============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 32 0.900 -0.523 8.300 -10.827 -99.200 -91.000 PHE 58 1.000 -0.157 -6.664 -10.185 -99.200 -91.000 TYR 70 0.840 0.599 -12.423 -11.435 -99.200 -91.000 HIS 84 0.900 -6.864 -19.521 -11.161 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l1iA5 GLN 1 HA 0.00 -0.01 0.18 -0.75 4.36 3.78 1l1iA5 GLN 1 HB2 -0.00 -0.02 0.05 -0.04 2.15 2.14 1l1iA5 GLN 1 HB3 -0.00 -0.03 -0.09 -0.04 2.02 1.86 1l1iA5 GLN 1 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 1l1iA5 GLN 1 HG3 -0.00 -0.02 0.01 -0.04 2.39 2.34 1l1iA5 GLN 1 HE21 -0.00 -0.06 -0.02 -0.04 6.97 6.85 1l1iA5 GLN 1 HE22 -0.00 0.17 0.04 -0.04 7.69 7.86 1l1iA5 CYS 2 H 0.00 0.28 0.04 -0.55 8.50 8.27 1l1iA5 CYS 2 HA 0.00 0.12 0.76 -0.75 4.58 4.70 1l1iA5 CYS 2 HB2 -0.00 -0.06 0.06 -0.04 2.97 2.93 1l1iA5 CYS 2 HB3 -0.00 0.08 0.04 -0.04 2.97 3.05 1l1iA5 THR 3 H 0.00 0.26 0.17 -0.55 8.28 8.16 1l1iA5 THR 3 HA 0.00 0.11 0.67 -0.75 4.39 4.42 1l1iA5 THR 3 HB 0.00 0.07 -0.10 -0.04 4.32 4.24 1l1iA5 THR 3 HG23 0.00 0.02 -0.08 -0.04 1.22 1.12 1l1iA5 GLY 4 H 0.00 0.08 0.18 -0.55 8.43 8.15 1l1iA5 GLY 4 HA2 0.00 0.27 0.86 -0.51 4.01 4.63 1l1iA5 GLY 4 HA3 0.00 0.02 0.37 -0.51 4.01 3.89 1l1iA5 GLY 5 H 0.00 0.39 0.15 -0.55 8.43 8.42 1l1iA5 GLY 5 HA2 0.00 0.01 0.42 -0.51 4.01 3.92 1l1iA5 GLY 5 HA3 0.00 0.09 0.60 -0.51 4.01 4.20 1l1iA5 ALA 6 H 0.01 0.12 0.15 -0.55 8.40 8.13 1l1iA5 ALA 6 HA 0.01 0.14 0.79 -0.75 4.34 4.52 1l1iA5 ALA 6 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 1l1iA5 ASP 7 H 0.01 0.18 0.27 -0.55 8.40 8.31 1l1iA5 ASP 7 HA 0.02 0.02 1.01 -0.75 4.63 4.92 1l1iA5 ASP 7 HB2 0.02 -0.06 0.08 -0.04 2.71 2.71 1l1iA5 ASP 7 HB3 0.01 0.05 -0.01 -0.04 2.70 2.71 1l1iA5 CYS 8 H 0.02 0.17 0.11 -0.55 8.50 8.26 1l1iA5 CYS 8 HA 0.01 0.28 0.91 -0.75 4.58 5.02 1l1iA5 CYS 8 HB2 0.01 0.23 0.16 -0.04 2.97 3.32 1l1iA5 CYS 8 HB3 0.00 -0.05 0.24 -0.04 2.97 3.12 1l1iA5 THR 9 H 0.01 0.07 -0.14 -0.55 8.28 7.67 1l1iA5 THR 9 HA 0.01 0.08 0.51 -0.75 4.39 4.23 1l1iA5 THR 9 HB 0.02 -0.04 0.03 -0.04 4.32 4.29 1l1iA5 THR 9 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 1l1iA5 SER 10 H 0.01 0.12 0.15 -0.55 8.46 8.19 1l1iA5 SER 10 HA 0.00 0.02 0.36 -0.75 4.49 4.11 1l1iA5 SER 10 HB2 0.00 -0.11 -0.21 -0.04 3.95 3.60 1l1iA5 SER 10 HB3 0.00 0.25 0.20 -0.04 3.93 4.34 1l1iA5 CYS 11 H 0.00 0.00 -0.49 -0.55 8.50 7.47 1l1iA5 CYS 11 HA -0.00 0.22 0.47 -0.75 4.58 4.51 1l1iA5 CYS 11 HB2 -0.00 0.31 0.04 -0.04 2.97 3.28 1l1iA5 CYS 11 HB3 -0.00 -0.07 -0.00 -0.04 2.97 2.85 1l1iA5 THR 12 H -0.00 0.00 0.12 -0.55 8.28 7.85 1l1iA5 THR 12 HA -0.01 0.12 0.75 -0.75 4.39 4.51 1l1iA5 THR 12 HB -0.00 -0.01 -0.04 -0.04 4.32 4.23 1l1iA5 THR 12 HG23 -0.00 0.04 -0.12 -0.04 1.22 1.10 1l1iA5 GLY 13 H -0.00 -0.00 0.13 -0.55 8.43 8.00 1l1iA5 GLY 13 HA2 -0.01 0.17 0.60 -0.51 4.01 4.26 1l1iA5 GLY 13 HA3 -0.00 -0.00 0.44 -0.51 4.01 3.93 1l1iA5 ALA 14 H -0.00 0.09 0.16 -0.55 8.40 8.10 1l1iA5 ALA 14 HA -0.01 0.00 0.62 -0.75 4.34 4.20 1l1iA5 ALA 14 HB3 -0.00 -0.01 0.15 -0.04 1.41 1.51 1l1iA5 CYS 15 H -0.00 0.30 0.25 -0.55 8.50 8.50 1l1iA5 CYS 15 HA -0.00 0.21 0.79 -0.75 4.58 4.82 1l1iA5 CYS 15 HB2 0.00 0.01 -0.13 -0.04 2.97 2.81 1l1iA5 CYS 15 HB3 -0.00 0.09 -0.07 -0.04 2.97 2.95 1l1iA5 THR 16 H 0.00 0.31 -0.10 -0.55 8.28 7.95 1l1iA5 THR 16 HA 0.00 0.18 0.75 -0.75 4.39 4.57 1l1iA5 THR 16 HB 0.00 -0.04 0.01 -0.04 4.32 4.25 1l1iA5 THR 16 HG23 0.00 0.07 0.02 -0.04 1.22 1.27 1l1iA5 GLY 17 H 0.01 0.33 -0.15 -0.55 8.43 8.07 1l1iA5 GLY 17 HA2 0.01 0.02 0.21 -0.51 4.01 3.73 1l1iA5 GLY 17 HA3 0.00 0.06 0.41 -0.51 4.01 3.98 1l1iA5 CYS 18 H 0.01 0.16 -0.20 -0.55 8.50 7.92 1l1iA5 CYS 18 HA 0.02 0.41 0.53 -0.75 4.58 4.77 1l1iA5 CYS 18 HB2 0.02 0.04 -0.14 -0.04 2.97 2.85 1l1iA5 CYS 18 HB3 0.02 -0.23 -0.01 -0.04 2.97 2.71 1l1iA5 GLY 19 H 0.02 0.46 0.21 -0.55 8.43 8.57 1l1iA5 GLY 19 HA2 0.04 -0.11 0.39 -0.51 4.01 3.81 1l1iA5 GLY 19 HA3 0.02 0.05 0.34 -0.51 4.01 3.91 1l1iA5 ASN 20 H 0.05 -0.06 -0.47 -0.55 8.53 7.51 1l1iA5 ASN 20 HA 0.28 0.24 0.92 -0.75 4.76 5.44 1l1iA5 ASN 20 HB2 0.12 0.02 -0.13 -0.04 2.88 2.85 1l1iA5 ASN 20 HB3 0.07 -0.15 -0.04 -0.04 2.79 2.62 1l1iA5 ASN 20 HD21 0.05 -0.09 -0.10 -0.04 7.03 6.85 1l1iA5 ASN 20 HD22 0.06 0.05 -0.08 -0.04 7.74 7.72 1l1iA5 CYS 21 H -0.04 0.29 0.17 -0.55 8.50 8.38 1l1iA5 CYS 21 HA -0.01 0.23 0.73 -0.75 4.58 4.78 1l1iA5 CYS 21 HB2 -0.07 0.08 -0.08 -0.04 2.97 2.85 1l1iA5 CYS 21 HB3 -0.03 -0.06 -0.08 -0.04 2.97 2.75 1l1iA5 PRO 22 HA -0.03 0.10 0.55 -0.51 4.44 4.55 1l1iA5 PRO 22 HB2 -0.01 0.10 0.07 -0.04 2.28 2.39 1l1iA5 PRO 22 HB3 -0.01 -0.04 0.06 -0.04 2.02 2.00 1l1iA5 PRO 22 HG2 -0.01 0.01 -0.19 -0.04 2.03 1.79 1l1iA5 PRO 22 HG3 -0.01 -0.04 -0.20 -0.04 2.03 1.74 1l1iA5 PRO 22 HD2 -0.02 0.07 0.06 -0.04 3.68 3.76 1l1iA5 PRO 22 HD3 -0.01 0.38 0.19 -0.04 3.65 4.17 1l1iA5 ASN 23 H -0.02 0.21 0.01 -0.55 8.53 8.18 1l1iA5 ASN 23 HA -0.03 0.23 0.81 -0.75 4.76 5.01 1l1iA5 ASN 23 HB2 -0.01 0.06 0.12 -0.04 2.88 3.00 1l1iA5 ASN 23 HB3 -0.02 0.00 0.12 -0.04 2.79 2.85 1l1iA5 ASN 23 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.89 1l1iA5 ASN 23 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.65 1l1iA5 ALA 24 H -0.03 -0.02 -0.24 -0.55 8.40 7.57 1l1iA5 ALA 24 HA -0.01 0.13 0.27 -0.75 4.34 3.97 1l1iA5 ALA 24 HB3 -0.02 0.02 0.01 -0.04 1.41 1.39 1l1iA5 VAL 25 H -0.01 0.14 0.14 -0.55 8.24 7.96 1l1iA5 VAL 25 HA -0.01 0.31 0.74 -0.75 4.13 4.42 1l1iA5 VAL 25 HB -0.01 -0.05 0.21 -0.04 2.12 2.23 1l1iA5 VAL 25 HG13 -0.01 0.05 0.05 -0.04 0.97 1.03 1l1iA5 VAL 25 HG23 -0.01 -0.02 0.00 -0.04 0.95 0.89 1l1iA5 THR 26 H -0.01 0.10 -0.24 -0.55 8.28 7.58 1l1iA5 THR 26 HA -0.01 0.17 0.54 -0.75 4.39 4.34 1l1iA5 THR 26 HB -0.00 -0.02 -0.10 -0.04 4.32 4.15 1l1iA5 THR 26 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20 1l1iA5 CYS 27 H -0.01 0.42 0.19 -0.55 8.50 8.56 1l1iA5 CYS 27 HA -0.00 0.20 1.00 -0.75 4.58 5.02 1l1iA5 CYS 27 HB2 -0.00 0.05 -0.15 -0.04 2.97 2.82 1l1iA5 CYS 27 HB3 -0.00 0.13 0.03 -0.04 2.97 3.09 1l1iA5 THR 28 H -0.00 0.41 0.20 -0.55 8.28 8.34 1l1iA5 THR 28 HA -0.00 0.07 0.84 -0.75 4.39 4.55 1l1iA5 THR 28 HB -0.00 -0.04 0.22 -0.04 4.32 4.45 1l1iA5 THR 28 HG23 -0.00 0.02 -0.03 -0.04 1.22 1.16 1l1iA5 ASN 29 H -0.00 -0.01 -0.01 -0.55 8.53 7.97 1l1iA5 ASN 29 HA -0.00 0.14 -0.12 -0.75 4.76 4.02 1l1iA5 ASN 29 HB2 -0.00 0.01 -0.36 -0.04 2.88 2.49 1l1iA5 ASN 29 HB3 0.00 -0.12 0.26 -0.04 2.79 2.89 1l1iA5 ASN 29 HD21 0.00 -0.14 0.16 -0.04 7.03 7.02 1l1iA5 ASN 29 HD22 0.00 0.02 0.14 -0.04 7.74 7.86 1l1iA5 SER 30 H 0.00 0.28 0.19 -0.55 8.46 8.40 1l1iA5 SER 30 HA 0.01 0.04 0.25 -0.75 4.49 4.04 1l1iA5 SER 30 HB2 0.01 -0.15 -0.44 -0.04 3.95 3.33 1l1iA5 SER 30 HB3 0.02 0.28 0.15 -0.04 3.93 4.34 1l1iA5 GLN 31 H 0.03 0.29 0.02 -0.55 8.47 8.27 1l1iA5 GLN 31 HA 0.03 -0.03 0.75 -0.75 4.36 4.36 1l1iA5 GLN 31 HB2 0.04 -0.08 0.17 -0.04 2.15 2.23 1l1iA5 GLN 31 HB3 0.02 0.04 -0.03 -0.04 2.02 2.01 1l1iA5 GLN 31 HG2 0.03 -0.09 0.02 -0.04 2.40 2.32 1l1iA5 GLN 31 HG3 0.01 0.12 0.01 -0.04 2.39 2.49 1l1iA5 GLN 31 HE21 0.01 -0.11 -0.12 -0.04 6.97 6.70 1l1iA5 GLN 31 HE22 0.00 0.07 -0.06 -0.04 7.69 7.66 1l1iA5 HIS 32 H 0.10 0.01 0.19 -0.55 8.41 8.16 1l1iA5 HIS 32 HA 0.01 -0.03 0.40 -0.75 4.63 4.25 1l1iA5 HIS 32 HB2 0.00 0.10 -0.04 -0.04 3.26 3.29 1l1iA5 HIS 32 HB3 0.00 0.10 0.31 -0.04 3.20 3.57 1l1iA5 HIS 32 HD2 0.01 -0.08 0.11 -0.04 6.97 6.97 1l1iA5 HIS 32 HE1 0.00 0.01 0.08 -0.04 7.75 7.80 1l1iA5 CYS 33 H 0.05 -0.01 -0.28 -0.55 8.50 7.72 1l1iA5 CYS 33 HA -0.04 0.25 0.76 -0.75 4.58 4.80 1l1iA5 CYS 33 HB2 0.01 -0.09 -0.19 -0.04 2.97 2.66 1l1iA5 CYS 33 HB3 -0.01 -0.03 0.02 -0.04 2.97 2.92 1l1iA5 VAL 34 H -0.01 0.19 -0.34 -0.55 8.24 7.54 1l1iA5 VAL 34 HA 0.02 -0.07 0.45 -0.75 4.13 3.78 1l1iA5 VAL 34 HB 0.05 -0.04 0.03 -0.04 2.12 2.11 1l1iA5 VAL 34 HG13 0.08 -0.04 -0.08 -0.04 0.97 0.89 1l1iA5 VAL 34 HG23 0.00 0.06 -0.09 -0.04 0.95 0.89 1l1iA5 LYS 35 H -0.04 0.14 -0.23 -0.55 8.42 7.74 1l1iA5 LYS 35 HA -0.00 0.15 0.62 -0.75 4.32 4.33 1l1iA5 LYS 35 HB2 -0.02 0.03 0.08 -0.04 1.87 1.92 1l1iA5 LYS 35 HB3 -0.03 -0.07 0.02 -0.04 1.79 1.67 1l1iA5 LYS 35 HG2 -0.05 -0.00 -0.27 -0.04 1.46 1.10 1l1iA5 LYS 35 HG3 -0.03 0.05 -0.07 -0.04 1.46 1.37 1l1iA5 LYS 35 HD2 -0.08 -0.05 0.00 -0.04 1.69 1.53 1l1iA5 LYS 35 HD3 -0.05 0.10 -0.02 -0.04 1.68 1.67 1l1iA5 LYS 35 HE2 -0.03 -0.07 0.01 -0.04 2.99 2.87 1l1iA5 LYS 35 HE3 -0.03 0.05 0.05 -0.04 2.99 3.02 1l1iA5 ALA 36 H -0.01 0.14 -0.85 -0.55 8.40 7.13 1l1iA5 ALA 36 HA -0.01 0.21 0.59 -0.75 4.34 4.38 1l1iA5 ALA 36 HB3 -0.01 -0.06 -0.22 -0.04 1.41 1.08 1l1iA5 ASN 37 H -0.01 0.55 0.22 -0.55 8.53 8.75 1l1iA5 ASN 37 HA 0.00 0.14 0.31 -0.75 4.76 4.45 1l1iA5 ASN 37 HB2 -0.00 0.24 0.28 -0.04 2.88 3.35 1l1iA5 ASN 37 HB3 -0.00 -0.07 0.03 -0.04 2.79 2.70 1l1iA5 ASN 37 HD21 0.00 -0.04 0.03 -0.04 7.03 6.99 1l1iA5 ASN 37 HD22 0.00 -0.01 0.02 -0.04 7.74 7.72 1l1iA5 THR 38 H -0.00 0.26 -0.03 -0.55 8.28 7.96 1l1iA5 THR 38 HA -0.01 0.04 0.83 -0.75 4.39 4.51 1l1iA5 THR 38 HB -0.00 -0.03 -0.02 -0.04 4.32 4.22 1l1iA5 THR 38 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 1l1iA5 CYS 39 H -0.01 0.52 0.27 -0.55 8.50 8.74 1l1iA5 CYS 39 HA -0.01 0.31 0.96 -0.75 4.58 5.09 1l1iA5 CYS 39 HB2 -0.02 -0.06 0.04 -0.04 2.97 2.89 1l1iA5 CYS 39 HB3 -0.01 -0.12 -0.03 -0.04 2.97 2.77 1l1iA5 THR 40 H -0.01 0.24 0.06 -0.55 8.28 8.02 1l1iA5 THR 40 HA -0.01 0.02 0.68 -0.75 4.39 4.33 1l1iA5 THR 40 HB -0.00 -0.03 0.16 -0.04 4.32 4.40 1l1iA5 THR 40 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.18 1l1iA5 GLY 41 H -0.01 -0.06 -0.01 -0.55 8.43 7.80 1l1iA5 GLY 41 HA2 -0.01 0.16 0.25 -0.51 4.01 3.90 1l1iA5 GLY 41 HA3 -0.00 0.15 0.57 -0.51 4.01 4.22 1l1iA5 SER 42 H -0.01 -0.14 -0.19 -0.55 8.46 7.57 1l1iA5 SER 42 HA -0.00 0.39 0.83 -0.75 4.49 4.95 1l1iA5 SER 42 HB2 -0.01 -0.19 -0.24 -0.04 3.95 3.48 1l1iA5 SER 42 HB3 -0.00 -0.25 -0.11 -0.04 3.93 3.53 1l1iA5 THR 43 H 0.00 0.17 -0.03 -0.55 8.28 7.87 1l1iA5 THR 43 HA -0.03 -0.11 0.97 -0.75 4.39 4.47 1l1iA5 THR 43 HB -0.01 0.04 0.06 -0.04 4.32 4.37 1l1iA5 THR 43 HG23 -0.00 0.10 -0.29 -0.04 1.22 0.99 1l1iA5 ASP 44 H 0.02 0.17 0.11 -0.55 8.40 8.15 1l1iA5 ASP 44 HA 0.03 0.13 0.28 -0.75 4.63 4.31 1l1iA5 ASP 44 HB2 0.07 -0.27 0.23 -0.04 2.71 2.70 1l1iA5 ASP 44 HB3 0.08 0.12 0.10 -0.04 2.70 2.96 1l1iA5 CYS 45 H -0.05 0.17 0.29 -0.55 8.50 8.36 1l1iA5 CYS 45 HA 0.00 0.22 0.82 -0.75 4.58 4.87 1l1iA5 CYS 45 HB2 -0.06 -0.08 0.03 -0.04 2.97 2.82 1l1iA5 CYS 45 HB3 -0.03 0.03 -0.03 -0.04 2.97 2.90 1l1iA5 ASN 46 H 0.05 0.09 0.17 -0.55 8.53 8.29 1l1iA5 ASN 46 HA 0.18 0.25 0.88 -0.75 4.76 5.31 1l1iA5 ASN 46 HB2 0.19 -0.07 0.11 -0.04 2.88 3.07 1l1iA5 ASN 46 HB3 0.08 0.02 0.13 -0.04 2.79 2.98 1l1iA5 ASN 46 HD21 0.10 -0.05 0.04 -0.04 7.03 7.08 1l1iA5 ASN 46 HD22 -0.03 0.02 0.02 -0.04 7.74 7.71 1l1iA5 THR 47 H 0.03 0.40 0.25 -0.55 8.28 8.41 1l1iA5 THR 47 HA 0.03 0.12 0.57 -0.75 4.39 4.35 1l1iA5 THR 47 HB 0.01 -0.02 -0.01 -0.04 4.32 4.26 1l1iA5 THR 47 HG23 0.02 -0.04 -0.01 -0.04 1.22 1.14 1l1iA5 ALA 48 H 0.01 -0.19 -0.36 -0.55 8.40 7.31 1l1iA5 ALA 48 HA 0.00 0.24 0.23 -0.75 4.34 4.05 1l1iA5 ALA 48 HB3 -0.01 -0.07 -0.12 -0.04 1.41 1.16 1l1iA5 GLN 49 H 0.00 0.87 0.45 -0.55 8.47 9.24 1l1iA5 GLN 49 HA 0.01 0.32 0.70 -0.75 4.36 4.64 1l1iA5 GLN 49 HB2 0.00 0.10 0.22 -0.04 2.15 2.43 1l1iA5 GLN 49 HB3 0.00 -0.12 0.18 -0.04 2.02 2.04 1l1iA5 GLN 49 HG2 0.01 0.14 0.02 -0.04 2.40 2.54 1l1iA5 GLN 49 HG3 0.01 0.05 0.04 -0.04 2.39 2.45 1l1iA5 GLN 49 HE21 0.01 0.06 0.02 -0.04 6.97 7.02 1l1iA5 GLN 49 HE22 0.01 -0.06 0.03 -0.04 7.69 7.63 1l1iA5 THR 50 H -0.01 0.22 -0.00 -0.55 8.28 7.94 1l1iA5 THR 50 HA -0.01 -0.10 0.46 -0.75 4.39 3.99 1l1iA5 THR 50 HB -0.00 0.22 -0.13 -0.04 4.32 4.37 1l1iA5 THR 50 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 1l1iA5 CYS 51 H -0.01 0.68 0.37 -0.55 8.50 8.99 1l1iA5 CYS 51 HA -0.02 0.43 0.53 -0.75 4.58 4.77 1l1iA5 CYS 51 HB2 -0.03 -0.37 0.12 -0.04 2.97 2.65 1l1iA5 CYS 51 HB3 -0.03 0.16 -0.03 -0.04 2.97 3.03 1l1iA5 THR 52 H -0.02 -0.13 0.15 -0.55 8.28 7.74 1l1iA5 THR 52 HA -0.01 0.20 0.88 -0.75 4.39 4.70 1l1iA5 THR 52 HB -0.01 0.07 -0.08 -0.04 4.32 4.26 1l1iA5 THR 52 HG23 -0.01 -0.07 -0.00 -0.04 1.22 1.10 1l1iA5 ASN 53 H -0.02 -0.27 0.12 -0.55 8.53 7.81 1l1iA5 ASN 53 HA -0.02 0.44 0.18 -0.75 4.76 4.61 1l1iA5 ASN 53 HB2 -0.01 -0.07 -0.34 -0.04 2.88 2.42 1l1iA5 ASN 53 HB3 -0.01 -0.06 0.22 -0.04 2.79 2.91 1l1iA5 ASN 53 HD21 -0.01 0.50 0.42 -0.04 7.03 7.90 1l1iA5 ASN 53 HD22 -0.01 -0.10 0.17 -0.04 7.74 7.75 1l1iA5 SER 54 H -0.03 -0.12 0.09 -0.55 8.46 7.85 1l1iA5 SER 54 HA -0.03 0.95 1.13 -0.75 4.49 5.79 1l1iA5 SER 54 HB2 -0.06 -0.03 0.04 -0.04 3.95 3.85 1l1iA5 SER 54 HB3 -0.08 -0.09 0.19 -0.04 3.93 3.91 1l1iA5 LYS 55 H -0.07 0.06 0.22 -0.55 8.42 8.07 1l1iA5 LYS 55 HA -0.06 0.23 0.81 -0.75 4.32 4.55 1l1iA5 LYS 55 HB2 -0.02 -0.12 0.01 -0.04 1.87 1.70 1l1iA5 LYS 55 HB3 -0.00 0.04 0.15 -0.04 1.79 1.93 1l1iA5 LYS 55 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 1l1iA5 LYS 55 HG3 -0.02 0.09 -0.65 -0.04 1.46 0.84 1l1iA5 LYS 55 HD2 -0.00 0.10 -0.08 -0.04 1.69 1.66 1l1iA5 LYS 55 HD3 -0.00 -0.10 -0.05 -0.04 1.68 1.49 1l1iA5 LYS 55 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1l1iA5 LYS 55 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1l1iA5 ASP 56 H -0.21 -0.02 0.09 -0.55 8.40 7.71 1l1iA5 ASP 56 HA -1.09 0.27 0.63 -0.75 4.63 3.69 1l1iA5 ASP 56 HB2 -0.08 -0.20 -0.26 -0.04 2.71 2.13 1l1iA5 ASP 56 HB3 -0.09 -0.01 -0.04 -0.04 2.70 2.52 1l1iA5 CYS 57 H -0.35 0.01 -0.09 -0.55 8.50 7.52 1l1iA5 CYS 57 HA -0.17 0.37 0.56 -0.75 4.58 4.58 1l1iA5 CYS 57 HB2 -0.13 -0.05 -0.09 -0.04 2.97 2.66 1l1iA5 CYS 57 HB3 -0.07 0.03 -0.03 -0.04 2.97 2.86 1l1iA5 PHE 58 H -0.47 0.67 0.04 -0.55 8.34 8.02 1l1iA5 PHE 58 HA 0.12 -0.19 0.50 -0.75 4.62 4.30 1l1iA5 PHE 58 HB2 -0.04 0.06 0.05 -0.04 3.15 3.19 1l1iA5 PHE 58 HB3 -0.05 -0.06 0.08 -0.04 3.06 2.99 1l1iA5 PHE 58 HD2 0.01 -0.06 0.03 -0.04 7.28 7.21 1l1iA5 PHE 58 HE2 -0.01 -0.09 0.04 -0.04 7.38 7.27 1l1iA5 PHE 58 HZ -0.02 -0.03 0.08 -0.04 7.32 7.31 1l1iA5 GLU 59 H 0.12 0.09 0.03 -0.55 8.60 8.30 1l1iA5 GLU 59 HA 0.09 0.23 0.81 -0.75 4.29 4.66 1l1iA5 GLU 59 HB2 0.09 -0.11 0.09 -0.04 2.09 2.12 1l1iA5 GLU 59 HB3 0.06 0.23 0.03 -0.04 1.99 2.27 1l1iA5 GLU 59 HG2 0.04 -0.05 0.03 -0.04 2.34 2.32 1l1iA5 GLU 59 HG3 0.04 -0.00 0.11 -0.04 2.34 2.45 1l1iA5 ALA 60 H 0.02 -0.17 -0.49 -0.55 8.40 7.21 1l1iA5 ALA 60 HA 0.01 0.00 0.05 -0.75 4.34 3.65 1l1iA5 ALA 60 HB3 -0.02 -0.04 -0.29 -0.04 1.41 1.02 1l1iA5 ASN 61 H 0.00 0.30 0.03 -0.55 8.53 8.32 1l1iA5 ASN 61 HA 0.01 0.25 0.98 -0.75 4.76 5.25 1l1iA5 ASN 61 HB2 0.00 0.01 0.23 -0.04 2.88 3.08 1l1iA5 ASN 61 HB3 0.01 -0.09 0.13 -0.04 2.79 2.79 1l1iA5 ASN 61 HD21 0.01 -0.07 0.12 -0.04 7.03 7.04 1l1iA5 ASN 61 HD22 0.01 -0.02 0.07 -0.04 7.74 7.77 1l1iA5 THR 62 H -0.00 0.08 0.26 -0.55 8.28 8.07 1l1iA5 THR 62 HA -0.00 0.15 1.01 -0.75 4.39 4.79 1l1iA5 THR 62 HB -0.01 -0.00 0.26 -0.04 4.32 4.53 1l1iA5 THR 62 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.19 1l1iA5 CYS 63 H -0.01 0.28 0.03 -0.55 8.50 8.25 1l1iA5 CYS 63 HA -0.02 0.00 0.70 -0.75 4.58 4.51 1l1iA5 CYS 63 HB2 -0.01 0.35 0.16 -0.04 2.97 3.42 1l1iA5 CYS 63 HB3 -0.02 -0.06 -0.10 -0.04 2.97 2.76 1l1iA5 THR 64 H -0.02 0.25 -0.06 -0.55 8.28 7.90 1l1iA5 THR 64 HA -0.01 0.10 0.90 -0.75 4.39 4.62 1l1iA5 THR 64 HB -0.01 0.07 0.08 -0.04 4.32 4.42 1l1iA5 THR 64 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 1l1iA5 ASP 65 H -0.01 0.25 -0.07 -0.55 8.40 8.01 1l1iA5 ASP 65 HA -0.01 0.21 0.21 -0.75 4.63 4.28 1l1iA5 ASP 65 HB2 -0.01 0.29 0.28 -0.04 2.71 3.23 1l1iA5 ASP 65 HB3 -0.01 -0.04 0.20 -0.04 2.70 2.81 1l1iA5 SER 66 H -0.02 0.05 -0.34 -0.55 8.46 7.61 1l1iA5 SER 66 HA -0.02 0.42 0.90 -0.75 4.49 5.03 1l1iA5 SER 66 HB2 -0.04 0.03 -0.21 -0.04 3.95 3.69 1l1iA5 SER 66 HB3 -0.06 0.03 -0.13 -0.04 3.93 3.73 1l1iA5 THR 67 H -0.03 0.47 0.23 -0.55 8.28 8.41 1l1iA5 THR 67 HA 0.01 0.06 0.91 -0.75 4.39 4.61 1l1iA5 THR 67 HB 0.01 0.02 0.01 -0.04 4.32 4.32 1l1iA5 THR 67 HG23 0.00 0.02 0.06 -0.04 1.22 1.26 1l1iA5 ASN 68 H 0.06 -0.00 -0.43 -0.55 8.53 7.61 1l1iA5 ASN 68 HA 0.24 -0.02 0.12 -0.75 4.76 4.34 1l1iA5 ASN 68 HB2 0.05 0.12 -0.60 -0.04 2.88 2.42 1l1iA5 ASN 68 HB3 0.14 -0.03 0.09 -0.04 2.79 2.94 1l1iA5 ASN 68 HD21 0.16 0.11 -0.07 -0.04 7.03 7.19 1l1iA5 ASN 68 HD22 0.19 -0.01 -0.04 -0.04 7.74 7.83 1l1iA5 CYS 69 H 0.09 0.15 -0.06 -0.55 8.50 8.13 1l1iA5 CYS 69 HA 0.06 0.42 0.48 -0.75 4.58 4.78 1l1iA5 CYS 69 HB2 0.02 -0.08 -0.03 -0.04 2.97 2.83 1l1iA5 CYS 69 HB3 0.03 0.05 -0.16 -0.04 2.97 2.85 1l1iA5 TYR 70 H 0.60 0.16 -0.27 -0.55 8.29 8.23 1l1iA5 TYR 70 HA 0.10 -0.04 0.29 -0.75 4.56 4.16 1l1iA5 TYR 70 HB2 0.21 0.01 0.17 -0.04 3.06 3.41 1l1iA5 TYR 70 HB3 0.08 0.04 0.07 -0.04 2.98 3.12 1l1iA5 TYR 70 HD2 0.17 -0.02 -0.14 -0.04 7.15 7.12 1l1iA5 TYR 70 HE2 0.07 -0.03 -0.05 -0.04 6.85 6.80 1l1iA5 LYS 71 H 0.04 0.15 0.29 -0.55 8.42 8.35 1l1iA5 LYS 71 HA 0.04 -0.08 0.37 -0.75 4.32 3.89 1l1iA5 LYS 71 HB2 0.09 -0.12 -0.28 -0.04 1.87 1.52 1l1iA5 LYS 71 HB3 0.08 0.23 0.49 -0.04 1.79 2.56 1l1iA5 LYS 71 HG2 0.04 0.00 -0.03 -0.04 1.46 1.43 1l1iA5 LYS 71 HG3 0.03 -0.07 0.01 -0.04 1.46 1.40 1l1iA5 LYS 71 HD2 0.03 -0.05 -0.00 -0.04 1.69 1.62 1l1iA5 LYS 71 HD3 0.05 -0.05 -0.01 -0.04 1.68 1.63 1l1iA5 LYS 71 HE2 0.06 0.03 0.04 -0.04 2.99 3.08 1l1iA5 LYS 71 HE3 0.05 0.07 0.06 -0.04 2.99 3.13 1l1iA5 ALA 72 H 0.02 0.09 0.13 -0.55 8.40 8.10 1l1iA5 ALA 72 HA 0.02 0.31 0.85 -0.75 4.34 4.76 1l1iA5 ALA 72 HB3 0.01 0.03 -0.15 -0.04 1.41 1.26 1l1iA5 THR 73 H 0.01 0.36 0.22 -0.55 8.28 8.32 1l1iA5 THR 73 HA -0.00 0.08 0.55 -0.75 4.39 4.27 1l1iA5 THR 73 HB 0.00 0.01 0.14 -0.04 4.32 4.44 1l1iA5 THR 73 HG23 0.00 -0.04 0.13 -0.04 1.22 1.27 1l1iA5 ALA 74 H -0.00 0.14 0.02 -0.55 8.40 8.00 1l1iA5 ALA 74 HA -0.01 0.18 0.94 -0.75 4.34 4.70 1l1iA5 ALA 74 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 1l1iA5 CYS 75 H -0.02 0.19 0.01 -0.55 8.50 8.13 1l1iA5 CYS 75 HA -0.03 0.18 0.73 -0.75 4.58 4.70 1l1iA5 CYS 75 HB2 -0.04 -0.01 -0.36 -0.04 2.97 2.52 1l1iA5 CYS 75 HB3 -0.05 0.25 0.13 -0.04 2.97 3.26 1l1iA5 THR 76 H -0.02 0.32 0.02 -0.55 8.28 8.05 1l1iA5 THR 76 HA -0.02 0.19 0.84 -0.75 4.39 4.65 1l1iA5 THR 76 HB -0.01 -0.06 0.22 -0.04 4.32 4.42 1l1iA5 THR 76 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.16 1l1iA5 ASN 77 H -0.02 0.34 0.10 -0.55 8.53 8.40 1l1iA5 ASN 77 HA -0.02 0.10 0.30 -0.75 4.76 4.39 1l1iA5 ASN 77 HB2 -0.01 -0.04 -0.08 -0.04 2.88 2.71 1l1iA5 ASN 77 HB3 -0.01 0.18 0.11 -0.04 2.79 3.03 1l1iA5 ASN 77 HD21 -0.01 0.04 0.04 -0.04 7.03 7.06 1l1iA5 ASN 77 HD22 -0.00 -0.03 0.01 -0.04 7.74 7.67 1l1iA5 SER 78 H -0.03 0.13 -0.36 -0.55 8.46 7.66 1l1iA5 SER 78 HA -0.01 0.15 0.69 -0.75 4.49 4.56 1l1iA5 SER 78 HB2 -0.02 -0.10 -0.17 -0.04 3.95 3.61 1l1iA5 SER 78 HB3 -0.02 0.24 -0.03 -0.04 3.93 4.08 1l1iA5 SER 79 H 0.00 0.19 0.03 -0.55 8.46 8.14 1l1iA5 SER 79 HA 0.02 0.30 0.68 -0.75 4.49 4.73 1l1iA5 SER 79 HB2 0.02 0.07 0.06 -0.04 3.95 4.06 1l1iA5 SER 79 HB3 0.05 -0.22 0.02 -0.04 3.93 3.74 1l1iA5 GLY 80 H 0.07 0.24 0.05 -0.55 8.43 8.24 1l1iA5 GLY 80 HA2 0.03 0.07 0.32 -0.51 4.01 3.92 1l1iA5 GLY 80 HA3 0.07 -0.21 0.47 -0.51 4.01 3.83 1l1iA5 CYS 81 H -0.00 0.33 -0.81 -0.55 8.50 7.47 1l1iA5 CYS 81 HA -0.02 0.15 0.54 -0.75 4.58 4.49 1l1iA5 CYS 81 HB2 -0.03 0.12 -0.06 -0.04 2.97 2.95 1l1iA5 CYS 81 HB3 -0.00 0.04 0.00 -0.04 2.97 2.97 1l1iA5 PRO 82 HA -0.28 -0.06 0.34 -0.51 4.44 3.92 1l1iA5 PRO 82 HB2 -0.07 0.04 0.20 -0.04 2.28 2.40 1l1iA5 PRO 82 HB3 -0.07 -0.01 0.12 -0.04 2.02 2.01 1l1iA5 PRO 82 HG2 -0.03 0.16 0.12 -0.04 2.03 2.23 1l1iA5 PRO 82 HG3 -0.03 -0.01 0.12 -0.04 2.03 2.07 1l1iA5 PRO 82 HD2 -0.04 0.22 0.13 -0.04 3.68 3.95 1l1iA5 PRO 82 HD3 -0.03 0.04 0.26 -0.04 3.65 3.88 1l1iA5 GLY 83 H -0.73 -0.02 0.24 -0.55 8.43 7.37 1l1iA5 GLY 83 HA2 -0.14 -0.00 0.33 -0.51 4.01 3.68 1l1iA5 GLY 83 HA3 -0.13 0.09 0.51 -0.51 4.01 3.98 1l1iA5 HIS 84 H -0.55 -0.03 0.09 -0.55 8.41 7.38 1l1iA5 HIS 84 HA -0.01 0.13 0.33 -0.75 4.63 4.33 1l1iA5 HIS 84 HB2 -0.01 0.03 0.08 -0.04 3.26 3.32 1l1iA5 HIS 84 HB3 -0.01 0.03 0.07 -0.04 3.20 3.24 1l1iA5 HIS 84 HD2 -0.02 0.03 0.03 -0.04 6.97 6.96 1l1iA5 HIS 84 HE1 -0.06 0.17 -0.14 -0.04 7.75 7.68