============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 20 1.000 6.838 1.790 4.504 -99.200 -91.000 HIS 22 0.900 10.218 4.628 5.972 -99.200 -91.000 HIS 25 0.900 8.592 -1.460 3.565 -99.200 -91.000 HIS 34 0.900 8.869 8.530 0.254 -99.200 -91.000 HIS 35 0.900 6.190 8.755 -6.972 -99.200 -91.000 TYR 43 0.840 13.533 11.093 -1.072 -99.200 -91.000 HIS 52 0.900 -0.315 8.683 -3.887 -99.200 -91.000 TYR 65 0.840 -3.088 6.518 1.953 -99.200 -91.000 TYR 66 0.840 -9.204 1.127 -1.587 -99.200 -91.000 HIS 67 0.900 -3.899 3.918 -8.800 -99.200 -91.000 HIS 70 0.900 -5.814 -0.500 -1.383 -99.200 -91.000 PHE 76 1.000 6.965 6.436 -9.910 -99.200 -91.000 HIS 83 0.900 3.181 -5.336 0.531 -99.200 -91.000 HIS 106 0.900 -5.444 -2.962 5.298 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1it1A16 ALA 1 HA -0.12 -0.03 0.22 -0.75 4.34 3.66 1it1A16 ALA 1 HB3 -0.06 -0.02 0.06 -0.04 1.41 1.34 1it1A16 PRO 2 HA -0.14 0.06 0.46 -0.51 4.44 4.31 1it1A16 PRO 2 HB2 -0.27 -0.01 -0.06 -0.04 2.28 1.89 1it1A16 PRO 2 HB3 -0.34 0.04 0.10 -0.04 2.02 1.77 1it1A16 PRO 2 HG2 -0.40 -0.02 0.08 -0.04 2.03 1.65 1it1A16 PRO 2 HG3 -1.08 0.04 0.08 -0.04 2.03 1.03 1it1A16 PRO 2 HD2 -0.24 0.06 0.19 -0.04 3.68 3.64 1it1A16 PRO 2 HD3 -0.33 0.17 0.15 -0.04 3.65 3.61 1it1A16 LYS 3 H -0.09 0.13 0.07 -0.55 8.42 7.98 1it1A16 LYS 3 HA -0.08 0.16 0.82 -0.75 4.32 4.47 1it1A16 LYS 3 HB2 -0.05 -0.05 0.20 -0.04 1.87 1.93 1it1A16 LYS 3 HB3 -0.05 0.02 0.08 -0.04 1.79 1.80 1it1A16 LYS 3 HG2 -0.05 0.04 -0.09 -0.04 1.46 1.31 1it1A16 LYS 3 HG3 -0.06 0.04 -0.10 -0.04 1.46 1.29 1it1A16 LYS 3 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 1it1A16 LYS 3 HD3 -0.04 -0.04 0.03 -0.04 1.68 1.60 1it1A16 LYS 3 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1it1A16 LYS 3 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 1it1A16 ALA 4 H -0.11 0.20 -0.07 -0.55 8.40 7.87 1it1A16 ALA 4 HA -0.24 0.01 0.30 -0.75 4.34 3.66 1it1A16 ALA 4 HB3 -0.21 -0.01 0.03 -0.04 1.41 1.18 1it1A16 PRO 5 HA -0.02 0.13 0.54 -0.51 4.44 4.58 1it1A16 PRO 5 HB2 0.09 0.08 0.04 -0.04 2.28 2.45 1it1A16 PRO 5 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 1it1A16 PRO 5 HG2 0.28 -0.01 0.02 -0.04 2.03 2.27 1it1A16 PRO 5 HG3 0.11 0.02 0.05 -0.04 2.03 2.16 1it1A16 PRO 5 HD2 -0.90 0.01 0.16 -0.04 3.68 2.91 1it1A16 PRO 5 HD3 -0.16 0.16 0.15 -0.04 3.65 3.76 1it1A16 ALA 6 H 0.02 0.09 0.15 -0.55 8.40 8.11 1it1A16 ALA 6 HA 0.02 -0.00 0.39 -0.75 4.34 3.99 1it1A16 ALA 6 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1it1A16 ASP 7 H 0.03 0.07 0.18 -0.55 8.40 8.14 1it1A16 ASP 7 HA 0.04 -0.14 0.57 -0.75 4.63 4.34 1it1A16 ASP 7 HB2 -0.00 0.12 0.05 -0.04 2.71 2.84 1it1A16 ASP 7 HB3 -0.04 -0.11 0.17 -0.04 2.70 2.68 1it1A16 GLY 8 H -0.04 0.09 0.10 -0.55 8.43 8.04 1it1A16 GLY 8 HA2 0.01 0.00 0.12 -0.51 4.01 3.63 1it1A16 GLY 8 HA3 0.02 0.19 0.68 -0.51 4.01 4.39 1it1A16 LEU 9 H 0.05 0.26 0.11 -0.55 8.37 8.24 1it1A16 LEU 9 HA 0.09 0.05 0.41 -0.75 4.35 4.14 1it1A16 LEU 9 HB2 0.18 0.12 0.25 -0.04 1.64 2.14 1it1A16 LEU 9 HB3 0.17 -0.12 0.14 -0.04 1.64 1.79 1it1A16 LEU 9 HG 0.12 0.05 0.03 -0.04 1.64 1.80 1it1A16 LEU 9 HD13 0.31 0.01 -0.02 -0.04 0.93 1.19 1it1A16 LEU 9 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.86 1it1A16 LYS 10 H 0.06 0.16 0.22 -0.55 8.42 8.30 1it1A16 LYS 10 HA 0.06 0.30 0.74 -0.75 4.32 4.66 1it1A16 LYS 10 HB2 0.05 -0.02 0.19 -0.04 1.87 2.04 1it1A16 LYS 10 HB3 0.05 -0.02 -0.06 -0.04 1.79 1.71 1it1A16 LYS 10 HG2 0.04 0.01 -0.26 -0.04 1.46 1.21 1it1A16 LYS 10 HG3 0.04 0.12 -0.13 -0.04 1.46 1.45 1it1A16 LYS 10 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.63 1it1A16 LYS 10 HD3 0.04 0.02 -0.11 -0.04 1.68 1.58 1it1A16 LYS 10 HE2 0.03 -0.00 -0.08 -0.04 2.99 2.90 1it1A16 LYS 10 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 1it1A16 MET 11 H 0.07 0.99 0.37 -0.55 8.47 9.35 1it1A16 MET 11 HA 0.08 0.04 0.67 -0.75 4.52 4.56 1it1A16 MET 11 HB2 0.07 0.17 0.27 -0.04 2.15 2.62 1it1A16 MET 11 HB3 0.19 -0.03 0.18 -0.04 2.03 2.33 1it1A16 MET 11 HG2 0.08 0.01 -0.03 -0.04 2.63 2.65 1it1A16 MET 11 HG3 0.18 -0.01 0.04 -0.04 2.56 2.72 1it1A16 MET 11 HE3 0.03 0.00 -0.05 -0.04 2.10 2.04 1it1A16 ASP 12 H 0.06 0.26 0.17 -0.55 8.40 8.35 1it1A16 ASP 12 HA 0.08 0.19 0.74 -0.75 4.63 4.89 1it1A16 ASP 12 HB2 0.05 0.07 0.14 -0.04 2.71 2.92 1it1A16 ASP 12 HB3 0.05 0.01 -0.05 -0.04 2.70 2.67 1it1A16 LYS 13 H 0.11 0.02 -0.26 -0.55 8.42 7.73 1it1A16 LYS 13 HA 0.01 0.05 0.33 -0.75 4.32 3.96 1it1A16 LYS 13 HB2 0.16 -0.05 0.01 -0.04 1.87 1.96 1it1A16 LYS 13 HB3 -0.12 0.02 -0.01 -0.04 1.79 1.64 1it1A16 LYS 13 HG2 -0.06 -0.13 0.06 -0.04 1.46 1.29 1it1A16 LYS 13 HG3 -0.43 0.03 0.05 -0.04 1.46 1.07 1it1A16 LYS 13 HD2 -0.09 0.01 0.09 -0.04 1.69 1.66 1it1A16 LYS 13 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 1it1A16 LYS 13 HE2 -0.11 -0.11 -0.01 -0.04 2.99 2.72 1it1A16 LYS 13 HE3 -0.18 0.13 0.09 -0.04 2.99 2.99 1it1A16 THR 14 H 0.17 -0.00 -0.72 -0.55 8.28 7.18 1it1A16 THR 14 HA 0.11 0.20 0.78 -0.75 4.39 4.73 1it1A16 THR 14 HB 0.13 -0.14 0.10 -0.04 4.32 4.37 1it1A16 THR 14 HG23 0.29 -0.00 -0.17 -0.04 1.22 1.29 1it1A16 LYS 15 H 0.08 0.09 0.10 -0.55 8.42 8.14 1it1A16 LYS 15 HA 0.05 0.13 0.46 -0.75 4.32 4.21 1it1A16 LYS 15 HB2 0.05 -0.07 0.14 -0.04 1.87 1.95 1it1A16 LYS 15 HB3 0.03 0.04 0.01 -0.04 1.79 1.82 1it1A16 LYS 15 HG2 0.03 -0.00 0.03 -0.04 1.46 1.48 1it1A16 LYS 15 HG3 0.03 0.06 0.03 -0.04 1.46 1.54 1it1A16 LYS 15 HD2 0.05 -0.00 -0.01 -0.04 1.69 1.69 1it1A16 LYS 15 HD3 0.05 -0.02 0.06 -0.04 1.68 1.73 1it1A16 LYS 15 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1it1A16 LYS 15 HE3 0.03 0.01 0.01 -0.04 2.99 2.99 1it1A16 GLN 16 H 0.07 -0.08 -0.26 -0.55 8.47 7.66 1it1A16 GLN 16 HA 0.03 0.22 0.74 -0.75 4.36 4.60 1it1A16 GLN 16 HB2 0.04 -0.13 0.11 -0.04 2.15 2.13 1it1A16 GLN 16 HB3 -0.01 0.09 0.05 -0.04 2.02 2.11 1it1A16 GLN 16 HG2 -0.05 0.11 -0.12 -0.04 2.40 2.29 1it1A16 GLN 16 HG3 -0.05 -0.10 -0.07 -0.04 2.39 2.13 1it1A16 GLN 16 HE21 -0.29 -0.01 -0.05 -0.04 6.97 6.58 1it1A16 GLN 16 HE22 -0.13 -0.05 -0.04 -0.04 7.69 7.43 1it1A16 PRO 17 HA 0.09 0.29 0.56 -0.51 4.44 4.88 1it1A16 PRO 17 HB2 0.06 -0.05 -0.22 -0.04 2.28 2.03 1it1A16 PRO 17 HB3 0.06 -0.05 -0.03 -0.04 2.02 1.97 1it1A16 PRO 17 HG2 0.06 0.01 0.04 -0.04 2.03 2.09 1it1A16 PRO 17 HG3 0.05 0.01 0.02 -0.04 2.03 2.07 1it1A16 PRO 17 HD2 0.05 0.07 0.29 -0.04 3.68 4.05 1it1A16 PRO 17 HD3 0.06 0.29 -0.26 -0.04 3.65 3.70 1it1A16 VAL 18 H 0.06 0.35 0.34 -0.55 8.24 8.44 1it1A16 VAL 18 HA 0.03 0.23 0.95 -0.75 4.13 4.59 1it1A16 VAL 18 HB -0.06 -0.16 0.19 -0.04 2.12 2.06 1it1A16 VAL 18 HG13 -0.08 -0.07 -0.03 -0.04 0.97 0.75 1it1A16 VAL 18 HG23 -0.16 0.02 -0.03 -0.04 0.95 0.74 1it1A16 VAL 19 H 0.03 0.24 0.11 -0.55 8.24 8.07 1it1A16 VAL 19 HA 0.06 0.33 0.62 -0.75 4.13 4.38 1it1A16 VAL 19 HB 0.03 0.03 0.16 -0.04 2.12 2.30 1it1A16 VAL 19 HG13 0.02 -0.04 -0.25 -0.04 0.97 0.66 1it1A16 VAL 19 HG23 0.03 0.01 -0.17 -0.04 0.95 0.78 1it1A16 PHE 20 H 0.14 1.02 0.33 -0.55 8.34 9.28 1it1A16 PHE 20 HA -0.09 0.14 0.69 -0.75 4.62 4.61 1it1A16 PHE 20 HB2 -0.17 0.04 0.03 -0.04 3.15 3.02 1it1A16 PHE 20 HB3 -0.16 -0.04 0.19 -0.04 3.06 3.02 1it1A16 PHE 20 HD2 -0.50 0.02 -0.06 -0.04 7.28 6.70 1it1A16 PHE 20 HE2 -1.61 0.04 -0.12 -0.04 7.38 5.64 1it1A16 PHE 20 HZ -0.60 0.03 -0.13 -0.04 7.32 6.58 1it1A16 ASN 21 H -0.34 0.33 0.12 -0.55 8.53 8.09 1it1A16 ASN 21 HA -0.18 -0.22 0.92 -0.75 4.76 4.53 1it1A16 ASN 21 HB2 -0.10 0.19 0.18 -0.04 2.88 3.12 1it1A16 ASN 21 HB3 -0.10 -0.14 0.18 -0.04 2.79 2.69 1it1A16 ASN 21 HD21 -0.04 0.01 0.01 -0.04 7.03 6.97 1it1A16 ASN 21 HD22 -0.02 0.09 -0.05 -0.04 7.74 7.71 1it1A16 HIS 22 H -0.21 0.32 0.09 -0.55 8.41 8.06 1it1A16 HIS 22 HA -0.22 0.08 0.25 -0.75 4.63 3.99 1it1A16 HIS 22 HB2 -0.02 0.07 0.05 -0.04 3.26 3.32 1it1A16 HIS 22 HB3 0.04 0.04 -0.08 -0.04 3.20 3.16 1it1A16 HIS 22 HD2 0.10 0.13 -0.08 -0.04 6.97 7.07 1it1A16 HIS 22 HE1 0.40 0.02 -0.08 -0.04 7.75 8.05 1it1A16 SER 23 H 0.01 0.02 -0.38 -0.55 8.46 7.56 1it1A16 SER 23 HA 0.02 0.09 0.37 -0.75 4.49 4.21 1it1A16 SER 23 HB2 -0.01 0.04 0.10 -0.04 3.95 4.04 1it1A16 SER 23 HB3 -0.03 -0.10 0.07 -0.04 3.93 3.83 1it1A16 THR 24 H -0.09 0.34 -0.24 -0.55 8.28 7.74 1it1A16 THR 24 HA -0.18 0.08 0.48 -0.75 4.39 4.02 1it1A16 THR 24 HB -0.69 0.02 -0.00 -0.04 4.32 3.61 1it1A16 THR 24 HG23 -0.15 0.01 0.05 -0.04 1.22 1.08 1it1A16 HIS 25 H 0.00 0.49 -0.53 -0.55 8.41 7.83 1it1A16 HIS 25 HA 0.07 0.17 0.85 -0.75 4.63 4.96 1it1A16 HIS 25 HB2 0.07 -0.01 0.02 -0.04 3.26 3.31 1it1A16 HIS 25 HB3 0.27 -0.05 0.02 -0.04 3.20 3.40 1it1A16 HIS 25 HD2 0.24 0.01 -0.09 -0.04 6.97 7.09 1it1A16 HIS 25 HE1 -0.22 -0.08 -0.05 -0.04 7.75 7.36 1it1A16 LYS 26 H 0.07 0.40 0.07 -0.55 8.42 8.40 1it1A16 LYS 26 HA 0.12 0.00 0.36 -0.75 4.32 4.05 1it1A16 LYS 26 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 1it1A16 LYS 26 HB3 0.06 -0.05 0.06 -0.04 1.79 1.81 1it1A16 LYS 26 HG2 0.00 0.23 0.14 -0.04 1.46 1.79 1it1A16 LYS 26 HG3 0.02 0.01 -0.25 -0.04 1.46 1.20 1it1A16 LYS 26 HD2 0.01 -0.11 0.07 -0.04 1.69 1.61 1it1A16 LYS 26 HD3 -0.01 0.04 0.07 -0.04 1.68 1.74 1it1A16 LYS 26 HE2 0.00 0.01 -0.07 -0.04 2.99 2.90 1it1A16 LYS 26 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1it1A16 ALA 27 H 0.03 0.07 -0.63 -0.55 8.40 7.32 1it1A16 ALA 27 HA 0.03 0.12 0.60 -0.75 4.34 4.34 1it1A16 ALA 27 HB3 0.00 -0.00 -0.00 -0.04 1.41 1.37 1it1A16 VAL 28 H 0.10 0.51 -0.41 -0.55 8.24 7.89 1it1A16 VAL 28 HA 0.07 0.07 0.52 -0.75 4.13 4.04 1it1A16 VAL 28 HB 0.20 0.25 0.11 -0.04 2.12 2.65 1it1A16 VAL 28 HG13 0.13 -0.01 -0.02 -0.04 0.97 1.03 1it1A16 VAL 28 HG23 0.12 -0.01 0.05 -0.04 0.95 1.06 1it1A16 LYS 29 H 0.08 0.13 0.11 -0.55 8.42 8.20 1it1A16 LYS 29 HA 0.08 0.21 0.68 -0.75 4.32 4.53 1it1A16 LYS 29 HB2 0.07 0.07 0.22 -0.04 1.87 2.18 1it1A16 LYS 29 HB3 0.06 -0.21 0.15 -0.04 1.79 1.75 1it1A16 LYS 29 HG2 0.06 0.01 0.01 -0.04 1.46 1.51 1it1A16 LYS 29 HG3 0.06 0.06 0.05 -0.04 1.46 1.59 1it1A16 LYS 29 HD2 0.05 -0.02 0.00 -0.04 1.69 1.69 1it1A16 LYS 29 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 1it1A16 LYS 29 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1it1A16 LYS 29 HE3 0.05 0.11 -0.10 -0.04 2.99 3.00 1it1A16 CYS 30 H 0.12 0.40 0.15 -0.55 8.50 8.62 1it1A16 CYS 30 HA 0.22 0.04 0.26 -0.75 4.58 4.35 1it1A16 CYS 30 HB2 0.17 -0.01 0.10 -0.04 2.97 3.19 1it1A16 CYS 30 HB3 0.40 0.04 -0.01 -0.04 2.97 3.36 1it1A16 GLY 31 H 0.09 -0.02 -0.85 -0.55 8.43 7.10 1it1A16 GLY 31 HA2 -0.07 0.25 0.25 -0.51 4.01 3.93 1it1A16 GLY 31 HA3 0.01 0.02 0.12 -0.51 4.01 3.65 1it1A16 ASP 32 H 0.03 0.83 -0.07 -0.55 8.40 8.65 1it1A16 ASP 32 HA 0.04 0.07 0.53 -0.75 4.63 4.52 1it1A16 ASP 32 HB2 0.06 -0.09 0.27 -0.04 2.71 2.91 1it1A16 ASP 32 HB3 0.06 0.04 0.05 -0.04 2.70 2.81 1it1A16 CYS 33 H -0.04 0.19 -0.32 -0.55 8.50 7.78 1it1A16 CYS 33 HA -0.13 0.20 0.67 -0.75 4.58 4.57 1it1A16 CYS 33 HB2 -0.13 -0.02 0.06 -0.04 2.97 2.84 1it1A16 CYS 33 HB3 -0.45 -0.01 -0.03 -0.04 2.97 2.44 1it1A16 HIS 34 H -0.15 0.28 -0.05 -0.55 8.41 7.95 1it1A16 HIS 34 HA -0.50 0.11 0.53 -0.75 4.63 4.02 1it1A16 HIS 34 HB2 -0.37 0.25 0.10 -0.04 3.26 3.20 1it1A16 HIS 34 HB3 -0.71 -0.05 -0.32 -0.04 3.20 2.08 1it1A16 HIS 34 HD2 0.15 -0.02 0.01 -0.04 6.97 7.07 1it1A16 HIS 34 HE1 -0.01 0.24 -0.16 -0.04 7.75 7.78 1it1A16 HIS 35 H -0.57 0.29 -1.11 -0.55 8.41 6.47 1it1A16 HIS 35 HA -0.47 0.33 0.34 -0.75 4.63 4.08 1it1A16 HIS 35 HB2 -1.73 -0.03 -0.08 -0.04 3.26 1.38 1it1A16 HIS 35 HB3 -2.38 0.08 -0.01 -0.04 3.20 0.84 1it1A16 HIS 35 HD2 -0.26 0.17 -0.03 -0.04 6.97 6.80 1it1A16 HIS 35 HE1 0.07 -0.06 -0.05 -0.04 7.75 7.65 1it1A16 PRO 36 HA -0.09 0.00 0.04 -0.51 4.44 3.89 1it1A16 PRO 36 HB2 0.04 -0.02 -0.10 -0.04 2.28 2.16 1it1A16 PRO 36 HB3 0.01 0.02 -0.01 -0.04 2.02 1.99 1it1A16 PRO 36 HG2 0.11 0.01 0.09 -0.04 2.03 2.19 1it1A16 PRO 36 HG3 0.06 0.03 0.05 -0.04 2.03 2.12 1it1A16 PRO 36 HD2 -0.15 0.12 0.15 -0.04 3.68 3.76 1it1A16 PRO 36 HD3 -0.07 0.10 0.15 -0.04 3.65 3.78 1it1A16 VAL 37 H -0.08 0.45 0.08 -0.55 8.24 8.15 1it1A16 VAL 37 HA 0.10 0.10 0.77 -0.75 4.13 4.35 1it1A16 VAL 37 HB -0.05 0.02 0.24 -0.04 2.12 2.29 1it1A16 VAL 37 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.87 1it1A16 VAL 37 HG23 0.17 0.06 -0.10 -0.04 0.95 1.03 1it1A16 ASN 38 H 0.04 0.16 0.15 -0.55 8.53 8.34 1it1A16 ASN 38 HA 0.02 0.02 0.34 -0.75 4.76 4.39 1it1A16 ASN 38 HB2 0.01 -0.05 -0.14 -0.04 2.88 2.66 1it1A16 ASN 38 HB3 0.00 0.20 -0.05 -0.04 2.79 2.90 1it1A16 ASN 38 HD21 0.01 -0.02 0.08 -0.04 7.03 7.06 1it1A16 ASN 38 HD22 0.01 0.04 0.36 -0.04 7.74 8.11 1it1A16 GLY 39 H 0.03 0.06 -0.83 -0.55 8.43 7.14 1it1A16 GLY 39 HA2 0.03 -0.03 0.19 -0.51 4.01 3.69 1it1A16 GLY 39 HA3 0.02 0.13 0.58 -0.51 4.01 4.22 1it1A16 LYS 40 H 0.01 1.00 -0.40 -0.55 8.42 8.47 1it1A16 LYS 40 HA 0.02 0.10 0.82 -0.75 4.32 4.51 1it1A16 LYS 40 HB2 0.04 -0.00 -0.06 -0.04 1.87 1.80 1it1A16 LYS 40 HB3 0.02 0.02 -0.21 -0.04 1.79 1.59 1it1A16 LYS 40 HG2 -0.01 0.31 0.09 -0.04 1.46 1.81 1it1A16 LYS 40 HG3 -0.00 -0.08 -0.15 -0.04 1.46 1.19 1it1A16 LYS 40 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 1it1A16 LYS 40 HD3 0.01 0.20 -0.09 -0.04 1.68 1.76 1it1A16 LYS 40 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1it1A16 LYS 40 HE3 -0.00 -0.06 -0.05 -0.04 2.99 2.84 1it1A16 GLU 41 H -0.03 0.13 0.09 -0.55 8.60 8.25 1it1A16 GLU 41 HA -0.29 0.28 0.53 -0.75 4.29 4.06 1it1A16 GLU 41 HB2 -0.38 -0.14 0.13 -0.04 2.09 1.66 1it1A16 GLU 41 HB3 -0.97 0.18 -0.05 -0.04 1.99 1.11 1it1A16 GLU 41 HG2 -0.22 0.10 -0.40 -0.04 2.34 1.78 1it1A16 GLU 41 HG3 -0.09 -0.18 -0.08 -0.04 2.34 1.94 1it1A16 ASP 42 H -0.28 0.21 0.28 -0.55 8.40 8.07 1it1A16 ASP 42 HA -0.14 0.01 0.40 -0.75 4.63 4.15 1it1A16 ASP 42 HB2 -0.15 0.03 0.24 -0.04 2.71 2.79 1it1A16 ASP 42 HB3 -0.08 -0.07 0.06 -0.04 2.70 2.57 1it1A16 TYR 43 H -0.08 0.24 0.21 -0.55 8.29 8.12 1it1A16 TYR 43 HA -1.34 0.11 0.48 -0.75 4.56 3.06 1it1A16 TYR 43 HB2 -0.20 -0.03 0.18 -0.04 3.06 2.97 1it1A16 TYR 43 HB3 -0.34 -0.06 0.16 -0.04 2.98 2.70 1it1A16 TYR 43 HD2 -0.17 -0.06 0.06 -0.04 7.15 6.94 1it1A16 TYR 43 HE2 -0.02 -0.10 -0.03 -0.04 6.85 6.65 1it1A16 GLN 44 H -0.08 0.54 -0.46 -0.55 8.47 7.93 1it1A16 GLN 44 HA 0.01 0.18 0.80 -0.75 4.36 4.60 1it1A16 GLN 44 HB2 0.01 -0.09 0.03 -0.04 2.15 2.06 1it1A16 GLN 44 HB3 -0.01 0.04 -0.18 -0.04 2.02 1.83 1it1A16 GLN 44 HG2 -0.04 -0.07 -0.29 -0.04 2.40 1.96 1it1A16 GLN 44 HG3 0.02 0.12 -0.23 -0.04 2.39 2.25 1it1A16 GLN 44 HE21 -0.01 0.03 -0.10 -0.04 6.97 6.84 1it1A16 GLN 44 HE22 -0.01 -0.01 -0.06 -0.04 7.69 7.57 1it1A16 LYS 45 H 0.05 0.10 0.06 -0.55 8.42 8.08 1it1A16 LYS 45 HA 0.08 0.02 0.31 -0.75 4.32 3.98 1it1A16 LYS 45 HB2 0.00 -0.04 -0.17 -0.04 1.87 1.62 1it1A16 LYS 45 HB3 0.04 0.07 0.06 -0.04 1.79 1.92 1it1A16 LYS 45 HG2 0.02 -0.10 0.05 -0.04 1.46 1.39 1it1A16 LYS 45 HG3 -0.01 -0.01 -0.15 -0.04 1.46 1.25 1it1A16 LYS 45 HD2 0.03 0.04 0.05 -0.04 1.69 1.78 1it1A16 LYS 45 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1it1A16 LYS 45 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1it1A16 LYS 45 HE3 -0.01 0.02 -0.08 -0.04 2.99 2.89 1it1A16 CYS 46 H 0.01 0.11 0.15 -0.55 8.50 8.23 1it1A16 CYS 46 HA 0.08 0.15 0.39 -0.75 4.58 4.45 1it1A16 CYS 46 HB2 0.13 -0.08 0.11 -0.04 2.97 3.08 1it1A16 CYS 46 HB3 0.08 0.04 0.04 -0.04 2.97 3.09 1it1A16 ALA 47 H -0.03 0.02 -0.40 -0.55 8.40 7.45 1it1A16 ALA 47 HA -0.11 -0.03 0.45 -0.75 4.34 3.89 1it1A16 ALA 47 HB3 -0.97 0.04 0.08 -0.04 1.41 0.52 1it1A16 THR 48 H -0.03 0.38 -0.51 -0.55 8.28 7.56 1it1A16 THR 48 HA -0.03 0.04 0.22 -0.75 4.39 3.86 1it1A16 THR 48 HB -0.04 -0.19 -0.10 -0.04 4.32 3.95 1it1A16 THR 48 HG23 -0.01 0.01 0.04 -0.04 1.22 1.21 1it1A16 ALA 49 H -0.03 0.13 0.11 -0.55 8.40 8.07 1it1A16 ALA 49 HA -0.03 0.16 0.45 -0.75 4.34 4.16 1it1A16 ALA 49 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1it1A16 GLY 50 H -0.04 -0.02 -0.40 -0.55 8.43 7.43 1it1A16 GLY 50 HA2 -0.03 0.23 0.72 -0.51 4.01 4.42 1it1A16 GLY 50 HA3 -0.03 -0.00 0.28 -0.51 4.01 3.75 1it1A16 CYS 51 H -0.06 0.26 -0.52 -0.55 8.50 7.63 1it1A16 CYS 51 HA -0.13 0.25 0.86 -0.75 4.58 4.80 1it1A16 CYS 51 HB2 -0.06 -0.19 -0.14 -0.04 2.97 2.53 1it1A16 CYS 51 HB3 -0.08 -0.05 0.22 -0.04 2.97 3.03 1it1A16 HIS 52 H -0.08 0.50 0.25 -0.55 8.41 8.54 1it1A16 HIS 52 HA 0.08 0.22 0.25 -0.75 4.63 4.42 1it1A16 HIS 52 HB2 0.06 0.16 -0.17 -0.04 3.26 3.27 1it1A16 HIS 52 HB3 0.35 -0.12 -0.06 -0.04 3.20 3.33 1it1A16 HIS 52 HD2 0.07 0.07 0.11 -0.04 6.97 7.17 1it1A16 HIS 52 HE1 0.16 -0.09 -0.17 -0.04 7.75 7.60 1it1A16 ASP 53 H -0.02 0.72 -0.37 -0.55 8.40 8.19 1it1A16 ASP 53 HA -0.21 0.16 0.75 -0.75 4.63 4.58 1it1A16 ASP 53 HB2 -0.07 -0.03 0.13 -0.04 2.71 2.71 1it1A16 ASP 53 HB3 -0.10 0.37 -0.19 -0.04 2.70 2.73 1it1A16 ASN 54 H 0.10 0.20 -0.08 -0.55 8.53 8.21 1it1A16 ASN 54 HA 0.05 0.18 0.62 -0.75 4.76 4.86 1it1A16 ASN 54 HB2 0.11 0.35 0.17 -0.04 2.88 3.47 1it1A16 ASN 54 HB3 0.12 -0.27 0.26 -0.04 2.79 2.85 1it1A16 ASN 54 HD21 0.02 0.04 -0.01 -0.04 7.03 7.04 1it1A16 ASN 54 HD22 0.03 0.11 -0.05 -0.04 7.74 7.78 1it1A16 MET 55 H 0.05 0.36 0.23 -0.55 8.47 8.57 1it1A16 MET 55 HA 0.15 0.08 0.45 -0.75 4.52 4.44 1it1A16 MET 55 HB2 0.05 0.02 0.18 -0.04 2.15 2.36 1it1A16 MET 55 HB3 0.06 0.01 0.20 -0.04 2.03 2.26 1it1A16 MET 55 HG2 0.07 0.06 0.11 -0.04 2.63 2.82 1it1A16 MET 55 HG3 0.10 -0.07 -0.06 -0.04 2.56 2.49 1it1A16 MET 55 HE3 -0.01 0.01 0.02 -0.04 2.10 2.08 1it1A16 ASP 56 H 0.08 0.01 -0.86 -0.55 8.40 7.09 1it1A16 ASP 56 HA 0.02 0.23 0.50 -0.75 4.63 4.63 1it1A16 ASP 56 HB2 0.04 -0.01 0.07 -0.04 2.71 2.77 1it1A16 ASP 56 HB3 0.02 -0.33 0.02 -0.04 2.70 2.37 1it1A16 LYS 57 H 0.13 0.18 -0.18 -0.55 8.42 8.00 1it1A16 LYS 57 HA 0.21 -0.07 0.29 -0.75 4.32 4.00 1it1A16 LYS 57 HB2 -0.12 0.32 -0.12 -0.04 1.87 1.91 1it1A16 LYS 57 HB3 -0.42 -0.00 0.13 -0.04 1.79 1.46 1it1A16 LYS 57 HG2 0.36 -0.04 -0.05 -0.04 1.46 1.68 1it1A16 LYS 57 HG3 0.13 -0.00 -0.55 -0.04 1.46 1.00 1it1A16 LYS 57 HD2 0.12 -0.02 -0.04 -0.04 1.69 1.71 1it1A16 LYS 57 HD3 0.11 -0.01 -0.04 -0.04 1.68 1.70 1it1A16 LYS 57 HE2 0.01 0.07 -0.23 -0.04 2.99 2.80 1it1A16 LYS 57 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1it1A16 LYS 58 H -0.01 -0.29 -0.68 -0.55 8.42 6.88 1it1A16 LYS 58 HA -0.14 0.25 0.75 -0.75 4.32 4.42 1it1A16 LYS 58 HB2 -0.06 0.01 0.02 -0.04 1.87 1.79 1it1A16 LYS 58 HB3 -0.10 0.20 -0.21 -0.04 1.79 1.64 1it1A16 LYS 58 HG2 -0.03 0.10 -0.05 -0.04 1.46 1.44 1it1A16 LYS 58 HG3 -0.01 -0.29 -0.07 -0.04 1.46 1.05 1it1A16 LYS 58 HD2 -0.01 -0.12 -0.35 -0.04 1.69 1.16 1it1A16 LYS 58 HD3 -0.03 0.05 -0.12 -0.04 1.68 1.54 1it1A16 LYS 58 HE2 -0.02 0.06 -0.04 -0.04 2.99 2.96 1it1A16 LYS 58 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1it1A16 ASP 59 H 0.04 -0.18 0.02 -0.55 8.40 7.72 1it1A16 ASP 59 HA 0.00 0.08 0.39 -0.75 4.63 4.35 1it1A16 ASP 59 HB2 0.04 0.09 0.13 -0.04 2.71 2.93 1it1A16 ASP 59 HB3 0.10 -0.12 0.22 -0.04 2.70 2.86 1it1A16 LYS 60 H -0.04 0.17 0.26 -0.55 8.42 8.25 1it1A16 LYS 60 HA -0.10 0.11 0.61 -0.75 4.32 4.19 1it1A16 LYS 60 HB2 -0.04 0.01 0.19 -0.04 1.87 1.99 1it1A16 LYS 60 HB3 -0.10 0.00 0.14 -0.04 1.79 1.79 1it1A16 LYS 60 HG2 0.07 0.04 -0.01 -0.04 1.46 1.52 1it1A16 LYS 60 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 1it1A16 LYS 60 HD2 -0.04 -0.00 0.15 -0.04 1.69 1.76 1it1A16 LYS 60 HD3 0.29 -0.02 0.02 -0.04 1.68 1.92 1it1A16 LYS 60 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 1it1A16 LYS 60 HE3 0.05 0.01 0.03 -0.04 2.99 3.04 1it1A16 SER 61 H -0.11 -0.12 -0.51 -0.55 8.46 7.18 1it1A16 SER 61 HA -0.18 0.26 0.64 -0.75 4.49 4.46 1it1A16 SER 61 HB2 -0.05 -0.05 0.06 -0.04 3.95 3.87 1it1A16 SER 61 HB3 -0.02 -0.07 0.07 -0.04 3.93 3.86 1it1A16 ALA 62 H -0.02 0.19 0.09 -0.55 8.40 8.12 1it1A16 ALA 62 HA 0.24 0.18 0.57 -0.75 4.34 4.57 1it1A16 ALA 62 HB3 0.06 0.02 0.14 -0.04 1.41 1.59 1it1A16 LYS 63 H 0.09 -0.10 -0.71 -0.55 8.42 7.15 1it1A16 LYS 63 HA -0.06 0.29 0.66 -0.75 4.32 4.46 1it1A16 LYS 63 HB2 0.01 -0.08 -0.18 -0.04 1.87 1.58 1it1A16 LYS 63 HB3 0.03 -0.08 -0.11 -0.04 1.79 1.60 1it1A16 LYS 63 HG2 -0.07 0.12 0.01 -0.04 1.46 1.49 1it1A16 LYS 63 HG3 -0.02 -0.01 -0.05 -0.04 1.46 1.34 1it1A16 LYS 63 HD2 0.02 -0.17 -0.04 -0.04 1.69 1.45 1it1A16 LYS 63 HD3 -0.02 0.28 0.06 -0.04 1.68 1.96 1it1A16 LYS 63 HE2 -0.01 0.05 -0.07 -0.04 2.99 2.92 1it1A16 LYS 63 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1it1A16 GLY 64 H 0.19 0.06 -0.11 -0.55 8.43 8.03 1it1A16 GLY 64 HA2 0.19 0.01 0.73 -0.51 4.01 4.43 1it1A16 GLY 64 HA3 0.20 0.08 0.35 -0.51 4.01 4.12 1it1A16 TYR 65 H 0.32 0.14 0.10 -0.55 8.29 8.31 1it1A16 TYR 65 HA 0.06 0.11 0.28 -0.75 4.56 4.26 1it1A16 TYR 65 HB2 0.11 0.03 -0.01 -0.04 3.06 3.14 1it1A16 TYR 65 HB3 0.12 -0.11 0.05 -0.04 2.98 3.00 1it1A16 TYR 65 HD2 0.03 -0.04 -0.05 -0.04 7.15 7.05 1it1A16 TYR 65 HE2 -0.04 -0.09 -0.08 -0.04 6.85 6.61 1it1A16 TYR 66 H 0.39 0.05 -0.10 -0.55 8.29 8.08 1it1A16 TYR 66 HA 0.29 0.10 0.28 -0.75 4.56 4.48 1it1A16 TYR 66 HB2 0.14 -0.13 0.09 -0.04 3.06 3.11 1it1A16 TYR 66 HB3 0.15 -0.02 -0.14 -0.04 2.98 2.93 1it1A16 TYR 66 HD2 0.08 -0.06 -0.10 -0.04 7.15 7.03 1it1A16 TYR 66 HE2 -0.26 0.00 -0.01 -0.04 6.85 6.55 1it1A16 HIS 67 H 0.40 0.04 -0.31 -0.55 8.41 8.00 1it1A16 HIS 67 HA 0.17 0.01 0.26 -0.75 4.63 4.32 1it1A16 HIS 67 HB2 0.10 0.20 0.18 -0.04 3.26 3.70 1it1A16 HIS 67 HB3 0.12 0.04 0.15 -0.04 3.20 3.47 1it1A16 HIS 67 HD2 0.07 -0.05 0.02 -0.04 6.97 6.97 1it1A16 HIS 67 HE1 0.01 -0.00 -0.12 -0.04 7.75 7.59 1it1A16 ALA 68 H 0.14 0.30 -0.04 -0.55 8.40 8.26 1it1A16 ALA 68 HA -0.38 -0.02 0.31 -0.75 4.34 3.50 1it1A16 ALA 68 HB3 -0.33 0.02 0.04 -0.04 1.41 1.10 1it1A16 MET 69 H -0.28 0.40 -0.78 -0.55 8.47 7.26 1it1A16 MET 69 HA -0.46 -0.14 0.83 -0.75 4.52 3.99 1it1A16 MET 69 HB2 -0.86 0.15 0.19 -0.04 2.15 1.59 1it1A16 MET 69 HB3 -0.89 -0.07 0.07 -0.04 2.03 1.09 1it1A16 MET 69 HG2 -0.46 -0.11 -0.17 -0.04 2.63 1.85 1it1A16 MET 69 HG3 -0.74 0.09 -0.08 -0.04 2.56 1.79 1it1A16 MET 69 HE3 -0.26 -0.02 -0.03 -0.04 2.10 1.75 1it1A16 HIS 70 H -0.24 0.80 0.34 -0.55 8.41 8.75 1it1A16 HIS 70 HA -0.13 0.09 0.86 -0.75 4.63 4.70 1it1A16 HIS 70 HB2 0.07 -0.01 -0.03 -0.04 3.26 3.26 1it1A16 HIS 70 HB3 0.01 -0.03 0.07 -0.04 3.20 3.20 1it1A16 HIS 70 HD2 -0.15 0.05 -0.04 -0.04 6.97 6.78 1it1A16 HIS 70 HE1 -1.06 -0.09 -0.02 -0.04 7.75 6.54 1it1A16 ASP 71 H -0.18 0.88 0.15 -0.55 8.40 8.71 1it1A16 ASP 71 HA -0.02 0.04 0.49 -0.75 4.63 4.38 1it1A16 ASP 71 HB2 -0.69 0.14 -0.22 -0.04 2.71 1.90 1it1A16 ASP 71 HB3 -0.22 -0.05 -0.21 -0.04 2.70 2.19 1it1A16 LYS 72 H -0.03 0.05 0.08 -0.55 8.42 7.97 1it1A16 LYS 72 HA -0.05 0.09 0.86 -0.75 4.32 4.46 1it1A16 LYS 72 HB2 -0.01 0.08 0.00 -0.04 1.87 1.90 1it1A16 LYS 72 HB3 -0.01 -0.04 0.14 -0.04 1.79 1.84 1it1A16 LYS 72 HG2 -0.01 -0.02 -0.16 -0.04 1.46 1.23 1it1A16 LYS 72 HG3 -0.01 0.03 -0.14 -0.04 1.46 1.30 1it1A16 LYS 72 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 1it1A16 LYS 72 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1it1A16 LYS 72 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.87 1it1A16 LYS 72 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1it1A16 GLY 73 H -0.01 0.03 0.08 -0.55 8.43 7.98 1it1A16 GLY 73 HA2 -0.02 0.15 0.40 -0.51 4.01 4.03 1it1A16 GLY 73 HA3 -0.00 -0.01 0.37 -0.51 4.01 3.86 1it1A16 THR 74 H -0.04 0.93 -0.04 -0.55 8.28 8.58 1it1A16 THR 74 HA 0.04 0.08 0.66 -0.75 4.39 4.42 1it1A16 THR 74 HB -0.03 -0.11 0.01 -0.04 4.32 4.15 1it1A16 THR 74 HG23 -0.28 -0.03 -0.38 -0.04 1.22 0.48 1it1A16 LYS 75 H -0.08 0.08 0.10 -0.55 8.42 7.96 1it1A16 LYS 75 HA -0.41 0.01 0.32 -0.75 4.32 3.48 1it1A16 LYS 75 HB2 -0.25 -0.06 0.15 -0.04 1.87 1.67 1it1A16 LYS 75 HB3 -0.69 0.04 0.01 -0.04 1.79 1.11 1it1A16 LYS 75 HG2 -0.37 -0.02 0.01 -0.04 1.46 1.03 1it1A16 LYS 75 HG3 -1.50 0.05 -0.02 -0.04 1.46 -0.05 1it1A16 LYS 75 HD2 -0.28 -0.02 0.07 -0.04 1.69 1.42 1it1A16 LYS 75 HD3 -0.19 -0.03 0.03 -0.04 1.68 1.44 1it1A16 LYS 75 HE2 -0.42 0.05 0.09 -0.04 2.99 2.67 1it1A16 LYS 75 HE3 -0.18 -0.02 0.02 -0.04 2.99 2.77 1it1A16 PHE 76 H -0.12 -0.05 -0.54 -0.55 8.34 7.09 1it1A16 PHE 76 HA -0.02 0.15 0.83 -0.75 4.62 4.83 1it1A16 PHE 76 HB2 0.00 -0.03 -0.07 -0.04 3.15 3.02 1it1A16 PHE 76 HB3 0.04 0.16 0.19 -0.04 3.06 3.41 1it1A16 PHE 76 HD2 -0.26 -0.03 -0.02 -0.04 7.28 6.93 1it1A16 PHE 76 HE2 -0.44 -0.04 -0.06 -0.04 7.38 6.80 1it1A16 PHE 76 HZ -0.07 0.00 -0.09 -0.04 7.32 7.13 1it1A16 LYS 77 H 0.18 0.12 0.16 -0.55 8.42 8.32 1it1A16 LYS 77 HA 0.02 0.05 0.53 -0.75 4.32 4.16 1it1A16 LYS 77 HB2 0.04 0.00 0.06 -0.04 1.87 1.93 1it1A16 LYS 77 HB3 0.06 -0.01 0.12 -0.04 1.79 1.92 1it1A16 LYS 77 HG2 0.10 0.01 0.22 -0.04 1.46 1.75 1it1A16 LYS 77 HG3 0.05 0.03 0.11 -0.04 1.46 1.61 1it1A16 LYS 77 HD2 0.07 -0.11 0.06 -0.04 1.69 1.68 1it1A16 LYS 77 HD3 0.07 0.03 0.05 -0.04 1.68 1.78 1it1A16 LYS 77 HE2 0.06 0.03 0.05 -0.04 2.99 3.09 1it1A16 LYS 77 HE3 0.08 0.00 0.09 -0.04 2.99 3.12 1it1A16 SER 78 H -0.04 0.16 0.28 -0.55 8.46 8.31 1it1A16 SER 78 HA -0.12 0.12 0.52 -0.75 4.49 4.26 1it1A16 SER 78 HB2 -0.22 -0.10 0.18 -0.04 3.95 3.77 1it1A16 SER 78 HB3 -0.18 0.00 0.26 -0.04 3.93 3.97 1it1A16 CYS 79 H -0.29 0.34 0.32 -0.55 8.50 8.32 1it1A16 CYS 79 HA -0.38 0.07 0.45 -0.75 4.58 3.97 1it1A16 CYS 79 HB2 -0.46 0.09 0.41 -0.04 2.97 2.97 1it1A16 CYS 79 HB3 -0.51 0.03 0.14 -0.04 2.97 2.58 1it1A16 VAL 80 H -0.35 0.77 0.29 -0.55 8.24 8.40 1it1A16 VAL 80 HA -0.08 0.05 0.38 -0.75 4.13 3.73 1it1A16 VAL 80 HB -0.14 0.10 0.26 -0.04 2.12 2.29 1it1A16 VAL 80 HG13 0.02 -0.02 0.02 -0.04 0.97 0.94 1it1A16 VAL 80 HG23 -0.15 -0.04 0.11 -0.04 0.95 0.83 1it1A16 GLY 81 H -0.15 0.11 -0.73 -0.55 8.43 7.12 1it1A16 GLY 81 HA2 -0.02 0.01 0.39 -0.51 4.01 3.87 1it1A16 GLY 81 HA3 -0.06 0.10 0.35 -0.51 4.01 3.89 1it1A16 CYS 82 H -0.05 0.79 -0.23 -0.55 8.50 8.46 1it1A16 CYS 82 HA 0.05 -0.00 0.50 -0.75 4.58 4.37 1it1A16 CYS 82 HB2 0.02 0.14 -0.07 -0.04 2.97 3.03 1it1A16 CYS 82 HB3 0.10 0.04 0.05 -0.04 2.97 3.13 1it1A16 HIS 83 H 0.11 0.45 -0.41 -0.55 8.41 8.02 1it1A16 HIS 83 HA 0.00 0.06 0.43 -0.75 4.63 4.36 1it1A16 HIS 83 HB2 -0.03 0.05 0.14 -0.04 3.26 3.39 1it1A16 HIS 83 HB3 -0.01 -0.21 -0.43 -0.04 3.20 2.50 1it1A16 HIS 83 HD2 0.04 -0.07 -0.19 -0.04 6.97 6.70 1it1A16 HIS 83 HE1 0.02 -0.04 0.00 -0.04 7.75 7.69 1it1A16 LEU 84 H 0.09 0.72 -0.04 -0.55 8.37 8.60 1it1A16 LEU 84 HA 0.03 -0.08 0.31 -0.75 4.35 3.86 1it1A16 LEU 84 HB2 0.03 0.42 0.22 -0.04 1.64 2.27 1it1A16 LEU 84 HB3 0.02 0.00 -0.04 -0.04 1.64 1.58 1it1A16 LEU 84 HG 0.03 -0.06 0.07 -0.04 1.64 1.64 1it1A16 LEU 84 HD13 0.02 0.02 0.00 -0.04 0.93 0.93 1it1A16 LEU 84 HD23 0.02 -0.03 0.01 -0.04 0.89 0.85 1it1A16 GLU 85 H 0.04 0.22 -0.88 -0.55 8.60 7.44 1it1A16 GLU 85 HA 0.02 0.02 0.58 -0.75 4.29 4.16 1it1A16 GLU 85 HB2 0.03 0.30 0.15 -0.04 2.09 2.53 1it1A16 GLU 85 HB3 0.03 0.03 0.00 -0.04 1.99 2.01 1it1A16 GLU 85 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 1it1A16 GLU 85 HG3 0.02 0.02 0.00 -0.04 2.34 2.34 1it1A16 THR 86 H 0.04 0.70 0.00 -0.55 8.28 8.47 1it1A16 THR 86 HA 0.00 -0.02 0.37 -0.75 4.39 4.00 1it1A16 THR 86 HB 0.02 0.12 0.30 -0.04 4.32 4.72 1it1A16 THR 86 HG23 -0.06 -0.03 -0.04 -0.04 1.22 1.04 1it1A16 ALA 87 H 0.00 0.25 -0.98 -0.55 8.40 7.13 1it1A16 ALA 87 HA -0.04 0.03 0.46 -0.75 4.34 4.04 1it1A16 ALA 87 HB3 -0.01 -0.02 -0.26 -0.04 1.41 1.07 1it1A16 GLY 88 H 0.00 0.32 -0.17 -0.55 8.43 8.04 1it1A16 GLY 88 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 1it1A16 GLY 88 HA3 -0.00 0.08 0.34 -0.51 4.01 3.92 1it1A16 ALA 89 H 0.00 0.16 0.02 -0.55 8.40 8.04 1it1A16 ALA 89 HA 0.00 -0.04 0.27 -0.75 4.34 3.82 1it1A16 ALA 89 HB3 0.00 0.00 -0.04 -0.04 1.41 1.34 1it1A16 ASP 90 H -0.00 0.05 -0.46 -0.55 8.40 7.44 1it1A16 ASP 90 HA -0.01 0.23 0.92 -0.75 4.63 5.02 1it1A16 ASP 90 HB2 -0.01 0.42 -0.08 -0.04 2.71 3.00 1it1A16 ASP 90 HB3 -0.01 -0.06 0.12 -0.04 2.70 2.71 1it1A16 ALA 91 H -0.00 0.33 -0.03 -0.55 8.40 8.15 1it1A16 ALA 91 HA 0.00 0.04 0.28 -0.75 4.34 3.91 1it1A16 ALA 91 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 1it1A16 ALA 92 H -0.01 0.02 -0.75 -0.55 8.40 7.11 1it1A16 ALA 92 HA -0.01 0.12 0.49 -0.75 4.34 4.19 1it1A16 ALA 92 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 1it1A16 LYS 93 H -0.02 0.18 0.09 -0.55 8.42 8.12 1it1A16 LYS 93 HA -0.05 0.08 0.52 -0.75 4.32 4.12 1it1A16 LYS 93 HB2 -0.02 0.05 0.25 -0.04 1.87 2.11 1it1A16 LYS 93 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.74 1it1A16 LYS 93 HG2 -0.06 -0.00 0.06 -0.04 1.46 1.42 1it1A16 LYS 93 HG3 -0.04 -0.09 0.03 -0.04 1.46 1.33 1it1A16 LYS 93 HD2 -0.02 0.15 0.15 -0.04 1.69 1.92 1it1A16 LYS 93 HD3 -0.04 0.19 0.14 -0.04 1.68 1.93 1it1A16 LYS 93 HE2 -0.04 -0.00 0.03 -0.04 2.99 2.94 1it1A16 LYS 93 HE3 -0.03 -0.09 0.03 -0.04 2.99 2.85 1it1A16 LYS 94 H -0.01 0.87 -0.22 -0.55 8.42 8.51 1it1A16 LYS 94 HA 0.00 0.02 0.38 -0.75 4.32 3.97 1it1A16 LYS 94 HB2 0.00 0.00 -0.27 -0.04 1.87 1.56 1it1A16 LYS 94 HB3 0.01 0.06 -0.14 -0.04 1.79 1.68 1it1A16 LYS 94 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 1it1A16 LYS 94 HG3 0.00 -0.16 -0.18 -0.04 1.46 1.08 1it1A16 LYS 94 HD2 0.01 0.03 -0.09 -0.04 1.69 1.61 1it1A16 LYS 94 HD3 0.02 0.04 -0.03 -0.04 1.68 1.67 1it1A16 LYS 94 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 1it1A16 LYS 94 HE3 0.01 -0.08 -0.04 -0.04 2.99 2.83 1it1A16 LYS 95 H -0.00 0.38 -0.44 -0.55 8.42 7.80 1it1A16 LYS 95 HA 0.02 0.02 0.50 -0.75 4.32 4.10 1it1A16 LYS 95 HB2 0.01 -0.02 0.04 -0.04 1.87 1.85 1it1A16 LYS 95 HB3 0.01 0.17 0.16 -0.04 1.79 2.09 1it1A16 LYS 95 HG2 -0.00 -0.08 0.14 -0.04 1.46 1.48 1it1A16 LYS 95 HG3 -0.00 0.11 0.02 -0.04 1.46 1.55 1it1A16 LYS 95 HD2 0.01 0.01 -0.41 -0.04 1.69 1.26 1it1A16 LYS 95 HD3 0.01 -0.06 -0.08 -0.04 1.68 1.51 1it1A16 LYS 95 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1it1A16 LYS 95 HE3 -0.00 0.02 -0.14 -0.04 2.99 2.83 1it1A16 GLU 96 H -0.01 0.15 -0.40 -0.55 8.60 7.79 1it1A16 GLU 96 HA 0.00 0.08 0.68 -0.75 4.29 4.29 1it1A16 GLU 96 HB2 -0.04 -0.02 0.01 -0.04 2.09 2.00 1it1A16 GLU 96 HB3 -0.02 0.12 0.08 -0.04 1.99 2.12 1it1A16 GLU 96 HG2 -0.05 -0.10 0.36 -0.04 2.34 2.51 1it1A16 GLU 96 HG3 -0.11 0.08 -0.01 -0.04 2.34 2.27 1it1A16 LEU 97 H -0.06 0.59 0.03 -0.55 8.37 8.39 1it1A16 LEU 97 HA -0.39 0.05 0.51 -0.75 4.35 3.76 1it1A16 LEU 97 HB2 -0.06 -0.01 0.10 -0.04 1.64 1.63 1it1A16 LEU 97 HB3 -0.29 -0.13 0.01 -0.04 1.64 1.19 1it1A16 LEU 97 HG -0.14 0.07 0.18 -0.04 1.64 1.72 1it1A16 LEU 97 HD13 -0.15 -0.01 -0.14 -0.04 0.93 0.59 1it1A16 LEU 97 HD23 -0.47 -0.02 -0.14 -0.04 0.89 0.22 1it1A16 THR 98 H 0.04 0.14 0.01 -0.55 8.28 7.92 1it1A16 THR 98 HA 0.10 0.09 0.60 -0.75 4.39 4.43 1it1A16 THR 98 HB 0.05 -0.02 0.05 -0.04 4.32 4.35 1it1A16 THR 98 HG23 0.07 0.00 -0.02 -0.04 1.22 1.24 1it1A16 GLY 99 H 0.04 0.10 -0.39 -0.55 8.43 7.64 1it1A16 GLY 99 HA2 0.05 -0.12 0.32 -0.51 4.01 3.75 1it1A16 GLY 99 HA3 0.04 0.27 0.23 -0.51 4.01 4.04 1it1A16 CYS 100 H 0.07 0.02 0.16 -0.55 8.50 8.20 1it1A16 CYS 100 HA 0.27 0.14 0.53 -0.75 4.58 4.76 1it1A16 CYS 100 HB2 0.05 -0.07 0.14 -0.04 2.97 3.04 1it1A16 CYS 100 HB3 0.11 0.01 0.08 -0.04 2.97 3.14 1it1A16 LYS 101 H 0.05 0.05 0.09 -0.55 8.42 8.05 1it1A16 LYS 101 HA 0.05 0.24 0.81 -0.75 4.32 4.66 1it1A16 LYS 101 HB2 0.01 -0.04 0.18 -0.04 1.87 1.99 1it1A16 LYS 101 HB3 0.00 0.04 0.05 -0.04 1.79 1.84 1it1A16 LYS 101 HG2 -0.06 0.07 -0.04 -0.04 1.46 1.40 1it1A16 LYS 101 HG3 -0.02 -0.13 -0.10 -0.04 1.46 1.16 1it1A16 LYS 101 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1it1A16 LYS 101 HD3 -0.01 0.00 0.03 -0.04 1.68 1.67 1it1A16 LYS 101 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.94 1it1A16 LYS 101 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.89 1it1A16 GLY 102 H 0.06 0.41 0.16 -0.55 8.43 8.52 1it1A16 GLY 102 HA2 0.03 -0.02 0.34 -0.51 4.01 3.85 1it1A16 GLY 102 HA3 0.03 0.11 0.77 -0.51 4.01 4.41 1it1A16 SER 103 H 0.07 0.04 -0.55 -0.55 8.46 7.47 1it1A16 SER 103 HA 0.02 0.14 0.60 -0.75 4.49 4.50 1it1A16 SER 103 HB2 0.04 -0.01 -0.03 -0.04 3.95 3.92 1it1A16 SER 103 HB3 0.06 -0.14 -0.15 -0.04 3.93 3.65 1it1A16 LYS 104 H 0.03 0.82 0.34 -0.55 8.42 9.06 1it1A16 LYS 104 HA 0.02 0.13 0.68 -0.75 4.32 4.39 1it1A16 LYS 104 HB2 0.02 0.11 0.07 -0.04 1.87 2.03 1it1A16 LYS 104 HB3 0.01 -0.07 0.05 -0.04 1.79 1.75 1it1A16 LYS 104 HG2 -0.01 -0.06 -0.15 -0.04 1.46 1.20 1it1A16 LYS 104 HG3 -0.05 -0.06 -0.11 -0.04 1.46 1.20 1it1A16 LYS 104 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.56 1it1A16 LYS 104 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.62 1it1A16 LYS 104 HE2 -0.02 0.04 -0.06 -0.04 2.99 2.91 1it1A16 LYS 104 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1it1A16 CYS 105 H 0.03 0.23 0.10 -0.55 8.50 8.32 1it1A16 CYS 105 HA -0.04 0.03 0.50 -0.75 4.58 4.32 1it1A16 CYS 105 HB2 0.04 0.13 0.15 -0.04 2.97 3.25 1it1A16 CYS 105 HB3 -0.26 0.10 -0.02 -0.04 2.97 2.75 1it1A16 HIS 106 H 0.04 0.06 -0.47 -0.55 8.41 7.50 1it1A16 HIS 106 HA 0.01 0.23 0.81 -0.75 4.63 4.93 1it1A16 HIS 106 HB2 0.01 0.32 0.26 -0.04 3.26 3.82 1it1A16 HIS 106 HB3 0.01 -0.16 0.22 -0.04 3.20 3.23 1it1A16 HIS 106 HD2 0.01 -0.08 0.04 -0.04 6.97 6.89 1it1A16 HIS 106 HE1 -0.03 0.06 -0.05 -0.04 7.75 7.69 1it1A16 SER 107 H 0.07 0.15 -0.26 -0.55 8.46 7.88 1it1A16 SER 107 HA 0.05 0.20 0.53 -0.75 4.49 4.52 1it1A16 SER 107 HB2 0.03 0.11 -0.06 -0.04 3.95 4.00 1it1A16 SER 107 HB3 0.04 -0.01 0.03 -0.04 3.93 3.95