 63 HG23 -0.08 0.01 0.04 -0.04 0.95 0.89 2i2pM1 VAL 64 H -0.13 0.15 0.24 -0.55 8.24 7.95 2i2pM1 VAL 64 HA -0.18 0.21 0.90 -0.75 4.13 4.31 2i2pM1 VAL 64 HB -0.00 -0.01 -0.01 -0.04 2.12 2.05 2i2pM1 VAL 64 HG13 0.05 -0.01 -0.01 -0.04 0.97 0.96 2i2pM1 VAL 64 HG23 -0.02 0.10 -0.26 -0.04 0.95 0.74 2i2pM1 GLU 65 H 0.03 0.54 0.23 -0.55 8.60 8.86 2i2pM1 GLU 65 HA 0.04 0.10 0.50 -0.75 4.29 4.18 2i2pM1 GLU 65 HB2 0.05 0.03 0.04 -0.04 2.09 2.18 2i2pM1 GLU 65 HB3 -0.00 -0.12 0.16 -0.04 1.99 1.99 2i2pM1 GLU 65 HG2 0.32 -0.06 0.21 -0.04 2.34 2.77 2i2pM1 GLU 65 HG3 0.15 0.19 0.11 -0.04 2.34 2.74 2i2pM1 GLY 66 H -0.03 0.12 0.13 -0.55 8.43 8.11 2i2pM1 GLY 66 HA2 -0.05 0.04 0.41 -0.51 4.01 3.89 2i2pM1 GLY 66 HA3 -0.04 -0.00 0.48 -0.51 4.01 3.93 2i2pM1 ASP 67 H -0.05 0.17 0.16 -0.55 8.40 8.14 2i2pM1 ASP 67 HA -0.04 0.04 0.39 -0.75 4.63 4.27 2i2pM1 ASP 67 HB2 -0.07 0.04 -0.03 -0.04 2.71 2.61 2i2pM1 ASP 67 HB3 -0.04 0.02 0.11 -0.04 2.70 2.74 2i2pM1 LEU 68 H -0.07 0.42 -0.64 -0.55 8.37 7.53 2i2pM1 LEU 68 HA -0.08 0.04 0.30 -0.75 4.35 3.85 2i2pM1 LEU 68 HB2 -0.10 -0.04 -0.50 -0.04 1.64 0.96 2i2pM1 LEU 68 HB3 -0.04 0.04 -0.18 -0.04 1.64 1.43 2i2pM1 LEU 68 HG -0.21 0.09 -0.08 -0.04 1.64 1.40 2i2pM1 LEU 68 HD13 -0.09 -0.01 0.15 -0.04 0.93 0.94 2i2pM1 LEU 68 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.71 2i2pM1 ARG 69 H -0.04 0.59 -0.06 -0.55 8.46 8.40 2i2pM1 ARG 69 HA -0.01 -0.00 0.40 -0.75 4.34 3.97 2i2pM1 ARG 69 HB2 -0.05 0.17 0.13 -0.04 1.90 2.11 2i2pM1 ARG 69 HB3 -0.03 -0.05 0.07 -0.04 1.80 1.75 2i2pM1 ARG 69 HG2 -0.02 0.15 0.12 -0.04 1.67 1.88 2i2pM1 ARG 69 HG3 -0.06 -0.02 0.06 -0.04 1.67 1.61 2i2pM1 ARG 69 HD2 0.01 -0.00 0.03 -0.04 3.22 3.21 2i2pM1 ARG 69 HD3 0.01 -0.07 -0.07 -0.04 3.22 3.06 2i2pM1 ARG 70 H -0.03 0.30 -0.48 -0.55 8.46 7.69 2i2pM1 ARG 70 HA -0.02 0.06 0.52 -0.75 4.34 4.14 2i2pM1 ARG 70 HB2 -0.03 0.03 0.05 -0.04 1.90 1.91 2i2pM1 ARG 70 HB3 -0.03 0.08 0.11 -0.04 1.80 1.92 2i2pM1 ARG 70 HG2 -0.02 -0.02 -0.13 -0.04 1.67 1.47 2i2pM1 ARG 70 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.62 2i2pM1 ARG 70 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 2i2pM1 ARG 70 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 2i2pM1 GLU 71 H -0.03 0.66 -0.03 -0.55 8.60 8.66 2i2pM1 GLU 71 HA -0.01 -0.02 0.44 -0.75 4.29 3.94 2i2pM1 GLU 71 HB2 -0.04 0.06 0.16 -0.04 2.09 2.23 2i2pM1 GLU 71 HB3 -0.03 0.19 0.28 -0.04 1.99 2.39 2i2pM1 GLU 71 HG2 -0.01 -0.04 -0.17 -0.04 2.34 2.08 2i2pM1 GLU 71 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 2i2pM1 ILE 72 H -0.01 0.60 -0.06 -0.55 8.25 8.23 2i2pM1 ILE 72 HA 0.01 0.02 0.48 -0.75 4.18 3.94 2i2pM1 ILE 72 HB 0.01 0.08 0.12 -0.04 1.89 2.05 2i2pM1 ILE 72 HG12 0.02 -0.01 -0.01 -0.04 1.49 1.45 2i2pM1 ILE 72 HG13 0.02 -0.03 0.03 -0.04 1.21 1.19 2i2pM1 ILE 72 HG23 0.03 0.00 -0.18 -0.04 0.93 0.75 2i2pM1 ILE 72 HD13 0.00 0.00 -0.04 -0.04 0.88 0.80 2i2pM1 SER 73 H -0.00 0.51 -0.19 -0.55 8.46 8.23 2i2pM1 SER 73 HA 0.00 0.02 0.40 -0.75 4.49 4.16 2i2pM1 SER 73 HB2 -0.01 -0.05 0.10 -0.04 3.95 3.95 2i2pM1 SER 73 HB3 -0.01 0.11 0.20 -0.04 3.93 4.19 2i2pM1 MET 74 H 0.00 0.38 -0.56 -0.55 8.47 7.74 2i2pM1 MET 74 HA 0.00 0.04 0.59 -0.75 4.52 4.40 2i2pM1 MET 74 HB2 -0.00 0.00 0.09 -0.04 2.15 2.20 2i2pM1 MET 74 HB3 -0.00 0.21 0.20 -0.04 2.03 2.40 2i2pM1 MET 74 HG2 -0.00 -0.03 -0.00 -0.04 2.63 2.56 2i2pM1 MET 74 HG3 0.00 -0.02 -0.22 -0.04 2.56 2.29 2i2pM1 MET 74 HE3 -0.00 0.00 0.00 -0.04 2.10 2.06 2i2pM1 SER 75 H 0.01 0.47 0.04 -0.55 8.46 8.43 2i2pM1 SER 75 HA 0.01 -0.04 0.40 -0.75 4.49 4.10 2i2pM1 SER 75 HB2 0.03 0.12 0.17 -0.04 3.95 4.24 2i2pM1 SER 75 HB3 0.01 -0.07 0.07 -0.04 3.93 3.90 2i2pM1 ILE 76 H 0.05 0.51 -0.28 -0.55 8.25 7.99 2i2pM1 ILE 76 HA 0.22 0.03 0.38 -0.75 4.18 4.05 2i2pM1 ILE 76 HB 0.04 0.15 0.08 -0.04 1.89 2.11 2i2pM1 ILE 76 HG12 0.31 -0.02 0.04 -0.04 1.49 1.77 2i2pM1 ILE 76 HG13 0.10 0.07 0.05 -0.04 1.21 1.40 2i2pM1 ILE 76 HG23 -0.00 0.00 -0.07 -0.04 0.93 0.82 2i2pM1 ILE 76 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.80 2i2pM1 LYS 77 H 0.03 0.23 -0.31 -0.55 8.42 7.81 2i2pM1 LYS 77 HA 0.02 0.08 0.40 -0.75 4.32 4.07 2i2pM1 LYS 77 HB2 0.01 0.07 0.17 -0.04 1.87 2.08 2i2pM1 LYS 77 HB3 0.01 0.07 0.20 -0.04 1.79 2.03 2i2pM1 LYS 77 HG2 0.01 -0.02 0.05 -0.04 1.46 1.45 2i2pM1 LYS 77 HG3 0.00 -0.03 0.02 -0.04 1.46 1.42 2i2pM1 LYS 77 HD2 0.01 0.04 -0.12 -0.04 1.69 1.57 2i2pM1 LYS 77 HD3 0.01 -0.07 -0.18 -0.04 1.68 1.39 2i2pM1 LYS 77 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.89 2i2pM1 LYS 77 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2i2pM1 ARG 78 H 0.02 0.77 -0.01 -0.55 8.46 8.68 2i2pM1 ARG 78 HA 0.01 -0.06 0.43 -0.75 4.34 3.97 2i2pM1 ARG 78 HB2 0.01 0.12 0.11 -0.04 1.90 2.10 2i2pM1 ARG 78 HB3 0.01 0.02 -0.01 -0.04 1.80 1.78 2i2pM1 ARG 78 HG2 0.01 -0.03 0.06 -0.04 1.67 1.66 2i2pM1 ARG 78 HG3 0.00 -0.02 0.01 -0.04 1.67 1.62 2i2pM1 ARG 78 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 2i2pM1 ARG 78 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 2i2pM1 LEU 79 H 0.03 0.45 -0.56 -0.55 8.37 7.75 2i2pM1 LEU 79 HA -0.00 -0.06 0.66 -0.75 4.35 4.20 2i2pM1 LEU 79 HB2 0.02 0.19 0.25 -0.04 1.64 2.05 2i2pM1 LEU 79 HB3 -0.07 -0.11 0.12 -0.04 1.64 1.54 2i2pM1 LEU 79 HG -0.01 0.02 -0.02 -0.04 1.64 1.58 2i2pM1 LEU 79 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.66 2i2pM1 LEU 79 HD23 -0.04 -0.04 -0.05 -0.04 0.89 0.72 2i2pM1 MET 80 H 0.01 0.05 -0.25 -0.55 8.47 7.73 2i2pM1 MET 80 HA 0.02 0.13 0.37 -0.75 4.52 4.28 2i2pM1 MET 80 HB2 0.05 0.37 -0.14 -0.04 2.15 2.38 2i2pM1 MET 80 HB3 0.02 0.01 -0.00 -0.04 2.03 2.01 2i2pM1 MET 80 HG2 0.01 -0.15 -0.11 -0.04 2.63 2.34 2i2pM1 MET 80 HG3 0.01 0.12 0.08 -0.04 2.56 2.73 2i2pM1 MET 80 HE3 0.00 0.03 -0.02 -0.04 2.10 2.08 2i2pM1 ASP 81 H 0.01 0.41 0.15 -0.55 8.40 8.42 2i2pM1 ASP 81 HA 0.00 0.04 0.37 -0.75 4.63 4.29 2i2pM1 ASP 81 HB2 0.01 -0.00 0.07 -0.04 2.71 2.75 2i2pM1 ASP 81 HB3 0.00 -0.06 0.14 -0.04 2.70 2.74 2i2pM1 LEU 82 H 0.01 -0.01 -0.74 -0.55 8.37 7.09 2i2pM1 LEU 82 HA 0.01 0.15 0.89 -0.75 4.35 4.65 2i2pM1 LEU 82 HB2 0.01 -0.12 -0.06 -0.04 1.64 1.43 2i2pM1 LEU 82 HB3 0.01 0.02 0.03 -0.04 1.64 1.66 2i2pM1 LEU 82 HG 0.01 -0.01 -0.11 -0.04 1.64 1.48 2i2pM1 LEU 82 HD13 0.01 0.10 0.14 -0.04 0.93 1.14 2i2pM1 LEU 82 HD23 0.01 0.00 0.00 -0.04 0.89 0.86 2i2pM1 GLY 83 H 0.01 0.15 0.07 -0.55 8.43 8.12 2i2pM1 GLY 83 HA2 0.01 0.18 0.33 -0.51 4.01 4.02 2i2pM1 GLY 83 HA3 0.01 -0.00 0.37 -0.51 4.01 3.88 2i2pM1 CYS 84 H 0.02 0.58 -0.67 -0.55 8.50 7.87 2i2pM1 CYS 84 HA 0.05 0.13 0.76 -0.75 4.58 4.77 2i2pM1 CYS 84 HB2 0.05 -0.08 -0.03 -0.04 2.97 2.87 2i2pM1 CYS 84 HB3 0.03 0.04 -0.03 -0.04 2.97 2.97 2i2pM1 TYR 85 H 0.16 0.17 0.14 -0.55 8.29 8.22 2i2pM1 TYR 85 HA 0.01 0.09 0.35 -0.75 4.56 4.25 2i2pM1 TYR 85 HB2 0.00 0.05 0.18 -0.04 3.06 3.25 2i2pM1 TYR 85 HB3 -0.00 -0.13 0.20 -0.04 2.98 3.01 2i2pM1 TYR 85 HD2 0.00 -0.01 -0.02 -0.04 7.15 7.08 2i2pM1 TYR 85 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.78 2i2pM1 ARG 86 H 0.23 0.08 -0.02 -0.55 8.46 8.20 2i2pM1 ARG 86 HA -0.00 0.07 0.37 -0.75 4.34 4.03 2i2pM1 ARG 86 HB2 0.06 -0.11 0.09 -0.04 1.90 1.90 2i2pM1 ARG 86 HB3 -0.03 0.11 -0.07 -0.04 1.80 1.77 2i2pM1 ARG 86 HG2 -0.00 0.12 0.10 -0.04 1.67 1.85 2i2pM1 ARG 86 HG3 0.10 -0.06 0.08 -0.04 1.67 1.75 2i2pM1 ARG 86 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 2i2pM1 ARG 86 HD3 0.02 -0.05 0.02 -0.04 3.22 3.16 2i2pM1 GLY 87 H 0.00 -0.05 -0.44 -0.55 8.43 7.39 2i2pM1 GLY 87 HA2 -0.01 0.35 0.38 -0.51 4.01 4.22 2i2pM1 GLY 87 HA3 -0.00 -0.13 0.01 -0.51 4.01 3.38 2i2pM1 LEU 88 H -0.05 0.59 0.05 -0.55 8.37 8.41 2i2pM1 LEU 88 HA -0.02 0.10 0.55 -0.75 4.35 4.22 2i2pM1 LEU 88 HB2 -0.11 -0.05 0.08 -0.04 1.64 1.52 2i2pM1 LEU 88 HB3 -0.05 -0.08 -0.03 -0.04 1.64 1.44 2i2pM1 LEU 88 HG -0.00 0.16 -0.42 -0.04 1.64 1.33 2i2pM1 LEU 88 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 2i2pM1 LEU 88 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.75 2i2pM1 ARG 89 H -0.28 0.72 0.11 -0.55 8.46 8.46 2i2pM1 ARG 89 HA -0.16 -0.08 0.39 -0.75 4.34 3.74 2i2pM1 ARG 89 HB2 -0.31 0.06 0.02 -0.04 1.90 1.62 2i2pM1 ARG 89 HB3 -0.18 0.21 -0.02 -0.04 1.80 1.77 2i2pM1 ARG 89 HG2 -1.04 -0.05 0.03 -0.04 1.67 0.57 2i2pM1 ARG 89 HG3 -1.48 -0.11 -0.03 -0.04 1.67 0.02 2i2pM1 ARG 89 HD2 -0.16 0.10 0.02 -0.04 3.22 3.14 2i2pM1 ARG 89 HD3 -0.20 -0.02 0.04 -0.04 3.22 3.01 2i2pM1 HIS 90 H 0.04 0.25 -0.88 -0.55 8.41 7.27 2i2pM1 HIS 90 HA -0.05 0.04 0.47 -0.75 4.63 4.34 2i2pM1 HIS 90 HB2 -0.04 0.22 0.23 -0.04 3.26 3.63 2i2pM1 HIS 90 HB3 -0.03 0.22 0.23 -0.04 3.20 3.58 2i2pM1 HIS 90 HD2 -0.01 0.11 0.17 -0.04 6.97 7.19 2i2pM1 HIS 90 HE1 -0.00 -0.09 -0.01 -0.04 7.75 7.60 2i2pM1 ARG 91 H -0.02 0.12 -0.62 -0.55 8.46 7.38 2i2pM1 ARG 91 HA -0.06 0.19 0.97 -0.75 4.34 4.69 2i2pM1 ARG 91 HB2 -0.02 -0.09 0.09 -0.04 1.90 1.84 2i2pM1 ARG 91 HB3 -0.01 0.13 -0.05 -0.04 1.80 1.84 2i2pM1 ARG 91 HG2 -0.03 0.42 0.23 -0.04 1.67 2.25 2i2pM1 ARG 91 HG3 -0.02 -0.11 -0.17 -0.04 1.67 1.33 2i2pM1 ARG 91 HD2 -0.01 0.06 0.08 -0.04 3.22 3.31 2i2pM1 ARG 91 HD3 -0.02 -0.11 0.00 -0.04 3.22 3.05 2i2pM1 ARG 92 H -0.04 0.21 0.13 -0.55 8.46 8.21 2i2pM1 ARG 92 HA -0.03 0.11 0.47 -0.75 4.34 4.14 2i2pM1 ARG 92 HB2 -0.03 0.01 0.14 -0.04 1.90 1.97 2i2pM1 ARG 92 HB3 -0.03 -0.02 0.11 -0.04 1.80 1.82 2i2pM1 ARG 92 HG2 -0.02 0.05 0.18 -0.04 1.67 1.84 2i2pM1 ARG 92 HG3 -0.02 -0.02 0.07 -0.04 1.67 1.66 2i2pM1 ARG 92 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 2i2pM1 ARG 92 HD3 -0.01 -0.00 0.05 -0.04 3.22 3.21 2i2pM1 GLY 93 H -0.05 0.09 -1.10 -0.55 8.43 6.82 2i2pM1 GLY 93 HA2 -0.05 0.04 0.21 -0.51 4.01 3.70 2i2pM1 GLY 93 HA3 -0.03 0.03 0.37 -0.51 4.01 3.86 2i2pM1 LEU 94 H -0.03 -0.02 -0.54 -0.55 8.37 7.23 2i2pM1 LEU 94 HA -0.01 0.10 0.63 -0.75 4.35 4.32 2i2pM1 LEU 94 HB2 -0.02 0.06 -0.02 -0.04 1.64 1.61 2i2pM1 LEU 94 HB3 -0.00 -0.05 0.08 -0.04 1.64 1.62 2i2pM1 LEU 94 HG -0.03 -0.11 -0.13 -0.04 1.64 1.34 2i2pM1 LEU 94 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.86 2i2pM1 LEU 94 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 2i2pM1 PRO 95 HA 0.04 0.09 0.37 -0.51 4.44 4.44 2i2pM1 PRO 95 HB2 0.04 -0.12 -0.03 -0.04 2.28 2.12 2i2pM1 PRO 95 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2i2pM1 PRO 95 HG2 0.03 0.01 -0.04 -0.04 2.03 1.99 2i2pM1 PRO 95 HG3 0.02 0.10 0.01 -0.04 2.03 2.12 2i2pM1 PRO 95 HD2 0.01 0.09 0.19 -0.04 3.68 3.92 2i2pM1 PRO 95 HD3 0.01 0.10 0.18 -0.04 3.65 3.89 2i2pM1 VAL 96 H 0.06 0.12 0.03 -0.55 8.24 7.89 2i2pM1 VAL 96 HA 0.06 0.13 0.68 -0.75 4.13 4.25 2i2pM1 VAL 96 HB 0.00 -0.01 0.09 -0.04 2.12 2.16 2i2pM1 VAL 96 HG13 -0.06 0.05 0.12 -0.04 0.97 1.03 2i2pM1 VAL 96 HG23 0.10 0.06 -0.46 -0.04 0.95 0.61 2i2pM1 ARG 97 H 0.06 0.13 -0.17 -0.55 8.46 7.92 2i2pM1 ARG 97 HA 0.05 0.14 0.64 -0.75 4.34 4.42 2i2pM1 ARG 97 HB2 0.03 -0.03 0.04 -0.04 1.90 1.91 2i2pM1 ARG 97 HB3 0.03 0.03 0.13 -0.04 1.80 1.94 2i2pM1 ARG 97 HG2 0.02 0.07 0.05 -0.04 1.67 1.77 2i2pM1 ARG 97 HG3 0.03 -0.05 -0.55 -0.04 1.67 1.05 2i2pM1 ARG 97 HD2 0.03 -0.02 -0.06 -0.04 3.22 3.13 2i2pM1 ARG 97 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.18 2i2pM1 GLY 98 H 0.07 0.12 -0.05 -0.55 8.43 8.02 2i2pM1 GLY 98 HA2 0.03 -0.01 0.33 -0.51 4.01 3.85 2i2pM1 GLY 98 HA3 0.02 0.05 0.35 -0.51 4.01 3.92 2i2pM1 GLN 99 H 0.05 0.19 -0.01 -0.55 8.47 8.16 2i2pM1 GLN 99 HA 0.02 0.10 0.68 -0.75 4.36 4.41 2i2pM1 GLN 99 HB2 0.03 -0.11 -0.10 -0.04 2.15 1.93 2i2pM1 GLN 99 HB3 0.02 0.15 0.02 -0.04 2.02 2.18 2i2pM1 GLN 99 HG2 0.02 -0.02 -0.00 -0.04 2.40 2.36 2i2pM1 GLN 99 HG3 0.02 0.47 -0.15 -0.04 2.39 2.69 2i2pM1 GLN 99 HE21 0.03 -0.10 -0.04 -0.04 6.97 6.82 2i2pM1 GLN 99 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 2i2pM1 ARG 100 H 0.02 0.13 0.15 -0.55 8.46 8.21 2i2pM1 ARG 100 HA 0.02 0.02 0.45 -0.75 4.34 4.08 2i2pM1 ARG 100 HB2 0.01 -0.12 0.13 -0.04 1.90 1.89 2i2pM1 ARG 100 HB3 0.01 0.03 0.15 -0.04 1.80 1.95 2i2pM1 ARG 100 HG2 0.01 0.01 0.15 -0.04 1.67 1.80 2i2pM1 ARG 100 HG3 0.01 0.21 0.05 -0.04 1.67 1.90 2i2pM1 ARG 100 HD2 0.01 0.10 -0.04 -0.04 3.22 3.25 2i2pM1 ARG 100 HD3 0.01 -0.18 0.01 -0.04 3.22 3.02 2i2pM1 THR 101 H 0.02 0.11 0.16 -0.55 8.28 8.02 2i2pM1 THR 101 HA 0.02 0.29 0.86 -0.75 4.39 4.80 2i2pM1 THR 101 HB 0.02 -0.00 0.14 -0.04 4.32 4.44 2i2pM1 THR 101 HG23 0.02 0.02 0.04 -0.04 1.22 1.26 2i2pM1 LYS 102 H 0.01 -0.02 -0.11 -0.55 8.42 7.75 2i2pM1 LYS 102 HA 0.01 0.26 0.89 -0.75 4.32 4.72 2i2pM1 LYS 102 HB2 0.01 0.02 0.03 -0.04 1.87 1.89 2i2pM1 LYS 102 HB3 0.01 0.03 0.00 -0.04 1.79 1.79 2i2pM1 LYS 102 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 2i2pM1 LYS 102 HG3 0.01 0.03 -0.04 -0.04 1.46 1.42 2i2pM1 LYS 102 HD2 0.01 -0.22 0.03 -0.04 1.69 1.47 2i2pM1 LYS 102 HD3 0.01 0.01 0.05 -0.04 1.68 1.71 2i2pM1 LYS 102 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 2i2pM1 LYS 102 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 2i2pM1 THR 103 H 0.01 0.14 -0.06 -0.55 8.28 7.82 2i2pM1 THR 103 HA 0.01 0.14 0.62 -0.75 4.39 4.40 2i2pM1 THR 103 HB 0.01 -0.00 -0.06 -0.04 4.32 4.22 2i2pM1 THR 103 HG23 0.01 0.01 0.03 -0.04 1.22 1.22 2i2pM1 ASN 104 H 0.01 0.12 0.06 -0.55 8.53 8.17 2i2pM1 ASN 104 HA 0.01 -0.06 0.39 -0.75 4.76 4.34 2i2pM1 ASN 104 HB2 0.01 0.12 0.17 -0.04 2.88 3.14 2i2pM1 ASN 104 HB3 0.01 0.01 0.06 -0.04 2.79 2.83 2i2pM1 ASN 104 HD21 0.01 0.00 -0.09 -0.04 7.03 6.91 2i2pM1 ASN 104 HD22 0.01 0.06 -0.10 -0.04 7.74 7.66 2i2pM1 ALA 105 H 0.01 -0.09 0.08 -0.55 8.40 7.84 2i2pM1 ALA 105 HA 0.01 0.18 0.60 -0.75 4.34 4.37 2i2pM1 ALA 105 HB3 0.01 0.07 -0.12 -0.04 1.41 1.32 2i2pM1 ARG 106 H 0.00 -0.10 0.06 -0.55 8.46 7.87 2i2pM1 ARG 106 HA 0.00 0.49 0.36 -0.75 4.34 4.45 2i2pM1 ARG 106 HB2 0.00 -0.03 0.15 -0.04 1.90 1.98 2i2pM1 ARG 106 HB3 0.00 0.05 -0.01 -0.04 1.80 1.80 2i2pM1 ARG 106 HG2 0.00 -0.23 0.09 -0.04 1.67 1.49 2i2pM1 ARG 106 HG3 0.00 -0.01 0.07 -0.04 1.67 1.69 2i2pM1 ARG 106 HD2 0.00 -0.05 0.01 -0.04 3.22 3.14 2i2pM1 ARG 106 HD3 0.00 0.13 -0.17 -0.04 3.22 3.14 2i2pM1 THR 107 H 0.00 0.50 0.05 -0.55 8.28 8.28 2i2pM1 THR 107 HA 0.00 0.17 0.69 -0.75 4.39 4.49 2i2pM1 THR 107 HB 0.01 -0.04 -0.10 -0.04 4.32 4.15 2i2pM1 THR 107 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 2i2pM1 ARG 108 H 0.01 0.19 0.21 -0.55 8.46 8.31 2i2pM1 ARG 108 HA -0.00 0.14 0.64 -0.75 4.34 4.36 2i2pM1 ARG 108 HB2 0.01 -0.11 0.04 -0.04 1.90 1.81 2i2pM1 ARG 108 HB3 0.01 0.03 0.11 -0.04 1.80 1.90 2i2pM1 ARG 108 HG2 0.01 -0.15 -0.89 -0.04 1.67 0.60 2i2pM1 ARG 108 HG3 -0.01 0.40 -0.41 -0.04 1.67 1.61 2i2pM1 ARG 108 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.18 2i2pM1 ARG 108 HD3 0.02 -0.12 -0.07 -0.04 3.22 3.01 2i2pM1 LYS 109 H -0.00 -0.04 0.09 -0.55 8.42 7.92 2i2pM1 LYS 109 HA -0.01 0.27 0.87 -0.75 4.32 4.69 2i2pM1 LYS 109 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.93 2i2pM1 LYS 109 HB3 -0.01 0.16 -0.03 -0.04 1.79 1.87 2i2pM1 LYS 109 HG2 0.00 -0.07 -0.05 -0.04 1.46 1.30 2i2pM1 LYS 109 HG3 0.00 0.09 0.12 -0.04 1.46 1.63 2i2pM1 LYS 109 HD2 0.00 -0.25 -0.37 -0.04 1.69 1.03 2i2pM1 LYS 109 HD3 -0.00 0.41 -0.51 -0.04 1.68 1.54 2i2pM1 LYS 109 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.94 2i2pM1 LYS 109 HE3 -0.00 -0.08 -0.11 -0.04 2.99 2.76 2i2pM1 GLY 110 H -0.00 0.00 -0.42 -0.55 8.43 7.47 2i2pM1 GLY 110 HA2 -0.00 0.01 0.14 -0.51 4.01 3.65 2i2pM1 GLY 110 HA3 -0.01 0.12 0.30 -0.51 4.01 3.92 2i2pM1 PRO 111 HA -0.00 -0.05 0.49 -0.51 4.44 4.37 2i2pM1 PRO 111 HB2 -0.00 0.11 0.09 -0.04 2.28 2.44 2i2pM1 PRO 111 HB3 -0.00 -0.03 0.13 -0.04 2.02 2.07 2i2pM1 PRO 111 HG2 -0.00 0.10 -0.00 -0.04 2.03 2.08 2i2pM1 PRO 111 HG3 -0.00 -0.00 0.06 -0.04 2.03 2.04 2i2pM1 PRO 111 HD2 -0.00 0.12 0.18 -0.04 3.68 3.94 2i2pM1 PRO 111 HD3 -0.00 0.08 0.14 -0.04 3.65 3.83 2i2pM1 ARG 112 H 0.00 -0.01 0.15 -0.55 8.46 8.05 2i2pM1 ARG 112 HA -0.00 0.23 0.59 -0.75 4.34 4.40 2i2pM1 ARG 112 HB2 0.00 -0.01 0.06 -0.04 1.90 1.91 2i2pM1 ARG 112 HB3 0.00 -0.04 0.06 -0.04 1.80 1.77 2i2pM1 ARG 112 HG2 0.00 0.01 -0.16 -0.04 1.67 1.48 2i2pM1 ARG 112 HG3 0.00 -0.01 -0.18 -0.04 1.67 1.44 2i2pM1 ARG 112 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 2i2pM1 ARG 112 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2i2pM1 LYS 113 H -0.00 0.13 0.03 -0.55 8.42 8.02 2i2pM1 LYS 113 HA -0.00 0.23 0.89 -0.75 4.32 4.68 2i2pM1 LYS 113 HB2 -0.00 -0.05 0.21 -0.04 1.87 1.99 2i2pM1 LYS 113 HB3 -0.00 0.03 0.08 -0.04 1.79 1.86 2i2pM1 LYS 113 HG2 -0.00 0.00 -0.06 -0.04 1.46 1.36 2i2pM1 LYS 113 HG3 -0.00 0.05 -0.40 -0.04 1.46 1.07 2i2pM1 LYS 113 HD2 -0.00 0.09 -0.03 -0.04 1.69 1.70 2i2pM1 LYS 113 HD3 -0.00 -0.06 0.03 -0.04 1.68 1.61 2i2pM1 LYS 113 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 2i2pM1 LYS 113 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 2i2pM1 PRO 114 HA 0.00 0.14 0.34 -0.51 4.44 4.41 2i2pM1 PRO 114 HB2 0.00 0.03 0.04 -0.04 2.28 2.31 2i2pM1 PRO 114 HB3 0.00 -0.00 -0.01 -0.04 2.02 1.97 2i2pM1 PRO 114 HG2 -0.00 0.04 0.03 -0.04 2.03 2.05 2i2pM1 PRO 114 HG3 0.00 0.02 -0.00 -0.04 2.03 2.01 2i2pM1 PRO 114 HD2 -0.00 0.25 0.07 -0.04 3.68 3.95 2i2pM1 PRO 114 HD3 -0.00 0.01 -0.43 -0.04 3.65 3.19